Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4380. 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 01-Nov-2016 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq rpm6 scrf geom=connectivity gfprint int egral=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=3900000,70=2201,71=2,72=1,75=-5,116=1,140=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=3900000,70=2205,71=1,75=-5,116=1,135=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; -- TS -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.26064 0.70488 -0.28507 C -1.25982 -0.70623 -0.2851 H -1.84706 1.22186 -1.04417 H -1.84567 -1.22385 -1.04419 C -0.37878 -1.41042 0.50967 H -0.26455 -2.48078 0.40082 H -0.06361 -1.04033 1.48031 C -0.38047 1.41005 0.50976 H -0.2673 2.48051 0.4009 H -0.0648 1.04022 1.48034 C 1.45683 -0.69011 -0.2539 H 1.98471 -1.24578 0.51098 H 1.29368 -1.24258 -1.17138 C 1.45608 0.69164 -0.25411 H 1.29204 1.24367 -1.17168 H 1.98336 1.24818 0.51053 Add virtual bond connecting atoms C11 and C5 Dist= 4.00D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.00D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4111 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0897 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.0897 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3798 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0856 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3416 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7124 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.1413 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3422 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.7121 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.1409 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 120.9561 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 121.7647 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 99.9305 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.364 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 102.065 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 87.4041 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 120.9597 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.7647 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 99.921 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3668 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 102.0595 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.4028 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 89.6172 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.0785 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8909 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.202 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9005 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.6477 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8838 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.0763 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.6114 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.6493 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9052 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.2018 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0027 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.7388 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -169.7441 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.0026 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 170.2531 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -33.4792 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 59.6272 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 0.6957 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 156.9634 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -109.9302 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -170.264 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 33.4878 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -59.6261 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.7065 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -156.9547 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 109.9314 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) 174.999 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) -70.799 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 52.0615 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -60.1515 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 54.0505 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 176.9109 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 53.1927 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 167.3947 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -69.7449 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) -52.0824 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 70.7772 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -175.021 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.9301 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -54.0706 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 60.1313 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.7233 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -167.4172 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -53.2153 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0121 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -102.4598 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 102.023 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -102.0086 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.5195 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0022 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.4908 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.019 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.4983 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260638 0.704881 -0.285066 2 6 0 -1.259821 -0.706225 -0.285101 3 1 0 -1.847055 1.221857 -1.044167 4 1 0 -1.845669 -1.223851 -1.044193 5 6 0 -0.378781 -1.410419 0.509666 6 1 0 -0.264550 -2.480782 0.400820 7 1 0 -0.063606 -1.040334 1.480308 8 6 0 -0.380468 1.410049 0.509761 9 1 0 -0.267302 2.480511 0.400902 10 1 0 -0.064802 1.040222 1.480338 11 6 0 1.456826 -0.690111 -0.253896 12 1 0 1.984710 -1.245784 0.510980 13 1 0 1.293679 -1.242579 -1.171383 14 6 0 1.456081 0.691640 -0.254106 15 1 0 1.292039 1.243673 -1.171684 16 1 0 1.983362 1.248183 0.510532 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411106 0.000000 3 H 1.089671 2.153724 0.000000 4 H 2.153728 1.089667 2.445708 0.000000 5 C 2.425647 1.379774 3.391033 2.145005 0.000000 6 H 3.407503 2.147115 4.278066 2.483521 1.081930 7 H 2.755940 2.158525 3.830297 3.095567 1.085562 8 C 1.379750 2.425630 2.144991 3.391020 2.820469 9 H 2.147121 3.407489 2.483557 4.278065 3.894046 10 H 2.158501 2.755889 3.095568 3.830244 2.654511 11 C 3.054764 2.716874 3.898176 3.437429 2.114550 12 H 3.869246 3.384058 4.815616 4.134108 2.369218 13 H 3.332070 2.755637 3.994226 3.141979 2.377229 14 C 2.716928 3.054687 3.437446 3.898063 2.892874 15 H 2.755458 3.331684 3.141759 3.993763 3.558480 16 H 3.384034 3.869235 4.133990 4.815558 3.556386 6 7 8 9 10 6 H 0.000000 7 H 1.811233 0.000000 8 C 3.894082 2.654570 0.000000 9 H 4.961294 3.688219 1.081918 0.000000 10 H 3.688188 2.080556 1.085558 1.811248 0.000000 11 C 2.568714 2.332774 2.893008 3.668000 2.883916 12 H 2.568370 2.275391 3.556335 4.355336 3.219624 13 H 2.536345 2.985731 3.558855 4.332452 3.753435 14 C 3.667937 2.883986 2.114833 2.568880 2.333000 15 H 4.332125 3.753335 2.377439 2.536600 2.985905 16 H 4.355494 3.219915 2.369366 2.568295 2.275686 11 12 13 14 15 11 C 0.000000 12 H 1.082806 0.000000 13 H 1.083338 1.818758 0.000000 14 C 1.381751 2.149050 2.146852 0.000000 15 H 2.146861 3.083593 2.486253 1.083328 0.000000 16 H 2.149087 2.493967 3.083569 1.082791 1.818735 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.260639 -0.704880 -0.285066 2 6 0 1.259820 0.706226 -0.285101 3 1 0 1.847056 -1.221855 -1.044167 4 1 0 1.845668 1.223853 -1.044193 5 6 0 0.378780 1.410419 0.509666 6 1 0 0.264548 2.480782 0.400820 7 1 0 0.063605 1.040334 1.480308 8 6 0 0.380469 -1.410049 0.509761 9 1 0 0.267304 -2.480511 0.400902 10 1 0 0.064803 -1.040222 1.480338 11 6 0 -1.456827 0.690110 -0.253896 12 1 0 -1.984711 1.245782 0.510980 13 1 0 -1.293680 1.242578 -1.171383 14 6 0 -1.456080 -0.691641 -0.254106 15 1 0 -1.292038 -1.243674 -1.171684 16 1 0 -1.983361 -1.248185 0.510532 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992166 3.8662164 2.4556844 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.382261832874 -1.332029546055 -0.538696710878 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.380715403888 1.334574336955 -0.538762851293 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.490430286777 -2.308971554949 -1.973189708078 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.487806753989 2.312746763578 -1.973238840957 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 C5 Shell 5 SP 6 bf 11 - 14 0.715789832833 2.665306566277 0.963129118162 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 H6 Shell 6 S 6 bf 15 - 15 0.499922613382 4.687999294831 0.757439987502 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 H7 Shell 7 S 6 bf 16 - 16 0.120196060528 1.965946706928 2.797376671239 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 0.718982843172 -2.664605517272 0.963308642145 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 0.505132009360 -4.687485735247 0.757594945045 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 0.122459892543 -1.965734335064 2.797433363023 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 -2.753003397027 1.304118433305 -0.479793947316 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.750560580376 2.354187279007 0.965612218301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.444701235312 2.348131942157 -2.213593107799 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 -2.751593080803 -1.307012539203 -0.480190789804 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.441597639603 -2.350203432248 -2.214161915365 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.748008770904 -2.358727333035 0.964765620993 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 144.0472049827 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.260639 -0.704880 -0.285066 2 C 2 1.9255 1.100 1.259820 0.706226 -0.285101 3 H 3 1.4430 1.100 1.847056 -1.221855 -1.044167 4 H 4 1.4430 1.100 1.845668 1.223853 -1.044193 5 C 5 1.9255 1.100 0.378780 1.410419 0.509666 6 H 6 1.4430 1.100 0.264548 2.480782 0.400820 7 H 7 1.4430 1.100 0.063605 1.040334 1.480308 8 C 8 1.9255 1.100 0.380469 -1.410049 0.509761 9 H 9 1.4430 1.100 0.267304 -2.480511 0.400902 10 H 10 1.4430 1.100 0.064803 -1.040222 1.480338 11 C 11 1.9255 1.100 -1.456827 0.690110 -0.253896 12 H 12 1.4430 1.100 -1.984711 1.245782 0.510980 13 H 13 1.4430 1.100 -1.293680 1.242578 -1.171383 14 C 14 1.9255 1.100 -1.456080 -0.691641 -0.254106 15 H 15 1.4430 1.100 -1.292038 -1.243674 -1.171684 16 H 16 1.4430 1.100 -1.983361 -1.248185 0.510532 ------------------------------------------------------------------------------ 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=4701123. 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. Inv3: Mode=1 IEnd= 4406832. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 3.71D-15 for 919 282. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 635. Iteration 1 A^-1*A deviation from orthogonality is 1.13D-13 for 1183 1130. Error on total polarization charges = 0.00016 SCF Done: E(RPM6) = 0.111364129065 A.U. after 16 cycles NFock= 15 Conv=0.24D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=4800743. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.66D-02 Max=1.27D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=3.10D-03 Max=3.65D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.60D-04 Max=3.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=6.43D-05 Max=4.85D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=9.59D-06 Max=8.24D-05 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=1.82D-06 Max=2.02D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.30D-07 Max=3.83D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 40 RMS=4.81D-08 Max=3.46D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 0 RMS=6.84D-09 Max=4.57D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.06069 -0.95575 -0.92906 -0.80859 -0.75415 Alpha occ. eigenvalues -- -0.65873 -0.62197 -0.59081 -0.53321 -0.51477 Alpha occ. eigenvalues -- -0.50384 -0.46660 -0.46364 -0.44319 -0.43156 Alpha occ. eigenvalues -- -0.33125 -0.32984 Alpha virt. eigenvalues -- 0.01377 0.02596 0.09388 0.18140 0.19072 Alpha virt. eigenvalues -- 0.20675 0.20812 0.21396 0.21540 0.22223 Alpha virt. eigenvalues -- 0.22764 0.23287 0.23638 0.23694 0.24180 Alpha virt. eigenvalues -- 0.24262 0.24689 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06069 -0.95575 -0.92906 -0.80859 -0.75415 1 1 C 1S 0.42205 -0.30304 -0.28899 -0.26909 0.18293 2 1PX -0.08877 -0.01663 0.08282 -0.15135 0.01708 3 1PY 0.06890 -0.06936 0.20571 -0.20510 -0.12091 4 1PZ 0.05941 -0.01194 -0.06512 0.17833 0.00865 5 2 C 1S 0.42204 -0.30288 0.28914 -0.26916 -0.18285 6 1PX -0.08870 -0.01676 -0.08305 -0.15158 -0.01686 7 1PY -0.06900 0.06946 0.20558 0.20489 -0.12101 8 1PZ 0.05942 -0.01190 0.06512 0.17830 -0.00872 9 3 H 1S 0.13906 -0.12316 -0.13567 -0.18318 0.11908 10 4 H 1S 0.13906 -0.12309 0.13573 -0.18322 -0.11901 11 5 C 1S 0.34920 -0.08826 0.47053 0.36944 -0.03952 12 1PX 0.04239 -0.11777 0.05744 -0.05716 -0.16498 13 1PY -0.09884 0.03944 0.01038 0.08366 0.02325 14 1PZ -0.05801 0.03495 -0.05798 0.12014 0.05033 15 6 H 1S 0.12074 -0.01580 0.22544 0.21532 0.00851 16 7 H 1S 0.16084 -0.00733 0.17442 0.23558 0.03465 17 8 C 1S 0.34917 -0.08856 -0.47047 0.36949 0.03939 18 1PX 0.04228 -0.11773 -0.05739 -0.05703 0.16493 19 1PY 0.09889 -0.03958 0.01032 -0.08371 0.02346 20 1PZ -0.05802 0.03499 0.05798 0.12012 -0.05037 21 9 H 1S 0.12072 -0.01594 -0.22543 0.21535 -0.00860 22 10 H 1S 0.16083 -0.00745 -0.17441 0.23559 -0.03473 23 11 C 1S 0.27607 0.50716 0.11843 -0.12728 0.40957 24 1PX 0.04605 -0.04448 0.03287 0.05755 -0.03666 25 1PY -0.06290 -0.14490 0.08466 0.08318 0.27852 26 1PZ 0.01209 -0.00605 0.01071 0.06245 -0.00407 27 12 H 1S 0.11218 0.20975 0.07836 -0.01857 0.28830 28 13 H 1S 0.11857 0.19718 0.08162 -0.05907 0.27287 29 14 C 1S 0.27605 0.50708 -0.11875 -0.12743 -0.40955 30 1PX 0.04598 -0.04465 -0.03291 0.05763 0.03631 31 1PY 0.06296 0.14491 0.08452 -0.08303 0.27859 32 1PZ 0.01211 -0.00602 -0.01069 0.06243 0.00414 33 15 H 1S 0.11857 0.19712 -0.08174 -0.05917 -0.27286 34 16 H 1S 0.11217 0.20970 -0.07849 -0.01867 -0.28832 6 7 8 9 10 O O O O O Eigenvalues -- -0.65873 -0.62197 -0.59081 -0.53321 -0.51477 1 1 C 1S -0.27994 0.00140 0.02434 -0.02049 -0.02023 2 1PX -0.07210 0.12990 0.20869 0.18381 0.14408 3 1PY 0.16638 -0.30017 0.03740 0.28848 -0.05252 4 1PZ 0.11866 -0.23279 -0.13162 -0.15868 -0.07051 5 2 C 1S 0.27996 0.00141 0.02436 -0.02050 -0.02022 6 1PX 0.07192 0.12956 0.20876 0.18416 0.14392 7 1PY 0.16643 0.30031 -0.03715 -0.28827 0.05267 8 1PZ -0.11867 -0.23280 -0.13160 -0.15868 -0.07037 9 3 H 1S -0.26003 0.24488 0.13804 0.04437 0.10225 10 4 H 1S 0.26003 0.24488 0.13805 0.04437 0.10214 11 5 C 1S -0.24170 0.06092 -0.00798 -0.00286 0.02929 12 1PX 0.14830 0.01535 -0.08318 -0.24104 -0.01091 13 1PY -0.11796 0.34477 0.09895 0.04919 0.04852 14 1PZ -0.25232 -0.15520 0.15969 0.30408 0.15318 15 6 H 1S -0.18685 0.26106 0.05827 0.03726 0.03345 16 7 H 1S -0.24376 -0.14631 0.10555 0.23475 0.10892 17 8 C 1S 0.24169 0.06094 -0.00798 -0.00284 0.02925 18 1PX -0.14819 0.01573 -0.08309 -0.24097 -0.01093 19 1PY -0.11810 -0.34477 -0.09907 -0.04943 -0.04877 20 1PZ 0.25233 -0.15517 0.15964 0.30412 0.15311 21 9 H 1S 0.18685 0.26107 0.05830 0.03725 0.03361 22 10 H 1S 0.24377 -0.14631 0.10551 0.23478 0.10882 23 11 C 1S 0.14410 0.00997 -0.00152 -0.02141 0.02069 24 1PX -0.03198 -0.00517 -0.20031 0.10920 0.11791 25 1PY 0.09365 0.09586 0.04201 0.19879 -0.55826 26 1PZ -0.05028 -0.13605 0.42664 -0.22085 -0.03622 27 12 H 1S 0.07720 -0.02121 0.28061 -0.07060 -0.25677 28 13 H 1S 0.12520 0.11891 -0.24210 0.20060 -0.16638 29 14 C 1S -0.14408 0.00997 -0.00151 -0.02140 0.02071 30 1PX 0.03182 -0.00506 -0.20030 0.10945 0.11729 31 1PY 0.09375 -0.09581 -0.04237 -0.19862 0.55839 32 1PZ 0.05030 -0.13604 0.42660 -0.22094 -0.03613 33 15 H 1S -0.12522 0.11887 -0.24210 0.20064 -0.16630 34 16 H 1S -0.07722 -0.02119 0.28061 -0.07060 -0.25683 11 12 13 14 15 O O O O O Eigenvalues -- -0.50384 -0.46660 -0.46364 -0.44319 -0.43156 1 1 C 1S 0.06335 0.02421 -0.06572 0.04567 -0.01991 2 1PX -0.14482 0.28973 -0.25100 0.03645 -0.14628 3 1PY 0.00418 -0.17439 0.02457 0.38821 -0.00603 4 1PZ 0.20461 0.28486 0.20474 0.19278 0.13522 5 2 C 1S -0.06336 0.02421 0.06572 0.04571 0.01987 6 1PX 0.14503 0.28934 0.25115 0.03712 0.14620 7 1PY 0.00445 0.17472 0.02512 -0.38816 -0.00561 8 1PZ -0.20452 0.28506 -0.20461 0.19264 -0.13546 9 3 H 1S -0.12969 0.04792 -0.27091 -0.22262 -0.15952 10 4 H 1S 0.12977 0.04773 0.27101 -0.22241 0.15970 11 5 C 1S -0.04941 -0.00774 -0.05142 0.00708 -0.00946 12 1PX -0.09037 0.31247 -0.11341 0.06670 -0.10416 13 1PY 0.48516 -0.03877 -0.01679 0.33378 -0.05876 14 1PZ -0.11417 0.22406 0.29772 -0.04601 0.23724 15 6 H 1S 0.34626 -0.07866 -0.05678 0.27236 -0.06288 16 7 H 1S -0.18211 0.08556 0.20330 -0.16199 0.18452 17 8 C 1S 0.04942 -0.00776 0.05140 0.00710 0.00947 18 1PX 0.08996 0.31231 0.11362 0.06714 0.10405 19 1PY 0.48524 0.03894 -0.01655 -0.33374 -0.05835 20 1PZ 0.11433 0.22410 -0.29760 -0.04636 -0.23722 21 9 H 1S -0.34626 -0.07855 0.05664 0.27242 0.06265 22 10 H 1S 0.18221 0.08554 -0.20322 -0.16225 -0.18435 23 11 C 1S -0.02302 0.01070 0.00010 0.00351 -0.00151 24 1PX 0.00016 -0.30332 -0.11889 -0.15950 0.15962 25 1PY -0.00413 0.03586 -0.00089 -0.10975 -0.00213 26 1PZ -0.04387 -0.19005 0.26928 -0.04418 -0.37745 27 12 H 1S -0.03426 0.02544 0.20438 -0.00976 -0.28255 28 13 H 1S 0.02287 0.09290 -0.19828 -0.03368 0.27937 29 14 C 1S 0.02305 0.01070 -0.00009 0.00352 0.00150 30 1PX -0.00026 -0.30331 0.11886 -0.15968 -0.15946 31 1PY -0.00384 -0.03614 -0.00076 0.10959 -0.00243 32 1PZ 0.04382 -0.18985 -0.26938 -0.04392 0.37747 33 15 H 1S -0.02295 0.09269 0.19838 -0.03387 -0.27938 34 16 H 1S 0.03416 0.02559 -0.20437 -0.00961 0.28249 16 17 18 19 20 O O V V V Eigenvalues -- -0.33125 -0.32984 0.01377 0.02596 0.09388 1 1 C 1S -0.00034 0.00596 -0.00452 -0.01897 0.05488 2 1PX 0.21426 0.33748 -0.22420 -0.34925 0.29392 3 1PY -0.03497 -0.02228 0.04771 0.00800 -0.00107 4 1PZ 0.26081 0.29172 -0.20546 -0.29828 0.29067 5 2 C 1S 0.00048 0.00596 -0.00454 0.01896 -0.05488 6 1PX -0.20630 0.34234 -0.22488 0.34871 -0.29393 7 1PY -0.03473 0.02350 -0.04801 0.00831 -0.00143 8 1PZ -0.25395 0.29772 -0.20609 0.29781 -0.29072 9 3 H 1S -0.05434 -0.00593 -0.03337 0.01153 -0.00138 10 4 H 1S 0.05417 -0.00719 -0.03334 -0.01160 0.00136 11 5 C 1S 0.05703 -0.04504 -0.08056 -0.01767 -0.04883 12 1PX -0.46538 0.03326 0.48168 -0.04096 0.34998 13 1PY -0.16096 0.03869 0.14516 0.00427 0.09821 14 1PZ -0.26284 -0.04481 0.28410 -0.02777 0.18108 15 6 H 1S -0.04161 0.00878 0.00668 -0.00135 -0.02161 16 7 H 1S 0.00761 -0.09786 0.00997 -0.07249 0.01395 17 8 C 1S -0.05802 -0.04369 -0.08056 0.01748 0.04876 18 1PX 0.46628 0.02255 0.48183 0.04212 -0.34995 19 1PY -0.16134 -0.03494 -0.14466 0.00396 0.09779 20 1PZ 0.26176 -0.05084 0.28409 0.02846 -0.18102 21 9 H 1S 0.04182 0.00783 0.00665 0.00135 0.02163 22 10 H 1S -0.00991 -0.09762 0.00980 0.07248 -0.01395 23 11 C 1S -0.02533 0.07515 0.04622 0.06785 0.05977 24 1PX 0.22270 0.47670 0.21545 0.48087 0.35856 25 1PY -0.02157 0.10053 0.04291 0.06943 0.05883 26 1PZ 0.11014 0.18577 0.09180 0.19382 0.15042 27 12 H 1S -0.05199 0.01072 0.04874 -0.04237 0.00055 28 13 H 1S -0.07509 0.02367 0.04308 -0.03135 -0.00254 29 14 C 1S 0.02707 0.07451 0.04636 -0.06770 -0.05972 30 1PX -0.21163 0.48184 0.21674 -0.48044 -0.35850 31 1PY -0.02409 -0.09952 -0.04287 0.06883 0.05843 32 1PZ -0.10585 0.18836 0.09235 -0.19366 -0.15044 33 15 H 1S 0.07556 0.02190 0.04296 0.03140 0.00253 34 16 H 1S 0.05222 0.00956 0.04864 0.04249 -0.00051 21 22 23 24 25 V V V V V Eigenvalues -- 0.18140 0.19072 0.20675 0.20812 0.21396 1 1 C 1S 0.14507 0.07609 -0.00649 0.02507 0.24982 2 1PX 0.05825 -0.29956 0.00594 -0.00028 -0.06607 3 1PY 0.57601 -0.06482 -0.03445 -0.01780 -0.15856 4 1PZ -0.04901 0.29837 0.00623 0.00232 0.06097 5 2 C 1S -0.14503 0.07618 0.00648 0.02508 0.25030 6 1PX -0.05900 -0.29967 -0.00588 -0.00028 -0.06651 7 1PY 0.57597 0.06435 -0.03447 0.01769 0.15838 8 1PZ 0.04905 0.29834 -0.00626 0.00229 0.06114 9 3 H 1S 0.11110 0.31025 -0.01263 -0.02356 -0.18420 10 4 H 1S -0.11105 0.31025 0.01262 -0.02354 -0.18429 11 5 C 1S -0.04652 -0.15395 0.02731 -0.01723 -0.16306 12 1PX -0.13198 -0.22101 0.00040 -0.00811 -0.10593 13 1PY 0.21676 0.09766 0.00243 0.03971 0.38932 14 1PZ 0.03157 0.30618 0.00380 -0.01731 -0.08454 15 6 H 1S -0.23533 0.04442 -0.02689 -0.02885 -0.27527 16 7 H 1S 0.07374 -0.19221 -0.01660 0.03776 0.29990 17 8 C 1S 0.04648 -0.15392 -0.02722 -0.01731 -0.16280 18 1PX 0.13169 -0.22091 -0.00038 -0.00808 -0.10527 19 1PY 0.21684 -0.09794 0.00244 -0.03969 -0.38931 20 1PZ -0.03151 0.30615 -0.00377 -0.01726 -0.08479 21 9 H 1S 0.23531 0.04434 0.02684 -0.02876 -0.27537 22 10 H 1S -0.07377 -0.19218 0.01652 0.03774 0.29998 23 11 C 1S -0.01047 0.00235 -0.21927 -0.01338 -0.02026 24 1PX 0.00037 0.01227 -0.06495 0.16955 0.00084 25 1PY 0.02179 0.00134 0.62841 -0.01092 -0.01902 26 1PZ -0.00041 -0.00457 -0.02808 -0.40006 0.04760 27 12 H 1S -0.00856 0.00620 -0.15432 0.40255 -0.02412 28 13 H 1S -0.00268 -0.00692 -0.15818 -0.37805 0.06693 29 14 C 1S 0.01048 0.00235 0.21937 -0.01287 -0.02022 30 1PX -0.00039 0.01228 0.06384 0.16977 0.00074 31 1PY 0.02179 -0.00128 0.62840 0.01266 0.01891 32 1PZ 0.00041 -0.00457 0.02919 -0.39988 0.04760 33 15 H 1S 0.00267 -0.00691 0.15899 -0.37764 0.06686 34 16 H 1S 0.00855 0.00623 0.15333 0.40284 -0.02420 26 27 28 29 30 V V V V V Eigenvalues -- 0.21540 0.22223 0.22764 0.23287 0.23638 1 1 C 1S 0.37423 -0.32138 -0.00861 -0.07052 0.13592 2 1PX -0.24571 -0.14925 -0.05107 -0.04075 -0.08837 3 1PY -0.01655 -0.05430 -0.02276 0.00298 0.27344 4 1PZ 0.16967 0.17415 0.07339 0.06907 0.11431 5 2 C 1S -0.37399 0.32125 -0.00874 0.07063 -0.13514 6 1PX 0.24563 0.14932 -0.05111 0.04075 0.08823 7 1PY -0.01612 -0.05423 0.02279 0.00312 0.27417 8 1PZ -0.16955 -0.17413 0.07343 -0.06908 -0.11465 9 3 H 1S -0.06344 0.40581 0.05799 0.10855 0.12733 10 4 H 1S 0.06332 -0.40567 0.05808 -0.10867 -0.12836 11 5 C 1S 0.22588 -0.14438 -0.38787 0.01872 -0.17335 12 1PX 0.22884 0.03290 0.05620 0.00864 0.04911 13 1PY -0.05144 0.11492 -0.15961 0.01740 -0.37629 14 1PZ -0.32797 -0.16560 -0.14702 0.01805 0.02071 15 6 H 1S -0.14663 -0.01745 0.39434 -0.00796 0.43699 16 7 H 1S 0.17542 0.31664 0.31203 -0.01036 0.00137 17 8 C 1S -0.22604 0.14440 -0.38783 -0.01892 0.17320 18 1PX -0.22890 -0.03297 0.05606 -0.00866 -0.04906 19 1PY -0.05211 0.11498 0.15954 0.01745 -0.37606 20 1PZ 0.32792 0.16551 -0.14699 -0.01806 -0.02010 21 9 H 1S 0.14631 0.01751 0.39422 0.00815 -0.43662 22 10 H 1S -0.17515 -0.31661 0.31202 0.01048 -0.00184 23 11 C 1S 0.01176 -0.07971 -0.10325 0.47408 -0.02148 24 1PX -0.02179 0.03393 0.02497 -0.11602 -0.00856 25 1PY -0.00872 0.01631 -0.07074 -0.01549 0.03732 26 1PZ -0.00237 -0.01047 0.01384 0.01614 0.03286 27 12 H 1S -0.00697 0.06523 0.08837 -0.38437 -0.02913 28 13 H 1S -0.00653 0.03654 0.10150 -0.29866 0.02004 29 14 C 1S -0.01180 0.07969 -0.10307 -0.47400 0.02162 30 1PX 0.02178 -0.03394 0.02486 0.11598 0.00851 31 1PY -0.00867 0.01628 0.07092 -0.01541 0.03724 32 1PZ 0.00246 0.01051 0.01382 -0.01616 -0.03289 33 15 H 1S 0.00665 -0.03649 0.10141 0.29857 -0.02019 34 16 H 1S 0.00693 -0.06523 0.08833 0.38429 0.02901 31 32 33 34 V V V V Eigenvalues -- 0.23694 0.24180 0.24262 0.24689 1 1 C 1S -0.29011 -0.01899 0.01429 -0.06725 2 1PX -0.06822 0.00314 0.03696 -0.18505 3 1PY 0.23846 -0.02311 -0.01190 0.04189 4 1PZ 0.12848 -0.00293 -0.02664 0.24605 5 2 C 1S -0.29048 0.01897 0.01430 0.06728 6 1PX -0.06777 -0.00308 0.03697 0.18500 7 1PY -0.23782 -0.02313 0.01199 0.04212 8 1PZ 0.12822 0.00291 -0.02667 -0.24604 9 3 H 1S 0.38914 0.00258 -0.04583 0.26777 10 4 H 1S 0.38887 -0.00259 -0.04588 -0.26780 11 5 C 1S 0.09043 0.01062 0.10655 0.31961 12 1PX 0.12428 -0.00475 -0.04635 -0.03289 13 1PY 0.15679 0.02626 -0.00693 -0.07277 14 1PZ -0.23259 -0.00408 0.05649 0.18275 15 6 H 1S -0.21260 -0.03154 -0.06897 -0.12336 16 7 H 1S 0.18199 0.00423 -0.13037 -0.39758 17 8 C 1S 0.09083 -0.01045 0.10655 -0.31969 18 1PX 0.12435 0.00467 -0.04635 0.03299 19 1PY -0.15763 0.02625 0.00684 -0.07277 20 1PZ -0.23272 0.00411 0.05644 -0.18274 21 9 H 1S -0.21372 0.03140 -0.06902 0.12339 22 10 H 1S 0.18210 -0.00438 -0.13032 0.39764 23 11 C 1S -0.04006 -0.06224 -0.35865 -0.06577 24 1PX 0.00392 -0.17575 0.05668 -0.00504 25 1PY -0.02958 0.00255 -0.27269 -0.01913 26 1PZ 0.00552 0.45401 0.03595 -0.01349 27 12 H 1S 0.03762 -0.30999 0.34324 0.06822 28 13 H 1S 0.03931 0.40031 0.36255 0.04907 29 14 C 1S -0.04018 0.06181 -0.35885 0.06578 30 1PX 0.00391 0.17590 0.05615 0.00506 31 1PY 0.02968 0.00322 0.27282 -0.01914 32 1PZ 0.00550 -0.45400 0.03656 0.01348 33 15 H 1S 0.03941 -0.39994 0.36314 -0.04908 34 16 H 1S 0.03779 0.31046 0.34301 -0.06822 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10116 2 1PX 0.05421 1.01767 3 1PY -0.03011 -0.02791 0.99443 4 1PZ -0.03359 0.00038 0.02228 1.05807 5 2 C 1S 0.28472 0.01620 0.48739 0.03079 1.10116 6 1PX 0.01675 0.36963 0.01395 0.24238 0.05418 7 1PY -0.48737 -0.01276 -0.64849 -0.01605 0.03017 8 1PZ 0.03081 0.24239 0.01638 0.31126 -0.03358 9 3 H 1S 0.56711 0.42543 -0.37955 -0.56418 -0.01921 10 4 H 1S -0.01921 -0.00779 -0.01959 -0.00997 0.56712 11 5 C 1S -0.00239 -0.00659 -0.00698 -0.01550 0.29819 12 1PX -0.00281 -0.00376 -0.02606 -0.02609 0.33437 13 1PY 0.01321 0.01748 0.01585 0.00017 -0.25617 14 1PZ -0.00969 -0.01866 -0.00032 -0.01821 -0.27046 15 6 H 1S 0.04877 0.00295 0.06692 0.00959 -0.01378 16 7 H 1S -0.01652 -0.03897 -0.01700 -0.03440 0.00110 17 8 C 1S 0.29821 -0.36367 -0.23866 0.25160 -0.00239 18 1PX 0.33407 0.19619 -0.30612 0.62688 -0.00280 19 1PY 0.25653 -0.34416 -0.06701 0.12800 -0.01321 20 1PZ -0.27049 0.51653 0.18135 0.07614 -0.00969 21 9 H 1S -0.01378 0.01595 0.00239 -0.00327 0.04877 22 10 H 1S 0.00110 0.02964 0.00706 -0.00069 -0.01652 23 11 C 1S -0.00626 0.03890 -0.00585 0.02909 -0.00170 24 1PX -0.01309 0.21659 -0.02324 0.17295 -0.00236 25 1PY -0.00014 0.02916 -0.00586 0.02451 -0.00061 26 1PZ -0.00538 0.08633 -0.01106 0.06746 0.00574 27 12 H 1S 0.00196 -0.00893 0.00202 -0.00744 0.00803 28 13 H 1S 0.00158 -0.00294 -0.00109 -0.00141 0.00077 29 14 C 1S -0.00170 0.02116 -0.00445 0.02391 -0.00626 30 1PX -0.00235 -0.00961 -0.00106 -0.01483 -0.01309 31 1PY 0.00060 -0.02381 0.00611 -0.02099 0.00012 32 1PZ 0.00574 0.00202 -0.00816 0.00280 -0.00538 33 15 H 1S 0.00077 0.02838 -0.00425 0.02089 0.00158 34 16 H 1S 0.00802 0.03173 -0.00792 0.03358 0.00196 6 7 8 9 10 6 1PX 1.01762 7 1PY 0.02795 0.99450 8 1PZ 0.00042 -0.02227 1.05810 9 3 H 1S -0.00781 0.01959 -0.00997 0.86042 10 4 H 1S 0.42501 0.38002 -0.56417 -0.01507 0.86042 11 5 C 1S -0.36399 0.23824 0.25154 0.03964 -0.01250 12 1PX 0.19537 0.30646 0.62701 0.05923 -0.01428 13 1PY 0.34446 -0.06629 -0.12730 -0.02661 0.00642 14 1PZ 0.51670 -0.18073 0.07616 -0.01976 0.02020 15 6 H 1S 0.01596 -0.00236 -0.00326 -0.01267 -0.01964 16 7 H 1S 0.02965 -0.00702 -0.00068 0.00739 0.07743 17 8 C 1S -0.00660 0.00697 -0.01550 -0.01250 0.03964 18 1PX -0.00377 0.02604 -0.02610 -0.01427 0.05919 19 1PY -0.01750 0.01585 -0.00019 -0.00643 0.02668 20 1PZ -0.01866 0.00029 -0.01822 0.02020 -0.01976 21 9 H 1S 0.00303 -0.06692 0.00960 -0.01964 -0.01267 22 10 H 1S -0.03899 0.01696 -0.03439 0.07743 0.00739 23 11 C 1S 0.02117 0.00448 0.02391 0.00348 0.00420 24 1PX -0.00963 0.00103 -0.01486 0.00317 0.02547 25 1PY 0.02380 0.00614 0.02098 0.00009 0.00146 26 1PZ 0.00201 0.00816 0.00279 0.00158 0.00864 27 12 H 1S 0.03171 0.00797 0.03359 0.00251 0.00017 28 13 H 1S 0.02842 0.00429 0.02093 0.00310 0.00668 29 14 C 1S 0.03889 0.00589 0.02908 0.00420 0.00348 30 1PX 0.21667 0.02352 0.17305 0.02547 0.00317 31 1PY -0.02893 -0.00587 -0.02434 -0.00143 -0.00009 32 1PZ 0.08637 0.01117 0.06751 0.00865 0.00158 33 15 H 1S -0.00294 0.00108 -0.00141 0.00668 0.00310 34 16 H 1S -0.00892 -0.00203 -0.00744 0.00017 0.00251 11 12 13 14 15 11 5 C 1S 1.12561 12 1PX -0.02990 0.97693 13 1PY 0.03214 0.00170 1.09149 14 1PZ 0.03740 -0.02703 -0.05125 1.07093 15 6 H 1S 0.55299 -0.07347 0.80579 -0.10582 0.86061 16 7 H 1S 0.55212 -0.24622 -0.30657 0.70717 -0.00492 17 8 C 1S -0.03372 0.04142 0.02962 0.01849 0.01343 18 1PX 0.04148 -0.22849 -0.07262 -0.12699 -0.01312 19 1PY -0.02958 0.07233 0.02723 0.04453 0.00992 20 1PZ 0.01851 -0.12694 -0.04468 -0.11430 -0.00229 21 9 H 1S 0.01343 -0.01310 -0.00993 -0.00229 0.00220 22 10 H 1S 0.00443 0.00069 -0.01607 0.00351 0.00059 23 11 C 1S 0.01375 -0.10969 -0.04856 -0.06699 -0.00495 24 1PX 0.13476 -0.40058 -0.14986 -0.22195 -0.00236 25 1PY 0.01958 -0.08688 -0.01772 -0.05045 0.00118 26 1PZ 0.04805 -0.17426 -0.05823 -0.09440 -0.00020 27 12 H 1S -0.00018 -0.02631 -0.00071 -0.01311 0.00683 28 13 H 1S 0.00677 -0.01464 -0.00293 -0.01119 0.00623 29 14 C 1S -0.00407 -0.00983 0.00384 -0.01323 0.00897 30 1PX -0.03212 0.00383 0.00639 -0.02109 -0.00557 31 1PY 0.00092 0.02316 0.01047 0.01487 0.01364 32 1PZ -0.01379 0.00088 0.00231 -0.01109 -0.00222 33 15 H 1S 0.00881 -0.03340 -0.01350 -0.01836 -0.00233 34 16 H 1S 0.00893 -0.03416 -0.01418 -0.02063 -0.00193 16 17 18 19 20 16 7 H 1S 0.84745 17 8 C 1S 0.00443 1.12561 18 1PX 0.00066 -0.02986 0.97698 19 1PY 0.01607 -0.03217 -0.00183 1.09150 20 1PZ 0.00350 0.03741 -0.02708 0.05121 1.07093 21 9 H 1S 0.00059 0.55300 -0.07263 -0.80586 -0.10580 22 10 H 1S 0.04891 0.55213 -0.24662 0.30635 0.70713 23 11 C 1S 0.00553 -0.00408 -0.00983 -0.00385 -0.01323 24 1PX 0.02365 -0.03210 0.00387 -0.00640 -0.02106 25 1PY -0.00115 -0.00096 -0.02316 0.01044 -0.01489 26 1PZ 0.01296 -0.01378 0.00090 -0.00231 -0.01107 27 12 H 1S 0.00624 0.00892 -0.03416 0.01413 -0.02062 28 13 H 1S 0.00098 0.00882 -0.03345 0.01347 -0.01838 29 14 C 1S -0.00837 0.01372 -0.10966 0.04841 -0.06695 30 1PX -0.05387 0.13469 -0.40078 0.14940 -0.22200 31 1PY 0.00720 -0.01942 0.08645 -0.01747 0.05020 32 1PZ -0.01922 0.04804 -0.17437 0.05807 -0.09444 33 15 H 1S 0.00269 0.00677 -0.01463 0.00291 -0.01119 34 16 H 1S 0.00596 -0.00018 -0.02631 0.00068 -0.01311 21 22 23 24 25 21 9 H 1S 0.86061 22 10 H 1S -0.00493 0.84745 23 11 C 1S 0.00897 -0.00837 1.12020 24 1PX -0.00555 -0.05383 -0.01285 1.02147 25 1PY -0.01364 -0.00725 0.05887 -0.01119 1.02287 26 1PZ -0.00222 -0.01920 -0.00553 -0.04222 -0.00670 27 12 H 1S -0.00193 0.00596 0.55470 -0.38362 0.39796 28 13 H 1S -0.00233 0.00269 0.55425 0.14413 0.39638 29 14 C 1S -0.00494 0.00553 0.30506 0.07378 -0.49434 30 1PX -0.00235 0.02364 0.07328 0.66073 0.05189 31 1PY -0.00119 0.00118 0.49440 -0.05049 -0.64660 32 1PZ -0.00020 0.01296 0.03009 0.22453 0.01976 33 15 H 1S 0.00623 0.00098 -0.00771 -0.01767 0.01298 34 16 H 1S 0.00683 0.00624 -0.00971 -0.01902 0.01435 26 27 28 29 30 26 1PZ 1.11796 27 12 H 1S 0.59452 0.85719 28 13 H 1S -0.69522 -0.00961 0.85549 29 14 C 1S 0.02992 -0.00970 -0.00771 1.12021 30 1PX 0.22449 -0.01901 -0.01768 -0.01279 1.02146 31 1PY -0.01976 -0.01436 -0.01299 -0.05888 0.01119 32 1PZ 0.19292 -0.01888 0.00293 -0.00555 -0.04224 33 15 H 1S 0.00295 0.07670 -0.02606 0.55425 0.14475 34 16 H 1S -0.01887 -0.02564 0.07669 0.55472 -0.38318 31 32 33 34 31 1PY 1.02289 32 1PZ 0.00662 1.11796 33 15 H 1S -0.39603 -0.69530 0.85549 34 16 H 1S -0.39859 0.59436 -0.00961 0.85718 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10116 2 1PX 0.00000 1.01767 3 1PY 0.00000 0.00000 0.99443 4 1PZ 0.00000 0.00000 0.00000 1.05807 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10116 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 1.01762 7 1PY 0.00000 0.99450 8 1PZ 0.00000 0.00000 1.05810 9 3 H 1S 0.00000 0.00000 0.00000 0.86042 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86042 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.12561 12 1PX 0.00000 0.97693 13 1PY 0.00000 0.00000 1.09149 14 1PZ 0.00000 0.00000 0.00000 1.07093 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86061 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 0.84745 17 8 C 1S 0.00000 1.12561 18 1PX 0.00000 0.00000 0.97698 19 1PY 0.00000 0.00000 0.00000 1.09150 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07093 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 0.86061 22 10 H 1S 0.00000 0.84745 23 11 C 1S 0.00000 0.00000 1.12020 24 1PX 0.00000 0.00000 0.00000 1.02147 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02287 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 1.11796 27 12 H 1S 0.00000 0.85719 28 13 H 1S 0.00000 0.00000 0.85549 29 14 C 1S 0.00000 0.00000 0.00000 1.12021 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02146 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 1.02289 32 1PZ 0.00000 1.11796 33 15 H 1S 0.00000 0.00000 0.85549 34 16 H 1S 0.00000 0.00000 0.00000 0.85718 Gross orbital populations: 1 1 1 C 1S 1.10116 2 1PX 1.01767 3 1PY 0.99443 4 1PZ 1.05807 5 2 C 1S 1.10116 6 1PX 1.01762 7 1PY 0.99450 8 1PZ 1.05810 9 3 H 1S 0.86042 10 4 H 1S 0.86042 11 5 C 1S 1.12561 12 1PX 0.97693 13 1PY 1.09149 14 1PZ 1.07093 15 6 H 1S 0.86061 16 7 H 1S 0.84745 17 8 C 1S 1.12561 18 1PX 0.97698 19 1PY 1.09150 20 1PZ 1.07093 21 9 H 1S 0.86061 22 10 H 1S 0.84745 23 11 C 1S 1.12020 24 1PX 1.02147 25 1PY 1.02287 26 1PZ 1.11796 27 12 H 1S 0.85719 28 13 H 1S 0.85549 29 14 C 1S 1.12021 30 1PX 1.02146 31 1PY 1.02289 32 1PZ 1.11796 33 15 H 1S 0.85549 34 16 H 1S 0.85718 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171326 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171381 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860420 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860417 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.264965 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860611 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847447 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265015 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860606 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847445 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282503 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857187 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.855487 0.000000 0.000000 0.000000 14 C 0.000000 4.282515 0.000000 0.000000 15 H 0.000000 0.000000 0.855492 0.000000 16 H 0.000000 0.000000 0.000000 0.857184 Mulliken charges: 1 1 C -0.171326 2 C -0.171381 3 H 0.139580 4 H 0.139583 5 C -0.264965 6 H 0.139389 7 H 0.152553 8 C -0.265015 9 H 0.139394 10 H 0.152555 11 C -0.282503 12 H 0.142813 13 H 0.144513 14 C -0.282515 15 H 0.144508 16 H 0.142816 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031746 2 C -0.031798 5 C 0.026977 8 C 0.026934 11 C 0.004824 14 C 0.004809 APT charges: 1 1 C -0.171326 2 C -0.171381 3 H 0.139580 4 H 0.139583 5 C -0.264965 6 H 0.139389 7 H 0.152553 8 C -0.265015 9 H 0.139394 10 H 0.152555 11 C -0.282503 12 H 0.142813 13 H 0.144513 14 C -0.282515 15 H 0.144508 16 H 0.142816 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.031746 2 C -0.031798 5 C 0.026977 8 C 0.026934 11 C 0.004824 14 C 0.004809 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7671 Y= -0.0002 Z= 0.2547 Tot= 0.8082 N-N= 1.440472049827D+02 E-N=-2.461748556286D+02 KE=-2.102254722141D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.060691 -1.075030 2 O -0.955746 -0.971353 3 O -0.929059 -0.940973 4 O -0.808594 -0.818047 5 O -0.754154 -0.777567 6 O -0.658727 -0.680384 7 O -0.621972 -0.612694 8 O -0.590808 -0.586296 9 O -0.533208 -0.499261 10 O -0.514770 -0.489979 11 O -0.503839 -0.504425 12 O -0.466604 -0.453626 13 O -0.463640 -0.480451 14 O -0.443186 -0.447973 15 O -0.431557 -0.457494 16 O -0.331249 -0.360814 17 O -0.329843 -0.354907 18 V 0.013772 -0.259891 19 V 0.025962 -0.254592 20 V 0.093877 -0.218238 21 V 0.181405 -0.166036 22 V 0.190722 -0.186632 23 V 0.206750 -0.150644 24 V 0.208116 -0.237455 25 V 0.213962 -0.214455 26 V 0.215397 -0.180726 27 V 0.222233 -0.240904 28 V 0.227636 -0.243767 29 V 0.232870 -0.248718 30 V 0.236381 -0.189614 31 V 0.236941 -0.207145 32 V 0.241803 -0.200287 33 V 0.242618 -0.228791 34 V 0.246887 -0.212960 Total kinetic energy from orbitals=-2.102254722141D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 52.636 -0.003 60.067 -7.586 -0.005 24.961 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 -0.000275885 -0.000337407 -0.000092294 2 6 -0.000270289 0.000332602 -0.000084320 3 1 -0.000014407 0.000037240 -0.000211578 4 1 -0.000013480 -0.000037246 -0.000212343 5 6 -0.000043393 0.000370017 -0.000245637 6 1 0.000280068 -0.000384064 0.000055039 7 1 0.000431340 -0.000048410 0.000345398 8 6 -0.000024503 -0.000370667 -0.000247219 9 1 0.000274699 0.000387937 0.000058069 10 1 0.000434516 0.000051706 0.000343664 11 6 -0.000511649 0.000086843 -0.000183915 12 1 0.000031705 -0.000333936 0.000302849 13 1 0.000098631 -0.000305844 0.000022816 14 6 -0.000528033 -0.000088291 -0.000178754 15 1 0.000102019 0.000306314 0.000020395 16 1 0.000028659 0.000333207 0.000307831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000528033 RMS 0.000258082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000471808 RMS 0.000176870 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.10211 0.00170 0.00716 0.00982 0.01030 Eigenvalues --- 0.01694 0.01902 0.02314 0.02683 0.02747 Eigenvalues --- 0.03012 0.03036 0.03186 0.04090 0.04138 Eigenvalues --- 0.04271 0.04746 0.04773 0.05066 0.06019 Eigenvalues --- 0.06024 0.06202 0.07041 0.08881 0.10663 Eigenvalues --- 0.10988 0.12531 0.13265 0.25701 0.25820 Eigenvalues --- 0.25834 0.25976 0.26538 0.27181 0.27299 Eigenvalues --- 0.27485 0.27817 0.28028 0.40512 0.56081 Eigenvalues --- 0.56660 0.64352 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 D43 1 0.59416 0.59407 -0.16032 0.15630 -0.15575 D39 D12 D6 R5 R3 1 0.15571 -0.13821 0.13817 -0.13609 -0.13605 RFO step: Lambda0=2.760964546D-06 Lambda=-2.45139438D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00246289 RMS(Int)= 0.00000646 Iteration 2 RMS(Cart)= 0.00000601 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 2.66660 -0.00007 0.00000 0.00029 0.00029 2.66690 R2 2.05918 0.00017 0.00000 0.00065 0.00065 2.05983 R3 2.60735 0.00047 0.00000 -0.00028 -0.00028 2.60707 R4 2.05917 0.00017 0.00000 0.00066 0.00066 2.05983 R5 2.60739 0.00046 0.00000 -0.00033 -0.00033 2.60707 R6 2.04455 0.00040 0.00000 0.00156 0.00156 2.04611 R7 2.05141 0.00042 0.00000 0.00141 0.00141 2.05282 R8 3.99592 -0.00044 0.00000 0.00016 0.00016 3.99608 R9 2.04453 0.00041 0.00000 0.00159 0.00159 2.04611 R10 2.05141 0.00042 0.00000 0.00141 0.00141 2.05282 R11 3.99645 -0.00045 0.00000 -0.00038 -0.00038 3.99607 R12 2.04621 0.00040 0.00000 0.00183 0.00183 2.04803 R13 2.04721 0.00013 0.00000 0.00013 0.00013 2.04734 R14 2.61113 0.00039 0.00000 -0.00054 -0.00054 2.61059 R15 2.04719 0.00013 0.00000 0.00015 0.00015 2.04734 R16 2.04618 0.00040 0.00000 0.00185 0.00185 2.04803 A1 2.06545 -0.00001 0.00000 -0.00067 -0.00067 2.06478 A2 2.10683 -0.00006 0.00000 0.00017 0.00017 2.10700 A3 2.09686 0.00006 0.00000 0.00001 0.00001 2.09687 A4 2.06546 -0.00001 0.00000 -0.00069 -0.00069 2.06477 A5 2.10682 -0.00006 0.00000 0.00018 0.00018 2.10700 A6 2.09685 0.00006 0.00000 0.00002 0.00002 2.09687 A7 2.11108 0.00010 0.00000 0.00169 0.00169 2.11277 A8 2.12519 0.00014 0.00000 0.00332 0.00331 2.12851 A9 1.74412 0.00006 0.00000 0.00044 0.00045 1.74456 A10 1.97857 -0.00015 0.00000 -0.00312 -0.00313 1.97545 A11 1.78137 -0.00015 0.00000 -0.00226 -0.00226 1.77911 A12 1.52549 -0.00016 0.00000 -0.00332 -0.00332 1.52217 A13 2.11115 0.00010 0.00000 0.00163 0.00163 2.11277 A14 2.12520 0.00014 0.00000 0.00331 0.00331 2.12851 A15 1.74395 0.00006 0.00000 0.00061 0.00061 1.74456 A16 1.97862 -0.00015 0.00000 -0.00317 -0.00318 1.97545 A17 1.78127 -0.00014 0.00000 -0.00217 -0.00217 1.77910 A18 1.52547 -0.00016 0.00000 -0.00329 -0.00329 1.52218 A19 1.56411 -0.00014 0.00000 -0.00427 -0.00427 1.55984 A20 1.57217 0.00000 0.00000 0.00117 0.00116 1.57333 A21 1.91796 0.00000 0.00000 0.00012 0.00012 1.91808 A22 1.99320 -0.00014 0.00000 -0.00276 -0.00276 1.99044 A23 2.11011 0.00006 0.00000 0.00015 0.00015 2.11026 A24 2.10570 0.00012 0.00000 0.00354 0.00354 2.10924 A25 1.91783 0.00001 0.00000 0.00025 0.00025 1.91808 A26 1.57213 0.00000 0.00000 0.00121 0.00120 1.57333 A27 1.56401 -0.00014 0.00000 -0.00417 -0.00417 1.55984 A28 2.10573 0.00012 0.00000 0.00351 0.00351 2.10924 A29 2.11019 0.00006 0.00000 0.00007 0.00007 2.11026 A30 1.99320 -0.00014 0.00000 -0.00276 -0.00276 1.99044 D1 -0.00005 0.00000 0.00000 0.00005 0.00005 0.00000 D2 2.96250 -0.00006 0.00000 -0.00303 -0.00303 2.95947 D3 -2.96259 0.00006 0.00000 0.00312 0.00312 -2.95948 D4 -0.00005 0.00000 0.00000 0.00004 0.00004 0.00000 D5 2.97148 -0.00012 0.00000 -0.00234 -0.00234 2.96914 D6 -0.58432 0.00010 0.00000 0.00210 0.00210 -0.58222 D7 1.04069 -0.00003 0.00000 -0.00076 -0.00076 1.03993 D8 0.01214 -0.00005 0.00000 0.00086 0.00086 0.01300 D9 2.73953 0.00016 0.00000 0.00529 0.00530 2.74482 D10 -1.91864 0.00004 0.00000 0.00244 0.00244 -1.91621 D11 -2.97167 0.00012 0.00000 0.00253 0.00253 -2.96914 D12 0.58447 -0.00009 0.00000 -0.00225 -0.00225 0.58222 D13 -1.04067 0.00003 0.00000 0.00074 0.00074 -1.03993 D14 -0.01233 0.00006 0.00000 -0.00067 -0.00067 -0.01300 D15 -2.73938 -0.00016 0.00000 -0.00545 -0.00545 -2.74482 D16 1.91866 -0.00004 0.00000 -0.00246 -0.00246 1.91621 D17 3.05431 0.00004 0.00000 -0.00206 -0.00206 3.05225 D18 -1.23568 -0.00011 0.00000 -0.00482 -0.00482 -1.24050 D19 0.90864 0.00003 0.00000 -0.00043 -0.00043 0.90821 D20 -1.04984 0.00012 0.00000 -0.00087 -0.00088 -1.05072 D21 0.94336 -0.00003 0.00000 -0.00363 -0.00364 0.93972 D22 3.08768 0.00011 0.00000 0.00075 0.00075 3.08843 D23 0.92839 -0.00008 0.00000 -0.00487 -0.00486 0.92352 D24 2.92159 -0.00022 0.00000 -0.00763 -0.00762 2.91396 D25 -1.21728 -0.00009 0.00000 -0.00324 -0.00324 -1.22051 D26 -0.90901 -0.00003 0.00000 0.00079 0.00079 -0.90822 D27 1.23529 0.00011 0.00000 0.00520 0.00520 1.24049 D28 -3.05469 -0.00003 0.00000 0.00244 0.00244 -3.05225 D29 -3.08801 -0.00011 0.00000 -0.00042 -0.00042 -3.08844 D30 -0.94371 0.00003 0.00000 0.00398 0.00398 -0.93973 D31 1.04949 -0.00011 0.00000 0.00122 0.00122 1.05071 D32 1.21690 0.00009 0.00000 0.00361 0.00361 1.22051 D33 -2.92198 0.00022 0.00000 0.00801 0.00801 -2.91397 D34 -0.92878 0.00008 0.00000 0.00526 0.00525 -0.92353 D35 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D36 -1.78826 -0.00007 0.00000 -0.00367 -0.00367 -1.79193 D37 1.78064 -0.00014 0.00000 -0.00529 -0.00529 1.77535 D38 -1.78039 0.00014 0.00000 0.00504 0.00505 -1.77534 D39 2.71433 0.00007 0.00000 0.00159 0.00158 2.71591 D40 0.00004 0.00000 0.00000 -0.00004 -0.00004 0.00000 D41 1.78880 0.00007 0.00000 0.00313 0.00313 1.79193 D42 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D43 -2.71396 -0.00007 0.00000 -0.00195 -0.00195 -2.71591 Item Value Threshold Converged? Maximum Force 0.000472 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.008441 0.001800 NO RMS Displacement 0.002464 0.001200 NO Predicted change in Energy=-1.088424D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262180 0.704914 -0.284167 2 6 0 -1.261395 -0.706346 -0.284129 3 1 0 -1.847680 1.221381 -1.044818 4 1 0 -1.846320 -1.223505 -1.044752 5 6 0 -0.379535 -1.410641 0.509338 6 1 0 -0.262578 -2.481489 0.399945 7 1 0 -0.059171 -1.042355 1.479798 8 6 0 -0.381106 1.410231 0.509264 9 1 0 -0.265338 2.481203 0.399815 10 1 0 -0.060335 1.042353 1.479744 11 6 0 1.455707 -0.689935 -0.254958 12 1 0 1.980343 -1.246331 0.512990 13 1 0 1.295551 -1.245619 -1.171109 14 6 0 1.454935 0.691531 -0.254995 15 1 0 1.294159 1.246986 -1.171176 16 1 0 1.978949 1.248556 0.512921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411260 0.000000 3 H 1.090017 2.153720 0.000000 4 H 2.153719 1.090017 2.444886 0.000000 5 C 2.425754 1.379601 3.390927 2.145152 0.000000 6 H 3.408867 2.148657 4.279151 2.485541 1.082757 7 H 2.758940 2.160945 3.833660 3.098398 1.086305 8 C 1.379601 2.425754 2.145152 3.390927 2.820872 9 H 2.148658 3.408868 2.485543 4.279152 3.895059 10 H 2.160944 2.758938 3.098397 3.833658 2.657208 11 C 3.055056 2.717308 3.897354 3.436838 2.114634 12 H 3.867399 3.381693 4.813535 4.131638 2.365594 13 H 3.336650 2.759624 3.997742 3.144489 2.378455 14 C 2.717305 3.055054 3.436833 3.897353 2.892855 15 H 2.759619 3.336647 3.144482 3.997739 3.562072 16 H 3.381688 3.867397 4.131631 4.813534 3.554404 6 7 8 9 10 6 H 0.000000 7 H 1.810680 0.000000 8 C 3.895059 2.657209 0.000000 9 H 4.962693 3.691115 1.082757 0.000000 10 H 3.691115 2.084708 1.086305 1.810680 0.000000 11 C 2.567307 2.329900 2.892855 3.666993 2.882428 12 H 2.563023 2.266262 3.554402 4.353205 3.215129 13 H 2.534434 2.983940 3.562074 4.335133 3.755031 14 C 3.666995 2.882427 2.114631 2.567302 2.329901 15 H 4.335133 3.755030 2.378453 2.534430 2.983941 16 H 4.353211 3.215129 2.365589 2.563013 2.266262 11 12 13 14 15 11 C 0.000000 12 H 1.083772 0.000000 13 H 1.083405 1.818001 0.000000 14 C 1.381466 2.149689 2.148771 0.000000 15 H 2.148771 3.086081 2.492605 1.083405 0.000000 16 H 2.149690 2.494887 3.086081 1.083773 1.818000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261051 -0.705624 -0.284069 2 6 0 1.261053 0.705636 -0.284031 3 1 0 1.846261 -1.222418 -1.044720 4 1 0 1.846266 1.222468 -1.044654 5 6 0 0.379586 1.410423 0.509437 6 1 0 0.263227 2.481336 0.400044 7 1 0 0.059017 1.042316 1.479896 8 6 0 0.379582 -1.410450 0.509362 9 1 0 0.263217 -2.481357 0.399913 10 1 0 0.059017 -1.042393 1.479842 11 6 0 -1.456058 0.690741 -0.254859 12 1 0 -1.980383 1.247430 0.513088 13 1 0 -1.295592 1.246336 -1.171010 14 6 0 -1.456057 -0.690725 -0.254897 15 1 0 -1.295591 -1.246270 -1.171078 16 1 0 -1.980382 -1.247457 0.513020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980232 3.8665117 2.4551377 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 144.0356394974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.261051 -0.705624 -0.284069 2 C 2 1.9255 1.100 1.261053 0.705636 -0.284031 3 H 3 1.4430 1.100 1.846261 -1.222418 -1.044720 4 H 4 1.4430 1.100 1.846266 1.222468 -1.044654 5 C 5 1.9255 1.100 0.379586 1.410423 0.509437 6 H 6 1.4430 1.100 0.263227 2.481336 0.400044 7 H 7 1.4430 1.100 0.059017 1.042316 1.479896 8 C 8 1.9255 1.100 0.379582 -1.410450 0.509362 9 H 9 1.4430 1.100 0.263217 -2.481357 0.399913 10 H 10 1.4430 1.100 0.059017 -1.042393 1.479842 11 C 11 1.9255 1.100 -1.456058 0.690741 -0.254859 12 H 12 1.4430 1.100 -1.980383 1.247430 0.513088 13 H 13 1.4430 1.100 -1.295592 1.246336 -1.171010 14 C 14 1.9255 1.100 -1.456057 -0.690725 -0.254897 15 H 15 1.4430 1.100 -1.295591 -1.246270 -1.171078 16 H 16 1.4430 1.100 -1.980382 -1.247457 0.513020 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000005 0.000178 0.000278 Ang= -0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=4695941. 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. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 3.87D-15 for 917 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.89D-15 for 279. Iteration 1 A^-1*A deviation from orthogonality is 3.33D-13 for 789 760. Error on total polarization charges = 0.00016 SCF Done: E(RPM6) = 0.111353238062 A.U. after 12 cycles NFock= 11 Conv=0.84D-08 -V/T= 1.0053 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000000550 -0.000001237 -0.000006620 2 6 0.000000623 0.000001243 -0.000006723 3 1 0.000003870 0.000000017 -0.000007637 4 1 0.000003877 -0.000000081 -0.000007623 5 6 -0.000002834 -0.000000719 -0.000000468 6 1 -0.000000925 -0.000000738 -0.000001539 7 1 -0.000004705 -0.000000420 0.000000209 8 6 -0.000002615 0.000000766 -0.000000354 9 1 -0.000001163 0.000000750 -0.000001593 10 1 -0.000004671 0.000000393 0.000000205 11 6 -0.000000062 -0.000000204 0.000004147 12 1 -0.000001380 -0.000000517 0.000007456 13 1 0.000005235 -0.000000797 0.000004512 14 6 0.000000204 0.000000473 0.000004141 15 1 0.000005272 0.000000709 0.000004433 16 1 -0.000001278 0.000000362 0.000007451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000003398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002260 RMS 0.000000528 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.10211 0.00170 0.00716 0.00982 0.01030 Eigenvalues --- 0.01695 0.01902 0.02314 0.02683 0.02746 Eigenvalues --- 0.03012 0.03036 0.03186 0.04089 0.04138 Eigenvalues --- 0.04271 0.04746 0.04772 0.05067 0.06019 Eigenvalues --- 0.06024 0.06202 0.07042 0.08881 0.10663 Eigenvalues --- 0.10988 0.12531 0.13265 0.25701 0.25820 Eigenvalues --- 0.25834 0.25976 0.26538 0.27181 0.27299 Eigenvalues --- 0.27485 0.27817 0.28028 0.40511 0.56081 Eigenvalues --- 0.56660 0.64351 Eigenvectors required to have negative eigenvalues: R8 R11 R14 R1 D43 1 0.59415 0.59408 -0.16033 0.15632 -0.15582 D39 D12 D6 R5 R3 1 0.15578 -0.13832 0.13828 -0.13604 -0.13602 RFO step: Lambda0=2.307182223D-14 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000846 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66690 0.00000 0.00000 0.00000 0.00000 2.66689 R2 2.05983 0.00000 0.00000 0.00000 0.00000 2.05984 R3 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R4 2.05983 0.00000 0.00000 0.00000 0.00000 2.05984 R5 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R6 2.04611 0.00000 0.00000 0.00000 0.00000 2.04612 R7 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R8 3.99608 0.00000 0.00000 0.00000 0.00000 3.99608 R9 2.04611 0.00000 0.00000 0.00000 0.00000 2.04612 R10 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R11 3.99607 0.00000 0.00000 0.00001 0.00001 3.99608 R12 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 R13 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R14 2.61059 0.00000 0.00000 0.00000 0.00000 2.61060 R15 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R16 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 A1 2.06478 0.00000 0.00000 0.00000 0.00000 2.06477 A2 2.10700 0.00000 0.00000 0.00001 0.00001 2.10701 A3 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A4 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 A5 2.10700 0.00000 0.00000 0.00000 0.00000 2.10701 A6 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A7 2.11277 0.00000 0.00000 0.00000 0.00000 2.11277 A8 2.12851 0.00000 0.00000 0.00001 0.00001 2.12852 A9 1.74456 0.00000 0.00000 -0.00001 -0.00001 1.74455 A10 1.97545 0.00000 0.00000 -0.00001 -0.00001 1.97544 A11 1.77911 0.00000 0.00000 0.00000 0.00000 1.77910 A12 1.52217 0.00000 0.00000 0.00000 0.00000 1.52218 A13 2.11277 0.00000 0.00000 0.00000 0.00000 2.11277 A14 2.12851 0.00000 0.00000 0.00001 0.00001 2.12852 A15 1.74456 0.00000 0.00000 -0.00001 -0.00001 1.74455 A16 1.97545 0.00000 0.00000 0.00000 0.00000 1.97544 A17 1.77910 0.00000 0.00000 0.00000 0.00000 1.77910 A18 1.52218 0.00000 0.00000 0.00000 0.00000 1.52218 A19 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A20 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A21 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A22 1.99044 0.00000 0.00000 -0.00001 -0.00001 1.99043 A23 2.11026 0.00000 0.00000 0.00000 0.00000 2.11026 A24 2.10924 0.00000 0.00000 0.00001 0.00001 2.10925 A25 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A26 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A27 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A28 2.10924 0.00000 0.00000 0.00001 0.00001 2.10925 A29 2.11026 0.00000 0.00000 -0.00001 -0.00001 2.11026 A30 1.99044 0.00000 0.00000 -0.00001 -0.00001 1.99043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.95947 0.00000 0.00000 0.00000 0.00000 2.95948 D3 -2.95948 0.00000 0.00000 0.00000 0.00000 -2.95948 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.96914 0.00000 0.00000 -0.00001 -0.00001 2.96913 D6 -0.58222 0.00000 0.00000 0.00000 0.00000 -0.58222 D7 1.03993 0.00000 0.00000 0.00000 0.00000 1.03993 D8 0.01300 0.00000 0.00000 -0.00001 -0.00001 0.01299 D9 2.74482 0.00000 0.00000 0.00000 0.00000 2.74483 D10 -1.91621 0.00000 0.00000 0.00000 0.00000 -1.91621 D11 -2.96914 0.00000 0.00000 0.00001 0.00001 -2.96913 D12 0.58222 0.00000 0.00000 0.00000 0.00000 0.58222 D13 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D14 -0.01300 0.00000 0.00000 0.00001 0.00001 -0.01299 D15 -2.74482 0.00000 0.00000 0.00000 0.00000 -2.74483 D16 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 D17 3.05225 0.00000 0.00000 -0.00001 -0.00001 3.05224 D18 -1.24050 0.00000 0.00000 -0.00001 -0.00001 -1.24051 D19 0.90821 0.00000 0.00000 0.00000 0.00000 0.90821 D20 -1.05072 0.00000 0.00000 -0.00001 -0.00001 -1.05073 D21 0.93972 0.00000 0.00000 -0.00002 -0.00002 0.93970 D22 3.08843 0.00000 0.00000 -0.00001 -0.00001 3.08842 D23 0.92352 0.00000 0.00000 -0.00002 -0.00002 0.92351 D24 2.91396 0.00000 0.00000 -0.00003 -0.00003 2.91394 D25 -1.22051 0.00000 0.00000 -0.00001 -0.00001 -1.22053 D26 -0.90822 0.00000 0.00000 0.00000 0.00000 -0.90821 D27 1.24049 0.00000 0.00000 0.00002 0.00002 1.24051 D28 -3.05225 0.00000 0.00000 0.00001 0.00001 -3.05224 D29 -3.08844 0.00000 0.00000 0.00001 0.00001 -3.08842 D30 -0.93973 0.00000 0.00000 0.00003 0.00003 -0.93970 D31 1.05071 0.00000 0.00000 0.00002 0.00002 1.05073 D32 1.22051 0.00000 0.00000 0.00002 0.00002 1.22053 D33 -2.91397 0.00000 0.00000 0.00003 0.00003 -2.91394 D34 -0.92353 0.00000 0.00000 0.00002 0.00002 -0.92351 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.79193 0.00000 0.00000 -0.00002 -0.00002 -1.79195 D37 1.77535 0.00000 0.00000 -0.00001 -0.00001 1.77534 D38 -1.77534 0.00000 0.00000 0.00000 0.00000 -1.77534 D39 2.71591 0.00000 0.00000 -0.00002 -0.00002 2.71590 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.79193 0.00000 0.00000 0.00002 0.00002 1.79195 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.71591 0.00000 0.00000 0.00001 0.00001 -2.71590 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.713718D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4113 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3796 -DE/DX = 0.0 ! ! R4 R(2,4) 1.09 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3796 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0863 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1146 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0838 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3815 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7222 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.142 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3029 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7223 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.142 -DE/DX = 0.0 ! ! A7 A(2,5,6) 121.053 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.9544 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9561 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.1849 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.9353 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.2141 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.0531 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.9544 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9561 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.1848 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.9351 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.2143 -DE/DX = 0.0 ! ! A19 A(5,11,12) 89.3724 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.1451 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8978 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.044 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9091 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8505 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8979 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.1451 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.3722 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8505 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9092 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.0439 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.5654 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.5655 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.119 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.359 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.5837 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.7448 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 157.2668 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.7905 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.1191 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.3589 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.5835 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.7449 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -157.2669 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.7907 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) 174.881 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) -71.0752 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 52.0366 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -60.2017 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 53.8422 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 176.954 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 52.914 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 166.9579 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.9303 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) -52.0369 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 71.075 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -174.8813 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -176.9543 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -53.8424 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 60.2013 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.9301 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -166.9581 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.9143 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0001 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.67 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 101.7198 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.7196 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.6103 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.6701 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.6102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.262180 0.704914 -0.284167 2 6 0 -1.261395 -0.706346 -0.284129 3 1 0 -1.847680 1.221381 -1.044818 4 1 0 -1.846320 -1.223505 -1.044752 5 6 0 -0.379535 -1.410641 0.509338 6 1 0 -0.262578 -2.481489 0.399945 7 1 0 -0.059171 -1.042355 1.479798 8 6 0 -0.381106 1.410231 0.509264 9 1 0 -0.265338 2.481203 0.399815 10 1 0 -0.060335 1.042353 1.479744 11 6 0 1.455707 -0.689935 -0.254958 12 1 0 1.980343 -1.246331 0.512990 13 1 0 1.295551 -1.245619 -1.171109 14 6 0 1.454935 0.691531 -0.254995 15 1 0 1.294159 1.246986 -1.171176 16 1 0 1.978949 1.248556 0.512921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411260 0.000000 3 H 1.090017 2.153720 0.000000 4 H 2.153719 1.090017 2.444886 0.000000 5 C 2.425754 1.379601 3.390927 2.145152 0.000000 6 H 3.408867 2.148657 4.279151 2.485541 1.082757 7 H 2.758940 2.160945 3.833660 3.098398 1.086305 8 C 1.379601 2.425754 2.145152 3.390927 2.820872 9 H 2.148658 3.408868 2.485543 4.279152 3.895059 10 H 2.160944 2.758938 3.098397 3.833658 2.657208 11 C 3.055056 2.717308 3.897354 3.436838 2.114634 12 H 3.867399 3.381693 4.813535 4.131638 2.365594 13 H 3.336650 2.759624 3.997742 3.144489 2.378455 14 C 2.717305 3.055054 3.436833 3.897353 2.892855 15 H 2.759619 3.336647 3.144482 3.997739 3.562072 16 H 3.381688 3.867397 4.131631 4.813534 3.554404 6 7 8 9 10 6 H 0.000000 7 H 1.810680 0.000000 8 C 3.895059 2.657209 0.000000 9 H 4.962693 3.691115 1.082757 0.000000 10 H 3.691115 2.084708 1.086305 1.810680 0.000000 11 C 2.567307 2.329900 2.892855 3.666993 2.882428 12 H 2.563023 2.266262 3.554402 4.353205 3.215129 13 H 2.534434 2.983940 3.562074 4.335133 3.755031 14 C 3.666995 2.882427 2.114631 2.567302 2.329901 15 H 4.335133 3.755030 2.378453 2.534430 2.983941 16 H 4.353211 3.215129 2.365589 2.563013 2.266262 11 12 13 14 15 11 C 0.000000 12 H 1.083772 0.000000 13 H 1.083405 1.818001 0.000000 14 C 1.381466 2.149689 2.148771 0.000000 15 H 2.148771 3.086081 2.492605 1.083405 0.000000 16 H 2.149690 2.494887 3.086081 1.083773 1.818000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261051 -0.705624 -0.284069 2 6 0 1.261053 0.705636 -0.284031 3 1 0 1.846261 -1.222418 -1.044720 4 1 0 1.846266 1.222468 -1.044654 5 6 0 0.379586 1.410423 0.509437 6 1 0 0.263227 2.481336 0.400044 7 1 0 0.059017 1.042316 1.479896 8 6 0 0.379582 -1.410450 0.509362 9 1 0 0.263217 -2.481357 0.399913 10 1 0 0.059017 -1.042393 1.479842 11 6 0 -1.456058 0.690741 -0.254859 12 1 0 -1.980383 1.247430 0.513088 13 1 0 -1.295592 1.246336 -1.171010 14 6 0 -1.456057 -0.690725 -0.254897 15 1 0 -1.295591 -1.246270 -1.171078 16 1 0 -1.980382 -1.247457 0.513020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980232 3.8665117 2.4551377 ********************************************************************** 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 -- -1.06040 -0.95550 -0.92887 -0.80838 -0.75428 Alpha occ. eigenvalues -- -0.65867 -0.62172 -0.59056 -0.53326 -0.51485 Alpha occ. eigenvalues -- -0.50364 -0.46651 -0.46356 -0.44304 -0.43127 Alpha occ. eigenvalues -- -0.33126 -0.32985 Alpha virt. eigenvalues -- 0.01385 0.02606 0.09390 0.18135 0.19080 Alpha virt. eigenvalues -- 0.20695 0.20782 0.21376 0.21545 0.22205 Alpha virt. eigenvalues -- 0.22747 0.23267 0.23625 0.23685 0.24164 Alpha virt. eigenvalues -- 0.24262 0.24672 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06040 -0.95550 -0.92887 -0.80838 -0.75428 1 1 C 1S 0.42200 -0.30372 -0.28896 -0.26830 0.18387 2 1PX -0.08888 -0.01667 0.08314 -0.15154 0.01674 3 1PY 0.06895 -0.06971 0.20554 -0.20485 -0.12157 4 1PZ 0.05915 -0.01164 -0.06492 0.17811 0.00864 5 2 C 1S 0.42200 -0.30372 0.28896 -0.26830 -0.18387 6 1PX -0.08888 -0.01667 -0.08314 -0.15154 -0.01674 7 1PY -0.06896 0.06971 0.20554 0.20484 -0.12157 8 1PZ 0.05915 -0.01164 0.06493 0.17812 -0.00865 9 3 H 1S 0.13906 -0.12345 -0.13555 -0.18285 0.11953 10 4 H 1S 0.13906 -0.12345 0.13555 -0.18285 -0.11953 11 5 C 1S 0.34911 -0.08800 0.47049 0.36972 -0.03973 12 1PX 0.04215 -0.11805 0.05705 -0.05743 -0.16557 13 1PY -0.09885 0.03973 0.01027 0.08378 0.02366 14 1PZ -0.05805 0.03531 -0.05795 0.11984 0.05093 15 6 H 1S 0.12061 -0.01542 0.22522 0.21544 0.00885 16 7 H 1S 0.16059 -0.00659 0.17442 0.23556 0.03537 17 8 C 1S 0.34911 -0.08799 -0.47049 0.36972 0.03973 18 1PX 0.04215 -0.11805 -0.05705 -0.05743 0.16557 19 1PY 0.09886 -0.03973 0.01027 -0.08378 0.02367 20 1PZ -0.05805 0.03530 0.05795 0.11983 -0.05093 21 9 H 1S 0.12061 -0.01542 -0.22522 0.21544 -0.00885 22 10 H 1S 0.16059 -0.00659 -0.17442 0.23556 -0.03537 23 11 C 1S 0.27637 0.50683 0.11904 -0.12846 0.40890 24 1PX 0.04601 -0.04441 0.03286 0.05775 -0.03627 25 1PY -0.06294 -0.14475 0.08497 0.08372 0.27839 26 1PZ 0.01238 -0.00570 0.01083 0.06270 -0.00393 27 12 H 1S 0.11247 0.20945 0.07892 -0.01849 0.28770 28 13 H 1S 0.11843 0.19685 0.08198 -0.05946 0.27293 29 14 C 1S 0.27637 0.50683 -0.11904 -0.12846 -0.40890 30 1PX 0.04601 -0.04441 -0.03286 0.05775 0.03627 31 1PY 0.06294 0.14475 0.08497 -0.08373 0.27839 32 1PZ 0.01238 -0.00570 -0.01083 0.06270 0.00395 33 15 H 1S 0.11843 0.19685 -0.08198 -0.05946 -0.27293 34 16 H 1S 0.11247 0.20945 -0.07892 -0.01848 -0.28770 6 7 8 9 10 O O O O O Eigenvalues -- -0.65867 -0.62172 -0.59056 -0.53326 -0.51485 1 1 C 1S 0.27939 0.00132 0.02428 -0.01996 -0.02045 2 1PX 0.07176 0.12992 0.20951 0.18043 0.14551 3 1PY -0.16596 -0.29998 0.03870 0.29013 -0.04775 4 1PZ -0.11852 -0.23331 -0.13339 -0.15637 -0.07278 5 2 C 1S -0.27939 0.00132 0.02428 -0.01996 -0.02045 6 1PX -0.07176 0.12992 0.20951 0.18043 0.14551 7 1PY -0.16596 0.30000 -0.03870 -0.29013 0.04775 8 1PZ 0.11851 -0.23329 -0.13339 -0.15639 -0.07278 9 3 H 1S 0.25941 0.24508 0.13870 0.04163 0.10217 10 4 H 1S -0.25941 0.24508 0.13870 0.04163 0.10217 11 5 C 1S 0.24169 0.06078 -0.00848 -0.00339 0.02975 12 1PX -0.14874 0.01532 -0.08533 -0.24124 -0.01506 13 1PY 0.11821 0.34445 0.09938 0.04783 0.05004 14 1PZ 0.25198 -0.15488 0.16049 0.30057 0.15667 15 6 H 1S 0.18697 0.26074 0.05842 0.03651 0.03478 16 7 H 1S 0.24391 -0.14563 0.10667 0.23279 0.11176 17 8 C 1S -0.24169 0.06078 -0.00848 -0.00339 0.02975 18 1PX 0.14874 0.01532 -0.08533 -0.24124 -0.01506 19 1PY 0.11822 -0.34445 -0.09939 -0.04785 -0.05004 20 1PZ -0.25198 -0.15490 0.16049 0.30057 0.15667 21 9 H 1S -0.18697 0.26074 0.05842 0.03651 0.03478 22 10 H 1S -0.24391 -0.14563 0.10667 0.23279 0.11177 23 11 C 1S -0.14504 0.01006 -0.00212 -0.02189 0.02025 24 1PX 0.03196 -0.00524 -0.19800 0.10851 0.11950 25 1PY -0.09447 0.09648 0.04225 0.20612 -0.55556 26 1PZ 0.05055 -0.13669 0.42631 -0.22221 -0.04048 27 12 H 1S -0.07737 -0.02142 0.27983 -0.06841 -0.25819 28 13 H 1S -0.12619 0.11955 -0.24119 0.20377 -0.16400 29 14 C 1S 0.14504 0.01006 -0.00212 -0.02189 0.02025 30 1PX -0.03195 -0.00524 -0.19800 0.10851 0.11950 31 1PY -0.09447 -0.09647 -0.04227 -0.20611 0.55556 32 1PZ -0.05056 -0.13670 0.42631 -0.22222 -0.04045 33 15 H 1S 0.12619 0.11955 -0.24119 0.20377 -0.16400 34 16 H 1S 0.07737 -0.02142 0.27983 -0.06841 -0.25819 11 12 13 14 15 O O O O O Eigenvalues -- -0.50364 -0.46651 -0.46356 -0.44304 -0.43127 1 1 C 1S 0.06294 0.02482 -0.06631 -0.04567 0.02000 2 1PX -0.14579 0.29064 -0.25089 -0.03484 0.14528 3 1PY 0.00446 -0.17178 0.02492 -0.38876 0.00579 4 1PZ 0.20541 0.28583 0.20514 -0.19104 -0.13402 5 2 C 1S -0.06294 0.02482 0.06631 -0.04567 -0.02000 6 1PX 0.14579 0.29063 0.25089 -0.03484 -0.14528 7 1PY 0.00447 0.17176 0.02494 0.38877 0.00578 8 1PZ -0.20540 0.28584 -0.20513 -0.19102 0.13402 9 3 H 1S -0.13088 0.04666 -0.27151 0.22277 0.15856 10 4 H 1S 0.13088 0.04665 0.27152 0.22277 -0.15856 11 5 C 1S -0.04965 -0.00704 -0.05171 -0.00717 0.00904 12 1PX -0.09058 0.31194 -0.11474 -0.06486 0.10344 13 1PY 0.48486 -0.03609 -0.01830 -0.33422 0.05926 14 1PZ -0.11376 0.22555 0.29755 0.04847 -0.23674 15 6 H 1S 0.34602 -0.07666 -0.05802 -0.27315 0.06311 16 7 H 1S -0.18115 0.08504 0.20412 0.16314 -0.18432 17 8 C 1S 0.04965 -0.00704 0.05171 -0.00717 -0.00904 18 1PX 0.09059 0.31194 0.11474 -0.06486 -0.10344 19 1PY 0.48486 0.03608 -0.01828 0.33422 0.05924 20 1PZ 0.11378 0.22556 -0.29755 0.04849 0.23674 21 9 H 1S -0.34602 -0.07666 0.05802 -0.27315 -0.06311 22 10 H 1S 0.18115 0.08505 -0.20412 0.16314 0.18432 23 11 C 1S -0.02311 0.01095 0.00007 -0.00358 0.00187 24 1PX 0.00015 -0.30470 -0.11726 0.15808 -0.15863 25 1PY -0.00401 0.03465 -0.00110 0.10898 0.00222 26 1PZ -0.04399 -0.18873 0.26875 0.04191 0.37871 27 12 H 1S -0.03437 0.02521 0.20372 0.00926 0.28343 28 13 H 1S 0.02295 0.09208 -0.19750 0.03442 -0.27952 29 14 C 1S 0.02311 0.01095 -0.00007 -0.00358 -0.00187 30 1PX -0.00015 -0.30470 0.11726 0.15808 0.15863 31 1PY -0.00402 -0.03464 -0.00109 -0.10898 0.00224 32 1PZ 0.04399 -0.18872 -0.26876 0.04191 -0.37871 33 15 H 1S -0.02295 0.09207 0.19750 0.03442 0.27952 34 16 H 1S 0.03438 0.02522 -0.20372 0.00926 -0.28343 16 17 18 19 20 O O V V V Eigenvalues -- -0.33126 -0.32985 0.01385 0.02606 0.09390 1 1 C 1S 0.00018 0.00616 -0.00472 0.01932 0.05547 2 1PX -0.21107 0.33958 -0.22507 0.34871 0.29396 3 1PY 0.03518 -0.02328 0.04832 -0.00836 -0.00144 4 1PZ -0.25751 0.29420 -0.20616 0.29757 0.29059 5 2 C 1S -0.00018 0.00616 -0.00472 -0.01932 -0.05547 6 1PX 0.21114 0.33953 -0.22506 -0.34871 -0.29396 7 1PY 0.03517 0.02325 -0.04830 -0.00834 -0.00143 8 1PZ 0.25757 0.29416 -0.20616 -0.29757 -0.29059 9 3 H 1S 0.05402 -0.00665 -0.03308 -0.01181 -0.00189 10 4 H 1S -0.05402 -0.00664 -0.03308 0.01181 0.00189 11 5 C 1S -0.05703 -0.04451 -0.07985 0.01765 -0.04810 12 1PX 0.46501 0.02862 0.48108 0.04222 0.34963 13 1PY 0.16175 0.03706 0.14539 -0.00391 0.09835 14 1PZ 0.26358 -0.04751 0.28525 0.02851 0.18177 15 6 H 1S 0.04164 0.00838 0.00640 0.00126 -0.02205 16 7 H 1S -0.00895 -0.09765 0.00952 0.07231 0.01350 17 8 C 1S 0.05702 -0.04452 -0.07985 -0.01765 0.04810 18 1PX -0.46500 0.02871 0.48108 -0.04221 -0.34964 19 1PY 0.16176 -0.03709 -0.14541 -0.00392 0.09836 20 1PZ -0.26358 -0.04746 0.28524 -0.02851 -0.18177 21 9 H 1S -0.04164 0.00839 0.00640 -0.00126 0.02205 22 10 H 1S 0.00893 -0.09765 0.00952 -0.07231 -0.01350 23 11 C 1S 0.02633 0.07465 0.04613 -0.06748 0.05957 24 1PX -0.21716 0.48038 0.21557 -0.48170 0.35898 25 1PY 0.02308 0.09957 0.04259 -0.06879 0.05844 26 1PZ -0.10621 0.18613 0.09122 -0.19243 0.14929 27 12 H 1S 0.05251 0.01036 0.04884 0.04223 0.00079 28 13 H 1S 0.07468 0.02270 0.04283 0.03137 -0.00263 29 14 C 1S -0.02631 0.07466 0.04613 0.06748 -0.05957 30 1PX 0.21725 0.48034 0.21556 0.48170 -0.35898 31 1PY 0.02305 -0.09959 -0.04260 -0.06880 0.05845 32 1PZ 0.10624 0.18610 0.09121 0.19243 -0.14928 33 15 H 1S -0.07467 0.02272 0.04283 -0.03137 0.00263 34 16 H 1S -0.05251 0.01037 0.04884 -0.04223 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18135 0.19080 0.20695 0.20782 0.21376 1 1 C 1S 0.14554 0.07433 -0.00562 0.02695 0.24922 2 1PX 0.05771 -0.29930 0.00598 -0.00110 -0.06882 3 1PY 0.57551 -0.06355 -0.03405 -0.01899 -0.15780 4 1PZ -0.04804 0.29833 0.00601 0.00330 0.06334 5 2 C 1S -0.14554 0.07433 0.00562 0.02695 0.24923 6 1PX -0.05770 -0.29930 -0.00598 -0.00110 -0.06882 7 1PY 0.57551 0.06354 -0.03405 0.01899 0.15780 8 1PZ 0.04807 0.29833 -0.00601 0.00330 0.06335 9 3 H 1S 0.11147 0.31195 -0.01330 -0.02454 -0.18055 10 4 H 1S -0.11148 0.31195 0.01329 -0.02454 -0.18055 11 5 C 1S -0.04621 -0.15390 0.02803 -0.01961 -0.16464 12 1PX -0.13121 -0.22076 0.00016 -0.00891 -0.10587 13 1PY 0.21721 0.09529 0.00240 0.04248 0.38954 14 1PZ 0.02931 0.30541 0.00422 -0.01847 -0.08428 15 6 H 1S -0.23627 0.04682 -0.02732 -0.03018 -0.27453 16 7 H 1S 0.07544 -0.19315 -0.01751 0.04087 0.30012 17 8 C 1S 0.04621 -0.15390 -0.02803 -0.01961 -0.16464 18 1PX 0.13121 -0.22076 -0.00016 -0.00891 -0.10586 19 1PY 0.21721 -0.09530 0.00240 -0.04248 -0.38954 20 1PZ -0.02930 0.30541 -0.00422 -0.01847 -0.08431 21 9 H 1S 0.23627 0.04683 0.02732 -0.03018 -0.27453 22 10 H 1S -0.07544 -0.19315 0.01751 0.04087 0.30012 23 11 C 1S -0.01040 0.00240 -0.21920 -0.01489 -0.02036 24 1PX 0.00041 0.01216 -0.06521 0.16849 -0.00032 25 1PY 0.02133 0.00138 0.62831 -0.01266 -0.01909 26 1PZ -0.00050 -0.00465 -0.02603 -0.39985 0.05082 27 12 H 1S -0.00836 0.00625 -0.15542 0.40429 -0.02738 28 13 H 1S -0.00260 -0.00710 -0.15746 -0.37551 0.07019 29 14 C 1S 0.01040 0.00240 0.21920 -0.01490 -0.02036 30 1PX -0.00041 0.01216 0.06521 0.16849 -0.00032 31 1PY 0.02133 -0.00138 0.62831 0.01268 0.01909 32 1PZ 0.00050 -0.00465 0.02606 -0.39985 0.05082 33 15 H 1S 0.00260 -0.00710 0.15746 -0.37551 0.07019 34 16 H 1S 0.00836 0.00625 0.15543 0.40429 -0.02738 26 27 28 29 30 V V V V V Eigenvalues -- 0.21545 0.22205 0.22747 0.23267 0.23625 1 1 C 1S 0.37232 -0.32138 -0.00694 -0.07330 -0.13730 2 1PX -0.24592 -0.14746 -0.04982 -0.04104 0.08986 3 1PY -0.02026 -0.05625 -0.02437 0.00137 -0.27417 4 1PZ 0.16901 0.17300 0.07140 0.06962 -0.11622 5 2 C 1S -0.37231 0.32138 -0.00694 0.07330 0.13731 6 1PX 0.24591 0.14747 -0.04982 0.04104 -0.08985 7 1PY -0.02024 -0.05624 0.02437 0.00138 -0.27416 8 1PZ -0.16901 -0.17301 0.07140 -0.06962 0.11620 9 3 H 1S -0.06399 0.40366 0.05445 0.11042 -0.12844 10 4 H 1S 0.06398 -0.40366 0.05444 -0.11042 0.12842 11 5 C 1S 0.22747 -0.14579 -0.38759 0.01926 0.17196 12 1PX 0.22943 0.03410 0.05710 0.00821 -0.05113 13 1PY -0.05020 0.11508 -0.16248 0.01992 0.37587 14 1PZ -0.32776 -0.16606 -0.14480 0.01781 -0.01862 15 6 H 1S -0.14854 -0.01683 0.39674 -0.01037 -0.43551 16 7 H 1S 0.17501 0.31810 0.30981 -0.00952 -0.00332 17 8 C 1S -0.22748 0.14579 -0.38759 -0.01926 -0.17196 18 1PX -0.22943 -0.03410 0.05710 -0.00821 0.05112 19 1PY -0.05022 0.11507 0.16249 0.01992 0.37588 20 1PZ 0.32775 0.16607 -0.14479 -0.01781 0.01865 21 9 H 1S 0.14854 0.01683 0.39675 0.01037 0.43551 22 10 H 1S -0.17500 -0.31811 0.30981 0.00952 0.00331 23 11 C 1S 0.01236 -0.08217 -0.10308 0.47362 0.01947 24 1PX -0.02198 0.03466 0.02437 -0.11619 0.00941 25 1PY -0.00928 0.01790 -0.07095 -0.01587 -0.03726 26 1PZ -0.00228 -0.01136 0.01480 0.01886 -0.03414 27 12 H 1S -0.00719 0.06682 0.08693 -0.38503 0.03171 28 13 H 1S -0.00655 0.03688 0.10267 -0.29644 -0.01960 29 14 C 1S -0.01236 0.08217 -0.10308 -0.47363 -0.01947 30 1PX 0.02198 -0.03466 0.02437 0.11619 -0.00941 31 1PY -0.00928 0.01790 0.07095 -0.01587 -0.03726 32 1PZ 0.00228 0.01136 0.01480 -0.01886 0.03414 33 15 H 1S 0.00656 -0.03688 0.10268 0.29644 0.01960 34 16 H 1S 0.00719 -0.06681 0.08694 0.38503 -0.03171 31 32 33 34 V V V V Eigenvalues -- 0.23685 0.24164 0.24262 0.24672 1 1 C 1S -0.29135 -0.01976 0.01496 0.06852 2 1PX -0.06755 0.00309 0.03692 0.18554 3 1PY 0.23854 -0.02359 -0.01241 -0.04223 4 1PZ 0.12881 -0.00280 -0.02685 -0.24681 5 2 C 1S -0.29134 0.01976 0.01496 -0.06852 6 1PX -0.06755 -0.00308 0.03692 -0.18554 7 1PY -0.23856 -0.02359 0.01242 -0.04224 8 1PZ 0.12880 0.00280 -0.02685 0.24680 9 3 H 1S 0.38978 0.00300 -0.04650 -0.26955 10 4 H 1S 0.38978 -0.00300 -0.04650 0.26955 11 5 C 1S 0.08832 0.01118 0.10659 -0.31869 12 1PX 0.12562 -0.00505 -0.04708 0.03403 13 1PY 0.15403 0.02711 -0.00681 0.07218 14 1PZ -0.23369 -0.00373 0.05700 -0.18205 15 6 H 1S -0.20884 -0.03261 -0.06907 0.12321 16 7 H 1S 0.18356 0.00376 -0.13115 0.39618 17 8 C 1S 0.08831 -0.01117 0.10659 0.31869 18 1PX 0.12562 0.00505 -0.04708 -0.03403 19 1PY -0.15400 0.02711 0.00681 0.07217 20 1PZ -0.23369 0.00374 0.05700 0.18206 21 9 H 1S -0.20882 0.03260 -0.06907 -0.12321 22 10 H 1S 0.18356 -0.00377 -0.13116 -0.39618 23 11 C 1S -0.04159 -0.06387 -0.35834 0.06649 24 1PX 0.00403 -0.17334 0.05567 0.00442 25 1PY -0.03072 0.00000 -0.27303 0.01949 26 1PZ 0.00577 0.45451 0.03702 0.01463 27 12 H 1S 0.03877 -0.30751 0.34136 -0.06997 28 13 H 1S 0.04107 0.40223 0.36412 -0.04881 29 14 C 1S -0.04160 0.06386 -0.35834 -0.06649 30 1PX 0.00403 0.17334 0.05566 -0.00442 31 1PY 0.03072 0.00003 0.27302 0.01949 32 1PZ 0.00577 -0.45450 0.03705 -0.01463 33 15 H 1S 0.04107 -0.40222 0.36413 0.04881 34 16 H 1S 0.03877 0.30752 0.34135 0.06997 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10117 2 1PX 0.05444 1.01767 3 1PY -0.03011 -0.02803 0.99438 4 1PZ -0.03352 0.00045 0.02225 1.05793 5 2 C 1S 0.28467 0.01671 0.48734 0.03114 1.10117 6 1PX 0.01671 0.36882 0.01334 0.24155 0.05444 7 1PY -0.48734 -0.01336 -0.64846 -0.01640 0.03011 8 1PZ 0.03112 0.24155 0.01635 0.31034 -0.03352 9 3 H 1S 0.56705 0.42482 -0.37948 -0.56473 -0.01924 10 4 H 1S -0.01924 -0.00791 -0.01958 -0.01011 0.56705 11 5 C 1S -0.00237 -0.00661 -0.00701 -0.01552 0.29864 12 1PX -0.00285 -0.00375 -0.02615 -0.02604 0.33485 13 1PY 0.01316 0.01751 0.01576 0.00016 -0.25626 14 1PZ -0.00972 -0.01860 -0.00042 -0.01817 -0.26945 15 6 H 1S 0.04882 0.00304 0.06702 0.00969 -0.01391 16 7 H 1S -0.01656 -0.03878 -0.01699 -0.03419 0.00094 17 8 C 1S 0.29864 -0.36404 -0.23885 0.25193 -0.00237 18 1PX 0.33485 0.19563 -0.30708 0.62704 -0.00285 19 1PY 0.25628 -0.34515 -0.06635 0.12691 -0.01316 20 1PZ -0.26944 0.51732 0.18002 0.07842 -0.00972 21 9 H 1S -0.01391 0.01592 0.00257 -0.00346 0.04882 22 10 H 1S 0.00094 0.02961 0.00713 -0.00118 -0.01656 23 11 C 1S -0.00623 0.03874 -0.00589 0.02893 -0.00161 24 1PX -0.01300 0.21674 -0.02358 0.17291 -0.00235 25 1PY -0.00010 0.02881 -0.00587 0.02422 -0.00054 26 1PZ -0.00530 0.08570 -0.01112 0.06691 0.00576 27 12 H 1S 0.00194 -0.00883 0.00200 -0.00736 0.00801 28 13 H 1S 0.00158 -0.00292 -0.00111 -0.00136 0.00077 29 14 C 1S -0.00161 0.02114 -0.00454 0.02399 -0.00623 30 1PX -0.00235 -0.00974 -0.00109 -0.01486 -0.01300 31 1PY 0.00054 -0.02376 0.00618 -0.02103 0.00010 32 1PZ 0.00576 0.00213 -0.00822 0.00303 -0.00530 33 15 H 1S 0.00077 0.02843 -0.00430 0.02096 0.00158 34 16 H 1S 0.00801 0.03190 -0.00799 0.03363 0.00194 6 7 8 9 10 6 1PX 1.01767 7 1PY 0.02803 0.99438 8 1PZ 0.00046 -0.02226 1.05793 9 3 H 1S -0.00791 0.01958 -0.01011 0.86040 10 4 H 1S 0.42482 0.37951 -0.56471 -0.01506 0.86040 11 5 C 1S -0.36404 0.23884 0.25195 0.03973 -0.01254 12 1PX 0.19563 0.30705 0.62706 0.05922 -0.01446 13 1PY 0.34512 -0.06633 -0.12692 -0.02660 0.00642 14 1PZ 0.51734 -0.18003 0.07840 -0.01956 0.02001 15 6 H 1S 0.01592 -0.00257 -0.00346 -0.01272 -0.01975 16 7 H 1S 0.02961 -0.00713 -0.00118 0.00736 0.07762 17 8 C 1S -0.00661 0.00701 -0.01552 -0.01254 0.03973 18 1PX -0.00375 0.02616 -0.02604 -0.01446 0.05922 19 1PY -0.01751 0.01576 -0.00016 -0.00642 0.02660 20 1PZ -0.01861 0.00042 -0.01817 0.02001 -0.01956 21 9 H 1S 0.00304 -0.06703 0.00968 -0.01975 -0.01272 22 10 H 1S -0.03878 0.01699 -0.03419 0.07762 0.00736 23 11 C 1S 0.02114 0.00454 0.02399 0.00347 0.00412 24 1PX -0.00974 0.00110 -0.01486 0.00308 0.02535 25 1PY 0.02376 0.00617 0.02103 0.00008 0.00137 26 1PZ 0.00213 0.00822 0.00303 0.00155 0.00845 27 12 H 1S 0.03190 0.00799 0.03363 0.00251 0.00017 28 13 H 1S 0.02843 0.00430 0.02096 0.00307 0.00663 29 14 C 1S 0.03874 0.00589 0.02893 0.00412 0.00347 30 1PX 0.21674 0.02357 0.17291 0.02535 0.00308 31 1PY -0.02881 -0.00587 -0.02422 -0.00138 -0.00008 32 1PZ 0.08569 0.01111 0.06691 0.00845 0.00155 33 15 H 1S -0.00292 0.00111 -0.00136 0.00663 0.00307 34 16 H 1S -0.00883 -0.00200 -0.00736 0.00017 0.00251 11 12 13 14 15 11 5 C 1S 1.12578 12 1PX -0.02959 0.97675 13 1PY 0.03207 0.00185 1.09160 14 1PZ 0.03737 -0.02711 -0.05140 1.07107 15 6 H 1S 0.55265 -0.07394 0.80585 -0.10664 0.86055 16 7 H 1S 0.55197 -0.24886 -0.30585 0.70667 -0.00473 17 8 C 1S -0.03352 0.04113 0.02948 0.01855 0.01337 18 1PX 0.04113 -0.22761 -0.07258 -0.12721 -0.01305 19 1PY -0.02948 0.07259 0.02735 0.04501 0.00989 20 1PZ 0.01855 -0.12721 -0.04501 -0.11471 -0.00231 21 9 H 1S 0.01337 -0.01305 -0.00989 -0.00232 0.00224 22 10 H 1S 0.00442 0.00083 -0.01596 0.00355 0.00060 23 11 C 1S 0.01338 -0.10905 -0.04848 -0.06715 -0.00493 24 1PX 0.13425 -0.39934 -0.14974 -0.22225 -0.00217 25 1PY 0.01916 -0.08602 -0.01755 -0.05034 0.00125 26 1PZ 0.04722 -0.17248 -0.05771 -0.09419 -0.00014 27 12 H 1S -0.00018 -0.02665 -0.00072 -0.01328 0.00695 28 13 H 1S 0.00678 -0.01463 -0.00293 -0.01107 0.00627 29 14 C 1S -0.00408 -0.00977 0.00386 -0.01324 0.00898 30 1PX -0.03228 0.00403 0.00649 -0.02103 -0.00558 31 1PY 0.00101 0.02303 0.01047 0.01487 0.01360 32 1PZ -0.01373 0.00082 0.00226 -0.01110 -0.00222 33 15 H 1S 0.00872 -0.03324 -0.01349 -0.01839 -0.00233 34 16 H 1S 0.00886 -0.03406 -0.01418 -0.02069 -0.00190 16 17 18 19 20 16 7 H 1S 0.84735 17 8 C 1S 0.00442 1.12578 18 1PX 0.00083 -0.02959 0.97675 19 1PY 0.01596 -0.03207 -0.00184 1.09160 20 1PZ 0.00356 0.03737 -0.02711 0.05140 1.07108 21 9 H 1S 0.00060 0.55265 -0.07394 -0.80584 -0.10669 22 10 H 1S 0.04856 0.55197 -0.24886 0.30582 0.70669 23 11 C 1S 0.00557 -0.00408 -0.00977 -0.00386 -0.01324 24 1PX 0.02395 -0.03228 0.00403 -0.00648 -0.02103 25 1PY -0.00114 -0.00101 -0.02303 0.01047 -0.01487 26 1PZ 0.01318 -0.01373 0.00081 -0.00226 -0.01110 27 12 H 1S 0.00664 0.00886 -0.03406 0.01418 -0.02069 28 13 H 1S 0.00094 0.00872 -0.03324 0.01349 -0.01839 29 14 C 1S -0.00831 0.01338 -0.10906 0.04848 -0.06715 30 1PX -0.05390 0.13425 -0.39934 0.14976 -0.22224 31 1PY 0.00718 -0.01917 0.08603 -0.01756 0.05034 32 1PZ -0.01903 0.04722 -0.17247 0.05772 -0.09418 33 15 H 1S 0.00272 0.00678 -0.01463 0.00293 -0.01107 34 16 H 1S 0.00598 -0.00018 -0.02665 0.00072 -0.01328 21 22 23 24 25 21 9 H 1S 0.86055 22 10 H 1S -0.00473 0.84735 23 11 C 1S 0.00898 -0.00831 1.12021 24 1PX -0.00558 -0.05390 -0.01285 1.02159 25 1PY -0.01360 -0.00718 0.05876 -0.01116 1.02268 26 1PZ -0.00222 -0.01904 -0.00557 -0.04215 -0.00663 27 12 H 1S -0.00190 0.00598 0.55414 -0.38116 0.39786 28 13 H 1S -0.00233 0.00272 0.55442 0.14251 0.39765 29 14 C 1S -0.00493 0.00557 0.30566 0.07347 -0.49466 30 1PX -0.00216 0.02395 0.07347 0.66356 0.05108 31 1PY -0.00125 0.00114 0.49466 -0.05109 -0.64588 32 1PZ -0.00014 0.01318 0.02927 0.22349 0.02005 33 15 H 1S 0.00627 0.00094 -0.00782 -0.01767 0.01327 34 16 H 1S 0.00695 0.00664 -0.00977 -0.01886 0.01440 26 27 28 29 30 26 1PZ 1.11826 27 12 H 1S 0.59661 0.85712 28 13 H 1S -0.69468 -0.00939 0.85549 29 14 C 1S 0.02924 -0.00977 -0.00782 1.12021 30 1PX 0.22349 -0.01886 -0.01767 -0.01285 1.02159 31 1PY -0.02010 -0.01440 -0.01328 -0.05876 0.01116 32 1PZ 0.19202 -0.01873 0.00310 -0.00558 -0.04215 33 15 H 1S 0.00310 0.07689 -0.02602 0.55442 0.14251 34 16 H 1S -0.01873 -0.02593 0.07689 0.55414 -0.38116 31 32 33 34 31 1PY 1.02268 32 1PZ 0.00662 1.11826 33 15 H 1S -0.39762 -0.69470 0.85549 34 16 H 1S -0.39789 0.59659 -0.00939 0.85712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10117 2 1PX 0.00000 1.01767 3 1PY 0.00000 0.00000 0.99438 4 1PZ 0.00000 0.00000 0.00000 1.05793 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10117 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 1.01767 7 1PY 0.00000 0.99438 8 1PZ 0.00000 0.00000 1.05793 9 3 H 1S 0.00000 0.00000 0.00000 0.86040 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86040 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.12578 12 1PX 0.00000 0.97675 13 1PY 0.00000 0.00000 1.09160 14 1PZ 0.00000 0.00000 0.00000 1.07107 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86055 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 0.84735 17 8 C 1S 0.00000 1.12578 18 1PX 0.00000 0.00000 0.97675 19 1PY 0.00000 0.00000 0.00000 1.09160 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07108 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 0.86055 22 10 H 1S 0.00000 0.84735 23 11 C 1S 0.00000 0.00000 1.12021 24 1PX 0.00000 0.00000 0.00000 1.02159 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02268 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 1.11826 27 12 H 1S 0.00000 0.85712 28 13 H 1S 0.00000 0.00000 0.85549 29 14 C 1S 0.00000 0.00000 0.00000 1.12021 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02159 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 1.02268 32 1PZ 0.00000 1.11826 33 15 H 1S 0.00000 0.00000 0.85549 34 16 H 1S 0.00000 0.00000 0.00000 0.85712 Gross orbital populations: 1 1 1 C 1S 1.10117 2 1PX 1.01767 3 1PY 0.99438 4 1PZ 1.05793 5 2 C 1S 1.10117 6 1PX 1.01767 7 1PY 0.99438 8 1PZ 1.05793 9 3 H 1S 0.86040 10 4 H 1S 0.86040 11 5 C 1S 1.12578 12 1PX 0.97675 13 1PY 1.09160 14 1PZ 1.07107 15 6 H 1S 0.86055 16 7 H 1S 0.84735 17 8 C 1S 1.12578 18 1PX 0.97675 19 1PY 1.09160 20 1PZ 1.07108 21 9 H 1S 0.86055 22 10 H 1S 0.84735 23 11 C 1S 1.12021 24 1PX 1.02159 25 1PY 1.02268 26 1PZ 1.11826 27 12 H 1S 0.85712 28 13 H 1S 0.85549 29 14 C 1S 1.12021 30 1PX 1.02159 31 1PY 1.02268 32 1PZ 1.11826 33 15 H 1S 0.85549 34 16 H 1S 0.85712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171149 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860401 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.265209 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860554 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847355 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265209 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847355 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282732 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857116 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.855486 0.000000 0.000000 0.000000 14 C 0.000000 4.282731 0.000000 0.000000 15 H 0.000000 0.000000 0.855486 0.000000 16 H 0.000000 0.000000 0.000000 0.857116 Mulliken charges: 1 1 C -0.171148 2 C -0.171149 3 H 0.139599 4 H 0.139599 5 C -0.265209 6 H 0.139446 7 H 0.152645 8 C -0.265209 9 H 0.139446 10 H 0.152645 11 C -0.282732 12 H 0.142884 13 H 0.144514 14 C -0.282731 15 H 0.144514 16 H 0.142884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031549 2 C -0.031549 5 C 0.026882 8 C 0.026882 11 C 0.004667 14 C 0.004667 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7795 Y= 0.0000 Z= 0.2581 Tot= 0.8211 N-N= 1.440356394974D+02 E-N=-2.461586589170D+02 KE=-2.101994016982D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.060399 -1.074783 2 O -0.955501 -0.971115 3 O -0.928868 -0.940850 4 O -0.808381 -0.817876 5 O -0.754275 -0.777618 6 O -0.658668 -0.680371 7 O -0.621718 -0.612487 8 O -0.590561 -0.585899 9 O -0.533260 -0.499263 10 O -0.514846 -0.490263 11 O -0.503642 -0.504223 12 O -0.466506 -0.453569 13 O -0.463559 -0.480509 14 O -0.443039 -0.448062 15 O -0.431268 -0.457415 16 O -0.331261 -0.360787 17 O -0.329852 -0.354878 18 V 0.013852 -0.259831 19 V 0.026064 -0.254550 20 V 0.093901 -0.218218 21 V 0.181353 -0.166431 22 V 0.190798 -0.187154 23 V 0.206951 -0.150588 24 V 0.207819 -0.237671 25 V 0.213762 -0.214286 26 V 0.215448 -0.180739 27 V 0.222053 -0.241076 28 V 0.227474 -0.243893 29 V 0.232674 -0.248760 30 V 0.236250 -0.189434 31 V 0.236852 -0.207113 32 V 0.241636 -0.200498 33 V 0.242623 -0.228739 34 V 0.246722 -0.213007 Total kinetic energy from orbitals=-2.101994016982D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FTS|RPM6|ZDO|C6H10|HP814|01-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq rpm6 scrf geom=connectivity gfprint in tegral=grid=ultrafine pop=full||TS||0,1|C,-1.2621804801,0.7049135487,- 0.284167066|C,-1.2613950483,-0.7063463165,-0.2841289204|H,-1.847679655 3,1.2213806462,-1.0448182514|H,-1.8463200298,-1.2235048701,-1.04475210 3|C,-0.3795349858,-1.4106410135,0.5093382641|H,-0.2625782106,-2.481489 2428,0.3999452595|H,-0.0591714338,-1.0423552226,1.4797978196|C,-0.3811 055861,1.4102309998,0.509263824|H,-0.2653375764,2.4812027202,0.3998151 744|H,-0.0603349869,1.0423528514,1.4797436664|C,1.4557068436,-0.689935 2443,-0.2549576933|H,1.9803426762,-1.2463311788,0.5129899583|H,1.29555 14104,-1.245618999,-1.1711087132|C,1.4549345962,0.6915308343,-0.254995 1838|H,1.2941585152,1.2469859352,-1.1711762839|H,1.9789489513,1.248555 5519,0.5129212488||Version=EM64W-G09RevD.01|State=1-A|HF=0.1113532|RMS D=8.385e-009|RMSF=3.398e-006|Dipole=0.3066889,0.0001761,0.1015379|PG=C 01 [X(C6H10)]||@ THE THINKER DIES, BUT HIS THOUGHTS ARE BEYOND THE REACH OF DESTRUCTION. MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:38:48 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: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.chk" -- TS -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.2621804801,0.7049135487,-0.284167066 C,0,-1.2613950483,-0.7063463165,-0.2841289204 H,0,-1.8476796553,1.2213806462,-1.0448182514 H,0,-1.8463200298,-1.2235048701,-1.044752103 C,0,-0.3795349858,-1.4106410135,0.5093382641 H,0,-0.2625782106,-2.4814892428,0.3999452595 H,0,-0.0591714338,-1.0423552226,1.4797978196 C,0,-0.3811055861,1.4102309998,0.509263824 H,0,-0.2653375764,2.4812027202,0.3998151744 H,0,-0.0603349869,1.0423528514,1.4797436664 C,0,1.4557068436,-0.6899352443,-0.2549576933 H,0,1.9803426762,-1.2463311788,0.5129899583 H,0,1.2955514104,-1.245618999,-1.1711087132 C,0,1.4549345962,0.6915308343,-0.2549951838 H,0,1.2941585152,1.2469859352,-1.1711762839 H,0,1.9789489513,1.2485555519,0.5129212488 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4113 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.09 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.3796 calculate D2E/DX2 analytically ! ! R4 R(2,4) 1.09 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.3796 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0828 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.0863 calculate D2E/DX2 analytically ! ! R8 R(5,11) 2.1146 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(8,10) 1.0863 calculate D2E/DX2 analytically ! ! R11 R(8,14) 2.1146 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0838 calculate D2E/DX2 analytically ! ! R13 R(11,13) 1.0834 calculate D2E/DX2 analytically ! ! R14 R(11,14) 1.3815 calculate D2E/DX2 analytically ! ! R15 R(14,15) 1.0834 calculate D2E/DX2 analytically ! ! R16 R(14,16) 1.0838 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.3029 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 120.7222 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 120.142 calculate D2E/DX2 analytically ! ! A4 A(1,2,4) 118.3029 calculate D2E/DX2 analytically ! ! A5 A(1,2,5) 120.7223 calculate D2E/DX2 analytically ! ! A6 A(4,2,5) 120.142 calculate D2E/DX2 analytically ! ! A7 A(2,5,6) 121.053 calculate D2E/DX2 analytically ! ! A8 A(2,5,7) 121.9544 calculate D2E/DX2 analytically ! ! A9 A(2,5,11) 99.9561 calculate D2E/DX2 analytically ! ! A10 A(6,5,7) 113.1849 calculate D2E/DX2 analytically ! ! A11 A(6,5,11) 101.9353 calculate D2E/DX2 analytically ! ! A12 A(7,5,11) 87.2141 calculate D2E/DX2 analytically ! ! A13 A(1,8,9) 121.0531 calculate D2E/DX2 analytically ! ! A14 A(1,8,10) 121.9544 calculate D2E/DX2 analytically ! ! A15 A(1,8,14) 99.9561 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.1848 calculate D2E/DX2 analytically ! ! A17 A(9,8,14) 101.9351 calculate D2E/DX2 analytically ! ! A18 A(10,8,14) 87.2143 calculate D2E/DX2 analytically ! ! A19 A(5,11,12) 89.3724 calculate D2E/DX2 analytically ! ! A20 A(5,11,13) 90.1451 calculate D2E/DX2 analytically ! ! A21 A(5,11,14) 109.8978 calculate D2E/DX2 analytically ! ! A22 A(12,11,13) 114.044 calculate D2E/DX2 analytically ! ! A23 A(12,11,14) 120.9091 calculate D2E/DX2 analytically ! ! A24 A(13,11,14) 120.8505 calculate D2E/DX2 analytically ! ! A25 A(8,14,11) 109.8979 calculate D2E/DX2 analytically ! ! A26 A(8,14,15) 90.1451 calculate D2E/DX2 analytically ! ! A27 A(8,14,16) 89.3722 calculate D2E/DX2 analytically ! ! A28 A(11,14,15) 120.8505 calculate D2E/DX2 analytically ! ! A29 A(11,14,16) 120.9092 calculate D2E/DX2 analytically ! ! A30 A(15,14,16) 114.0439 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -0.0001 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,5) 169.5654 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -169.5655 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,5) -0.0001 calculate D2E/DX2 analytically ! ! D5 D(2,1,8,9) 170.119 calculate D2E/DX2 analytically ! ! D6 D(2,1,8,10) -33.359 calculate D2E/DX2 analytically ! ! D7 D(2,1,8,14) 59.5837 calculate D2E/DX2 analytically ! ! D8 D(3,1,8,9) 0.7448 calculate D2E/DX2 analytically ! ! D9 D(3,1,8,10) 157.2668 calculate D2E/DX2 analytically ! ! D10 D(3,1,8,14) -109.7905 calculate D2E/DX2 analytically ! ! D11 D(1,2,5,6) -170.1191 calculate D2E/DX2 analytically ! ! D12 D(1,2,5,7) 33.3589 calculate D2E/DX2 analytically ! ! D13 D(1,2,5,11) -59.5835 calculate D2E/DX2 analytically ! ! D14 D(4,2,5,6) -0.7449 calculate D2E/DX2 analytically ! ! D15 D(4,2,5,7) -157.2669 calculate D2E/DX2 analytically ! ! D16 D(4,2,5,11) 109.7907 calculate D2E/DX2 analytically ! ! D17 D(2,5,11,12) 174.881 calculate D2E/DX2 analytically ! ! D18 D(2,5,11,13) -71.0752 calculate D2E/DX2 analytically ! ! D19 D(2,5,11,14) 52.0366 calculate D2E/DX2 analytically ! ! D20 D(6,5,11,12) -60.2017 calculate D2E/DX2 analytically ! ! D21 D(6,5,11,13) 53.8422 calculate D2E/DX2 analytically ! ! D22 D(6,5,11,14) 176.954 calculate D2E/DX2 analytically ! ! D23 D(7,5,11,12) 52.914 calculate D2E/DX2 analytically ! ! D24 D(7,5,11,13) 166.9579 calculate D2E/DX2 analytically ! ! D25 D(7,5,11,14) -69.9303 calculate D2E/DX2 analytically ! ! D26 D(1,8,14,11) -52.0369 calculate D2E/DX2 analytically ! ! D27 D(1,8,14,15) 71.075 calculate D2E/DX2 analytically ! ! D28 D(1,8,14,16) -174.8813 calculate D2E/DX2 analytically ! ! D29 D(9,8,14,11) -176.9543 calculate D2E/DX2 analytically ! ! D30 D(9,8,14,15) -53.8424 calculate D2E/DX2 analytically ! ! D31 D(9,8,14,16) 60.2013 calculate D2E/DX2 analytically ! ! D32 D(10,8,14,11) 69.9301 calculate D2E/DX2 analytically ! ! D33 D(10,8,14,15) -166.9581 calculate D2E/DX2 analytically ! ! D34 D(10,8,14,16) -52.9143 calculate D2E/DX2 analytically ! ! D35 D(5,11,14,8) 0.0001 calculate D2E/DX2 analytically ! ! D36 D(5,11,14,15) -102.67 calculate D2E/DX2 analytically ! ! D37 D(5,11,14,16) 101.7198 calculate D2E/DX2 analytically ! ! D38 D(12,11,14,8) -101.7196 calculate D2E/DX2 analytically ! ! D39 D(12,11,14,15) 155.6103 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D41 D(13,11,14,8) 102.6701 calculate D2E/DX2 analytically ! ! D42 D(13,11,14,15) 0.0 calculate D2E/DX2 analytically ! ! D43 D(13,11,14,16) -155.6102 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 -1.262180 0.704914 -0.284167 2 6 0 -1.261395 -0.706346 -0.284129 3 1 0 -1.847680 1.221381 -1.044818 4 1 0 -1.846320 -1.223505 -1.044752 5 6 0 -0.379535 -1.410641 0.509338 6 1 0 -0.262578 -2.481489 0.399945 7 1 0 -0.059171 -1.042355 1.479798 8 6 0 -0.381106 1.410231 0.509264 9 1 0 -0.265338 2.481203 0.399815 10 1 0 -0.060335 1.042353 1.479744 11 6 0 1.455707 -0.689935 -0.254958 12 1 0 1.980343 -1.246331 0.512990 13 1 0 1.295551 -1.245619 -1.171109 14 6 0 1.454935 0.691531 -0.254995 15 1 0 1.294159 1.246986 -1.171176 16 1 0 1.978949 1.248556 0.512921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.411260 0.000000 3 H 1.090017 2.153720 0.000000 4 H 2.153719 1.090017 2.444886 0.000000 5 C 2.425754 1.379601 3.390927 2.145152 0.000000 6 H 3.408867 2.148657 4.279151 2.485541 1.082757 7 H 2.758940 2.160945 3.833660 3.098398 1.086305 8 C 1.379601 2.425754 2.145152 3.390927 2.820872 9 H 2.148658 3.408868 2.485543 4.279152 3.895059 10 H 2.160944 2.758938 3.098397 3.833658 2.657208 11 C 3.055056 2.717308 3.897354 3.436838 2.114634 12 H 3.867399 3.381693 4.813535 4.131638 2.365594 13 H 3.336650 2.759624 3.997742 3.144489 2.378455 14 C 2.717305 3.055054 3.436833 3.897353 2.892855 15 H 2.759619 3.336647 3.144482 3.997739 3.562072 16 H 3.381688 3.867397 4.131631 4.813534 3.554404 6 7 8 9 10 6 H 0.000000 7 H 1.810680 0.000000 8 C 3.895059 2.657209 0.000000 9 H 4.962693 3.691115 1.082757 0.000000 10 H 3.691115 2.084708 1.086305 1.810680 0.000000 11 C 2.567307 2.329900 2.892855 3.666993 2.882428 12 H 2.563023 2.266262 3.554402 4.353205 3.215129 13 H 2.534434 2.983940 3.562074 4.335133 3.755031 14 C 3.666995 2.882427 2.114631 2.567302 2.329901 15 H 4.335133 3.755030 2.378453 2.534430 2.983941 16 H 4.353211 3.215129 2.365589 2.563013 2.266262 11 12 13 14 15 11 C 0.000000 12 H 1.083772 0.000000 13 H 1.083405 1.818001 0.000000 14 C 1.381466 2.149689 2.148771 0.000000 15 H 2.148771 3.086081 2.492605 1.083405 0.000000 16 H 2.149690 2.494887 3.086081 1.083773 1.818000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.261051 -0.705624 -0.284069 2 6 0 1.261053 0.705636 -0.284031 3 1 0 1.846261 -1.222418 -1.044720 4 1 0 1.846266 1.222468 -1.044654 5 6 0 0.379586 1.410423 0.509437 6 1 0 0.263227 2.481336 0.400044 7 1 0 0.059017 1.042316 1.479896 8 6 0 0.379582 -1.410450 0.509362 9 1 0 0.263217 -2.481357 0.399913 10 1 0 0.059017 -1.042393 1.479842 11 6 0 -1.456058 0.690741 -0.254859 12 1 0 -1.980383 1.247430 0.513088 13 1 0 -1.295592 1.246336 -1.171010 14 6 0 -1.456057 -0.690725 -0.254897 15 1 0 -1.295591 -1.246270 -1.171078 16 1 0 -1.980382 -1.247457 0.513020 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3980232 3.8665117 2.4551377 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.383040293676 -1.333436229914 -0.536812126455 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 2.383044397854 1.333458830734 -0.536740041681 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H3 Shell 3 S 6 bf 9 - 9 3.488928532566 -2.310034932985 -1.974234549538 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H4 Shell 4 S 6 bf 10 - 10 3.488937659062 2.310129833575 -1.974109547125 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 C5 Shell 5 SP 6 bf 11 - 14 0.717313420875 2.665312752228 0.962695632493 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 H6 Shell 6 S 6 bf 15 - 15 0.497426527756 4.689045666427 0.755972812847 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 H7 Shell 7 S 6 bf 16 - 16 0.111525734248 1.969691441829 2.796598415381 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 0.717306452814 -2.665363634937 0.962554961150 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 0.497407176325 -4.689084475290 0.755726987721 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 0.111525938093 -1.969836498628 2.796496080702 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 -2.751550560993 1.305311936580 -0.481614411566 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 -3.742381658852 2.357301006260 0.969596334432 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 -2.448314660821 2.355232981380 -2.212888935527 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 -2.751548158563 -1.305281021779 -0.481685258216 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -2.448311242885 -2.355108437105 -2.213016625532 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 -3.742379079475 -2.357352382944 0.969466492291 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 144.0356394974 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM (using non-symmetric T matrix). Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 16. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 1.261051 -0.705624 -0.284069 2 C 2 1.9255 1.100 1.261053 0.705636 -0.284031 3 H 3 1.4430 1.100 1.846261 -1.222418 -1.044720 4 H 4 1.4430 1.100 1.846266 1.222468 -1.044654 5 C 5 1.9255 1.100 0.379586 1.410423 0.509437 6 H 6 1.4430 1.100 0.263227 2.481336 0.400044 7 H 7 1.4430 1.100 0.059017 1.042316 1.479896 8 C 8 1.9255 1.100 0.379582 -1.410450 0.509362 9 H 9 1.4430 1.100 0.263217 -2.481357 0.399913 10 H 10 1.4430 1.100 0.059017 -1.042393 1.479842 11 C 11 1.9255 1.100 -1.456058 0.690741 -0.254859 12 H 12 1.4430 1.100 -1.980383 1.247430 0.513088 13 H 13 1.4430 1.100 -1.295592 1.246336 -1.171010 14 C 14 1.9255 1.100 -1.456057 -0.690725 -0.254897 15 H 15 1.4430 1.100 -1.295591 -1.246270 -1.171078 16 H 16 1.4430 1.100 -1.980382 -1.247457 0.513020 ------------------------------------------------------------------------------ Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hp814\Desktop\YR3 Computational Lab\Transition state\E.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=4695941. 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. Inv3: Mode=1 IEnd= 4392300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 917. Iteration 1 A*A^-1 deviation from orthogonality is 5.66D-15 for 917 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 279. Iteration 1 A^-1*A deviation from orthogonality is 2.28D-13 for 875 845. Error on total polarization charges = 0.00016 SCF Done: E(RPM6) = 0.111353238062 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=4790392. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.52D-01 Max=3.90D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=3.94D-02 Max=2.02D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.57D-03 Max=3.23D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.17D-04 Max=8.86D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.21D-04 Max=5.67D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.66D-05 Max=8.10D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=9.43D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=3.52D-07 Max=1.80D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 3 RMS=3.74D-08 Max=1.56D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=4.45D-09 Max=1.50D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 70.45 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 -- -1.06040 -0.95550 -0.92887 -0.80838 -0.75428 Alpha occ. eigenvalues -- -0.65867 -0.62172 -0.59056 -0.53326 -0.51485 Alpha occ. eigenvalues -- -0.50364 -0.46651 -0.46356 -0.44304 -0.43127 Alpha occ. eigenvalues -- -0.33126 -0.32985 Alpha virt. eigenvalues -- 0.01385 0.02606 0.09390 0.18135 0.19080 Alpha virt. eigenvalues -- 0.20695 0.20782 0.21376 0.21545 0.22205 Alpha virt. eigenvalues -- 0.22747 0.23267 0.23625 0.23685 0.24164 Alpha virt. eigenvalues -- 0.24262 0.24672 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.06040 -0.95550 -0.92887 -0.80838 -0.75428 1 1 C 1S 0.42200 -0.30372 -0.28896 -0.26830 0.18387 2 1PX -0.08888 -0.01667 0.08314 -0.15154 0.01674 3 1PY 0.06895 -0.06971 0.20554 -0.20485 -0.12157 4 1PZ 0.05915 -0.01164 -0.06492 0.17811 0.00864 5 2 C 1S 0.42200 -0.30372 0.28896 -0.26830 -0.18387 6 1PX -0.08888 -0.01667 -0.08314 -0.15154 -0.01674 7 1PY -0.06896 0.06971 0.20554 0.20484 -0.12157 8 1PZ 0.05915 -0.01164 0.06493 0.17812 -0.00865 9 3 H 1S 0.13906 -0.12345 -0.13555 -0.18285 0.11953 10 4 H 1S 0.13906 -0.12345 0.13555 -0.18285 -0.11953 11 5 C 1S 0.34911 -0.08800 0.47049 0.36972 -0.03973 12 1PX 0.04215 -0.11805 0.05705 -0.05743 -0.16557 13 1PY -0.09885 0.03973 0.01027 0.08378 0.02366 14 1PZ -0.05805 0.03531 -0.05795 0.11984 0.05093 15 6 H 1S 0.12061 -0.01542 0.22522 0.21544 0.00885 16 7 H 1S 0.16059 -0.00659 0.17442 0.23556 0.03537 17 8 C 1S 0.34911 -0.08799 -0.47049 0.36972 0.03973 18 1PX 0.04215 -0.11805 -0.05705 -0.05743 0.16557 19 1PY 0.09886 -0.03973 0.01027 -0.08378 0.02367 20 1PZ -0.05805 0.03530 0.05795 0.11983 -0.05093 21 9 H 1S 0.12061 -0.01542 -0.22522 0.21544 -0.00885 22 10 H 1S 0.16059 -0.00659 -0.17442 0.23556 -0.03537 23 11 C 1S 0.27637 0.50683 0.11904 -0.12846 0.40890 24 1PX 0.04601 -0.04441 0.03286 0.05775 -0.03627 25 1PY -0.06294 -0.14475 0.08497 0.08372 0.27839 26 1PZ 0.01238 -0.00570 0.01083 0.06270 -0.00393 27 12 H 1S 0.11247 0.20945 0.07892 -0.01849 0.28770 28 13 H 1S 0.11843 0.19685 0.08198 -0.05946 0.27293 29 14 C 1S 0.27637 0.50683 -0.11904 -0.12846 -0.40890 30 1PX 0.04601 -0.04441 -0.03286 0.05775 0.03627 31 1PY 0.06294 0.14475 0.08497 -0.08373 0.27839 32 1PZ 0.01238 -0.00570 -0.01083 0.06270 0.00395 33 15 H 1S 0.11843 0.19685 -0.08198 -0.05946 -0.27293 34 16 H 1S 0.11247 0.20945 -0.07892 -0.01848 -0.28770 6 7 8 9 10 O O O O O Eigenvalues -- -0.65867 -0.62172 -0.59056 -0.53326 -0.51485 1 1 C 1S 0.27939 0.00132 0.02428 -0.01996 -0.02045 2 1PX 0.07176 0.12992 0.20951 0.18043 0.14551 3 1PY -0.16596 -0.29998 0.03870 0.29013 -0.04775 4 1PZ -0.11852 -0.23331 -0.13339 -0.15637 -0.07278 5 2 C 1S -0.27939 0.00132 0.02428 -0.01996 -0.02045 6 1PX -0.07176 0.12992 0.20951 0.18043 0.14551 7 1PY -0.16596 0.30000 -0.03870 -0.29013 0.04775 8 1PZ 0.11851 -0.23329 -0.13339 -0.15639 -0.07278 9 3 H 1S 0.25941 0.24508 0.13870 0.04163 0.10217 10 4 H 1S -0.25941 0.24508 0.13870 0.04163 0.10217 11 5 C 1S 0.24169 0.06078 -0.00848 -0.00339 0.02975 12 1PX -0.14874 0.01532 -0.08533 -0.24124 -0.01506 13 1PY 0.11821 0.34445 0.09938 0.04783 0.05004 14 1PZ 0.25198 -0.15488 0.16049 0.30057 0.15667 15 6 H 1S 0.18697 0.26074 0.05842 0.03651 0.03478 16 7 H 1S 0.24391 -0.14563 0.10667 0.23279 0.11176 17 8 C 1S -0.24169 0.06078 -0.00848 -0.00339 0.02975 18 1PX 0.14874 0.01532 -0.08533 -0.24124 -0.01506 19 1PY 0.11822 -0.34445 -0.09939 -0.04785 -0.05004 20 1PZ -0.25198 -0.15490 0.16049 0.30057 0.15667 21 9 H 1S -0.18697 0.26074 0.05842 0.03651 0.03478 22 10 H 1S -0.24391 -0.14563 0.10667 0.23279 0.11177 23 11 C 1S -0.14504 0.01006 -0.00212 -0.02189 0.02025 24 1PX 0.03196 -0.00524 -0.19800 0.10851 0.11950 25 1PY -0.09447 0.09648 0.04225 0.20612 -0.55556 26 1PZ 0.05055 -0.13669 0.42631 -0.22221 -0.04048 27 12 H 1S -0.07737 -0.02142 0.27983 -0.06841 -0.25819 28 13 H 1S -0.12619 0.11955 -0.24119 0.20377 -0.16400 29 14 C 1S 0.14504 0.01006 -0.00212 -0.02189 0.02025 30 1PX -0.03195 -0.00524 -0.19800 0.10851 0.11950 31 1PY -0.09447 -0.09647 -0.04227 -0.20611 0.55556 32 1PZ -0.05056 -0.13670 0.42631 -0.22222 -0.04045 33 15 H 1S 0.12619 0.11955 -0.24119 0.20377 -0.16400 34 16 H 1S 0.07737 -0.02142 0.27983 -0.06841 -0.25819 11 12 13 14 15 O O O O O Eigenvalues -- -0.50364 -0.46651 -0.46356 -0.44304 -0.43127 1 1 C 1S 0.06294 0.02482 -0.06631 -0.04567 0.02000 2 1PX -0.14579 0.29064 -0.25089 -0.03484 0.14528 3 1PY 0.00446 -0.17178 0.02492 -0.38876 0.00579 4 1PZ 0.20541 0.28583 0.20514 -0.19104 -0.13402 5 2 C 1S -0.06294 0.02482 0.06631 -0.04567 -0.02000 6 1PX 0.14579 0.29063 0.25089 -0.03484 -0.14528 7 1PY 0.00447 0.17176 0.02494 0.38877 0.00578 8 1PZ -0.20540 0.28584 -0.20513 -0.19102 0.13402 9 3 H 1S -0.13088 0.04666 -0.27151 0.22277 0.15856 10 4 H 1S 0.13088 0.04665 0.27152 0.22277 -0.15856 11 5 C 1S -0.04965 -0.00704 -0.05171 -0.00717 0.00904 12 1PX -0.09058 0.31194 -0.11474 -0.06486 0.10344 13 1PY 0.48486 -0.03609 -0.01830 -0.33422 0.05926 14 1PZ -0.11376 0.22555 0.29755 0.04847 -0.23674 15 6 H 1S 0.34602 -0.07666 -0.05802 -0.27315 0.06311 16 7 H 1S -0.18115 0.08504 0.20412 0.16314 -0.18432 17 8 C 1S 0.04965 -0.00704 0.05171 -0.00717 -0.00904 18 1PX 0.09059 0.31194 0.11474 -0.06486 -0.10344 19 1PY 0.48486 0.03608 -0.01828 0.33422 0.05924 20 1PZ 0.11378 0.22556 -0.29755 0.04849 0.23674 21 9 H 1S -0.34602 -0.07666 0.05802 -0.27315 -0.06311 22 10 H 1S 0.18115 0.08505 -0.20412 0.16314 0.18432 23 11 C 1S -0.02311 0.01095 0.00007 -0.00358 0.00187 24 1PX 0.00015 -0.30470 -0.11726 0.15808 -0.15863 25 1PY -0.00401 0.03465 -0.00110 0.10898 0.00222 26 1PZ -0.04399 -0.18873 0.26875 0.04191 0.37871 27 12 H 1S -0.03437 0.02521 0.20372 0.00926 0.28343 28 13 H 1S 0.02295 0.09208 -0.19750 0.03442 -0.27952 29 14 C 1S 0.02311 0.01095 -0.00007 -0.00358 -0.00187 30 1PX -0.00015 -0.30470 0.11726 0.15808 0.15863 31 1PY -0.00402 -0.03464 -0.00109 -0.10898 0.00224 32 1PZ 0.04399 -0.18872 -0.26876 0.04191 -0.37871 33 15 H 1S -0.02295 0.09207 0.19750 0.03442 0.27952 34 16 H 1S 0.03438 0.02522 -0.20372 0.00926 -0.28343 16 17 18 19 20 O O V V V Eigenvalues -- -0.33126 -0.32985 0.01385 0.02606 0.09390 1 1 C 1S 0.00018 0.00616 -0.00472 0.01932 0.05547 2 1PX -0.21107 0.33958 -0.22507 0.34871 0.29396 3 1PY 0.03518 -0.02328 0.04832 -0.00836 -0.00144 4 1PZ -0.25751 0.29420 -0.20616 0.29757 0.29059 5 2 C 1S -0.00018 0.00616 -0.00472 -0.01932 -0.05547 6 1PX 0.21114 0.33953 -0.22506 -0.34871 -0.29396 7 1PY 0.03517 0.02325 -0.04830 -0.00834 -0.00143 8 1PZ 0.25757 0.29416 -0.20616 -0.29757 -0.29059 9 3 H 1S 0.05402 -0.00665 -0.03308 -0.01181 -0.00189 10 4 H 1S -0.05402 -0.00664 -0.03308 0.01181 0.00189 11 5 C 1S -0.05703 -0.04451 -0.07985 0.01765 -0.04810 12 1PX 0.46501 0.02862 0.48108 0.04222 0.34963 13 1PY 0.16175 0.03706 0.14539 -0.00391 0.09835 14 1PZ 0.26358 -0.04751 0.28525 0.02851 0.18177 15 6 H 1S 0.04164 0.00838 0.00640 0.00126 -0.02205 16 7 H 1S -0.00895 -0.09765 0.00952 0.07231 0.01350 17 8 C 1S 0.05702 -0.04452 -0.07985 -0.01765 0.04810 18 1PX -0.46500 0.02871 0.48108 -0.04221 -0.34964 19 1PY 0.16176 -0.03709 -0.14541 -0.00392 0.09836 20 1PZ -0.26358 -0.04746 0.28524 -0.02851 -0.18177 21 9 H 1S -0.04164 0.00839 0.00640 -0.00126 0.02205 22 10 H 1S 0.00893 -0.09765 0.00952 -0.07231 -0.01350 23 11 C 1S 0.02633 0.07465 0.04613 -0.06748 0.05957 24 1PX -0.21716 0.48038 0.21557 -0.48170 0.35898 25 1PY 0.02308 0.09957 0.04259 -0.06879 0.05844 26 1PZ -0.10621 0.18613 0.09122 -0.19243 0.14929 27 12 H 1S 0.05251 0.01036 0.04884 0.04223 0.00079 28 13 H 1S 0.07468 0.02270 0.04283 0.03137 -0.00263 29 14 C 1S -0.02631 0.07466 0.04613 0.06748 -0.05957 30 1PX 0.21725 0.48034 0.21556 0.48170 -0.35898 31 1PY 0.02305 -0.09959 -0.04260 -0.06880 0.05845 32 1PZ 0.10624 0.18610 0.09121 0.19243 -0.14928 33 15 H 1S -0.07467 0.02272 0.04283 -0.03137 0.00263 34 16 H 1S -0.05251 0.01037 0.04884 -0.04223 -0.00079 21 22 23 24 25 V V V V V Eigenvalues -- 0.18135 0.19080 0.20695 0.20782 0.21376 1 1 C 1S 0.14554 0.07433 -0.00562 0.02695 0.24922 2 1PX 0.05771 -0.29930 0.00598 -0.00110 -0.06882 3 1PY 0.57551 -0.06355 -0.03405 -0.01899 -0.15780 4 1PZ -0.04804 0.29833 0.00601 0.00330 0.06334 5 2 C 1S -0.14554 0.07433 0.00562 0.02695 0.24923 6 1PX -0.05770 -0.29930 -0.00598 -0.00110 -0.06882 7 1PY 0.57551 0.06354 -0.03405 0.01899 0.15780 8 1PZ 0.04807 0.29833 -0.00601 0.00330 0.06335 9 3 H 1S 0.11147 0.31195 -0.01330 -0.02454 -0.18055 10 4 H 1S -0.11148 0.31195 0.01329 -0.02454 -0.18055 11 5 C 1S -0.04621 -0.15390 0.02803 -0.01961 -0.16464 12 1PX -0.13121 -0.22076 0.00016 -0.00891 -0.10587 13 1PY 0.21721 0.09529 0.00240 0.04248 0.38954 14 1PZ 0.02931 0.30541 0.00422 -0.01847 -0.08428 15 6 H 1S -0.23627 0.04682 -0.02732 -0.03018 -0.27453 16 7 H 1S 0.07544 -0.19315 -0.01751 0.04087 0.30012 17 8 C 1S 0.04621 -0.15390 -0.02803 -0.01961 -0.16464 18 1PX 0.13121 -0.22076 -0.00016 -0.00891 -0.10586 19 1PY 0.21721 -0.09530 0.00240 -0.04248 -0.38954 20 1PZ -0.02930 0.30541 -0.00422 -0.01847 -0.08431 21 9 H 1S 0.23627 0.04683 0.02732 -0.03018 -0.27453 22 10 H 1S -0.07544 -0.19315 0.01751 0.04087 0.30012 23 11 C 1S -0.01040 0.00240 -0.21920 -0.01489 -0.02036 24 1PX 0.00041 0.01216 -0.06521 0.16849 -0.00032 25 1PY 0.02133 0.00138 0.62831 -0.01266 -0.01909 26 1PZ -0.00050 -0.00465 -0.02603 -0.39985 0.05082 27 12 H 1S -0.00836 0.00625 -0.15542 0.40429 -0.02738 28 13 H 1S -0.00260 -0.00710 -0.15746 -0.37551 0.07019 29 14 C 1S 0.01040 0.00240 0.21920 -0.01490 -0.02036 30 1PX -0.00041 0.01216 0.06521 0.16849 -0.00032 31 1PY 0.02133 -0.00138 0.62831 0.01268 0.01909 32 1PZ 0.00050 -0.00465 0.02606 -0.39985 0.05082 33 15 H 1S 0.00260 -0.00710 0.15746 -0.37551 0.07019 34 16 H 1S 0.00836 0.00625 0.15543 0.40429 -0.02738 26 27 28 29 30 V V V V V Eigenvalues -- 0.21545 0.22205 0.22747 0.23267 0.23625 1 1 C 1S 0.37232 -0.32138 -0.00694 -0.07330 -0.13730 2 1PX -0.24592 -0.14746 -0.04982 -0.04104 0.08986 3 1PY -0.02026 -0.05625 -0.02437 0.00137 -0.27417 4 1PZ 0.16901 0.17300 0.07140 0.06962 -0.11622 5 2 C 1S -0.37231 0.32138 -0.00694 0.07330 0.13731 6 1PX 0.24591 0.14747 -0.04982 0.04104 -0.08985 7 1PY -0.02024 -0.05624 0.02437 0.00138 -0.27416 8 1PZ -0.16901 -0.17301 0.07140 -0.06962 0.11620 9 3 H 1S -0.06399 0.40366 0.05445 0.11042 -0.12844 10 4 H 1S 0.06398 -0.40366 0.05444 -0.11042 0.12842 11 5 C 1S 0.22747 -0.14579 -0.38759 0.01926 0.17196 12 1PX 0.22943 0.03410 0.05710 0.00821 -0.05113 13 1PY -0.05020 0.11508 -0.16248 0.01992 0.37587 14 1PZ -0.32776 -0.16606 -0.14480 0.01781 -0.01862 15 6 H 1S -0.14854 -0.01683 0.39674 -0.01037 -0.43551 16 7 H 1S 0.17501 0.31810 0.30981 -0.00952 -0.00332 17 8 C 1S -0.22748 0.14579 -0.38759 -0.01926 -0.17196 18 1PX -0.22943 -0.03410 0.05710 -0.00821 0.05112 19 1PY -0.05022 0.11507 0.16249 0.01992 0.37588 20 1PZ 0.32775 0.16607 -0.14479 -0.01781 0.01865 21 9 H 1S 0.14853 0.01683 0.39675 0.01037 0.43551 22 10 H 1S -0.17500 -0.31811 0.30981 0.00952 0.00331 23 11 C 1S 0.01236 -0.08217 -0.10308 0.47362 0.01947 24 1PX -0.02198 0.03466 0.02437 -0.11619 0.00941 25 1PY -0.00928 0.01790 -0.07095 -0.01587 -0.03726 26 1PZ -0.00228 -0.01136 0.01480 0.01886 -0.03414 27 12 H 1S -0.00719 0.06682 0.08694 -0.38503 0.03171 28 13 H 1S -0.00655 0.03688 0.10267 -0.29644 -0.01960 29 14 C 1S -0.01236 0.08217 -0.10308 -0.47363 -0.01947 30 1PX 0.02198 -0.03466 0.02437 0.11619 -0.00941 31 1PY -0.00928 0.01790 0.07095 -0.01587 -0.03726 32 1PZ 0.00228 0.01136 0.01480 -0.01886 0.03414 33 15 H 1S 0.00656 -0.03688 0.10268 0.29644 0.01960 34 16 H 1S 0.00719 -0.06681 0.08694 0.38503 -0.03171 31 32 33 34 V V V V Eigenvalues -- 0.23685 0.24164 0.24262 0.24672 1 1 C 1S -0.29135 -0.01976 0.01496 0.06852 2 1PX -0.06755 0.00309 0.03692 0.18554 3 1PY 0.23854 -0.02359 -0.01241 -0.04223 4 1PZ 0.12881 -0.00280 -0.02685 -0.24681 5 2 C 1S -0.29134 0.01976 0.01496 -0.06852 6 1PX -0.06755 -0.00308 0.03692 -0.18554 7 1PY -0.23856 -0.02359 0.01242 -0.04224 8 1PZ 0.12880 0.00280 -0.02685 0.24680 9 3 H 1S 0.38978 0.00300 -0.04650 -0.26955 10 4 H 1S 0.38978 -0.00300 -0.04650 0.26955 11 5 C 1S 0.08832 0.01118 0.10659 -0.31869 12 1PX 0.12562 -0.00505 -0.04708 0.03403 13 1PY 0.15403 0.02711 -0.00681 0.07218 14 1PZ -0.23369 -0.00373 0.05700 -0.18205 15 6 H 1S -0.20884 -0.03261 -0.06907 0.12321 16 7 H 1S 0.18356 0.00376 -0.13115 0.39618 17 8 C 1S 0.08831 -0.01117 0.10659 0.31869 18 1PX 0.12562 0.00505 -0.04708 -0.03403 19 1PY -0.15400 0.02711 0.00681 0.07217 20 1PZ -0.23369 0.00374 0.05700 0.18206 21 9 H 1S -0.20882 0.03260 -0.06907 -0.12321 22 10 H 1S 0.18356 -0.00377 -0.13115 -0.39618 23 11 C 1S -0.04159 -0.06388 -0.35834 0.06649 24 1PX 0.00403 -0.17334 0.05567 0.00442 25 1PY -0.03072 0.00000 -0.27303 0.01949 26 1PZ 0.00577 0.45451 0.03702 0.01463 27 12 H 1S 0.03877 -0.30751 0.34136 -0.06997 28 13 H 1S 0.04107 0.40223 0.36412 -0.04881 29 14 C 1S -0.04160 0.06386 -0.35834 -0.06649 30 1PX 0.00403 0.17334 0.05566 -0.00442 31 1PY 0.03072 0.00003 0.27302 0.01949 32 1PZ 0.00577 -0.45450 0.03705 -0.01463 33 15 H 1S 0.04107 -0.40222 0.36413 0.04881 34 16 H 1S 0.03877 0.30752 0.34135 0.06997 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10117 2 1PX 0.05444 1.01767 3 1PY -0.03011 -0.02803 0.99438 4 1PZ -0.03352 0.00045 0.02225 1.05793 5 2 C 1S 0.28467 0.01671 0.48734 0.03114 1.10117 6 1PX 0.01671 0.36882 0.01334 0.24155 0.05444 7 1PY -0.48734 -0.01336 -0.64846 -0.01640 0.03011 8 1PZ 0.03112 0.24155 0.01635 0.31034 -0.03352 9 3 H 1S 0.56705 0.42482 -0.37948 -0.56473 -0.01924 10 4 H 1S -0.01924 -0.00791 -0.01958 -0.01011 0.56705 11 5 C 1S -0.00237 -0.00661 -0.00701 -0.01552 0.29864 12 1PX -0.00285 -0.00375 -0.02615 -0.02604 0.33485 13 1PY 0.01316 0.01751 0.01576 0.00016 -0.25626 14 1PZ -0.00972 -0.01860 -0.00042 -0.01817 -0.26945 15 6 H 1S 0.04882 0.00304 0.06702 0.00969 -0.01391 16 7 H 1S -0.01656 -0.03878 -0.01699 -0.03419 0.00094 17 8 C 1S 0.29864 -0.36404 -0.23885 0.25193 -0.00237 18 1PX 0.33485 0.19563 -0.30708 0.62704 -0.00285 19 1PY 0.25628 -0.34515 -0.06635 0.12691 -0.01316 20 1PZ -0.26944 0.51732 0.18002 0.07842 -0.00972 21 9 H 1S -0.01391 0.01592 0.00257 -0.00346 0.04882 22 10 H 1S 0.00094 0.02961 0.00713 -0.00118 -0.01656 23 11 C 1S -0.00623 0.03874 -0.00589 0.02893 -0.00161 24 1PX -0.01300 0.21674 -0.02358 0.17291 -0.00235 25 1PY -0.00010 0.02881 -0.00587 0.02422 -0.00054 26 1PZ -0.00530 0.08570 -0.01112 0.06691 0.00576 27 12 H 1S 0.00194 -0.00883 0.00200 -0.00736 0.00801 28 13 H 1S 0.00158 -0.00292 -0.00111 -0.00136 0.00077 29 14 C 1S -0.00161 0.02114 -0.00454 0.02399 -0.00623 30 1PX -0.00235 -0.00974 -0.00109 -0.01486 -0.01300 31 1PY 0.00054 -0.02376 0.00618 -0.02103 0.00010 32 1PZ 0.00576 0.00213 -0.00822 0.00303 -0.00530 33 15 H 1S 0.00077 0.02843 -0.00430 0.02096 0.00158 34 16 H 1S 0.00801 0.03190 -0.00799 0.03363 0.00194 6 7 8 9 10 6 1PX 1.01767 7 1PY 0.02803 0.99438 8 1PZ 0.00046 -0.02226 1.05793 9 3 H 1S -0.00791 0.01958 -0.01011 0.86040 10 4 H 1S 0.42482 0.37951 -0.56471 -0.01506 0.86040 11 5 C 1S -0.36404 0.23884 0.25195 0.03973 -0.01254 12 1PX 0.19563 0.30705 0.62706 0.05922 -0.01446 13 1PY 0.34512 -0.06633 -0.12692 -0.02660 0.00642 14 1PZ 0.51734 -0.18003 0.07840 -0.01956 0.02001 15 6 H 1S 0.01592 -0.00257 -0.00346 -0.01272 -0.01975 16 7 H 1S 0.02961 -0.00713 -0.00118 0.00736 0.07762 17 8 C 1S -0.00661 0.00701 -0.01552 -0.01254 0.03973 18 1PX -0.00375 0.02616 -0.02604 -0.01446 0.05922 19 1PY -0.01751 0.01576 -0.00016 -0.00642 0.02660 20 1PZ -0.01861 0.00042 -0.01817 0.02001 -0.01956 21 9 H 1S 0.00304 -0.06703 0.00968 -0.01975 -0.01272 22 10 H 1S -0.03878 0.01699 -0.03419 0.07762 0.00736 23 11 C 1S 0.02114 0.00454 0.02399 0.00347 0.00412 24 1PX -0.00974 0.00110 -0.01486 0.00308 0.02535 25 1PY 0.02376 0.00617 0.02103 0.00008 0.00137 26 1PZ 0.00213 0.00822 0.00303 0.00155 0.00845 27 12 H 1S 0.03190 0.00799 0.03363 0.00251 0.00017 28 13 H 1S 0.02843 0.00430 0.02096 0.00307 0.00663 29 14 C 1S 0.03874 0.00589 0.02893 0.00412 0.00347 30 1PX 0.21674 0.02357 0.17291 0.02535 0.00308 31 1PY -0.02881 -0.00587 -0.02422 -0.00138 -0.00008 32 1PZ 0.08569 0.01111 0.06691 0.00845 0.00155 33 15 H 1S -0.00292 0.00111 -0.00136 0.00663 0.00307 34 16 H 1S -0.00883 -0.00200 -0.00736 0.00017 0.00251 11 12 13 14 15 11 5 C 1S 1.12578 12 1PX -0.02959 0.97675 13 1PY 0.03207 0.00185 1.09160 14 1PZ 0.03737 -0.02711 -0.05140 1.07107 15 6 H 1S 0.55265 -0.07394 0.80585 -0.10664 0.86055 16 7 H 1S 0.55197 -0.24886 -0.30585 0.70667 -0.00473 17 8 C 1S -0.03352 0.04113 0.02948 0.01855 0.01337 18 1PX 0.04113 -0.22761 -0.07258 -0.12721 -0.01305 19 1PY -0.02948 0.07259 0.02735 0.04501 0.00989 20 1PZ 0.01855 -0.12721 -0.04501 -0.11471 -0.00231 21 9 H 1S 0.01337 -0.01305 -0.00989 -0.00232 0.00224 22 10 H 1S 0.00442 0.00083 -0.01596 0.00355 0.00060 23 11 C 1S 0.01338 -0.10905 -0.04848 -0.06715 -0.00493 24 1PX 0.13425 -0.39934 -0.14974 -0.22225 -0.00217 25 1PY 0.01916 -0.08602 -0.01755 -0.05034 0.00125 26 1PZ 0.04722 -0.17248 -0.05771 -0.09419 -0.00014 27 12 H 1S -0.00018 -0.02665 -0.00072 -0.01328 0.00695 28 13 H 1S 0.00678 -0.01463 -0.00293 -0.01107 0.00627 29 14 C 1S -0.00408 -0.00977 0.00386 -0.01324 0.00898 30 1PX -0.03228 0.00403 0.00649 -0.02103 -0.00558 31 1PY 0.00101 0.02303 0.01047 0.01487 0.01360 32 1PZ -0.01373 0.00082 0.00226 -0.01110 -0.00222 33 15 H 1S 0.00872 -0.03324 -0.01349 -0.01839 -0.00233 34 16 H 1S 0.00886 -0.03406 -0.01418 -0.02069 -0.00190 16 17 18 19 20 16 7 H 1S 0.84735 17 8 C 1S 0.00442 1.12578 18 1PX 0.00083 -0.02959 0.97675 19 1PY 0.01596 -0.03207 -0.00184 1.09160 20 1PZ 0.00356 0.03737 -0.02711 0.05140 1.07108 21 9 H 1S 0.00060 0.55265 -0.07394 -0.80584 -0.10669 22 10 H 1S 0.04856 0.55197 -0.24886 0.30582 0.70669 23 11 C 1S 0.00557 -0.00408 -0.00977 -0.00386 -0.01324 24 1PX 0.02395 -0.03228 0.00403 -0.00648 -0.02103 25 1PY -0.00114 -0.00101 -0.02303 0.01047 -0.01487 26 1PZ 0.01318 -0.01373 0.00081 -0.00226 -0.01110 27 12 H 1S 0.00664 0.00886 -0.03406 0.01418 -0.02069 28 13 H 1S 0.00094 0.00872 -0.03324 0.01349 -0.01839 29 14 C 1S -0.00831 0.01338 -0.10906 0.04848 -0.06715 30 1PX -0.05390 0.13425 -0.39934 0.14976 -0.22224 31 1PY 0.00718 -0.01917 0.08603 -0.01756 0.05034 32 1PZ -0.01903 0.04722 -0.17247 0.05772 -0.09418 33 15 H 1S 0.00272 0.00678 -0.01463 0.00293 -0.01107 34 16 H 1S 0.00598 -0.00018 -0.02665 0.00072 -0.01328 21 22 23 24 25 21 9 H 1S 0.86055 22 10 H 1S -0.00473 0.84735 23 11 C 1S 0.00898 -0.00831 1.12021 24 1PX -0.00558 -0.05390 -0.01285 1.02159 25 1PY -0.01360 -0.00718 0.05876 -0.01116 1.02268 26 1PZ -0.00222 -0.01904 -0.00557 -0.04215 -0.00663 27 12 H 1S -0.00190 0.00598 0.55414 -0.38116 0.39786 28 13 H 1S -0.00233 0.00272 0.55442 0.14251 0.39765 29 14 C 1S -0.00493 0.00557 0.30566 0.07347 -0.49466 30 1PX -0.00216 0.02395 0.07347 0.66356 0.05108 31 1PY -0.00125 0.00114 0.49466 -0.05109 -0.64588 32 1PZ -0.00014 0.01318 0.02927 0.22349 0.02005 33 15 H 1S 0.00627 0.00094 -0.00782 -0.01767 0.01327 34 16 H 1S 0.00695 0.00664 -0.00977 -0.01886 0.01440 26 27 28 29 30 26 1PZ 1.11826 27 12 H 1S 0.59661 0.85712 28 13 H 1S -0.69468 -0.00939 0.85549 29 14 C 1S 0.02924 -0.00977 -0.00782 1.12021 30 1PX 0.22349 -0.01886 -0.01767 -0.01285 1.02159 31 1PY -0.02010 -0.01440 -0.01328 -0.05876 0.01116 32 1PZ 0.19202 -0.01873 0.00310 -0.00558 -0.04215 33 15 H 1S 0.00310 0.07689 -0.02602 0.55442 0.14251 34 16 H 1S -0.01873 -0.02593 0.07689 0.55414 -0.38116 31 32 33 34 31 1PY 1.02268 32 1PZ 0.00662 1.11826 33 15 H 1S -0.39762 -0.69470 0.85549 34 16 H 1S -0.39789 0.59659 -0.00939 0.85712 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10117 2 1PX 0.00000 1.01767 3 1PY 0.00000 0.00000 0.99438 4 1PZ 0.00000 0.00000 0.00000 1.05793 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10117 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 1PX 1.01767 7 1PY 0.00000 0.99438 8 1PZ 0.00000 0.00000 1.05793 9 3 H 1S 0.00000 0.00000 0.00000 0.86040 10 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.86040 11 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 6 H 1S 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 C 1S 1.12578 12 1PX 0.00000 0.97675 13 1PY 0.00000 0.00000 1.09160 14 1PZ 0.00000 0.00000 0.00000 1.07107 15 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.86055 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 0.84735 17 8 C 1S 0.00000 1.12578 18 1PX 0.00000 0.00000 0.97675 19 1PY 0.00000 0.00000 0.00000 1.09160 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07108 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 0.86055 22 10 H 1S 0.00000 0.84735 23 11 C 1S 0.00000 0.00000 1.12021 24 1PX 0.00000 0.00000 0.00000 1.02159 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02268 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 1.11826 27 12 H 1S 0.00000 0.85712 28 13 H 1S 0.00000 0.00000 0.85549 29 14 C 1S 0.00000 0.00000 0.00000 1.12021 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02159 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 1.02268 32 1PZ 0.00000 1.11826 33 15 H 1S 0.00000 0.00000 0.85549 34 16 H 1S 0.00000 0.00000 0.00000 0.85712 Gross orbital populations: 1 1 1 C 1S 1.10117 2 1PX 1.01767 3 1PY 0.99438 4 1PZ 1.05793 5 2 C 1S 1.10117 6 1PX 1.01767 7 1PY 0.99438 8 1PZ 1.05793 9 3 H 1S 0.86040 10 4 H 1S 0.86040 11 5 C 1S 1.12578 12 1PX 0.97675 13 1PY 1.09160 14 1PZ 1.07107 15 6 H 1S 0.86055 16 7 H 1S 0.84735 17 8 C 1S 1.12578 18 1PX 0.97675 19 1PY 1.09160 20 1PZ 1.07108 21 9 H 1S 0.86055 22 10 H 1S 0.84735 23 11 C 1S 1.12021 24 1PX 1.02159 25 1PY 1.02268 26 1PZ 1.11826 27 12 H 1S 0.85712 28 13 H 1S 0.85549 29 14 C 1S 1.12021 30 1PX 1.02159 31 1PY 1.02268 32 1PZ 1.11826 33 15 H 1S 0.85549 34 16 H 1S 0.85712 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.171148 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.171148 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.860401 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.860401 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.265209 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.860554 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.847355 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.265209 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.860554 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847355 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.282732 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857116 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 C 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 H 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 0.855486 0.000000 0.000000 0.000000 14 C 0.000000 4.282731 0.000000 0.000000 15 H 0.000000 0.000000 0.855486 0.000000 16 H 0.000000 0.000000 0.000000 0.857116 Mulliken charges: 1 1 C -0.171148 2 C -0.171148 3 H 0.139599 4 H 0.139599 5 C -0.265209 6 H 0.139446 7 H 0.152645 8 C -0.265209 9 H 0.139446 10 H 0.152645 11 C -0.282732 12 H 0.142884 13 H 0.144514 14 C -0.282731 15 H 0.144514 16 H 0.142884 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.031549 2 C -0.031549 5 C 0.026882 8 C 0.026882 11 C 0.004667 14 C 0.004667 APT charges: 1 1 C -0.251879 2 C -0.251878 3 H 0.189500 4 H 0.189500 5 C -0.271168 6 H 0.197112 7 H 0.157901 8 C -0.271168 9 H 0.197112 10 H 0.157900 11 C -0.387573 12 H 0.194917 13 H 0.171166 14 C -0.387571 15 H 0.171165 16 H 0.194917 Sum of APT charges = -0.00005 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.062380 2 C -0.062378 5 C 0.083844 8 C 0.083845 11 C -0.021490 14 C -0.021488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7795 Y= 0.0000 Z= 0.2581 Tot= 0.8211 N-N= 1.440356394974D+02 E-N=-2.461586589145D+02 KE=-2.101994017010D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.060399 -1.074783 2 O -0.955501 -0.971115 3 O -0.928868 -0.940850 4 O -0.808381 -0.817876 5 O -0.754275 -0.777618 6 O -0.658668 -0.680371 7 O -0.621718 -0.612487 8 O -0.590561 -0.585899 9 O -0.533260 -0.499263 10 O -0.514846 -0.490263 11 O -0.503642 -0.504223 12 O -0.466506 -0.453569 13 O -0.463559 -0.480509 14 O -0.443039 -0.448062 15 O -0.431268 -0.457415 16 O -0.331261 -0.360787 17 O -0.329852 -0.354878 18 V 0.013852 -0.259831 19 V 0.026064 -0.254550 20 V 0.093901 -0.218218 21 V 0.181353 -0.166431 22 V 0.190798 -0.187154 23 V 0.206951 -0.150588 24 V 0.207819 -0.237671 25 V 0.213762 -0.214286 26 V 0.215448 -0.180739 27 V 0.222053 -0.241076 28 V 0.227474 -0.243893 29 V 0.232674 -0.248760 30 V 0.236250 -0.189434 31 V 0.236852 -0.207113 32 V 0.241636 -0.200498 33 V 0.242623 -0.228739 34 V 0.246722 -0.213007 Total kinetic energy from orbitals=-2.101994017010D+01 Exact polarizability: 82.368 0.000 88.456 -10.446 0.001 40.528 Approx polarizability: 52.561 0.000 60.077 -7.630 0.001 24.979 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -943.4396 -17.3183 -16.6644 -9.1339 0.0122 0.1052 Low frequencies --- 0.1954 144.4667 197.4545 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 7.4154298 8.5906085 5.4046329 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 -- -943.4396 144.4655 197.4541 Red. masses -- 6.8412 2.0653 4.6301 Frc consts -- 3.5877 0.0254 0.1064 IR Inten -- 25.5621 1.0011 3.4600 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.11 0.04 0.02 0.02 -0.05 -0.11 0.08 -0.06 2 6 -0.03 0.11 0.04 -0.02 0.02 0.05 0.11 0.08 0.06 3 1 -0.10 0.05 -0.13 0.00 0.08 -0.10 -0.22 0.05 -0.12 4 1 -0.10 -0.05 -0.13 0.00 0.08 0.10 0.22 0.05 0.12 5 6 0.33 0.09 0.09 -0.08 -0.06 0.05 0.24 0.14 0.11 6 1 0.10 0.06 0.06 -0.07 -0.05 0.13 0.25 0.13 0.11 7 1 -0.25 -0.07 -0.17 -0.10 -0.13 0.02 0.02 0.10 0.01 8 6 0.33 -0.09 0.09 0.08 -0.06 -0.05 -0.24 0.14 -0.11 9 1 0.10 -0.06 0.06 0.07 -0.05 -0.13 -0.25 0.13 -0.11 10 1 -0.25 0.07 -0.17 0.10 -0.13 -0.02 -0.02 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 0.20 0.05 0.08 0.02 0.28 -0.37 0.09 -0.08 -0.13 13 1 0.19 0.05 0.08 0.19 -0.21 -0.30 0.18 -0.30 -0.10 14 6 -0.31 0.14 -0.12 -0.07 0.04 0.16 0.01 -0.21 0.09 15 1 0.19 -0.05 0.08 -0.19 -0.21 0.30 -0.18 -0.30 0.10 16 1 0.20 -0.05 0.08 -0.02 0.28 0.37 -0.09 -0.08 0.13 4 5 6 A A A Frequencies -- 270.7496 353.3052 405.7018 Red. masses -- 2.6381 2.7323 2.0389 Frc consts -- 0.1139 0.2009 0.1977 IR Inten -- 0.8581 1.1316 2.8855 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 0.09 -0.13 0.00 0.04 0.11 0.03 0.12 2 6 0.14 0.00 0.09 -0.13 0.00 0.04 -0.11 0.03 -0.12 3 1 0.33 0.04 0.21 -0.20 0.10 -0.10 0.38 -0.01 0.36 4 1 0.33 -0.04 0.21 -0.20 -0.10 -0.10 -0.38 -0.01 -0.36 5 6 -0.03 0.07 -0.16 0.02 0.22 -0.01 0.05 0.01 0.06 6 1 -0.03 0.06 -0.35 0.09 0.21 -0.26 -0.06 0.00 0.08 7 1 -0.13 0.23 -0.14 0.02 0.47 0.07 0.28 -0.02 0.13 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 -0.08 10 1 -0.13 -0.23 -0.14 0.02 -0.47 0.07 -0.28 -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 -0.03 -0.01 0.13 0.09 -0.01 -0.01 0.17 0.03 0.02 13 1 -0.20 0.00 0.06 0.09 -0.01 -0.01 0.19 -0.06 0.01 14 6 -0.10 0.00 0.07 0.11 0.00 0.00 -0.11 -0.03 -0.02 15 1 -0.20 0.00 0.06 0.09 0.01 -0.01 -0.19 -0.06 -0.01 16 1 -0.03 0.01 0.13 0.09 0.01 -0.01 -0.17 0.03 -0.02 7 8 9 A A A Frequencies -- 466.0543 591.5327 657.8024 Red. masses -- 3.6013 2.3453 1.0844 Frc consts -- 0.4609 0.4835 0.2765 IR Inten -- 6.2373 6.9767 11.8558 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.04 -0.07 -0.12 0.13 0.13 -0.01 0.00 0.02 2 6 0.09 0.04 0.07 0.12 0.13 -0.13 -0.01 0.00 0.02 3 1 -0.26 0.07 -0.23 -0.22 0.04 0.08 -0.02 0.00 0.00 4 1 0.26 0.07 0.23 0.22 0.04 -0.08 -0.02 0.00 0.00 5 6 -0.09 0.02 -0.08 0.03 -0.09 -0.07 -0.01 -0.01 0.01 6 1 -0.09 0.02 -0.17 -0.14 -0.08 0.30 -0.01 -0.01 0.03 7 1 -0.02 0.13 0.00 0.10 -0.48 -0.17 0.01 -0.02 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 -0.01 0.01 0.03 10 1 0.02 0.13 0.00 -0.10 -0.48 0.17 0.01 0.02 0.01 11 6 0.27 -0.07 0.11 -0.01 0.00 0.00 0.02 0.00 -0.05 12 1 0.29 -0.06 0.14 0.00 0.00 0.01 0.41 -0.08 0.29 13 1 0.29 -0.05 0.11 -0.04 0.01 0.00 -0.48 0.07 -0.08 14 6 -0.27 -0.07 -0.11 0.01 0.00 0.00 0.02 0.00 -0.05 15 1 -0.29 -0.05 -0.11 0.04 0.01 0.00 -0.48 -0.07 -0.08 16 1 -0.29 -0.06 -0.14 0.00 0.00 -0.01 0.41 0.08 0.29 10 11 12 A A A Frequencies -- 708.9618 794.4493 855.9079 Red. masses -- 1.1677 1.2311 1.0318 Frc consts -- 0.3458 0.4578 0.4454 IR Inten -- 33.6471 0.0067 14.3696 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.04 0.07 -0.02 0.04 0.00 0.00 0.00 2 6 0.05 -0.01 0.04 -0.07 -0.02 -0.04 0.00 0.00 0.00 3 1 -0.29 0.03 -0.25 -0.06 -0.01 -0.07 -0.03 0.00 -0.03 4 1 -0.29 -0.03 -0.25 0.06 -0.01 0.07 -0.03 0.00 -0.03 5 6 0.00 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 6 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 -0.02 0.00 -0.01 7 1 0.28 0.16 0.18 -0.36 -0.14 -0.20 -0.03 0.00 -0.01 8 6 0.00 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 -0.02 0.00 -0.01 10 1 0.28 -0.16 0.18 0.36 -0.14 0.20 -0.03 0.00 -0.01 11 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.02 0.00 -0.03 12 1 -0.02 0.01 -0.03 0.06 -0.02 0.04 -0.20 -0.42 0.17 13 1 -0.01 -0.02 -0.03 0.03 0.02 0.03 0.06 0.42 0.27 14 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.02 0.00 -0.03 15 1 -0.01 0.02 -0.03 -0.03 0.02 -0.03 0.06 -0.42 0.27 16 1 -0.02 -0.01 -0.03 -0.06 -0.02 -0.04 -0.20 0.42 0.17 13 14 15 A A A Frequencies -- 892.9844 920.0477 925.9712 Red. masses -- 1.2644 1.1279 1.0635 Frc consts -- 0.5941 0.5625 0.5373 IR Inten -- 14.1924 37.3976 1.4199 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 0.04 0.03 0.03 0.01 0.00 -0.01 2 6 -0.01 -0.04 -0.04 0.04 -0.03 0.03 -0.01 0.00 0.01 3 1 0.21 -0.06 0.20 -0.32 0.02 -0.25 -0.01 0.02 -0.04 4 1 0.21 0.06 0.20 -0.32 -0.02 -0.25 0.01 0.02 0.04 5 6 0.03 -0.01 0.06 -0.01 -0.04 -0.01 0.00 0.00 0.00 6 1 0.28 0.02 -0.06 0.47 0.03 0.02 -0.01 0.00 0.02 7 1 0.29 0.25 0.21 -0.27 0.13 -0.04 0.05 -0.01 0.02 8 6 0.03 0.01 0.06 -0.01 0.04 -0.01 0.00 0.00 0.00 9 1 0.28 -0.02 -0.06 0.47 -0.03 0.02 0.01 0.00 -0.02 10 1 0.29 -0.25 0.21 -0.27 -0.13 -0.04 -0.05 -0.01 -0.02 11 6 -0.05 0.03 -0.03 -0.01 0.02 0.01 0.01 0.00 -0.05 12 1 -0.22 -0.05 -0.09 -0.08 0.01 -0.05 0.44 0.02 0.24 13 1 -0.23 0.03 -0.06 -0.11 -0.02 -0.03 -0.47 -0.03 -0.13 14 6 -0.05 -0.03 -0.03 -0.01 -0.02 0.01 -0.01 0.00 0.05 15 1 -0.23 -0.03 -0.06 -0.11 0.02 -0.03 0.47 -0.03 0.13 16 1 -0.22 0.05 -0.09 -0.08 -0.01 -0.05 -0.44 0.02 -0.24 16 17 18 A A A Frequencies -- 949.4206 970.1693 1030.0269 Red. masses -- 1.3222 1.4097 1.1300 Frc consts -- 0.7022 0.7818 0.7063 IR Inten -- 9.9087 3.9451 2.2972 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.03 -0.10 0.02 -0.08 -0.01 -0.01 -0.02 2 6 0.04 0.02 0.03 0.10 0.02 0.08 0.01 -0.01 0.02 3 1 -0.10 0.11 -0.17 0.48 -0.04 0.41 -0.03 -0.07 0.00 4 1 -0.10 -0.11 -0.17 -0.48 -0.04 -0.41 0.03 -0.07 0.00 5 6 -0.01 0.09 -0.03 -0.02 -0.02 -0.02 -0.03 0.03 -0.02 6 1 -0.04 0.11 0.42 0.17 0.02 0.05 0.20 0.07 0.26 7 1 0.30 -0.23 -0.02 -0.20 0.00 -0.08 0.37 0.02 0.12 8 6 -0.01 -0.09 -0.03 0.02 -0.02 0.02 0.03 0.03 0.02 9 1 -0.04 -0.11 0.42 -0.17 0.02 -0.05 -0.20 0.07 -0.26 10 1 0.30 0.23 -0.02 0.20 0.00 0.08 -0.37 0.02 -0.12 11 6 -0.01 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.03 12 1 -0.21 -0.03 -0.10 0.02 -0.02 0.02 -0.29 -0.05 -0.17 13 1 -0.21 -0.02 -0.06 -0.04 0.01 0.00 -0.29 -0.10 -0.10 14 6 -0.01 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.03 15 1 -0.21 0.02 -0.06 0.04 0.01 0.00 0.29 -0.10 0.10 16 1 -0.21 0.03 -0.10 -0.02 -0.02 -0.02 0.29 -0.05 0.17 19 20 21 A A A Frequencies -- 1043.7764 1086.2985 1091.6036 Red. masses -- 1.4908 1.2158 1.3298 Frc consts -- 0.9569 0.8453 0.9336 IR Inten -- 15.5914 171.4842 3.8926 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.07 0.00 0.02 0.02 0.01 -0.01 0.01 2 6 -0.01 -0.06 0.07 0.00 -0.02 0.02 -0.01 -0.01 -0.01 3 1 0.03 -0.21 0.06 0.00 0.05 -0.01 0.00 -0.07 0.04 4 1 -0.03 -0.21 -0.06 0.00 -0.05 -0.01 0.00 -0.07 -0.04 5 6 -0.01 0.10 -0.04 -0.06 -0.02 -0.05 0.06 0.03 0.04 6 1 -0.40 0.05 0.29 0.26 0.04 0.15 -0.32 -0.03 -0.11 7 1 0.16 -0.31 -0.10 0.33 0.05 0.11 -0.33 -0.13 -0.15 8 6 0.01 0.10 0.04 -0.06 0.02 -0.05 -0.06 0.03 -0.04 9 1 0.40 0.05 -0.29 0.26 -0.04 0.15 0.32 -0.03 0.11 10 1 -0.16 -0.31 0.10 0.33 -0.05 0.11 0.33 -0.13 0.15 11 6 -0.03 0.00 -0.01 -0.05 -0.01 -0.02 0.09 0.01 0.02 12 1 0.11 0.01 0.07 0.30 0.07 0.16 -0.26 -0.09 -0.13 13 1 0.18 0.03 0.05 0.36 0.08 0.10 -0.34 -0.01 -0.07 14 6 0.03 0.00 0.01 -0.05 0.01 -0.02 -0.09 0.01 -0.02 15 1 -0.18 0.03 -0.05 0.36 -0.08 0.10 0.34 -0.01 0.07 16 1 -0.11 0.01 -0.07 0.30 -0.07 0.16 0.26 -0.09 0.13 22 23 24 A A A Frequencies -- 1130.5128 1172.9574 1244.9128 Red. masses -- 1.4954 1.2926 1.1496 Frc consts -- 1.1261 1.0478 1.0497 IR Inten -- 0.5118 5.8431 1.0908 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 0.07 0.04 0.01 -0.03 -0.02 2 6 0.00 0.00 0.00 -0.06 -0.07 0.04 -0.01 -0.03 0.02 3 1 0.01 -0.01 0.01 0.20 0.60 -0.13 0.26 0.54 -0.21 4 1 -0.01 -0.01 -0.01 0.20 -0.60 -0.13 -0.26 0.54 0.21 5 6 0.01 0.00 0.00 0.03 -0.04 -0.02 0.04 0.01 -0.05 6 1 -0.03 0.00 -0.02 0.05 -0.06 -0.14 0.04 -0.01 -0.10 7 1 -0.07 -0.04 -0.04 0.04 -0.17 -0.05 0.13 -0.22 -0.10 8 6 -0.01 0.00 0.00 0.03 0.04 -0.02 -0.04 0.01 0.05 9 1 0.03 0.00 0.02 0.05 0.06 -0.14 -0.04 -0.01 0.10 10 1 0.07 -0.04 0.04 0.04 0.17 -0.05 -0.13 -0.22 0.10 11 6 -0.05 0.00 0.14 0.01 0.00 0.00 0.01 0.00 0.00 12 1 0.14 0.46 -0.12 -0.04 -0.01 -0.03 -0.04 0.00 -0.03 13 1 -0.03 -0.44 -0.17 -0.04 0.00 -0.01 -0.02 0.01 0.00 14 6 0.05 0.00 -0.14 0.01 0.00 0.00 -0.01 0.00 0.00 15 1 0.03 -0.44 0.17 -0.04 0.00 -0.01 0.02 0.01 0.00 16 1 -0.14 0.46 0.12 -0.04 0.01 -0.03 0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1289.7822 1296.2887 1318.4807 Red. masses -- 1.1452 1.0370 1.1096 Frc consts -- 1.1224 1.0266 1.1365 IR Inten -- 8.5247 0.3600 54.0465 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.05 0.01 0.00 -0.01 0.00 0.01 0.00 2 6 0.04 0.04 -0.05 0.01 0.00 -0.01 0.00 0.01 0.00 3 1 0.18 0.28 -0.15 0.01 0.01 -0.01 -0.01 -0.04 0.01 4 1 0.18 -0.28 -0.15 0.01 -0.01 -0.01 0.01 -0.04 -0.01 5 6 -0.02 -0.01 0.02 0.00 0.01 0.01 0.00 0.01 0.01 6 1 -0.17 0.01 0.31 -0.04 0.00 -0.01 0.07 0.00 -0.12 7 1 -0.19 0.43 0.12 -0.04 0.00 -0.01 0.02 -0.13 -0.03 8 6 -0.02 0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 9 1 -0.17 -0.01 0.31 -0.04 0.00 -0.01 -0.07 0.00 0.12 10 1 -0.19 -0.43 0.12 -0.04 0.00 -0.01 -0.02 -0.13 0.03 11 6 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 0.07 0.00 12 1 0.03 -0.01 0.03 0.08 0.43 -0.23 -0.07 -0.38 0.27 13 1 0.02 -0.02 -0.01 -0.11 0.44 0.22 0.15 -0.39 -0.25 14 6 -0.01 0.00 0.00 0.00 -0.03 0.00 0.00 0.07 0.00 15 1 0.02 0.02 -0.01 -0.11 -0.44 0.22 -0.15 -0.39 0.25 16 1 0.03 0.01 0.03 0.08 -0.43 -0.23 0.07 -0.38 -0.27 28 29 30 A A A Frequencies -- 1321.0169 1384.2996 1441.7300 Red. masses -- 1.1123 2.2773 4.0441 Frc consts -- 1.1436 2.5711 4.9526 IR Inten -- 6.2524 22.0394 1.9413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.02 -0.07 0.12 0.07 0.05 0.22 -0.04 2 6 0.02 -0.03 -0.02 -0.07 -0.12 0.07 0.05 -0.22 -0.04 3 1 0.06 0.19 -0.06 -0.16 -0.20 0.19 -0.09 -0.03 -0.01 4 1 -0.06 0.19 0.06 -0.16 0.20 0.19 -0.09 0.03 -0.01 5 6 0.03 -0.02 -0.03 0.10 -0.07 -0.12 0.04 0.08 0.06 6 1 -0.25 -0.01 0.39 -0.25 -0.07 0.41 -0.24 0.02 0.05 7 1 -0.14 0.41 0.08 0.00 0.30 0.01 -0.25 -0.08 -0.10 8 6 -0.03 -0.02 0.03 0.10 0.07 -0.12 0.04 -0.08 0.06 9 1 0.25 -0.01 -0.39 -0.25 0.07 0.41 -0.24 -0.02 0.05 10 1 0.14 0.41 -0.08 0.00 -0.30 0.01 -0.25 0.08 -0.10 11 6 0.00 0.02 0.00 0.02 -0.04 0.01 -0.07 0.26 -0.03 12 1 -0.02 -0.10 0.08 -0.06 0.02 -0.08 0.14 -0.03 0.30 13 1 0.04 -0.12 -0.07 -0.08 0.02 0.02 0.29 -0.04 -0.12 14 6 0.00 0.02 0.00 0.02 0.04 0.01 -0.07 -0.26 -0.03 15 1 -0.04 -0.12 0.07 -0.08 -0.02 0.02 0.29 0.04 -0.12 16 1 0.02 -0.10 -0.08 -0.06 -0.02 -0.08 0.14 0.03 0.30 31 32 33 A A A Frequencies -- 1606.1007 1608.3172 2699.0596 Red. masses -- 9.0072 7.0792 1.0875 Frc consts -- 13.6895 10.7889 4.6677 IR Inten -- 1.8161 0.4541 1.8075 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 -0.35 0.12 0.25 0.21 -0.24 0.00 0.00 0.00 2 6 -0.14 0.35 0.12 -0.25 0.21 0.24 0.00 0.00 0.00 3 1 0.01 -0.03 0.07 -0.08 -0.37 0.00 -0.02 0.02 0.03 4 1 0.01 0.03 0.07 0.08 -0.37 0.00 0.02 0.02 -0.03 5 6 0.12 -0.15 -0.13 0.20 -0.19 -0.20 0.00 0.01 -0.01 6 1 0.05 -0.10 -0.05 -0.01 -0.16 0.08 0.01 -0.08 0.00 7 1 0.11 0.13 -0.02 0.10 0.15 -0.09 -0.05 -0.04 0.13 8 6 0.12 0.15 -0.13 -0.20 -0.19 0.20 0.00 0.01 0.01 9 1 0.05 0.10 -0.05 0.01 -0.16 -0.08 -0.01 -0.08 0.00 10 1 0.11 -0.13 -0.02 -0.10 0.15 0.09 0.05 -0.04 -0.13 11 6 0.01 0.39 0.01 0.01 0.01 0.01 -0.02 0.00 0.05 12 1 -0.11 0.00 0.17 -0.06 -0.03 -0.02 0.24 -0.28 -0.34 13 1 0.08 0.01 -0.19 0.00 -0.02 -0.02 0.06 0.26 -0.38 14 6 0.01 -0.39 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.05 15 1 0.08 -0.01 -0.19 0.00 -0.02 0.02 -0.06 0.26 0.38 16 1 -0.11 0.00 0.17 0.06 -0.03 0.02 -0.24 -0.28 0.34 34 35 36 A A A Frequencies -- 2701.0253 2705.6963 2729.0913 Red. masses -- 1.0899 1.0895 1.1065 Frc consts -- 4.6846 4.6991 4.8557 IR Inten -- 46.6209 19.7864 142.3644 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 3 1 0.08 -0.07 -0.10 -0.10 0.09 0.13 0.00 0.00 0.00 4 1 0.08 0.07 -0.10 0.10 0.09 -0.13 0.00 0.00 0.00 5 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 6 1 0.05 -0.36 0.01 0.06 -0.38 0.02 0.01 -0.04 0.00 7 1 -0.18 -0.16 0.53 -0.17 -0.16 0.49 -0.01 0.00 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 -0.06 -0.38 -0.02 0.01 0.04 0.00 10 1 -0.18 0.16 0.53 0.17 -0.16 -0.49 -0.01 0.00 0.02 11 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.06 12 1 0.02 -0.03 -0.03 -0.06 0.07 0.08 -0.25 0.30 0.36 13 1 0.00 0.01 -0.01 -0.01 -0.06 0.10 -0.06 -0.26 0.38 14 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.06 15 1 0.00 -0.01 -0.01 0.01 -0.06 -0.10 -0.06 0.26 0.38 16 1 0.02 0.03 -0.03 0.06 0.07 -0.08 -0.25 -0.30 0.36 37 38 39 A A A Frequencies -- 2746.6973 2753.5561 2757.3945 Red. masses -- 1.0723 1.0574 1.0520 Frc consts -- 4.7665 4.7236 4.7126 IR Inten -- 117.0142 160.3198 56.3308 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.03 0.02 -0.01 -0.02 0.00 0.00 0.00 2 6 -0.03 -0.03 0.03 0.02 0.01 -0.02 0.00 0.00 0.00 3 1 -0.37 0.32 0.47 -0.21 0.18 0.26 0.02 -0.01 -0.02 4 1 0.37 0.32 -0.47 -0.21 -0.18 0.26 -0.02 -0.01 0.02 5 6 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 -0.03 -0.02 6 1 -0.02 0.16 -0.01 0.03 -0.26 0.02 -0.06 0.51 -0.05 7 1 0.03 0.03 -0.10 0.01 0.03 -0.04 -0.11 -0.13 0.33 8 6 0.00 -0.01 -0.01 0.00 -0.02 0.00 -0.01 -0.03 0.02 9 1 0.02 0.16 0.01 0.03 0.26 0.02 0.06 0.51 0.05 10 1 -0.03 0.03 0.10 0.01 -0.03 -0.04 0.11 -0.13 -0.33 11 6 0.00 0.00 0.00 0.01 -0.03 0.01 -0.01 0.02 0.00 12 1 -0.02 0.03 0.04 -0.17 0.17 0.25 0.10 -0.10 -0.15 13 1 0.01 0.03 -0.05 0.06 0.21 -0.34 -0.04 -0.12 0.20 14 6 0.00 0.00 0.00 0.01 0.03 0.01 0.01 0.02 0.00 15 1 -0.01 0.03 0.05 0.06 -0.21 -0.34 0.04 -0.12 -0.20 16 1 0.02 0.03 -0.04 -0.17 -0.17 0.25 -0.10 -0.10 0.15 40 41 42 A A A Frequencies -- 2758.1953 2767.7687 2768.3095 Red. masses -- 1.0652 1.0512 1.0529 Frc consts -- 4.7745 4.7444 4.7540 IR Inten -- 165.8740 26.5695 221.4514 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.03 -0.01 0.01 0.01 0.00 0.00 -0.01 2 6 0.03 0.02 -0.03 -0.01 -0.01 0.01 0.00 0.00 0.01 3 1 -0.30 0.26 0.38 0.08 -0.07 -0.10 -0.05 0.05 0.07 4 1 -0.30 -0.26 0.38 0.08 0.07 -0.10 0.05 0.05 -0.07 5 6 0.01 -0.01 -0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 6 1 -0.02 0.22 -0.03 -0.06 0.49 -0.05 0.03 -0.23 0.02 7 1 -0.08 -0.09 0.24 -0.08 -0.10 0.26 0.06 0.07 -0.18 8 6 0.01 0.01 -0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 9 1 -0.02 -0.22 -0.03 -0.06 -0.49 -0.05 -0.03 -0.23 -0.02 10 1 -0.08 0.09 0.24 -0.08 0.10 0.26 -0.06 0.07 0.18 11 6 0.00 0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 12 1 0.08 -0.09 -0.12 -0.13 0.13 0.19 0.21 -0.22 -0.31 13 1 -0.03 -0.11 0.18 0.04 0.14 -0.24 -0.07 -0.23 0.38 14 6 0.00 -0.01 0.00 0.01 0.02 0.00 0.01 0.04 0.00 15 1 -0.03 0.11 0.18 0.04 -0.14 -0.24 0.07 -0.23 -0.38 16 1 0.08 0.09 -0.12 -0.13 -0.13 0.19 -0.21 -0.22 0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 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 -- 410.35282 466.76212 735.08756 X 0.99963 0.00000 -0.02718 Y 0.00000 1.00000 -0.00003 Z 0.02718 0.00003 0.99963 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21107 0.18556 0.11783 Rotational constants (GHZ): 4.39802 3.86651 2.45514 1 imaginary frequencies ignored. Zero-point vibrational energy 338291.2 (Joules/Mol) 80.85354 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 207.85 284.09 389.55 508.33 583.71 (Kelvin) 670.55 851.08 946.43 1020.04 1143.03 1231.46 1284.80 1323.74 1332.26 1366.00 1395.86 1481.98 1501.76 1562.94 1570.57 1626.55 1687.62 1791.15 1855.71 1865.07 1897.00 1900.65 1991.70 2074.33 2310.82 2314.01 3883.34 3886.17 3892.89 3926.55 3951.88 3961.75 3967.27 3968.42 3982.20 3982.98 Zero-point correction= 0.128848 (Hartree/Particle) Thermal correction to Energy= 0.135293 Thermal correction to Enthalpy= 0.136237 Thermal correction to Gibbs Free Energy= 0.099362 Sum of electronic and zero-point Energies= 0.240202 Sum of electronic and thermal Energies= 0.246646 Sum of electronic and thermal Enthalpies= 0.247590 Sum of electronic and thermal Free Energies= 0.210715 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 84.897 24.889 77.610 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.446 Vibrational 83.120 18.928 12.035 Vibration 1 0.616 1.909 2.744 Vibration 2 0.637 1.843 2.157 Vibration 3 0.674 1.727 1.591 Vibration 4 0.730 1.568 1.151 Vibration 5 0.771 1.458 0.942 Vibration 6 0.823 1.325 0.749 Vibration 7 0.949 1.050 0.464 Q Log10(Q) Ln(Q) Total Bot 0.198060D-45 -45.703204 -105.235516 Total V=0 0.365412D+14 13.562783 31.229463 Vib (Bot) 0.504494D-58 -58.297144 -134.234134 Vib (Bot) 1 0.140578D+01 0.147918 0.340595 Vib (Bot) 2 0.101081D+01 0.004669 0.010751 Vib (Bot) 3 0.713529D+00 -0.146589 -0.337533 Vib (Bot) 4 0.521087D+00 -0.283090 -0.651839 Vib (Bot) 5 0.437487D+00 -0.359034 -0.826707 Vib (Bot) 6 0.363120D+00 -0.439949 -1.013021 Vib (Bot) 7 0.254624D+00 -0.594100 -1.367966 Vib (V=0) 0.930772D+01 0.968844 2.230845 Vib (V=0) 1 0.199205D+01 0.299301 0.689167 Vib (V=0) 2 0.162771D+01 0.211578 0.487175 Vib (V=0) 3 0.137128D+01 0.137125 0.315742 Vib (V=0) 4 0.122217D+01 0.087132 0.200629 Vib (V=0) 5 0.116438D+01 0.066093 0.152185 Vib (V=0) 6 0.111795D+01 0.048421 0.111492 Vib (V=0) 7 0.106110D+01 0.025756 0.059306 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134321D+06 5.128142 11.807984 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000550 -0.000001236 -0.000006621 2 6 0.000000623 0.000001243 -0.000006723 3 1 0.000003870 0.000000017 -0.000007637 4 1 0.000003877 -0.000000081 -0.000007623 5 6 -0.000002834 -0.000000720 -0.000000467 6 1 -0.000000925 -0.000000738 -0.000001538 7 1 -0.000004705 -0.000000421 0.000000209 8 6 -0.000002616 0.000000766 -0.000000353 9 1 -0.000001163 0.000000750 -0.000001593 10 1 -0.000004671 0.000000393 0.000000206 11 6 -0.000000062 -0.000000204 0.000004147 12 1 -0.000001380 -0.000000517 0.000007457 13 1 0.000005235 -0.000000797 0.000004511 14 6 0.000000204 0.000000474 0.000004141 15 1 0.000005272 0.000000709 0.000004433 16 1 -0.000001278 0.000000362 0.000007451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007637 RMS 0.000003398 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002260 RMS 0.000000528 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 --- -0.10109 0.00171 0.00722 0.00979 0.01029 Eigenvalues --- 0.01695 0.01903 0.02313 0.02681 0.02740 Eigenvalues --- 0.03004 0.03036 0.03181 0.04090 0.04125 Eigenvalues --- 0.04273 0.04734 0.04754 0.05059 0.06002 Eigenvalues --- 0.06015 0.06199 0.07046 0.08891 0.10661 Eigenvalues --- 0.10983 0.12491 0.13250 0.25654 0.25770 Eigenvalues --- 0.25795 0.25939 0.26515 0.27149 0.27276 Eigenvalues --- 0.27443 0.27784 0.27996 0.40522 0.56080 Eigenvalues --- 0.56677 0.64347 Eigenvectors required to have negative eigenvalues: R8 R11 R14 D43 D39 1 -0.59382 -0.59382 0.15970 0.15644 -0.15644 R1 D6 D12 R3 R5 1 -0.15587 -0.13868 0.13868 0.13551 0.13551 Angle between quadratic step and forces= 63.96 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00000847 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66690 0.00000 0.00000 0.00000 0.00000 2.66689 R2 2.05983 0.00000 0.00000 0.00000 0.00000 2.05984 R3 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R4 2.05983 0.00000 0.00000 0.00000 0.00000 2.05984 R5 2.60707 0.00000 0.00000 0.00000 0.00000 2.60707 R6 2.04611 0.00000 0.00000 0.00000 0.00000 2.04612 R7 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R8 3.99608 0.00000 0.00000 0.00000 0.00000 3.99608 R9 2.04611 0.00000 0.00000 0.00000 0.00000 2.04612 R10 2.05282 0.00000 0.00000 0.00000 0.00000 2.05282 R11 3.99607 0.00000 0.00000 0.00001 0.00001 3.99608 R12 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 R13 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R14 2.61059 0.00000 0.00000 0.00000 0.00000 2.61060 R15 2.04734 0.00000 0.00000 0.00000 0.00000 2.04734 R16 2.04803 0.00000 0.00000 0.00000 0.00000 2.04804 A1 2.06478 0.00000 0.00000 0.00000 0.00000 2.06477 A2 2.10700 0.00000 0.00000 0.00001 0.00001 2.10701 A3 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A4 2.06477 0.00000 0.00000 0.00000 0.00000 2.06477 A5 2.10700 0.00000 0.00000 0.00000 0.00000 2.10701 A6 2.09687 0.00000 0.00000 0.00000 0.00000 2.09687 A7 2.11277 0.00000 0.00000 0.00000 0.00000 2.11277 A8 2.12851 0.00000 0.00000 0.00001 0.00001 2.12852 A9 1.74456 0.00000 0.00000 -0.00001 -0.00001 1.74455 A10 1.97545 0.00000 0.00000 -0.00001 -0.00001 1.97544 A11 1.77911 0.00000 0.00000 0.00000 0.00000 1.77910 A12 1.52217 0.00000 0.00000 0.00000 0.00000 1.52218 A13 2.11277 0.00000 0.00000 0.00000 0.00000 2.11277 A14 2.12851 0.00000 0.00000 0.00001 0.00001 2.12852 A15 1.74456 0.00000 0.00000 -0.00001 -0.00001 1.74455 A16 1.97545 0.00000 0.00000 0.00000 0.00000 1.97544 A17 1.77910 0.00000 0.00000 0.00000 0.00000 1.77910 A18 1.52218 0.00000 0.00000 0.00000 0.00000 1.52218 A19 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A20 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A21 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A22 1.99044 0.00000 0.00000 -0.00001 -0.00001 1.99043 A23 2.11026 0.00000 0.00000 -0.00001 -0.00001 2.11026 A24 2.10924 0.00000 0.00000 0.00001 0.00001 2.10925 A25 1.91808 0.00000 0.00000 0.00000 0.00000 1.91808 A26 1.57333 0.00000 0.00000 0.00001 0.00001 1.57334 A27 1.55984 0.00000 0.00000 0.00000 0.00000 1.55984 A28 2.10924 0.00000 0.00000 0.00001 0.00001 2.10925 A29 2.11026 0.00000 0.00000 -0.00001 -0.00001 2.11026 A30 1.99044 0.00000 0.00000 -0.00001 -0.00001 1.99043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.95947 0.00000 0.00000 0.00000 0.00000 2.95948 D3 -2.95948 0.00000 0.00000 0.00000 0.00000 -2.95948 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 2.96914 0.00000 0.00000 -0.00001 -0.00001 2.96913 D6 -0.58222 0.00000 0.00000 0.00000 0.00000 -0.58222 D7 1.03993 0.00000 0.00000 0.00000 0.00000 1.03993 D8 0.01300 0.00000 0.00000 -0.00001 -0.00001 0.01299 D9 2.74482 0.00000 0.00000 0.00000 0.00000 2.74483 D10 -1.91621 0.00000 0.00000 0.00000 0.00000 -1.91621 D11 -2.96914 0.00000 0.00000 0.00001 0.00001 -2.96913 D12 0.58222 0.00000 0.00000 0.00000 0.00000 0.58222 D13 -1.03993 0.00000 0.00000 0.00000 0.00000 -1.03993 D14 -0.01300 0.00000 0.00000 0.00001 0.00001 -0.01299 D15 -2.74482 0.00000 0.00000 0.00000 0.00000 -2.74483 D16 1.91621 0.00000 0.00000 0.00000 0.00000 1.91621 D17 3.05225 0.00000 0.00000 -0.00001 -0.00001 3.05224 D18 -1.24050 0.00000 0.00000 -0.00001 -0.00001 -1.24051 D19 0.90821 0.00000 0.00000 0.00000 0.00000 0.90821 D20 -1.05072 0.00000 0.00000 -0.00001 -0.00001 -1.05073 D21 0.93972 0.00000 0.00000 -0.00002 -0.00002 0.93970 D22 3.08843 0.00000 0.00000 -0.00001 -0.00001 3.08842 D23 0.92352 0.00000 0.00000 -0.00002 -0.00002 0.92351 D24 2.91396 0.00000 0.00000 -0.00003 -0.00003 2.91394 D25 -1.22051 0.00000 0.00000 -0.00001 -0.00001 -1.22053 D26 -0.90822 0.00000 0.00000 0.00000 0.00000 -0.90821 D27 1.24049 0.00000 0.00000 0.00002 0.00002 1.24051 D28 -3.05225 0.00000 0.00000 0.00001 0.00001 -3.05224 D29 -3.08844 0.00000 0.00000 0.00001 0.00001 -3.08842 D30 -0.93973 0.00000 0.00000 0.00003 0.00003 -0.93970 D31 1.05071 0.00000 0.00000 0.00002 0.00002 1.05073 D32 1.22051 0.00000 0.00000 0.00002 0.00002 1.22053 D33 -2.91397 0.00000 0.00000 0.00003 0.00003 -2.91394 D34 -0.92353 0.00000 0.00000 0.00002 0.00002 -0.92351 D35 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D36 -1.79193 0.00000 0.00000 -0.00002 -0.00002 -1.79195 D37 1.77535 0.00000 0.00000 -0.00001 -0.00001 1.77534 D38 -1.77534 0.00000 0.00000 0.00000 0.00000 -1.77534 D39 2.71591 0.00000 0.00000 -0.00002 -0.00002 2.71590 D40 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D41 1.79193 0.00000 0.00000 0.00002 0.00002 1.79195 D42 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D43 -2.71591 0.00000 0.00000 0.00001 0.00001 -2.71590 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000008 0.001200 YES Predicted change in Energy=-9.740524D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4113 -DE/DX = 0.0 ! ! R2 R(1,3) 1.09 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3796 -DE/DX = 0.0 ! ! R4 R(2,4) 1.09 -DE/DX = 0.0 ! ! R5 R(2,5) 1.3796 -DE/DX = 0.0 ! ! R6 R(5,6) 1.0828 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0863 -DE/DX = 0.0 ! ! R8 R(5,11) 2.1146 -DE/DX = 0.0 ! ! R9 R(8,9) 1.0828 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0863 -DE/DX = 0.0 ! ! R11 R(8,14) 2.1146 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0838 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0834 -DE/DX = 0.0 ! ! R14 R(11,14) 1.3815 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0834 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0838 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.3029 -DE/DX = 0.0 ! ! A2 A(2,1,8) 120.7222 -DE/DX = 0.0 ! ! A3 A(3,1,8) 120.142 -DE/DX = 0.0 ! ! A4 A(1,2,4) 118.3029 -DE/DX = 0.0 ! ! A5 A(1,2,5) 120.7223 -DE/DX = 0.0 ! ! A6 A(4,2,5) 120.142 -DE/DX = 0.0 ! ! A7 A(2,5,6) 121.053 -DE/DX = 0.0 ! ! A8 A(2,5,7) 121.9544 -DE/DX = 0.0 ! ! A9 A(2,5,11) 99.9561 -DE/DX = 0.0 ! ! A10 A(6,5,7) 113.1849 -DE/DX = 0.0 ! ! A11 A(6,5,11) 101.9353 -DE/DX = 0.0 ! ! A12 A(7,5,11) 87.2141 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.0531 -DE/DX = 0.0 ! ! A14 A(1,8,10) 121.9544 -DE/DX = 0.0 ! ! A15 A(1,8,14) 99.9561 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.1848 -DE/DX = 0.0 ! ! A17 A(9,8,14) 101.9351 -DE/DX = 0.0 ! ! A18 A(10,8,14) 87.2143 -DE/DX = 0.0 ! ! A19 A(5,11,12) 89.3724 -DE/DX = 0.0 ! ! A20 A(5,11,13) 90.1451 -DE/DX = 0.0 ! ! A21 A(5,11,14) 109.8978 -DE/DX = 0.0 ! ! A22 A(12,11,13) 114.044 -DE/DX = 0.0 ! ! A23 A(12,11,14) 120.9091 -DE/DX = 0.0 ! ! A24 A(13,11,14) 120.8505 -DE/DX = 0.0 ! ! A25 A(8,14,11) 109.8979 -DE/DX = 0.0 ! ! A26 A(8,14,15) 90.1451 -DE/DX = 0.0 ! ! A27 A(8,14,16) 89.3722 -DE/DX = 0.0 ! ! A28 A(11,14,15) 120.8505 -DE/DX = 0.0 ! ! A29 A(11,14,16) 120.9092 -DE/DX = 0.0 ! ! A30 A(15,14,16) 114.0439 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -0.0001 -DE/DX = 0.0 ! ! D2 D(3,1,2,5) 169.5654 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -169.5655 -DE/DX = 0.0 ! ! D4 D(8,1,2,5) -0.0001 -DE/DX = 0.0 ! ! D5 D(2,1,8,9) 170.119 -DE/DX = 0.0 ! ! D6 D(2,1,8,10) -33.359 -DE/DX = 0.0 ! ! D7 D(2,1,8,14) 59.5837 -DE/DX = 0.0 ! ! D8 D(3,1,8,9) 0.7448 -DE/DX = 0.0 ! ! D9 D(3,1,8,10) 157.2668 -DE/DX = 0.0 ! ! D10 D(3,1,8,14) -109.7905 -DE/DX = 0.0 ! ! D11 D(1,2,5,6) -170.1191 -DE/DX = 0.0 ! ! D12 D(1,2,5,7) 33.3589 -DE/DX = 0.0 ! ! D13 D(1,2,5,11) -59.5835 -DE/DX = 0.0 ! ! D14 D(4,2,5,6) -0.7449 -DE/DX = 0.0 ! ! D15 D(4,2,5,7) -157.2669 -DE/DX = 0.0 ! ! D16 D(4,2,5,11) 109.7907 -DE/DX = 0.0 ! ! D17 D(2,5,11,12) 174.881 -DE/DX = 0.0 ! ! D18 D(2,5,11,13) -71.0752 -DE/DX = 0.0 ! ! D19 D(2,5,11,14) 52.0366 -DE/DX = 0.0 ! ! D20 D(6,5,11,12) -60.2017 -DE/DX = 0.0 ! ! D21 D(6,5,11,13) 53.8422 -DE/DX = 0.0 ! ! D22 D(6,5,11,14) 176.954 -DE/DX = 0.0 ! ! D23 D(7,5,11,12) 52.914 -DE/DX = 0.0 ! ! D24 D(7,5,11,13) 166.9579 -DE/DX = 0.0 ! ! D25 D(7,5,11,14) -69.9303 -DE/DX = 0.0 ! ! D26 D(1,8,14,11) -52.0369 -DE/DX = 0.0 ! ! D27 D(1,8,14,15) 71.075 -DE/DX = 0.0 ! ! D28 D(1,8,14,16) -174.8813 -DE/DX = 0.0 ! ! D29 D(9,8,14,11) -176.9543 -DE/DX = 0.0 ! ! D30 D(9,8,14,15) -53.8424 -DE/DX = 0.0 ! ! D31 D(9,8,14,16) 60.2013 -DE/DX = 0.0 ! ! D32 D(10,8,14,11) 69.9301 -DE/DX = 0.0 ! ! D33 D(10,8,14,15) -166.9581 -DE/DX = 0.0 ! ! D34 D(10,8,14,16) -52.9143 -DE/DX = 0.0 ! ! D35 D(5,11,14,8) 0.0001 -DE/DX = 0.0 ! ! D36 D(5,11,14,15) -102.67 -DE/DX = 0.0 ! ! D37 D(5,11,14,16) 101.7198 -DE/DX = 0.0 ! ! D38 D(12,11,14,8) -101.7196 -DE/DX = 0.0 ! ! D39 D(12,11,14,15) 155.6103 -DE/DX = 0.0 ! ! D40 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D41 D(13,11,14,8) 102.6701 -DE/DX = 0.0 ! ! D42 D(13,11,14,15) 0.0 -DE/DX = 0.0 ! ! D43 D(13,11,14,16) -155.6102 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-280|Freq|RPM6|ZDO|C6H10|HP814|01-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||TS||0 ,1|C,-1.2621804801,0.7049135487,-0.284167066|C,-1.2613950483,-0.706346 3165,-0.2841289204|H,-1.8476796553,1.2213806462,-1.0448182514|H,-1.846 3200298,-1.2235048701,-1.044752103|C,-0.3795349858,-1.4106410135,0.509 3382641|H,-0.2625782106,-2.4814892428,0.3999452595|H,-0.0591714338,-1. 0423552226,1.4797978196|C,-0.3811055861,1.4102309998,0.509263824|H,-0. 2653375764,2.4812027202,0.3998151744|H,-0.0603349869,1.0423528514,1.47 97436664|C,1.4557068436,-0.6899352443,-0.2549576933|H,1.9803426762,-1. 2463311788,0.5129899583|H,1.2955514104,-1.245618999,-1.1711087132|C,1. 4549345962,0.6915308343,-0.2549951838|H,1.2941585152,1.2469859352,-1.1 711762839|H,1.9789489513,1.2485555519,0.5129212488||Version=EM64W-G09R evD.01|State=1-A|HF=0.1113532|RMSD=1.342e-009|RMSF=3.398e-006|ZeroPoin t=0.1288483|Thermal=0.1352925|Dipole=0.3066889,0.0001761,0.1015379|Dip oleDeriv=-0.3773996,0.1833562,0.0661428,-0.0704182,-0.1618502,0.114125 9,-0.1016298,-0.0538602,-0.2163885,-0.3772699,-0.1835908,0.0662803,0.0 701736,-0.1619799,-0.1140548,-0.1016903,0.0537442,-0.2163843,0.2288189 ,-0.0702218,0.0246355,-0.0905094,0.1430015,-0.0477907,0.0806753,-0.057 2525,0.1966791,0.2286396,0.0703182,0.0245784,0.0906086,0.143186,0.0478 207,0.0806064,0.0573447,0.1966735,-0.0199917,-0.0327438,-0.0688491,0.0 275115,-0.4446549,-0.0229844,-0.0514435,0.0243584,-0.348859,0.1307773, -0.0404615,-0.0052341,0.0058695,0.3291258,-0.0325506,-0.0030558,0.0361 125,0.1314332,0.1432034,-0.0279423,0.0267884,0.0011459,0.0859603,0.039 6302,0.0034738,-0.1000196,0.2445384,-0.0199976,0.033213,-0.0688763,-0. 0270422,-0.444648,0.0229127,-0.051415,-0.0244101,-0.3488589,0.1307396, 0.0402406,-0.0052724,-0.0060897,0.3291642,0.0325343,-0.003016,-0.03612 53,0.1314333,0.1431733,0.028007,0.0268304,-0.0010826,0.0859937,-0.0395 921,0.0033625,0.100032,0.244534,-0.4888772,0.2313894,-0.0538163,0.0189 68,-0.3035755,0.0145421,0.0752034,0.0028658,-0.3702648,0.2415122,-0.02 5288,-0.0028592,-0.0713027,0.17626,-0.0302442,0.1079003,-0.0881347,0.1 669799,0.1419466,0.0174386,0.0131393,-0.0375443,0.175695,0.0426355,-0. 1110563,0.0953957,0.195855,-0.4885946,-0.2315999,-0.0537877,-0.0191691 ,-0.3038553,-0.0146053,0.0752077,-0.0027864,-0.3702628,0.1419241,-0.01 7475,0.0131884,0.0375006,0.1757091,-0.0426197,-0.1109503,-0.095519,0.1 958625,0.2414042,0.0253603,-0.0028945,0.0713805,0.1763745,0.0302403,0. 1077976,0.0882545,0.1669737|Polar=82.3683956,-0.0031536,88.4563519,10. 4455219,0.0045326,40.5279273|HyperPolar=-127.8969117,-0.0555929,-13.54 10685,-0.0199091,39.068484,0.0035516,32.8906473,-21.2114444,-0.0135389 ,-3.357092|PG=C01 [X(C6H10)]|NImag=1||0.39131297,0.05144158,0.62490965 ,0.24456640,0.02670870,0.39843585,-0.07053951,-0.04571713,-0.01374820, 0.39142796,0.04595761,-0.28712611,0.04637871,-0.05168859,0.62479226,-0 .01369895,-0.04638294,-0.07989746,0.24459873,-0.02644840,0.39843816,-0 .09270522,0.04198724,-0.06707715,0.00093778,0.01113959,-0.00448062,0.1 0113275,0.04586192,-0.07443319,0.06170977,0.01642801,-0.03132149,0.021 70019,-0.05389562,0.10296400,-0.06351837,0.06528029,-0.12425535,-0.004 52310,0.00738457,0.00039585,0.09751662,-0.07295453,0.14469442,0.000968 42,-0.01110388,-0.00445588,-0.09260753,-0.04201113,-0.06700623,-0.0003 3035,0.00005032,0.00096104,0.10101299,-0.01639235,-0.03135373,-0.02170 347,-0.04588559,-0.07453769,-0.06178694,-0.00004985,-0.00071412,-0.000 12286,0.05389871,0.10309174,-0.00451402,-0.00738796,0.00039742,-0.0634 4333,-0.06535347,-0.12424848,0.00096090,0.00012396,-0.00015164,0.09743 257,0.07306515,0.14468643,0.03534491,0.12782401,0.03216456,-0.17063571 ,0.01424995,-0.10974390,0.00562394,-0.00065127,-0.00421437,-0.01147601 ,0.00685583,-0.02717702,0.19320428,0.02040806,-0.04830847,0.02052844,0 .14047275,-0.16600315,0.12067305,-0.00053331,-0.00295373,0.00004159,-0 .00337761,0.00669926,-0.00150022,-0.16136987,0.51006470,-0.00145526,0. 02946685,0.00695393,-0.15822248,0.10524820,-0.20237501,-0.00148345,-0. 00034873,0.00166904,-0.02483009,0.00902709,-0.02046816,0.22594756,-0.0 6201368,0.45431583,0.00130254,0.00026101,-0.00544793,-0.00311839,0.025 06538,-0.00342572,-0.00000407,0.00054005,0.00013963,-0.00165045,0.0001 2661,0.00117645,-0.03621713,0.01780942,0.00276161,0.03932673,0.0022355 6,-0.00059043,-0.00007323,0.01256899,-0.02670087,0.00665424,0.00000750 ,-0.00018879,0.00014024,0.00002069,0.00038224,0.00079626,0.02092646,-0 .21949676,-0.01968890,-0.03035027,0.26403420,-0.00255925,0.00129326,0. 00172494,-0.00670318,0.01779372,0.00131369,0.00007104,0.00014700,-0.00 012576,0.00078065,0.00064944,-0.00078729,0.00214072,-0.02192826,-0.037 31100,0.00574596,0.01880308,0.03979844,-0.00529409,-0.00989138,-0.0025 7487,-0.01566897,0.01187107,-0.02981415,-0.00046578,-0.00007454,0.0003 6287,0.00186523,0.00127299,-0.00396367,-0.02977417,-0.01837917,-0.0444 9301,0.00530087,-0.00014015,-0.00157309,0.05581840,-0.00155889,-0.0039 4855,-0.00017075,0.00390037,0.01159414,0.00987962,0.00009632,0.0000433 4,-0.00009237,0.00205084,-0.00068182,-0.00035293,-0.01366689,-0.056689 09,-0.05587043,-0.00543241,-0.01307766,-0.02041426,0.01729608,0.063461 25,0.00226077,0.00647309,0.00081986,-0.01395645,-0.00744619,-0.0212104 7,0.00000420,-0.00003844,-0.00017337,-0.00272461,0.00048917,0.00052872 ,-0.06218574,-0.05811530,-0.18443843,-0.00336805,-0.00824852,-0.004003 66,0.06647430,0.06203579,0.22139952,-0.17046316,-0.01426051,-0.1096088 1,0.03550981,-0.12772912,0.03219420,-0.01147201,-0.00687750,-0.0271783 4,0.00562258,0.00066058,-0.00421434,-0.10876613,0.00217168,-0.00614474 ,0.00124728,0.00005883,-0.00090036,0.01017193,0.00377662,-0.00601669,0 .19284486,-0.14048609,-0.16618731,-0.12079725,-0.02031486,-0.04847599, -0.02048980,0.00335607,0.00669496,0.00146854,0.00054277,-0.00295239,-0 .00004603,-0.00228320,-0.00881750,-0.00298789,-0.00082470,0.00045896,0 .00029623,0.00062191,-0.00242873,0.00027332,0.16102945,0.51043004,-0.1 5809802,-0.10542645,-0.20236345,-0.00142143,-0.02946545,0.00695660,-0. 02482021,-0.00905616,-0.02046782,-0.00148387,0.00034732,0.00166903,-0. 00614784,0.00298137,-0.00321999,0.00018302,0.00018715,0.00003270,0.000 42361,0.00218310,-0.00023069,0.22586964,0.06226246,0.45430973,-0.00307 658,-0.02503927,-0.00341699,0.00130531,-0.00025916,-0.00544800,-0.0016 5028,-0.00012880,0.00117734,-0.00000346,-0.00053983,0.00013982,0.00124 646,0.00082559,0.00018318,-0.00009234,-0.00020228,0.00004243,-0.000011 94,0.00009024,0.00019915,-0.03617427,-0.01760575,0.00274062,0.03925962 ,-0.01254300,-0.02674385,-0.00665653,-0.00223358,-0.00059329,0.0000673 0,-0.00002291,0.00038199,-0.00079502,-0.00000729,-0.00018942,-0.000140 09,-0.00005802,0.00045978,-0.00018696,0.00020250,-0.00029105,-0.000223 67,0.00006454,0.00010272,0.00034926,-0.02072289,-0.21953737,0.01970140 ,0.03010086,0.26409938,-0.00668271,-0.01779968,0.00131496,-0.00255769, -0.00129600,0.00172499,0.00078137,-0.00064863,-0.00078720,0.00007120,- 0.00014692,-0.00012575,-0.00090003,-0.00029725,0.00003273,0.00004217,0 .00022373,0.00003271,-0.00002280,-0.00020421,-0.00019188,0.00211739,0. 02194011,-0.03731310,0.00576520,-0.01880835,0.03980040,-0.01565131,-0. 01190294,-0.02980252,-0.00530683,0.00988972,-0.00257559,0.00186893,-0. 00127036,-0.00396398,-0.00046575,0.00007399,0.00036276,0.01017678,-0.0 0060789,0.00042609,-0.00001177,-0.00006467,-0.00002303,-0.00084202,-0. 00053154,0.00060246,-0.02980966,0.01840661,-0.04455574,0.00529466,0.00 016046,-0.00159578,0.05585662,-0.00393139,0.01157644,-0.00991451,0.001 55750,-0.00393615,0.00016812,-0.00204814,-0.00068552,0.00034859,-0.000 09688,0.00004332,0.00009276,-0.00376293,-0.00243375,-0.00218250,-0.000 09036,0.00010254,0.00020417,0.00052933,0.00117786,0.00080631,0.0136933 6,-0.05664740,0.05581420,0.00545260,-0.01306995,0.02041299,-0.01730081 ,0.06341624,-0.01396454,0.00742889,-0.02121044,0.00226788,-0.00647030, 0.00082017,-0.00272395,-0.00049215,0.00052872,0.00000416,0.00003843,-0 .00017337,-0.00601615,-0.00027991,-0.00023058,0.00019954,-0.00034905,- 0.00019188,0.00060333,-0.00080566,-0.00008402,-0.06225064,0.05803939,- 0.18444462,-0.00337747,0.00824527,-0.00400520,0.06654374,-0.06195357,0 .22140640,-0.03084382,-0.06188753,-0.02352937,-0.05096548,0.07262011,- 0.03089749,-0.00156393,-0.00004217,0.00208609,-0.00225531,-0.00004456, 0.00234441,0.10427204,0.01157954,-0.00357486,-0.00384389,-0.00386508,0 .00187757,-0.01550721,-0.00416037,0.01505655,0.07045427,0.00628131,0.0 0314309,-0.00164044,0.00011136,0.00097566,-0.00710120,0.00268899,0.004 42184,0.12372701,-0.02859898,-0.08161632,-0.03092335,-0.03974707,0.083 38040,-0.03531225,-0.00303282,0.00067315,0.00202062,-0.00280822,-0.000 32657,0.00287861,0.12187572,-0.00474050,-0.00278639,-0.00749417,-0.004 61263,0.00373916,-0.01177171,-0.00207487,0.00924097,0.10902693,-0.0085 5054,-0.00212364,-0.00142485,0.00027780,0.00105871,-0.00851703,0.00234 895,0.00550945,-0.12812031,0.62121223,0.00831052,0.02587126,0.01004723 ,0.01404210,-0.02740703,0.01333243,0.00081930,-0.00014854,-0.00068533, 0.00081333,0.00001255,-0.00112438,-0.04163359,-0.00420576,-0.00907085, 0.00106451,0.00103270,0.00003610,0.01172502,0.00272357,-0.01079916,-0. 02758804,-0.00289513,-0.00104847,0.00071869,-0.00006816,-0.00040669,0. 00338181,-0.00143651,-0.00210371,0.12252383,0.04817504,0.37878384,0.00 303271,0.00817033,0.00301384,0.00353091,-0.00827928,0.00364835,0.00021 370,-0.00000109,-0.00031776,0.00025544,-0.00005403,-0.00044875,-0.0264 2865,-0.00127580,-0.00063775,-0.00069366,-0.00071937,-0.00007180,-0.00 067183,0.00033877,0.00049228,-0.00950160,0.00004622,-0.00016629,0.0001 4102,0.00006488,-0.00009379,0.00076623,-0.00017584,-0.00043112,-0.0673 3765,0.06194361,-0.07127322,0.08536578,-0.00026730,0.00098835,0.000167 81,0.00061968,-0.00080050,0.00036780,0.00014900,-0.00008432,0.00007444 ,0.00005757,0.00002084,-0.00001335,-0.00152122,0.00080358,0.00026513,- 0.00054501,-0.00008763,0.00009848,0.00011881,0.00028493,-0.00025845,-0 .00105833,-0.00036333,0.00007748,0.00011759,-0.00004965,-0.00010809,0. 00007753,-0.00008195,-0.00009564,0.04729591,-0.07995301,0.06513376,-0. 05766747,0.10937059,-0.00001945,-0.00302785,-0.00078857,-0.00147331,0. 00258595,-0.00125159,-0.00029442,0.00015623,-0.00009239,-0.00018325,-0 .00004439,0.00012322,0.00450181,0.00034270,0.00128248,0.00005229,-0.00 021411,-0.00002336,0.00047671,0.00000717,0.00036606,0.00373014,-0.0001 1411,-0.00018061,-0.00015604,0.00006665,0.00014077,-0.00027005,0.00006 769,0.00024700,-0.06847316,0.06263525,-0.13011508,0.08074543,-0.083235 80,0.14792374,0.00268701,0.00735563,0.00271691,0.00133804,-0.00724147, 0.00448144,0.00023985,-0.00006095,-0.00015793,0.00017770,-0.00002446,- 0.00026771,-0.01840189,-0.00121200,0.00856865,-0.00022097,-0.00030021, 0.00041321,0.00059170,0.00013701,-0.00036550,-0.00924345,0.00025257,-0 .00001968,0.00017567,-0.00000164,-0.00012382,0.00082893,-0.00018515,-0 .00046881,-0.02808802,0.00070363,-0.02842271,0.00115956,-0.00301938,-0 .01225548,0.03594478,-0.00023778,0.00091142,0.00023955,0.00087333,-0.0 0063972,0.00040845,0.00014273,-0.00008593,0.00007873,0.00004451,0.0000 1270,0.00000925,-0.00159216,0.00079782,0.00004572,-0.00045327,-0.00009 896,0.00040126,0.00009855,-0.00000242,-0.00024455,-0.00107815,-0.00034 281,0.00003672,0.00012043,-0.00006256,-0.00008971,0.00004812,-0.000034 47,-0.00009337,-0.01132978,-0.08005354,-0.07974471,0.00183853,0.005905 28,0.00637177,0.01643196,0.10971894,-0.00236036,-0.00345268,-0.0015772 7,-0.00080560,0.00387089,-0.00167865,0.00010663,-0.00013194,0.00028663 ,-0.00000892,0.00005137,0.00016436,0.01306284,0.00077214,-0.00619863,0 .00028455,0.00063342,-0.00018473,-0.00031696,-0.00019070,-0.00024308,0 .00404782,-0.00001301,0.00028922,0.00002833,-0.00010001,-0.00004513,-0 .00041630,0.00010031,0.00011715,-0.03103654,-0.08821853,-0.17038847,-0 .00811142,-0.00583890,-0.01964174,0.02937974,0.09995833,0.19894177,-0. 05092906,-0.07277162,-0.03093304,-0.03094471,0.06194298,-0.02356726,-0 .00225853,0.00004254,0.00234763,-0.00156733,0.00003979,0.00208833,0.07 058288,-0.00619306,0.00314115,-0.00164188,-0.00011343,0.00097683,-0.00 710773,-0.00269929,0.00442816,0.10442112,-0.01145829,-0.00357741,-0.00 385664,0.00386613,0.00188158,-0.01552496,0.00414621,0.01506660,-0.1100 0077,-0.07904471,0.01496982,0.00897628,0.01553750,-0.00589358,0.011720 90,-0.00496680,-0.00395897,0.12344157,0.03959830,0.08334695,0.03527413 ,0.02865581,-0.08151522,0.03090195,0.00280615,-0.00032356,-0.00287606, 0.00303033,0.00067646,-0.00201835,-0.10894006,-0.00867849,0.00212744,0 .00142271,0.00027919,-0.00105764,0.00850667,0.00235518,-0.00550479,-0. 12175653,-0.00488854,0.00278231,0.00749520,-0.00460033,-0.00373688,0.0 1175732,-0.00205779,-0.00922460,0.07934823,-0.38066724,-0.03097238,-0. 00411350,-0.03261893,0.01422754,-0.01279731,-0.03268463,-0.00734133,0. 12757085,0.62149236,0.01400952,0.02741903,0.01332928,0.00833780,-0.025 85723,0.01004697,0.00081321,-0.00001169,-0.00112424,0.00081897,0.00014 938,-0.00068522,-0.02758551,0.00286483,-0.00104876,0.00071853,0.000068 92,-0.00040663,0.00337976,0.00144004,-0.00210352,-0.04163201,0.0041592 6,-0.00907120,0.00106532,-0.00103131,0.00003634,0.01172745,-0.00271099 ,-0.01079850,0.01493110,0.03100557,-0.07700927,-0.00662414,0.02322787, 0.00128359,-0.00282066,-0.02716382,-0.00073351,0.12257084,-0.04805148, 0.37878851,0.00133091,0.00724389,0.00448158,0.00269492,-0.00735348,0.0 0271755,0.00017772,0.00002462,-0.00026770,0.00023994,0.00006130,-0.000 15784,-0.00924432,-0.00026248,-0.00001963,0.00017580,0.00000190,-0.000 12392,0.00082878,0.00018609,-0.00046892,-0.01840502,0.00119110,0.00856 872,-0.00022181,0.00030010,0.00041365,0.00059196,-0.00013636,-0.000365 77,0.01170098,0.01284672,-0.00285167,0.00384855,0.00049042,-0.00199676 ,-0.00275743,-0.00044681,0.00133903,-0.02809993,-0.00064711,-0.0285117 9,0.03598164,-0.00087114,-0.00063281,-0.00040349,0.00023964,0.00090364 ,-0.00023665,-0.00004432,0.00001267,-0.00000954,-0.00014236,-0.0000860 1,-0.00007889,0.00106841,-0.00034190,-0.00003670,-0.00012016,-0.000062 68,0.00008957,-0.00004718,-0.00003431,0.00009285,0.00157144,0.00080091 ,-0.00003656,0.00045315,-0.00009818,-0.00040082,-0.00009790,-0.0000026 6,0.00024412,0.00501622,-0.03266281,0.02716236,-0.00049892,-0.00295342 ,0.00036242,0.00044424,-0.00038802,-0.00014945,0.01138615,-0.08003245, 0.07970801,-0.01651284,0.10967120,-0.00080119,-0.00387181,-0.00167844, -0.00236420,0.00344991,-0.00157743,-0.00000886,-0.00005137,0.00016436, 0.00010649,0.00013208,0.00028663,0.00404773,0.00001754,0.00028922,0.00 002823,0.00010004,-0.00004514,-0.00041619,-0.00010077,0.00011715,0.013 06367,-0.00075799,-0.00619865,0.00028524,-0.00063312,-0.00018468,-0.00 031716,0.00019033,-0.00024310,-0.00396743,0.00733860,-0.00073536,-0.00 123391,-0.00005090,0.00042722,0.00133884,0.00015100,0.00046475,-0.0311 3569,0.08817897,-0.17039753,0.02949217,-0.09992055,0.19895263,0.003522 41,0.00828435,0.00364834,0.00304152,-0.00816794,0.00301449,0.00025545, 0.00005426,-0.00044877,0.00021386,0.00000140,-0.00031768,-0.00950278,- 0.00005640,-0.00016621,0.00014122,-0.00006468,-0.00009391,0.00076613,0 .00017677,-0.00043124,-0.02643205,0.00124544,-0.00063747,-0.00069509,0 .00071871,-0.00007173,-0.00067132,-0.00033982,0.00049201,0.00898903,0. 00415972,-0.00659839,-0.00265618,-0.00038542,0.00150894,0.00384853,0.0 0050645,-0.00123399,-0.06721557,-0.06193352,-0.07119708,0.00115823,-0. 00184427,-0.00811786,0.08523720,-0.00061494,-0.00079210,-0.00036375,0. 00026958,0.00097969,-0.00016454,-0.00005732,0.00002084,0.00001285,-0.0 0014868,-0.00008449,-0.00007479,0.00104833,-0.00036222,-0.00007766,-0. 00011738,-0.00004985,0.00010800,-0.00007660,-0.00008184,0.00009518,0.0 0149105,0.00080665,-0.00026584,0.00054435,-0.00008622,-0.00009856,-0.0 0011985,0.00028443,0.00025900,-0.01549134,-0.03263366,-0.02323340,0.00 038296,-0.00038116,-0.00018650,-0.00048292,-0.00295342,0.00004971,-0.0 4728547,-0.08008211,-0.06521600,0.00301340,0.00590655,0.00582841,0.057 64495,0.10950858,-0.00147041,-0.00258765,-0.00125144,-0.00002286,0.003 02776,-0.00078874,-0.00018330,0.00004419,0.00012322,-0.00029424,-0.000 15655,-0.00009238,0.00372999,0.00011828,-0.00018061,-0.00015596,-0.000 06681,0.00014077,-0.00026998,-0.00006797,0.00024701,0.00450215,-0.0003 3767,0.00128252,0.00005201,0.00021417,-0.00002335,0.00047673,-0.000006 63,0.00036603,-0.00587684,-0.01423226,0.00128566,0.00150871,0.00018822 ,0.00029948,-0.00199632,-0.00036447,0.00042724,-0.06840055,-0.06271438 ,-0.13010779,-0.01224854,-0.00638683,-0.01964173,0.08064920,0.08332802 ,0.14791433||-0.00000055,0.00000124,0.00000662,-0.00000062,-0.00000124 ,0.00000672,-0.00000387,-0.00000002,0.00000764,-0.00000388,0.00000008, 0.00000762,0.00000283,0.00000072,0.00000047,0.00000093,0.00000074,0.00 000154,0.00000470,0.00000042,-0.00000021,0.00000262,-0.00000077,0.0000 0035,0.00000116,-0.00000075,0.00000159,0.00000467,-0.00000039,-0.00000 021,0.00000006,0.00000020,-0.00000415,0.00000138,0.00000052,-0.0000074 6,-0.00000524,0.00000080,-0.00000451,-0.00000020,-0.00000047,-0.000004 14,-0.00000527,-0.00000071,-0.00000443,0.00000128,-0.00000036,-0.00000 745|||@ FLOATING POINT NUMBERS ARE LIKE SANDPILES: EVERY TIME THAT YOU MOVE ONE, YOU LOSE A LITTLE SAND AND YOU PICK UP A LITTLE DIRT. Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 38 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 01 14:39:01 2016.