Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10524. 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-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integral= grid=ultrafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.58501 1.38852 0.51305 H -0.58574 2.46585 0.41729 H -0.13855 1.04127 1.43829 C -1.32309 0.59398 -0.29814 H -1.94196 1.01958 -1.08861 C -1.17034 -0.84068 -0.29388 H -1.68413 -1.39201 -1.08161 C -0.27807 -1.45586 0.52018 H -0.05861 -2.51202 0.43451 H 0.07317 -1.01912 1.44939 C 1.56506 -0.53438 -0.25036 H 1.40156 -1.1273 -1.14213 H 2.07256 -1.064 0.54609 C 1.43853 0.8137 -0.25356 H 1.82348 1.43324 0.54553 H 1.15571 1.36279 -1.14258 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H10 Dist= 4.37D+00. Add virtual bond connecting atoms H13 and H10 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.23D+00. Add virtual bond connecting atoms C14 and H3 Dist= 4.39D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0816 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0844 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3543 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2389 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3241 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0904 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4428 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0902 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3555 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0821 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0851 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.313 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.1944 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.354 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0819 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2524 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.0721 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 103.0633 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 123.1995 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 97.8656 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9672 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.5955 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.766 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.7983 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.5179 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.9762 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.9326 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 123.003 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.6878 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2637 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.1909 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 86.2274 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.1366 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 85.9954 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8499 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 113.1343 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6338 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1132 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.9299 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 122.1769 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8323 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 85.5069 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 85.1149 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 99.1594 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 69.3721 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 111.7706 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 122.3522 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.0982 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1459 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.5553 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.8608 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 165.7518 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -23.9427 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -110.2894 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 60.0161 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -177.262 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 59.8994 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.8428 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -51.6478 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -174.4864 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 70.7714 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -170.6369 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) -0.1886 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0563 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 170.5047 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -171.3587 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 24.9601 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -61.0582 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -1.3066 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -164.9878 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 108.9939 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,13) -118.3735 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) 76.6707 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -70.1339 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 175.3341 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.4946 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) 55.346 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) -59.186 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 177.9745 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) -122.0732 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.4113 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,3) 25.7312 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 97.0512 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -97.2667 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.5847 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) -0.4422 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 70.8778 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -123.4401 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 97.6691 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) 123.8116 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -164.8684 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.8137 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.4252 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) -72.2827 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.9627 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 164.7194 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 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 -0.585008 1.388524 0.513050 2 1 0 -0.585736 2.465849 0.417291 3 1 0 -0.138548 1.041265 1.438294 4 6 0 -1.323091 0.593981 -0.298136 5 1 0 -1.941963 1.019579 -1.088605 6 6 0 -1.170340 -0.840680 -0.293875 7 1 0 -1.684134 -1.392010 -1.081613 8 6 0 -0.278071 -1.455857 0.520181 9 1 0 -0.058610 -2.512015 0.434511 10 1 0 0.073173 -1.019118 1.449390 11 6 0 1.565063 -0.534376 -0.250358 12 1 0 1.401561 -1.127297 -1.142125 13 1 0 2.072556 -1.063997 0.546094 14 6 0 1.438531 0.813695 -0.253561 15 1 0 1.823479 1.433236 0.545534 16 1 0 1.155712 1.362789 -1.142584 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081573 0.000000 3 H 1.084432 1.808829 0.000000 4 C 1.354285 2.135279 2.149045 0.000000 5 H 2.131372 2.489733 3.104512 1.090402 0.000000 6 C 2.441944 3.432296 2.758028 1.442776 2.165078 7 H 3.388569 4.282087 3.828785 2.165259 2.425342 8 C 2.860903 3.935101 2.664210 2.442037 3.388881 9 H 3.936682 5.005726 3.693206 3.432622 4.282413 10 H 2.665835 3.693831 2.071262 2.757805 3.828639 11 C 2.983813 3.751405 2.869927 3.101114 3.926406 12 H 3.607688 4.392246 3.705828 3.331493 3.973801 13 H 3.616434 4.420737 3.180744 3.871955 4.809355 14 C 2.238935 2.697649 2.324078 2.770707 3.488184 15 H 2.409121 2.624319 2.190939 3.364079 4.125539 16 H 2.402476 2.585071 2.905068 2.729216 3.117098 6 7 8 9 10 6 C 0.000000 7 H 1.090174 0.000000 8 C 1.355461 2.132331 0.000000 9 H 2.135381 2.489050 1.082115 0.000000 10 H 2.148753 3.103732 1.085146 1.809997 0.000000 11 C 2.752843 3.461763 2.200000 2.648852 2.312975 12 H 2.723298 3.097620 2.385870 2.556428 2.914150 13 H 3.357349 4.107279 2.383206 2.578968 2.194423 14 C 3.089464 3.911757 2.948943 3.711499 2.850166 15 H 3.852045 4.788838 3.572676 4.372595 3.145563 16 H 3.314529 3.956938 3.572854 4.356135 3.682893 11 12 13 14 15 11 C 0.000000 12 H 1.083299 0.000000 13 H 1.082767 1.817780 0.000000 14 C 1.354000 2.135032 2.137092 0.000000 15 H 2.138158 3.095567 2.509624 1.081928 0.000000 16 H 2.136088 2.502193 3.095404 1.082521 1.816760 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585006 -1.388525 0.513050 2 1 0 0.585733 -2.465850 0.417291 3 1 0 0.138547 -1.041265 1.438294 4 6 0 1.323090 -0.593983 -0.298136 5 1 0 1.941962 -1.019581 -1.088605 6 6 0 1.170341 0.840679 -0.293875 7 1 0 1.684136 1.392008 -1.081613 8 6 0 0.278073 1.455857 0.520181 9 1 0 0.058613 2.512015 0.434511 10 1 0 -0.073172 1.019118 1.449390 11 6 0 -1.565062 0.534378 -0.250358 12 1 0 -1.401560 1.127299 -1.142125 13 1 0 -2.072555 1.064000 0.546094 14 6 0 -1.438532 -0.813693 -0.253561 15 1 0 -1.823481 -1.433234 0.545534 16 1 0 -1.155714 -1.362787 -1.142584 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3291467 3.7457323 2.3904238 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 1.105501292952 -2.623931383890 0.969524280044 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 1.106874401888 -4.659780591764 0.788565995285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.261815005502 -1.967705894387 2.717982046140 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.500277952448 -1.122464502377 -0.563395102787 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.669775512009 -1.926729665371 -2.057165029323 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.211623873879 1.588652251457 -0.555342979735 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 16 - 16 3.182555159152 2.630513714743 -2.043952064202 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 C8 Shell 8 SP 6 bf 17 - 20 0.525481318351 2.751170467776 0.982999917098 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 H9 Shell 9 S 6 bf 21 - 21 0.110762691877 4.747020372856 0.821107079293 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.138274706226 1.925854217724 2.738950447310 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.957539401743 1.009828209310 -0.473107767610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.648563962184 2.130286121378 -2.158303171955 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.916560902173 2.010668083816 1.031968390379 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.718431842737 -1.537657095117 -0.479160560414 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.445879640052 -2.708418980006 1.030910143745 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.183982718694 -2.575295061946 -2.159170556250 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.5125345148 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) = 0.107191876221 A.U. after 15 cycles NFock= 14 Conv=0.50D-08 -V/T= 1.0051 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=1.61D-02 Max=1.15D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.49D-03 Max=2.92D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.29D-04 Max=4.68D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.19D-05 Max=6.61D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.21D-05 Max=1.16D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.37D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.57D-07 Max=3.40D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 42 RMS=6.45D-08 Max=6.47D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=1.31D-08 Max=1.09D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=1.88D-09 Max=8.79D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05830 -0.95859 -0.93387 -0.80526 -0.75250 Alpha occ. eigenvalues -- -0.66096 -0.62071 -0.58868 -0.53741 -0.51555 Alpha occ. eigenvalues -- -0.50810 -0.46073 -0.45444 -0.43920 -0.42906 Alpha occ. eigenvalues -- -0.33801 -0.33326 Alpha virt. eigenvalues -- 0.01626 0.03910 0.09168 0.17586 0.19502 Alpha virt. eigenvalues -- 0.20988 0.21567 0.21704 0.21990 0.22146 Alpha virt. eigenvalues -- 0.22891 0.23593 0.23739 0.23861 0.24645 Alpha virt. eigenvalues -- 0.24659 0.24898 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05830 -0.95859 -0.93387 -0.80526 -0.75250 1 1 C 1S 0.34890 -0.13034 -0.46703 0.36297 0.02378 2 1PX 0.03009 -0.10216 -0.05457 -0.06091 0.14781 3 1PY 0.10421 -0.05388 -0.00394 -0.09360 0.04027 4 1PZ -0.06154 0.04542 0.06592 0.12095 -0.06518 5 2 H 1S 0.11957 -0.03507 -0.21948 0.21577 -0.01489 6 3 H 1S 0.16228 -0.01822 -0.17144 0.23416 -0.05541 7 4 C 1S 0.41791 -0.30476 -0.29201 -0.27747 0.17484 8 1PX -0.09236 -0.00087 0.06079 -0.12502 0.03378 9 1PY 0.04866 -0.04721 0.21769 -0.22142 -0.10424 10 1PZ 0.06412 -0.02053 -0.07033 0.18387 0.00127 11 5 H 1S 0.13884 -0.12381 -0.13258 -0.19338 0.11430 12 6 C 1S 0.42031 -0.27891 0.31155 -0.28266 -0.16842 13 1PX -0.08181 -0.02071 -0.10335 -0.16802 -0.00483 14 1PY -0.06581 0.06299 0.19606 0.18561 -0.11165 15 1PZ 0.06434 -0.01402 0.07203 0.18437 -0.01100 16 7 H 1S 0.13983 -0.11238 0.14106 -0.19619 -0.10662 17 8 C 1S 0.35546 -0.08677 0.47355 0.35939 -0.03351 18 1PX 0.05039 -0.11000 0.06324 -0.08117 -0.15463 19 1PY -0.09492 0.03084 0.00789 0.07841 0.01102 20 1PZ -0.06269 0.03870 -0.06820 0.12380 0.05830 21 9 H 1S 0.12285 -0.01456 0.22150 0.21454 0.01267 22 10 H 1S 0.16485 -0.00237 0.17063 0.23394 0.04491 23 11 C 1S 0.27655 0.51827 0.07569 -0.10891 0.40991 24 1PX 0.04975 -0.01944 0.02310 0.03724 -0.05228 25 1PY -0.05982 -0.15274 0.08503 0.08524 0.28541 26 1PZ 0.01222 -0.00218 0.00977 0.05693 0.00122 27 12 H 1S 0.11963 0.19707 0.06440 -0.04630 0.27639 28 13 H 1S 0.11459 0.21000 0.06091 -0.00407 0.29355 29 14 C 1S 0.27305 0.50920 -0.12541 -0.12103 -0.40922 30 1PX 0.03637 -0.04931 -0.03117 0.05090 -0.00703 31 1PY 0.07028 0.15277 0.06339 -0.06842 0.29075 32 1PZ 0.01207 -0.00195 -0.00791 0.05518 -0.00239 33 15 H 1S 0.11274 0.20331 -0.08077 -0.01234 -0.29416 34 16 H 1S 0.11781 0.19036 -0.08335 -0.05335 -0.27630 6 7 8 9 10 O O O O O Eigenvalues -- -0.66096 -0.62071 -0.58868 -0.53741 -0.51555 1 1 C 1S 0.24370 0.05935 -0.00594 -0.00372 0.02826 2 1PX -0.14572 0.06546 -0.07191 -0.25107 -0.01107 3 1PY -0.14131 -0.34481 -0.11058 -0.07375 -0.11938 4 1PZ 0.24920 -0.15571 0.14707 0.28980 0.15086 5 2 H 1S 0.19569 0.26116 0.06366 0.03967 0.08712 6 3 H 1S 0.24163 -0.15364 0.10104 0.23376 0.08665 7 4 C 1S -0.27874 -0.00255 0.02104 -0.01486 -0.02044 8 1PX -0.08635 0.15764 0.18465 0.12736 0.15611 9 1PY 0.14587 -0.29068 0.06071 0.29692 0.01198 10 1PZ 0.11916 -0.23228 -0.14172 -0.18795 -0.08330 11 5 H 1S -0.25352 0.24134 0.13595 0.06332 0.09706 12 6 C 1S 0.27913 -0.00662 0.02619 -0.01771 -0.00785 13 1PX 0.05309 0.09199 0.19619 0.18818 0.12112 14 1PY 0.16565 0.31670 -0.01648 -0.26302 0.01498 15 1PZ -0.12258 -0.22813 -0.14475 -0.19056 -0.03253 16 7 H 1S 0.25692 0.23729 0.14171 0.06223 0.06313 17 8 C 1S -0.24266 0.06359 -0.01005 -0.00373 0.04056 18 1PX 0.16918 -0.00990 -0.09146 -0.26126 -0.00623 19 1PY -0.10054 0.35555 0.09027 0.02553 0.00384 20 1PZ -0.25517 -0.14987 0.14653 0.28804 0.17468 21 9 H 1S -0.19098 0.26589 0.06034 0.04525 0.00906 22 10 H 1S -0.24528 -0.15088 0.09858 0.22991 0.12854 23 11 C 1S 0.14520 0.01145 -0.00401 -0.02434 0.01209 24 1PX -0.03246 -0.00958 -0.19209 0.10358 0.13859 25 1PY 0.09478 0.06772 0.02477 0.22216 -0.54654 26 1PZ -0.04673 -0.13270 0.43829 -0.20676 -0.04138 27 12 H 1S 0.12489 0.10771 -0.24596 0.19959 -0.17828 28 13 H 1S 0.07495 -0.03117 0.28264 -0.05820 -0.25675 29 14 C 1S -0.14316 0.02033 -0.00448 -0.02436 0.00923 30 1PX 0.01227 0.00217 -0.18251 0.14461 0.03094 31 1PY 0.10147 -0.07343 -0.06163 -0.19784 0.56304 32 1PZ 0.03527 -0.13333 0.43743 -0.20992 -0.04941 33 15 H 1S -0.07997 -0.02559 0.28136 -0.05908 -0.26301 34 16 H 1S -0.11856 0.11322 -0.24559 0.20157 -0.17240 11 12 13 14 15 O O O O O Eigenvalues -- -0.50810 -0.46073 -0.45444 -0.43920 -0.42906 1 1 C 1S 0.05453 0.04192 -0.00065 0.00657 -0.00096 2 1PX 0.02839 0.14320 0.29234 0.07540 -0.11767 3 1PY 0.48187 -0.04858 0.05036 -0.31566 0.06496 4 1PZ 0.09932 -0.30461 0.24914 -0.05925 0.19790 5 2 H 1S -0.33323 0.08412 -0.05781 0.27014 -0.06774 6 3 H 1S 0.17419 -0.23182 0.07640 -0.17227 0.16706 7 4 C 1S 0.05353 -0.07465 0.02345 0.05101 0.02018 8 1PX -0.14164 -0.23237 0.34785 -0.03978 0.10777 9 1PY -0.00669 -0.01006 -0.08555 0.41659 0.01402 10 1PZ 0.22190 0.22445 0.27079 0.16389 -0.12735 11 5 H 1S -0.14525 -0.27934 0.04417 -0.22653 0.14225 12 6 C 1S -0.05642 0.07676 0.02021 0.05029 -0.02089 13 1PX 0.17262 0.24745 0.30706 0.04630 -0.11033 14 1PY 0.03304 0.04818 0.15349 -0.41658 0.00488 15 1PZ -0.22854 -0.20529 0.29108 0.16896 0.12452 16 7 H 1S 0.16228 0.27940 0.02394 -0.23264 -0.13530 17 8 C 1S -0.04677 -0.04225 0.00113 0.00694 0.00083 18 1PX -0.12735 -0.10961 0.31261 0.01526 0.10266 19 1PY 0.47810 -0.07750 0.01422 0.32941 0.07909 20 1PZ -0.05950 0.31799 0.23448 -0.06164 -0.19692 21 9 H 1S 0.34268 -0.08670 -0.05377 0.27347 0.05908 22 10 H 1S -0.15168 0.23407 0.06589 -0.17749 -0.16373 23 11 C 1S -0.01238 -0.00452 0.02113 0.00503 0.00418 24 1PX 0.00984 -0.10186 -0.30518 -0.14142 -0.16945 25 1PY -0.06637 -0.01117 0.03113 -0.07383 -0.01380 26 1PZ -0.03721 0.23184 -0.19333 -0.02653 0.39772 27 12 H 1S -0.00145 -0.17622 0.09499 -0.02894 -0.29388 28 13 H 1S -0.05150 0.17779 0.01980 0.00730 0.30311 29 14 C 1S 0.01499 0.00591 0.02083 0.00759 -0.00429 30 1PX 0.00661 0.08161 -0.29458 -0.14779 0.16811 31 1PY 0.06569 -0.00186 -0.08609 0.04582 0.02090 32 1PZ 0.02826 -0.24809 -0.17341 -0.03583 -0.39729 33 15 H 1S -0.00775 -0.17593 0.02889 -0.00049 -0.30286 34 16 H 1S -0.04158 0.18622 0.07774 -0.02129 0.29268 16 17 18 19 20 O O V V V Eigenvalues -- -0.33801 -0.33326 0.01626 0.03910 0.09168 1 1 C 1S -0.06148 0.01321 -0.05085 0.01065 -0.03095 2 1PX 0.31692 -0.37579 0.47708 0.11541 0.34276 3 1PY -0.08593 0.05180 -0.06597 -0.00356 -0.04241 4 1PZ 0.13249 -0.25639 0.29956 0.08378 0.19177 5 2 H 1S 0.03287 -0.01826 0.00516 -0.00164 -0.01737 6 3 H 1S -0.08352 -0.02425 0.00935 0.05433 0.01279 7 4 C 1S 0.00463 0.00198 -0.00506 -0.01521 -0.04934 8 1PX 0.38304 -0.11662 -0.27992 -0.31590 -0.33230 9 1PY 0.02101 0.01468 0.01729 -0.02869 -0.03582 10 1PZ 0.33668 -0.13474 -0.23074 -0.24991 -0.29439 11 5 H 1S -0.03231 0.02947 -0.02400 0.00560 0.00517 12 6 C 1S 0.00511 0.00291 -0.00628 0.01490 0.05026 13 1PX 0.14040 0.36821 -0.30011 0.28048 0.33483 14 1PY 0.00332 0.07154 -0.07808 0.02781 0.03498 15 1PZ 0.09378 0.34886 -0.25407 0.21989 0.29822 16 7 H 1S 0.00483 -0.04233 -0.02340 -0.00908 -0.00398 17 8 C 1S -0.02692 -0.06203 -0.05287 -0.01642 0.03511 18 1PX -0.11560 0.43894 0.45824 -0.05097 -0.33910 19 1PY -0.01564 0.19172 0.16255 -0.00587 -0.11596 20 1PZ -0.12869 0.25197 0.30229 -0.04151 -0.19767 21 9 H 1S 0.00222 0.03535 0.00644 -0.00103 0.01780 22 10 H 1S -0.07222 -0.05261 0.01750 -0.05567 -0.01276 23 11 C 1S 0.03741 0.06430 0.02325 0.04840 -0.04192 24 1PX 0.52101 0.11296 0.08815 0.53645 -0.33404 25 1PY 0.10805 0.07549 0.03151 0.10098 -0.06679 26 1PZ 0.21654 0.01948 0.04017 0.21486 -0.13943 27 12 H 1S -0.00468 0.06957 0.03335 -0.02381 -0.00289 28 13 H 1S 0.00194 0.03532 0.04045 -0.03230 -0.00457 29 14 C 1S 0.06949 -0.00888 0.02816 -0.03989 0.03739 30 1PX 0.41762 0.36325 0.17134 -0.53156 0.33266 31 1PY -0.04671 0.02750 -0.01210 -0.00700 -0.00095 32 1PZ 0.14101 0.16575 0.07058 -0.20815 0.13532 33 15 H 1S 0.02785 -0.01772 0.03352 0.03389 0.00293 34 16 H 1S 0.05478 -0.04244 0.02837 0.02566 0.00159 21 22 23 24 25 V V V V V Eigenvalues -- 0.17586 0.19502 0.20988 0.21567 0.21704 1 1 C 1S 0.01197 -0.09773 -0.02937 -0.05223 0.12891 2 1PX 0.06387 -0.19419 -0.00612 0.01497 0.06943 3 1PY 0.19218 -0.05089 -0.05344 -0.01802 0.43254 4 1PZ 0.00642 0.30089 -0.01258 -0.04457 0.01092 5 2 H 1S 0.23941 0.06786 -0.03149 0.01438 0.31892 6 3 H 1S -0.08680 -0.25212 0.04115 0.08535 -0.22324 7 4 C 1S 0.21497 0.01365 0.03454 0.03906 -0.23148 8 1PX -0.04531 -0.26119 -0.00830 0.02926 0.08930 9 1PY 0.58064 -0.05804 -0.02467 -0.01197 0.15953 10 1PZ -0.02122 0.29623 0.01208 -0.01877 -0.11099 11 5 H 1S 0.08121 0.35561 -0.01971 -0.06688 0.10307 12 6 C 1S -0.21313 0.01991 0.03705 -0.02528 -0.25794 13 1PX -0.08082 -0.27125 -0.01522 -0.03260 0.12901 14 1PY 0.57766 -0.00227 0.02340 -0.01096 -0.13057 15 1PZ 0.02671 0.29724 0.01422 0.02342 -0.11773 16 7 H 1S -0.08019 0.35432 -0.01989 0.05998 0.11379 17 8 C 1S -0.01223 -0.10010 -0.03045 0.05113 0.14148 18 1PX -0.10538 -0.20246 -0.02018 -0.02010 0.17009 19 1PY 0.17764 0.00619 0.05202 0.00473 -0.42102 20 1PZ -0.00254 0.30801 -0.00899 0.04734 0.00091 21 9 H 1S -0.24172 0.07104 -0.03205 -0.03920 0.32092 22 10 H 1S 0.08556 -0.25682 0.03916 -0.07774 -0.22742 23 11 C 1S -0.00453 0.00821 -0.02474 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-0.01953 -0.09598 0.03201 -0.22316 28 13 H 1S 0.01343 0.00180 -0.05854 0.05973 -0.37637 29 14 C 1S -0.00503 0.07057 0.07944 0.03008 -0.50068 30 1PX -0.01427 -0.02189 0.00165 -0.00755 0.10325 31 1PY -0.02569 0.11464 -0.06984 -0.02696 -0.14162 32 1PZ 0.00289 0.01602 -0.01455 0.01764 -0.08497 33 15 H 1S -0.01529 -0.00035 -0.05814 -0.05322 0.36337 34 16 H 1S -0.00570 0.01864 -0.09330 -0.02300 0.20387 31 32 33 34 V V V V Eigenvalues -- 0.23861 0.24645 0.24659 0.24898 1 1 C 1S 0.11515 0.04755 0.05345 -0.33337 2 1PX 0.16258 -0.01776 -0.02920 0.05421 3 1PY -0.13068 0.01527 0.00395 -0.10330 4 1PZ -0.24577 0.02477 0.03346 -0.16371 5 2 H 1S -0.21571 -0.01754 -0.03666 0.10809 6 3 H 1S 0.18161 -0.06594 -0.07288 0.40510 7 4 C 1S -0.30291 -0.00624 0.00797 -0.03303 8 1PX -0.07812 0.01867 0.01634 -0.19744 9 1PY 0.24822 -0.00623 0.00306 0.02352 10 1PZ 0.11374 -0.01350 -0.00567 0.26065 11 5 H 1S 0.37906 -0.01309 -0.01805 0.25799 12 6 C 1S -0.31122 0.01266 -0.00046 0.03394 13 1PX -0.02675 0.02315 0.03492 0.18298 14 1PY -0.24079 0.00155 0.01412 0.06624 15 1PZ 0.11299 -0.01774 -0.03298 -0.25600 16 7 H 1S 0.37865 -0.03076 -0.03692 -0.25461 17 8 C 1S 0.09962 0.05884 0.08223 0.31669 18 1PX 0.13224 -0.02513 -0.02255 -0.02413 19 1PY 0.13801 -0.01043 -0.02622 -0.10955 20 1PZ -0.23768 0.03423 0.04186 0.15633 21 9 H 1S -0.18340 -0.03781 -0.03528 -0.09940 22 10 H 1S 0.17660 -0.07552 -0.10701 -0.38547 23 11 C 1S -0.03676 -0.30713 -0.20906 -0.06449 24 1PX 0.00327 -0.09880 0.14714 -0.00126 25 1PY -0.02364 -0.16297 -0.22441 -0.00435 26 1PZ 0.00067 0.37968 -0.23972 -0.01227 27 12 H 1S 0.03209 0.55778 0.04162 0.04175 28 13 H 1S 0.03363 -0.01583 0.42436 0.06485 29 14 C 1S -0.03210 -0.13034 -0.36781 0.09109 30 1PX -0.00230 0.13540 -0.09786 0.00124 31 1PY 0.02670 0.20445 0.20463 -0.02526 32 1PZ -0.00187 -0.34132 0.30200 0.01055 33 15 H 1S 0.03272 0.43016 0.10940 -0.09155 34 16 H 1S 0.02903 -0.10884 0.56269 -0.06831 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12327 2 1PX -0.03271 1.00337 3 1PY -0.03419 -0.02077 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86282 17 8 C 1S 0.00000 1.12340 18 1PX 0.00000 0.00000 0.99457 19 1PY 0.00000 0.00000 0.00000 1.09638 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06719 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86173 22 10 H 1S 0.00000 0.84698 23 11 C 1S 0.00000 0.00000 1.11772 24 1PX 0.00000 0.00000 0.00000 1.02405 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02724 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11704 27 12 H 1S 0.00000 0.85458 28 13 H 1S 0.00000 0.00000 0.86149 29 14 C 1S 0.00000 0.00000 0.00000 1.11792 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02529 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02872 32 1PZ 0.00000 1.11808 33 15 H 1S 0.00000 0.00000 0.86157 34 16 H 1S 0.00000 0.00000 0.00000 0.85432 Gross orbital populations: 1 1 1 C 1S 1.12327 2 1PX 1.00337 3 1PY 1.09193 4 1PZ 1.06896 5 2 H 1S 0.86125 6 3 H 1S 0.84676 7 4 C 1S 1.10232 8 1PX 1.00912 9 1PY 0.98300 10 1PZ 1.04264 11 5 H 1S 0.86324 12 6 C 1S 1.10256 13 1PX 1.00166 14 1PY 0.99347 15 1PZ 1.04537 16 7 H 1S 0.86282 17 8 C 1S 1.12340 18 1PX 0.99457 19 1PY 1.09638 20 1PZ 1.06719 21 9 H 1S 0.86173 22 10 H 1S 0.84698 23 11 C 1S 1.11772 24 1PX 1.02405 25 1PY 1.02724 26 1PZ 1.11704 27 12 H 1S 0.85458 28 13 H 1S 0.86149 29 14 C 1S 1.11792 30 1PX 1.02529 31 1PY 1.02872 32 1PZ 1.11808 33 15 H 1S 0.86157 34 16 H 1S 0.85432 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.287534 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.861248 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.846759 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.137086 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.863237 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.143059 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862824 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281542 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.861727 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.846983 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.286049 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.854582 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.861487 0.000000 0.000000 0.000000 14 C 0.000000 4.289997 0.000000 0.000000 15 H 0.000000 0.000000 0.861568 0.000000 16 H 0.000000 0.000000 0.000000 0.854317 Mulliken charges: 1 1 C -0.287534 2 H 0.138752 3 H 0.153241 4 C -0.137086 5 H 0.136763 6 C -0.143059 7 H 0.137176 8 C -0.281542 9 H 0.138273 10 H 0.153017 11 C -0.286049 12 H 0.145418 13 H 0.138513 14 C -0.289997 15 H 0.138432 16 H 0.145683 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004459 4 C -0.000324 6 C -0.005882 8 C 0.009748 11 C -0.002118 14 C -0.005882 APT charges: 1 1 C -0.287534 2 H 0.138752 3 H 0.153241 4 C -0.137086 5 H 0.136763 6 C -0.143059 7 H 0.137176 8 C -0.281542 9 H 0.138273 10 H 0.153017 11 C -0.286049 12 H 0.145418 13 H 0.138513 14 C -0.289997 15 H 0.138432 16 H 0.145683 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.004459 4 C -0.000324 6 C -0.005882 8 C 0.009748 11 C -0.002118 14 C -0.005882 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2908 Y= -0.0030 Z= 0.1266 Tot= 0.3172 N-N= 1.435125345148D+02 E-N=-2.449993993565D+02 KE=-2.102201832570D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058303 -1.072928 2 O -0.958590 -0.975082 3 O -0.933873 -0.943589 4 O -0.805265 -0.816369 5 O -0.752498 -0.778698 6 O -0.660959 -0.681801 7 O -0.620710 -0.611981 8 O -0.588684 -0.586054 9 O -0.537410 -0.502549 10 O -0.515546 -0.491162 11 O -0.508103 -0.504835 12 O -0.460726 -0.479345 13 O -0.454439 -0.446562 14 O -0.439199 -0.446933 15 O -0.429058 -0.459909 16 O -0.338010 -0.357232 17 O -0.333259 -0.355979 18 V 0.016258 -0.262926 19 V 0.039099 -0.251837 20 V 0.091677 -0.220004 21 V 0.175855 -0.176364 22 V 0.195015 -0.202198 23 V 0.209879 -0.237614 24 V 0.215668 -0.162685 25 V 0.217037 -0.196053 26 V 0.219899 -0.164814 27 V 0.221459 -0.240778 28 V 0.228908 -0.244727 29 V 0.235929 -0.196337 30 V 0.237387 -0.234294 31 V 0.238606 -0.202893 32 V 0.246448 -0.209682 33 V 0.246588 -0.217459 34 V 0.248978 -0.209235 Total kinetic energy from orbitals=-2.102201832570D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 38.312 -1.587 56.341 -12.847 -1.371 26.144 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 -0.018332935 0.005216576 0.006947954 2 1 -0.000011937 -0.000005490 -0.000003068 3 1 -0.000014611 -0.000003762 0.000001230 4 6 0.000005642 0.000017846 0.000011887 5 1 -0.000003378 -0.000008476 0.000002725 6 6 0.000004262 -0.000004744 -0.000004589 7 1 0.000001252 0.000002686 0.000003295 8 6 -0.018785983 -0.009387704 0.007859693 9 1 -0.000010690 -0.000006487 0.000000987 10 1 -0.000005860 -0.000000711 -0.000006613 11 6 0.018805852 0.009391668 -0.007875576 12 1 -0.000002037 0.000000062 0.000009451 13 1 0.000003675 -0.000004060 0.000009586 14 6 0.018349377 -0.005212675 -0.006963432 15 1 0.000005056 -0.000001611 0.000014967 16 1 -0.000007686 0.000006883 -0.000008495 ------------------------------------------------------------------- Cartesian Forces: Max 0.018805852 RMS 0.006175643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016711502 RMS 0.002656265 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01154 0.00167 0.00599 0.00825 0.01052 Eigenvalues --- 0.01146 0.01314 0.01485 0.01558 0.01864 Eigenvalues --- 0.02111 0.02303 0.02542 0.02615 0.03021 Eigenvalues --- 0.03374 0.03906 0.04275 0.04508 0.05395 Eigenvalues --- 0.05830 0.05994 0.06594 0.08041 0.09064 Eigenvalues --- 0.10757 0.10981 0.12112 0.21843 0.22747 Eigenvalues --- 0.25018 0.26106 0.26431 0.27085 0.27245 Eigenvalues --- 0.27353 0.27685 0.27939 0.40304 0.60966 Eigenvalues --- 0.62443 0.70272 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D47 1 -0.50845 -0.48975 -0.24450 0.22883 -0.19141 D3 D42 D21 A17 D23 1 -0.18686 0.18640 0.17376 -0.15506 -0.14623 RFO step: Lambda0=1.631115052D-02 Lambda=-4.55033687D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.02717390 RMS(Int)= 0.00150211 Iteration 2 RMS(Cart)= 0.00118176 RMS(Int)= 0.00086477 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00086477 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04388 -0.00001 0.00000 0.00122 0.00122 2.04510 R2 2.04928 -0.00068 0.00000 -0.00006 0.00033 2.04960 R3 2.55923 0.00050 0.00000 0.02055 0.02074 2.57996 R4 4.23097 0.01671 0.00000 -0.15986 -0.15978 4.07120 R5 4.39187 0.00342 0.00000 -0.01195 -0.01212 4.37975 R6 2.06056 0.00000 0.00000 -0.00107 -0.00107 2.05949 R7 2.72645 0.00115 0.00000 -0.02879 -0.02857 2.69788 R8 2.06013 0.00000 0.00000 -0.00114 -0.00114 2.05899 R9 2.56145 0.00068 0.00000 0.02138 0.02142 2.58287 R10 2.04490 0.00000 0.00000 0.00155 0.00155 2.04646 R11 2.05063 -0.00003 0.00000 0.00011 0.00061 2.05124 R12 4.15740 0.01633 0.00000 -0.15028 -0.15065 4.00675 R13 4.37089 0.00401 0.00000 -0.01483 -0.01486 4.35603 R14 4.14686 0.00213 0.00000 0.06689 0.06674 4.21359 R15 2.04714 -0.00001 0.00000 0.00140 0.00140 2.04854 R16 2.04613 -0.00125 0.00000 0.00016 0.00029 2.04642 R17 2.55869 -0.00114 0.00000 0.02471 0.02449 2.58318 R18 2.04455 0.00001 0.00000 0.00059 0.00059 2.04513 R19 2.04567 0.00001 0.00000 0.00093 0.00093 2.04660 A1 1.97663 -0.00017 0.00000 -0.00080 -0.00243 1.97419 A2 2.13056 -0.00003 0.00000 -0.01085 -0.01105 2.11951 A3 1.79879 -0.00054 0.00000 -0.02379 -0.02398 1.77481 A4 2.15024 0.00074 0.00000 -0.00777 -0.00974 2.14050 A5 1.70808 0.00357 0.00000 0.03675 0.03711 1.74519 A6 2.11128 0.00000 0.00000 -0.00662 -0.00652 2.10475 A7 2.12224 -0.00003 0.00000 -0.01311 -0.01369 2.10855 A8 2.03795 0.00010 0.00000 0.01566 0.01579 2.05374 A9 2.03851 0.00000 0.00000 0.01576 0.01593 2.05444 A10 2.12089 0.00017 0.00000 -0.01319 -0.01391 2.10697 A11 2.11143 -0.00009 0.00000 -0.00677 -0.00657 2.10486 A12 2.12812 -0.00026 0.00000 -0.01369 -0.01416 2.11396 A13 2.14681 0.00049 0.00000 -0.00961 -0.01265 2.13416 A14 1.72243 0.00327 0.00000 0.03622 0.03654 1.75897 A15 1.97682 0.00020 0.00000 -0.00034 -0.00148 1.97534 A16 1.78357 0.00010 0.00000 -0.00903 -0.00923 1.77434 A17 1.50495 0.00542 0.00000 -0.05766 -0.05737 1.44758 A18 1.50337 0.00079 0.00000 0.06276 0.06370 1.56706 A19 1.50090 -0.00105 0.00000 0.04505 0.04523 1.54613 A20 1.91724 -0.00058 0.00000 0.00476 0.00460 1.92184 A21 1.97457 -0.00014 0.00000 0.06751 0.06750 2.04207 A22 1.72149 0.00038 0.00000 0.00273 0.00343 1.72491 A23 1.99165 -0.00032 0.00000 -0.00164 -0.00544 1.98621 A24 2.12808 -0.00075 0.00000 -0.01722 -0.01951 2.10857 A25 2.13239 0.00127 0.00000 -0.01047 -0.01150 2.12089 A26 1.91694 -0.00144 0.00000 -0.00055 -0.00100 1.91593 A27 1.49238 0.00021 0.00000 0.04720 0.04784 1.54022 A28 1.48554 0.00106 0.00000 0.06703 0.06806 1.55360 A29 1.73066 -0.00011 0.00000 -0.00550 -0.00431 1.72635 A30 1.21077 0.00038 0.00000 0.04366 0.04338 1.25415 A31 1.95077 -0.00011 0.00000 0.07311 0.07287 2.02363 A32 2.13545 0.00079 0.00000 -0.01127 -0.01273 2.12272 A33 2.13102 -0.00073 0.00000 -0.01605 -0.01824 2.11278 A34 1.99222 0.00000 0.00000 0.00113 -0.00248 1.98974 D1 0.00969 -0.00004 0.00000 0.00167 0.00156 0.01125 D2 2.98208 0.00054 0.00000 -0.02605 -0.02580 2.95629 D3 2.89291 0.00259 0.00000 -0.09415 -0.09411 2.79880 D4 -0.41788 0.00317 0.00000 -0.12188 -0.12147 -0.53935 D5 -1.92491 -0.00194 0.00000 0.00883 0.00905 -1.91586 D6 1.04748 -0.00137 0.00000 -0.01890 -0.01831 1.02917 D7 -3.09381 0.00054 0.00000 0.00883 0.00930 -3.08451 D8 1.04544 -0.00018 0.00000 0.00312 0.00432 1.04976 D9 -0.95719 -0.00002 0.00000 0.01657 0.01636 -0.94083 D10 -0.90142 0.00170 0.00000 0.00324 0.00313 -0.89830 D11 -3.04536 0.00098 0.00000 -0.00247 -0.00185 -3.04721 D12 1.23519 0.00114 0.00000 0.01098 0.01019 1.24538 D13 -2.97818 -0.00050 0.00000 0.02363 0.02372 -2.95446 D14 -0.00329 0.00005 0.00000 -0.00501 -0.00495 -0.00824 D15 0.00098 0.00004 0.00000 -0.00491 -0.00483 -0.00385 D16 2.97587 0.00059 0.00000 -0.03355 -0.03350 2.94237 D17 -2.99077 -0.00087 0.00000 0.02090 0.02095 -2.96983 D18 0.43564 -0.00282 0.00000 0.12586 0.12544 0.56108 D19 -1.06567 0.00151 0.00000 0.03042 0.02990 -1.03576 D20 -0.02280 -0.00029 0.00000 -0.00684 -0.00645 -0.02926 D21 -2.87958 -0.00223 0.00000 0.09812 0.09804 -2.78154 D22 1.90230 0.00209 0.00000 0.00268 0.00251 1.90481 D23 -2.06601 0.00035 0.00000 -0.08050 -0.08013 -2.14614 D24 1.33816 -0.00136 0.00000 0.01810 0.01856 1.35671 D25 -1.22407 -0.00085 0.00000 -0.01627 -0.01556 -1.23962 D26 3.06016 -0.00055 0.00000 -0.00306 -0.00305 3.05711 D27 0.91620 -0.00143 0.00000 -0.00985 -0.00968 0.90652 D28 0.96597 0.00013 0.00000 -0.02056 -0.02032 0.94565 D29 -1.03299 0.00042 0.00000 -0.00736 -0.00781 -1.04080 D30 3.10624 -0.00045 0.00000 -0.01415 -0.01444 3.09180 D31 -2.13058 -0.00015 0.00000 -0.01342 -0.01500 -2.14558 D32 -0.00718 -0.00019 0.00000 0.00298 0.00293 -0.00425 D33 0.44910 -0.00091 0.00000 0.00846 0.00804 0.45714 D34 1.69386 -0.00056 0.00000 0.05729 0.05695 1.75081 D35 -1.69762 -0.00023 0.00000 -0.07402 -0.07383 -1.77146 D36 -0.46399 0.00040 0.00000 -0.00374 -0.00332 -0.46731 D37 -0.00772 -0.00032 0.00000 0.00174 0.00180 -0.00592 D38 1.23705 0.00002 0.00000 0.05057 0.05070 1.28775 D39 -2.15444 0.00036 0.00000 -0.08074 -0.08008 -2.23451 D40 1.70465 0.00008 0.00000 0.07764 0.07734 1.78199 D41 2.16092 -0.00064 0.00000 0.08312 0.08246 2.24338 D42 -2.87750 -0.00030 0.00000 0.13195 0.13136 -2.74614 D43 0.01420 0.00004 0.00000 0.00064 0.00058 0.01478 D44 -1.71784 0.00096 0.00000 -0.05255 -0.05220 -1.77004 D45 -1.26157 0.00024 0.00000 -0.04707 -0.04708 -1.30865 D46 -0.01680 0.00058 0.00000 0.00176 0.00182 -0.01498 D47 2.87490 0.00092 0.00000 -0.12955 -0.12896 2.74594 Item Value Threshold Converged? Maximum Force 0.016712 0.000450 NO RMS Force 0.002656 0.000300 NO Maximum Displacement 0.099189 0.001800 NO RMS Displacement 0.027341 0.001200 NO Predicted change in Energy= 6.186906D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551805 1.371572 0.498456 2 1 0 -0.533247 2.447441 0.382873 3 1 0 -0.169429 1.039754 1.457649 4 6 0 -1.335812 0.583619 -0.294256 5 1 0 -1.956896 1.024663 -1.073663 6 6 0 -1.187706 -0.836323 -0.288740 7 1 0 -1.706347 -1.402835 -1.061552 8 6 0 -0.250441 -1.437510 0.503878 9 1 0 -0.022615 -2.491151 0.400486 10 1 0 0.043270 -1.029270 1.465810 11 6 0 1.524752 -0.541008 -0.231352 12 1 0 1.428221 -1.111330 -1.148173 13 1 0 2.074807 -1.054900 0.547154 14 6 0 1.396737 0.819937 -0.236566 15 1 0 1.828146 1.433463 0.543633 16 1 0 1.182940 1.357445 -1.152149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082219 0.000000 3 H 1.084604 1.808063 0.000000 4 C 1.365258 2.139263 2.153528 0.000000 5 H 2.136863 2.484466 3.098840 1.089835 0.000000 6 C 2.428754 3.415038 2.757975 1.427656 2.161256 7 H 3.385842 4.276348 3.830761 2.161491 2.440424 8 C 2.825206 3.897110 2.655763 2.428994 3.385693 9 H 3.900034 4.964952 3.688690 3.414874 4.274986 10 H 2.655924 3.686821 2.079944 2.757012 3.829913 11 C 2.915934 3.680144 2.867365 3.074341 3.909308 12 H 3.577247 4.342386 3.737640 3.352895 4.003378 13 H 3.576204 4.369821 3.202058 3.876215 4.817288 14 C 2.154385 2.599483 2.317662 2.743355 3.462586 15 H 2.381185 2.574913 2.231757 3.381557 4.136341 16 H 2.394585 2.547486 2.956497 2.771082 3.158398 6 7 8 9 10 6 C 0.000000 7 H 1.089570 0.000000 8 C 1.366797 2.138091 0.000000 9 H 2.137972 2.481318 1.082937 0.000000 10 H 2.151971 3.096493 1.085468 1.810069 0.000000 11 C 2.729090 3.445573 2.120280 2.568389 2.305113 12 H 2.767187 3.149284 2.377724 2.531240 2.959347 13 H 3.374979 4.123848 2.356914 2.546273 2.229737 14 C 3.070059 3.905182 2.890937 3.658373 2.854737 15 H 3.865247 4.807687 3.544657 4.341475 3.178246 16 H 3.343359 3.996915 3.550884 4.321542 3.721420 11 12 13 14 15 11 C 0.000000 12 H 1.084042 0.000000 13 H 1.082921 1.815322 0.000000 14 C 1.366962 2.135840 2.142198 0.000000 15 H 2.142705 3.081902 2.500561 1.082238 0.000000 16 H 2.137481 2.480933 3.082607 1.083013 1.815970 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.495398 -1.389233 0.502597 2 1 0 0.442789 -2.463931 0.386599 3 1 0 0.113639 -1.044887 1.457611 4 6 0 1.313491 -0.627574 -0.281322 5 1 0 1.928258 -1.088896 -1.053968 6 6 0 1.212038 0.796467 -0.277140 7 1 0 1.757435 1.345522 -1.044111 8 6 0 0.286393 1.428230 0.505286 9 1 0 0.094434 2.488768 0.399619 10 1 0 -0.031083 1.030007 1.463861 11 6 0 -1.509120 0.590387 -0.249524 12 1 0 -1.383877 1.157088 -1.165118 13 1 0 -2.050499 1.122186 0.523014 14 6 0 -1.425812 -0.774028 -0.253612 15 1 0 -1.885655 -1.372935 0.521691 16 1 0 -1.219764 -1.318411 -1.166907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4064059 3.8323135 2.4356197 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 143.9949043891 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 0.000074 0.005628 0.016189 Ang= 1.96 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) = 0.112616378564 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006464541 0.005669162 0.005391591 2 1 -0.000338210 0.000164046 0.000133105 3 1 -0.000015518 -0.000406128 0.000367606 4 6 -0.000733793 -0.005349350 -0.002672967 5 1 -0.000307263 -0.000183729 0.000117048 6 6 -0.001729656 0.005229069 -0.002981305 7 1 -0.000281274 0.000122916 0.000067806 8 6 -0.007001404 -0.007268304 0.006252387 9 1 0.000033953 -0.000136055 0.000159963 10 1 0.000090034 0.000266488 0.000368822 11 6 0.010415556 0.000042517 -0.004762078 12 1 -0.001023132 -0.000547508 0.000119026 13 1 -0.000202262 -0.000103650 0.000638687 14 6 0.009111681 0.001985247 -0.003871034 15 1 -0.000476428 0.000143196 0.000530670 16 1 -0.001077743 0.000372083 0.000140674 ------------------------------------------------------------------- Cartesian Forces: Max 0.010415556 RMS 0.003407108 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007119653 RMS 0.001427702 Search for a saddle point. Step number 2 out of a maximum of 100 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 --- -0.02959 0.00167 0.00602 0.00825 0.01055 Eigenvalues --- 0.01159 0.01324 0.01488 0.01558 0.01864 Eigenvalues --- 0.02110 0.02297 0.02605 0.02634 0.03015 Eigenvalues --- 0.03376 0.03906 0.04288 0.04628 0.05391 Eigenvalues --- 0.05824 0.06067 0.06580 0.08020 0.09092 Eigenvalues --- 0.10750 0.10974 0.12106 0.21818 0.22729 Eigenvalues --- 0.25004 0.26106 0.26429 0.27081 0.27242 Eigenvalues --- 0.27348 0.27683 0.27938 0.40106 0.60955 Eigenvalues --- 0.62431 0.69925 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D18 D3 1 0.52915 0.50408 0.23686 -0.21441 0.19437 D47 D21 D42 A17 D23 1 0.17636 -0.17495 -0.17097 0.16305 0.12741 RFO step: Lambda0=2.826726544D-03 Lambda=-7.50322708D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02003319 RMS(Int)= 0.00082967 Iteration 2 RMS(Cart)= 0.00061474 RMS(Int)= 0.00046725 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00046725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04510 0.00014 0.00000 0.00025 0.00025 2.04534 R2 2.04960 -0.00011 0.00000 0.00160 0.00233 2.05194 R3 2.57996 0.00418 0.00000 0.02928 0.02927 2.60924 R4 4.07120 0.00712 0.00000 -0.13324 -0.13314 3.93806 R5 4.37975 0.00204 0.00000 0.01988 0.01943 4.39918 R6 2.05949 0.00002 0.00000 -0.00022 -0.00022 2.05927 R7 2.69788 -0.00215 0.00000 -0.04016 -0.04011 2.65776 R8 2.05899 0.00002 0.00000 -0.00022 -0.00022 2.05877 R9 2.58287 0.00432 0.00000 0.02937 0.02942 2.61229 R10 2.04646 0.00012 0.00000 0.00022 0.00022 2.04667 R11 2.05124 0.00009 0.00000 0.00088 0.00157 2.05281 R12 4.00675 0.00704 0.00000 -0.10697 -0.10688 3.89987 R13 4.35603 0.00219 0.00000 0.03383 0.03326 4.38929 R14 4.21359 0.00111 0.00000 0.10236 0.10254 4.31614 R15 2.04854 0.00028 0.00000 0.00019 0.00019 2.04873 R16 2.04642 -0.00002 0.00000 0.00120 0.00115 2.04757 R17 2.58318 0.00456 0.00000 0.03327 0.03323 2.61641 R18 2.04513 0.00027 0.00000 0.00120 0.00120 2.04633 R19 2.04660 0.00028 0.00000 0.00053 0.00053 2.04712 A1 1.97419 0.00003 0.00000 0.00239 0.00084 1.97503 A2 2.11951 0.00021 0.00000 -0.01230 -0.01273 2.10678 A3 1.77481 0.00016 0.00000 0.00147 0.00146 1.77627 A4 2.14050 0.00015 0.00000 -0.01435 -0.01560 2.12490 A5 1.74519 0.00076 0.00000 0.00250 0.00245 1.74764 A6 2.10475 -0.00007 0.00000 -0.00938 -0.00933 2.09542 A7 2.10855 0.00059 0.00000 -0.00609 -0.00621 2.10234 A8 2.05374 -0.00038 0.00000 0.01531 0.01538 2.06911 A9 2.05444 -0.00040 0.00000 0.01534 0.01537 2.06982 A10 2.10697 0.00061 0.00000 -0.00563 -0.00568 2.10129 A11 2.10486 -0.00007 0.00000 -0.00950 -0.00947 2.09539 A12 2.11396 0.00021 0.00000 -0.01079 -0.01113 2.10283 A13 2.13416 0.00027 0.00000 -0.01255 -0.01364 2.12052 A14 1.75897 0.00065 0.00000 -0.00248 -0.00251 1.75645 A15 1.97534 -0.00004 0.00000 -0.00035 -0.00145 1.97389 A16 1.77434 0.00015 0.00000 0.00260 0.00254 1.77688 A17 1.44758 0.00222 0.00000 -0.06021 -0.06010 1.38748 A18 1.56706 0.00004 0.00000 0.03275 0.03333 1.60039 A19 1.54613 -0.00052 0.00000 0.03797 0.03790 1.58403 A20 1.92184 -0.00052 0.00000 -0.00042 -0.00040 1.92144 A21 2.04207 -0.00034 0.00000 0.03147 0.03114 2.07320 A22 1.72491 -0.00003 0.00000 -0.00134 -0.00086 1.72405 A23 1.98621 -0.00018 0.00000 0.00049 -0.00094 1.98528 A24 2.10857 -0.00011 0.00000 -0.00961 -0.01040 2.09817 A25 2.12089 0.00066 0.00000 -0.01709 -0.01758 2.10331 A26 1.91593 -0.00067 0.00000 0.00376 0.00365 1.91959 A27 1.54022 -0.00005 0.00000 0.03419 0.03421 1.57442 A28 1.55360 0.00007 0.00000 0.03704 0.03778 1.59137 A29 1.72635 -0.00014 0.00000 -0.00298 -0.00235 1.72399 A30 1.25415 0.00003 0.00000 0.03477 0.03510 1.28924 A31 2.02363 -0.00036 0.00000 0.03943 0.03903 2.06266 A32 2.12272 0.00046 0.00000 -0.01607 -0.01673 2.10599 A33 2.11278 -0.00012 0.00000 -0.01056 -0.01156 2.10122 A34 1.98974 -0.00010 0.00000 0.00047 -0.00100 1.98874 D1 0.01125 -0.00009 0.00000 -0.00034 -0.00047 0.01079 D2 2.95629 0.00070 0.00000 0.00035 0.00027 2.95656 D3 2.79880 0.00125 0.00000 -0.08476 -0.08465 2.71415 D4 -0.53935 0.00203 0.00000 -0.08406 -0.08391 -0.62327 D5 -1.91586 -0.00091 0.00000 0.00116 0.00125 -1.91461 D6 1.02917 -0.00013 0.00000 0.00185 0.00199 1.03115 D7 -3.08451 0.00032 0.00000 0.00232 0.00264 -3.08187 D8 1.04976 -0.00003 0.00000 0.00495 0.00555 1.05532 D9 -0.94083 0.00008 0.00000 0.00711 0.00723 -0.93360 D10 -0.89830 0.00089 0.00000 -0.00953 -0.00970 -0.90800 D11 -3.04721 0.00054 0.00000 -0.00690 -0.00679 -3.05400 D12 1.24538 0.00064 0.00000 -0.00474 -0.00512 1.24027 D13 -2.95446 -0.00073 0.00000 0.00415 0.00413 -2.95033 D14 -0.00824 0.00003 0.00000 0.00434 0.00437 -0.00387 D15 -0.00385 0.00006 0.00000 0.00219 0.00220 -0.00165 D16 2.94237 0.00082 0.00000 0.00238 0.00243 2.94481 D17 -2.96983 -0.00060 0.00000 0.00272 0.00278 -2.96705 D18 0.56108 -0.00198 0.00000 0.07700 0.07691 0.63799 D19 -1.03576 0.00014 0.00000 -0.00049 -0.00060 -1.03636 D20 -0.02926 0.00014 0.00000 0.00570 0.00581 -0.02345 D21 -2.78154 -0.00123 0.00000 0.07999 0.07994 -2.70160 D22 1.90481 0.00089 0.00000 0.00249 0.00242 1.90723 D23 -2.14614 0.00091 0.00000 -0.03312 -0.03314 -2.17928 D24 1.35671 -0.00042 0.00000 0.03770 0.03773 1.39444 D25 -1.23962 -0.00055 0.00000 -0.00110 -0.00066 -1.24029 D26 3.05711 -0.00038 0.00000 -0.00008 -0.00015 3.05696 D27 0.90652 -0.00077 0.00000 0.00254 0.00268 0.90921 D28 0.94565 -0.00001 0.00000 -0.01282 -0.01278 0.93286 D29 -1.04080 0.00016 0.00000 -0.01180 -0.01227 -1.05307 D30 3.09180 -0.00023 0.00000 -0.00918 -0.00944 3.08236 D31 -2.14558 -0.00015 0.00000 -0.01519 -0.01546 -2.16104 D32 -0.00425 -0.00009 0.00000 0.00381 0.00386 -0.00039 D33 0.45714 -0.00034 0.00000 0.00283 0.00192 0.45905 D34 1.75081 -0.00039 0.00000 0.04209 0.04152 1.79233 D35 -1.77146 0.00034 0.00000 -0.04047 -0.04071 -1.81217 D36 -0.46731 0.00011 0.00000 0.00554 0.00644 -0.46087 D37 -0.00592 -0.00015 0.00000 0.00456 0.00449 -0.00143 D38 1.28775 -0.00020 0.00000 0.04381 0.04410 1.33185 D39 -2.23451 0.00053 0.00000 -0.03875 -0.03814 -2.27265 D40 1.78199 -0.00045 0.00000 0.04024 0.04056 1.82255 D41 2.24338 -0.00070 0.00000 0.03926 0.03861 2.28199 D42 -2.74614 -0.00075 0.00000 0.07851 0.07822 -2.66792 D43 0.01478 -0.00002 0.00000 -0.00405 -0.00402 0.01077 D44 -1.77004 0.00061 0.00000 -0.03578 -0.03516 -1.80520 D45 -1.30865 0.00036 0.00000 -0.03676 -0.03711 -1.34576 D46 -0.01498 0.00031 0.00000 0.00249 0.00249 -0.01248 D47 2.74594 0.00104 0.00000 -0.08007 -0.07974 2.66620 Item Value Threshold Converged? Maximum Force 0.007120 0.000450 NO RMS Force 0.001428 0.000300 NO Maximum Displacement 0.073687 0.001800 NO RMS Displacement 0.020025 0.001200 NO Predicted change in Energy= 1.152034D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.519259 1.362955 0.496669 2 1 0 -0.504533 2.438346 0.375018 3 1 0 -0.200650 1.040360 1.483312 4 6 0 -1.324257 0.574060 -0.300882 5 1 0 -1.946610 1.031144 -1.069799 6 6 0 -1.180491 -0.824994 -0.296267 7 1 0 -1.697213 -1.404737 -1.060341 8 6 0 -0.227811 -1.427567 0.503885 9 1 0 -0.003883 -2.481385 0.392868 10 1 0 0.008584 -1.043508 1.492147 11 6 0 1.492181 -0.551189 -0.225861 12 1 0 1.422973 -1.110832 -1.151807 13 1 0 2.083598 -1.042352 0.537698 14 6 0 1.357743 0.826796 -0.232828 15 1 0 1.831464 1.431772 0.530197 16 1 0 1.172737 1.354698 -1.160520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082350 0.000000 3 H 1.085838 1.809703 0.000000 4 C 1.380748 2.145776 2.159462 0.000000 5 H 2.145053 2.479375 3.093030 1.089716 0.000000 6 C 2.419317 3.399548 2.757994 1.406428 2.151868 7 H 3.387030 4.272239 3.832541 2.152094 2.448633 8 C 2.805710 3.877946 2.655311 2.419991 3.387626 9 H 3.880121 4.945172 3.691947 3.400061 4.272170 10 H 2.657191 3.692503 2.094365 2.758250 3.832823 11 C 2.869127 3.644893 2.884437 3.033832 3.878311 12 H 3.550966 4.317770 3.769301 3.333197 3.993605 13 H 3.544298 4.340524 3.232594 3.863868 4.808951 14 C 2.083931 2.536660 2.327946 2.694741 3.414825 15 H 2.351969 2.548363 2.278403 3.374158 4.122419 16 H 2.368373 2.519009 2.995804 2.753788 3.137394 6 7 8 9 10 6 C 0.000000 7 H 1.089456 0.000000 8 C 1.382366 2.146268 0.000000 9 H 2.145447 2.477570 1.083051 0.000000 10 H 2.158719 3.091185 1.086298 1.809989 0.000000 11 C 2.687583 3.405457 2.063720 2.519264 2.322712 12 H 2.755300 3.135332 2.359391 2.510051 2.999254 13 H 3.375946 4.120628 2.343532 2.539561 2.284000 14 C 3.029037 3.872631 2.852872 3.631746 2.879897 15 H 3.853298 4.798662 3.523794 4.324368 3.221064 16 H 3.321997 3.982602 3.531682 4.302671 3.760756 11 12 13 14 15 11 C 0.000000 12 H 1.084143 0.000000 13 H 1.083529 1.815362 0.000000 14 C 1.384544 2.145502 2.148089 0.000000 15 H 2.149156 3.075847 2.486950 1.082874 0.000000 16 H 2.146633 2.478211 3.075623 1.083291 1.816146 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.448329 -1.383116 0.505171 2 1 0 0.391090 -2.457104 0.383711 3 1 0 0.126480 -1.046489 1.486059 4 6 0 1.298943 -0.629172 -0.278723 5 1 0 1.914911 -1.112528 -1.036636 6 6 0 1.213288 0.774645 -0.277135 7 1 0 1.766665 1.331609 -1.032435 8 6 0 0.272828 1.417100 0.506269 9 1 0 0.094755 2.479175 0.390998 10 1 0 0.003764 1.044273 1.490468 11 6 0 -1.469257 0.612006 -0.252616 12 1 0 -1.360996 1.167270 -1.177456 13 1 0 -2.052812 1.128123 0.500459 14 6 0 -1.392006 -0.770375 -0.256725 15 1 0 -1.903454 -1.354336 0.498276 16 1 0 -1.213156 -1.306525 -1.180887 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4305380 3.9369108 2.4894490 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.4289355724 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000390 0.003323 0.004387 Ang= 0.63 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) = 0.111985088484 A.U. after 13 cycles NFock= 12 Conv=0.54D-08 -V/T= 1.0053 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 0.015842608 0.003049273 0.001278263 2 1 -0.000574724 0.000363400 0.000370426 3 1 -0.001237134 0.000033319 0.000781827 4 6 -0.005052607 -0.011197733 -0.006050245 5 1 -0.000719178 -0.000017396 0.000501671 6 6 -0.006891577 0.009769661 -0.005963564 7 1 -0.000672583 -0.000129245 0.000478521 8 6 0.015302568 -0.000010523 0.001281733 9 1 -0.000339550 -0.000340250 0.000356353 10 1 -0.000984394 -0.000228204 0.000744263 11 6 -0.007809954 -0.015393914 0.003809399 12 1 0.000707986 0.000102424 -0.000702956 13 1 0.001231326 0.000186385 -0.000018761 14 6 -0.010960807 0.013633475 0.004019679 15 1 0.001372873 0.000086152 -0.000123636 16 1 0.000785147 0.000093175 -0.000762970 ------------------------------------------------------------------- Cartesian Forces: Max 0.015842608 RMS 0.005609186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011502064 RMS 0.002239237 Search for a saddle point. Step number 3 out of a maximum of 100 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 --- -0.08113 0.00167 0.00696 0.00846 0.01052 Eigenvalues --- 0.01236 0.01383 0.01496 0.01593 0.01871 Eigenvalues --- 0.02108 0.02311 0.02602 0.02815 0.03040 Eigenvalues --- 0.03357 0.03915 0.04285 0.04772 0.05385 Eigenvalues --- 0.05807 0.06203 0.06555 0.07984 0.09107 Eigenvalues --- 0.10743 0.10974 0.12096 0.21745 0.22671 Eigenvalues --- 0.24973 0.26105 0.26423 0.27073 0.27236 Eigenvalues --- 0.27336 0.27682 0.27935 0.39500 0.60943 Eigenvalues --- 0.62394 0.68617 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55449 0.50614 0.22445 0.20344 -0.19127 D21 A17 D47 D42 R7 1 -0.17302 0.17201 0.14962 -0.14280 0.13790 RFO step: Lambda0=2.721636863D-03 Lambda=-7.49272650D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01300124 RMS(Int)= 0.00023920 Iteration 2 RMS(Cart)= 0.00018914 RMS(Int)= 0.00013561 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04534 0.00031 0.00000 -0.00108 -0.00108 2.04427 R2 2.05194 0.00067 0.00000 -0.00091 -0.00079 2.05114 R3 2.60924 0.01025 0.00000 -0.00392 -0.00393 2.60531 R4 3.93806 -0.00761 0.00000 0.07859 0.07864 4.01669 R5 4.39918 -0.00104 0.00000 0.01435 0.01425 4.41343 R6 2.05927 0.00005 0.00000 0.00035 0.00035 2.05962 R7 2.65776 -0.00543 0.00000 0.00873 0.00874 2.66651 R8 2.05877 0.00005 0.00000 0.00053 0.00053 2.05931 R9 2.61229 0.00981 0.00000 -0.00525 -0.00523 2.60707 R10 2.04667 0.00022 0.00000 -0.00166 -0.00166 2.04501 R11 2.05281 0.00053 0.00000 -0.00114 -0.00095 2.05186 R12 3.89987 -0.00672 0.00000 0.09054 0.09056 3.99042 R13 4.38929 -0.00165 0.00000 0.01676 0.01669 4.40598 R14 4.31614 -0.00017 0.00000 -0.01175 -0.01177 4.30436 R15 2.04873 0.00050 0.00000 -0.00090 -0.00090 2.04783 R16 2.04757 0.00096 0.00000 -0.00055 -0.00057 2.04700 R17 2.61641 0.01150 0.00000 -0.00645 -0.00646 2.60995 R18 2.04633 0.00056 0.00000 -0.00040 -0.00040 2.04593 R19 2.04712 0.00056 0.00000 -0.00027 -0.00027 2.04686 A1 1.97503 0.00004 0.00000 0.00463 0.00444 1.97947 A2 2.10678 0.00005 0.00000 0.00520 0.00518 2.11196 A3 1.77627 0.00040 0.00000 0.00825 0.00822 1.78449 A4 2.12490 -0.00101 0.00000 0.00177 0.00153 2.12642 A5 1.74764 -0.00095 0.00000 -0.00727 -0.00729 1.74035 A6 2.09542 -0.00005 0.00000 0.00107 0.00105 2.09647 A7 2.10234 0.00036 0.00000 0.00680 0.00671 2.10905 A8 2.06911 -0.00027 0.00000 -0.00502 -0.00504 2.06407 A9 2.06982 -0.00024 0.00000 -0.00512 -0.00516 2.06465 A10 2.10129 0.00031 0.00000 0.00700 0.00693 2.10822 A11 2.09539 -0.00003 0.00000 0.00116 0.00112 2.09651 A12 2.10283 0.00023 0.00000 0.00771 0.00762 2.11045 A13 2.12052 -0.00060 0.00000 0.00470 0.00413 2.12465 A14 1.75645 -0.00099 0.00000 -0.01104 -0.01107 1.74539 A15 1.97389 -0.00020 0.00000 0.00427 0.00406 1.97795 A16 1.77688 0.00019 0.00000 0.00650 0.00650 1.78339 A17 1.38748 -0.00210 0.00000 0.03060 0.03071 1.41820 A18 1.60039 0.00014 0.00000 -0.02661 -0.02643 1.57396 A19 1.58403 0.00076 0.00000 -0.01698 -0.01697 1.56705 A20 1.92144 -0.00014 0.00000 -0.00241 -0.00241 1.91903 A21 2.07320 0.00052 0.00000 -0.02780 -0.02792 2.04529 A22 1.72405 -0.00046 0.00000 -0.00277 -0.00258 1.72147 A23 1.98528 0.00024 0.00000 0.00719 0.00659 1.99186 A24 2.09817 0.00004 0.00000 0.00774 0.00735 2.10552 A25 2.10331 -0.00058 0.00000 0.00607 0.00589 2.10919 A26 1.91959 0.00004 0.00000 -0.00202 -0.00205 1.91754 A27 1.57442 0.00048 0.00000 -0.01158 -0.01154 1.56289 A28 1.59137 0.00014 0.00000 -0.02474 -0.02460 1.56678 A29 1.72399 -0.00043 0.00000 -0.00132 -0.00115 1.72284 A30 1.28924 0.00048 0.00000 -0.00881 -0.00882 1.28042 A31 2.06266 0.00055 0.00000 -0.02610 -0.02619 2.03647 A32 2.10599 -0.00039 0.00000 0.00524 0.00509 2.11107 A33 2.10122 -0.00001 0.00000 0.00652 0.00622 2.10744 A34 1.98874 0.00013 0.00000 0.00487 0.00450 1.99324 D1 0.01079 0.00035 0.00000 -0.00264 -0.00266 0.00813 D2 2.95656 0.00059 0.00000 0.01368 0.01372 2.97027 D3 2.71415 -0.00218 0.00000 0.03009 0.03004 2.74419 D4 -0.62327 -0.00193 0.00000 0.04640 0.04641 -0.57685 D5 -1.91461 0.00050 0.00000 -0.00987 -0.00980 -1.92442 D6 1.03115 0.00075 0.00000 0.00645 0.00657 1.03773 D7 -3.08187 -0.00007 0.00000 -0.00252 -0.00248 -3.08435 D8 1.05532 0.00013 0.00000 -0.00270 -0.00257 1.05274 D9 -0.93360 -0.00001 0.00000 -0.00697 -0.00695 -0.94055 D10 -0.90800 -0.00023 0.00000 0.00335 0.00332 -0.90468 D11 -3.05400 -0.00003 0.00000 0.00317 0.00323 -3.05078 D12 1.24027 -0.00017 0.00000 -0.00110 -0.00115 1.23912 D13 -2.95033 -0.00024 0.00000 -0.01594 -0.01593 -2.96626 D14 -0.00387 -0.00001 0.00000 0.00168 0.00168 -0.00219 D15 -0.00165 0.00002 0.00000 0.00078 0.00079 -0.00086 D16 2.94481 0.00025 0.00000 0.01840 0.01840 2.96321 D17 -2.96705 -0.00017 0.00000 -0.00956 -0.00957 -2.97662 D18 0.63799 0.00135 0.00000 -0.05311 -0.05314 0.58485 D19 -1.03636 -0.00053 0.00000 -0.00600 -0.00613 -1.04249 D20 -0.02345 0.00005 0.00000 0.00763 0.00768 -0.01577 D21 -2.70160 0.00156 0.00000 -0.03592 -0.03589 -2.73749 D22 1.90723 -0.00032 0.00000 0.01119 0.01112 1.91835 D23 -2.17928 -0.00055 0.00000 0.03436 0.03432 -2.14496 D24 1.39444 0.00075 0.00000 -0.00709 -0.00710 1.38735 D25 -1.24029 0.00013 0.00000 0.00469 0.00485 -1.23544 D26 3.05696 -0.00014 0.00000 -0.00113 -0.00107 3.05589 D27 0.90921 0.00020 0.00000 0.00039 0.00052 0.90972 D28 0.93286 0.00007 0.00000 0.01126 0.01127 0.94413 D29 -1.05307 -0.00020 0.00000 0.00544 0.00535 -1.04772 D30 3.08236 0.00013 0.00000 0.00697 0.00694 3.08930 D31 -2.16104 -0.00012 0.00000 0.00880 0.00850 -2.15254 D32 -0.00039 0.00008 0.00000 -0.00220 -0.00223 -0.00262 D33 0.45905 0.00022 0.00000 -0.00471 -0.00483 0.45422 D34 1.79233 0.00052 0.00000 -0.01562 -0.01572 1.77661 D35 -1.81217 -0.00012 0.00000 0.02724 0.02721 -1.78496 D36 -0.46087 -0.00013 0.00000 0.00110 0.00125 -0.45962 D37 -0.00143 0.00001 0.00000 -0.00140 -0.00136 -0.00278 D38 1.33185 0.00031 0.00000 -0.01232 -0.01224 1.31961 D39 -2.27265 -0.00033 0.00000 0.03055 0.03068 -2.24197 D40 1.82255 0.00018 0.00000 -0.03364 -0.03365 1.78890 D41 2.28199 0.00032 0.00000 -0.03614 -0.03625 2.24574 D42 -2.66792 0.00062 0.00000 -0.04706 -0.04714 -2.71505 D43 0.01077 -0.00002 0.00000 -0.00420 -0.00421 0.00655 D44 -1.80520 -0.00049 0.00000 0.01791 0.01798 -1.78722 D45 -1.34576 -0.00035 0.00000 0.01540 0.01538 -1.33038 D46 -0.01248 -0.00005 0.00000 0.00448 0.00450 -0.00799 D47 2.66620 -0.00069 0.00000 0.04735 0.04742 2.71362 Item Value Threshold Converged? Maximum Force 0.011502 0.000450 NO RMS Force 0.002239 0.000300 NO Maximum Displacement 0.049639 0.001800 NO RMS Displacement 0.013005 0.001200 NO Predicted change in Energy= 1.027492D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.534710 1.369719 0.499546 2 1 0 -0.528972 2.445575 0.386651 3 1 0 -0.191255 1.036404 1.473750 4 6 0 -1.325072 0.575528 -0.303773 5 1 0 -1.951864 1.027390 -1.072437 6 6 0 -1.181691 -0.828213 -0.298491 7 1 0 -1.703943 -1.403688 -1.062434 8 6 0 -0.244984 -1.439430 0.509156 9 1 0 -0.026579 -2.494427 0.407299 10 1 0 0.018588 -1.037835 1.482916 11 6 0 1.518369 -0.545707 -0.233055 12 1 0 1.423528 -1.113133 -1.151403 13 1 0 2.091437 -1.045023 0.538734 14 6 0 1.384011 0.828858 -0.237960 15 1 0 1.841885 1.435913 0.532746 16 1 0 1.175824 1.361636 -1.157755 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081779 0.000000 3 H 1.085419 1.811519 0.000000 4 C 1.378671 2.146517 2.158133 0.000000 5 H 2.143979 2.482904 3.095625 1.089904 0.000000 6 C 2.426180 3.407807 2.756556 1.411055 2.153003 7 H 3.390969 4.277526 3.830732 2.153231 2.443707 8 C 2.824066 3.897297 2.657646 2.426417 3.391176 9 H 3.898504 4.965526 3.692047 3.408274 4.277795 10 H 2.658847 3.692664 2.084847 2.756922 3.831143 11 C 2.901842 3.677419 2.887745 3.057339 3.901500 12 H 3.567195 4.340768 3.757587 3.335394 3.997667 13 H 3.567795 4.367374 3.227581 3.874086 4.820690 14 C 2.125543 2.581360 2.335485 2.721697 3.444390 15 H 2.377748 2.581032 2.275687 3.386686 4.139569 16 H 2.381729 2.542920 2.983202 2.757124 3.146654 6 7 8 9 10 6 C 0.000000 7 H 1.089737 0.000000 8 C 1.379601 2.144699 0.000000 9 H 2.146786 2.482615 1.082172 0.000000 10 H 2.158244 3.095119 1.085797 1.811257 0.000000 11 C 2.715587 3.436174 2.111642 2.567962 2.331542 12 H 2.756048 3.142198 2.376523 2.537782 2.986497 13 H 3.385457 4.134887 2.369661 2.569833 2.277770 14 C 3.054893 3.898650 2.890836 3.667471 2.882765 15 H 3.867717 4.814647 3.552911 4.353673 3.216623 16 H 3.330413 3.993640 3.555736 4.331788 3.750972 11 12 13 14 15 11 C 0.000000 12 H 1.083665 0.000000 13 H 1.083228 1.818600 0.000000 14 C 1.381124 2.146455 2.148287 0.000000 15 H 2.148938 3.083669 2.493463 1.082660 0.000000 16 H 2.147175 2.487142 3.083574 1.083151 1.818501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.433425 -1.401113 0.508487 2 1 0 0.358071 -2.474507 0.397170 3 1 0 0.100619 -1.043564 1.477782 4 6 0 1.284446 -0.662713 -0.286032 5 1 0 1.889561 -1.156766 -1.046057 6 6 0 1.234008 0.747440 -0.284696 7 1 0 1.802593 1.285390 -1.042884 8 6 0 0.329715 1.421048 0.510165 9 1 0 0.182731 2.487918 0.403957 10 1 0 0.028093 1.040018 1.481142 11 6 0 -1.479417 0.643916 -0.252815 12 1 0 -1.335886 1.201683 -1.170762 13 1 0 -2.027836 1.181783 0.510938 14 6 0 -1.436061 -0.736527 -0.253932 15 1 0 -1.942583 -1.310222 0.511876 16 1 0 -1.252065 -1.284047 -1.170219 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3950362 3.8607494 2.4516733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0058176490 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000419 -0.002774 0.012274 Ang= 1.44 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) = 0.112859255416 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000651348 -0.000106219 0.000245666 2 1 0.000125611 -0.000038121 -0.000009169 3 1 0.000106117 0.000024186 -0.000093386 4 6 -0.000101600 0.001035229 0.000082508 5 1 0.000067944 0.000019013 -0.000064470 6 6 0.000302704 -0.001117004 0.000262406 7 1 0.000082358 -0.000004952 -0.000072726 8 6 -0.001184342 -0.000177850 0.000334543 9 1 0.000145813 0.000122785 -0.000078771 10 1 0.000143516 0.000051408 -0.000149651 11 6 0.001109350 0.000772520 -0.000461901 12 1 -0.000204016 0.000014213 0.000136455 13 1 -0.000319187 -0.000021295 0.000031166 14 6 0.000789419 -0.000534279 -0.000293592 15 1 -0.000259046 -0.000007065 0.000060354 16 1 -0.000153293 -0.000032568 0.000070569 ------------------------------------------------------------------- Cartesian Forces: Max 0.001184342 RMS 0.000407894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000837541 RMS 0.000148636 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.09029 0.00167 0.00667 0.00838 0.01040 Eigenvalues --- 0.01216 0.01363 0.01496 0.01565 0.01855 Eigenvalues --- 0.02108 0.02333 0.02606 0.02802 0.03046 Eigenvalues --- 0.03368 0.03919 0.04291 0.04798 0.05392 Eigenvalues --- 0.05817 0.06217 0.06579 0.08004 0.09166 Eigenvalues --- 0.10745 0.10980 0.12105 0.21787 0.22702 Eigenvalues --- 0.24989 0.26106 0.26425 0.27078 0.27238 Eigenvalues --- 0.27337 0.27683 0.27936 0.39563 0.60950 Eigenvalues --- 0.62399 0.68647 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.54768 0.51213 0.22049 0.19990 -0.19125 A17 D21 D47 D42 R7 1 0.17326 -0.17318 0.15175 -0.14562 0.14489 RFO step: Lambda0=1.300617977D-05 Lambda=-9.15958728D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00248828 RMS(Int)= 0.00000496 Iteration 2 RMS(Cart)= 0.00000500 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04427 -0.00004 0.00000 0.00006 0.00006 2.04433 R2 2.05114 -0.00007 0.00000 0.00012 0.00012 2.05127 R3 2.60531 -0.00019 0.00000 0.00137 0.00138 2.60669 R4 4.01669 0.00041 0.00000 -0.01363 -0.01363 4.00307 R5 4.41343 0.00002 0.00000 -0.00133 -0.00133 4.41209 R6 2.05962 0.00001 0.00000 -0.00039 -0.00039 2.05923 R7 2.66651 0.00084 0.00000 0.00045 0.00045 2.66696 R8 2.05931 0.00001 0.00000 -0.00024 -0.00024 2.05906 R9 2.60707 -0.00042 0.00000 0.00066 0.00066 2.60773 R10 2.04501 -0.00008 0.00000 -0.00030 -0.00030 2.04471 R11 2.05186 -0.00006 0.00000 -0.00016 -0.00016 2.05170 R12 3.99042 0.00062 0.00000 -0.00016 -0.00016 3.99026 R13 4.40598 0.00013 0.00000 0.00275 0.00275 4.40872 R14 4.30436 -0.00004 0.00000 -0.00048 -0.00048 4.30388 R15 2.04783 -0.00011 0.00000 -0.00036 -0.00036 2.04748 R16 2.04700 -0.00017 0.00000 -0.00051 -0.00051 2.04649 R17 2.60995 -0.00047 0.00000 0.00100 0.00100 2.61095 R18 2.04593 -0.00007 0.00000 -0.00002 -0.00002 2.04591 R19 2.04686 -0.00005 0.00000 0.00011 0.00011 2.04696 A1 1.97947 0.00000 0.00000 -0.00070 -0.00070 1.97877 A2 2.11196 -0.00001 0.00000 -0.00023 -0.00023 2.11173 A3 1.78449 -0.00012 0.00000 -0.00421 -0.00421 1.78028 A4 2.12642 0.00007 0.00000 -0.00063 -0.00064 2.12579 A5 1.74035 0.00012 0.00000 0.00250 0.00250 1.74285 A6 2.09647 0.00005 0.00000 0.00053 0.00053 2.09700 A7 2.10905 -0.00015 0.00000 -0.00219 -0.00218 2.10686 A8 2.06407 0.00009 0.00000 0.00124 0.00124 2.06531 A9 2.06465 0.00006 0.00000 0.00093 0.00093 2.06559 A10 2.10822 -0.00010 0.00000 -0.00173 -0.00172 2.10650 A11 2.09651 0.00002 0.00000 0.00049 0.00049 2.09700 A12 2.11045 -0.00004 0.00000 0.00031 0.00031 2.11076 A13 2.12465 0.00007 0.00000 -0.00030 -0.00030 2.12435 A14 1.74539 0.00010 0.00000 -0.00012 -0.00012 1.74527 A15 1.97795 0.00004 0.00000 0.00051 0.00051 1.97845 A16 1.78339 -0.00008 0.00000 -0.00274 -0.00274 1.78065 A17 1.41820 0.00018 0.00000 -0.00151 -0.00151 1.41668 A18 1.57396 -0.00005 0.00000 0.00002 0.00002 1.57399 A19 1.56705 -0.00010 0.00000 -0.00167 -0.00167 1.56538 A20 1.91903 0.00000 0.00000 -0.00068 -0.00068 1.91835 A21 2.04529 -0.00009 0.00000 -0.00022 -0.00022 2.04507 A22 1.72147 0.00000 0.00000 -0.00055 -0.00055 1.72092 A23 1.99186 0.00000 0.00000 0.00081 0.00081 1.99267 A24 2.10552 0.00005 0.00000 -0.00029 -0.00029 2.10524 A25 2.10919 0.00001 0.00000 0.00049 0.00049 2.10968 A26 1.91754 0.00002 0.00000 -0.00025 -0.00026 1.91728 A27 1.56289 -0.00010 0.00000 -0.00026 -0.00026 1.56262 A28 1.56678 -0.00004 0.00000 0.00422 0.00422 1.57100 A29 1.72284 0.00003 0.00000 -0.00163 -0.00162 1.72121 A30 1.28042 -0.00009 0.00000 0.00055 0.00055 1.28097 A31 2.03647 -0.00006 0.00000 0.00482 0.00482 2.04129 A32 2.11107 0.00002 0.00000 -0.00028 -0.00028 2.11079 A33 2.10744 0.00003 0.00000 -0.00124 -0.00124 2.10620 A34 1.99324 0.00000 0.00000 0.00012 0.00012 1.99335 D1 0.00813 -0.00003 0.00000 0.00110 0.00110 0.00923 D2 2.97027 -0.00008 0.00000 -0.00149 -0.00149 2.96878 D3 2.74419 0.00014 0.00000 -0.00368 -0.00368 2.74051 D4 -0.57685 0.00009 0.00000 -0.00626 -0.00626 -0.58311 D5 -1.92442 0.00003 0.00000 0.00462 0.00463 -1.91979 D6 1.03773 -0.00002 0.00000 0.00203 0.00204 1.03977 D7 -3.08435 -0.00005 0.00000 -0.00265 -0.00265 -3.08700 D8 1.05274 -0.00003 0.00000 -0.00218 -0.00218 1.05056 D9 -0.94055 -0.00003 0.00000 -0.00226 -0.00225 -0.94280 D10 -0.90468 -0.00005 0.00000 -0.00345 -0.00345 -0.90814 D11 -3.05078 -0.00004 0.00000 -0.00298 -0.00298 -3.05376 D12 1.23912 -0.00003 0.00000 -0.00305 -0.00306 1.23606 D13 -2.96626 0.00007 0.00000 0.00305 0.00306 -2.96320 D14 -0.00219 0.00000 0.00000 0.00118 0.00119 -0.00100 D15 -0.00086 0.00001 0.00000 0.00045 0.00045 -0.00041 D16 2.96321 -0.00005 0.00000 -0.00142 -0.00142 2.96179 D17 -2.97662 0.00010 0.00000 0.00391 0.00391 -2.97271 D18 0.58485 -0.00011 0.00000 0.00233 0.00233 0.58718 D19 -1.04249 0.00006 0.00000 0.00056 0.00056 -1.04193 D20 -0.01577 0.00005 0.00000 0.00204 0.00205 -0.01373 D21 -2.73749 -0.00017 0.00000 0.00046 0.00046 -2.73703 D22 1.91835 0.00000 0.00000 -0.00130 -0.00130 1.91705 D23 -2.14496 0.00004 0.00000 -0.00082 -0.00083 -2.14578 D24 1.38735 -0.00014 0.00000 -0.00227 -0.00227 1.38508 D25 -1.23544 0.00005 0.00000 0.00066 0.00066 -1.23478 D26 3.05589 0.00006 0.00000 -0.00015 -0.00015 3.05574 D27 0.90972 0.00009 0.00000 0.00019 0.00019 0.90991 D28 0.94413 0.00002 0.00000 -0.00006 -0.00005 0.94408 D29 -1.04772 0.00002 0.00000 -0.00086 -0.00086 -1.04858 D30 3.08930 0.00005 0.00000 -0.00052 -0.00052 3.08877 D31 -2.15254 0.00005 0.00000 0.00048 0.00048 -2.15207 D32 -0.00262 0.00000 0.00000 0.00169 0.00170 -0.00092 D33 0.45422 -0.00002 0.00000 0.00136 0.00135 0.45557 D34 1.77661 -0.00011 0.00000 0.00105 0.00105 1.77766 D35 -1.78496 0.00002 0.00000 -0.00285 -0.00285 -1.78781 D36 -0.45962 0.00004 0.00000 0.00208 0.00209 -0.45753 D37 -0.00278 0.00002 0.00000 0.00175 0.00174 -0.00104 D38 1.31961 -0.00006 0.00000 0.00144 0.00144 1.32105 D39 -2.24197 0.00006 0.00000 -0.00246 -0.00246 -2.24443 D40 1.78890 -0.00004 0.00000 0.00111 0.00111 1.79001 D41 2.24574 -0.00006 0.00000 0.00077 0.00077 2.24651 D42 -2.71505 -0.00014 0.00000 0.00046 0.00046 -2.71459 D43 0.00655 -0.00002 0.00000 -0.00343 -0.00343 0.00312 D44 -1.78722 0.00012 0.00000 0.00404 0.00404 -1.78318 D45 -1.33038 0.00010 0.00000 0.00370 0.00369 -1.32669 D46 -0.00799 0.00001 0.00000 0.00339 0.00339 -0.00460 D47 2.71362 0.00014 0.00000 -0.00051 -0.00051 2.71311 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.013648 0.001800 NO RMS Displacement 0.002487 0.001200 NO Predicted change in Energy= 1.924051D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.530864 1.366737 0.499551 2 1 0 -0.521750 2.442634 0.386937 3 1 0 -0.191807 1.032953 1.475205 4 6 0 -1.324833 0.575140 -0.304021 5 1 0 -1.949905 1.028749 -1.072765 6 6 0 -1.182669 -0.828966 -0.298672 7 1 0 -1.703708 -1.404678 -1.063083 8 6 0 -0.245433 -1.438986 0.509863 9 1 0 -0.023851 -2.493075 0.407129 10 1 0 0.016273 -1.037059 1.483894 11 6 0 1.517206 -0.544546 -0.232933 12 1 0 1.422547 -1.112202 -1.150935 13 1 0 2.088919 -1.043258 0.539870 14 6 0 1.380934 0.830361 -0.238456 15 1 0 1.838912 1.438204 0.531551 16 1 0 1.174605 1.361561 -1.159646 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081813 0.000000 3 H 1.085483 1.811185 0.000000 4 C 1.379398 2.147068 2.158469 0.000000 5 H 2.144782 2.483834 3.095655 1.089699 0.000000 6 C 2.425515 3.407381 2.755938 1.411295 2.153828 7 H 3.390889 4.278013 3.830248 2.153927 2.445869 8 C 2.820224 3.893384 2.654289 2.425740 3.391113 9 H 3.894067 4.960800 3.688072 3.407672 4.278202 10 H 2.654530 3.687961 2.080463 2.755792 3.830134 11 C 2.895536 3.669444 2.885648 3.055476 3.898902 12 H 3.561609 4.333844 3.755589 3.333539 3.995399 13 H 3.559911 4.357800 3.222920 3.871055 4.817250 14 C 2.118331 2.571137 2.334779 2.718568 3.439465 15 H 2.371070 2.569537 2.275639 3.384131 4.134806 16 H 2.379409 2.537372 2.986220 2.756400 3.143386 6 7 8 9 10 6 C 0.000000 7 H 1.089610 0.000000 8 C 1.379951 2.145204 0.000000 9 H 2.147154 2.483556 1.082015 0.000000 10 H 2.158311 3.095249 1.085713 1.811358 0.000000 11 C 2.715611 3.435588 2.111556 2.565405 2.332995 12 H 2.755671 3.141135 2.376383 2.535042 2.987571 13 H 3.384134 4.133292 2.367848 2.565812 2.277517 14 C 3.054350 3.897490 2.890500 3.665437 2.883757 15 H 3.867723 4.814041 3.552913 4.352048 3.218059 16 H 3.331130 3.993256 3.556239 4.330046 3.752788 11 12 13 14 15 11 C 0.000000 12 H 1.083477 0.000000 13 H 1.082956 1.818689 0.000000 14 C 1.381654 2.146603 2.148832 0.000000 15 H 2.149238 3.083617 2.494037 1.082648 0.000000 16 H 2.146955 2.486173 3.083420 1.083207 1.818606 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.403849 -1.405275 0.509453 2 1 0 0.305548 -2.476939 0.399033 3 1 0 0.081776 -1.040983 1.479934 4 6 0 1.271813 -0.685948 -0.285497 5 1 0 1.866142 -1.193060 -1.045138 6 6 0 1.248398 0.725153 -0.284988 7 1 0 1.825740 1.252474 -1.043841 8 6 0 0.355715 1.414538 0.510077 9 1 0 0.225051 2.483207 0.402236 10 1 0 0.048747 1.039217 1.481508 11 6 0 -1.466456 0.669335 -0.253489 12 1 0 -1.312675 1.224044 -1.171406 13 1 0 -2.003871 1.216909 0.510803 14 6 0 -1.446450 -0.712175 -0.254311 15 1 0 -1.963737 -1.276805 0.511021 16 1 0 -1.273945 -1.261827 -1.171623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993884 3.8654930 2.4555868 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0446393259 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.000329 0.000232 0.009102 Ang= 1.04 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) = 0.112861200016 A.U. after 13 cycles NFock= 12 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000187163 0.000102846 0.000023308 2 1 -0.000065031 0.000032884 0.000029167 3 1 0.000023016 -0.000010627 -0.000019827 4 6 -0.000068524 -0.000208668 -0.000089819 5 1 0.000004483 -0.000006398 -0.000005425 6 6 0.000025392 0.000106600 0.000024497 7 1 0.000009407 0.000005733 -0.000010138 8 6 -0.000166537 -0.000058078 0.000057074 9 1 0.000006421 0.000014643 -0.000002628 10 1 0.000075548 0.000005373 -0.000063888 11 6 0.000174178 -0.000029976 -0.000047441 12 1 -0.000038802 -0.000000295 0.000026810 13 1 -0.000060968 0.000001141 0.000012026 14 6 -0.000091334 0.000039115 0.000051600 15 1 0.000019215 0.000000467 0.000020774 16 1 -0.000033625 0.000005242 -0.000006089 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208668 RMS 0.000067874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151359 RMS 0.000026049 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08978 0.00125 0.00609 0.00688 0.00819 Eigenvalues --- 0.01284 0.01342 0.01493 0.01581 0.01863 Eigenvalues --- 0.02099 0.02304 0.02591 0.02783 0.03052 Eigenvalues --- 0.03414 0.03935 0.04292 0.04818 0.05394 Eigenvalues --- 0.05816 0.06216 0.06569 0.07989 0.09257 Eigenvalues --- 0.10744 0.10980 0.12105 0.21784 0.22698 Eigenvalues --- 0.24991 0.26106 0.26429 0.27078 0.27235 Eigenvalues --- 0.27335 0.27683 0.27936 0.39782 0.60939 Eigenvalues --- 0.62394 0.68669 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55608 0.50697 0.22005 0.19966 -0.18738 A17 D21 D47 R7 D42 1 0.16870 -0.16813 0.14977 0.14838 -0.14505 RFO step: Lambda0=9.567027726D-12 Lambda=-2.03360304D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00200885 RMS(Int)= 0.00000382 Iteration 2 RMS(Cart)= 0.00000329 RMS(Int)= 0.00000184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04433 0.00003 0.00000 0.00022 0.00022 2.04455 R2 2.05127 0.00000 0.00000 0.00010 0.00010 2.05137 R3 2.60669 0.00015 0.00000 0.00057 0.00057 2.60726 R4 4.00307 -0.00004 0.00000 -0.00716 -0.00716 3.99591 R5 4.41209 -0.00002 0.00000 -0.00387 -0.00387 4.40822 R6 2.05923 0.00000 0.00000 -0.00004 -0.00004 2.05919 R7 2.66696 -0.00010 0.00000 -0.00042 -0.00042 2.66654 R8 2.05906 0.00000 0.00000 0.00012 0.00012 2.05918 R9 2.60773 -0.00002 0.00000 -0.00030 -0.00030 2.60743 R10 2.04471 -0.00001 0.00000 -0.00015 -0.00015 2.04456 R11 2.05170 -0.00001 0.00000 -0.00030 -0.00030 2.05140 R12 3.99026 0.00005 0.00000 0.00624 0.00624 3.99650 R13 4.40872 -0.00001 0.00000 -0.00029 -0.00029 4.40843 R14 4.30388 -0.00002 0.00000 -0.00505 -0.00504 4.29884 R15 2.04748 -0.00002 0.00000 -0.00027 -0.00027 2.04720 R16 2.04649 -0.00002 0.00000 -0.00031 -0.00031 2.04618 R17 2.61095 0.00006 0.00000 0.00012 0.00012 2.61107 R18 2.04591 0.00002 0.00000 0.00026 0.00026 2.04617 R19 2.04696 0.00001 0.00000 0.00020 0.00020 2.04716 A1 1.97877 0.00000 0.00000 -0.00030 -0.00031 1.97846 A2 2.11173 0.00000 0.00000 -0.00059 -0.00059 2.11114 A3 1.78028 0.00005 0.00000 0.00122 0.00122 1.78150 A4 2.12579 -0.00002 0.00000 -0.00043 -0.00043 2.12535 A5 1.74285 -0.00002 0.00000 0.00092 0.00092 1.74377 A6 2.09700 0.00000 0.00000 -0.00017 -0.00017 2.09683 A7 2.10686 0.00001 0.00000 -0.00006 -0.00006 2.10681 A8 2.06531 -0.00001 0.00000 0.00016 0.00016 2.06547 A9 2.06559 -0.00002 0.00000 -0.00016 -0.00016 2.06542 A10 2.10650 0.00003 0.00000 0.00045 0.00045 2.10695 A11 2.09700 -0.00001 0.00000 -0.00023 -0.00024 2.09676 A12 2.11076 0.00000 0.00000 0.00026 0.00026 2.11102 A13 2.12435 0.00002 0.00000 0.00093 0.00093 2.12528 A14 1.74527 -0.00001 0.00000 -0.00089 -0.00089 1.74438 A15 1.97845 -0.00001 0.00000 0.00015 0.00015 1.97860 A16 1.78065 0.00000 0.00000 0.00053 0.00053 1.78117 A17 1.41668 0.00003 0.00000 0.00432 0.00432 1.42100 A18 1.57399 -0.00001 0.00000 -0.00285 -0.00285 1.57114 A19 1.56538 0.00000 0.00000 -0.00087 -0.00087 1.56451 A20 1.91835 -0.00002 0.00000 -0.00037 -0.00038 1.91797 A21 2.04507 -0.00001 0.00000 -0.00333 -0.00333 2.04174 A22 1.72092 -0.00001 0.00000 0.00144 0.00144 1.72237 A23 1.99267 -0.00001 0.00000 0.00069 0.00068 1.99335 A24 2.10524 0.00000 0.00000 0.00055 0.00055 2.10578 A25 2.10968 0.00001 0.00000 0.00045 0.00045 2.11013 A26 1.91728 0.00001 0.00000 0.00059 0.00059 1.91787 A27 1.56262 0.00000 0.00000 0.00080 0.00080 1.56342 A28 1.57100 -0.00001 0.00000 0.00250 0.00251 1.57350 A29 1.72121 0.00001 0.00000 -0.00111 -0.00112 1.72010 A30 1.28097 -0.00001 0.00000 0.00171 0.00171 1.28268 A31 2.04129 -0.00001 0.00000 0.00333 0.00333 2.04462 A32 2.11079 0.00000 0.00000 -0.00058 -0.00058 2.11021 A33 2.10620 -0.00001 0.00000 -0.00071 -0.00071 2.10549 A34 1.99335 0.00001 0.00000 -0.00026 -0.00026 1.99309 D1 0.00923 0.00004 0.00000 0.00323 0.00322 0.01245 D2 2.96878 0.00005 0.00000 0.00280 0.00280 2.97159 D3 2.74051 0.00000 0.00000 -0.00073 -0.00073 2.73978 D4 -0.58311 0.00002 0.00000 -0.00115 -0.00115 -0.58427 D5 -1.91979 -0.00001 0.00000 0.00132 0.00131 -1.91848 D6 1.03977 0.00001 0.00000 0.00089 0.00089 1.04066 D7 -3.08700 0.00001 0.00000 -0.00339 -0.00339 -3.09039 D8 1.05056 0.00001 0.00000 -0.00323 -0.00323 1.04734 D9 -0.94280 0.00000 0.00000 -0.00294 -0.00294 -0.94575 D10 -0.90814 0.00003 0.00000 -0.00324 -0.00324 -0.91138 D11 -3.05376 0.00002 0.00000 -0.00308 -0.00308 -3.05683 D12 1.23606 0.00001 0.00000 -0.00280 -0.00280 1.23327 D13 -2.96320 0.00000 0.00000 0.00146 0.00146 -2.96175 D14 -0.00100 0.00000 0.00000 0.00178 0.00178 0.00077 D15 -0.00041 0.00001 0.00000 0.00101 0.00101 0.00060 D16 2.96179 0.00001 0.00000 0.00133 0.00133 2.96312 D17 -2.97271 0.00001 0.00000 0.00127 0.00128 -2.97143 D18 0.58718 -0.00004 0.00000 -0.00262 -0.00262 0.58456 D19 -1.04193 0.00000 0.00000 0.00141 0.00141 -1.04052 D20 -0.01373 0.00001 0.00000 0.00161 0.00161 -0.01212 D21 -2.73703 -0.00003 0.00000 -0.00228 -0.00228 -2.73931 D22 1.91705 0.00000 0.00000 0.00174 0.00174 1.91879 D23 -2.14578 0.00003 0.00000 0.00403 0.00403 -2.14175 D24 1.38508 -0.00001 0.00000 0.00040 0.00040 1.38548 D25 -1.23478 0.00001 0.00000 -0.00311 -0.00311 -1.23789 D26 3.05574 0.00001 0.00000 -0.00381 -0.00380 3.05194 D27 0.90991 0.00000 0.00000 -0.00383 -0.00383 0.90608 D28 0.94408 0.00000 0.00000 -0.00297 -0.00297 0.94111 D29 -1.04858 0.00001 0.00000 -0.00367 -0.00367 -1.05225 D30 3.08877 0.00000 0.00000 -0.00370 -0.00370 3.08508 D31 -2.15207 -0.00001 0.00000 -0.00366 -0.00366 -2.15573 D32 -0.00092 0.00000 0.00000 0.00402 0.00402 0.00310 D33 0.45557 0.00001 0.00000 0.00381 0.00380 0.45937 D34 1.77766 0.00001 0.00000 0.00515 0.00514 1.78280 D35 -1.78781 0.00002 0.00000 0.00080 0.00080 -1.78701 D36 -0.45753 0.00000 0.00000 0.00326 0.00326 -0.45427 D37 -0.00104 0.00001 0.00000 0.00304 0.00304 0.00200 D38 1.32105 0.00001 0.00000 0.00438 0.00438 1.32543 D39 -2.24443 0.00001 0.00000 0.00004 0.00004 -2.24439 D40 1.79001 -0.00002 0.00000 0.00043 0.00043 1.79045 D41 2.24651 -0.00001 0.00000 0.00022 0.00021 2.24672 D42 -2.71459 -0.00001 0.00000 0.00156 0.00156 -2.71304 D43 0.00312 -0.00001 0.00000 -0.00279 -0.00279 0.00033 D44 -1.78318 0.00001 0.00000 0.00516 0.00516 -1.77802 D45 -1.32669 0.00002 0.00000 0.00495 0.00494 -1.32175 D46 -0.00460 0.00002 0.00000 0.00628 0.00629 0.00168 D47 2.71311 0.00002 0.00000 0.00194 0.00194 2.71505 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.006687 0.001800 NO RMS Displacement 0.002008 0.001200 NO Predicted change in Energy=-1.016797D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528516 1.365797 0.499479 2 1 0 -0.520952 2.441992 0.388492 3 1 0 -0.189813 1.031356 1.475093 4 6 0 -1.324175 0.575008 -0.303735 5 1 0 -1.949280 1.029566 -1.071858 6 6 0 -1.183179 -0.828994 -0.298997 7 1 0 -1.704463 -1.403802 -1.064011 8 6 0 -0.247318 -1.440674 0.509608 9 1 0 -0.025850 -2.494581 0.405600 10 1 0 0.016523 -1.039327 1.483128 11 6 0 1.518335 -0.543102 -0.231651 12 1 0 1.423713 -1.112958 -1.148125 13 1 0 2.088203 -1.040064 0.543409 14 6 0 1.379366 0.831590 -0.239376 15 1 0 1.838634 1.441332 0.528550 16 1 0 1.173347 1.360428 -1.162118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081929 0.000000 3 H 1.085538 1.811146 0.000000 4 C 1.379701 2.147085 2.158532 0.000000 5 H 2.144929 2.483483 3.095591 1.089675 0.000000 6 C 2.425543 3.407424 2.755916 1.411072 2.153710 7 H 3.390875 4.277920 3.830301 2.153678 2.445665 8 C 2.820541 3.894180 2.654506 2.425721 3.391134 9 H 3.894099 4.961369 3.688216 3.407519 4.278093 10 H 2.655044 3.688725 2.080954 2.756162 3.830490 11 C 2.892757 3.667977 2.882649 3.055360 3.899177 12 H 3.559497 4.333657 3.752708 3.333633 3.996662 13 H 3.554901 4.353896 3.216859 3.869165 4.815987 14 C 2.114545 2.568818 2.332731 2.716452 3.436875 15 H 2.368534 2.566824 2.275659 3.383279 4.132694 16 H 2.378502 2.538665 2.986867 2.755235 3.141404 6 7 8 9 10 6 C 0.000000 7 H 1.089673 0.000000 8 C 1.379794 2.144973 0.000000 9 H 2.147103 2.483404 1.081937 0.000000 10 H 2.158587 3.095570 1.085556 1.811250 0.000000 11 C 2.717434 3.438031 2.114859 2.568826 2.332840 12 H 2.756364 3.142794 2.376514 2.534596 2.984810 13 H 3.384693 4.135266 2.369871 2.569793 2.274847 14 C 3.054134 3.897051 2.893140 3.667975 2.885254 15 H 3.869183 4.815037 3.557740 4.356930 3.222573 16 H 3.330429 3.991539 3.557966 4.330925 3.754249 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082793 1.818831 0.000000 14 C 1.381720 2.146871 2.149021 0.000000 15 H 2.149064 3.083471 2.493960 1.082786 0.000000 16 H 2.146674 2.486064 3.083528 1.083312 1.818656 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.380777 -1.409637 0.510206 2 1 0 0.268205 -2.480240 0.402011 3 1 0 0.064352 -1.039477 1.480386 4 6 0 1.260989 -0.704594 -0.284599 5 1 0 1.847847 -1.221779 -1.043222 6 6 0 1.259533 0.706477 -0.285474 7 1 0 1.844883 1.223883 -1.045109 8 6 0 0.378495 1.410904 0.509124 9 1 0 0.263727 2.481126 0.399393 10 1 0 0.063793 1.041477 1.480164 11 6 0 -1.457651 0.689399 -0.252865 12 1 0 -1.295386 1.243467 -1.169539 13 1 0 -1.985442 1.243346 0.513307 14 6 0 -1.455275 -0.692317 -0.255082 15 1 0 -1.982411 -1.250607 0.508373 16 1 0 -1.290780 -1.242589 -1.173617 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992322 3.8661913 2.4556239 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471117875 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.000316 0.000073 0.007365 Ang= 0.84 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) = 0.112860377032 A.U. after 13 cycles NFock= 12 Conv=0.75D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000061251 0.000056778 0.000025858 2 1 0.000000155 0.000002674 -0.000007268 3 1 -0.000006805 -0.000008739 0.000015209 4 6 -0.000026541 -0.000029658 -0.000055594 5 1 -0.000005807 -0.000001992 -0.000000406 6 6 0.000023060 -0.000044986 0.000013413 7 1 -0.000007140 -0.000001362 0.000003125 8 6 -0.000014928 0.000002349 -0.000000605 9 1 -0.000000197 0.000005074 0.000005950 10 1 -0.000000484 0.000008889 -0.000011366 11 6 -0.000047517 -0.000061531 -0.000008672 12 1 0.000014831 0.000002949 -0.000003790 13 1 -0.000001877 -0.000002679 -0.000005113 14 6 0.000051114 0.000048245 0.000010032 15 1 0.000003116 0.000002568 0.000016884 16 1 -0.000042230 0.000021421 0.000002344 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061531 RMS 0.000025023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079756 RMS 0.000013127 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08919 0.00216 0.00562 0.00650 0.00814 Eigenvalues --- 0.01267 0.01333 0.01494 0.01569 0.01852 Eigenvalues --- 0.02095 0.02330 0.02588 0.02781 0.03052 Eigenvalues --- 0.03434 0.03952 0.04292 0.04808 0.05397 Eigenvalues --- 0.05818 0.06220 0.06563 0.07985 0.09277 Eigenvalues --- 0.10747 0.10980 0.12107 0.21787 0.22698 Eigenvalues --- 0.24994 0.26106 0.26432 0.27078 0.27234 Eigenvalues --- 0.27334 0.27682 0.27936 0.39969 0.60935 Eigenvalues --- 0.62390 0.68711 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.55790 0.50543 0.22347 0.19888 -0.19012 A17 D21 D47 D42 R7 1 0.16937 -0.16862 0.14885 -0.14484 0.14235 RFO step: Lambda0=4.848126067D-09 Lambda=-3.06834408D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00093088 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04453 R2 2.05137 0.00001 0.00000 0.00004 0.00004 2.05141 R3 2.60726 0.00008 0.00000 0.00006 0.00006 2.60732 R4 3.99591 -0.00003 0.00000 0.00026 0.00026 3.99617 R5 4.40822 0.00001 0.00000 0.00033 0.00033 4.40855 R6 2.05919 0.00000 0.00000 -0.00001 -0.00001 2.05918 R7 2.66654 0.00003 0.00000 0.00010 0.00010 2.66664 R8 2.05918 0.00000 0.00000 -0.00001 -0.00001 2.05917 R9 2.60743 -0.00002 0.00000 -0.00005 -0.00005 2.60738 R10 2.04456 -0.00001 0.00000 -0.00002 -0.00002 2.04455 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05140 R12 3.99650 0.00000 0.00000 -0.00023 -0.00023 3.99627 R13 4.40843 -0.00001 0.00000 0.00016 0.00016 4.40859 R14 4.29884 0.00000 0.00000 0.00070 0.00070 4.29954 R15 2.04720 0.00000 0.00000 0.00000 0.00000 2.04721 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.61107 0.00006 0.00000 0.00003 0.00003 2.61110 R18 2.04617 0.00001 0.00000 0.00001 0.00001 2.04618 R19 2.04716 0.00002 0.00000 0.00002 0.00002 2.04718 A1 1.97846 0.00000 0.00000 0.00010 0.00010 1.97856 A2 2.11114 0.00001 0.00000 0.00002 0.00002 2.11116 A3 1.78150 0.00000 0.00000 -0.00036 -0.00036 1.78113 A4 2.12535 -0.00001 0.00000 -0.00008 -0.00008 2.12528 A5 1.74377 -0.00001 0.00000 0.00019 0.00019 1.74395 A6 2.09683 0.00001 0.00000 0.00003 0.00003 2.09686 A7 2.10681 0.00000 0.00000 0.00002 0.00002 2.10683 A8 2.06547 0.00000 0.00000 -0.00003 -0.00003 2.06544 A9 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A10 2.10695 0.00000 0.00000 -0.00012 -0.00012 2.10682 A11 2.09676 0.00000 0.00000 0.00009 0.00009 2.09686 A12 2.11102 -0.00001 0.00000 0.00007 0.00007 2.11109 A13 2.12528 0.00000 0.00000 -0.00012 -0.00012 2.12516 A14 1.74438 0.00000 0.00000 -0.00025 -0.00025 1.74414 A15 1.97860 0.00001 0.00000 0.00003 0.00003 1.97863 A16 1.78117 0.00000 0.00000 0.00012 0.00012 1.78130 A17 1.42100 0.00000 0.00000 -0.00088 -0.00088 1.42012 A18 1.57114 0.00000 0.00000 0.00084 0.00084 1.57198 A19 1.56451 0.00000 0.00000 -0.00049 -0.00049 1.56402 A20 1.91797 0.00001 0.00000 0.00005 0.00005 1.91802 A21 2.04174 0.00000 0.00000 0.00102 0.00102 2.04276 A22 1.72237 0.00000 0.00000 -0.00080 -0.00080 1.72157 A23 1.99335 0.00000 0.00000 -0.00010 -0.00010 1.99325 A24 2.10578 0.00001 0.00000 -0.00006 -0.00006 2.10572 A25 2.11013 -0.00001 0.00000 -0.00001 -0.00001 2.11012 A26 1.91787 -0.00001 0.00000 -0.00009 -0.00010 1.91777 A27 1.56342 0.00000 0.00000 0.00060 0.00060 1.56403 A28 1.57350 -0.00001 0.00000 -0.00110 -0.00110 1.57240 A29 1.72010 -0.00001 0.00000 0.00063 0.00063 1.72073 A30 1.28268 0.00000 0.00000 -0.00002 -0.00002 1.28266 A31 2.04462 -0.00001 0.00000 -0.00129 -0.00129 2.04334 A32 2.11021 0.00000 0.00000 -0.00005 -0.00005 2.11016 A33 2.10549 0.00001 0.00000 0.00023 0.00023 2.10571 A34 1.99309 0.00000 0.00000 0.00006 0.00006 1.99316 D1 0.01245 0.00000 0.00000 -0.00028 -0.00028 0.01217 D2 2.97159 0.00000 0.00000 -0.00017 -0.00017 2.97142 D3 2.73978 -0.00001 0.00000 -0.00013 -0.00013 2.73966 D4 -0.58427 0.00000 0.00000 -0.00001 -0.00001 -0.58428 D5 -1.91848 0.00000 0.00000 0.00003 0.00003 -1.91845 D6 1.04066 0.00001 0.00000 0.00014 0.00014 1.04080 D7 -3.09039 0.00001 0.00000 0.00180 0.00180 -3.08859 D8 1.04734 0.00001 0.00000 0.00162 0.00162 1.04896 D9 -0.94575 0.00001 0.00000 0.00155 0.00155 -0.94420 D10 -0.91138 0.00001 0.00000 0.00176 0.00176 -0.90961 D11 -3.05683 0.00001 0.00000 0.00158 0.00158 -3.05525 D12 1.23327 0.00001 0.00000 0.00151 0.00151 1.23478 D13 -2.96175 -0.00001 0.00000 -0.00072 -0.00072 -2.96247 D14 0.00077 -0.00001 0.00000 -0.00066 -0.00066 0.00011 D15 0.00060 0.00000 0.00000 -0.00061 -0.00061 -0.00001 D16 2.96312 0.00000 0.00000 -0.00054 -0.00054 2.96258 D17 -2.97143 0.00000 0.00000 -0.00004 -0.00004 -2.97147 D18 0.58456 0.00000 0.00000 0.00003 0.00003 0.58459 D19 -1.04052 0.00000 0.00000 -0.00003 -0.00003 -1.04055 D20 -0.01212 0.00000 0.00000 0.00003 0.00003 -0.01209 D21 -2.73931 0.00000 0.00000 0.00009 0.00009 -2.73922 D22 1.91879 0.00000 0.00000 0.00003 0.00003 1.91883 D23 -2.14175 0.00000 0.00000 -0.00039 -0.00039 -2.14214 D24 1.38548 0.00000 0.00000 -0.00034 -0.00034 1.38514 D25 -1.23789 0.00001 0.00000 0.00164 0.00164 -1.23625 D26 3.05194 0.00001 0.00000 0.00174 0.00174 3.05368 D27 0.90608 0.00002 0.00000 0.00195 0.00195 0.90803 D28 0.94111 0.00000 0.00000 0.00166 0.00166 0.94276 D29 -1.05225 0.00000 0.00000 0.00177 0.00177 -1.05049 D30 3.08508 0.00002 0.00000 0.00197 0.00197 3.08705 D31 -2.15573 0.00001 0.00000 0.00197 0.00197 -2.15376 D32 0.00310 -0.00001 0.00000 -0.00218 -0.00218 0.00092 D33 0.45937 0.00000 0.00000 -0.00185 -0.00185 0.45752 D34 1.78280 -0.00001 0.00000 -0.00151 -0.00151 1.78130 D35 -1.78701 0.00001 0.00000 -0.00084 -0.00084 -1.78785 D36 -0.45427 0.00000 0.00000 -0.00174 -0.00174 -0.45601 D37 0.00200 0.00000 0.00000 -0.00141 -0.00141 0.00059 D38 1.32543 0.00000 0.00000 -0.00107 -0.00106 1.32437 D39 -2.24439 0.00002 0.00000 -0.00040 -0.00040 -2.24478 D40 1.79045 0.00000 0.00000 -0.00111 -0.00111 1.78934 D41 2.24672 0.00001 0.00000 -0.00078 -0.00078 2.24594 D42 -2.71304 0.00000 0.00000 -0.00043 -0.00043 -2.71347 D43 0.00033 0.00002 0.00000 0.00024 0.00024 0.00057 D44 -1.77802 0.00000 0.00000 -0.00160 -0.00160 -1.77962 D45 -1.32175 0.00000 0.00000 -0.00127 -0.00127 -1.32301 D46 0.00168 0.00000 0.00000 -0.00092 -0.00092 0.00076 D47 2.71505 0.00001 0.00000 -0.00025 -0.00025 2.71480 Item Value Threshold Converged? Maximum Force 0.000080 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.003118 0.001800 NO RMS Displacement 0.000931 0.001200 YES Predicted change in Energy=-1.509902D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528704 1.365876 0.499092 2 1 0 -0.520902 2.442000 0.387529 3 1 0 -0.190497 1.031791 1.475022 4 6 0 -1.324067 0.574743 -0.304134 5 1 0 -1.948895 1.028957 -1.072678 6 6 0 -1.183162 -0.829320 -0.298709 7 1 0 -1.704678 -1.404520 -1.063260 8 6 0 -0.247142 -1.440485 0.510054 9 1 0 -0.025650 -2.494444 0.406704 10 1 0 0.016784 -1.038469 1.483276 11 6 0 1.517962 -0.543140 -0.232433 12 1 0 1.422874 -1.111900 -1.149539 13 1 0 2.088051 -1.041212 0.541759 14 6 0 1.379756 0.831654 -0.238657 15 1 0 1.839171 1.440240 0.530110 16 1 0 1.173674 1.361797 -1.160648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081920 0.000000 3 H 1.085558 1.811214 0.000000 4 C 1.379734 2.147120 2.158534 0.000000 5 H 2.144975 2.483559 3.095601 1.089670 0.000000 6 C 2.425631 3.407498 2.755946 1.411125 2.153733 7 H 3.391010 4.278064 3.830304 2.153744 2.445718 8 C 2.820472 3.894053 2.654528 2.425657 3.391040 9 H 3.894056 4.961262 3.688199 3.407504 4.278059 10 H 2.654629 3.688284 2.080628 2.755933 3.830280 11 C 2.892804 3.667749 2.883512 3.054821 3.898281 12 H 3.558935 4.332557 3.753225 3.332440 3.994747 13 H 3.555742 4.354675 3.218711 3.869030 4.815489 14 C 2.114684 2.568624 2.332905 2.716790 3.437214 15 H 2.369246 2.567839 2.275794 3.383951 4.133707 16 H 2.377571 2.536785 2.986071 2.755318 3.141490 6 7 8 9 10 6 C 0.000000 7 H 1.089666 0.000000 8 C 1.379766 2.145000 0.000000 9 H 2.147109 2.483518 1.081928 0.000000 10 H 2.158491 3.095524 1.085557 1.811262 0.000000 11 C 2.717050 3.437683 2.114736 2.568818 2.332927 12 H 2.755936 3.142396 2.377218 2.536048 2.985665 13 H 3.384097 4.134353 2.369293 2.568629 2.275216 14 C 3.054666 3.897971 2.893092 3.668049 2.884460 15 H 3.869410 4.815636 3.556920 4.355975 3.220810 16 H 3.331457 3.993358 3.558476 4.331924 3.753666 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082798 1.818776 0.000000 14 C 1.381737 2.146851 2.149037 0.000000 15 H 2.149056 3.083495 2.493929 1.082794 0.000000 16 H 2.146835 2.486243 3.083623 1.083323 1.818709 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.379006 -1.410272 0.509908 2 1 0 0.264719 -2.480632 0.401190 3 1 0 0.063548 -1.040024 1.480391 4 6 0 1.259941 -0.706126 -0.284949 5 1 0 1.845843 -1.223801 -1.043970 6 6 0 1.260540 0.704999 -0.285209 7 1 0 1.846876 1.221917 -1.044404 8 6 0 0.380272 1.410199 0.509508 9 1 0 0.266969 2.480630 0.400379 10 1 0 0.064907 1.040604 1.480270 11 6 0 -1.456293 0.691381 -0.253668 12 1 0 -1.292891 1.244036 -1.170993 13 1 0 -1.983408 1.247226 0.511601 14 6 0 -1.456631 -0.690356 -0.254322 15 1 0 -1.984587 -1.246702 0.509997 16 1 0 -1.292980 -1.242207 -1.172074 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992217 3.8661791 2.4556656 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0471047270 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 -0.000001 0.000684 Ang= -0.08 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) = 0.112860205642 A.U. after 11 cycles NFock= 10 Conv=0.37D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000040339 0.000028231 0.000011124 2 1 -0.000010184 0.000004736 0.000001969 3 1 -0.000002287 -0.000003658 0.000000106 4 6 -0.000014010 -0.000040541 -0.000024781 5 1 -0.000004164 -0.000000693 0.000002278 6 6 -0.000001467 0.000022091 -0.000004369 7 1 0.000000463 0.000001456 -0.000001933 8 6 -0.000003650 -0.000006475 0.000005003 9 1 0.000001173 0.000002169 0.000002750 10 1 0.000010364 0.000003178 -0.000004157 11 6 -0.000000115 -0.000034645 -0.000002205 12 1 -0.000008895 -0.000002681 0.000003500 13 1 0.000006152 0.000000588 -0.000002631 14 6 0.000000181 0.000022801 0.000007486 15 1 -0.000009583 0.000000071 0.000010616 16 1 -0.000004316 0.000003372 -0.000004755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040541 RMS 0.000012990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036144 RMS 0.000005976 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.08880 0.00136 0.00546 0.00644 0.00817 Eigenvalues --- 0.01263 0.01334 0.01519 0.01596 0.01855 Eigenvalues --- 0.02090 0.02329 0.02595 0.02778 0.03062 Eigenvalues --- 0.03412 0.03957 0.04292 0.04808 0.05400 Eigenvalues --- 0.05824 0.06215 0.06562 0.07982 0.09294 Eigenvalues --- 0.10747 0.10980 0.12107 0.21787 0.22698 Eigenvalues --- 0.24995 0.26106 0.26433 0.27079 0.27234 Eigenvalues --- 0.27334 0.27682 0.27936 0.40033 0.60937 Eigenvalues --- 0.62390 0.68722 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.56001 0.50408 0.22420 0.19919 -0.18915 A17 D21 D47 D42 R7 1 0.17023 -0.16768 0.14960 -0.14383 0.14232 RFO step: Lambda0=2.810414519D-09 Lambda=-6.24261263D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00051950 RMS(Int)= 0.00000022 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R2 2.05141 0.00000 0.00000 -0.00001 -0.00001 2.05139 R3 2.60732 0.00004 0.00000 0.00004 0.00004 2.60736 R4 3.99617 -0.00001 0.00000 0.00032 0.00032 3.99650 R5 4.40855 0.00000 0.00000 -0.00025 -0.00025 4.40830 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66664 -0.00002 0.00000 -0.00003 -0.00003 2.66661 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05917 R9 2.60738 0.00001 0.00000 0.00001 0.00001 2.60739 R10 2.04455 0.00000 0.00000 -0.00001 -0.00001 2.04454 R11 2.05140 0.00000 0.00000 0.00002 0.00002 2.05142 R12 3.99627 -0.00001 0.00000 -0.00025 -0.00025 3.99603 R13 4.40859 -0.00001 0.00000 -0.00006 -0.00006 4.40853 R14 4.29954 0.00000 0.00000 0.00075 0.00075 4.30028 R15 2.04721 0.00000 0.00000 0.00000 0.00000 2.04720 R16 2.04619 0.00000 0.00000 0.00001 0.00001 2.04620 R17 2.61110 0.00003 0.00000 0.00003 0.00003 2.61113 R18 2.04618 0.00000 0.00000 -0.00001 -0.00001 2.04618 R19 2.04718 0.00001 0.00000 0.00001 0.00001 2.04720 A1 1.97856 0.00000 0.00000 0.00007 0.00007 1.97863 A2 2.11116 0.00000 0.00000 -0.00005 -0.00005 2.11111 A3 1.78113 0.00001 0.00000 0.00033 0.00033 1.78147 A4 2.12528 -0.00001 0.00000 -0.00005 -0.00005 2.12523 A5 1.74395 -0.00001 0.00000 0.00003 0.00003 1.74399 A6 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09685 A7 2.10683 0.00000 0.00000 0.00003 0.00003 2.10685 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A10 2.10682 0.00001 0.00000 0.00001 0.00001 2.10683 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11109 0.00000 0.00000 0.00005 0.00005 2.11114 A13 2.12516 0.00000 0.00000 0.00001 0.00001 2.12517 A14 1.74414 0.00000 0.00000 -0.00008 -0.00008 1.74405 A15 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A16 1.78130 0.00000 0.00000 -0.00010 -0.00010 1.78120 A17 1.42012 0.00000 0.00000 -0.00044 -0.00044 1.41968 A18 1.57198 0.00000 0.00000 0.00029 0.00029 1.57228 A19 1.56402 0.00000 0.00000 0.00002 0.00002 1.56405 A20 1.91802 0.00000 0.00000 -0.00024 -0.00024 1.91779 A21 2.04276 0.00000 0.00000 0.00041 0.00041 2.04317 A22 1.72157 0.00000 0.00000 -0.00064 -0.00064 1.72094 A23 1.99325 0.00000 0.00000 -0.00006 -0.00006 1.99319 A24 2.10572 0.00000 0.00000 0.00000 0.00000 2.10573 A25 2.11012 0.00000 0.00000 0.00003 0.00003 2.11015 A26 1.91777 0.00000 0.00000 0.00024 0.00024 1.91801 A27 1.56403 0.00000 0.00000 -0.00009 -0.00009 1.56394 A28 1.57240 0.00000 0.00000 -0.00041 -0.00041 1.57199 A29 1.72073 0.00000 0.00000 0.00060 0.00060 1.72133 A30 1.28266 0.00000 0.00000 -0.00046 -0.00046 1.28220 A31 2.04334 0.00000 0.00000 -0.00048 -0.00048 2.04285 A32 2.11016 0.00000 0.00000 -0.00001 -0.00001 2.11015 A33 2.10571 0.00000 0.00000 0.00001 0.00001 2.10572 A34 1.99316 0.00000 0.00000 0.00011 0.00011 1.99326 D1 0.01217 0.00000 0.00000 -0.00003 -0.00003 0.01214 D2 2.97142 0.00001 0.00000 0.00013 0.00013 2.97155 D3 2.73966 0.00000 0.00000 -0.00012 -0.00012 2.73954 D4 -0.58428 0.00000 0.00000 0.00004 0.00004 -0.58424 D5 -1.91845 0.00000 0.00000 -0.00045 -0.00045 -1.91890 D6 1.04080 0.00000 0.00000 -0.00029 -0.00029 1.04051 D7 -3.08859 0.00000 0.00000 0.00097 0.00097 -3.08762 D8 1.04896 0.00000 0.00000 0.00097 0.00097 1.04993 D9 -0.94420 0.00000 0.00000 0.00086 0.00086 -0.94334 D10 -0.90961 0.00000 0.00000 0.00105 0.00105 -0.90857 D11 -3.05525 0.00000 0.00000 0.00104 0.00104 -3.05421 D12 1.23478 0.00000 0.00000 0.00094 0.00094 1.23571 D13 -2.96247 0.00000 0.00000 -0.00009 -0.00009 -2.96256 D14 0.00011 0.00000 0.00000 -0.00008 -0.00008 0.00003 D15 -0.00001 0.00000 0.00000 0.00006 0.00006 0.00006 D16 2.96258 0.00000 0.00000 0.00007 0.00007 2.96265 D17 -2.97147 0.00000 0.00000 -0.00014 -0.00014 -2.97161 D18 0.58459 -0.00001 0.00000 -0.00025 -0.00025 0.58434 D19 -1.04055 0.00000 0.00000 -0.00030 -0.00030 -1.04085 D20 -0.01209 0.00000 0.00000 -0.00013 -0.00013 -0.01222 D21 -2.73922 0.00000 0.00000 -0.00024 -0.00024 -2.73946 D22 1.91883 0.00000 0.00000 -0.00029 -0.00029 1.91854 D23 -2.14214 0.00000 0.00000 -0.00022 -0.00022 -2.14236 D24 1.38514 0.00000 0.00000 -0.00034 -0.00034 1.38480 D25 -1.23625 0.00000 0.00000 0.00096 0.00096 -1.23530 D26 3.05368 0.00000 0.00000 0.00101 0.00101 3.05470 D27 0.90803 0.00000 0.00000 0.00103 0.00103 0.90906 D28 0.94276 0.00000 0.00000 0.00094 0.00094 0.94371 D29 -1.05049 0.00000 0.00000 0.00100 0.00100 -1.04948 D30 3.08705 0.00000 0.00000 0.00102 0.00102 3.08807 D31 -2.15376 0.00000 0.00000 0.00095 0.00095 -2.15281 D32 0.00092 0.00000 0.00000 -0.00118 -0.00118 -0.00026 D33 0.45752 0.00000 0.00000 -0.00094 -0.00094 0.45658 D34 1.78130 0.00000 0.00000 -0.00113 -0.00113 1.78017 D35 -1.78785 0.00000 0.00000 -0.00083 -0.00083 -1.78868 D36 -0.45601 0.00000 0.00000 -0.00096 -0.00096 -0.45697 D37 0.00059 0.00000 0.00000 -0.00072 -0.00072 -0.00013 D38 1.32437 0.00000 0.00000 -0.00091 -0.00091 1.32346 D39 -2.24478 0.00000 0.00000 -0.00061 -0.00061 -2.24539 D40 1.78934 0.00000 0.00000 -0.00097 -0.00097 1.78837 D41 2.24594 0.00000 0.00000 -0.00073 -0.00073 2.24521 D42 -2.71347 -0.00001 0.00000 -0.00092 -0.00092 -2.71439 D43 0.00057 0.00000 0.00000 -0.00062 -0.00062 -0.00005 D44 -1.77962 0.00000 0.00000 -0.00105 -0.00105 -1.78067 D45 -1.32301 0.00000 0.00000 -0.00082 -0.00082 -1.32383 D46 0.00076 0.00000 0.00000 -0.00101 -0.00101 -0.00024 D47 2.71480 0.00000 0.00000 -0.00070 -0.00070 2.71409 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001976 0.001800 NO RMS Displacement 0.000520 0.001200 YES Predicted change in Energy=-2.980776D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528882 1.366085 0.498836 2 1 0 -0.521318 2.442193 0.387083 3 1 0 -0.190723 1.032184 1.474837 4 6 0 -1.324093 0.574682 -0.304307 5 1 0 -1.949014 1.028687 -1.072902 6 6 0 -1.183062 -0.829349 -0.298601 7 1 0 -1.704533 -1.404745 -1.063038 8 6 0 -0.246994 -1.440279 0.510289 9 1 0 -0.025468 -2.494259 0.407272 10 1 0 0.017071 -1.037933 1.483347 11 6 0 1.517892 -0.543350 -0.232848 12 1 0 1.422312 -1.111580 -1.150230 13 1 0 2.088286 -1.041979 0.540767 14 6 0 1.379924 0.831485 -0.238238 15 1 0 1.839072 1.439474 0.531156 16 1 0 1.174105 1.362253 -1.159936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081921 0.000000 3 H 1.085550 1.811250 0.000000 4 C 1.379753 2.147106 2.158516 0.000000 5 H 2.144987 2.483519 3.095573 1.089672 0.000000 6 C 2.425652 3.407500 2.755926 1.411108 2.153723 7 H 3.391033 4.278058 3.830281 2.153727 2.445703 8 C 2.820509 3.894101 2.654542 2.425650 3.391042 9 H 3.894107 4.961333 3.688198 3.407517 4.278095 10 H 2.654549 3.688215 2.080537 2.755894 3.830250 11 C 2.893196 3.668263 2.884070 3.054829 3.898259 12 H 3.558848 4.332474 3.753476 3.331937 3.994066 13 H 3.556698 4.355813 3.220019 3.869377 4.815742 14 C 2.114856 2.569071 2.332774 2.716988 3.437641 15 H 2.369311 2.568587 2.275189 3.384003 4.134167 16 H 2.377331 2.536532 2.985587 2.755606 3.142087 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379770 2.145004 0.000000 9 H 2.147139 2.483569 1.081924 0.000000 10 H 2.158510 3.095569 1.085566 1.811252 0.000000 11 C 2.716850 3.437331 2.114606 2.568611 2.332896 12 H 2.755522 3.141768 2.377383 2.536470 2.985943 13 H 3.384002 4.133917 2.369199 2.568053 2.275611 14 C 3.054654 3.898063 2.892761 3.667749 2.883738 15 H 3.869024 4.815410 3.555992 4.355010 3.219301 16 H 3.331855 3.994023 3.558562 4.332182 3.753207 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082802 1.818746 0.000000 14 C 1.381751 2.146865 2.149068 0.000000 15 H 2.149057 3.083606 2.493954 1.082790 0.000000 16 H 2.146859 2.486272 3.083577 1.083330 1.818774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381531 -1.409887 0.509622 2 1 0 0.269277 -2.480440 0.400680 3 1 0 0.065469 -1.040387 1.480186 4 6 0 1.261174 -0.703958 -0.285117 5 1 0 1.848065 -1.220428 -1.044197 6 6 0 1.259280 0.707149 -0.285051 7 1 0 1.844734 1.225272 -1.044108 8 6 0 0.377748 1.410620 0.509804 9 1 0 0.262621 2.480889 0.401042 10 1 0 0.062819 1.040148 1.480384 11 6 0 -1.457334 0.689145 -0.254072 12 1 0 -1.294402 1.241526 -1.171645 13 1 0 -1.985631 1.244665 0.510625 14 6 0 -1.455611 -0.692605 -0.253941 15 1 0 -1.982331 -1.249288 0.510980 16 1 0 -1.291351 -1.244744 -1.171418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991648 3.8661769 2.4556474 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469298397 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000039 0.000004 -0.000832 Ang= -0.10 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) = 0.112860185284 A.U. after 10 cycles NFock= 9 Conv=0.76D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001140 0.000000183 0.000003999 2 1 0.000004353 -0.000000823 0.000000036 3 1 -0.000000187 -0.000000093 0.000003096 4 6 -0.000002484 -0.000005716 -0.000006435 5 1 0.000000480 -0.000000325 -0.000000913 6 6 -0.000002738 0.000001392 -0.000001759 7 1 -0.000000499 -0.000000050 0.000000288 8 6 0.000006072 -0.000005258 0.000001059 9 1 -0.000004092 -0.000001275 0.000000921 10 1 0.000003256 0.000000033 -0.000003758 11 6 -0.000005329 -0.000004939 0.000006532 12 1 -0.000002993 0.000000004 0.000000073 13 1 -0.000002637 0.000002018 0.000002180 14 6 0.000006240 0.000012277 -0.000007564 15 1 0.000002225 0.000000963 0.000000670 16 1 -0.000002807 0.000001609 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012277 RMS 0.000003642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009236 RMS 0.000002105 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.08922 0.00142 0.00534 0.00650 0.00823 Eigenvalues --- 0.01255 0.01333 0.01530 0.01605 0.01858 Eigenvalues --- 0.02087 0.02327 0.02592 0.02771 0.03063 Eigenvalues --- 0.03412 0.03962 0.04291 0.04803 0.05402 Eigenvalues --- 0.05827 0.06215 0.06562 0.07982 0.09309 Eigenvalues --- 0.10747 0.10980 0.12107 0.21786 0.22698 Eigenvalues --- 0.24996 0.26106 0.26434 0.27079 0.27234 Eigenvalues --- 0.27334 0.27682 0.27936 0.40082 0.60940 Eigenvalues --- 0.62389 0.68740 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.56780 0.49801 0.22589 0.20076 -0.18550 A17 D21 D47 R7 D42 1 0.16800 -0.16406 0.14969 0.14247 -0.14156 RFO step: Lambda0=1.334000202D-10 Lambda=-1.30952573D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012767 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R3 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R4 3.99650 0.00000 0.00000 -0.00026 -0.00026 3.99624 R5 4.40830 0.00000 0.00000 0.00013 0.00013 4.40844 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60737 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R12 3.99603 0.00000 0.00000 0.00025 0.00025 3.99628 R13 4.40853 0.00000 0.00000 -0.00018 -0.00018 4.40835 R14 4.30028 0.00000 0.00000 -0.00040 -0.00040 4.29988 R15 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A2 2.11111 0.00000 0.00000 0.00001 0.00001 2.11112 A3 1.78147 0.00000 0.00000 -0.00020 -0.00020 1.78127 A4 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A5 1.74399 0.00000 0.00000 0.00005 0.00005 1.74404 A6 2.09685 0.00000 0.00000 0.00000 0.00000 2.09685 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10685 A8 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 1.74405 0.00000 0.00000 -0.00006 -0.00006 1.74399 A15 1.97861 0.00000 0.00000 0.00000 0.00000 1.97861 A16 1.78120 0.00000 0.00000 0.00020 0.00020 1.78140 A17 1.41968 0.00000 0.00000 0.00024 0.00024 1.41992 A18 1.57228 0.00000 0.00000 -0.00018 -0.00018 1.57210 A19 1.56405 0.00000 0.00000 -0.00006 -0.00006 1.56398 A20 1.91779 0.00000 0.00000 0.00015 0.00015 1.91794 A21 2.04317 0.00000 0.00000 -0.00017 -0.00017 2.04300 A22 1.72094 0.00000 0.00000 0.00018 0.00018 1.72111 A23 1.99319 0.00000 0.00000 0.00005 0.00005 1.99324 A24 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A25 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A26 1.91801 -0.00001 0.00000 -0.00015 -0.00015 1.91786 A27 1.56394 0.00000 0.00000 0.00012 0.00012 1.56406 A28 1.57199 0.00000 0.00000 0.00009 0.00009 1.57208 A29 1.72133 0.00000 0.00000 -0.00018 -0.00018 1.72116 A30 1.28220 0.00000 0.00000 0.00016 0.00016 1.28236 A31 2.04285 0.00000 0.00000 0.00009 0.00009 2.04294 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10572 0.00000 0.00000 0.00003 0.00003 2.10575 A34 1.99326 0.00000 0.00000 -0.00003 -0.00003 1.99323 D1 0.01214 0.00000 0.00000 0.00003 0.00003 0.01217 D2 2.97155 0.00000 0.00000 0.00002 0.00002 2.97156 D3 2.73954 0.00000 0.00000 -0.00003 -0.00003 2.73951 D4 -0.58424 0.00000 0.00000 -0.00004 -0.00004 -0.58428 D5 -1.91890 0.00000 0.00000 0.00023 0.00023 -1.91867 D6 1.04051 0.00000 0.00000 0.00022 0.00022 1.04073 D7 -3.08762 0.00000 0.00000 -0.00009 -0.00009 -3.08771 D8 1.04993 0.00000 0.00000 -0.00009 -0.00009 1.04984 D9 -0.94334 0.00000 0.00000 -0.00006 -0.00006 -0.94340 D10 -0.90857 0.00000 0.00000 -0.00013 -0.00013 -0.90870 D11 -3.05421 0.00000 0.00000 -0.00013 -0.00013 -3.05433 D12 1.23571 0.00000 0.00000 -0.00010 -0.00010 1.23562 D13 -2.96256 0.00000 0.00000 -0.00012 -0.00012 -2.96268 D14 0.00003 0.00000 0.00000 -0.00010 -0.00010 -0.00007 D15 0.00006 0.00000 0.00000 -0.00014 -0.00014 -0.00008 D16 2.96265 0.00000 0.00000 -0.00012 -0.00012 2.96253 D17 -2.97161 0.00000 0.00000 0.00001 0.00001 -2.97160 D18 0.58434 0.00000 0.00000 -0.00008 -0.00008 0.58426 D19 -1.04085 0.00000 0.00000 0.00021 0.00021 -1.04064 D20 -0.01222 0.00000 0.00000 0.00002 0.00002 -0.01220 D21 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73953 D22 1.91854 0.00000 0.00000 0.00022 0.00022 1.91876 D23 -2.14236 0.00000 0.00000 0.00023 0.00023 -2.14213 D24 1.38480 0.00000 0.00000 0.00015 0.00015 1.38494 D25 -1.23530 0.00000 0.00000 -0.00009 -0.00009 -1.23538 D26 3.05470 0.00000 0.00000 -0.00014 -0.00014 3.05456 D27 0.90906 0.00000 0.00000 -0.00012 -0.00012 0.90894 D28 0.94371 0.00000 0.00000 -0.00005 -0.00005 0.94366 D29 -1.04948 0.00000 0.00000 -0.00010 -0.00010 -1.04958 D30 3.08807 0.00000 0.00000 -0.00009 -0.00009 3.08798 D31 -2.15281 0.00000 0.00000 -0.00010 -0.00010 -2.15292 D32 -0.00026 0.00000 0.00000 0.00011 0.00011 -0.00015 D33 0.45658 0.00000 0.00000 0.00007 0.00007 0.45665 D34 1.78017 0.00000 0.00000 0.00015 0.00015 1.78032 D35 -1.78868 0.00000 0.00000 0.00009 0.00009 -1.78859 D36 -0.45697 0.00000 0.00000 0.00006 0.00006 -0.45691 D37 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D38 1.32346 0.00000 0.00000 0.00011 0.00011 1.32356 D39 -2.24539 0.00000 0.00000 0.00004 0.00004 -2.24535 D40 1.78837 0.00000 0.00000 -0.00001 -0.00001 1.78836 D41 2.24521 0.00000 0.00000 -0.00005 -0.00005 2.24516 D42 -2.71439 0.00000 0.00000 0.00003 0.00003 -2.71436 D43 -0.00005 0.00000 0.00000 -0.00003 -0.00003 -0.00008 D44 -1.78067 0.00000 0.00000 0.00010 0.00010 -1.78057 D45 -1.32383 0.00000 0.00000 0.00006 0.00006 -1.32377 D46 -0.00024 0.00000 0.00000 0.00014 0.00014 -0.00010 D47 2.71409 0.00000 0.00000 0.00008 0.00008 2.71417 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000374 0.001800 YES RMS Displacement 0.000128 0.001200 YES Predicted change in Energy=-6.480925D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1146 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2756 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9577 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0705 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7665 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9231 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1407 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7139 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.342 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7125 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1412 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9592 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7632 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9268 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.366 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0552 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3419 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0848 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.6132 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8812 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0649 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6023 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2015 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6493 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9026 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.894 -DE/DX = 0.0 ! ! A27 A(1,14,15) 89.607 -DE/DX = 0.0 ! ! A28 A(1,14,16) 90.0686 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6251 -DE/DX = 0.0 ! ! A30 A(3,14,15) 73.4646 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0467 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9025 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.649 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2055 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6953 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2571 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.964 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4743 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9448 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6169 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9075 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 60.1564 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.0492 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0571 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -174.9932 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 70.8012 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7424 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0018 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0033 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7475 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2605 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.4801 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6361 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7003 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.9597 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9241 -DE/DX = 0.0 ! ! D23 D(6,8,10,13) -122.7482 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) 79.343 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -70.7773 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 175.0212 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0853 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) 54.0705 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) -60.131 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.9331 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) -123.3472 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0149 -DE/DX = 0.0 ! ! D33 D(8,11,14,3) 26.1601 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 101.9961 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.4838 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1825 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) -0.0075 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 75.8284 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -128.6515 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.466 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) 128.641 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5231 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.003 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.0249 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) -75.8499 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.014 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.528882 1.366085 0.498836 2 1 0 -0.521318 2.442193 0.387083 3 1 0 -0.190723 1.032184 1.474837 4 6 0 -1.324093 0.574682 -0.304307 5 1 0 -1.949014 1.028687 -1.072902 6 6 0 -1.183062 -0.829349 -0.298601 7 1 0 -1.704533 -1.404745 -1.063038 8 6 0 -0.246994 -1.440279 0.510289 9 1 0 -0.025468 -2.494259 0.407272 10 1 0 0.017071 -1.037933 1.483347 11 6 0 1.517892 -0.543350 -0.232848 12 1 0 1.422312 -1.111580 -1.150230 13 1 0 2.088286 -1.041979 0.540767 14 6 0 1.379924 0.831485 -0.238238 15 1 0 1.839072 1.439474 0.531156 16 1 0 1.174105 1.362253 -1.159936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081921 0.000000 3 H 1.085550 1.811250 0.000000 4 C 1.379753 2.147106 2.158516 0.000000 5 H 2.144987 2.483519 3.095573 1.089672 0.000000 6 C 2.425652 3.407500 2.755926 1.411108 2.153723 7 H 3.391033 4.278058 3.830281 2.153727 2.445703 8 C 2.820509 3.894101 2.654542 2.425650 3.391042 9 H 3.894107 4.961333 3.688198 3.407517 4.278095 10 H 2.654549 3.688215 2.080537 2.755894 3.830250 11 C 2.893196 3.668263 2.884070 3.054829 3.898259 12 H 3.558848 4.332474 3.753476 3.331937 3.994066 13 H 3.556698 4.355813 3.220019 3.869377 4.815742 14 C 2.114856 2.569071 2.332774 2.716988 3.437641 15 H 2.369311 2.568587 2.275189 3.384003 4.134167 16 H 2.377331 2.536532 2.985587 2.755606 3.142087 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379770 2.145004 0.000000 9 H 2.147139 2.483569 1.081924 0.000000 10 H 2.158510 3.095569 1.085566 1.811252 0.000000 11 C 2.716850 3.437331 2.114606 2.568611 2.332896 12 H 2.755522 3.141768 2.377383 2.536470 2.985943 13 H 3.384002 4.133917 2.369199 2.568053 2.275611 14 C 3.054654 3.898063 2.892761 3.667749 2.883738 15 H 3.869024 4.815410 3.555992 4.355010 3.219301 16 H 3.331855 3.994023 3.558562 4.332182 3.753207 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082802 1.818746 0.000000 14 C 1.381751 2.146865 2.149068 0.000000 15 H 2.149057 3.083606 2.493954 1.082790 0.000000 16 H 2.146859 2.486272 3.083577 1.083330 1.818774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381531 -1.409887 0.509622 2 1 0 0.269277 -2.480440 0.400680 3 1 0 0.065469 -1.040387 1.480186 4 6 0 1.261174 -0.703958 -0.285117 5 1 0 1.848065 -1.220428 -1.044197 6 6 0 1.259280 0.707149 -0.285051 7 1 0 1.844734 1.225272 -1.044108 8 6 0 0.377748 1.410620 0.509804 9 1 0 0.262621 2.480889 0.401042 10 1 0 0.062819 1.040148 1.480384 11 6 0 -1.457334 0.689145 -0.254072 12 1 0 -1.294402 1.241526 -1.171645 13 1 0 -1.985631 1.244665 0.510625 14 6 0 -1.455611 -0.692605 -0.253941 15 1 0 -1.982331 -1.249288 0.510980 16 1 0 -1.291351 -1.244744 -1.171418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991648 3.8661769 2.4556474 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08951 -0.47056 0.36868 -0.04134 2 1PX 0.04135 -0.11779 -0.05600 -0.05837 -0.16475 3 1PY 0.09852 -0.03997 0.01105 -0.08503 -0.02326 4 1PZ -0.05784 0.03550 0.05755 0.12102 0.05071 5 2 H 1S 0.12144 -0.01639 -0.22680 0.21651 0.00732 6 3 H 1S 0.16152 -0.00782 -0.17525 0.23629 0.03400 7 4 C 1S 0.42077 -0.30413 -0.28774 -0.26962 -0.18319 8 1PX -0.08927 -0.01572 0.08285 -0.14962 -0.01620 9 1PY 0.06839 -0.06937 0.20480 -0.20416 0.12114 10 1PZ 0.05900 -0.01165 -0.06469 0.17737 -0.00868 11 5 H 1S 0.13872 -0.12367 -0.13514 -0.18306 -0.11912 12 6 C 1S 0.42078 -0.30390 0.28795 -0.26962 0.18319 13 1PX -0.08909 -0.01597 -0.08337 -0.15016 0.01586 14 1PY -0.06863 0.06949 0.20452 0.20374 0.12113 15 1PZ 0.05900 -0.01159 0.06471 0.17740 0.00873 16 7 H 1S 0.13872 -0.12357 0.13524 -0.18306 0.11909 17 8 C 1S 0.34938 -0.08913 0.47060 0.36868 0.04133 18 1PX 0.04160 -0.11788 0.05606 -0.05858 0.16481 19 1PY -0.09840 0.03966 0.01120 0.08486 -0.02290 20 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 21 9 H 1S 0.12146 -0.01620 0.22681 0.21652 -0.00739 22 10 H 1S 0.16153 -0.00769 0.17523 0.23629 -0.03393 23 11 C 1S 0.27704 0.50623 0.11914 -0.12800 -0.40900 24 1PX 0.04601 -0.04466 0.03275 0.05728 0.03731 25 1PY -0.06279 -0.14404 0.08526 0.08322 -0.27840 26 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 27 12 H 1S 0.11892 0.19666 0.08198 -0.05942 -0.27196 28 13 H 1S 0.11320 0.21072 0.07924 -0.01904 -0.28971 29 14 C 1S 0.27703 0.50614 -0.11955 -0.12800 0.40900 30 1PX 0.04584 -0.04504 -0.03289 0.05748 -0.03659 31 1PY 0.06292 0.14400 0.08506 -0.08306 -0.27848 32 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00316 33 15 H 1S 0.11320 0.21065 -0.07941 -0.01904 0.28971 34 16 H 1S 0.11892 0.19660 -0.08216 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23982 0.06006 -0.00920 -0.00422 0.02874 2 1PX 0.14974 0.01595 -0.08298 -0.24084 -0.00975 3 1PY 0.11943 -0.34618 -0.09884 -0.04845 -0.04958 4 1PZ -0.25298 -0.15542 0.15885 0.30683 0.14773 5 2 H 1S -0.18745 0.26311 0.05771 0.03522 0.03427 6 3 H 1S -0.24391 -0.14808 0.10467 0.23688 0.10509 7 4 C 1S 0.28060 0.00140 0.02503 -0.01987 -0.01985 8 1PX 0.07069 0.13064 0.20758 0.18610 0.14048 9 1PY -0.16649 -0.29706 0.03832 0.28636 -0.05510 10 1PZ -0.11739 -0.23169 -0.13229 -0.16008 -0.07103 11 5 H 1S 0.25959 0.24395 0.13827 0.04723 0.10234 12 6 C 1S -0.28061 0.00135 0.02508 -0.01991 -0.01970 13 1PX -0.07023 0.12982 0.20771 0.18687 0.14007 14 1PY -0.16677 0.29741 -0.03772 -0.28586 0.05548 15 1PZ 0.11743 -0.23162 -0.13234 -0.16011 -0.07067 16 7 H 1S -0.25964 0.24389 0.13833 0.04720 0.10213 17 8 C 1S 0.23979 0.06014 -0.00925 -0.00422 0.02882 18 1PX -0.15004 0.01502 -0.08324 -0.24094 -0.00975 19 1PY 0.11891 0.34628 0.09860 0.04789 0.04851 20 1PZ 0.25307 -0.15530 0.15880 0.30683 0.14799 21 9 H 1S 0.18738 0.26316 0.05770 0.03531 0.03352 22 10 H 1S 0.24396 -0.14802 0.10460 0.23684 0.10550 23 11 C 1S -0.14379 0.01028 -0.00304 -0.02074 0.02211 24 1PX 0.03194 -0.00571 -0.20027 0.10958 0.11643 25 1PY -0.09364 0.09566 0.04446 0.19093 -0.56123 26 1PZ 0.04980 -0.13625 0.42616 -0.22205 -0.02980 27 12 H 1S -0.12479 0.11907 -0.24207 0.19875 -0.17008 28 13 H 1S -0.07763 -0.02119 0.28216 -0.07455 -0.25518 29 14 C 1S 0.14379 0.01041 -0.00306 -0.02075 0.02205 30 1PX -0.03173 -0.00551 -0.20012 0.11007 0.11501 31 1PY -0.09367 -0.09578 -0.04486 -0.19069 0.56153 32 1PZ -0.04963 -0.13628 0.42620 -0.22202 -0.03000 33 15 H 1S 0.07767 -0.02113 0.28216 -0.07457 -0.25524 34 16 H 1S 0.12468 0.11919 -0.24210 0.19874 -0.17005 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00689 -0.05270 0.00572 -0.01050 2 1PX 0.08684 0.31308 -0.11312 0.07460 -0.10608 3 1PY 0.48477 0.04679 0.01142 -0.32975 0.05689 4 1PZ 0.11776 0.22558 0.29525 -0.03719 0.23676 5 2 H 1S -0.34733 -0.08487 -0.05407 0.26962 -0.06268 6 3 H 1S 0.18676 0.09080 0.20072 -0.15834 0.18456 7 4 C 1S 0.06365 0.02294 0.06562 0.04699 0.02026 8 1PX -0.14268 0.28428 0.25189 0.04196 0.14713 9 1PY 0.00376 -0.18442 -0.02560 0.38711 0.00541 10 1PZ 0.20127 0.27663 -0.20610 0.19835 -0.13762 11 5 H 1S -0.12684 0.05385 0.27282 -0.22234 0.16199 12 6 C 1S -0.06369 0.02324 -0.06554 0.04694 -0.02030 13 1PX 0.14288 0.28498 -0.25048 0.04278 -0.14718 14 1PY 0.00436 0.18529 -0.02521 -0.38702 0.00535 15 1PZ -0.20142 0.27571 0.20730 0.19853 0.13747 16 7 H 1S 0.12705 0.05510 -0.27244 -0.22261 -0.16179 17 8 C 1S -0.05071 -0.00715 0.05266 0.00575 0.01051 18 1PX -0.08815 0.31277 0.11451 0.07390 0.10584 19 1PY 0.48460 -0.04593 0.01140 0.33007 0.05690 20 1PZ -0.11748 0.22695 -0.29421 -0.03751 -0.23673 21 9 H 1S 0.34737 -0.08505 0.05355 0.26975 0.06244 22 10 H 1S -0.18661 0.09173 -0.20023 -0.15863 -0.18443 23 11 C 1S -0.02234 0.01003 0.00112 0.00355 0.00033 24 1PX 0.00044 -0.30359 0.11854 -0.16833 -0.15848 25 1PY -0.00413 0.03376 0.00205 -0.10887 0.00081 26 1PZ -0.04547 -0.18895 -0.27021 -0.04919 0.37582 27 12 H 1S 0.02427 0.09125 0.19998 -0.03139 -0.27946 28 13 H 1S -0.03524 0.02549 -0.20537 -0.00878 0.28240 29 14 C 1S 0.02238 0.01004 -0.00107 0.00359 -0.00034 30 1PX -0.00010 -0.30290 -0.11974 -0.16854 0.15856 31 1PY -0.00294 -0.03455 0.00162 0.10843 0.00112 32 1PZ 0.04545 -0.19011 0.26940 -0.04937 -0.37578 33 15 H 1S 0.03470 0.02451 0.20547 -0.00890 -0.28241 34 16 H 1S -0.02466 0.09212 -0.19956 -0.03125 0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05788 -0.04400 -0.08130 0.01814 -0.04924 2 1PX 0.46852 0.03159 0.48000 0.03070 0.34804 3 1PY -0.15977 -0.03696 -0.14409 0.00633 -0.09775 4 1PZ 0.26408 -0.04461 0.28363 0.02182 0.17987 5 2 H 1S 0.04139 0.00842 0.00709 0.00183 -0.02128 6 3 H 1S -0.00739 -0.09700 0.01195 0.07277 0.01733 7 4 C 1S -0.00043 0.00637 -0.00424 -0.01678 -0.05368 8 1PX 0.20935 0.34014 -0.22867 -0.34385 -0.30368 9 1PY -0.03518 -0.02111 0.04704 0.00888 0.00249 10 1PZ 0.25649 0.29461 -0.20879 -0.29271 -0.29852 11 5 H 1S -0.05379 -0.00624 -0.03356 0.01094 0.00101 12 6 C 1S 0.00054 0.00637 -0.00426 0.01677 0.05368 13 1PX -0.20380 0.34343 -0.22913 0.34341 0.30370 14 1PY -0.03538 0.02256 -0.04766 0.00969 0.00329 15 1PZ -0.25175 0.29864 -0.20927 0.29230 0.29854 16 7 H 1S 0.05368 -0.00706 -0.03355 -0.01102 -0.00100 17 8 C 1S 0.05718 -0.04493 -0.08128 -0.01828 0.04927 18 1PX -0.46746 0.03886 0.47963 -0.02977 -0.34790 19 1PY -0.16037 0.03955 0.14531 0.00652 -0.09869 20 1PZ -0.26468 -0.04041 0.28362 -0.02123 -0.17994 21 9 H 1S -0.04126 0.00902 0.00709 -0.00187 0.02130 22 10 H 1S 0.00585 -0.09709 0.01210 -0.07274 -0.01734 23 11 C 1S -0.02497 0.07533 0.04528 0.07018 -0.05851 24 1PX 0.22173 0.47541 0.21353 0.48726 -0.34844 25 1PY -0.02159 0.10080 0.04237 0.07097 -0.05677 26 1PZ 0.11039 0.18494 0.09065 0.19709 -0.14650 27 12 H 1S -0.07546 0.02407 0.04276 -0.03123 0.00194 28 13 H 1S -0.05212 0.01052 0.04861 -0.04303 -0.00079 29 14 C 1S 0.02614 0.07491 0.04544 -0.07006 0.05846 30 1PX -0.21419 0.47919 0.21470 -0.48708 0.34851 31 1PY -0.02381 -0.09921 -0.04193 0.06962 -0.05586 32 1PZ -0.10748 0.18659 0.09104 -0.19688 0.14641 33 15 H 1S 0.05226 0.00966 0.04849 0.04308 0.00079 34 16 H 1S 0.07587 0.02293 0.04272 0.03133 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14399 -0.02926 -0.01864 0.14538 2 1PX 0.12971 -0.22008 -0.00110 -0.00914 0.10887 3 1PY 0.22606 -0.08960 0.00188 -0.03997 0.40414 4 1PZ -0.02697 0.31186 -0.00554 -0.01830 0.07986 5 2 H 1S 0.24691 0.04552 0.02656 -0.02824 0.29823 6 3 H 1S -0.07520 -0.20586 0.01961 0.03860 -0.28599 7 4 C 1S 0.14343 0.07208 -0.00621 0.02409 -0.24204 8 1PX 0.05635 -0.29659 0.00664 -0.00115 0.07212 9 1PY 0.56930 -0.06272 -0.03703 -0.01719 0.15084 10 1PZ -0.04731 0.29517 0.00637 0.00458 -0.06971 11 5 H 1S 0.11079 0.31076 -0.01450 -0.02075 0.16612 12 6 C 1S -0.14340 0.07218 0.00627 0.02407 -0.24194 13 1PX -0.05794 -0.29677 -0.00659 -0.00119 0.07247 14 1PY 0.56916 0.06180 -0.03701 0.01726 -0.15056 15 1PZ 0.04743 0.29521 -0.00631 0.00459 -0.06971 16 7 H 1S -0.11074 0.31075 0.01450 -0.02077 0.16606 17 8 C 1S -0.03957 -0.14402 0.02915 -0.01868 0.14533 18 1PX -0.13037 -0.22032 0.00104 -0.00925 0.10990 19 1PY 0.22576 0.08892 0.00199 0.03995 -0.40387 20 1PZ 0.02706 0.31196 0.00549 -0.01829 0.07994 21 9 H 1S -0.24692 0.04561 -0.02660 -0.02822 0.29827 22 10 H 1S 0.07518 -0.20592 -0.01947 0.03862 -0.28609 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02481 0.01614 24 1PX -0.00027 0.01143 -0.06885 0.17230 0.00049 25 1PY 0.02359 0.00185 0.62739 -0.02149 0.01626 26 1PZ -0.00048 -0.00453 -0.02633 -0.39933 -0.04770 27 12 H 1S -0.00328 -0.00745 -0.16689 -0.36568 -0.06331 28 13 H 1S -0.00909 0.00538 -0.16524 0.41256 0.02799 29 14 C 1S 0.01088 0.00309 0.20515 -0.02503 0.01626 30 1PX 0.00020 0.01141 0.06747 0.17202 0.00048 31 1PY 0.02358 -0.00187 0.62759 0.02112 -0.01614 32 1PZ 0.00050 -0.00453 0.02574 -0.39930 -0.04766 33 15 H 1S 0.00906 0.00536 0.16570 0.41227 0.02793 34 16 H 1S 0.00329 -0.00748 0.16646 -0.36580 -0.06332 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21329 0.16674 0.39967 -0.00836 0.18665 2 1PX 0.23195 -0.01945 -0.04565 -0.01071 -0.05047 3 1PY 0.03903 0.11583 -0.14259 0.01539 -0.36978 4 1PZ -0.34146 0.15107 0.14481 -0.01125 -0.00764 5 2 H 1S -0.14852 0.00152 -0.38430 0.00020 -0.43423 6 3 H 1S 0.20155 -0.31398 -0.32128 -0.00297 -0.02487 7 4 C 1S -0.35215 -0.34033 -0.00648 -0.07385 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0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98515 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07113 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02287 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00961 9 1PY 0.99300 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00950 14 1PY 0.99316 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98515 19 1PY 1.08814 20 1PZ 1.07113 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02287 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02282 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153944 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862549 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.862554 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268482 2 H 0.134663 3 H 0.149210 4 C -0.153865 5 H 0.137499 6 C -0.153944 7 H 0.137506 8 C -0.268397 9 H 0.134656 10 H 0.149201 11 C -0.280327 12 H 0.143852 13 H 0.137451 14 C -0.280326 15 H 0.137446 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 4 C -0.016366 6 C -0.016437 8 C 0.015460 11 C 0.000976 14 C 0.000977 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469298397D+02 E-N=-2.461438399497D+02 KE=-2.102707270844D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926218 -0.941261 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530475 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462291 -0.453823 13 O -0.461047 -0.480586 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193659 -0.188135 23 V 0.209700 -0.151704 24 V 0.210097 -0.237066 25 V 0.216294 -0.211594 26 V 0.218229 -0.178887 27 V 0.224918 -0.243708 28 V 0.229014 -0.244549 29 V 0.234957 -0.245856 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201746 33 V 0.244616 -0.228606 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707270844D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10|TK1414|24-Nov-2016|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity gfprint integra l=grid=ultrafine pop=full||Title Card Required||0,1|C,-0.5288819377,1. 3660850561,0.498835904|H,-0.5213178017,2.4421925471,0.3870832244|H,-0. 190722927,1.032183977,1.4748369143|C,-1.3240933076,0.5746818885,-0.304 3069352|H,-1.9490135743,1.0286874935,-1.072901505|C,-1.1830624505,-0.8 293493058,-0.2986009786|H,-1.7045329922,-1.404744917,-1.0630383616|C,- 0.2469936791,-1.440279387,0.5102893857|H,-0.0254684424,-2.4942591227,0 .4072724013|H,0.0170708147,-1.0379326017,1.4833471924|C,1.5178920445,- 0.5433496657,-0.2328478531|H,1.422311675,-1.1115803815,-1.1502302764|H ,2.088286191,-1.0419790944,0.5407666877|C,1.3799238775,0.8314851262,-0 .2382379077|H,1.8390716583,1.4394736925,0.5311562442|H,1.1741048517,1. 3622526949,-1.1599361364||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128 602|RMSD=7.606e-009|RMSF=3.642e-006|Dipole=0.207362,0.0209804,0.060808 2|PG=C01 [X(C6H10)]||@ WE ARE REACHING THE STAGE WHERE THE PROBLEMS WE MUST SOLVE ARE GOING TO BECOME INSOLUBLE WITHOUT COMPUTERS. I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:40:57 2016. 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.5288819377,1.3660850561,0.498835904 H,0,-0.5213178017,2.4421925471,0.3870832244 H,0,-0.190722927,1.032183977,1.4748369143 C,0,-1.3240933076,0.5746818885,-0.3043069352 H,0,-1.9490135743,1.0286874935,-1.072901505 C,0,-1.1830624505,-0.8293493058,-0.2986009786 H,0,-1.7045329922,-1.404744917,-1.0630383616 C,0,-0.2469936791,-1.440279387,0.5102893857 H,0,-0.0254684424,-2.4942591227,0.4072724013 H,0,0.0170708147,-1.0379326017,1.4833471924 C,0,1.5178920445,-0.5433496657,-0.2328478531 H,0,1.422311675,-1.1115803815,-1.1502302764 H,0,2.088286191,-1.0419790944,0.5407666877 C,0,1.3799238775,0.8314851262,-0.2382379077 H,0,1.8390716583,1.4394736925,0.5311562442 H,0,1.1741048517,1.3622526949,-1.1599361364 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0856 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1149 calculate D2E/DX2 analytically ! ! R5 R(3,14) 2.3328 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1146 calculate D2E/DX2 analytically ! ! R13 R(10,11) 2.3329 calculate D2E/DX2 analytically ! ! R14 R(10,13) 2.2756 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0828 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0833 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3673 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.9577 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 102.0705 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 121.7665 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9231 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1407 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7139 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3414 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.342 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7125 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1412 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 120.9592 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.7632 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9268 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.366 calculate D2E/DX2 analytically ! ! A16 A(9,8,11) 102.0552 calculate D2E/DX2 analytically ! ! A17 A(8,10,13) 81.3419 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 90.0848 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 89.6132 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8812 calculate D2E/DX2 analytically ! ! A21 A(10,11,12) 117.0649 calculate D2E/DX2 analytically ! ! A22 A(10,11,14) 98.6023 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2015 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6493 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.9026 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.894 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 89.607 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 90.0686 calculate D2E/DX2 analytically ! ! A29 A(3,14,11) 98.6251 calculate D2E/DX2 analytically ! ! A30 A(3,14,15) 73.4646 calculate D2E/DX2 analytically ! ! A31 A(3,14,16) 117.0467 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.9025 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.649 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2055 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 0.6953 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 170.2571 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 156.964 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -33.4743 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) -109.9448 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) 59.6169 calculate D2E/DX2 analytically ! ! D7 D(2,1,14,11) -176.9075 calculate D2E/DX2 analytically ! ! D8 D(2,1,14,15) 60.1564 calculate D2E/DX2 analytically ! ! D9 D(2,1,14,16) -54.0492 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) -52.0571 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -174.9932 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 70.8012 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) -169.7424 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0018 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0033 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) 169.7475 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -170.2605 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 33.4801 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) -59.6361 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) -0.7003 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) -156.9597 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) 109.9241 calculate D2E/DX2 analytically ! ! D23 D(6,8,10,13) -122.7482 calculate D2E/DX2 analytically ! ! D24 D(9,8,10,13) 79.343 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -70.7773 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 175.0212 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) 52.0853 calculate D2E/DX2 analytically ! ! D28 D(9,8,11,12) 54.0705 calculate D2E/DX2 analytically ! ! D29 D(9,8,11,13) -60.131 calculate D2E/DX2 analytically ! ! D30 D(9,8,11,14) 176.9331 calculate D2E/DX2 analytically ! ! D31 D(8,10,11,13) -123.3472 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.0149 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,3) 26.1601 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 101.9961 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -102.4838 calculate D2E/DX2 analytically ! ! D36 D(10,11,14,1) -26.1825 calculate D2E/DX2 analytically ! ! D37 D(10,11,14,3) -0.0075 calculate D2E/DX2 analytically ! ! D38 D(10,11,14,15) 75.8284 calculate D2E/DX2 analytically ! ! D39 D(10,11,14,16) -128.6515 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 102.466 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,3) 128.641 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5231 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.003 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.0249 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,3) -75.8499 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.014 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5061 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 -0.528882 1.366085 0.498836 2 1 0 -0.521318 2.442193 0.387083 3 1 0 -0.190723 1.032184 1.474837 4 6 0 -1.324093 0.574682 -0.304307 5 1 0 -1.949014 1.028687 -1.072902 6 6 0 -1.183062 -0.829349 -0.298601 7 1 0 -1.704533 -1.404745 -1.063038 8 6 0 -0.246994 -1.440279 0.510289 9 1 0 -0.025468 -2.494259 0.407272 10 1 0 0.017071 -1.037933 1.483347 11 6 0 1.517892 -0.543350 -0.232848 12 1 0 1.422312 -1.111580 -1.150230 13 1 0 2.088286 -1.041979 0.540767 14 6 0 1.379924 0.831485 -0.238238 15 1 0 1.839072 1.439474 0.531156 16 1 0 1.174105 1.362253 -1.159936 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081921 0.000000 3 H 1.085550 1.811250 0.000000 4 C 1.379753 2.147106 2.158516 0.000000 5 H 2.144987 2.483519 3.095573 1.089672 0.000000 6 C 2.425652 3.407500 2.755926 1.411108 2.153723 7 H 3.391033 4.278058 3.830281 2.153727 2.445703 8 C 2.820509 3.894101 2.654542 2.425650 3.391042 9 H 3.894107 4.961333 3.688198 3.407517 4.278095 10 H 2.654549 3.688215 2.080537 2.755894 3.830250 11 C 2.893196 3.668263 2.884070 3.054829 3.898259 12 H 3.558848 4.332474 3.753476 3.331937 3.994066 13 H 3.556698 4.355813 3.220019 3.869377 4.815742 14 C 2.114856 2.569071 2.332774 2.716988 3.437641 15 H 2.369311 2.568587 2.275189 3.384003 4.134167 16 H 2.377331 2.536532 2.985587 2.755606 3.142087 6 7 8 9 10 6 C 0.000000 7 H 1.089668 0.000000 8 C 1.379770 2.145004 0.000000 9 H 2.147139 2.483569 1.081924 0.000000 10 H 2.158510 3.095569 1.085566 1.811252 0.000000 11 C 2.716850 3.437331 2.114606 2.568611 2.332896 12 H 2.755522 3.141768 2.377383 2.536470 2.985943 13 H 3.384002 4.133917 2.369199 2.568053 2.275611 14 C 3.054654 3.898063 2.892761 3.667749 2.883738 15 H 3.869024 4.815410 3.555992 4.355010 3.219301 16 H 3.331855 3.994023 3.558562 4.332182 3.753207 11 12 13 14 15 11 C 0.000000 12 H 1.083334 0.000000 13 H 1.082802 1.818746 0.000000 14 C 1.381751 2.146865 2.149068 0.000000 15 H 2.149057 3.083606 2.493954 1.082790 0.000000 16 H 2.146859 2.486272 3.083577 1.083330 1.818774 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.381531 -1.409887 0.509622 2 1 0 0.269277 -2.480440 0.400680 3 1 0 0.065469 -1.040387 1.480186 4 6 0 1.261174 -0.703958 -0.285117 5 1 0 1.848065 -1.220428 -1.044197 6 6 0 1.259280 0.707149 -0.285051 7 1 0 1.844734 1.225272 -1.044108 8 6 0 0.377748 1.410620 0.509804 9 1 0 0.262621 2.480889 0.401042 10 1 0 0.062819 1.040148 1.480384 11 6 0 -1.457334 0.689145 -0.254072 12 1 0 -1.294402 1.241526 -1.171645 13 1 0 -1.985631 1.244665 0.510625 14 6 0 -1.455611 -0.692605 -0.253941 15 1 0 -1.982331 -1.249288 0.510980 16 1 0 -1.291351 -1.244744 -1.171418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991648 3.8661769 2.4556474 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 0.720988757325 -2.664300248589 0.963046417386 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 0.508860270144 -4.687352349203 0.757174772918 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 0.123719273452 -1.966046040961 2.797146305723 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 2.383272965214 -1.330287630910 -0.538793734595 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 3.492336109320 -2.306275095380 -1.973245837431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 2.379694755149 1.336317674466 -0.538667768349 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 16 - 16 3.486042263394 2.315428781045 -1.973078402007 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 C8 Shell 8 SP 6 bf 17 - 20 0.713840946191 2.665685364117 0.963389854111 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 H9 Shell 9 S 6 bf 21 - 21 0.496281916227 4.688200600932 0.757858704295 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 0.118710919401 1.965595484143 2.797519571028 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 -2.753961358762 1.302295404995 -0.480125588228 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -2.446065327726 2.346144808048 -2.214087516902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -3.752298873635 2.352075165555 0.964940585368 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 -2.750706776726 -1.308832945431 -0.479879455451 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.746061901436 -2.360811322685 0.965612859670 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -2.440300379488 -2.352225743381 -2.213659391906 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 144.0469298397 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: "\\icnas4.cc.ic.ac.uk\tk1414\3rd Year Labs\CompLabs\Ex 1\TS_MOs.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) = 0.112860185284 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.41D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.16D-08 Max=3.60D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.98D-09 Max=9.91D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21010 0.21629 0.21823 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92622 -0.80596 -0.75184 1 1 C 1S 0.34934 -0.08951 -0.47056 0.36868 -0.04134 2 1PX 0.04135 -0.11779 -0.05600 -0.05837 -0.16475 3 1PY 0.09852 -0.03997 0.01105 -0.08503 -0.02326 4 1PZ -0.05784 0.03550 0.05755 0.12102 0.05071 5 2 H 1S 0.12144 -0.01639 -0.22680 0.21651 0.00732 6 3 H 1S 0.16152 -0.00782 -0.17525 0.23629 0.03400 7 4 C 1S 0.42077 -0.30413 -0.28774 -0.26962 -0.18319 8 1PX -0.08927 -0.01572 0.08285 -0.14962 -0.01620 9 1PY 0.06839 -0.06937 0.20480 -0.20416 0.12114 10 1PZ 0.05900 -0.01165 -0.06469 0.17737 -0.00868 11 5 H 1S 0.13872 -0.12367 -0.13514 -0.18306 -0.11912 12 6 C 1S 0.42078 -0.30390 0.28795 -0.26962 0.18319 13 1PX -0.08909 -0.01597 -0.08337 -0.15016 0.01586 14 1PY -0.06863 0.06949 0.20452 0.20374 0.12113 15 1PZ 0.05900 -0.01159 0.06471 0.17740 0.00873 16 7 H 1S 0.13872 -0.12357 0.13524 -0.18306 0.11909 17 8 C 1S 0.34938 -0.08913 0.47060 0.36868 0.04133 18 1PX 0.04160 -0.11788 0.05606 -0.05858 0.16481 19 1PY -0.09840 0.03966 0.01120 0.08486 -0.02290 20 1PZ -0.05786 0.03544 -0.05758 0.12104 -0.05065 21 9 H 1S 0.12146 -0.01620 0.22681 0.21652 -0.00739 22 10 H 1S 0.16153 -0.00769 0.17523 0.23629 -0.03393 23 11 C 1S 0.27704 0.50623 0.11914 -0.12800 -0.40900 24 1PX 0.04601 -0.04466 0.03275 0.05728 0.03731 25 1PY -0.06279 -0.14404 0.08526 0.08322 -0.27840 26 1PZ 0.01257 -0.00508 0.01093 0.06220 0.00323 27 12 H 1S 0.11892 0.19666 0.08198 -0.05942 -0.27196 28 13 H 1S 0.11320 0.21072 0.07924 -0.01904 -0.28971 29 14 C 1S 0.27703 0.50614 -0.11955 -0.12800 0.40900 30 1PX 0.04584 -0.04504 -0.03289 0.05748 -0.03659 31 1PY 0.06292 0.14400 0.08506 -0.08306 -0.27848 32 1PZ 0.01255 -0.00512 -0.01092 0.06220 -0.00316 33 15 H 1S 0.11320 0.21065 -0.07941 -0.01904 0.28971 34 16 H 1S 0.11892 0.19660 -0.08216 -0.05941 0.27195 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S -0.23982 0.06006 -0.00920 -0.00422 0.02874 2 1PX 0.14974 0.01595 -0.08298 -0.24084 -0.00975 3 1PY 0.11943 -0.34618 -0.09884 -0.04845 -0.04958 4 1PZ -0.25298 -0.15542 0.15885 0.30683 0.14773 5 2 H 1S -0.18745 0.26311 0.05771 0.03522 0.03427 6 3 H 1S -0.24391 -0.14808 0.10467 0.23688 0.10509 7 4 C 1S 0.28060 0.00140 0.02503 -0.01987 -0.01985 8 1PX 0.07069 0.13064 0.20758 0.18610 0.14048 9 1PY -0.16649 -0.29706 0.03832 0.28636 -0.05510 10 1PZ -0.11739 -0.23169 -0.13229 -0.16008 -0.07103 11 5 H 1S 0.25959 0.24395 0.13827 0.04723 0.10234 12 6 C 1S -0.28061 0.00135 0.02508 -0.01991 -0.01970 13 1PX -0.07023 0.12982 0.20771 0.18687 0.14007 14 1PY -0.16677 0.29741 -0.03772 -0.28586 0.05548 15 1PZ 0.11743 -0.23162 -0.13234 -0.16011 -0.07067 16 7 H 1S -0.25964 0.24389 0.13833 0.04720 0.10213 17 8 C 1S 0.23979 0.06014 -0.00925 -0.00422 0.02882 18 1PX -0.15004 0.01502 -0.08324 -0.24094 -0.00975 19 1PY 0.11891 0.34628 0.09860 0.04789 0.04851 20 1PZ 0.25307 -0.15530 0.15880 0.30683 0.14799 21 9 H 1S 0.18738 0.26316 0.05770 0.03531 0.03352 22 10 H 1S 0.24396 -0.14802 0.10460 0.23684 0.10550 23 11 C 1S -0.14379 0.01028 -0.00304 -0.02074 0.02211 24 1PX 0.03194 -0.00571 -0.20027 0.10958 0.11643 25 1PY -0.09364 0.09566 0.04446 0.19093 -0.56123 26 1PZ 0.04980 -0.13625 0.42616 -0.22205 -0.02980 27 12 H 1S -0.12479 0.11907 -0.24207 0.19875 -0.17008 28 13 H 1S -0.07763 -0.02119 0.28216 -0.07455 -0.25518 29 14 C 1S 0.14379 0.01041 -0.00306 -0.02075 0.02205 30 1PX -0.03173 -0.00551 -0.20012 0.11007 0.11501 31 1PY -0.09367 -0.09578 -0.04486 -0.19069 0.56153 32 1PZ -0.04963 -0.13628 0.42620 -0.22202 -0.03000 33 15 H 1S 0.07767 -0.02113 0.28216 -0.07457 -0.25524 34 16 H 1S 0.12468 0.11919 -0.24210 0.19874 -0.17005 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46229 -0.46105 -0.44022 -0.42925 1 1 C 1S 0.05076 -0.00689 -0.05270 0.00572 -0.01050 2 1PX 0.08684 0.31308 -0.11312 0.07460 -0.10608 3 1PY 0.48477 0.04679 0.01142 -0.32975 0.05689 4 1PZ 0.11776 0.22558 0.29525 -0.03719 0.23676 5 2 H 1S -0.34733 -0.08487 -0.05407 0.26962 -0.06268 6 3 H 1S 0.18676 0.09080 0.20072 -0.15834 0.18456 7 4 C 1S 0.06365 0.02294 0.06562 0.04699 0.02026 8 1PX -0.14268 0.28428 0.25189 0.04196 0.14713 9 1PY 0.00376 -0.18442 -0.02560 0.38711 0.00541 10 1PZ 0.20127 0.27663 -0.20610 0.19835 -0.13762 11 5 H 1S -0.12684 0.05385 0.27282 -0.22234 0.16199 12 6 C 1S -0.06369 0.02324 -0.06554 0.04694 -0.02030 13 1PX 0.14288 0.28498 -0.25048 0.04278 -0.14718 14 1PY 0.00436 0.18529 -0.02521 -0.38702 0.00535 15 1PZ -0.20142 0.27571 0.20730 0.19853 0.13747 16 7 H 1S 0.12705 0.05510 -0.27244 -0.22261 -0.16179 17 8 C 1S -0.05071 -0.00715 0.05266 0.00575 0.01051 18 1PX -0.08815 0.31277 0.11451 0.07390 0.10584 19 1PY 0.48460 -0.04593 0.01140 0.33007 0.05690 20 1PZ -0.11748 0.22695 -0.29421 -0.03751 -0.23673 21 9 H 1S 0.34737 -0.08505 0.05355 0.26975 0.06244 22 10 H 1S -0.18661 0.09173 -0.20023 -0.15863 -0.18443 23 11 C 1S -0.02234 0.01003 0.00112 0.00355 0.00033 24 1PX 0.00044 -0.30359 0.11854 -0.16833 -0.15848 25 1PY -0.00413 0.03376 0.00205 -0.10887 0.00081 26 1PZ -0.04547 -0.18895 -0.27021 -0.04919 0.37582 27 12 H 1S 0.02427 0.09125 0.19998 -0.03139 -0.27946 28 13 H 1S -0.03524 0.02549 -0.20537 -0.00878 0.28240 29 14 C 1S 0.02238 0.01004 -0.00107 0.00359 -0.00034 30 1PX -0.00010 -0.30290 -0.11974 -0.16854 0.15856 31 1PY -0.00294 -0.03455 0.00162 0.10843 0.00112 32 1PZ 0.04545 -0.19011 0.26940 -0.04937 -0.37578 33 15 H 1S 0.03470 0.02451 0.20547 -0.00890 -0.28241 34 16 H 1S -0.02466 0.09212 -0.19956 -0.03125 0.27943 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05788 -0.04400 -0.08130 0.01814 -0.04924 2 1PX 0.46852 0.03159 0.48000 0.03070 0.34804 3 1PY -0.15977 -0.03696 -0.14409 0.00633 -0.09775 4 1PZ 0.26408 -0.04461 0.28363 0.02182 0.17987 5 2 H 1S 0.04139 0.00842 0.00709 0.00183 -0.02128 6 3 H 1S -0.00739 -0.09700 0.01195 0.07277 0.01733 7 4 C 1S -0.00043 0.00637 -0.00424 -0.01678 -0.05368 8 1PX 0.20935 0.34014 -0.22867 -0.34385 -0.30368 9 1PY -0.03518 -0.02111 0.04704 0.00888 0.00249 10 1PZ 0.25649 0.29461 -0.20879 -0.29271 -0.29852 11 5 H 1S -0.05379 -0.00624 -0.03356 0.01094 0.00101 12 6 C 1S 0.00054 0.00637 -0.00426 0.01677 0.05368 13 1PX -0.20380 0.34343 -0.22913 0.34341 0.30370 14 1PY -0.03538 0.02256 -0.04766 0.00969 0.00329 15 1PZ -0.25175 0.29864 -0.20927 0.29230 0.29854 16 7 H 1S 0.05368 -0.00706 -0.03355 -0.01102 -0.00100 17 8 C 1S 0.05718 -0.04493 -0.08128 -0.01828 0.04927 18 1PX -0.46746 0.03886 0.47963 -0.02977 -0.34790 19 1PY -0.16037 0.03955 0.14531 0.00652 -0.09869 20 1PZ -0.26468 -0.04041 0.28362 -0.02123 -0.17994 21 9 H 1S -0.04126 0.00902 0.00709 -0.00187 0.02130 22 10 H 1S 0.00585 -0.09709 0.01210 -0.07274 -0.01734 23 11 C 1S -0.02497 0.07533 0.04528 0.07018 -0.05851 24 1PX 0.22173 0.47541 0.21353 0.48726 -0.34844 25 1PY -0.02159 0.10080 0.04237 0.07097 -0.05677 26 1PZ 0.11039 0.18494 0.09065 0.19709 -0.14650 27 12 H 1S -0.07546 0.02407 0.04276 -0.03123 0.00194 28 13 H 1S -0.05212 0.01052 0.04861 -0.04303 -0.00079 29 14 C 1S 0.02614 0.07491 0.04544 -0.07006 0.05846 30 1PX -0.21419 0.47919 0.21470 -0.48708 0.34851 31 1PY -0.02381 -0.09921 -0.04193 0.06962 -0.05586 32 1PZ -0.10748 0.18659 0.09104 -0.19688 0.14641 33 15 H 1S 0.05226 0.00966 0.04849 0.04308 0.00079 34 16 H 1S 0.07587 0.02293 0.04272 0.03133 -0.00197 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21010 0.21629 1 1 C 1S 0.03953 -0.14399 -0.02926 -0.01864 0.14538 2 1PX 0.12971 -0.22008 -0.00110 -0.00914 0.10887 3 1PY 0.22606 -0.08960 0.00188 -0.03997 0.40414 4 1PZ -0.02697 0.31186 -0.00554 -0.01830 0.07986 5 2 H 1S 0.24691 0.04552 0.02656 -0.02824 0.29823 6 3 H 1S -0.07520 -0.20586 0.01961 0.03860 -0.28599 7 4 C 1S 0.14343 0.07208 -0.00621 0.02409 -0.24204 8 1PX 0.05635 -0.29659 0.00664 -0.00115 0.07212 9 1PY 0.56930 -0.06272 -0.03703 -0.01719 0.15084 10 1PZ -0.04731 0.29517 0.00637 0.00458 -0.06971 11 5 H 1S 0.11079 0.31076 -0.01450 -0.02075 0.16612 12 6 C 1S -0.14340 0.07218 0.00627 0.02407 -0.24194 13 1PX -0.05794 -0.29677 -0.00659 -0.00119 0.07247 14 1PY 0.56916 0.06180 -0.03701 0.01726 -0.15056 15 1PZ 0.04743 0.29521 -0.00631 0.00459 -0.06971 16 7 H 1S -0.11074 0.31075 0.01450 -0.02077 0.16606 17 8 C 1S -0.03957 -0.14402 0.02915 -0.01868 0.14533 18 1PX -0.13037 -0.22032 0.00104 -0.00925 0.10990 19 1PY 0.22576 0.08892 0.00199 0.03995 -0.40387 20 1PZ 0.02706 0.31196 0.00549 -0.01829 0.07994 21 9 H 1S -0.24692 0.04561 -0.02660 -0.02822 0.29827 22 10 H 1S 0.07518 -0.20592 -0.01947 0.03862 -0.28609 23 11 C 1S -0.01087 0.00309 -0.20517 -0.02481 0.01614 24 1PX -0.00027 0.01143 -0.06885 0.17230 0.00049 25 1PY 0.02359 0.00185 0.62739 -0.02149 0.01626 26 1PZ -0.00048 -0.00453 -0.02633 -0.39933 -0.04770 27 12 H 1S -0.00328 -0.00745 -0.16689 -0.36568 -0.06331 28 13 H 1S -0.00909 0.00538 -0.16524 0.41256 0.02799 29 14 C 1S 0.01088 0.00309 0.20515 -0.02503 0.01626 30 1PX 0.00020 0.01141 0.06747 0.17202 0.00048 31 1PY 0.02358 -0.00187 0.62759 0.02112 -0.01614 32 1PZ 0.00050 -0.00453 0.02574 -0.39930 -0.04766 33 15 H 1S 0.00906 0.00536 0.16570 0.41227 0.02793 34 16 H 1S 0.00329 -0.00748 0.16646 -0.36580 -0.06332 26 27 28 29 30 V V V V V Eigenvalues -- 0.21823 0.22492 0.22901 0.23496 0.23825 1 1 C 1S 0.21329 0.16674 0.39967 -0.00836 0.18665 2 1PX 0.23195 -0.01945 -0.04565 -0.01071 -0.05047 3 1PY 0.03903 0.11583 -0.14259 0.01539 -0.36978 4 1PZ -0.34146 0.15107 0.14481 -0.01125 -0.00764 5 2 H 1S -0.14852 0.00152 -0.38430 0.00020 -0.43423 6 3 H 1S 0.20155 -0.31398 -0.32128 -0.00297 -0.02487 7 4 C 1S -0.35215 -0.34033 -0.00648 -0.07385 0.15159 8 1PX 0.24864 -0.13156 0.05824 -0.04256 -0.07895 9 1PY 0.03150 -0.05547 0.03318 0.00473 0.28420 10 1PZ -0.17396 0.15568 -0.08048 0.07040 0.10154 11 5 H 1S 0.04811 0.39986 -0.05162 0.11432 0.11000 12 6 C 1S 0.35226 0.34027 -0.00607 0.07370 -0.15120 13 1PX -0.24867 0.13164 0.05838 0.04249 0.07831 14 1PY 0.03089 -0.05513 -0.03319 0.00474 0.28473 15 1PZ 0.17392 -0.15560 -0.08059 -0.07033 -0.10173 16 7 H 1S -0.04829 -0.39973 -0.05194 -0.11411 -0.11056 17 8 C 1S -0.21338 -0.16701 0.39968 0.00828 -0.18657 18 1PX -0.23203 0.01918 -0.04606 0.01078 0.05127 19 1PY 0.03842 0.11584 0.14270 0.01539 -0.36973 20 1PZ 0.34140 -0.15124 0.14482 0.01114 0.00794 21 9 H 1S 0.14850 -0.00129 -0.38451 -0.00011 0.43427 22 10 H 1S -0.20140 0.31428 -0.32118 0.00310 0.02451 23 11 C 1S -0.00716 -0.08897 0.09920 0.47083 -0.02674 24 1PX 0.01919 0.03848 -0.02262 -0.13197 -0.00503 25 1PY 0.00767 0.02381 0.06791 -0.03122 0.04028 26 1PZ 0.00277 -0.01452 -0.01958 0.06231 0.02914 27 12 H 1S 0.00443 0.03596 -0.10352 -0.25307 0.01882 28 13 H 1S 0.00312 0.07166 -0.07825 -0.40775 -0.02329 29 14 C 1S 0.00711 0.08894 0.09920 -0.47075 0.02680 30 1PX -0.01920 -0.03852 -0.02239 0.13202 0.00492 31 1PY 0.00766 0.02374 -0.06792 -0.03097 0.04024 32 1PZ -0.00275 0.01453 -0.01956 -0.06238 -0.02915 33 15 H 1S -0.00310 -0.07164 -0.07819 0.40771 0.02323 34 16 H 1S -0.00437 -0.03592 -0.10351 0.25294 -0.01888 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S 0.09252 -0.00089 0.10158 -0.31177 2 1PX 0.12682 -0.00473 -0.04619 0.02361 3 1PY -0.14329 -0.02436 0.01126 -0.08960 4 1PZ -0.22879 -0.01027 0.05688 -0.17364 5 2 H 1S -0.19946 -0.02455 -0.06153 0.10424 6 3 H 1S 0.17205 0.01561 -0.12825 0.38448 7 4 C 1S -0.29808 0.01270 0.01748 -0.06274 8 1PX -0.06842 -0.01023 0.03847 -0.19808 9 1PY 0.24355 0.02365 -0.01495 0.05178 10 1PZ 0.12824 0.01391 -0.02855 0.26131 11 5 H 1S 0.39640 0.01078 -0.05118 0.28376 12 6 C 1S -0.29833 -0.01260 0.01765 0.06276 13 1PX -0.06773 0.01037 0.03858 0.19789 14 1PY -0.24336 0.02376 0.01496 0.05235 15 1PZ 0.12818 -0.01406 -0.02874 -0.26128 16 7 H 1S 0.39638 -0.01105 -0.05144 -0.28375 17 8 C 1S 0.09229 0.00143 0.10185 0.31158 18 1PX 0.12644 0.00455 -0.04619 -0.02330 19 1PY 0.14315 -0.02439 -0.01128 -0.08966 20 1PZ -0.22868 0.01057 0.05693 0.17355 21 9 H 1S -0.19888 0.02420 -0.06180 -0.10414 22 10 H 1S 0.17197 -0.01629 -0.12844 -0.38426 23 11 C 1S -0.04514 0.10671 -0.35944 -0.06463 24 1PX 0.00383 0.16412 0.05219 -0.01036 25 1PY -0.03317 -0.00581 -0.27285 -0.01609 26 1PZ 0.00747 -0.45100 0.04868 -0.00115 27 12 H 1S 0.04565 -0.42534 0.37529 0.05654 28 13 H 1S 0.04087 0.27184 0.33068 0.05581 29 14 C 1S -0.04497 -0.10852 -0.35898 0.06491 30 1PX 0.00371 -0.16384 0.05237 0.01036 31 1PY 0.03321 -0.00476 0.27303 -0.01628 32 1PZ 0.00745 0.45135 0.04631 0.00112 33 15 H 1S 0.04075 -0.27026 0.33216 -0.05608 34 16 H 1S 0.04555 0.42732 0.37318 -0.05681 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX -0.03115 0.98522 3 1PY -0.03053 -0.00306 1.08811 4 1PZ 0.03544 -0.02443 0.04790 1.07118 5 2 H 1S 0.55287 -0.07173 -0.80681 -0.10570 0.86534 6 3 H 1S 0.55217 -0.24721 0.30612 0.70773 -0.00634 7 4 C 1S 0.29854 0.33367 0.25658 -0.27035 -0.01343 8 1PX -0.36377 0.19729 -0.34382 0.51634 0.01603 9 1PY -0.23934 -0.30629 -0.06740 0.18144 0.00254 10 1PZ 0.25175 0.62747 0.12855 0.07689 -0.00266 11 5 H 1S -0.01270 -0.01418 -0.00704 0.02011 -0.01991 12 6 C 1S -0.00276 -0.00240 -0.01312 -0.00891 0.04892 13 1PX -0.00710 0.00219 -0.01878 -0.01478 0.00318 14 1PY 0.00747 0.02564 0.01554 -0.00071 -0.06704 15 1PZ -0.01580 -0.02080 -0.00116 -0.01489 0.00972 16 7 H 1S 0.03982 0.05908 0.02676 -0.02000 -0.01274 17 8 C 1S -0.03375 0.04143 -0.02941 0.01851 0.01343 18 1PX 0.04134 -0.22930 0.07192 -0.12789 -0.01321 19 1PY 0.02951 -0.07258 0.02696 -0.04475 -0.00997 20 1PZ 0.01850 -0.12799 0.04442 -0.11507 -0.00218 21 9 H 1S 0.01343 -0.01324 0.00994 -0.00218 0.00219 22 10 H 1S 0.00452 -0.00089 0.01641 0.00242 0.00059 23 11 C 1S -0.00427 -0.00868 -0.00409 -0.01254 0.00903 24 1PX -0.03245 0.00872 -0.00740 -0.01815 -0.00540 25 1PY -0.00096 -0.02250 0.01014 -0.01458 -0.01367 26 1PZ -0.01398 0.00304 -0.00282 -0.00979 -0.00213 27 12 H 1S 0.00881 -0.03341 0.01336 -0.01841 -0.00233 28 13 H 1S 0.00897 -0.03443 0.01414 -0.02080 -0.00197 29 14 C 1S 0.01372 -0.10904 0.04811 -0.06668 -0.00498 30 1PX 0.13453 -0.40010 0.14860 -0.22203 -0.00257 31 1PY -0.01925 0.08530 -0.01704 0.04962 -0.00106 32 1PZ 0.04801 -0.17382 0.05773 -0.09424 -0.00025 33 15 H 1S -0.00044 -0.02489 0.00036 -0.01252 0.00681 34 16 H 1S 0.00667 -0.01390 0.00270 -0.01080 0.00619 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00167 1.10056 8 1PX 0.02992 0.05282 1.00961 9 1PY 0.00611 -0.02892 -0.02690 0.99300 10 1PZ 0.00069 -0.03461 -0.00528 0.02303 1.05069 11 5 H 1S 0.07759 0.56720 0.42603 -0.37946 -0.56414 12 6 C 1S -0.01653 0.28490 0.01593 0.48759 0.03091 13 1PX -0.03885 0.01724 0.36980 0.01495 0.24247 14 1PY 0.01703 -0.48754 -0.01224 -0.64804 -0.01624 15 1PZ -0.03440 0.03086 0.24241 0.01680 0.31147 16 7 H 1S 0.00759 -0.01954 -0.00764 -0.01996 -0.01001 17 8 C 1S 0.00452 -0.00276 -0.00708 -0.00749 -0.01580 18 1PX -0.00084 -0.00243 0.00222 -0.02567 -0.02079 19 1PY -0.01640 0.01311 0.01874 0.01551 0.00111 20 1PZ 0.00242 -0.00890 -0.01476 0.00067 -0.01487 21 9 H 1S 0.00060 0.04892 0.00299 0.06705 0.00971 22 10 H 1S 0.04883 -0.01653 -0.03879 -0.01713 -0.03439 23 11 C 1S -0.00851 -0.00625 0.03934 -0.00574 0.02948 24 1PX -0.05382 -0.01330 0.21612 -0.02291 0.17248 25 1PY -0.00741 -0.00014 0.02961 -0.00577 0.02485 26 1PZ -0.01924 -0.00548 0.08628 -0.01098 0.06739 27 12 H 1S 0.00253 0.00161 -0.00247 -0.00099 -0.00104 28 13 H 1S 0.00585 0.00203 -0.00865 0.00211 -0.00719 29 14 C 1S 0.00531 -0.00181 0.02102 -0.00426 0.02367 30 1PX 0.02225 -0.00221 -0.00766 -0.00051 -0.01319 31 1PY 0.00137 0.00068 -0.02390 0.00596 -0.02097 32 1PZ 0.01236 0.00571 0.00273 -0.00784 0.00324 33 15 H 1S 0.00610 0.00801 0.03161 -0.00790 0.03351 34 16 H 1S 0.00104 0.00072 0.02824 -0.00425 0.02079 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10056 13 1PX -0.00769 0.05274 1.00950 14 1PY 0.01994 0.02906 0.02695 0.99316 15 1PZ -0.01000 -0.03461 -0.00518 -0.02305 1.05071 16 7 H 1S -0.01510 0.56720 0.42498 0.38066 -0.56412 17 8 C 1S 0.03982 0.29853 -0.36442 0.23833 0.25177 18 1PX 0.05915 0.33435 0.19554 0.30694 0.62782 19 1PY -0.02660 -0.25564 0.34445 -0.06562 -0.12689 20 1PZ -0.02001 -0.27039 0.51683 -0.18009 0.07678 21 9 H 1S -0.01274 -0.01343 0.01604 -0.00250 -0.00266 22 10 H 1S 0.00759 0.00167 0.02994 -0.00603 0.00069 23 11 C 1S 0.00346 -0.00181 0.02101 0.00432 0.02367 24 1PX 0.00329 -0.00221 -0.00773 0.00047 -0.01325 25 1PY 0.00007 -0.00068 0.02386 0.00602 0.02094 26 1PZ 0.00161 0.00571 0.00273 0.00785 0.00325 27 12 H 1S 0.00308 0.00072 0.02822 0.00432 0.02078 28 13 H 1S 0.00247 0.00802 0.03162 0.00799 0.03354 29 14 C 1S 0.00421 -0.00625 0.03933 0.00584 0.02949 30 1PX 0.02531 -0.01330 0.21624 0.02351 0.17262 31 1PY -0.00139 0.00011 -0.02903 -0.00579 -0.02440 32 1PZ 0.00860 -0.00548 0.08627 0.01120 0.06740 33 15 H 1S 0.00015 0.00203 -0.00865 -0.00213 -0.00719 34 16 H 1S 0.00669 0.00161 -0.00248 0.00098 -0.00104 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12397 18 1PX -0.01420 -0.03122 0.98515 19 1PY 0.00700 0.03044 0.00279 1.08814 20 1PZ 0.02011 0.03545 -0.02433 -0.04796 1.07113 21 9 H 1S -0.01991 0.55286 -0.07387 0.80664 -0.10556 22 10 H 1S 0.07758 0.55216 -0.24631 -0.30688 0.70773 23 11 C 1S 0.00421 0.01375 -0.10897 -0.04841 -0.06671 24 1PX 0.02530 0.13453 -0.39950 -0.14956 -0.22192 25 1PY 0.00146 0.01961 -0.08630 -0.01764 -0.05020 26 1PZ 0.00861 0.04806 -0.17377 -0.05821 -0.09426 27 12 H 1S 0.00670 0.00666 -0.01387 -0.00273 -0.01078 28 13 H 1S 0.00015 -0.00043 -0.02491 -0.00043 -0.01253 29 14 C 1S 0.00346 -0.00427 -0.00869 0.00407 -0.01255 30 1PX 0.00330 -0.03245 0.00860 0.00735 -0.01819 31 1PY -0.00006 0.00088 0.02249 0.01022 0.01453 32 1PZ 0.00160 -0.01398 0.00303 0.00281 -0.00979 33 15 H 1S 0.00247 0.00896 -0.03436 -0.01421 -0.02079 34 16 H 1S 0.00308 0.00882 -0.03340 -0.01346 -0.01841 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S -0.00635 0.85080 23 11 C 1S -0.00498 0.00531 1.11900 24 1PX -0.00255 0.02222 -0.01118 1.02287 25 1PY 0.00106 -0.00133 0.05836 -0.00965 1.02273 26 1PZ -0.00025 0.01234 -0.00608 -0.03901 -0.00819 27 12 H 1S 0.00618 0.00106 0.55444 0.14382 0.39663 28 13 H 1S 0.00681 0.00607 0.55473 -0.38438 0.39817 29 14 C 1S 0.00903 -0.00851 0.30558 0.07458 -0.49423 30 1PX -0.00547 -0.05384 0.07338 0.66168 0.05344 31 1PY 0.01366 0.00727 0.49442 -0.05014 -0.64641 32 1PZ -0.00215 -0.01923 0.03024 0.22464 0.02045 33 15 H 1S -0.00197 0.00585 -0.00971 -0.01902 0.01498 34 16 H 1S -0.00233 0.00253 -0.00745 -0.01686 0.01200 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S -0.69517 0.85615 28 13 H 1S 0.59511 -0.01058 0.86255 29 14 C 1S 0.03032 -0.00745 -0.00971 1.11901 30 1PX 0.22474 -0.01683 -0.01902 -0.01104 1.02282 31 1PY -0.01973 -0.01204 -0.01503 -0.05839 0.00965 32 1PZ 0.19349 0.00265 -0.01897 -0.00607 -0.03902 33 15 H 1S -0.01896 0.07692 -0.02606 0.55473 -0.38327 34 16 H 1S 0.00264 -0.02617 0.07692 0.55445 0.14477 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00811 1.11572 33 15 H 1S -0.39902 0.59526 0.86255 34 16 H 1S -0.39641 -0.69509 -0.01059 0.85614 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12397 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08811 4 1PZ 0.00000 0.00000 0.00000 1.07118 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.85079 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00961 9 1PY 0.00000 0.00000 0.00000 0.99300 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05069 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00950 14 1PY 0.00000 0.00000 0.00000 0.99316 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 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 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98515 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07113 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.86534 22 10 H 1S 0.00000 0.85080 23 11 C 1S 0.00000 0.00000 1.11900 24 1PX 0.00000 0.00000 0.00000 1.02287 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02273 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11572 27 12 H 1S 0.00000 0.85615 28 13 H 1S 0.00000 0.00000 0.86255 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02282 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02278 32 1PZ 0.00000 1.11572 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85614 Gross orbital populations: 1 1 1 C 1S 1.12397 2 1PX 0.98522 3 1PY 1.08811 4 1PZ 1.07118 5 2 H 1S 0.86534 6 3 H 1S 0.85079 7 4 C 1S 1.10056 8 1PX 1.00961 9 1PY 0.99300 10 1PZ 1.05069 11 5 H 1S 0.86250 12 6 C 1S 1.10056 13 1PX 1.00950 14 1PY 0.99316 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12397 18 1PX 0.98515 19 1PY 1.08814 20 1PZ 1.07113 21 9 H 1S 0.86534 22 10 H 1S 0.85080 23 11 C 1S 1.11900 24 1PX 1.02287 25 1PY 1.02273 26 1PZ 1.11572 27 12 H 1S 0.85615 28 13 H 1S 0.86255 29 14 C 1S 1.11901 30 1PX 1.02282 31 1PY 1.02278 32 1PZ 1.11572 33 15 H 1S 0.86255 34 16 H 1S 0.85614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268482 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.865337 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.850790 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153865 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862501 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153944 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268397 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865344 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850799 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280327 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.856148 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862548 0.000000 0.000000 0.000000 14 C 0.000000 4.280326 0.000000 0.000000 15 H 0.000000 0.000000 0.862554 0.000000 16 H 0.000000 0.000000 0.000000 0.856143 Mulliken charges: 1 1 C -0.268482 2 H 0.134663 3 H 0.149210 4 C -0.153865 5 H 0.137499 6 C -0.153944 7 H 0.137506 8 C -0.268397 9 H 0.134656 10 H 0.149201 11 C -0.280327 12 H 0.143852 13 H 0.137452 14 C -0.280326 15 H 0.137446 16 H 0.143857 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015391 4 C -0.016366 6 C -0.016438 8 C 0.015460 11 C 0.000976 14 C 0.000977 APT charges: 1 1 C -0.219837 2 H 0.154928 3 H 0.122238 4 C -0.194243 5 H 0.154263 6 C -0.194496 7 H 0.154284 8 C -0.219640 9 H 0.154923 10 H 0.122219 11 C -0.303767 12 H 0.135702 13 H 0.150708 14 C -0.303741 15 H 0.150683 16 H 0.135702 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057329 4 C -0.039981 6 C -0.040211 8 C 0.057501 11 C -0.017357 14 C -0.017356 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5317 Y= -0.0005 Z= 0.1478 Tot= 0.5518 N-N= 1.440469298397D+02 E-N=-2.461438399446D+02 KE=-2.102707270998D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057660 -1.075206 2 O -0.952671 -0.971436 3 O -0.926218 -0.941261 4 O -0.805962 -0.818323 5 O -0.751844 -0.777570 6 O -0.656492 -0.680201 7 O -0.619263 -0.613090 8 O -0.588255 -0.586488 9 O -0.530475 -0.499586 10 O -0.512345 -0.489807 11 O -0.501746 -0.505152 12 O -0.462291 -0.453823 13 O -0.461047 -0.480586 14 O -0.440217 -0.447708 15 O -0.429248 -0.457708 16 O -0.327550 -0.360861 17 O -0.325329 -0.354729 18 V 0.017322 -0.260070 19 V 0.030666 -0.254564 20 V 0.098262 -0.218327 21 V 0.184947 -0.168040 22 V 0.193659 -0.188135 23 V 0.209700 -0.151704 24 V 0.210097 -0.237066 25 V 0.216294 -0.211594 26 V 0.218229 -0.178887 27 V 0.224918 -0.243708 28 V 0.229014 -0.244549 29 V 0.234957 -0.245856 30 V 0.238252 -0.189015 31 V 0.239729 -0.207081 32 V 0.244455 -0.201746 33 V 0.244616 -0.228606 34 V 0.249277 -0.209639 Total kinetic energy from orbitals=-2.102707270998D+01 Exact polarizability: 62.762 -0.008 67.156 -6.714 -0.010 33.559 Approx polarizability: 52.478 -0.010 60.149 -7.643 -0.011 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.7171 -2.3670 -1.1419 -0.1788 -0.0063 2.4766 Low frequencies --- 3.7814 145.0464 200.5290 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5132755 4.9022464 3.6312849 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.7171 145.0464 200.5290 Red. masses -- 6.8315 2.0453 4.7273 Frc consts -- 3.6228 0.0254 0.1120 IR Inten -- 15.7304 0.5776 2.1966 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 0.09 -0.07 0.05 0.05 0.24 -0.15 0.10 2 1 0.10 -0.06 0.07 -0.06 0.04 0.14 0.26 -0.14 0.10 3 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 0.03 -0.10 0.01 4 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 0.12 -0.08 0.06 5 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 0.22 -0.04 0.12 6 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 -0.12 -0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 -0.22 -0.04 -0.12 8 6 0.33 0.09 0.09 0.07 0.05 -0.05 -0.24 -0.15 -0.11 9 1 0.10 0.06 0.07 0.06 0.04 -0.14 -0.26 -0.14 -0.10 10 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 -0.03 -0.10 -0.01 11 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 0.01 0.21 0.09 12 1 0.19 0.05 0.08 -0.20 0.21 0.29 -0.17 0.30 0.09 13 1 0.19 0.05 0.08 -0.02 -0.28 0.37 -0.09 0.09 0.12 14 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 -0.02 0.21 -0.09 15 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 0.09 0.09 -0.12 16 1 0.19 -0.05 0.08 0.20 0.21 -0.30 0.17 0.30 -0.09 4 5 6 A A A Frequencies -- 272.3072 355.0662 406.8604 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2041 0.1979 IR Inten -- 0.4118 0.6349 1.2563 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.07 0.16 -0.02 0.22 0.01 -0.05 0.01 -0.06 2 1 0.03 0.06 0.35 -0.09 0.21 0.26 0.06 0.00 -0.09 3 1 0.12 0.22 0.14 -0.02 0.47 -0.07 -0.29 -0.02 -0.13 4 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 0.11 0.03 0.12 5 1 -0.33 -0.04 -0.21 0.19 -0.10 0.10 0.39 -0.01 0.36 6 6 -0.14 0.00 -0.09 0.13 0.00 -0.04 -0.11 0.03 -0.12 7 1 -0.33 0.04 -0.21 0.19 0.11 0.10 -0.39 -0.01 -0.36 8 6 0.03 -0.07 0.16 -0.02 -0.22 0.01 0.05 0.01 0.06 9 1 0.03 -0.06 0.35 -0.09 -0.21 0.26 -0.06 0.00 0.09 10 1 0.13 -0.22 0.14 -0.02 -0.47 -0.07 0.29 -0.02 0.13 11 6 0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 -0.03 0.02 12 1 0.20 0.00 -0.06 -0.09 0.01 0.01 0.18 -0.06 0.01 13 1 0.03 0.01 -0.13 -0.09 0.01 0.01 0.17 0.03 0.01 14 6 0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 0.03 -0.01 -0.13 -0.09 -0.01 0.01 -0.17 0.03 -0.01 16 1 0.20 0.00 -0.06 -0.09 -0.01 0.01 -0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.4323 592.4179 661.9975 Red. masses -- 3.6316 2.3566 1.0869 Frc consts -- 0.4675 0.4873 0.2806 IR Inten -- 3.5574 3.2334 5.9967 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 0.08 -0.03 -0.09 0.07 -0.01 0.01 0.01 2 1 0.09 0.02 0.17 0.14 -0.08 -0.30 -0.02 0.01 0.02 3 1 0.01 0.13 0.00 -0.10 -0.48 0.17 0.02 0.02 0.02 4 6 -0.08 0.04 -0.07 -0.12 0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 -0.22 -0.22 0.04 0.08 -0.03 0.00 -0.01 6 6 0.08 0.04 0.07 0.12 0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 0.22 0.22 0.05 -0.08 -0.03 0.00 -0.01 8 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 9 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.02 -0.01 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 -0.17 0.02 -0.02 0.02 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.47 0.07 -0.08 13 1 0.30 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 16 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.47 -0.08 -0.08 10 11 12 A A A Frequencies -- 712.9458 796.7867 863.1604 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7717 0.0022 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 0.02 -0.02 -0.03 -0.03 0.00 0.00 0.00 2 1 -0.32 0.10 -0.31 0.40 -0.11 0.33 0.00 0.00 0.00 3 1 0.29 -0.16 0.18 -0.36 0.14 -0.20 0.02 0.01 0.01 4 6 0.05 0.01 0.03 -0.07 0.02 -0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 -0.24 0.05 0.01 0.06 0.03 0.00 0.03 6 6 0.05 -0.01 0.03 0.07 0.02 0.03 -0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 -0.05 0.01 -0.06 0.03 0.00 0.03 8 6 0.01 -0.04 0.02 0.02 -0.03 0.03 0.00 0.00 0.00 9 1 -0.32 -0.10 -0.31 -0.40 -0.11 -0.33 0.00 0.00 0.00 10 1 0.29 0.16 0.18 0.36 0.14 0.20 0.02 -0.01 0.01 11 6 -0.03 0.00 -0.02 -0.02 0.01 -0.01 -0.01 0.00 0.03 12 1 0.01 -0.02 -0.02 -0.03 -0.02 -0.03 -0.04 -0.42 -0.26 13 1 -0.04 0.01 -0.04 -0.06 0.02 -0.04 0.21 0.42 -0.16 14 6 -0.03 0.00 -0.02 0.02 0.01 0.01 -0.01 0.00 0.03 15 1 -0.04 -0.01 -0.04 0.06 0.02 0.04 0.22 -0.42 -0.16 16 1 0.01 0.02 -0.02 0.03 -0.02 0.03 -0.04 0.42 -0.26 13 14 15 A A A Frequencies -- 897.9644 924.2086 927.0247 Red. masses -- 1.2697 1.1336 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.9083 26.7702 0.8796 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 2 1 0.32 -0.02 -0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 3 1 0.27 -0.26 0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 4 6 -0.01 0.04 -0.04 0.04 0.02 0.04 -0.01 0.00 0.01 5 1 0.20 -0.06 0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 6 6 -0.01 -0.04 -0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 7 1 0.20 0.06 0.19 -0.33 -0.02 -0.27 0.00 -0.02 -0.03 8 6 0.03 -0.01 0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 9 1 0.32 0.02 -0.06 0.45 0.03 0.03 0.01 0.00 -0.02 10 1 0.27 0.26 0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 11 6 -0.05 0.04 -0.03 0.00 0.01 0.01 -0.01 0.00 0.05 12 1 -0.23 0.01 -0.07 -0.10 -0.02 -0.03 0.46 0.02 0.13 13 1 -0.21 -0.03 -0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 14 6 -0.05 -0.04 -0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 15 1 -0.21 0.03 -0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 16 1 -0.24 -0.01 -0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 16 17 18 A A A Frequencies -- 954.6986 973.5335 1035.6156 Red. masses -- 1.3242 1.4213 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4570 2.0769 0.7640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 2 1 -0.04 -0.11 0.42 -0.17 0.01 -0.05 -0.19 0.08 -0.27 3 1 0.31 0.23 -0.01 0.20 0.00 0.07 -0.39 0.02 -0.12 4 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.02 -0.02 5 1 -0.10 0.11 -0.17 0.48 -0.03 0.42 -0.03 -0.07 0.00 6 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.02 0.02 7 1 -0.10 -0.11 -0.17 -0.48 -0.03 -0.42 0.03 -0.07 0.00 8 6 -0.01 0.10 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 9 1 -0.04 0.11 0.42 0.17 0.01 0.05 0.19 0.08 0.27 10 1 0.31 -0.23 -0.01 -0.20 0.00 -0.07 0.39 0.02 0.12 11 6 -0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 12 1 -0.21 -0.02 -0.07 -0.04 0.01 0.00 -0.29 -0.10 -0.10 13 1 -0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 -0.05 -0.16 14 6 -0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 15 1 -0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 -0.05 0.16 16 1 -0.20 0.02 -0.07 0.04 0.01 0.00 0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8471 1092.2867 1092.6743 Red. masses -- 1.4826 1.2142 1.3304 Frc consts -- 0.9591 0.8535 0.9359 IR Inten -- 10.1481 110.5440 2.9062 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.10 -0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.03 2 1 -0.39 -0.05 0.28 0.28 -0.04 0.16 0.30 -0.03 0.08 3 1 0.15 0.31 -0.10 0.36 -0.06 0.12 0.29 -0.13 0.14 4 6 -0.01 0.06 0.07 0.00 0.01 0.03 0.01 -0.02 0.00 5 1 -0.04 0.20 -0.06 0.00 0.05 0.00 0.00 -0.08 0.04 6 6 0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 7 1 0.04 0.20 0.06 0.00 -0.06 -0.01 0.00 -0.07 -0.04 8 6 0.01 -0.10 0.04 -0.05 -0.01 -0.04 0.07 0.04 0.04 9 1 0.39 -0.05 -0.28 0.22 0.04 0.14 -0.34 -0.03 -0.11 10 1 -0.15 0.31 0.10 0.30 0.04 0.10 -0.35 -0.14 -0.16 11 6 0.03 0.00 0.01 -0.04 -0.01 -0.02 0.09 0.01 0.02 12 1 -0.20 -0.04 -0.05 0.33 0.08 0.10 -0.38 -0.02 -0.08 13 1 -0.13 -0.02 -0.08 0.28 0.07 0.15 -0.29 -0.10 -0.15 14 6 -0.03 0.00 -0.01 -0.05 0.01 -0.02 -0.08 0.01 -0.02 15 1 0.13 -0.01 0.08 0.33 -0.08 0.17 0.23 -0.08 0.12 16 1 0.20 -0.04 0.05 0.39 -0.08 0.11 0.31 0.00 0.06 22 23 24 A A A Frequencies -- 1132.4185 1176.4490 1247.8533 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0596 IR Inten -- 0.3242 3.2344 0.8773 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.05 0.00 0.05 2 1 0.03 0.00 0.02 0.04 0.06 -0.14 -0.03 -0.01 0.08 3 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.12 -0.20 0.10 4 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 5 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.55 -0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 7 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.55 0.21 8 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.05 0.00 -0.05 9 1 -0.03 0.00 -0.02 0.04 -0.06 -0.14 0.03 -0.01 -0.08 10 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.12 -0.20 -0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.01 0.01 0.01 13 1 0.14 0.46 -0.12 -0.05 -0.01 -0.03 -0.04 0.00 -0.03 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 -0.14 0.46 0.12 -0.05 0.01 -0.03 0.04 0.00 0.03 16 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.01 0.01 -0.01 25 26 27 A A A Frequencies -- 1298.0833 1306.1365 1324.1637 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0481 1.1491 IR Inten -- 4.1902 0.3238 23.8860 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 0.16 0.02 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 3 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 4 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 10 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 12 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 13 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 15 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 16 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2361 1388.7161 1443.9985 Red. masses -- 1.1035 2.1699 3.9009 Frc consts -- 1.1471 2.4655 4.7923 IR Inten -- 9.6724 15.5376 1.3759 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.03 -0.08 0.06 2 1 0.26 0.00 -0.42 -0.25 0.06 0.41 -0.24 -0.02 0.05 3 1 0.15 0.44 -0.09 -0.01 -0.32 0.01 -0.25 0.08 -0.09 4 6 -0.02 -0.03 0.03 -0.07 0.12 0.06 0.05 0.21 -0.04 5 1 0.06 0.17 -0.05 -0.15 -0.18 0.18 -0.09 -0.03 -0.01 6 6 0.02 -0.03 -0.03 -0.07 -0.12 0.06 0.05 -0.21 -0.04 7 1 -0.06 0.17 0.05 -0.15 0.18 0.18 -0.09 0.03 -0.01 8 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.03 0.08 0.06 9 1 -0.26 -0.01 0.42 -0.25 -0.06 0.41 -0.24 0.02 0.05 10 1 -0.15 0.44 0.09 -0.01 0.32 0.01 -0.25 -0.08 -0.09 11 6 0.00 0.00 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 12 1 0.00 -0.02 -0.01 -0.08 0.03 0.02 0.30 -0.05 -0.12 13 1 0.00 0.00 0.01 -0.05 0.02 -0.08 0.14 -0.04 0.31 14 6 0.00 0.00 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 0.00 0.00 -0.01 -0.05 -0.02 -0.08 0.14 0.04 0.31 16 1 0.00 -0.02 0.01 -0.08 -0.03 0.02 0.30 0.06 -0.12 31 32 33 A A A Frequencies -- 1605.9262 1609.7510 2704.6714 Red. masses -- 8.9514 7.0486 1.0872 Frc consts -- 13.6017 10.7615 4.6858 IR Inten -- 1.6007 0.1671 0.7416 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 2 1 0.05 0.09 -0.05 0.02 -0.16 -0.09 -0.01 -0.08 0.00 3 1 0.11 -0.13 -0.01 -0.09 0.16 0.09 0.05 -0.05 -0.14 4 6 -0.14 -0.35 0.12 0.25 0.21 -0.23 0.00 0.00 0.00 5 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 6 6 -0.14 0.35 0.12 -0.25 0.21 0.23 0.00 0.00 0.00 7 1 0.01 0.02 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 8 6 0.12 -0.15 -0.13 0.20 -0.18 -0.20 0.00 0.01 -0.01 9 1 0.05 -0.10 -0.04 -0.02 -0.16 0.09 0.01 -0.08 0.00 10 1 0.11 0.14 -0.02 0.09 0.16 -0.09 -0.05 -0.05 0.14 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 0.08 0.00 -0.19 0.00 -0.02 -0.01 0.06 0.26 -0.39 13 1 -0.11 -0.01 0.18 -0.05 -0.03 -0.02 0.24 -0.27 -0.33 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 -0.11 0.00 0.18 0.06 -0.03 0.02 -0.24 -0.27 0.33 16 1 0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.39 34 35 36 A A A Frequencies -- 2708.7080 2711.7447 2735.7974 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7168 4.8808 IR Inten -- 26.4439 10.0146 86.9585 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.05 0.35 0.01 0.05 0.37 0.01 0.01 0.06 0.00 3 1 -0.18 0.16 0.52 -0.17 0.16 0.49 -0.01 0.01 0.03 4 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 5 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 0.02 -0.02 -0.02 6 6 -0.01 0.00 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 0.02 0.02 -0.02 8 6 0.01 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.05 -0.36 0.01 -0.05 0.36 -0.01 0.01 -0.06 0.00 10 1 -0.18 -0.16 0.53 0.16 0.16 -0.48 -0.01 -0.01 0.03 11 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 12 1 0.00 0.02 -0.02 0.01 0.07 -0.10 -0.06 -0.27 0.39 13 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 -0.24 0.29 0.34 14 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 15 1 0.03 0.04 -0.04 -0.06 -0.07 0.09 -0.24 -0.29 0.34 16 1 0.00 -0.02 -0.02 -0.01 0.07 0.10 -0.06 0.27 0.39 37 38 39 A A A Frequencies -- 2752.0777 2758.4366 2762.5908 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7204 4.7288 IR Inten -- 65.8897 90.7920 28.1954 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 2 1 0.02 0.16 0.01 -0.03 -0.28 -0.03 0.06 0.50 0.05 3 1 -0.04 0.03 0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 4 6 0.03 -0.03 -0.03 -0.01 0.01 0.02 0.00 0.00 0.00 5 1 -0.37 0.32 0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 6 6 -0.03 -0.03 0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 7 1 0.37 0.32 -0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 9 1 -0.02 0.16 -0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 10 1 0.04 0.03 -0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 11 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 12 1 0.01 0.02 -0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 13 1 -0.01 0.01 0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 14 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 15 1 0.01 0.01 -0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 16 1 -0.01 0.02 0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7503 2771.6700 2774.1376 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8180 4.7522 4.7722 IR Inten -- 118.0597 24.7747 140.8740 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.02 -0.01 -0.03 0.02 -0.01 -0.01 0.01 2 1 -0.01 -0.10 -0.01 0.06 0.51 0.05 0.03 0.26 0.03 3 1 -0.07 0.07 0.20 0.09 -0.12 -0.29 0.06 -0.07 -0.19 4 6 0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 -0.34 0.29 0.42 -0.04 0.03 0.04 0.04 -0.03 -0.05 6 6 0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 -0.33 -0.29 0.42 -0.04 -0.03 0.04 -0.04 -0.03 0.05 8 6 0.01 0.00 -0.02 -0.01 0.03 0.02 0.01 -0.01 -0.01 9 1 -0.01 0.10 -0.01 0.06 -0.51 0.05 -0.03 0.26 -0.03 10 1 -0.07 -0.07 0.20 0.09 0.12 -0.29 -0.06 -0.07 0.19 11 6 0.00 0.01 -0.01 -0.01 0.02 0.00 0.01 -0.04 0.00 12 1 -0.03 -0.10 0.16 -0.04 -0.12 0.20 0.07 0.22 -0.37 13 1 0.07 -0.07 -0.11 0.13 -0.13 -0.18 -0.21 0.22 0.31 14 6 0.00 -0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 15 1 0.07 0.07 -0.11 0.12 0.13 -0.18 0.21 0.22 -0.31 16 1 -0.03 0.10 0.17 -0.04 0.12 0.20 -0.07 0.22 0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24633 466.80254 734.93500 X 0.99964 -0.00056 -0.02685 Y 0.00056 1.00000 -0.00004 Z 0.02685 0.00003 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18555 0.11785 Rotational constants (GHZ): 4.39916 3.86618 2.45565 1 imaginary frequencies ignored. Zero-point vibrational energy 339295.1 (Joules/Mol) 81.09349 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.69 288.52 391.79 510.86 585.38 (Kelvin) 672.53 852.36 952.47 1025.77 1146.40 1241.89 1291.97 1329.73 1333.78 1373.60 1400.70 1490.02 1507.62 1571.55 1572.11 1629.30 1692.65 1795.38 1867.65 1879.24 1905.17 1911.03 1998.05 2077.59 2310.57 2316.07 3891.41 3897.22 3901.59 3936.20 3959.62 3968.77 3974.75 3976.42 3987.81 3991.36 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099766 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.509 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.934 Vibration 1 0.616 1.908 2.736 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129091D-45 -45.889105 -105.663569 Total V=0 0.357078D+14 13.552763 31.206390 Vib (Bot) 0.328880D-58 -58.482962 -134.661997 Vib (Bot) 1 0.139993D+01 0.146105 0.336420 Vib (Bot) 2 0.994146D+00 -0.002550 -0.005872 Vib (Bot) 3 0.708881D+00 -0.149427 -0.344067 Vib (Bot) 4 0.517903D+00 -0.285751 -0.657966 Vib (Bot) 5 0.435867D+00 -0.360646 -0.830419 Vib (Bot) 6 0.361632D+00 -0.441733 -1.017127 Vib (Bot) 7 0.254015D+00 -0.595141 -1.370362 Vib (V=0) 0.909716D+01 0.958906 2.207963 Vib (V=0) 1 0.198654D+01 0.298097 0.686393 Vib (V=0) 2 0.161280D+01 0.207581 0.477972 Vib (V=0) 3 0.136747D+01 0.135919 0.312966 Vib (V=0) 4 0.121988D+01 0.086316 0.198751 Vib (V=0) 5 0.116331D+01 0.065695 0.151269 Vib (V=0) 6 0.111707D+01 0.048081 0.110711 Vib (V=0) 7 0.106082D+01 0.025643 0.059046 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134295D+06 5.128060 11.807794 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000001146 0.000000184 0.000004000 2 1 0.000004353 -0.000000823 0.000000036 3 1 -0.000000188 -0.000000093 0.000003097 4 6 -0.000002485 -0.000005722 -0.000006437 5 1 0.000000480 -0.000000325 -0.000000913 6 6 -0.000002742 0.000001397 -0.000001761 7 1 -0.000000499 -0.000000049 0.000000288 8 6 0.000006078 -0.000005257 0.000001059 9 1 -0.000004091 -0.000001275 0.000000920 10 1 0.000003255 0.000000033 -0.000003758 11 6 -0.000005332 -0.000004945 0.000006534 12 1 -0.000002992 0.000000004 0.000000073 13 1 -0.000002636 0.000002019 0.000002179 14 6 0.000006235 0.000012281 -0.000007562 15 1 0.000002226 0.000000963 0.000000670 16 1 -0.000002807 0.000001610 0.000001575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012281 RMS 0.000003643 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000009239 RMS 0.000002106 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 --- -0.09129 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01521 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02869 0.03190 Eigenvalues --- 0.03911 0.04280 0.04495 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06877 0.08286 0.09889 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39935 0.54364 Eigenvalues --- 0.55806 0.63932 Eigenvectors required to have negative eigenvalues: R4 R12 D4 D3 D18 1 0.56910 0.51741 0.21226 0.19266 -0.17150 A17 R7 R17 D21 R3 1 0.16754 0.15591 -0.15366 -0.15362 -0.13785 Angle between quadratic step and forces= 68.26 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013914 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R2 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R3 2.60736 0.00001 0.00000 0.00002 0.00002 2.60738 R4 3.99650 0.00000 0.00000 -0.00024 -0.00024 3.99626 R5 4.40830 0.00000 0.00000 0.00008 0.00008 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66661 0.00000 0.00000 0.00000 0.00000 2.66661 R8 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 0.00000 0.00000 -0.00001 -0.00001 2.60738 R10 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R11 2.05142 0.00000 0.00000 -0.00002 -0.00002 2.05141 R12 3.99603 0.00000 0.00000 0.00024 0.00024 3.99626 R13 4.40853 0.00000 0.00000 -0.00015 -0.00015 4.40839 R14 4.30028 0.00000 0.00000 -0.00041 -0.00041 4.29987 R15 2.04720 0.00000 0.00000 -0.00001 -0.00001 2.04720 R16 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R17 2.61113 0.00001 0.00000 0.00001 0.00001 2.61114 R18 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R19 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 A1 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A3 1.78147 0.00000 0.00000 -0.00012 -0.00012 1.78134 A4 2.12523 0.00000 0.00000 -0.00002 -0.00002 2.12521 A5 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A6 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A7 2.10685 0.00000 0.00000 -0.00001 -0.00001 2.10684 A8 2.06545 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11114 0.00000 0.00000 -0.00001 -0.00001 2.11113 A13 2.12517 0.00000 0.00000 0.00004 0.00004 2.12521 A14 1.74405 0.00000 0.00000 -0.00004 -0.00004 1.74401 A15 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78120 0.00000 0.00000 0.00015 0.00015 1.78134 A17 1.41968 0.00000 0.00000 0.00026 0.00026 1.41994 A18 1.57228 0.00000 0.00000 -0.00019 -0.00019 1.57209 A19 1.56405 0.00000 0.00000 -0.00004 -0.00004 1.56401 A20 1.91779 0.00000 0.00000 0.00011 0.00011 1.91790 A21 2.04317 0.00000 0.00000 -0.00020 -0.00020 2.04296 A22 1.72094 0.00000 0.00000 0.00019 0.00019 1.72113 A23 1.99319 0.00000 0.00000 0.00005 0.00005 1.99325 A24 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A25 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A26 1.91801 -0.00001 0.00000 -0.00011 -0.00011 1.91790 A27 1.56394 0.00000 0.00000 0.00007 0.00007 1.56401 A28 1.57199 0.00000 0.00000 0.00009 0.00009 1.57209 A29 1.72133 0.00000 0.00000 -0.00020 -0.00020 1.72113 A30 1.28220 0.00000 0.00000 0.00015 0.00015 1.28235 A31 2.04285 0.00000 0.00000 0.00011 0.00011 2.04296 A32 2.11015 0.00000 0.00000 -0.00002 -0.00002 2.11013 A33 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A34 1.99326 0.00000 0.00000 -0.00002 -0.00002 1.99325 D1 0.01214 0.00000 0.00000 0.00005 0.00005 0.01219 D2 2.97155 0.00000 0.00000 0.00005 0.00005 2.97159 D3 2.73954 0.00000 0.00000 -0.00001 -0.00001 2.73953 D4 -0.58424 0.00000 0.00000 -0.00001 -0.00001 -0.58425 D5 -1.91890 0.00000 0.00000 0.00018 0.00018 -1.91871 D6 1.04051 0.00000 0.00000 0.00018 0.00018 1.04069 D7 -3.08762 0.00000 0.00000 -0.00023 -0.00023 -3.08785 D8 1.04993 0.00000 0.00000 -0.00022 -0.00022 1.04971 D9 -0.94334 0.00000 0.00000 -0.00020 -0.00020 -0.94354 D10 -0.90857 0.00000 0.00000 -0.00025 -0.00025 -0.90882 D11 -3.05421 0.00000 0.00000 -0.00024 -0.00024 -3.05445 D12 1.23571 0.00000 0.00000 -0.00022 -0.00022 1.23549 D13 -2.96256 0.00000 0.00000 -0.00005 -0.00005 -2.96261 D14 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D15 0.00006 0.00000 0.00000 -0.00006 -0.00006 0.00000 D16 2.96265 0.00000 0.00000 -0.00004 -0.00004 2.96261 D17 -2.97161 0.00000 0.00000 0.00001 0.00001 -2.97159 D18 0.58434 0.00000 0.00000 -0.00009 -0.00009 0.58425 D19 -1.04085 0.00000 0.00000 0.00016 0.00016 -1.04069 D20 -0.01222 0.00000 0.00000 0.00003 0.00003 -0.01219 D21 -2.73946 0.00000 0.00000 -0.00007 -0.00007 -2.73953 D22 1.91854 0.00000 0.00000 0.00018 0.00018 1.91871 D23 -2.14236 0.00000 0.00000 0.00022 0.00022 -2.14214 D24 1.38480 0.00000 0.00000 0.00013 0.00013 1.38493 D25 -1.23530 0.00000 0.00000 -0.00019 -0.00019 -1.23549 D26 3.05470 0.00000 0.00000 -0.00025 -0.00025 3.05445 D27 0.90906 0.00000 0.00000 -0.00024 -0.00024 0.90882 D28 0.94371 0.00000 0.00000 -0.00017 -0.00017 0.94354 D29 -1.04948 0.00000 0.00000 -0.00023 -0.00023 -1.04971 D30 3.08807 0.00000 0.00000 -0.00021 -0.00021 3.08785 D31 -2.15281 0.00000 0.00000 -0.00022 -0.00022 -2.15304 D32 -0.00026 0.00000 0.00000 0.00026 0.00026 0.00000 D33 0.45658 0.00000 0.00000 0.00020 0.00020 0.45678 D34 1.78017 0.00000 0.00000 0.00026 0.00026 1.78043 D35 -1.78868 0.00000 0.00000 0.00021 0.00021 -1.78847 D36 -0.45697 0.00000 0.00000 0.00019 0.00019 -0.45678 D37 -0.00013 0.00000 0.00000 0.00013 0.00013 0.00000 D38 1.32346 0.00000 0.00000 0.00019 0.00019 1.32365 D39 -2.24539 0.00000 0.00000 0.00015 0.00015 -2.24525 D40 1.78837 0.00000 0.00000 0.00010 0.00010 1.78847 D41 2.24521 0.00000 0.00000 0.00004 0.00004 2.24525 D42 -2.71439 0.00000 0.00000 0.00010 0.00010 -2.71429 D43 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D44 -1.78067 0.00000 0.00000 0.00024 0.00024 -1.78043 D45 -1.32383 0.00000 0.00000 0.00018 0.00018 -1.32365 D46 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D47 2.71409 0.00000 0.00000 0.00020 0.00020 2.71429 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000463 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-5.603824D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0819 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0856 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1149 -DE/DX = 0.0 ! ! R5 R(3,14) 2.3328 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0819 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1146 -DE/DX = 0.0 ! ! R13 R(10,11) 2.3329 -DE/DX = 0.0 ! ! R14 R(10,13) 2.2756 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0833 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0828 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0833 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.9577 -DE/DX = 0.0 ! ! A3 A(2,1,14) 102.0705 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7665 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9231 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1407 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7139 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3414 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.342 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7125 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1412 -DE/DX = 0.0 ! ! A12 A(6,8,9) 120.9592 -DE/DX = 0.0 ! ! A13 A(6,8,10) 121.7632 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9268 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.366 -DE/DX = 0.0 ! ! A16 A(9,8,11) 102.0552 -DE/DX = 0.0 ! ! A17 A(8,10,13) 81.3419 -DE/DX = 0.0 ! ! A18 A(8,11,12) 90.0848 -DE/DX = 0.0 ! ! A19 A(8,11,13) 89.6132 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.8812 -DE/DX = 0.0 ! ! A21 A(10,11,12) 117.0649 -DE/DX = 0.0 ! ! A22 A(10,11,14) 98.6023 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2015 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6493 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.9026 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.894 -DE/DX = 0.0 ! ! A27 A(1,14,15) 89.607 -DE/DX = 0.0 ! ! A28 A(1,14,16) 90.0686 -DE/DX = 0.0 ! ! A29 A(3,14,11) 98.6251 -DE/DX = 0.0 ! ! A30 A(3,14,15) 73.4646 -DE/DX = 0.0 ! ! A31 A(3,14,16) 117.0467 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.9025 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.649 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2055 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 0.6953 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 170.2571 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 156.964 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -33.4743 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) -109.9448 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) 59.6169 -DE/DX = 0.0 ! ! D7 D(2,1,14,11) -176.9075 -DE/DX = 0.0 ! ! D8 D(2,1,14,15) 60.1564 -DE/DX = 0.0 ! ! D9 D(2,1,14,16) -54.0492 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) -52.0571 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -174.9932 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 70.8012 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) -169.7424 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0018 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0033 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) 169.7475 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -170.2605 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 33.4801 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) -59.6361 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) -0.7003 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) -156.9597 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) 109.9241 -DE/DX = 0.0 ! ! D23 D(6,8,10,13) -122.7482 -DE/DX = 0.0 ! ! D24 D(9,8,10,13) 79.343 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -70.7773 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 175.0212 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) 52.0853 -DE/DX = 0.0 ! ! D28 D(9,8,11,12) 54.0705 -DE/DX = 0.0 ! ! D29 D(9,8,11,13) -60.131 -DE/DX = 0.0 ! ! D30 D(9,8,11,14) 176.9331 -DE/DX = 0.0 ! ! D31 D(8,10,11,13) -123.3472 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) -0.0149 -DE/DX = 0.0 ! ! D33 D(8,11,14,3) 26.1601 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 101.9961 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -102.4838 -DE/DX = 0.0 ! ! D36 D(10,11,14,1) -26.1825 -DE/DX = 0.0 ! ! D37 D(10,11,14,3) -0.0075 -DE/DX = 0.0 ! ! D38 D(10,11,14,15) 75.8284 -DE/DX = 0.0 ! ! D39 D(10,11,14,16) -128.6515 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.466 -DE/DX = 0.0 ! ! D41 D(12,11,14,3) 128.641 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5231 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.003 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.0249 -DE/DX = 0.0 ! ! D45 D(13,11,14,3) -75.8499 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) -0.014 -DE/DX = 0.0 ! ! 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I DO NOT FEAR COMPUTERS. I FEAR THE LACK OF THEM. -- ISSAC ASIMOV Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 17:41:00 2016.