Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7440. 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 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts _tsberny_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.25267 0.72047 -0.29295 C 0.4221 1.42671 0.51557 C -1.49816 0.67766 -0.25354 C -1.49734 -0.6792 -0.25296 C 0.42392 -1.42653 0.51533 C 1.25341 -0.71901 -0.29329 H 1.82454 1.21515 -1.07815 H 0.3096 2.49883 0.42262 H -1.28078 1.24952 -1.14718 H -1.957 -1.25422 0.54072 H 0.03356 -1.03451 1.44873 H 1.82497 -1.21256 -1.07938 H 0.31184 -2.49855 0.42184 H -1.27891 -1.25153 -1.14602 H -1.95864 1.25296 0.53943 H 0.03118 1.03421 1.44842 Add virtual bond connecting atoms C2 and C3 Dist= 4.16D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.16D+00. Add virtual bond connecting atoms H11 and C4 Dist= 4.38D+00. Add virtual bond connecting atoms H11 and H10 Dist= 4.16D+00. Add virtual bond connecting atoms H16 and C3 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3573 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4395 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.082 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0849 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3569 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.083 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3157 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.2 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0825 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.3164 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.083 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3574 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.085 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.09 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.1989 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.3842 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.9289 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 116.9591 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.5523 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.8718 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 122.9847 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.5081 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.2576 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8645 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 86.1862 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 86.2308 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 121.8883 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 122.1001 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.8153 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.1554 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 113.116 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 70.1677 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.8996 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 122.0891 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 98.8649 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 121.8869 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 86.2352 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 86.1196 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 114.1754 calculate D2E/DX2 analytically ! ! A25 A(11,4,14) 113.0446 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 98.5438 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 102.4704 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 122.9566 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 121.8905 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.2696 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 121.3845 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 116.95 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.9325 calculate D2E/DX2 analytically ! ! A34 A(5,11,10) 86.2358 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -60.3554 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.9283 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 25.7645 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 109.5721 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -1.0008 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -164.308 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0282 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 170.2483 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -170.3383 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) -0.0617 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.1268 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -70.4785 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 174.9769 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 177.5985 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 54.9933 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -59.5514 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -0.0383 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 98.2733 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 26.1953 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -98.1116 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) 98.0958 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -163.5926 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,11) 124.3293 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 0.0224 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -98.3253 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -0.0137 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,11) -72.0917 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 163.6014 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) -26.2641 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 72.0475 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,11) -0.0305 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -124.3374 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -52.0619 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,13) -177.5376 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -174.9073 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,13) 59.617 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 70.5215 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,13) -54.9543 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 60.3662 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) -109.5252 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -25.7864 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 164.3222 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 170.8936 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) 1.0022 calculate D2E/DX2 analytically ! ! D45 D(6,5,11,10) 118.1484 calculate D2E/DX2 analytically ! ! D46 D(10,5,11,4) -23.0194 calculate D2E/DX2 analytically ! ! D47 D(13,5,11,10) -77.2352 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.252670 0.720474 -0.292950 2 6 0 0.422102 1.426712 0.515565 3 6 0 -1.498160 0.677663 -0.253537 4 6 0 -1.497336 -0.679199 -0.252956 5 6 0 0.423923 -1.426525 0.515333 6 6 0 1.253407 -0.719011 -0.293292 7 1 0 1.824543 1.215147 -1.078151 8 1 0 0.309597 2.498829 0.422618 9 1 0 -1.280777 1.249521 -1.147182 10 1 0 -1.956995 -1.254215 0.540721 11 1 0 0.033561 -1.034508 1.448734 12 1 0 1.824968 -1.212556 -1.079383 13 1 0 0.311837 -2.498545 0.421839 14 1 0 -1.278909 -1.251525 -1.146024 15 1 0 -1.958642 1.252964 0.539426 16 1 0 0.031178 1.034206 1.448418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357318 0.000000 3 C 2.751445 2.200000 0.000000 4 C 3.085971 2.951225 1.356862 0.000000 5 C 2.439210 2.853238 2.951808 2.200000 0.000000 6 C 1.439485 2.439148 3.086001 2.751327 1.357385 7 H 1.090083 2.133432 3.465434 3.912080 3.388120 8 H 2.136345 1.082003 2.653642 3.717697 3.928113 9 H 2.725428 2.386613 1.082995 2.136937 3.582064 10 H 3.859579 3.584425 2.138581 1.082522 2.387280 11 H 2.756747 2.660709 2.859270 2.316385 1.085033 12 H 2.163933 3.387865 3.911282 3.464846 2.133502 13 H 3.429019 3.927924 3.717596 2.653012 1.081911 14 H 3.320453 3.581518 2.136907 1.082976 2.385449 15 H 3.359899 2.387195 1.082500 2.138674 3.585646 16 H 2.150077 1.084941 2.315739 2.857759 2.660844 6 7 8 9 10 6 C 0.000000 7 H 2.164063 0.000000 8 H 3.428965 2.489018 0.000000 9 H 3.320593 3.106277 2.560143 0.000000 10 H 3.359866 4.797762 4.385969 3.094347 0.000000 11 H 2.149934 3.828017 3.689659 3.699061 2.198880 12 H 1.090049 2.427703 4.280974 3.963846 4.114574 13 H 2.136518 4.281327 4.997375 4.364200 2.590384 14 H 2.724582 3.964908 4.364533 2.501047 1.817943 15 H 3.859969 4.114666 2.590508 1.817735 2.507180 16 H 2.757021 3.103619 1.809669 2.916286 3.164430 11 12 13 14 15 11 H 0.000000 12 H 3.103581 0.000000 13 H 1.809794 2.489378 0.000000 14 H 2.915895 3.104837 2.558071 0.000000 15 H 3.166740 4.797399 4.386653 3.094389 0.000000 16 H 2.068715 3.828237 3.689575 3.697570 2.198523 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 1.252669 0.720475 -0.292950 2 6 0 0.422101 1.426712 0.515565 3 6 0 -1.498161 0.677662 -0.253537 4 6 0 -1.497335 -0.679200 -0.252956 5 6 0 0.423924 -1.426525 0.515333 6 6 0 1.253408 -0.719010 -0.293292 7 1 0 1.824542 1.215149 -1.078151 8 1 0 0.309595 2.498829 0.422618 9 1 0 -1.280778 1.249520 -1.147182 10 1 0 -1.956994 -1.254217 0.540721 11 1 0 0.033562 -1.034508 1.448734 12 1 0 1.824969 -1.212554 -1.079383 13 1 0 0.311839 -2.498545 0.421839 14 1 0 -1.278908 -1.251526 -1.146024 15 1 0 -1.958643 1.252962 0.539426 16 1 0 0.031177 1.034206 1.448418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3408628 3.7758566 2.4050488 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.367202146166 1.361500570903 -0.553595024143 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.797654903417 2.696095578385 0.974276900187 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.831113119943 1.280594878071 -0.479115248067 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.829553703140 -1.283502700662 -0.478017317184 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.801100894328 -2.695740940766 0.973838483724 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.368597295781 -1.358731850253 -0.554241310480 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.447884666834 2.296298028222 -2.037409873411 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.585049461356 4.722102901543 0.798632525314 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.420319745959 2.361250250645 -2.167859558090 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.698182360382 -2.370126235912 1.021814850786 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.063422962205 -1.954936827985 2.737710745886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.448691884244 -2.291395773046 -2.039738016006 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.589290854315 -4.721565338289 0.797160428656 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.416785530364 -2.365041731960 -2.165671255228 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.701298956819 2.367755437438 1.019367655444 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.058916264906 1.954366075271 2.737113592428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 34 symmetry adapted cartesian basis functions of A symmetry. There are 34 symmetry adapted basis functions of A symmetry. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 143.6608828699 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108683325020 A.U. after 15 cycles NFock= 14 Conv=0.65D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.60D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.05D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.45D-04 Max=4.47D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.10D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.29D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.12D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.83D-07 Max=3.63D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.57D-08 Max=8.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.57D-08 Max=1.31D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.23D-09 Max=9.72D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05885 -0.95764 -0.93322 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66020 -0.62068 -0.58881 -0.53650 -0.51501 Alpha occ. eigenvalues -- -0.50736 -0.46091 -0.45557 -0.43929 -0.42894 Alpha occ. eigenvalues -- -0.33491 -0.33319 Alpha virt. eigenvalues -- 0.01648 0.03777 0.09276 0.17700 0.19508 Alpha virt. eigenvalues -- 0.20993 0.21519 0.21691 0.21982 0.22192 Alpha virt. eigenvalues -- 0.22881 0.23614 0.23710 0.23880 0.24631 Alpha virt. eigenvalues -- 0.24634 0.24904 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05885 -0.95764 -0.93322 -0.80524 -0.75246 1 1 C 1S 0.41801 -0.29507 -0.30010 -0.27888 0.17474 2 1PX -0.08833 -0.01049 0.08350 -0.14817 0.01917 3 1PY -0.05856 0.05766 -0.20739 0.20412 0.11128 4 1PZ 0.06345 -0.01672 -0.07027 0.18319 0.00653 5 2 C 1S 0.35200 -0.10703 -0.47066 0.36168 0.03028 6 1PX 0.04040 -0.10917 -0.05877 -0.07016 0.15502 7 1PY -0.09982 0.04228 -0.00294 0.08633 -0.02565 8 1PZ -0.06136 0.04140 0.06582 0.12254 -0.06082 9 3 C 1S 0.27644 0.51242 -0.10387 -0.11762 -0.40872 10 1PX 0.04409 -0.03587 -0.02878 0.04635 0.02471 11 1PY -0.06534 -0.15240 -0.07635 0.07861 -0.28798 12 1PZ 0.01244 -0.00236 -0.00918 0.05736 -0.00124 13 4 C 1S 0.27647 0.51241 0.10373 -0.11737 0.40886 14 1PX 0.04403 -0.03603 0.02891 0.04645 -0.02434 15 1PY 0.06537 0.15237 -0.07641 -0.07869 -0.28790 16 1PZ 0.01236 -0.00248 0.00915 0.05738 0.00143 17 5 C 1S 0.35195 -0.10691 0.47072 0.36166 -0.03055 18 1PX 0.04025 -0.10904 0.05875 -0.07010 -0.15496 19 1PY 0.09988 -0.04243 -0.00282 -0.08645 -0.02584 20 1PZ -0.06136 0.04136 -0.06587 0.12253 0.06075 21 6 C 1S 0.41798 -0.29495 0.30020 -0.27899 -0.17466 22 1PX -0.08837 -0.01046 -0.08326 -0.14790 -0.01917 23 1PY 0.05846 -0.05775 -0.20746 -0.20429 0.11134 24 1PZ 0.06348 -0.01673 0.07022 0.18316 -0.00660 25 7 H 1S 0.13867 -0.11951 -0.13651 -0.19355 0.11252 26 8 H 1S 0.12130 -0.02395 -0.22146 0.21512 -0.01334 27 9 H 1S 0.11930 0.19368 -0.07564 -0.05142 -0.27523 28 10 H 1S 0.11418 0.20701 0.07252 -0.00936 0.29290 29 11 H 1S 0.16357 -0.01006 0.17161 0.23431 0.04843 30 12 H 1S 0.13868 -0.11945 0.13654 -0.19365 -0.11240 31 13 H 1S 0.12130 -0.02385 0.22149 0.21514 0.01328 32 14 H 1S 0.11937 0.19366 0.07569 -0.05120 0.27528 33 15 H 1S 0.11417 0.20702 -0.07261 -0.00952 -0.29294 34 16 H 1S 0.16361 -0.01002 -0.17161 0.23433 -0.04868 6 7 8 9 10 O O O O O Eigenvalues -- -0.66020 -0.62068 -0.58881 -0.53650 -0.51501 1 1 C 1S -0.27849 -0.00404 0.02428 -0.01664 -0.01506 2 1PX -0.07030 0.12468 0.19526 0.16140 0.14171 3 1PY -0.15745 0.30446 -0.03822 -0.28242 0.01073 4 1PZ 0.12065 -0.22962 -0.14302 -0.18543 -0.05986 5 2 C 1S 0.24296 0.06154 -0.00820 -0.00403 0.03411 6 1PX -0.15753 0.02599 -0.08319 -0.25639 -0.01408 7 1PY 0.12075 0.35137 0.10166 0.04788 0.06117 8 1PZ 0.25216 -0.15373 0.14849 0.28942 0.16314 9 3 C 1S -0.14544 0.01529 -0.00418 -0.02408 0.01200 10 1PX 0.02391 -0.00358 -0.19020 0.12414 0.09026 11 1PY -0.09901 0.07493 0.04414 0.21033 -0.56051 12 1PZ 0.04263 -0.13498 0.43491 -0.21029 -0.04485 13 4 C 1S 0.14537 0.01527 -0.00417 -0.02408 0.01196 14 1PX -0.02373 -0.00345 -0.19018 0.12444 0.08952 15 1PY -0.09892 -0.07505 -0.04400 -0.21038 0.56061 16 1PZ -0.04226 -0.13502 0.43502 -0.21021 -0.04526 17 5 C 1S -0.24303 0.06142 -0.00803 -0.00413 0.03431 18 1PX 0.15715 0.02623 -0.08294 -0.25627 -0.01364 19 1PY 0.12116 -0.35129 -0.10179 -0.04860 -0.06038 20 1PZ -0.25210 -0.15412 0.14860 0.28940 0.16332 21 6 C 1S 0.27849 -0.00388 0.02422 -0.01674 -0.01498 22 1PX 0.07029 0.12493 0.19509 0.16111 0.14133 23 1PY -0.15716 -0.30430 0.03852 0.28272 -0.01052 24 1PZ -0.12085 -0.22996 -0.14293 -0.18550 -0.05937 25 7 H 1S -0.25543 0.23894 0.14028 0.06034 0.08406 26 8 H 1S 0.19257 0.26353 0.06231 0.04083 0.04749 27 9 H 1S -0.12330 0.11298 -0.24441 0.20116 -0.17475 28 10 H 1S 0.07814 -0.02792 0.28164 -0.06066 -0.26125 29 11 H 1S -0.24332 -0.15228 0.10059 0.23165 0.10885 30 12 H 1S 0.25540 0.23912 0.14012 0.06040 0.08364 31 13 H 1S -0.19273 0.26348 0.06237 0.04111 0.04689 32 14 H 1S 0.12307 0.11307 -0.24446 0.20124 -0.17484 33 15 H 1S -0.07813 -0.02781 0.28155 -0.06057 -0.26133 34 16 H 1S 0.24346 -0.15206 0.10052 0.23186 0.10852 11 12 13 14 15 O O O O O Eigenvalues -- -0.50736 -0.46091 -0.45557 -0.43929 -0.42894 1 1 C 1S -0.05625 -0.07492 0.02260 -0.05022 0.02051 2 1PX 0.15842 -0.24371 0.32274 -0.00742 0.11351 3 1PY 0.01108 -0.01955 0.12703 0.41681 -0.00912 4 1PZ -0.22377 0.21294 0.28171 -0.16899 -0.12705 5 2 C 1S -0.05121 0.04329 -0.00045 -0.00691 -0.00163 6 1PX -0.08064 0.12518 0.30488 -0.04670 -0.11012 7 1PY 0.48548 0.05905 -0.02055 -0.32484 -0.07170 8 1PZ -0.08411 -0.30990 0.24086 0.05813 0.20226 9 3 C 1S -0.01511 0.00443 0.01985 -0.00592 -0.00383 10 1PX -0.00456 0.09538 -0.30329 0.14670 0.16973 11 1PY -0.00091 0.00495 0.05597 0.06615 -0.00330 12 1PZ -0.03466 -0.24388 -0.18658 0.03282 -0.39446 13 4 C 1S 0.01519 -0.00442 0.01995 -0.00591 0.00379 14 1PX 0.00403 -0.09535 -0.30340 0.14677 -0.16926 15 1PY -0.00229 0.00508 -0.05657 -0.06595 -0.00325 16 1PZ 0.03412 0.24383 -0.18615 0.03282 0.39459 17 5 C 1S 0.05113 -0.04323 -0.00067 -0.00688 0.00166 18 1PX 0.08073 -0.12517 0.30483 -0.04675 0.10979 19 1PY 0.48562 0.05884 0.01972 0.32458 -0.07163 20 1PZ 0.08460 0.31013 0.24027 0.05826 -0.20268 21 6 C 1S 0.05628 0.07484 0.02260 -0.05033 -0.02049 22 1PX -0.15783 0.24337 0.32327 -0.00717 -0.11369 23 1PY 0.01063 -0.01931 -0.12695 -0.41670 -0.00915 24 1PZ 0.22435 -0.21349 0.28096 -0.16912 0.12696 25 7 H 1S 0.15203 -0.27867 0.03509 0.22912 0.14138 26 8 H 1S 0.34094 0.08225 -0.05833 -0.27213 -0.06375 27 9 H 1S 0.02096 0.18370 0.08812 0.02643 0.29150 28 10 H 1S 0.02391 0.18064 0.02467 -0.00167 0.30078 29 11 H 1S 0.16645 0.22962 0.07332 0.17292 -0.16837 30 12 H 1S -0.15201 0.27878 0.03537 0.22897 -0.14145 31 13 H 1S -0.34110 -0.08225 -0.05774 -0.27196 0.06388 32 14 H 1S -0.02019 -0.18369 0.08782 0.02648 -0.29146 33 15 H 1S -0.02342 -0.18067 0.02434 -0.00167 -0.30083 34 16 H 1S -0.16631 -0.22944 0.07374 0.17301 0.16821 16 17 18 19 20 O O V V V Eigenvalues -- -0.33491 -0.33319 0.01648 0.03777 0.09276 1 1 C 1S 0.00571 -0.00032 -0.00561 -0.01568 0.05099 2 1PX 0.29876 -0.26515 -0.28480 -0.30657 0.32967 3 1PY 0.00751 -0.03437 -0.04758 -0.00250 -0.00009 4 1PZ 0.24817 -0.27017 -0.24012 -0.24341 0.29615 5 2 C 1S -0.05054 0.04396 -0.05600 0.01355 0.03515 6 1PX 0.09720 -0.46334 0.47199 0.07865 -0.34317 7 1PY 0.06125 -0.13761 0.11991 0.00722 -0.08217 8 1PZ -0.00408 -0.28381 0.30040 0.05876 -0.19316 9 3 C 1S 0.06281 -0.03901 0.02802 -0.04770 -0.04230 10 1PX 0.52216 0.14533 0.14040 -0.53105 -0.33877 11 1PY 0.08400 -0.03136 0.02762 -0.05026 -0.03693 12 1PZ 0.20037 0.08582 0.05991 -0.21094 -0.13999 13 4 C 1S 0.06276 0.03902 0.02805 0.04763 0.04223 14 1PX 0.52222 -0.14562 0.14038 0.53115 0.33878 15 1PY -0.08316 -0.03172 -0.02737 -0.04935 -0.03636 16 1PZ 0.20040 -0.08604 0.05987 0.21103 0.14000 17 5 C 1S -0.05059 -0.04388 -0.05593 -0.01354 -0.03517 18 1PX 0.09736 0.46366 0.47243 -0.07855 0.34322 19 1PY -0.06125 -0.13746 -0.11980 0.00722 -0.08212 20 1PZ -0.00386 0.28339 0.29998 -0.05864 0.19285 21 6 C 1S 0.00581 0.00040 -0.00576 0.01573 -0.05105 22 1PX 0.29918 0.26527 -0.28517 0.30669 -0.32986 23 1PY -0.00739 -0.03421 0.04739 -0.00237 -0.00020 24 1PZ 0.24797 0.26999 -0.23998 0.24310 -0.29579 25 7 H 1S -0.01429 0.04228 -0.02510 0.00775 -0.00427 26 8 H 1S 0.01802 -0.03229 0.00607 0.00012 0.01823 27 9 H 1S 0.02838 -0.06537 0.03273 0.02624 -0.00179 28 10 H 1S 0.01683 0.03238 0.03887 -0.03504 0.00342 29 11 H 1S -0.08839 -0.01460 0.01358 -0.05812 0.01313 30 12 H 1S -0.01416 -0.04243 -0.02515 -0.00788 0.00443 31 13 H 1S 0.01799 0.03227 0.00599 -0.00013 -0.01826 32 14 H 1S 0.02847 0.06545 0.03279 -0.02618 0.00185 33 15 H 1S 0.01683 -0.03239 0.03888 0.03506 -0.00340 34 16 H 1S -0.08850 0.01463 0.01355 0.05814 -0.01312 21 22 23 24 25 V V V V V Eigenvalues -- 0.17700 0.19508 0.20993 0.21519 0.21691 1 1 C 1S -0.20726 0.02236 0.03513 -0.02389 0.24479 2 1PX -0.02211 -0.27156 -0.01026 -0.02549 -0.10810 3 1PY 0.58160 0.03115 0.02387 -0.01457 0.14634 4 1PZ 0.02662 0.29541 0.01172 0.01413 0.11068 5 2 C 1S -0.01448 -0.10248 -0.02861 0.04833 -0.13809 6 1PX -0.09028 -0.20192 -0.01295 -0.01264 -0.12029 7 1PY 0.19048 0.03373 0.05251 -0.00252 0.42770 8 1PZ -0.00217 0.30652 -0.01225 0.03888 -0.01431 9 3 C 1S -0.00524 0.00798 -0.02495 -0.11626 -0.01816 10 1PX 0.00043 0.00550 0.16624 -0.06217 -0.00850 11 1PY 0.00729 0.00580 -0.02109 0.60590 -0.01686 12 1PZ -0.00081 -0.00454 -0.39830 -0.01263 0.05497 13 4 C 1S 0.00523 0.00799 -0.02472 0.11607 -0.01811 14 1PX -0.00042 0.00550 0.16626 0.06114 -0.00854 15 1PY 0.00730 -0.00588 0.02188 0.60611 0.01681 16 1PZ 0.00082 -0.00453 -0.39810 0.01274 0.05489 17 5 C 1S 0.01444 -0.10266 -0.02868 -0.04854 -0.13841 18 1PX 0.09014 -0.20207 -0.01293 0.01258 -0.12052 19 1PY 0.19035 -0.03423 -0.05254 -0.00252 -0.42741 20 1PZ 0.00234 0.30707 -0.01233 -0.03895 -0.01372 21 6 C 1S 0.20732 0.02282 0.03518 0.02387 0.24468 22 1PX 0.02135 -0.27141 -0.01020 0.02539 -0.10842 23 1PY 0.58162 -0.03189 -0.02392 -0.01452 -0.14717 24 1PZ -0.02619 0.29586 0.01169 -0.01400 0.11115 25 7 H 1S -0.08378 0.35030 -0.02111 0.05125 -0.11317 26 8 H 1S -0.24210 0.06720 -0.03231 -0.02888 -0.31726 27 9 H 1S -0.00004 -0.01418 -0.36603 -0.21915 0.07442 28 10 H 1S 0.00406 0.00216 0.41218 0.23022 -0.03667 29 11 H 1S -0.08536 -0.25175 0.04085 0.06994 0.23233 30 12 H 1S 0.08390 0.35005 -0.02119 -0.05109 -0.11277 31 13 H 1S 0.24193 0.06715 -0.03224 0.02900 -0.31666 32 14 H 1S 0.00007 -0.01421 -0.36555 0.21996 0.07429 33 15 H 1S -0.00406 0.00222 0.41199 -0.23068 -0.03662 34 16 H 1S 0.08532 -0.25145 0.04077 -0.06976 0.23300 26 27 28 29 30 V V V V V Eigenvalues -- 0.21982 0.22192 0.22881 0.23614 0.23710 1 1 C 1S -0.32865 -0.35214 -0.02063 0.09622 -0.05879 2 1PX 0.24216 -0.11763 0.07654 -0.07519 -0.03215 3 1PY -0.09364 0.03452 -0.04213 -0.25863 0.02306 4 1PZ -0.19568 0.16548 -0.10021 0.11110 0.05180 5 2 C 1S 0.19682 0.14704 0.41693 0.19858 -0.06223 6 1PX 0.25153 -0.01739 -0.05271 -0.04028 0.00321 7 1PY -0.08018 -0.15062 0.10775 0.36707 -0.05406 8 1PZ -0.34884 0.11349 0.13241 -0.02023 -0.01838 9 3 C 1S -0.00432 0.07248 0.08795 -0.04865 -0.50443 10 1PX -0.01658 -0.01515 -0.00934 0.01410 0.09613 11 1PY 0.01908 -0.09765 0.06190 -0.02727 0.13441 12 1PZ 0.00189 0.01588 -0.01664 -0.02102 -0.07794 13 4 C 1S 0.00434 -0.07261 0.08816 0.04853 0.50453 14 1PX 0.01656 0.01527 -0.00921 -0.01402 -0.09627 15 1PY 0.01908 -0.09755 -0.06171 -0.02717 0.13431 16 1PZ -0.00199 -0.01569 -0.01663 0.02103 0.07793 17 5 C 1S -0.19638 -0.14813 0.41675 -0.19868 0.06195 18 1PX -0.25088 0.01750 -0.05242 0.04037 -0.00315 19 1PY -0.07971 -0.15098 -0.10782 0.36743 -0.05405 20 1PZ 0.34894 -0.11415 0.13210 0.02011 0.01822 21 6 C 1S 0.32847 0.35234 -0.01996 -0.09675 0.05886 22 1PX -0.24143 0.11713 0.07700 0.07535 0.03206 23 1PY -0.09391 0.03460 0.04208 -0.25813 0.02306 24 1PZ 0.19500 -0.16521 -0.10103 -0.11120 -0.05177 25 7 H 1S 0.04258 0.42033 -0.06026 0.13829 0.07421 26 8 H 1S -0.09022 0.04049 -0.36882 -0.44756 0.06951 27 9 H 1S -0.00486 0.00884 -0.09551 0.03313 0.21794 28 10 H 1S 0.01193 0.01305 -0.06106 -0.06928 -0.37210 29 11 H 1S -0.21446 0.28714 -0.33390 0.01910 -0.03247 30 12 H 1S -0.04321 -0.42019 -0.06160 -0.13774 -0.07425 31 13 H 1S 0.09071 -0.04017 -0.36874 0.44797 -0.06930 32 14 H 1S 0.00477 -0.00862 -0.09558 -0.03304 -0.21798 33 15 H 1S -0.01189 -0.01302 -0.06105 0.06943 0.37192 34 16 H 1S 0.21407 -0.28585 -0.33442 -0.01893 0.03277 31 32 33 34 V V V V Eigenvalues -- 0.23880 0.24631 0.24634 0.24904 1 1 C 1S -0.30691 0.01036 0.00486 -0.03695 2 1PX -0.05338 -0.00329 0.03481 -0.19325 3 1PY -0.24583 -0.00834 0.00755 -0.04748 4 1PZ 0.11556 0.00784 -0.02610 0.25958 5 2 C 1S 0.10492 0.00165 0.08876 -0.32314 6 1PX 0.14509 -0.00863 -0.03510 0.03681 7 1PY 0.13523 0.00909 -0.02022 0.10636 8 1PZ -0.24008 0.00366 0.04856 -0.16174 9 3 C 1S -0.03565 -0.15463 -0.34717 0.07813 10 1PX 0.00103 -0.16373 0.05206 0.00347 11 1PY -0.02624 -0.01070 -0.28292 0.01508 12 1PZ 0.00010 0.45237 -0.01105 0.00489 13 4 C 1S -0.03559 0.07560 -0.37248 -0.07748 14 1PX 0.00098 0.17115 0.01475 -0.00358 15 1PY 0.02621 0.05075 0.27841 0.01454 16 1PZ 0.00004 -0.44420 0.08708 -0.00499 17 5 C 1S 0.10489 0.01767 0.08771 0.32270 18 1PX 0.14467 0.00081 -0.03616 -0.03653 19 1PY -0.13541 0.01334 0.01784 0.10622 20 1PZ -0.23997 0.00697 0.04851 0.16145 21 6 C 1S -0.30674 -0.00905 0.00714 0.03683 22 1PX -0.05388 0.01081 0.03372 0.19304 23 1PY 0.24581 -0.00977 -0.00555 -0.04704 24 1PZ 0.11635 -0.01340 -0.02441 -0.25961 25 7 H 1S 0.38200 -0.00079 -0.03678 0.26112 26 8 H 1S -0.19779 -0.01349 -0.04621 0.10282 27 9 H 1S 0.03205 0.46125 0.32854 -0.06073 28 10 H 1S 0.03426 0.30901 0.30502 0.07218 29 11 H 1S 0.17808 -0.02465 -0.11498 -0.39309 30 12 H 1S 0.38246 -0.00727 -0.03672 -0.26092 31 13 H 1S -0.19812 0.00323 -0.04840 -0.10263 32 14 H 1S 0.03197 -0.37913 0.42077 0.06006 33 15 H 1S 0.03430 -0.23529 0.36485 -0.07282 34 16 H 1S 0.17828 -0.00080 -0.11689 0.39375 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10219 2 1PX 0.05183 1.00621 3 1PY 0.02428 0.02278 0.98865 4 1PZ -0.03835 -0.01116 -0.02537 1.04522 5 2 C 1S 0.31094 -0.34960 0.24819 0.27244 1.12341 6 1PX 0.32491 0.31117 0.29639 0.66752 -0.03583 7 1PY -0.26626 0.34271 -0.06613 -0.13970 0.03022 8 1PZ -0.28200 0.57917 -0.18752 0.10944 0.03648 9 3 C 1S -0.00195 0.02382 0.00339 0.02574 -0.00262 10 1PX -0.00068 -0.00992 -0.00013 -0.00717 0.08672 11 1PY -0.00069 0.02505 0.00497 0.02192 0.00669 12 1PZ 0.00644 0.00050 0.00721 0.00391 0.02564 13 4 C 1S -0.00472 0.02315 0.00330 0.01612 -0.00404 14 1PX -0.01203 0.17742 0.01380 0.13075 -0.03557 15 1PY 0.00005 -0.01858 -0.00352 -0.01427 0.00160 16 1PZ -0.00465 0.07020 0.00684 0.05044 -0.01524 17 5 C 1S -0.00311 -0.00457 0.00880 -0.01411 -0.02834 18 1PX -0.00169 0.00655 0.02527 -0.01293 0.03020 19 1PY -0.01544 -0.01664 0.01930 -0.00139 -0.02327 20 1PZ -0.00848 -0.00900 0.00056 -0.00731 0.01031 21 6 C 1S 0.27275 0.01344 -0.48048 0.03059 -0.00311 22 1PX 0.01295 0.28695 -0.01843 0.16641 -0.00457 23 1PY 0.48047 0.01925 -0.66097 0.02581 -0.00879 24 1PZ 0.03082 0.16628 -0.02616 0.22805 -0.01409 25 7 H 1S 0.56712 0.41485 0.36404 -0.58285 -0.01145 26 8 H 1S -0.01371 0.01517 -0.00093 -0.00310 0.55324 27 9 H 1S 0.00157 0.02378 0.00372 0.01636 0.00808 28 10 H 1S 0.00165 -0.00334 -0.00181 -0.00222 0.00472 29 11 H 1S -0.01852 -0.02418 0.02287 -0.02008 0.00370 30 12 H 1S -0.02071 -0.00716 0.02230 -0.00955 0.03891 31 13 H 1S 0.05086 0.00345 -0.07273 0.01013 0.01150 32 14 H 1S 0.00152 -0.00039 0.00105 0.00103 0.00469 33 15 H 1S 0.00593 0.03065 0.00559 0.02770 -0.00038 34 16 H 1S 0.00242 0.02577 -0.00704 -0.00350 0.55329 6 7 8 9 10 6 1PX 0.99571 7 1PY 0.00953 1.09446 8 1PZ -0.02785 -0.04695 1.06829 9 3 C 1S -0.06282 -0.02879 -0.04484 1.11792 10 1PX -0.27090 -0.09380 -0.15132 -0.00664 1.02468 11 1PY -0.05221 -0.00793 -0.03384 0.06214 -0.00451 12 1PZ -0.11555 -0.03303 -0.07191 -0.00464 -0.03880 13 4 C 1S -0.00643 0.00408 -0.01103 0.31467 0.05894 14 1PX 0.01708 0.01139 -0.01713 0.05843 0.78065 15 1PY 0.01671 0.00689 0.01122 0.50317 -0.04199 16 1PZ 0.00660 0.00469 -0.00958 0.02351 0.26619 17 5 C 1S 0.03010 0.02327 0.01030 -0.00403 -0.03556 18 1PX -0.20964 -0.05842 -0.12494 -0.00642 0.01710 19 1PY 0.05827 0.01993 0.03549 -0.00409 -0.01139 20 1PZ -0.12457 -0.03546 -0.11664 -0.01098 -0.01709 21 6 C 1S -0.00167 0.01545 -0.00846 -0.00471 -0.01198 22 1PX 0.00658 0.01666 -0.00896 0.02317 0.17749 23 1PY -0.02524 0.01931 -0.00056 -0.00329 -0.01370 24 1PZ -0.01299 0.00139 -0.00733 0.01610 0.13059 25 7 H 1S -0.01575 0.00537 0.01972 0.00109 0.01590 26 8 H 1S -0.06994 0.80716 -0.09363 -0.00387 0.00268 27 9 H 1S -0.01895 -0.00302 -0.01483 0.55534 0.18602 28 10 H 1S -0.02325 -0.00898 -0.01512 -0.00714 -0.01289 29 11 H 1S 0.00016 -0.01565 0.00280 -0.00431 -0.04742 30 12 H 1S 0.05110 -0.02669 -0.02016 0.00264 0.00187 31 13 H 1S -0.01132 -0.00779 -0.00088 0.00764 -0.00339 32 14 H 1S -0.02208 -0.00836 -0.01319 -0.00557 -0.01294 33 15 H 1S -0.02910 -0.00029 -0.01668 0.55528 -0.33228 34 16 H 1S -0.30530 -0.32469 0.67514 0.00596 0.02871 11 12 13 14 15 11 1PY 1.02760 12 1PZ -0.00625 1.11727 13 4 C 1S -0.50304 0.02391 1.11792 14 1PX 0.04401 0.26614 -0.00662 1.02467 15 1PY -0.62934 -0.01600 -0.06218 0.00448 1.02764 16 1PZ 0.01711 0.21501 -0.00461 -0.03875 0.00627 17 5 C 1S -0.00168 -0.01522 -0.00264 0.08670 -0.00655 18 1PX -0.01669 0.00657 -0.06285 -0.27117 0.05183 19 1PY 0.00687 -0.00468 0.02878 0.09371 -0.00779 20 1PZ -0.01123 -0.00958 -0.04475 -0.15110 0.03354 21 6 C 1S -0.00006 -0.00463 -0.00195 -0.00066 0.00069 22 1PX 0.01891 0.07023 0.02386 -0.00989 -0.02513 23 1PY -0.00354 -0.00680 -0.00338 0.00012 0.00495 24 1PZ 0.01449 0.05038 0.02574 -0.00715 -0.02194 25 7 H 1S -0.00094 0.00418 0.00264 0.00189 0.00049 26 8 H 1S 0.00070 0.00208 0.00765 -0.00338 0.01040 27 9 H 1S 0.40974 -0.67633 -0.00557 -0.01297 -0.01302 28 10 H 1S 0.01639 -0.01722 0.55528 -0.33169 -0.41136 29 11 H 1S -0.00568 -0.01624 0.00595 0.02869 0.00124 30 12 H 1S -0.00048 0.00079 0.00108 0.01594 0.00096 31 13 H 1S -0.01040 -0.00129 -0.00389 0.00268 -0.00071 32 14 H 1S 0.01301 0.00503 0.55537 0.18661 -0.41010 33 15 H 1S 0.41153 0.61655 -0.00715 -0.01289 -0.01644 34 16 H 1S -0.00121 0.01789 -0.00430 -0.04744 0.00560 16 17 18 19 20 16 1PZ 1.11728 17 5 C 1S 0.02566 1.12343 18 1PX -0.11564 -0.03579 0.99564 19 1PY 0.03296 -0.03029 -0.00958 1.09438 20 1PZ -0.07182 0.03647 -0.02786 0.04693 1.06839 21 6 C 1S 0.00646 0.31090 0.32463 0.26663 -0.28200 22 1PX 0.00048 -0.34919 0.31255 -0.34277 0.57869 23 1PY -0.00721 -0.24867 -0.29636 -0.06687 0.18817 24 1PZ 0.00387 0.27249 0.66704 0.14023 0.10873 25 7 H 1S 0.00079 0.03893 0.05096 0.02677 -0.02027 26 8 H 1S -0.00128 0.01150 -0.01136 0.00779 -0.00089 27 9 H 1S 0.00503 0.00467 -0.02207 0.00833 -0.01316 28 10 H 1S 0.61698 -0.00037 -0.02911 0.00029 -0.01664 29 11 H 1S 0.01783 0.55323 -0.30497 0.32421 0.67556 30 12 H 1S 0.00420 -0.01144 -0.01576 -0.00539 0.01971 31 13 H 1S 0.00211 0.55334 -0.06954 -0.80708 -0.09401 32 14 H 1S -0.67590 0.00810 -0.01905 0.00301 -0.01492 33 15 H 1S -0.01723 0.00472 -0.02329 0.00898 -0.01509 34 16 H 1S -0.01623 0.00370 0.00013 0.01564 0.00279 21 22 23 24 25 21 6 C 1S 1.10220 22 1PX 0.05187 1.00626 23 1PY -0.02421 -0.02273 0.98859 24 1PZ -0.03834 -0.01116 0.02537 1.04526 25 7 H 1S -0.02072 -0.00710 -0.02232 -0.00951 0.86295 26 8 H 1S 0.05088 0.00338 0.07274 0.01017 -0.02075 27 9 H 1S 0.00152 -0.00041 -0.00105 0.00101 0.00709 28 10 H 1S 0.00594 0.03067 -0.00558 0.02767 0.00130 29 11 H 1S 0.00243 0.02575 0.00706 -0.00348 0.00782 30 12 H 1S 0.56712 0.41471 -0.36327 -0.58343 -0.01351 31 13 H 1S -0.01371 0.01518 0.00097 -0.00313 -0.01298 32 14 H 1S 0.00159 0.02382 -0.00372 0.01636 0.00224 33 15 H 1S 0.00166 -0.00333 0.00181 -0.00221 0.00037 34 16 H 1S -0.01852 -0.02416 -0.02287 -0.02008 0.08343 26 27 28 29 30 26 8 H 1S 0.86203 27 9 H 1S 0.00775 0.85453 28 10 H 1S -0.00125 0.08355 0.86157 29 11 H 1S -0.00068 0.00212 0.01297 0.84731 30 12 H 1S -0.01297 0.00224 0.00038 0.08342 0.86295 31 13 H 1S 0.00396 -0.00154 0.00767 -0.00584 -0.02073 32 14 H 1S -0.00154 -0.02577 -0.01042 -0.00237 0.00710 33 15 H 1S 0.00767 -0.01038 -0.02604 0.00510 0.00131 34 16 H 1S -0.00582 -0.00236 0.00512 0.04751 0.00782 31 32 33 34 31 13 H 1S 0.86202 32 14 H 1S 0.00779 0.85450 33 15 H 1S -0.00125 0.08355 0.86158 34 16 H 1S -0.00068 0.00212 0.01298 0.84730 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10219 2 1PX 0.00000 1.00621 3 1PY 0.00000 0.00000 0.98865 4 1PZ 0.00000 0.00000 0.00000 1.04522 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12341 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.99571 7 1PY 0.00000 1.09446 8 1PZ 0.00000 0.00000 1.06829 9 3 C 1S 0.00000 0.00000 0.00000 1.11792 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02468 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02760 12 1PZ 0.00000 1.11727 13 4 C 1S 0.00000 0.00000 1.11792 14 1PX 0.00000 0.00000 0.00000 1.02467 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02764 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11728 17 5 C 1S 0.00000 1.12343 18 1PX 0.00000 0.00000 0.99564 19 1PY 0.00000 0.00000 0.00000 1.09438 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06839 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10220 22 1PX 0.00000 1.00626 23 1PY 0.00000 0.00000 0.98859 24 1PZ 0.00000 0.00000 0.00000 1.04526 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86295 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86203 27 9 H 1S 0.00000 0.85453 28 10 H 1S 0.00000 0.00000 0.86157 29 11 H 1S 0.00000 0.00000 0.00000 0.84731 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86295 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86202 32 14 H 1S 0.00000 0.85450 33 15 H 1S 0.00000 0.00000 0.86158 34 16 H 1S 0.00000 0.00000 0.00000 0.84730 Gross orbital populations: 1 1 1 C 1S 1.10219 2 1PX 1.00621 3 1PY 0.98865 4 1PZ 1.04522 5 2 C 1S 1.12341 6 1PX 0.99571 7 1PY 1.09446 8 1PZ 1.06829 9 3 C 1S 1.11792 10 1PX 1.02468 11 1PY 1.02760 12 1PZ 1.11727 13 4 C 1S 1.11792 14 1PX 1.02467 15 1PY 1.02764 16 1PZ 1.11728 17 5 C 1S 1.12343 18 1PX 0.99564 19 1PY 1.09438 20 1PZ 1.06839 21 6 C 1S 1.10220 22 1PX 1.00626 23 1PY 0.98859 24 1PZ 1.04526 25 7 H 1S 0.86295 26 8 H 1S 0.86203 27 9 H 1S 0.85453 28 10 H 1S 0.86157 29 11 H 1S 0.84731 30 12 H 1S 0.86295 31 13 H 1S 0.86202 32 14 H 1S 0.85450 33 15 H 1S 0.86158 34 16 H 1S 0.84730 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.142269 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281877 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.287468 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.287515 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.281837 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142302 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862946 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862030 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.854531 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861571 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.847307 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862951 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.862018 0.000000 0.000000 0.000000 14 H 0.000000 0.854502 0.000000 0.000000 15 H 0.000000 0.000000 0.861581 0.000000 16 H 0.000000 0.000000 0.000000 0.847295 Mulliken charges: 1 1 C -0.142269 2 C -0.281877 3 C -0.287468 4 C -0.287515 5 C -0.281837 6 C -0.142302 7 H 0.137054 8 H 0.137970 9 H 0.145469 10 H 0.138429 11 H 0.152693 12 H 0.137049 13 H 0.137982 14 H 0.145498 15 H 0.138419 16 H 0.152705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 2 C 0.008798 3 C -0.003580 4 C -0.003589 5 C 0.008837 6 C -0.005252 APT charges: 1 1 C -0.142269 2 C -0.281877 3 C -0.287468 4 C -0.287515 5 C -0.281837 6 C -0.142302 7 H 0.137054 8 H 0.137970 9 H 0.145469 10 H 0.138429 11 H 0.152693 12 H 0.137049 13 H 0.137982 14 H 0.145498 15 H 0.138419 16 H 0.152705 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.005215 2 C 0.008798 3 C -0.003580 4 C -0.003589 5 C 0.008837 6 C -0.005252 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3241 Y= 0.0002 Z= 0.1341 Tot= 0.3507 N-N= 1.436608828699D+02 E-N=-2.453017267190D+02 KE=-2.102510979493D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058853 -1.073981 2 O -0.957639 -0.974476 3 O -0.933215 -0.943644 4 O -0.805243 -0.816574 5 O -0.752462 -0.778539 6 O -0.660205 -0.681544 7 O -0.620676 -0.612358 8 O -0.588809 -0.586267 9 O -0.536503 -0.502137 10 O -0.515015 -0.490721 11 O -0.507356 -0.505122 12 O -0.460910 -0.479790 13 O -0.455569 -0.447684 14 O -0.439289 -0.447029 15 O -0.428935 -0.459579 16 O -0.334909 -0.355340 17 O -0.333192 -0.357769 18 V 0.016482 -0.262434 19 V 0.037773 -0.252362 20 V 0.092762 -0.219693 21 V 0.176997 -0.175530 22 V 0.195076 -0.200724 23 V 0.209935 -0.237622 24 V 0.215193 -0.160446 25 V 0.216905 -0.197607 26 V 0.219817 -0.165889 27 V 0.221917 -0.242238 28 V 0.228814 -0.244888 29 V 0.236135 -0.196201 30 V 0.237099 -0.235539 31 V 0.238802 -0.203473 32 V 0.246312 -0.200667 33 V 0.246338 -0.226928 34 V 0.249037 -0.209100 Total kinetic energy from orbitals=-2.102510979493D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.117 -0.009 56.993 -12.439 -0.011 25.936 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 0.000039397 -0.000147709 0.000035106 2 6 0.017557827 0.006965790 0.007046882 3 6 -0.017562792 -0.006739701 -0.007027691 4 6 -0.017557947 0.006731133 -0.006996603 5 6 0.017602646 -0.006818632 0.007037727 6 6 -0.000036215 0.000106590 0.000036712 7 1 -0.000007891 0.000024008 -0.000025588 8 1 -0.000009132 -0.000018486 -0.000003919 9 1 -0.000004899 -0.000014766 -0.000020547 10 1 0.000008188 -0.000014461 -0.000014954 11 1 -0.000012229 0.000004252 -0.000024348 12 1 0.000014558 -0.000045262 -0.000020519 13 1 0.000015557 -0.000013363 0.000000386 14 1 -0.000049806 0.000007211 -0.000037266 15 1 0.000004259 0.000007228 0.000004404 16 1 -0.000001522 -0.000033830 0.000010218 ------------------------------------------------------------------- Cartesian Forces: Max 0.017602646 RMS 0.005806230 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016418224 RMS 0.002507059 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01852 0.00178 0.00616 0.00859 0.01027 Eigenvalues --- 0.01185 0.01377 0.01511 0.01624 0.01916 Eigenvalues --- 0.02111 0.02351 0.02542 0.02662 0.03206 Eigenvalues --- 0.03418 0.04077 0.04459 0.05074 0.05516 Eigenvalues --- 0.05995 0.06009 0.07018 0.08183 0.09316 Eigenvalues --- 0.10756 0.10973 0.12161 0.21790 0.22657 Eigenvalues --- 0.24391 0.26078 0.26429 0.27104 0.27203 Eigenvalues --- 0.27322 0.27691 0.27897 0.40354 0.60245 Eigenvalues --- 0.61743 0.69355 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D41 D6 1 -0.52807 -0.49316 0.24595 -0.21732 0.19444 D22 D28 D42 A34 D45 1 0.18030 -0.17588 -0.16985 -0.15705 0.13504 RFO step: Lambda0=1.327892793D-02 Lambda=-3.68960962D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.647 Iteration 1 RMS(Cart)= 0.02577940 RMS(Int)= 0.00146340 Iteration 2 RMS(Cart)= 0.00115592 RMS(Int)= 0.00083631 Iteration 3 RMS(Cart)= 0.00000173 RMS(Int)= 0.00083630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00083630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56496 0.00049 0.00000 0.02432 0.02443 2.58939 R2 2.72023 0.00103 0.00000 -0.03328 -0.03314 2.68710 R3 2.05996 0.00003 0.00000 -0.00098 -0.00098 2.05897 R4 4.15740 0.01642 0.00000 -0.15328 -0.15316 4.00424 R5 2.04469 -0.00002 0.00000 0.00118 0.00118 2.04587 R6 2.05024 -0.00077 0.00000 0.00002 0.00052 2.05076 R7 2.56410 -0.00099 0.00000 0.02838 0.02824 2.59234 R8 2.04656 0.00001 0.00000 0.00102 0.00102 2.04758 R9 2.04563 0.00001 0.00000 0.00071 0.00071 2.04633 R10 4.37611 0.00342 0.00000 -0.00176 -0.00205 4.37407 R11 4.15740 0.01478 0.00000 -0.15554 -0.15587 4.00153 R12 2.04567 -0.00108 0.00000 0.00006 0.00023 2.04590 R13 4.37733 0.00362 0.00000 -0.01015 -0.01017 4.36716 R14 2.04653 0.00002 0.00000 0.00120 0.00120 2.04773 R15 2.56509 0.00067 0.00000 0.02448 0.02452 2.58961 R16 2.05042 -0.00007 0.00000 -0.00007 0.00050 2.05092 R17 2.04452 0.00001 0.00000 0.00125 0.00125 2.04576 R18 2.05989 0.00004 0.00000 -0.00092 -0.00092 2.05898 R19 4.15528 0.00187 0.00000 0.07336 0.07318 4.22846 A1 2.11855 -0.00003 0.00000 -0.01295 -0.01346 2.10510 A2 2.11061 -0.00002 0.00000 -0.00796 -0.00784 2.10277 A3 2.04132 0.00012 0.00000 0.01734 0.01747 2.05879 A4 1.72006 0.00324 0.00000 0.03113 0.03139 1.75146 A5 2.12707 -0.00002 0.00000 -0.01223 -0.01266 2.11440 A6 2.14649 0.00086 0.00000 -0.00981 -0.01188 2.13461 A7 1.78910 -0.00038 0.00000 -0.01438 -0.01447 1.77463 A8 1.97672 -0.00021 0.00000 -0.00141 -0.00327 1.97345 A9 1.91750 -0.00143 0.00000 0.00062 0.00033 1.91783 A10 1.50423 0.00101 0.00000 0.06459 0.06563 1.56986 A11 1.50501 0.00025 0.00000 0.04821 0.04872 1.55374 A12 2.12735 -0.00068 0.00000 -0.01735 -0.01948 2.10787 A13 2.13105 0.00077 0.00000 -0.01322 -0.01473 2.11632 A14 1.72465 -0.00010 0.00000 -0.00355 -0.00238 1.72227 A15 1.99239 -0.00001 0.00000 0.00064 -0.00293 1.98946 A16 1.97425 -0.00011 0.00000 0.06904 0.06880 2.04305 A17 1.22466 0.00036 0.00000 0.04498 0.04483 1.26949 A18 1.91811 -0.00050 0.00000 0.00257 0.00226 1.92037 A19 2.13086 0.00121 0.00000 -0.01198 -0.01327 2.11759 A20 1.72552 0.00039 0.00000 -0.00049 0.00039 1.72591 A21 2.12733 -0.00074 0.00000 -0.01733 -0.01937 2.10796 A22 1.50509 -0.00098 0.00000 0.04533 0.04579 1.55087 A23 1.50307 0.00075 0.00000 0.06169 0.06267 1.56575 A24 1.99274 -0.00029 0.00000 0.00038 -0.00303 1.98971 A25 1.97300 -0.00010 0.00000 0.06651 0.06636 2.03936 A26 1.71991 0.00312 0.00000 0.03278 0.03318 1.75309 A27 1.78845 0.00000 0.00000 -0.01048 -0.01084 1.77761 A28 2.14600 0.00042 0.00000 -0.01077 -0.01324 2.13276 A29 2.12739 -0.00024 0.00000 -0.01381 -0.01428 2.11311 A30 1.97693 0.00020 0.00000 0.00052 -0.00117 1.97576 A31 2.11856 0.00024 0.00000 -0.01276 -0.01334 2.10522 A32 2.04116 0.00000 0.00000 0.01735 0.01750 2.05866 A33 2.11067 -0.00016 0.00000 -0.00810 -0.00792 2.10275 A34 1.50510 0.00492 0.00000 -0.06302 -0.06232 1.44278 D1 -1.05340 0.00143 0.00000 0.01864 0.01814 -1.03526 D2 -2.98326 -0.00042 0.00000 0.01888 0.01876 -2.96450 D3 0.44967 -0.00314 0.00000 0.12066 0.12028 0.56996 D4 1.91239 0.00196 0.00000 -0.00420 -0.00438 1.90801 D5 -0.01747 0.00010 0.00000 -0.00396 -0.00376 -0.02123 D6 -2.86772 -0.00262 0.00000 0.09782 0.09776 -2.76996 D7 -0.00049 -0.00006 0.00000 0.00232 0.00229 0.00180 D8 2.97139 0.00051 0.00000 -0.02144 -0.02154 2.94985 D9 -2.97296 -0.00055 0.00000 0.02659 0.02661 -2.94636 D10 -0.00108 0.00002 0.00000 0.00283 0.00278 0.00170 D11 0.90978 -0.00161 0.00000 -0.00155 -0.00138 0.90840 D12 -1.23008 -0.00105 0.00000 -0.00795 -0.00717 -1.23725 D13 3.05392 -0.00091 0.00000 0.00303 0.00246 3.05639 D14 3.09968 -0.00052 0.00000 -0.00787 -0.00830 3.09138 D15 0.95981 0.00004 0.00000 -0.01428 -0.01409 0.94572 D16 -1.03937 0.00017 0.00000 -0.00330 -0.00445 -1.04382 D17 -0.00067 0.00021 0.00000 -0.00266 -0.00269 -0.00336 D18 1.71519 -0.00082 0.00000 0.05102 0.05062 1.76581 D19 0.45719 -0.00031 0.00000 0.00287 0.00232 0.45951 D20 -1.71237 -0.00007 0.00000 -0.07441 -0.07424 -1.78661 D21 1.71209 0.00020 0.00000 0.07142 0.07122 1.78331 D22 -2.85523 -0.00082 0.00000 0.12509 0.12453 -2.73070 D23 2.16996 -0.00032 0.00000 0.07694 0.07623 2.24619 D24 0.00039 -0.00007 0.00000 -0.00033 -0.00033 0.00006 D25 -1.71610 0.00053 0.00000 -0.05806 -0.05768 -1.77378 D26 -0.00024 -0.00050 0.00000 -0.00439 -0.00437 -0.00461 D27 -1.25824 0.00001 0.00000 -0.05254 -0.05267 -1.31090 D28 2.85538 0.00025 0.00000 -0.12981 -0.12922 2.72616 D29 -0.45839 0.00086 0.00000 -0.00657 -0.00609 -0.46448 D30 1.25747 -0.00017 0.00000 0.04710 0.04722 1.30469 D31 -0.00053 0.00034 0.00000 -0.00105 -0.00107 -0.00161 D32 -2.17010 0.00058 0.00000 -0.07832 -0.07763 -2.24773 D33 -0.90865 0.00139 0.00000 0.00682 0.00660 -0.90205 D34 -3.09862 0.00047 0.00000 0.01290 0.01326 -3.08536 D35 -3.05271 0.00055 0.00000 0.00169 0.00196 -3.05075 D36 1.04051 -0.00038 0.00000 0.00777 0.00861 1.04912 D37 1.23083 0.00081 0.00000 0.01242 0.01169 1.24252 D38 -0.95913 -0.00011 0.00000 0.01851 0.01835 -0.94078 D39 1.05359 -0.00122 0.00000 -0.02240 -0.02183 1.03176 D40 -1.91158 -0.00183 0.00000 -0.00011 0.00018 -1.91140 D41 -0.45006 0.00260 0.00000 -0.12139 -0.12114 -0.57119 D42 2.86796 0.00199 0.00000 -0.09910 -0.09913 2.76883 D43 2.98266 0.00094 0.00000 -0.01723 -0.01732 2.96533 D44 0.01749 0.00033 0.00000 0.00506 0.00468 0.02217 D45 2.06208 -0.00011 0.00000 0.07958 0.07908 2.14116 D46 -0.40176 0.00068 0.00000 0.00269 0.00292 -0.39885 D47 -1.34801 0.00135 0.00000 -0.01849 -0.01912 -1.36713 Item Value Threshold Converged? Maximum Force 0.016418 0.000450 NO RMS Force 0.002507 0.000300 NO Maximum Displacement 0.078215 0.001800 NO RMS Displacement 0.025951 0.001200 NO Predicted change in Energy= 5.286139D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.264467 0.711591 -0.290758 2 6 0 0.391721 1.408515 0.503080 3 6 0 -1.457201 0.685865 -0.238019 4 6 0 -1.456702 -0.685939 -0.235598 5 6 0 0.392268 -1.409206 0.500656 6 6 0 1.265466 -0.710359 -0.291194 7 1 0 1.838162 1.223077 -1.063028 8 1 0 0.268207 2.478569 0.394421 9 1 0 -1.303669 1.238660 -1.157200 10 1 0 -1.960810 -1.247676 0.540575 11 1 0 0.065243 -1.039414 1.467188 12 1 0 1.841233 -1.220441 -1.062854 13 1 0 0.272065 -2.479432 0.390521 14 1 0 -1.302709 -1.241990 -1.152825 15 1 0 -1.965782 1.248912 0.534597 16 1 0 0.065007 1.038702 1.469616 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370244 0.000000 3 C 2.722300 2.118953 0.000000 4 C 3.059558 2.889472 1.371805 0.000000 5 C 2.425871 2.817722 2.890588 2.117516 0.000000 6 C 1.421951 2.425681 3.060259 2.722846 1.370361 7 H 1.089562 2.139924 3.439281 3.896808 3.385947 8 H 2.141078 1.082626 2.567256 3.658735 3.891205 9 H 2.761131 2.379018 1.083535 2.139357 3.554698 10 H 3.864228 3.548402 2.144390 1.082644 2.358953 11 H 2.755818 2.651122 2.863940 2.311004 1.085299 12 H 2.159060 3.385948 3.897951 3.441863 2.140023 13 H 3.410518 3.891416 3.661219 2.568517 1.082572 14 H 3.339166 3.555037 2.139477 1.083611 2.373796 15 H 3.377045 2.363109 1.082873 2.143830 3.553469 16 H 2.155139 1.085216 2.314656 2.863170 2.652968 6 7 8 9 10 6 C 0.000000 7 H 2.159140 0.000000 8 H 3.410843 2.482977 0.000000 9 H 3.339026 3.143281 2.532922 0.000000 10 H 3.374819 4.807115 4.344512 3.081580 0.000000 11 H 2.154233 3.829374 3.683508 3.735097 2.237604 12 H 1.089564 2.443520 4.275597 3.993305 4.126410 13 H 2.140374 4.274815 4.958004 4.324648 2.554500 14 H 2.760537 3.993706 4.324847 2.480653 1.816792 15 H 3.868028 4.125902 2.553902 1.816776 2.496600 16 H 2.756949 3.097153 1.808466 2.968740 3.192896 11 12 13 14 15 11 H 0.000000 12 H 3.096453 0.000000 13 H 1.809872 2.481863 0.000000 14 H 2.962566 3.145303 2.528457 0.000000 15 H 3.198628 4.810709 4.350778 3.080852 0.000000 16 H 2.078118 3.830419 3.685728 3.734890 2.245563 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 1.260490 0.715513 -0.278664 2 6 0 0.377211 1.409767 0.505808 3 6 0 -1.461487 0.681145 -0.254626 4 6 0 -1.456657 -0.690649 -0.251968 5 6 0 0.386732 -1.407939 0.503866 6 6 0 1.266010 -0.706427 -0.278849 7 1 0 1.840671 1.228714 -1.044928 8 1 0 0.251453 2.479408 0.395671 9 1 0 -1.300026 1.234301 -1.172230 10 1 0 -1.967136 -1.253881 0.518940 11 1 0 0.048359 -1.039056 1.466833 12 1 0 1.851500 -1.214782 -1.044308 13 1 0 0.271098 -2.478556 0.392650 14 1 0 -1.291234 -1.246332 -1.167426 15 1 0 -1.979974 1.242678 0.512488 16 1 0 0.041499 1.039049 1.468908 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147464 3.8651833 2.4530107 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 144.1448442312 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000015 0.005407 -0.001496 Ang= -0.64 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113033709651 A.U. after 15 cycles NFock= 14 Conv=0.35D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002083131 -0.006172895 -0.003132263 2 6 0.001795273 0.005250254 0.004501023 3 6 -0.005354953 0.003483853 -0.002356393 4 6 -0.005105569 -0.003638287 -0.002553388 5 6 0.002278421 -0.005017942 0.004625853 6 6 0.002074431 0.006184631 -0.003253679 7 1 0.000382364 -0.000091536 0.000178672 8 1 0.000247055 0.000195927 0.000100503 9 1 0.000500421 0.000367980 -0.000049342 10 1 -0.000284573 -0.000095302 0.000321772 11 1 0.000273621 0.000137194 0.000574518 12 1 0.000352232 0.000087743 0.000153272 13 1 0.000091467 -0.000194446 0.000179589 14 1 0.000357053 -0.000331235 -0.000112379 15 1 0.000031709 0.000151476 0.000326920 16 1 0.000277916 -0.000317413 0.000495321 ------------------------------------------------------------------- Cartesian Forces: Max 0.006184631 RMS 0.002511390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005647132 RMS 0.001179044 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.04091 0.00178 0.00626 0.00860 0.01028 Eigenvalues --- 0.01208 0.01386 0.01513 0.01625 0.01916 Eigenvalues --- 0.02110 0.02345 0.02624 0.02686 0.03204 Eigenvalues --- 0.03417 0.04077 0.04604 0.05072 0.05513 Eigenvalues --- 0.05989 0.06097 0.07010 0.08153 0.09353 Eigenvalues --- 0.10751 0.10968 0.12156 0.21763 0.22638 Eigenvalues --- 0.24377 0.26078 0.26427 0.27099 0.27201 Eigenvalues --- 0.27317 0.27690 0.27896 0.40111 0.60236 Eigenvalues --- 0.61731 0.68945 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D41 D6 1 -0.54242 -0.50525 0.23561 -0.20527 0.19887 D42 D22 A34 D28 R13 1 -0.17180 0.16603 -0.16320 -0.16146 -0.12515 RFO step: Lambda0=4.445212476D-04 Lambda=-4.98861354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00966159 RMS(Int)= 0.00018717 Iteration 2 RMS(Cart)= 0.00013287 RMS(Int)= 0.00010150 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58939 0.00505 0.00000 0.01884 0.01885 2.60824 R2 2.68710 -0.00278 0.00000 -0.02471 -0.02469 2.66240 R3 2.05897 0.00003 0.00000 0.00028 0.00028 2.05925 R4 4.00424 0.00417 0.00000 -0.03469 -0.03469 3.96956 R5 2.04587 0.00016 0.00000 -0.00073 -0.00073 2.04513 R6 2.05076 0.00000 0.00000 0.00091 0.00106 2.05182 R7 2.59234 0.00565 0.00000 0.02055 0.02053 2.61287 R8 2.04758 0.00030 0.00000 -0.00007 -0.00007 2.04751 R9 2.04633 0.00030 0.00000 0.00032 0.00032 2.04665 R10 4.37407 0.00144 0.00000 0.03017 0.03008 4.40415 R11 4.00153 0.00372 0.00000 -0.03419 -0.03415 3.96737 R12 2.04590 0.00019 0.00000 0.00055 0.00050 2.04640 R13 4.36716 0.00132 0.00000 0.03947 0.03931 4.40648 R14 2.04773 0.00032 0.00000 -0.00015 -0.00015 2.04757 R15 2.58961 0.00512 0.00000 0.01877 0.01879 2.60839 R16 2.05092 0.00013 0.00000 0.00051 0.00068 2.05160 R17 2.04576 0.00016 0.00000 -0.00052 -0.00052 2.04524 R18 2.05898 0.00004 0.00000 0.00024 0.00024 2.05922 R19 4.22846 0.00083 0.00000 0.08027 0.08035 4.30881 A1 2.10510 0.00056 0.00000 0.00039 0.00036 2.10546 A2 2.10277 -0.00009 0.00000 -0.00668 -0.00669 2.09608 A3 2.05879 -0.00036 0.00000 0.00803 0.00802 2.06681 A4 1.75146 0.00031 0.00000 -0.00642 -0.00643 1.74502 A5 2.11440 0.00021 0.00000 -0.00547 -0.00554 2.10887 A6 2.13461 -0.00001 0.00000 -0.00970 -0.00991 2.12470 A7 1.77463 0.00019 0.00000 0.00717 0.00715 1.78179 A8 1.97345 0.00003 0.00000 0.00375 0.00342 1.97687 A9 1.91783 -0.00051 0.00000 0.00177 0.00177 1.91960 A10 1.56986 0.00011 0.00000 0.01037 0.01050 1.58036 A11 1.55374 0.00008 0.00000 0.01560 0.01557 1.56931 A12 2.10787 -0.00010 0.00000 -0.00394 -0.00408 2.10379 A13 2.11632 0.00031 0.00000 -0.00828 -0.00836 2.10796 A14 1.72227 -0.00017 0.00000 -0.00004 0.00002 1.72229 A15 1.98946 -0.00008 0.00000 0.00178 0.00159 1.99105 A16 2.04305 -0.00013 0.00000 0.00879 0.00873 2.05177 A17 1.26949 0.00011 0.00000 0.01727 0.01740 1.28689 A18 1.92037 -0.00040 0.00000 -0.00213 -0.00215 1.91822 A19 2.11759 0.00039 0.00000 -0.00945 -0.00956 2.10803 A20 1.72591 -0.00006 0.00000 -0.00373 -0.00362 1.72230 A21 2.10796 -0.00011 0.00000 -0.00408 -0.00426 2.10371 A22 1.55087 -0.00019 0.00000 0.02002 0.02000 1.57087 A23 1.56575 0.00013 0.00000 0.01523 0.01539 1.58114 A24 1.98971 -0.00010 0.00000 0.00129 0.00098 1.99069 A25 2.03936 -0.00007 0.00000 0.01269 0.01260 2.05196 A26 1.75309 0.00034 0.00000 -0.00689 -0.00691 1.74619 A27 1.77761 0.00011 0.00000 0.00228 0.00223 1.77984 A28 2.13276 0.00011 0.00000 -0.00812 -0.00829 2.12447 A29 2.11311 0.00020 0.00000 -0.00460 -0.00467 2.10844 A30 1.97576 -0.00011 0.00000 0.00146 0.00114 1.97690 A31 2.10522 0.00057 0.00000 0.00017 0.00015 2.10537 A32 2.05866 -0.00036 0.00000 0.00817 0.00817 2.06683 A33 2.10275 -0.00010 0.00000 -0.00663 -0.00665 2.09611 A34 1.44278 0.00117 0.00000 -0.03368 -0.03365 1.40913 D1 -1.03526 0.00003 0.00000 -0.00277 -0.00277 -1.03803 D2 -2.96450 -0.00052 0.00000 -0.00479 -0.00476 -2.96926 D3 0.56996 -0.00121 0.00000 0.02990 0.02989 0.59985 D4 1.90801 0.00064 0.00000 0.00846 0.00844 1.91645 D5 -0.02123 0.00009 0.00000 0.00644 0.00644 -0.01479 D6 -2.76996 -0.00060 0.00000 0.04113 0.04109 -2.72886 D7 0.00180 0.00001 0.00000 -0.00265 -0.00264 -0.00085 D8 2.94985 0.00061 0.00000 0.00654 0.00661 2.95646 D9 -2.94636 -0.00062 0.00000 -0.01199 -0.01205 -2.95840 D10 0.00170 -0.00002 0.00000 -0.00280 -0.00279 -0.00109 D11 0.90840 -0.00067 0.00000 0.00182 0.00183 0.91023 D12 -1.23725 -0.00049 0.00000 0.00122 0.00129 -1.23597 D13 3.05639 -0.00041 0.00000 -0.00022 -0.00022 3.05616 D14 3.09138 -0.00025 0.00000 -0.00393 -0.00402 3.08736 D15 0.94572 -0.00007 0.00000 -0.00452 -0.00456 0.94116 D16 -1.04382 0.00001 0.00000 -0.00596 -0.00607 -1.04989 D17 -0.00336 0.00005 0.00000 0.00172 0.00174 -0.00162 D18 1.76581 -0.00027 0.00000 0.02101 0.02087 1.78668 D19 0.45951 -0.00001 0.00000 -0.00306 -0.00328 0.45624 D20 -1.78661 0.00021 0.00000 -0.01407 -0.01414 -1.80075 D21 1.78331 -0.00021 0.00000 0.01411 0.01421 1.79752 D22 -2.73070 -0.00053 0.00000 0.03340 0.03334 -2.69736 D23 2.24619 -0.00028 0.00000 0.00933 0.00919 2.25537 D24 0.00006 -0.00005 0.00000 -0.00168 -0.00167 -0.00161 D25 -1.77378 0.00016 0.00000 -0.01523 -0.01508 -1.78886 D26 -0.00461 -0.00016 0.00000 0.00406 0.00406 -0.00055 D27 -1.31090 0.00009 0.00000 -0.02001 -0.02009 -1.33100 D28 2.72616 0.00032 0.00000 -0.03102 -0.03096 2.69520 D29 -0.46448 0.00019 0.00000 0.00499 0.00521 -0.45927 D30 1.30469 -0.00013 0.00000 0.02427 0.02434 1.32904 D31 -0.00161 0.00012 0.00000 0.00020 0.00019 -0.00141 D32 -2.24773 0.00035 0.00000 -0.01081 -0.01067 -2.25840 D33 -0.90205 0.00059 0.00000 -0.00579 -0.00579 -0.90784 D34 -3.08536 0.00020 0.00000 0.00103 0.00111 -3.08424 D35 -3.05075 0.00033 0.00000 -0.00353 -0.00345 -3.05420 D36 1.04912 -0.00006 0.00000 0.00329 0.00345 1.05258 D37 1.24252 0.00043 0.00000 -0.00416 -0.00425 1.23827 D38 -0.94078 0.00004 0.00000 0.00265 0.00265 -0.93814 D39 1.03176 0.00005 0.00000 0.00801 0.00803 1.03980 D40 -1.91140 -0.00054 0.00000 -0.00307 -0.00303 -1.91443 D41 -0.57119 0.00111 0.00000 -0.03039 -0.03039 -0.60158 D42 2.76883 0.00051 0.00000 -0.04147 -0.04145 2.72738 D43 2.96533 0.00051 0.00000 0.00396 0.00394 2.96927 D44 0.02217 -0.00008 0.00000 -0.00713 -0.00712 0.01505 D45 2.14116 -0.00046 0.00000 0.01067 0.01069 2.15185 D46 -0.39885 0.00019 0.00000 0.00411 0.00390 -0.39495 D47 -1.36713 0.00015 0.00000 -0.02228 -0.02230 -1.38943 Item Value Threshold Converged? Maximum Force 0.005647 0.000450 NO RMS Force 0.001179 0.000300 NO Maximum Displacement 0.042013 0.001800 NO RMS Displacement 0.009671 0.001200 NO Predicted change in Energy=-2.881599D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.258673 0.705673 -0.296627 2 6 0 0.381946 1.408384 0.504967 3 6 0 -1.446697 0.689878 -0.238221 4 6 0 -1.446722 -0.692792 -0.237083 5 6 0 0.383008 -1.407025 0.504279 6 6 0 1.258913 -0.703210 -0.297387 7 1 0 1.835731 1.224808 -1.061462 8 1 0 0.266355 2.478811 0.395137 9 1 0 -1.299888 1.239656 -1.160260 10 1 0 -1.973731 -1.246341 0.530075 11 1 0 0.087475 -1.043320 1.483584 12 1 0 1.835298 -1.221327 -1.063394 13 1 0 0.267933 -2.477428 0.393112 14 1 0 -1.301409 -1.244030 -1.158525 15 1 0 -1.974194 1.244711 0.527862 16 1 0 0.084275 1.042985 1.483121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380219 0.000000 3 C 2.706046 2.100598 0.000000 4 C 3.046049 2.882639 1.382670 0.000000 5 C 2.423166 2.815409 2.880299 2.099442 0.000000 6 C 1.408883 2.423153 3.043767 2.706328 1.380302 7 H 1.089711 2.144969 3.426107 3.889896 3.389468 8 H 2.146451 1.082238 2.556554 3.659700 3.889118 9 H 2.752677 2.372765 1.083497 2.146665 3.550739 10 H 3.865518 3.549283 2.148718 1.082906 2.362351 11 H 2.756780 2.656173 2.884834 2.331807 1.085660 12 H 2.152616 3.389302 3.886529 3.425463 2.145048 13 H 3.404327 3.889093 3.656551 2.553844 1.082296 14 H 3.331401 3.554742 2.146642 1.083529 2.372497 15 H 3.379611 2.361929 1.083040 2.148787 3.548050 16 H 2.158817 1.085776 2.330574 2.883743 2.655168 6 7 8 9 10 6 C 0.000000 7 H 2.152622 0.000000 8 H 3.404412 2.481360 0.000000 9 H 3.326671 3.137210 2.531379 0.000000 10 H 3.380780 4.811607 4.348902 3.080825 0.000000 11 H 2.158657 3.831196 3.690816 3.758546 2.280123 12 H 1.089694 2.446135 4.275502 3.986880 4.128980 13 H 2.146318 4.275550 4.956240 4.322933 2.561131 14 H 2.754868 3.993273 4.327967 2.483688 1.817524 15 H 3.863731 4.128181 2.561382 1.817821 2.491053 16 H 2.756661 3.094441 1.810652 2.990326 3.222529 11 12 13 14 15 11 H 0.000000 12 H 3.094135 0.000000 13 H 1.810624 2.481096 0.000000 14 H 2.991658 3.138232 2.528178 0.000000 15 H 3.224743 4.808916 4.347369 3.080645 0.000000 16 H 2.086307 3.831178 3.689872 3.758836 2.278268 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 1.265206 0.693245 -0.282830 2 6 0 0.386375 1.404737 0.508650 3 6 0 -1.440676 0.703768 -0.254922 4 6 0 -1.454159 -0.678835 -0.253432 5 6 0 0.360068 -1.410549 0.508692 6 6 0 1.251755 -0.715574 -0.283228 7 1 0 1.855868 1.206467 -1.041244 8 1 0 0.282442 2.476197 0.397250 9 1 0 -1.278146 1.251757 -1.175389 10 1 0 -1.995138 -1.226956 0.507878 11 1 0 0.057067 -1.043632 1.484510 12 1 0 1.831672 -1.239548 -1.042556 13 1 0 0.235851 -2.479824 0.396509 14 1 0 -1.303837 -1.231797 -1.173037 15 1 0 -1.971354 1.263982 0.505023 16 1 0 0.074159 1.042605 1.483479 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091998 3.8938186 2.4689523 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 144.1910421919 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000137 0.000370 0.006322 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112750794649 A.U. after 14 cycles NFock= 13 Conv=0.52D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002277151 -0.003261003 -0.002188868 2 6 -0.005491921 0.000582697 0.000612258 3 6 0.003072295 0.005265625 0.001362541 4 6 0.003267033 -0.005143753 0.001344860 5 6 -0.005477395 -0.000732685 0.000515299 6 6 0.002261675 0.003279498 -0.002180301 7 1 0.000231537 0.000030917 0.000149282 8 1 0.000071293 0.000076948 0.000085801 9 1 -0.000252829 -0.000012160 -0.000232256 10 1 -0.000399215 -0.000008300 0.000025081 11 1 0.000295644 0.000008385 0.000252884 12 1 0.000242711 -0.000031487 0.000160332 13 1 0.000099472 -0.000093860 0.000121723 14 1 -0.000209437 0.000015494 -0.000227960 15 1 -0.000371086 -0.000018050 -0.000040083 16 1 0.000383072 0.000041734 0.000239405 ------------------------------------------------------------------- Cartesian Forces: Max 0.005491921 RMS 0.001947020 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004145610 RMS 0.000789253 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07643 0.00187 0.00784 0.00913 0.01032 Eigenvalues --- 0.01303 0.01442 0.01524 0.01681 0.01949 Eigenvalues --- 0.02111 0.02389 0.02647 0.02867 0.03329 Eigenvalues --- 0.03413 0.04096 0.04728 0.05075 0.05519 Eigenvalues --- 0.05985 0.06262 0.07016 0.08140 0.09374 Eigenvalues --- 0.10754 0.10971 0.12154 0.21733 0.22615 Eigenvalues --- 0.24362 0.26077 0.26425 0.27096 0.27198 Eigenvalues --- 0.27309 0.27690 0.27893 0.39668 0.60232 Eigenvalues --- 0.61706 0.67911 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D41 1 -0.54242 -0.50005 0.22889 0.21103 -0.19874 D42 A34 D22 D28 R2 1 -0.18329 -0.17929 0.15676 -0.14709 -0.13354 RFO step: Lambda0=3.429987608D-04 Lambda=-9.98408921D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00490051 RMS(Int)= 0.00003775 Iteration 2 RMS(Cart)= 0.00002919 RMS(Int)= 0.00002076 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60824 0.00370 0.00000 -0.00160 -0.00161 2.60663 R2 2.66240 -0.00144 0.00000 0.00421 0.00421 2.66661 R3 2.05925 0.00003 0.00000 0.00005 0.00005 2.05931 R4 3.96956 -0.00257 0.00000 0.02863 0.02863 3.99819 R5 2.04513 0.00006 0.00000 -0.00053 -0.00053 2.04460 R6 2.05182 0.00023 0.00000 -0.00040 -0.00038 2.05144 R7 2.61287 0.00415 0.00000 -0.00243 -0.00243 2.61044 R8 2.04751 0.00016 0.00000 -0.00024 -0.00024 2.04728 R9 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 R10 4.40415 -0.00041 0.00000 0.00354 0.00352 4.40767 R11 3.96737 -0.00228 0.00000 0.03052 0.03053 3.99790 R12 2.04640 0.00032 0.00000 -0.00003 -0.00004 2.04636 R13 4.40648 -0.00059 0.00000 -0.00341 -0.00343 4.40305 R14 2.04757 0.00016 0.00000 -0.00030 -0.00030 2.04728 R15 2.60839 0.00367 0.00000 -0.00177 -0.00177 2.60662 R16 2.05160 0.00020 0.00000 -0.00027 -0.00023 2.05137 R17 2.04524 0.00007 0.00000 -0.00060 -0.00060 2.04464 R18 2.05922 0.00003 0.00000 0.00008 0.00008 2.05931 R19 4.30881 -0.00012 0.00000 -0.01769 -0.01769 4.29112 A1 2.10546 0.00006 0.00000 0.00205 0.00204 2.10750 A2 2.09608 0.00001 0.00000 0.00068 0.00068 2.09676 A3 2.06681 -0.00006 0.00000 -0.00190 -0.00190 2.06491 A4 1.74502 -0.00025 0.00000 -0.00123 -0.00124 1.74379 A5 2.10887 0.00001 0.00000 0.00240 0.00239 2.11125 A6 2.12470 -0.00032 0.00000 0.00077 0.00074 2.12544 A7 1.78179 0.00004 0.00000 0.00023 0.00023 1.78202 A8 1.97687 0.00002 0.00000 0.00175 0.00171 1.97858 A9 1.91960 0.00001 0.00000 -0.00195 -0.00195 1.91765 A10 1.58036 0.00004 0.00000 -0.00775 -0.00773 1.57263 A11 1.56931 0.00015 0.00000 -0.00568 -0.00567 1.56363 A12 2.10379 0.00002 0.00000 0.00222 0.00217 2.10596 A13 2.10796 -0.00014 0.00000 0.00239 0.00236 2.11032 A14 1.72229 -0.00017 0.00000 -0.00187 -0.00185 1.72044 A15 1.99105 0.00004 0.00000 0.00184 0.00179 1.99284 A16 2.05177 0.00019 0.00000 -0.00812 -0.00813 2.04364 A17 1.28689 0.00015 0.00000 -0.00451 -0.00450 1.28239 A18 1.91822 0.00000 0.00000 0.00037 0.00036 1.91858 A19 2.10803 -0.00023 0.00000 0.00213 0.00210 2.11013 A20 1.72230 -0.00014 0.00000 0.00045 0.00049 1.72279 A21 2.10371 0.00003 0.00000 0.00240 0.00235 2.10606 A22 1.57087 0.00025 0.00000 -0.00739 -0.00739 1.56349 A23 1.58114 0.00001 0.00000 -0.00995 -0.00992 1.57122 A24 1.99069 0.00010 0.00000 0.00257 0.00249 1.99318 A25 2.05196 0.00016 0.00000 -0.00968 -0.00971 2.04225 A26 1.74619 -0.00028 0.00000 -0.00144 -0.00146 1.74473 A27 1.77984 0.00005 0.00000 0.00314 0.00314 1.78298 A28 2.12447 -0.00021 0.00000 0.00136 0.00131 2.12577 A29 2.10844 0.00007 0.00000 0.00270 0.00268 2.11112 A30 1.97690 -0.00005 0.00000 0.00164 0.00159 1.97849 A31 2.10537 0.00003 0.00000 0.00212 0.00212 2.10749 A32 2.06683 -0.00004 0.00000 -0.00186 -0.00187 2.06496 A33 2.09611 0.00002 0.00000 0.00064 0.00064 2.09674 A34 1.40913 -0.00070 0.00000 0.01510 0.01513 1.42426 D1 -1.03803 -0.00023 0.00000 -0.00283 -0.00284 -1.04087 D2 -2.96926 -0.00011 0.00000 -0.00324 -0.00324 -2.97251 D3 0.59985 0.00069 0.00000 -0.01742 -0.01743 0.58242 D4 1.91645 -0.00019 0.00000 0.00214 0.00214 1.91859 D5 -0.01479 -0.00007 0.00000 0.00173 0.00174 -0.01305 D6 -2.72886 0.00073 0.00000 -0.01245 -0.01245 -2.74131 D7 -0.00085 0.00001 0.00000 0.00171 0.00171 0.00086 D8 2.95646 0.00005 0.00000 0.00726 0.00726 2.96372 D9 -2.95840 -0.00003 0.00000 -0.00345 -0.00345 -2.96185 D10 -0.00109 0.00001 0.00000 0.00211 0.00211 0.00102 D11 0.91023 0.00012 0.00000 -0.00035 -0.00035 0.90989 D12 -1.23597 0.00008 0.00000 0.00111 0.00112 -1.23485 D13 3.05616 0.00004 0.00000 -0.00066 -0.00066 3.05550 D14 3.08736 0.00006 0.00000 0.00186 0.00186 3.08922 D15 0.94116 0.00002 0.00000 0.00333 0.00332 0.94448 D16 -1.04989 -0.00003 0.00000 0.00156 0.00154 -1.04835 D17 -0.00162 -0.00003 0.00000 -0.00069 -0.00068 -0.00231 D18 1.78668 0.00018 0.00000 -0.00874 -0.00875 1.77793 D19 0.45624 0.00006 0.00000 -0.00054 -0.00058 0.45566 D20 -1.80075 -0.00006 0.00000 0.01045 0.01044 -1.79031 D21 1.79752 0.00003 0.00000 -0.01073 -0.01072 1.78680 D22 -2.69736 0.00024 0.00000 -0.01878 -0.01879 -2.71615 D23 2.25537 0.00012 0.00000 -0.01058 -0.01061 2.24476 D24 -0.00161 0.00000 0.00000 0.00041 0.00041 -0.00120 D25 -1.78886 -0.00015 0.00000 0.00665 0.00667 -1.78219 D26 -0.00055 0.00006 0.00000 -0.00140 -0.00140 -0.00195 D27 -1.33100 -0.00007 0.00000 0.00680 0.00678 -1.32422 D28 2.69520 -0.00018 0.00000 0.01779 0.01780 2.71300 D29 -0.45927 -0.00008 0.00000 0.00034 0.00037 -0.45890 D30 1.32904 0.00013 0.00000 -0.00770 -0.00769 1.32134 D31 -0.00141 0.00000 0.00000 0.00049 0.00048 -0.00093 D32 -2.25840 -0.00011 0.00000 0.01148 0.01150 -2.24690 D33 -0.90784 -0.00009 0.00000 0.00216 0.00215 -0.90569 D34 -3.08424 -0.00008 0.00000 -0.00135 -0.00135 -3.08559 D35 -3.05420 0.00006 0.00000 0.00295 0.00296 -3.05125 D36 1.05258 0.00007 0.00000 -0.00057 -0.00054 1.05204 D37 1.23827 -0.00005 0.00000 0.00051 0.00049 1.23875 D38 -0.93814 -0.00004 0.00000 -0.00300 -0.00301 -0.94114 D39 1.03980 0.00013 0.00000 -0.00099 -0.00097 1.03883 D40 -1.91443 0.00009 0.00000 -0.00638 -0.00637 -1.92079 D41 -0.60158 -0.00051 0.00000 0.01926 0.01925 -0.58233 D42 2.72738 -0.00055 0.00000 0.01387 0.01385 2.74123 D43 2.96927 0.00003 0.00000 0.00299 0.00300 2.97227 D44 0.01505 -0.00001 0.00000 -0.00240 -0.00240 0.01265 D45 2.15185 0.00024 0.00000 -0.01149 -0.01147 2.14038 D46 -0.39495 -0.00014 0.00000 -0.00032 -0.00034 -0.39529 D47 -1.38943 -0.00023 0.00000 0.00390 0.00391 -1.38552 Item Value Threshold Converged? Maximum Force 0.004146 0.000450 NO RMS Force 0.000789 0.000300 NO Maximum Displacement 0.018958 0.001800 NO RMS Displacement 0.004900 0.001200 NO Predicted change in Energy= 1.222851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259922 0.706430 -0.297386 2 6 0 0.387369 1.410769 0.505867 3 6 0 -1.456729 0.690160 -0.240069 4 6 0 -1.456333 -0.691223 -0.238508 5 6 0 0.389144 -1.410887 0.504495 6 6 0 1.261155 -0.704679 -0.297697 7 1 0 1.838236 1.223918 -1.062429 8 1 0 0.272701 2.481272 0.398602 9 1 0 -1.302523 1.241669 -1.159719 10 1 0 -1.974560 -1.246629 0.533249 11 1 0 0.080374 -1.041619 1.477479 12 1 0 1.841136 -1.220859 -1.062360 13 1 0 0.276367 -2.481528 0.396410 14 1 0 -1.302927 -1.244809 -1.157042 15 1 0 -1.976705 1.247175 0.529313 16 1 0 0.080340 1.040272 1.478974 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379369 0.000000 3 C 2.717304 2.115749 0.000000 4 C 3.055314 2.893389 1.381384 0.000000 5 C 2.425758 2.821657 2.894136 2.115598 0.000000 6 C 1.411110 2.425766 3.055453 2.718166 1.379365 7 H 1.089739 2.144640 3.437727 3.898820 3.390770 8 H 2.146874 1.081956 2.570391 3.668813 3.895339 9 H 2.756125 2.378761 1.083373 2.146709 3.559129 10 H 3.868626 3.555449 2.148795 1.082887 2.369579 11 H 2.756294 2.655651 2.883005 2.329991 1.085539 12 H 2.153471 3.390906 3.899240 3.439847 2.144627 13 H 3.407611 3.895418 3.669923 2.571102 1.081977 14 H 3.333847 3.560121 2.146765 1.083372 2.377266 15 H 3.384020 2.369843 1.082862 2.148889 3.558532 16 H 2.158314 1.085575 2.332438 2.882566 2.655776 6 7 8 9 10 6 C 0.000000 7 H 2.153445 0.000000 8 H 3.407662 2.483234 0.000000 9 H 3.332237 3.142317 2.538958 0.000000 10 H 3.384381 4.815310 4.354946 3.083731 0.000000 11 H 2.158477 3.830649 3.689407 3.752416 2.270761 12 H 1.089737 2.444779 4.277870 3.994511 4.135960 13 H 2.146808 4.277614 4.962802 4.333201 2.571065 14 H 2.757668 3.996307 4.334318 2.486480 1.818840 15 H 3.870068 4.133759 2.569028 1.818620 2.493808 16 H 2.756037 3.095586 1.811267 2.985896 3.216663 11 12 13 14 15 11 H 0.000000 12 H 3.095673 0.000000 13 H 1.811204 2.483102 0.000000 14 H 2.982534 3.145579 2.537096 0.000000 15 H 3.220120 4.816693 4.358581 3.083465 0.000000 16 H 2.081891 3.830339 3.689641 3.752813 2.275104 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 1.259001 0.707829 -0.284563 2 6 0 0.377575 1.411178 0.509822 3 6 0 -1.458069 0.688411 -0.254647 4 6 0 -1.456088 -0.692971 -0.253029 5 6 0 0.382635 -1.410474 0.508577 6 6 0 1.261873 -0.703278 -0.284807 7 1 0 1.844402 1.225967 -1.043754 8 1 0 0.262755 2.481544 0.401365 9 1 0 -1.295236 1.240074 -1.172715 10 1 0 -1.981428 -1.248956 0.513484 11 1 0 0.063640 -1.041539 1.478383 12 1 0 1.850134 -1.218806 -1.043562 13 1 0 0.272195 -2.481249 0.399401 14 1 0 -1.292784 -1.246403 -1.169948 15 1 0 -1.986423 1.244844 0.509431 16 1 0 0.061178 1.040350 1.479798 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987413 3.8647814 2.4542427 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 144.0389362016 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000157 -0.000771 -0.005397 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860358288 A.U. after 14 cycles NFock= 13 Conv=0.24D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034230 0.000337156 -0.000055604 2 6 0.000239469 0.000115480 0.000184164 3 6 -0.000367993 -0.000095897 -0.000146431 4 6 -0.000406017 0.000073813 -0.000198087 5 6 0.000287068 -0.000107930 0.000232330 6 6 0.000007743 -0.000337242 -0.000063077 7 1 0.000005762 0.000010477 -0.000000234 8 1 -0.000041228 -0.000024379 -0.000015936 9 1 0.000071974 -0.000004181 0.000039353 10 1 0.000031152 0.000003629 -0.000027501 11 1 0.000063999 -0.000001907 0.000042616 12 1 -0.000012832 -0.000008698 -0.000015119 13 1 -0.000054822 0.000034647 -0.000022084 14 1 0.000063797 0.000006827 0.000038353 15 1 0.000088797 -0.000004211 0.000019358 16 1 -0.000011098 0.000002418 -0.000012102 ------------------------------------------------------------------- Cartesian Forces: Max 0.000406017 RMS 0.000136956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000341812 RMS 0.000052510 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.08240 0.00191 0.00815 0.00940 0.01036 Eigenvalues --- 0.01340 0.01467 0.01539 0.01703 0.01931 Eigenvalues --- 0.02113 0.02430 0.02649 0.02918 0.03398 Eigenvalues --- 0.03478 0.04122 0.04693 0.05075 0.05525 Eigenvalues --- 0.05987 0.06238 0.07013 0.08145 0.09335 Eigenvalues --- 0.10753 0.10972 0.12155 0.21748 0.22625 Eigenvalues --- 0.24366 0.26077 0.26425 0.27098 0.27195 Eigenvalues --- 0.27307 0.27690 0.27892 0.39599 0.60235 Eigenvalues --- 0.61701 0.67781 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D41 1 -0.54266 -0.50307 0.22472 0.20947 -0.19579 A34 D42 D22 D28 R2 1 -0.18271 -0.18205 0.15703 -0.14578 -0.14252 RFO step: Lambda0=1.538220072D-06 Lambda=-1.84562919D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114090 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000091 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60663 0.00005 0.00000 0.00075 0.00075 2.60738 R2 2.66661 0.00034 0.00000 0.00010 0.00010 2.66671 R3 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R4 3.99819 0.00021 0.00000 -0.00206 -0.00206 3.99613 R5 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R6 2.05144 -0.00002 0.00000 -0.00001 -0.00001 2.05143 R7 2.61044 0.00000 0.00000 0.00073 0.00073 2.61117 R8 2.04728 -0.00003 0.00000 -0.00007 -0.00007 2.04721 R9 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04620 R10 4.40767 0.00004 0.00000 0.00018 0.00018 4.40785 R11 3.99790 0.00021 0.00000 -0.00166 -0.00166 3.99624 R12 2.04636 -0.00005 0.00000 -0.00017 -0.00017 2.04619 R13 4.40305 0.00010 0.00000 0.00429 0.00429 4.40734 R14 2.04728 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R15 2.60662 0.00005 0.00000 0.00074 0.00074 2.60736 R16 2.05137 -0.00001 0.00000 0.00003 0.00003 2.05140 R17 2.04464 -0.00003 0.00000 -0.00012 -0.00012 2.04452 R18 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05917 R19 4.29112 0.00005 0.00000 0.00600 0.00600 4.29711 A1 2.10750 -0.00005 0.00000 -0.00073 -0.00073 2.10677 A2 2.09676 0.00001 0.00000 0.00017 0.00018 2.09693 A3 2.06491 0.00003 0.00000 0.00052 0.00052 2.06543 A4 1.74379 0.00003 0.00000 0.00027 0.00027 1.74406 A5 2.11125 0.00000 0.00000 -0.00003 -0.00003 2.11123 A6 2.12544 0.00002 0.00000 -0.00026 -0.00026 2.12518 A7 1.78202 -0.00002 0.00000 -0.00070 -0.00070 1.78132 A8 1.97858 0.00001 0.00000 0.00004 0.00004 1.97861 A9 1.91765 0.00002 0.00000 0.00016 0.00016 1.91782 A10 1.57263 -0.00003 0.00000 -0.00051 -0.00051 1.57212 A11 1.56363 -0.00003 0.00000 0.00007 0.00007 1.56371 A12 2.10596 0.00001 0.00000 -0.00021 -0.00021 2.10575 A13 2.11032 0.00000 0.00000 -0.00014 -0.00014 2.11018 A14 1.72044 0.00002 0.00000 0.00030 0.00030 1.72073 A15 1.99284 0.00000 0.00000 0.00049 0.00049 1.99333 A16 2.04364 -0.00004 0.00000 -0.00050 -0.00050 2.04314 A17 1.28239 -0.00003 0.00000 -0.00011 -0.00011 1.28228 A18 1.91858 0.00000 0.00000 -0.00062 -0.00062 1.91796 A19 2.11013 0.00000 0.00000 -0.00003 -0.00003 2.11009 A20 1.72279 0.00000 0.00000 -0.00137 -0.00137 1.72141 A21 2.10606 0.00002 0.00000 -0.00024 -0.00024 2.10582 A22 1.56349 -0.00003 0.00000 -0.00001 -0.00001 1.56347 A23 1.57122 -0.00001 0.00000 0.00074 0.00074 1.57196 A24 1.99318 0.00000 0.00000 0.00027 0.00027 1.99345 A25 2.04225 -0.00003 0.00000 0.00061 0.00061 2.04287 A26 1.74473 0.00002 0.00000 -0.00056 -0.00056 1.74417 A27 1.78298 -0.00003 0.00000 -0.00182 -0.00182 1.78117 A28 2.12577 0.00002 0.00000 -0.00047 -0.00047 2.12530 A29 2.11112 -0.00001 0.00000 0.00010 0.00010 2.11122 A30 1.97849 0.00001 0.00000 0.00014 0.00014 1.97863 A31 2.10749 -0.00003 0.00000 -0.00066 -0.00066 2.10683 A32 2.06496 0.00002 0.00000 0.00046 0.00046 2.06542 A33 2.09674 0.00001 0.00000 0.00016 0.00016 2.09690 A34 1.42426 0.00003 0.00000 -0.00356 -0.00356 1.42070 D1 -1.04087 0.00002 0.00000 0.00021 0.00021 -1.04066 D2 -2.97251 0.00004 0.00000 0.00089 0.00089 -2.97161 D3 0.58242 -0.00005 0.00000 0.00161 0.00161 0.58403 D4 1.91859 0.00002 0.00000 0.00004 0.00004 1.91863 D5 -0.01305 0.00003 0.00000 0.00073 0.00073 -0.01232 D6 -2.74131 -0.00005 0.00000 0.00145 0.00145 -2.73986 D7 0.00086 -0.00001 0.00000 -0.00107 -0.00107 -0.00021 D8 2.96372 -0.00001 0.00000 -0.00136 -0.00135 2.96237 D9 -2.96185 0.00000 0.00000 -0.00088 -0.00088 -2.96272 D10 0.00102 -0.00001 0.00000 -0.00116 -0.00116 -0.00014 D11 0.90989 0.00002 0.00000 -0.00043 -0.00043 0.90945 D12 -1.23485 0.00001 0.00000 -0.00002 -0.00002 -1.23487 D13 3.05550 0.00001 0.00000 -0.00052 -0.00052 3.05498 D14 3.08922 0.00002 0.00000 -0.00061 -0.00061 3.08861 D15 0.94448 0.00001 0.00000 -0.00020 -0.00020 0.94428 D16 -1.04835 0.00001 0.00000 -0.00070 -0.00070 -1.04905 D17 -0.00231 0.00001 0.00000 0.00155 0.00155 -0.00075 D18 1.77793 -0.00003 0.00000 0.00110 0.00110 1.77903 D19 0.45566 -0.00001 0.00000 0.00061 0.00061 0.45627 D20 -1.79031 0.00001 0.00000 0.00116 0.00116 -1.78915 D21 1.78680 -0.00001 0.00000 0.00091 0.00091 1.78771 D22 -2.71615 -0.00004 0.00000 0.00046 0.00046 -2.71569 D23 2.24476 -0.00003 0.00000 -0.00003 -0.00003 2.24474 D24 -0.00120 0.00000 0.00000 0.00052 0.00052 -0.00068 D25 -1.78219 0.00004 0.00000 0.00142 0.00142 -1.78077 D26 -0.00195 0.00000 0.00000 0.00096 0.00096 -0.00099 D27 -1.32422 0.00002 0.00000 0.00048 0.00048 -1.32374 D28 2.71300 0.00005 0.00000 0.00103 0.00103 2.71402 D29 -0.45890 0.00002 0.00000 0.00146 0.00146 -0.45744 D30 1.32134 -0.00002 0.00000 0.00101 0.00101 1.32235 D31 -0.00093 0.00000 0.00000 0.00052 0.00052 -0.00041 D32 -2.24690 0.00003 0.00000 0.00107 0.00107 -2.24583 D33 -0.90569 -0.00003 0.00000 -0.00247 -0.00247 -0.90817 D34 -3.08559 -0.00002 0.00000 -0.00171 -0.00171 -3.08730 D35 -3.05125 -0.00002 0.00000 -0.00229 -0.00229 -3.05354 D36 1.05204 -0.00001 0.00000 -0.00153 -0.00153 1.05051 D37 1.23875 -0.00002 0.00000 -0.00256 -0.00256 1.23619 D38 -0.94114 -0.00001 0.00000 -0.00179 -0.00179 -0.94294 D39 1.03883 0.00000 0.00000 0.00179 0.00179 1.04062 D40 -1.92079 0.00000 0.00000 0.00205 0.00205 -1.91874 D41 -0.58233 0.00004 0.00000 -0.00145 -0.00145 -0.58378 D42 2.74123 0.00004 0.00000 -0.00119 -0.00119 2.74004 D43 2.97227 -0.00003 0.00000 -0.00081 -0.00081 2.97146 D44 0.01265 -0.00003 0.00000 -0.00055 -0.00055 0.01210 D45 2.14038 -0.00002 0.00000 0.00154 0.00154 2.14192 D46 -0.39529 0.00001 0.00000 -0.00031 -0.00031 -0.39560 D47 -1.38552 0.00004 0.00000 0.00095 0.00095 -1.38457 Item Value Threshold Converged? Maximum Force 0.000342 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004040 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-1.537014D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259958 0.706401 -0.297834 2 6 0 0.386841 1.410402 0.505783 3 6 0 -1.456278 0.690125 -0.239805 4 6 0 -1.455675 -0.691647 -0.239275 5 6 0 0.388587 -1.410062 0.505454 6 6 0 1.260727 -0.704764 -0.298074 7 1 0 1.838247 1.224123 -1.062626 8 1 0 0.271389 2.480766 0.398402 9 1 0 -1.301784 1.242129 -1.159063 10 1 0 -1.974439 -1.247630 0.531577 11 1 0 0.082281 -1.040272 1.479037 12 1 0 1.839479 -1.221578 -1.063135 13 1 0 0.274229 -2.480494 0.397584 14 1 0 -1.301333 -1.244274 -1.158173 15 1 0 -1.976263 1.246325 0.530074 16 1 0 0.081002 1.039883 1.479253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379766 0.000000 3 C 2.716905 2.114660 0.000000 4 C 3.054936 2.892851 1.381772 0.000000 5 C 2.425691 2.820465 2.893047 2.114721 0.000000 6 C 1.411165 2.425653 3.054706 2.717070 1.379758 7 H 1.089661 2.145038 3.437453 3.898462 3.391065 8 H 2.147181 1.081914 2.568761 3.667913 3.894064 9 H 2.755221 2.377285 1.083334 2.146900 3.558382 10 H 3.868784 3.555481 2.149050 1.082796 2.368746 11 H 2.755913 2.654390 2.883722 2.332261 1.085555 12 H 2.153748 3.391015 3.898011 3.437675 2.145014 13 H 3.407575 3.894029 3.667935 2.568683 1.081915 14 H 3.332496 3.558931 2.146930 1.083324 2.377177 15 H 3.383796 2.368917 1.082800 2.149103 3.556615 16 H 2.158515 1.085572 2.332535 2.883212 2.654265 6 7 8 9 10 6 C 0.000000 7 H 2.153758 0.000000 8 H 3.407560 2.483707 0.000000 9 H 3.331389 3.141563 2.536689 0.000000 10 H 3.383686 4.815353 4.354586 3.083769 0.000000 11 H 2.158570 3.830268 3.687986 3.752940 2.273934 12 H 1.089664 2.445701 4.278124 3.993317 4.133976 13 H 2.147169 4.278148 4.961261 4.331846 2.567960 14 H 2.755902 3.994882 4.332701 2.486403 1.818884 15 H 3.869196 4.133724 2.567707 1.818825 2.493956 16 H 2.755800 3.095643 1.811251 2.985585 3.218019 11 12 13 14 15 11 H 0.000000 12 H 3.095683 0.000000 13 H 1.811249 2.483662 0.000000 14 H 2.985110 3.142331 2.535945 0.000000 15 H 3.219729 4.815469 4.355623 3.083633 0.000000 16 H 2.080155 3.830167 3.687872 3.752898 2.275060 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 1.260361 0.705558 -0.284895 2 6 0 0.379603 1.410129 0.509836 3 6 0 -1.456333 0.691013 -0.254362 4 6 0 -1.456616 -0.690759 -0.253812 5 6 0 0.379556 -1.410336 0.509554 6 6 0 1.260234 -0.705607 -0.285113 7 1 0 1.846691 1.222899 -1.043799 8 1 0 0.265925 2.480564 0.401281 9 1 0 -1.292190 1.242903 -1.172016 10 1 0 -1.983510 -1.246399 0.511755 11 1 0 0.063646 -1.040335 1.479982 12 1 0 1.846370 -1.222802 -1.044271 13 1 0 0.265614 -2.480697 0.400542 14 1 0 -1.293333 -1.243500 -1.171095 15 1 0 -1.983730 1.247557 0.510208 16 1 0 0.063690 1.039820 1.480165 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992747 3.8662198 2.4556548 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 144.0480621134 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000041 0.000889 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860258351 A.U. after 13 cycles NFock= 12 Conv=0.33D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000026086 -0.000016683 0.000010785 2 6 0.000039243 -0.000006356 0.000002919 3 6 -0.000009418 -0.000052770 -0.000011278 4 6 -0.000011915 0.000061193 -0.000001353 5 6 0.000028650 0.000007283 -0.000016579 6 6 -0.000017233 0.000010724 0.000017930 7 1 0.000000852 0.000002462 0.000003229 8 1 0.000006979 0.000001491 -0.000003425 9 1 -0.000020622 -0.000003668 -0.000002161 10 1 -0.000039363 -0.000000364 -0.000023138 11 1 0.000029300 -0.000003733 0.000014769 12 1 0.000003316 -0.000002279 0.000004657 13 1 0.000015529 -0.000003990 0.000002660 14 1 -0.000004663 0.000002960 0.000002721 15 1 -0.000006885 -0.000003557 -0.000006584 16 1 0.000012318 0.000007287 0.000004847 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061193 RMS 0.000018146 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048160 RMS 0.000009331 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.08090 0.00129 0.00821 0.00901 0.01040 Eigenvalues --- 0.01337 0.01435 0.01570 0.01680 0.01933 Eigenvalues --- 0.02114 0.02439 0.02649 0.02909 0.03399 Eigenvalues --- 0.03507 0.04138 0.04676 0.05071 0.05521 Eigenvalues --- 0.05988 0.06226 0.06980 0.08144 0.09280 Eigenvalues --- 0.10747 0.10971 0.12153 0.21746 0.22624 Eigenvalues --- 0.24366 0.26077 0.26427 0.27098 0.27195 Eigenvalues --- 0.27308 0.27690 0.27893 0.39720 0.60235 Eigenvalues --- 0.61701 0.67973 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D41 1 -0.54148 -0.50421 0.22157 0.20583 -0.19519 D42 A34 D22 D28 R2 1 -0.18061 -0.17771 0.16034 -0.15137 -0.14293 RFO step: Lambda0=1.330746775D-08 Lambda=-1.33810729D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00054289 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60738 -0.00003 0.00000 0.00005 0.00005 2.60742 R2 2.66671 -0.00002 0.00000 -0.00014 -0.00014 2.66658 R3 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R4 3.99613 0.00003 0.00000 0.00000 0.00000 3.99613 R5 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R6 2.05143 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R7 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R8 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R9 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 R10 4.40785 0.00002 0.00000 0.00030 0.00030 4.40816 R11 3.99624 0.00003 0.00000 0.00019 0.00019 3.99643 R12 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 R13 4.40734 0.00001 0.00000 0.00039 0.00039 4.40772 R14 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R15 2.60736 -0.00003 0.00000 0.00002 0.00002 2.60739 R16 2.05140 0.00000 0.00000 -0.00001 -0.00001 2.05139 R17 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R18 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R19 4.29711 0.00002 0.00000 0.00173 0.00173 4.29885 A1 2.10677 0.00001 0.00000 0.00010 0.00010 2.10686 A2 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A3 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A4 1.74406 0.00000 0.00000 0.00004 0.00004 1.74411 A5 2.11123 0.00000 0.00000 -0.00011 -0.00011 2.11112 A6 2.12518 0.00000 0.00000 0.00002 0.00002 2.12520 A7 1.78132 0.00000 0.00000 -0.00002 -0.00002 1.78130 A8 1.97861 0.00000 0.00000 0.00001 0.00001 1.97863 A9 1.91782 0.00000 0.00000 0.00007 0.00007 1.91789 A10 1.57212 0.00001 0.00000 -0.00019 -0.00019 1.57193 A11 1.56371 0.00000 0.00000 0.00040 0.00040 1.56410 A12 2.10575 -0.00001 0.00000 -0.00003 -0.00003 2.10573 A13 2.11018 0.00000 0.00000 -0.00007 -0.00007 2.11011 A14 1.72073 0.00000 0.00000 0.00050 0.00050 1.72123 A15 1.99333 0.00000 0.00000 -0.00002 -0.00002 1.99331 A16 2.04314 0.00000 0.00000 -0.00033 -0.00033 2.04281 A17 1.28228 0.00000 0.00000 0.00004 0.00004 1.28232 A18 1.91796 0.00000 0.00000 -0.00006 -0.00006 1.91791 A19 2.11009 0.00000 0.00000 0.00008 0.00008 2.11017 A20 1.72141 0.00000 0.00000 -0.00042 -0.00042 1.72100 A21 2.10582 0.00000 0.00000 -0.00009 -0.00009 2.10573 A22 1.56347 0.00001 0.00000 0.00025 0.00025 1.56373 A23 1.57196 0.00000 0.00000 0.00009 0.00009 1.57205 A24 1.99345 0.00000 0.00000 -0.00011 -0.00011 1.99334 A25 2.04287 0.00000 0.00000 0.00015 0.00015 2.04302 A26 1.74417 0.00000 0.00000 -0.00017 -0.00017 1.74400 A27 1.78117 0.00001 0.00000 0.00037 0.00037 1.78154 A28 2.12530 0.00000 0.00000 -0.00004 -0.00004 2.12526 A29 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A30 1.97863 0.00000 0.00000 -0.00003 -0.00003 1.97860 A31 2.10683 0.00000 0.00000 0.00000 0.00000 2.10683 A32 2.06542 0.00000 0.00000 0.00005 0.00005 2.06546 A33 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A34 1.42070 0.00001 0.00000 -0.00047 -0.00047 1.42023 D1 -1.04066 0.00000 0.00000 -0.00013 -0.00013 -1.04079 D2 -2.97161 0.00000 0.00000 -0.00009 -0.00009 -2.97171 D3 0.58403 0.00000 0.00000 0.00011 0.00011 0.58414 D4 1.91863 0.00000 0.00000 -0.00005 -0.00005 1.91858 D5 -0.01232 0.00000 0.00000 -0.00002 -0.00002 -0.01234 D6 -2.73986 0.00000 0.00000 0.00018 0.00018 -2.73968 D7 -0.00021 0.00000 0.00000 0.00043 0.00043 0.00022 D8 2.96237 0.00000 0.00000 0.00046 0.00046 2.96283 D9 -2.96272 0.00000 0.00000 0.00037 0.00037 -2.96236 D10 -0.00014 0.00000 0.00000 0.00039 0.00039 0.00025 D11 0.90945 -0.00001 0.00000 -0.00095 -0.00095 0.90851 D12 -1.23487 0.00000 0.00000 -0.00085 -0.00085 -1.23572 D13 3.05498 0.00000 0.00000 -0.00083 -0.00083 3.05415 D14 3.08861 -0.00001 0.00000 -0.00105 -0.00105 3.08756 D15 0.94428 0.00000 0.00000 -0.00096 -0.00096 0.94332 D16 -1.04905 0.00000 0.00000 -0.00094 -0.00094 -1.04999 D17 -0.00075 0.00000 0.00000 0.00110 0.00110 0.00035 D18 1.77903 0.00001 0.00000 0.00143 0.00143 1.78045 D19 0.45627 0.00000 0.00000 0.00086 0.00086 0.45713 D20 -1.78915 0.00000 0.00000 0.00108 0.00108 -1.78807 D21 1.78771 0.00000 0.00000 0.00090 0.00090 1.78861 D22 -2.71569 0.00001 0.00000 0.00122 0.00122 -2.71447 D23 2.24474 0.00000 0.00000 0.00065 0.00065 2.24539 D24 -0.00068 0.00000 0.00000 0.00087 0.00087 0.00019 D25 -1.78077 0.00000 0.00000 0.00058 0.00058 -1.78018 D26 -0.00099 0.00000 0.00000 0.00091 0.00091 -0.00008 D27 -1.32374 -0.00001 0.00000 0.00034 0.00034 -1.32340 D28 2.71402 -0.00001 0.00000 0.00056 0.00056 2.71458 D29 -0.45744 0.00000 0.00000 0.00092 0.00092 -0.45651 D30 1.32235 0.00001 0.00000 0.00124 0.00124 1.32359 D31 -0.00041 0.00000 0.00000 0.00068 0.00068 0.00027 D32 -2.24583 0.00000 0.00000 0.00090 0.00090 -2.24493 D33 -0.90817 0.00000 0.00000 -0.00090 -0.00090 -0.90907 D34 -3.08730 0.00001 0.00000 -0.00092 -0.00092 -3.08822 D35 -3.05354 0.00000 0.00000 -0.00108 -0.00108 -3.05462 D36 1.05051 0.00000 0.00000 -0.00110 -0.00110 1.04942 D37 1.23619 0.00000 0.00000 -0.00097 -0.00097 1.23522 D38 -0.94294 0.00000 0.00000 -0.00099 -0.00099 -0.94393 D39 1.04062 0.00000 0.00000 -0.00010 -0.00010 1.04052 D40 -1.91874 -0.00001 0.00000 -0.00014 -0.00014 -1.91888 D41 -0.58378 0.00000 0.00000 -0.00013 -0.00013 -0.58391 D42 2.74004 0.00000 0.00000 -0.00017 -0.00017 2.73987 D43 2.97146 0.00001 0.00000 0.00022 0.00022 2.97168 D44 0.01210 0.00000 0.00000 0.00018 0.00018 0.01228 D45 2.14192 0.00000 0.00000 0.00008 0.00008 2.14201 D46 -0.39560 0.00000 0.00000 -0.00021 -0.00021 -0.39580 D47 -1.38457 -0.00001 0.00000 -0.00025 -0.00025 -1.38481 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002224 0.001800 NO RMS Displacement 0.000543 0.001200 YES Predicted change in Energy=-6.025211D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259864 0.706192 -0.298047 2 6 0 0.386951 1.410472 0.505590 3 6 0 -1.456425 0.690178 -0.239353 4 6 0 -1.455584 -0.691594 -0.239641 5 6 0 0.388530 -1.410053 0.505696 6 6 0 1.260744 -0.704900 -0.297900 7 1 0 1.837950 1.223759 -1.063108 8 1 0 0.271600 2.480819 0.397851 9 1 0 -1.302359 1.242727 -1.158353 10 1 0 -1.974885 -1.248194 0.530401 11 1 0 0.082166 -1.040044 1.479169 12 1 0 1.839662 -1.221925 -1.062700 13 1 0 0.274456 -2.480556 0.398199 14 1 0 -1.300673 -1.243569 -1.158836 15 1 0 -1.976484 1.245768 0.530909 16 1 0 0.081455 1.040352 1.479303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379789 0.000000 3 C 2.716970 2.114663 0.000000 4 C 3.054648 2.892920 1.381772 0.000000 5 C 2.425637 2.820525 2.893082 2.114821 0.000000 6 C 1.411093 2.425678 3.054943 2.716985 1.379769 7 H 1.089669 2.145012 3.437469 3.897954 3.391007 8 H 2.147146 1.081922 2.568753 3.667937 3.894122 9 H 2.755536 2.377102 1.083331 2.146883 3.558848 10 H 3.869050 3.556317 2.149095 1.082793 2.369080 11 H 2.755868 2.654389 2.883444 2.332467 1.085548 12 H 2.153717 3.391079 3.898491 3.437634 2.145004 13 H 3.407514 3.894135 3.668239 2.569098 1.081918 14 H 3.331497 3.558416 2.146879 1.083325 2.377349 15 H 3.384119 2.369303 1.082795 2.149059 3.556306 16 H 2.158537 1.085557 2.332697 2.883902 2.654560 6 7 8 9 10 6 C 0.000000 7 H 2.153703 0.000000 8 H 3.407533 2.483557 0.000000 9 H 3.332135 3.141811 2.536137 0.000000 10 H 3.383865 4.815344 4.355434 3.083645 0.000000 11 H 2.158551 3.830243 3.688037 3.752929 2.274851 12 H 1.089670 2.445684 4.278123 3.994490 4.133937 13 H 2.147154 4.278070 4.961376 4.332670 2.568215 14 H 2.755400 3.993473 4.332018 2.486296 1.818820 15 H 3.869325 4.134161 2.568451 1.818808 2.493962 16 H 2.755917 3.095605 1.811254 2.985486 3.219688 11 12 13 14 15 11 H 0.000000 12 H 3.095638 0.000000 13 H 1.811228 2.483596 0.000000 14 H 2.985421 3.141881 2.536833 0.000000 15 H 3.219033 4.815815 4.355437 3.083628 0.000000 16 H 2.080396 3.830270 3.688201 3.753179 2.275249 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 1.259540 0.706689 -0.285104 2 6 0 0.378258 1.410594 0.509678 3 6 0 -1.457197 0.689575 -0.253888 4 6 0 -1.455794 -0.692197 -0.254200 5 6 0 0.380978 -1.409930 0.509734 6 6 0 1.260990 -0.704403 -0.284982 7 1 0 1.845126 1.224510 -1.044268 8 1 0 0.263570 2.480897 0.400803 9 1 0 -1.294067 1.242210 -1.171270 10 1 0 -1.982632 -1.249028 0.510537 11 1 0 0.064634 -1.040073 1.480068 12 1 0 1.847823 -1.221172 -1.043899 13 1 0 0.268430 -2.480477 0.401064 14 1 0 -1.291370 -1.244084 -1.171794 15 1 0 -1.985245 1.244933 0.511088 16 1 0 0.063079 1.040323 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991897 3.8661296 2.4556064 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 144.0470273095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 -0.000011 -0.000510 Ang= -0.06 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860198465 A.U. after 10 cycles NFock= 9 Conv=0.89D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020190 0.000038116 0.000015620 2 6 0.000027851 -0.000011160 -0.000011989 3 6 -0.000000994 -0.000038415 -0.000008579 4 6 -0.000004781 0.000031019 -0.000004523 5 6 0.000021954 0.000009301 -0.000005154 6 6 -0.000020064 -0.000030228 0.000011214 7 1 0.000003424 0.000001862 0.000003445 8 1 0.000000389 -0.000000938 -0.000000402 9 1 -0.000008217 -0.000000046 -0.000000999 10 1 -0.000011506 0.000002058 -0.000007586 11 1 0.000015993 -0.000002433 0.000012710 12 1 0.000000484 -0.000001153 0.000000842 13 1 -0.000001247 0.000002287 -0.000005116 14 1 -0.000006584 -0.000002213 0.000000296 15 1 -0.000000931 0.000001400 -0.000002543 16 1 0.000004419 0.000000543 0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038415 RMS 0.000013366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032858 RMS 0.000005995 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08201 0.00181 0.00813 0.00912 0.01044 Eigenvalues --- 0.01333 0.01412 0.01587 0.01678 0.01912 Eigenvalues --- 0.02115 0.02445 0.02648 0.02922 0.03403 Eigenvalues --- 0.03535 0.04144 0.04669 0.05067 0.05517 Eigenvalues --- 0.05988 0.06217 0.06966 0.08141 0.09241 Eigenvalues --- 0.10754 0.10971 0.12153 0.21745 0.22624 Eigenvalues --- 0.24365 0.26077 0.26429 0.27098 0.27196 Eigenvalues --- 0.27310 0.27690 0.27894 0.39855 0.60235 Eigenvalues --- 0.61707 0.67986 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D41 1 -0.54308 -0.50922 0.21858 0.20209 -0.19369 D42 A34 D28 D22 R2 1 -0.17883 -0.17600 -0.15559 0.15104 -0.14132 RFO step: Lambda0=4.616712027D-09 Lambda=-2.53504904D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009191 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00003 -0.00003 2.60740 R2 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R4 3.99613 0.00001 0.00000 0.00007 0.00007 3.99620 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40816 0.00001 0.00000 0.00006 0.00006 4.40822 R11 3.99643 0.00001 0.00000 -0.00013 -0.00013 3.99631 R12 2.04618 0.00000 0.00000 0.00000 0.00000 2.04619 R13 4.40772 0.00001 0.00000 0.00043 0.00043 4.40815 R14 2.04719 0.00000 0.00000 0.00001 0.00001 2.04719 R15 2.60739 -0.00002 0.00000 0.00000 0.00000 2.60739 R16 2.05139 0.00000 0.00000 0.00002 0.00002 2.05140 R17 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29885 0.00001 0.00000 0.00066 0.00066 4.29950 A1 2.10686 0.00000 0.00000 -0.00003 -0.00003 2.10684 A2 2.09684 0.00000 0.00000 0.00002 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 1.74411 0.00000 0.00000 -0.00003 -0.00003 1.74408 A5 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A6 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A7 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A8 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A9 1.91789 0.00000 0.00000 0.00005 0.00005 1.91793 A10 1.57193 0.00000 0.00000 0.00009 0.00009 1.57202 A11 1.56410 0.00000 0.00000 -0.00010 -0.00010 1.56400 A12 2.10573 0.00000 0.00000 0.00001 0.00001 2.10573 A13 2.11011 0.00000 0.00000 0.00001 0.00001 2.11012 A14 1.72123 0.00000 0.00000 0.00003 0.00003 1.72126 A15 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 A16 2.04281 0.00000 0.00000 0.00008 0.00008 2.04289 A17 1.28232 0.00000 0.00000 -0.00009 -0.00009 1.28223 A18 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A19 2.11017 0.00000 0.00000 -0.00002 -0.00002 2.11015 A20 1.72100 0.00000 0.00000 -0.00003 -0.00003 1.72097 A21 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A22 1.56373 0.00000 0.00000 0.00011 0.00011 1.56384 A23 1.57205 0.00000 0.00000 0.00006 0.00006 1.57211 A24 1.99334 0.00000 0.00000 -0.00004 -0.00004 1.99330 A25 2.04302 0.00000 0.00000 0.00002 0.00002 2.04304 A26 1.74400 0.00000 0.00000 -0.00004 -0.00004 1.74397 A27 1.78154 0.00000 0.00000 -0.00018 -0.00018 1.78136 A28 2.12526 0.00000 0.00000 -0.00002 -0.00002 2.12525 A29 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A30 1.97860 0.00000 0.00000 0.00000 0.00000 1.97861 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 1.42023 0.00000 0.00000 -0.00026 -0.00026 1.41998 D1 -1.04079 0.00000 0.00000 0.00012 0.00012 -1.04067 D2 -2.97171 0.00000 0.00000 0.00006 0.00006 -2.97164 D3 0.58414 0.00000 0.00000 0.00009 0.00009 0.58423 D4 1.91858 0.00000 0.00000 0.00015 0.00015 1.91873 D5 -0.01234 0.00000 0.00000 0.00010 0.00010 -0.01224 D6 -2.73968 0.00000 0.00000 0.00013 0.00013 -2.73955 D7 0.00022 0.00000 0.00000 -0.00016 -0.00016 0.00006 D8 2.96283 0.00000 0.00000 -0.00015 -0.00015 2.96267 D9 -2.96236 0.00000 0.00000 -0.00020 -0.00020 -2.96256 D10 0.00025 0.00000 0.00000 -0.00019 -0.00019 0.00006 D11 0.90851 0.00000 0.00000 0.00001 0.00001 0.90852 D12 -1.23572 0.00000 0.00000 -0.00004 -0.00004 -1.23577 D13 3.05415 0.00000 0.00000 -0.00001 -0.00001 3.05414 D14 3.08756 0.00000 0.00000 0.00003 0.00003 3.08758 D15 0.94332 0.00000 0.00000 -0.00003 -0.00003 0.94330 D16 -1.04999 0.00000 0.00000 0.00000 0.00000 -1.04999 D17 0.00035 0.00000 0.00000 0.00000 0.00000 0.00035 D18 1.78045 0.00000 0.00000 0.00010 0.00010 1.78055 D19 0.45713 0.00000 0.00000 -0.00004 -0.00004 0.45709 D20 -1.78807 0.00000 0.00000 -0.00005 -0.00005 -1.78812 D21 1.78861 0.00000 0.00000 0.00015 0.00015 1.78876 D22 -2.71447 0.00000 0.00000 0.00025 0.00025 -2.71422 D23 2.24539 0.00000 0.00000 0.00011 0.00011 2.24550 D24 0.00019 0.00000 0.00000 0.00010 0.00010 0.00029 D25 -1.78018 0.00000 0.00000 0.00010 0.00010 -1.78008 D26 -0.00008 0.00000 0.00000 0.00020 0.00020 0.00012 D27 -1.32340 0.00000 0.00000 0.00006 0.00006 -1.32335 D28 2.71458 0.00000 0.00000 0.00005 0.00005 2.71463 D29 -0.45651 0.00000 0.00000 0.00001 0.00001 -0.45650 D30 1.32359 0.00000 0.00000 0.00011 0.00011 1.32370 D31 0.00027 0.00000 0.00000 -0.00003 -0.00003 0.00024 D32 -2.24493 0.00000 0.00000 -0.00004 -0.00004 -2.24497 D33 -0.90907 0.00000 0.00000 -0.00005 -0.00005 -0.90912 D34 -3.08822 0.00000 0.00000 0.00004 0.00004 -3.08818 D35 -3.05462 0.00000 0.00000 -0.00006 -0.00006 -3.05468 D36 1.04942 0.00000 0.00000 0.00003 0.00003 1.04944 D37 1.23522 0.00000 0.00000 -0.00002 -0.00002 1.23520 D38 -0.94393 0.00000 0.00000 0.00006 0.00006 -0.94386 D39 1.04052 0.00000 0.00000 0.00018 0.00018 1.04070 D40 -1.91888 0.00000 0.00000 0.00017 0.00017 -1.91871 D41 -0.58391 0.00000 0.00000 -0.00014 -0.00014 -0.58405 D42 2.73987 0.00000 0.00000 -0.00014 -0.00014 2.73973 D43 2.97168 0.00000 0.00000 -0.00007 -0.00007 2.97161 D44 0.01228 0.00000 0.00000 -0.00008 -0.00008 0.01220 D45 2.14201 0.00000 0.00000 0.00010 0.00010 2.14210 D46 -0.39580 0.00000 0.00000 0.00004 0.00004 -0.39577 D47 -1.38481 0.00000 0.00000 0.00003 0.00003 -1.38478 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000378 0.001800 YES RMS Displacement 0.000092 0.001200 YES Predicted change in Energy=-1.036690D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,11) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,11) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9584 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7648 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0612 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.367 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8867 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0651 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6165 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6493 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9004 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6193 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2082 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0445 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4715 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.888 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.9039 -DE/DX = 0.0 ! ! A20 A(3,4,11) 98.606 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.6494 -DE/DX = 0.0 ! ! A22 A(5,4,10) 89.5951 -DE/DX = 0.0 ! ! A23 A(5,4,14) 90.0716 -DE/DX = 0.0 ! ! A24 A(10,4,14) 114.2101 -DE/DX = 0.0 ! ! A25 A(11,4,14) 117.0565 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.924 -DE/DX = 0.0 ! ! A27 A(4,5,13) 102.0745 -DE/DX = 0.0 ! ! A28 A(6,5,11) 121.7687 -DE/DX = 0.0 ! ! A29 A(6,5,13) 120.9612 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3656 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3422 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1411 -DE/DX = 0.0 ! ! A34 A(5,11,10) 81.3733 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6326 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.2663 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 33.4688 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9266 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7071 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -156.972 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0126 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7576 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7306 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0144 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0537 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -70.8018 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 174.9899 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 176.9039 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 54.0485 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -60.1598 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.02 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.0124 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 26.1916 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.4489 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 102.4798 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -155.5278 -DE/DX = 0.0 ! ! D23 D(9,3,4,11) 128.6513 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 0.0109 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -101.997 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -0.0046 -DE/DX = 0.0 ! ! D27 D(15,3,4,11) -75.8254 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 155.5341 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) -26.1563 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 75.8361 -DE/DX = 0.0 ! ! D31 D(16,3,4,11) 0.0152 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -128.6252 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -52.0858 -DE/DX = 0.0 ! ! D34 D(3,4,5,13) -176.9417 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -175.017 -DE/DX = 0.0 ! ! D36 D(10,4,5,13) 60.1271 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 70.7729 -DE/DX = 0.0 ! ! D38 D(14,4,5,13) -54.0831 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 59.6173 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) -109.9438 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -33.4557 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 156.9832 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 170.2645 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) 0.7034 -DE/DX = 0.0 ! ! D45 D(6,5,11,10) 122.7279 -DE/DX = 0.0 ! ! D46 D(10,5,11,4) -22.6779 -DE/DX = 0.0 ! ! D47 D(13,5,11,10) -79.344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.259864 0.706192 -0.298047 2 6 0 0.386951 1.410472 0.505590 3 6 0 -1.456425 0.690178 -0.239353 4 6 0 -1.455584 -0.691594 -0.239641 5 6 0 0.388530 -1.410053 0.505696 6 6 0 1.260744 -0.704900 -0.297900 7 1 0 1.837950 1.223759 -1.063108 8 1 0 0.271600 2.480819 0.397851 9 1 0 -1.302359 1.242727 -1.158353 10 1 0 -1.974885 -1.248194 0.530401 11 1 0 0.082166 -1.040044 1.479169 12 1 0 1.839662 -1.221925 -1.062700 13 1 0 0.274456 -2.480556 0.398199 14 1 0 -1.300673 -1.243569 -1.158836 15 1 0 -1.976484 1.245768 0.530909 16 1 0 0.081455 1.040352 1.479303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379789 0.000000 3 C 2.716970 2.114663 0.000000 4 C 3.054648 2.892920 1.381772 0.000000 5 C 2.425637 2.820525 2.893082 2.114821 0.000000 6 C 1.411093 2.425678 3.054943 2.716985 1.379769 7 H 1.089669 2.145012 3.437469 3.897954 3.391007 8 H 2.147146 1.081922 2.568753 3.667937 3.894122 9 H 2.755536 2.377102 1.083331 2.146883 3.558848 10 H 3.869050 3.556317 2.149095 1.082793 2.369080 11 H 2.755868 2.654389 2.883444 2.332467 1.085548 12 H 2.153717 3.391079 3.898491 3.437634 2.145004 13 H 3.407514 3.894135 3.668239 2.569098 1.081918 14 H 3.331497 3.558416 2.146879 1.083325 2.377349 15 H 3.384119 2.369303 1.082795 2.149059 3.556306 16 H 2.158537 1.085557 2.332697 2.883902 2.654560 6 7 8 9 10 6 C 0.000000 7 H 2.153703 0.000000 8 H 3.407533 2.483557 0.000000 9 H 3.332135 3.141811 2.536137 0.000000 10 H 3.383865 4.815344 4.355434 3.083645 0.000000 11 H 2.158551 3.830243 3.688037 3.752929 2.274851 12 H 1.089670 2.445684 4.278123 3.994490 4.133937 13 H 2.147154 4.278070 4.961376 4.332670 2.568215 14 H 2.755400 3.993473 4.332018 2.486296 1.818820 15 H 3.869325 4.134161 2.568451 1.818808 2.493962 16 H 2.755917 3.095605 1.811254 2.985486 3.219688 11 12 13 14 15 11 H 0.000000 12 H 3.095638 0.000000 13 H 1.811228 2.483596 0.000000 14 H 2.985421 3.141881 2.536833 0.000000 15 H 3.219033 4.815815 4.355437 3.083628 0.000000 16 H 2.080396 3.830270 3.688201 3.753179 2.275249 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 1.259540 0.706689 -0.285104 2 6 0 0.378258 1.410594 0.509678 3 6 0 -1.457197 0.689575 -0.253888 4 6 0 -1.455794 -0.692197 -0.254200 5 6 0 0.380978 -1.409930 0.509734 6 6 0 1.260990 -0.704403 -0.284982 7 1 0 1.845126 1.224510 -1.044268 8 1 0 0.263570 2.480897 0.400803 9 1 0 -1.294067 1.242210 -1.171270 10 1 0 -1.982632 -1.249028 0.510537 11 1 0 0.064634 -1.040073 1.480068 12 1 0 1.847823 -1.221172 -1.043899 13 1 0 0.268430 -2.480477 0.401064 14 1 0 -1.291370 -1.244084 -1.171794 15 1 0 -1.985245 1.244933 0.511088 16 1 0 0.063079 1.040323 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991897 3.8661296 2.4556064 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30399 0.28789 -0.26961 -0.18320 2 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01588 3 1PY -0.06860 0.06947 0.20457 0.20380 -0.12117 4 1PZ 0.05900 -0.01160 0.06469 0.17736 -0.00871 5 2 C 1S 0.34936 -0.08921 0.47061 0.36867 -0.04135 6 1PX 0.04155 -0.11787 0.05603 -0.05855 -0.16481 7 1PY -0.09842 0.03971 0.01117 0.08488 0.02293 8 1PZ -0.05784 0.03546 -0.05757 0.12102 0.05070 9 3 C 1S 0.27704 0.50619 0.11927 -0.12803 0.40900 10 1PX 0.04600 -0.04468 0.03276 0.05731 -0.03723 11 1PY -0.06281 -0.14404 0.08523 0.08322 0.27839 12 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 13 4 C 1S 0.27705 0.50614 -0.11946 -0.12808 -0.40898 14 1PX 0.04587 -0.04498 -0.03289 0.05746 0.03663 15 1PY 0.06290 0.14398 0.08511 -0.08310 0.27847 16 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00323 17 5 C 1S 0.34936 -0.08939 -0.47055 0.36870 0.04133 18 1PX 0.04137 -0.11781 -0.05601 -0.05842 0.16479 19 1PY 0.09850 -0.03993 0.01107 -0.08499 0.02321 20 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05070 21 6 C 1S 0.42077 -0.30411 -0.28778 -0.26959 0.18324 22 1PX -0.08926 -0.01576 0.08292 -0.14970 0.01617 23 1PY 0.06843 -0.06943 0.20474 -0.20409 -0.12115 24 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00870 25 7 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11910 26 8 H 1S 0.12145 -0.01624 0.22682 0.21651 0.00736 27 9 H 1S 0.11893 0.19664 0.08206 -0.05941 0.27195 28 10 H 1S 0.11322 0.21066 -0.07939 -0.01905 -0.28970 29 11 H 1S 0.16155 -0.00774 -0.17524 0.23630 -0.03402 30 12 H 1S 0.13872 -0.12367 -0.13516 -0.18304 0.11915 31 13 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00733 32 14 H 1S 0.11893 0.19660 -0.08211 -0.05946 -0.27193 33 15 H 1S 0.11321 0.21070 0.07928 -0.01905 0.28970 34 16 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01991 -0.01974 2 1PX 0.07028 0.12992 0.20769 0.18674 0.14012 3 1PY 0.16667 0.29736 -0.03779 -0.28594 0.05537 4 1PZ -0.11744 -0.23166 -0.13231 -0.16013 -0.07069 5 2 C 1S -0.23981 0.06010 -0.00919 -0.00425 0.02882 6 1PX 0.14998 0.01518 -0.08318 -0.24100 -0.00974 7 1PY -0.11905 0.34623 0.09868 0.04797 0.04870 8 1PZ -0.25302 -0.15540 0.15884 0.30675 0.14796 9 3 C 1S 0.14381 0.01033 -0.00306 -0.02075 0.02208 10 1PX -0.03195 -0.00567 -0.20023 0.10971 0.11627 11 1PY 0.09364 0.09569 0.04437 0.19102 -0.56126 12 1PZ -0.04965 -0.13632 0.42617 -0.22196 -0.03002 13 4 C 1S -0.14384 0.01039 -0.00305 -0.02077 0.02205 14 1PX 0.03171 -0.00550 -0.20016 0.11011 0.11510 15 1PY 0.09372 -0.09568 -0.04498 -0.19068 0.56151 16 1PZ 0.04979 -0.13633 0.42614 -0.22202 -0.02984 17 5 C 1S 0.23980 0.06012 -0.00927 -0.00421 0.02875 18 1PX -0.14984 0.01589 -0.08307 -0.24098 -0.00979 19 1PY -0.11930 -0.34622 -0.09884 -0.04834 -0.04938 20 1PZ 0.25299 -0.15532 0.15875 0.30674 0.14784 21 6 C 1S -0.28058 0.00136 0.02507 -0.01989 -0.01981 22 1PX -0.07064 0.13054 0.20766 0.18616 0.14048 23 1PY 0.16658 -0.29712 0.03818 0.28629 -0.05512 24 1PZ 0.11735 -0.23158 -0.13237 -0.16014 -0.07095 25 7 H 1S 0.25961 0.24391 0.13830 0.04722 0.10211 26 8 H 1S -0.18742 0.26313 0.05774 0.03527 0.03366 27 9 H 1S 0.12472 0.11915 -0.24208 0.19875 -0.17007 28 10 H 1S -0.07764 -0.02117 0.28216 -0.07454 -0.25524 29 11 H 1S 0.24391 -0.14806 0.10458 0.23685 0.10519 30 12 H 1S -0.25959 0.24389 0.13837 0.04721 0.10232 31 13 H 1S 0.18743 0.26313 0.05774 0.03525 0.03414 32 14 H 1S -0.12480 0.11916 -0.24208 0.19873 -0.17003 33 15 H 1S 0.07769 -0.02124 0.28215 -0.07456 -0.25519 34 16 H 1S -0.24392 -0.14808 0.10465 0.23681 0.10543 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06369 0.02313 -0.06555 0.04696 -0.02029 2 1PX 0.14280 0.28470 -0.25093 0.04274 -0.14716 3 1PY 0.00420 0.18501 -0.02558 -0.38709 0.00516 4 1PZ -0.20147 0.27604 0.20689 0.19832 0.13768 5 2 C 1S -0.05073 -0.00708 0.05267 0.00573 0.01051 6 1PX -0.08803 0.31288 0.11397 0.07379 0.10601 7 1PY 0.48463 -0.04581 0.01148 0.33001 0.05713 8 1PZ -0.11759 0.22644 -0.29456 -0.03733 -0.23681 9 3 C 1S -0.02234 0.01004 0.00110 0.00357 0.00034 10 1PX 0.00043 -0.30338 0.11900 -0.16819 -0.15854 11 1PY -0.00391 0.03394 0.00205 -0.10878 0.00073 12 1PZ -0.04540 -0.18943 -0.27000 -0.04932 0.37572 13 4 C 1S 0.02234 0.01007 -0.00110 0.00360 -0.00035 14 1PX -0.00010 -0.30312 -0.11935 -0.16848 0.15854 15 1PY -0.00312 -0.03448 0.00164 0.10844 0.00122 16 1PZ 0.04557 -0.18971 0.26979 -0.04913 -0.37570 17 5 C 1S 0.05076 -0.00694 -0.05270 0.00575 -0.01050 18 1PX 0.08684 0.31285 -0.11373 0.07453 -0.10614 19 1PY 0.48477 0.04675 0.01133 -0.32983 0.05676 20 1PZ 0.11760 0.22626 0.29472 -0.03741 0.23675 21 6 C 1S 0.06364 0.02307 0.06560 0.04694 0.02031 22 1PX -0.14281 0.28467 0.25138 0.04178 0.14724 23 1PY 0.00391 -0.18433 -0.02523 0.38721 0.00561 24 1PZ 0.20117 0.27647 -0.20643 0.19838 -0.13752 25 7 H 1S 0.12702 0.05460 -0.27259 -0.22243 -0.16201 26 8 H 1S 0.34738 -0.08480 0.05375 0.26972 0.06268 27 9 H 1S 0.02432 0.09162 0.19990 -0.03127 -0.27938 28 10 H 1S 0.03480 0.02489 0.20550 -0.00877 -0.28236 29 11 H 1S 0.18674 0.09118 0.20044 -0.15857 0.18450 30 12 H 1S -0.12688 0.05422 0.27260 -0.22257 0.16191 31 13 H 1S -0.34731 -0.08493 -0.05382 0.26971 -0.06250 32 14 H 1S -0.02468 0.09179 -0.19980 -0.03138 0.27938 33 15 H 1S -0.03514 0.02512 -0.20547 -0.00889 0.28237 34 16 H 1S -0.18664 0.09130 -0.20041 -0.15845 -0.18460 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S 0.00051 0.00638 -0.00427 0.01678 0.05367 2 1PX -0.20454 0.34301 -0.22912 0.34343 0.30374 3 1PY -0.03538 0.02242 -0.04760 0.00963 0.00325 4 1PZ -0.25234 0.29809 -0.20922 0.29230 0.29853 5 2 C 1S 0.05726 -0.04483 -0.08127 -0.01827 0.04927 6 1PX -0.46760 0.03796 0.47968 -0.02987 -0.34791 7 1PY -0.16026 0.03924 0.14514 0.00649 -0.09856 8 1PZ -0.26466 -0.04092 0.28363 -0.02133 -0.17994 9 3 C 1S -0.02513 0.07527 0.04529 0.07014 -0.05848 10 1PX 0.22075 0.47594 0.21364 0.48727 -0.34844 11 1PY -0.02190 0.10055 0.04229 0.07076 -0.05662 12 1PZ 0.11007 0.18516 0.09066 0.19709 -0.14648 13 4 C 1S 0.02603 0.07494 0.04539 -0.07003 0.05844 14 1PX -0.21507 0.47874 0.21453 -0.48712 0.34848 15 1PY -0.02354 -0.09938 -0.04199 0.06976 -0.05595 16 1PZ -0.10785 0.18647 0.09102 -0.19697 0.14646 17 5 C 1S -0.05777 -0.04412 -0.08128 0.01816 -0.04921 18 1PX 0.46831 0.03253 0.47988 0.03061 0.34798 19 1PY -0.15974 -0.03729 -0.14414 0.00636 -0.09778 20 1PZ 0.26437 -0.04411 0.28382 0.02177 0.18000 21 6 C 1S -0.00043 0.00636 -0.00424 -0.01677 -0.05367 22 1PX 0.20866 0.34045 -0.22870 -0.34373 -0.30365 23 1PY -0.03516 -0.02124 0.04708 0.00894 0.00257 24 1PZ 0.25593 0.29515 -0.20890 -0.29270 -0.29860 25 7 H 1S 0.05368 -0.00694 -0.03354 -0.01103 -0.00103 26 8 H 1S -0.04125 0.00895 0.00710 -0.00187 0.02127 27 9 H 1S -0.07555 0.02395 0.04279 -0.03124 0.00193 28 10 H 1S 0.05224 0.00980 0.04852 0.04307 0.00080 29 11 H 1S -0.00719 -0.09703 0.01194 0.07275 0.01730 30 12 H 1S -0.05373 -0.00637 -0.03353 0.01093 0.00101 31 13 H 1S 0.04135 0.00850 0.00710 0.00184 -0.02126 32 14 H 1S 0.07580 0.02304 0.04270 0.03128 -0.00193 33 15 H 1S -0.05208 0.01038 0.04856 -0.04301 -0.00081 34 16 H 1S 0.00602 -0.09708 0.01207 -0.07274 -0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.14339 0.07221 0.00621 0.02410 -0.24211 2 1PX -0.05775 -0.29673 -0.00657 -0.00118 0.07253 3 1PY 0.56918 0.06197 -0.03704 0.01716 -0.15064 4 1PZ 0.04732 0.29523 -0.00635 0.00455 -0.06976 5 2 C 1S -0.03957 -0.14404 0.02924 -0.01860 0.14550 6 1PX -0.13025 -0.22034 0.00108 -0.00922 0.10982 7 1PY 0.22581 0.08907 0.00188 0.04002 -0.40389 8 1PZ 0.02704 0.31192 0.00555 -0.01835 0.07984 9 3 C 1S -0.01087 0.00309 -0.20510 -0.02532 0.01619 10 1PX -0.00025 0.01141 -0.06912 0.17205 0.00049 11 1PY 0.02359 0.00192 0.62748 -0.01980 0.01630 12 1PZ -0.00048 -0.00453 -0.02507 -0.39939 -0.04774 13 4 C 1S 0.01089 0.00311 0.20523 -0.02457 0.01628 14 1PX 0.00019 0.01143 0.06712 0.17231 0.00053 15 1PY 0.02358 -0.00181 0.62751 0.02284 -0.01615 16 1PZ 0.00049 -0.00454 0.02696 -0.39921 -0.04774 17 5 C 1S 0.03958 -0.14401 -0.02919 -0.01879 0.14535 18 1PX 0.12977 -0.22019 -0.00104 -0.00918 0.10880 19 1PY 0.22605 -0.08945 0.00198 -0.04001 0.40407 20 1PZ -0.02701 0.31181 -0.00553 -0.01828 0.07998 21 6 C 1S 0.14340 0.07209 -0.00625 0.02414 -0.24187 22 1PX 0.05657 -0.29666 0.00668 -0.00119 0.07207 23 1PY 0.56928 -0.06259 -0.03699 -0.01734 0.15077 24 1PZ -0.04739 0.29513 0.00632 0.00462 -0.06963 25 7 H 1S -0.11077 0.31073 0.01452 -0.02076 0.16611 26 8 H 1S -0.24692 0.04559 -0.02655 -0.02834 0.29813 27 9 H 1S -0.00329 -0.00749 -0.16594 -0.36608 -0.06341 28 10 H 1S 0.00906 0.00539 0.16462 0.41276 0.02799 29 11 H 1S -0.07523 -0.20584 0.01954 0.03868 -0.28616 30 12 H 1S 0.11079 0.31076 -0.01452 -0.02083 0.16610 31 13 H 1S 0.24691 0.04555 0.02661 -0.02817 0.29821 32 14 H 1S 0.00327 -0.00747 0.16738 -0.36533 -0.06341 33 15 H 1S -0.00908 0.00535 -0.16631 0.41209 0.02799 34 16 H 1S 0.07519 -0.20589 -0.01961 0.03864 -0.28605 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35221 0.34017 -0.00613 -0.07379 0.15140 2 1PX 0.24860 0.13169 0.05833 -0.04258 -0.07835 3 1PY -0.03089 -0.05524 -0.03317 -0.00479 -0.28455 4 1PZ -0.17387 -0.15566 -0.08055 0.07043 0.10167 5 2 C 1S 0.21335 -0.16688 0.39966 -0.00828 0.18654 6 1PX 0.23197 0.01931 -0.04602 -0.01077 -0.05120 7 1PY -0.03840 0.11581 0.14276 -0.01535 0.36968 8 1PZ -0.34137 -0.15131 0.14478 -0.01115 -0.00784 9 3 C 1S 0.00713 -0.08905 0.09926 -0.47074 0.02682 10 1PX -0.01921 0.03849 -0.02255 0.13192 0.00499 11 1PY -0.00767 0.02386 0.06790 0.03123 -0.04025 12 1PZ -0.00269 -0.01452 -0.01962 -0.06233 -0.02910 13 4 C 1S -0.00713 0.08908 0.09920 0.47080 -0.02682 14 1PX 0.01918 -0.03853 -0.02242 -0.13193 -0.00493 15 1PY -0.00763 0.02376 -0.06796 0.03088 -0.04028 16 1PZ 0.00282 0.01454 -0.01953 0.06230 0.02911 17 5 C 1S -0.21345 0.16675 0.39961 0.00830 -0.18666 18 1PX -0.23211 -0.01956 -0.04580 0.01076 0.05051 19 1PY -0.03907 0.11582 -0.14268 -0.01538 0.36985 20 1PZ 0.34132 0.15112 0.14480 0.01119 0.00771 21 6 C 1S 0.35237 -0.34024 -0.00634 0.07383 -0.15144 22 1PX -0.24867 -0.13163 0.05825 0.04259 0.07894 23 1PY -0.03146 -0.05543 0.03314 -0.00474 -0.28439 24 1PZ 0.17395 0.15570 -0.08046 -0.07042 -0.10159 25 7 H 1S 0.04827 -0.39971 -0.05187 0.11430 0.11029 26 8 H 1S -0.14864 -0.00138 -0.38454 0.00009 -0.43417 27 9 H 1S -0.00433 0.03599 -0.10361 0.25300 -0.01884 28 10 H 1S 0.00306 -0.07172 -0.07826 -0.40771 -0.02321 29 11 H 1S -0.20131 -0.31406 -0.32117 0.00308 0.02473 30 12 H 1S -0.04830 0.39982 -0.05171 -0.11433 -0.11024 31 13 H 1S 0.14844 0.00147 -0.38440 -0.00015 0.43432 32 14 H 1S 0.00446 -0.03601 -0.10350 -0.25310 0.01886 33 15 H 1S -0.00317 0.07171 -0.07821 0.40770 0.02317 34 16 H 1S 0.20143 0.31426 -0.32114 -0.00309 -0.02462 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29824 0.01267 0.01765 0.06276 2 1PX -0.06783 -0.01014 0.03864 0.19788 3 1PY -0.24348 -0.02367 0.01515 0.05224 4 1PZ 0.12827 0.01390 -0.02883 -0.26126 5 2 C 1S 0.09242 -0.00076 0.10182 0.31160 6 1PX 0.12647 -0.00483 -0.04622 -0.02338 7 1PY 0.14331 0.02434 -0.01145 -0.08962 8 1PZ -0.22870 -0.01022 0.05709 0.17358 9 3 C 1S -0.04517 -0.10890 -0.35885 -0.06469 10 1PX 0.00384 -0.16382 0.05316 -0.01037 11 1PY -0.03327 0.00398 -0.27287 -0.01613 12 1PZ 0.00742 0.45132 0.04574 -0.00112 13 4 C 1S -0.04518 0.10621 -0.35953 0.06489 14 1PX 0.00373 0.16424 0.05130 0.01038 15 1PY 0.03329 0.00657 0.27297 -0.01628 16 1PZ 0.00752 -0.45100 0.04925 0.00108 17 5 C 1S 0.09241 0.00163 0.10162 -0.31173 18 1PX 0.12684 0.00444 -0.04627 0.02368 19 1PY -0.14315 0.02438 0.01120 -0.08964 20 1PZ -0.22867 0.01062 0.05690 -0.17363 21 6 C 1S -0.29814 -0.01260 0.01764 -0.06277 22 1PX -0.06833 0.01049 0.03846 -0.19807 23 1PY 0.24341 -0.02371 -0.01489 0.05190 24 1PZ 0.12814 -0.01411 -0.02854 0.26125 25 7 H 1S 0.39644 0.01077 -0.05158 -0.28372 26 8 H 1S -0.19917 -0.02464 -0.06159 -0.10416 27 9 H 1S 0.04568 0.42768 0.37266 0.05662 28 10 H 1S 0.04090 0.27236 0.33032 -0.05605 29 11 H 1S 0.17202 -0.01647 -0.12829 0.38448 30 12 H 1S 0.39632 -0.01110 -0.05127 0.28376 31 13 H 1S -0.19920 0.02404 -0.06164 0.10422 32 14 H 1S 0.04577 -0.42493 0.37580 -0.05683 33 15 H 1S 0.04095 -0.26983 0.33244 0.05584 34 16 H 1S 0.17195 0.01548 -0.12861 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05275 1.00952 3 1PY 0.02904 0.02695 0.99314 4 1PZ -0.03461 -0.00520 -0.02304 1.05071 5 2 C 1S 0.29852 -0.36433 0.23849 0.25174 1.12398 6 1PX 0.33426 0.19582 0.30693 0.62775 -0.03121 7 1PY -0.25580 0.34442 -0.06590 -0.12711 0.03046 8 1PZ -0.27035 0.51678 -0.18024 0.07685 0.03544 9 3 C 1S -0.00181 0.02102 0.00431 0.02367 0.01373 10 1PX -0.00221 -0.00769 0.00047 -0.01323 0.13451 11 1PY -0.00068 0.02388 0.00601 0.02094 0.01955 12 1PZ 0.00571 0.00271 0.00784 0.00324 0.04804 13 4 C 1S -0.00625 0.03931 0.00583 0.02947 -0.00427 14 1PX -0.01329 0.21620 0.02345 0.17257 -0.03245 15 1PY 0.00011 -0.02910 -0.00579 -0.02445 0.00089 16 1PZ -0.00548 0.08628 0.01119 0.06741 -0.01398 17 5 C 1S -0.00277 -0.00710 0.00747 -0.01580 -0.03375 18 1PX -0.00239 0.00220 0.02564 -0.02080 0.04140 19 1PY -0.01312 -0.01878 0.01553 -0.00116 -0.02941 20 1PZ -0.00890 -0.01477 -0.00071 -0.01489 0.01851 21 6 C 1S 0.28491 0.01708 -0.48755 0.03093 -0.00276 22 1PX 0.01608 0.36974 -0.01251 0.24236 -0.00708 23 1PY 0.48759 0.01465 -0.64804 0.01686 -0.00749 24 1PZ 0.03085 0.24246 -0.01618 0.31148 -0.01581 25 7 H 1S 0.56720 0.42510 0.38045 -0.56418 -0.01270 26 8 H 1S -0.01343 0.01605 -0.00250 -0.00266 0.55287 27 9 H 1S 0.00072 0.02825 0.00432 0.02080 0.00667 28 10 H 1S 0.00204 -0.00864 -0.00213 -0.00718 0.00897 29 11 H 1S -0.01653 -0.03883 0.01704 -0.03439 0.00452 30 12 H 1S -0.01954 -0.00767 0.01994 -0.01000 0.03982 31 13 H 1S 0.04892 0.00316 -0.06704 0.00972 0.01343 32 14 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00881 33 15 H 1S 0.00802 0.03159 0.00799 0.03352 -0.00044 34 16 H 1S 0.00167 0.02994 -0.00604 0.00068 0.55216 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00282 1.08813 8 1PZ -0.02433 -0.04795 1.07116 9 3 C 1S -0.10895 -0.04836 -0.06669 1.11901 10 1PX -0.39955 -0.14943 -0.22189 -0.01118 1.02287 11 1PY -0.08614 -0.01755 -0.05010 0.05837 -0.00965 12 1PZ -0.17373 -0.05812 -0.09424 -0.00606 -0.03899 13 4 C 1S -0.00869 0.00407 -0.01254 0.30556 0.07443 14 1PX 0.00863 0.00737 -0.01819 0.07346 0.66172 15 1PY 0.02250 0.01021 0.01453 0.49439 -0.05047 16 1PZ 0.00302 0.00282 -0.00980 0.03039 0.22473 17 5 C 1S 0.04135 0.02950 0.01849 -0.00427 -0.03245 18 1PX -0.22928 -0.07248 -0.12795 -0.00868 0.00871 19 1PY 0.07196 0.02695 0.04443 -0.00409 -0.00740 20 1PZ -0.12800 -0.04473 -0.11513 -0.01256 -0.01816 21 6 C 1S -0.00243 0.01311 -0.00891 -0.00624 -0.01330 22 1PX 0.00222 0.01873 -0.01477 0.03932 0.21610 23 1PY -0.02567 0.01552 0.00068 -0.00574 -0.02295 24 1PZ -0.02078 0.00111 -0.01488 0.02948 0.17252 25 7 H 1S -0.01420 0.00701 0.02011 0.00421 0.02530 26 8 H 1S -0.07356 0.80665 -0.10565 -0.00498 -0.00256 27 9 H 1S -0.01391 -0.00273 -0.01082 0.55445 0.14393 28 10 H 1S -0.03438 -0.01421 -0.02080 -0.00971 -0.01902 29 11 H 1S -0.00084 -0.01641 0.00243 -0.00851 -0.05382 30 12 H 1S 0.05912 -0.02663 -0.02003 0.00346 0.00329 31 13 H 1S -0.01321 -0.00997 -0.00218 0.00903 -0.00540 32 14 H 1S -0.03337 -0.01343 -0.01840 -0.00744 -0.01684 33 15 H 1S -0.02489 -0.00042 -0.01253 0.55474 -0.38422 34 16 H 1S -0.24647 -0.30672 0.70773 0.00531 0.02225 11 12 13 14 15 11 1PY 1.02274 12 1PZ -0.00821 1.11573 13 4 C 1S -0.49426 0.03015 1.11902 14 1PX 0.05306 0.22476 -0.01107 1.02283 15 1PY -0.64642 -0.02005 -0.05839 0.00967 1.02277 16 1PZ 0.02013 0.19353 -0.00610 -0.03903 0.00810 17 5 C 1S -0.00095 -0.01399 0.01370 0.13450 -0.01929 18 1PX -0.02249 0.00305 -0.10896 -0.39990 0.08538 19 1PY 0.01014 -0.00282 0.04811 0.14863 -0.01709 20 1PZ -0.01458 -0.00979 -0.06671 -0.22212 0.04971 21 6 C 1S -0.00013 -0.00548 -0.00181 -0.00221 0.00068 22 1PX 0.02951 0.08626 0.02102 -0.00767 -0.02389 23 1PY -0.00577 -0.01099 -0.00426 -0.00050 0.00596 24 1PZ 0.02478 0.06740 0.02368 -0.01319 -0.02098 25 7 H 1S 0.00145 0.00860 0.00346 0.00329 -0.00006 26 8 H 1S 0.00106 -0.00024 0.00903 -0.00546 0.01366 27 9 H 1S 0.39682 -0.69502 -0.00745 -0.01683 -0.01204 28 10 H 1S 0.01500 -0.01895 0.55474 -0.38338 -0.39913 29 11 H 1S -0.00739 -0.01924 0.00532 0.02227 0.00137 30 12 H 1S 0.00007 0.00160 0.00420 0.02528 -0.00139 31 13 H 1S -0.01367 -0.00214 -0.00498 -0.00257 -0.00106 32 14 H 1S 0.01201 0.00266 0.55446 0.14485 -0.39622 33 15 H 1S 0.39806 0.59529 -0.00971 -0.01900 -0.01502 34 16 H 1S -0.00133 0.01236 -0.00851 -0.05385 0.00729 16 17 18 19 20 16 1PZ 1.11571 17 5 C 1S 0.04802 1.12397 18 1PX -0.17382 -0.03115 0.98522 19 1PY 0.05778 -0.03052 -0.00304 1.08813 20 1PZ -0.09433 0.03544 -0.02443 0.04791 1.07116 21 6 C 1S 0.00572 0.29854 0.33379 0.25642 -0.27032 22 1PX 0.00272 -0.36387 0.19690 -0.34379 0.51654 23 1PY -0.00784 -0.23920 -0.30631 -0.06716 0.18125 24 1PZ 0.00325 0.25175 0.62760 0.12835 0.07710 25 7 H 1S 0.00160 0.03982 0.05910 0.02673 -0.01999 26 8 H 1S -0.00214 0.01343 -0.01323 0.00994 -0.00218 27 9 H 1S 0.00264 0.00882 -0.03342 0.01338 -0.01843 28 10 H 1S 0.59510 -0.00043 -0.02492 0.00036 -0.01255 29 11 H 1S 0.01239 0.55216 -0.24735 0.30639 0.70757 30 12 H 1S 0.00860 -0.01270 -0.01420 -0.00703 0.02011 31 13 H 1S -0.00026 0.55288 -0.07194 -0.80681 -0.10551 32 14 H 1S -0.69518 0.00667 -0.01390 0.00270 -0.01080 33 15 H 1S -0.01897 0.00896 -0.03439 0.01413 -0.02080 34 16 H 1S -0.01925 0.00452 -0.00087 0.01640 0.00242 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05281 1.00960 23 1PY -0.02894 -0.02692 0.99303 24 1PZ -0.03460 -0.00527 0.02304 1.05067 25 7 H 1S -0.01954 -0.00764 -0.01995 -0.01001 0.86249 26 8 H 1S 0.04892 0.00301 0.06705 0.00970 -0.01991 27 9 H 1S 0.00161 -0.00247 -0.00099 -0.00103 0.00670 28 10 H 1S 0.00801 0.03162 -0.00791 0.03353 0.00247 29 11 H 1S 0.00167 0.02991 0.00610 0.00067 0.00759 30 12 H 1S 0.56720 0.42599 -0.37969 -0.56401 -0.01510 31 13 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01274 32 14 H 1S 0.00072 0.02822 -0.00425 0.02077 0.00308 33 15 H 1S 0.00203 -0.00865 0.00211 -0.00719 0.00014 34 16 H 1S -0.01653 -0.03879 -0.01713 -0.03439 0.07758 26 27 28 29 30 26 8 H 1S 0.86534 27 9 H 1S 0.00619 0.85614 28 10 H 1S -0.00197 0.07691 0.86255 29 11 H 1S 0.00060 0.00253 0.00611 0.85079 30 12 H 1S -0.01274 0.00308 0.00015 0.07759 0.86250 31 13 H 1S 0.00219 -0.00233 0.00681 -0.00634 -0.01991 32 14 H 1S -0.00232 -0.02616 -0.01060 0.00104 0.00670 33 15 H 1S 0.00680 -0.01060 -0.02605 0.00585 0.00247 34 16 H 1S -0.00635 0.00104 0.00584 0.04884 0.00759 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00619 0.85614 33 15 H 1S -0.00197 0.07692 0.86255 34 16 H 1S 0.00060 0.00253 0.00610 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00952 3 1PY 0.00000 0.00000 0.99314 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11901 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.11902 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11571 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00960 23 1PY 0.00000 0.00000 0.99303 24 1PZ 0.00000 0.00000 0.00000 1.05067 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86534 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00952 3 1PY 0.99314 4 1PZ 1.05071 5 2 C 1S 1.12398 6 1PX 0.98516 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.11901 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11573 13 4 C 1S 1.11902 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11571 17 5 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08813 20 1PZ 1.07116 21 6 C 1S 1.10056 22 1PX 1.00960 23 1PY 0.99303 24 1PZ 1.05067 25 7 H 1S 0.86249 26 8 H 1S 0.86534 27 9 H 1S 0.85614 28 10 H 1S 0.86255 29 11 H 1S 0.85079 30 12 H 1S 0.86250 31 13 H 1S 0.86533 32 14 H 1S 0.85614 33 15 H 1S 0.86255 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865335 0.000000 0.000000 0.000000 14 H 0.000000 0.856137 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153936 2 C -0.268419 3 C -0.280351 4 C -0.280321 5 C -0.268491 6 C -0.153863 7 H 0.137506 8 H 0.134659 9 H 0.143865 10 H 0.137454 11 H 0.149215 12 H 0.137502 13 H 0.134665 14 H 0.143863 15 H 0.137450 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 2 C 0.015443 3 C 0.000964 4 C 0.000995 5 C 0.015389 6 C -0.016361 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470273095D+02 E-N=-2.461439839636D+02 KE=-2.102705397450D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926215 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588266 -0.586496 9 O -0.530480 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505150 12 O -0.462274 -0.453807 13 O -0.461054 -0.480597 14 O -0.440233 -0.447720 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325335 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218325 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209692 -0.151707 24 V 0.210100 -0.237060 25 V 0.216289 -0.211605 26 V 0.218224 -0.178900 27 V 0.224916 -0.243696 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244613 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705397450D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FTS|RPM6|ZDO|C6H10|ALS15|06-Feb-2018|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,1.2598635891,0.70 61921685,-0.2980466589|C,0.3869508301,1.4104721939,0.5055900491|C,-1.4 564249626,0.6901782744,-0.2393529198|C,-1.4555840741,-0.6915937721,-0. 2396411724|C,0.3885300041,-1.4100525078,0.5056957933|C,1.2607437809,-0 .7049004483,-0.2978999117|H,1.8379504054,1.2237588429,-1.063108361|H,0 .2716003991,2.4808189828,0.3978506104|H,-1.3023588476,1.2427266314,-1. 1583528946|H,-1.9748853146,-1.2481936329,0.530400654|H,0.0821658667,-1 .0400442944,1.4791690522|H,1.8396621747,-1.2219247388,-1.0627000033|H, 0.2744555113,-2.4805562366,0.398198625|H,-1.3006727097,-1.2435691475,- 1.1588362382|H,-1.9764844728,1.2457679898,0.5309094412|H,0.08145482,1. 0403516946,1.4793029348||Version=EM64W-G09RevD.01|State=1-A|HF=0.11286 02|RMSD=8.855e-009|RMSF=1.337e-005|Dipole=-0.2085433,-0.0000802,0.0602 469|PG=C01 [X(C6H10)]||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 14.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:51:21 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.2598635891,0.7061921685,-0.2980466589 C,0,0.3869508301,1.4104721939,0.5055900491 C,0,-1.4564249626,0.6901782744,-0.2393529198 C,0,-1.4555840741,-0.6915937721,-0.2396411724 C,0,0.3885300041,-1.4100525078,0.5056957933 C,0,1.2607437809,-0.7049004483,-0.2978999117 H,0,1.8379504054,1.2237588429,-1.063108361 H,0,0.2716003991,2.4808189828,0.3978506104 H,0,-1.3023588476,1.2427266314,-1.1583528946 H,0,-1.9748853146,-1.2481936329,0.530400654 H,0,0.0821658667,-1.0400442944,1.4791690522 H,0,1.8396621747,-1.2219247388,-1.0627000033 H,0,0.2744555113,-2.4805562366,0.398198625 H,0,-1.3006727097,-1.2435691475,-1.1588362382 H,0,-1.9764844728,1.2457679898,0.5309094412 H,0,0.08145482,1.0403516946,1.4793029348 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0819 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.0856 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3818 calculate D2E/DX2 analytically ! ! R8 R(3,9) 1.0833 calculate D2E/DX2 analytically ! ! R9 R(3,15) 1.0828 calculate D2E/DX2 analytically ! ! R10 R(3,16) 2.3327 calculate D2E/DX2 analytically ! ! R11 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.0828 calculate D2E/DX2 analytically ! ! R13 R(4,11) 2.3325 calculate D2E/DX2 analytically ! ! R14 R(4,14) 1.0833 calculate D2E/DX2 analytically ! ! R15 R(5,6) 1.3798 calculate D2E/DX2 analytically ! ! R16 R(5,11) 1.0855 calculate D2E/DX2 analytically ! ! R17 R(5,13) 1.0819 calculate D2E/DX2 analytically ! ! R18 R(6,12) 1.0897 calculate D2E/DX2 analytically ! ! R19 R(10,11) 2.2749 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7144 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.1401 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 118.341 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9299 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.9584 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 121.7648 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 102.0612 calculate D2E/DX2 analytically ! ! A8 A(8,2,16) 113.367 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 109.8867 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 90.0651 calculate D2E/DX2 analytically ! ! A11 A(2,3,15) 89.6165 calculate D2E/DX2 analytically ! ! A12 A(4,3,9) 120.6493 calculate D2E/DX2 analytically ! ! A13 A(4,3,15) 120.9004 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 98.6193 calculate D2E/DX2 analytically ! ! A15 A(9,3,15) 114.2082 calculate D2E/DX2 analytically ! ! A16 A(9,3,16) 117.0445 calculate D2E/DX2 analytically ! ! A17 A(15,3,16) 73.4715 calculate D2E/DX2 analytically ! ! A18 A(3,4,5) 109.888 calculate D2E/DX2 analytically ! ! A19 A(3,4,10) 120.9039 calculate D2E/DX2 analytically ! ! A20 A(3,4,11) 98.606 calculate D2E/DX2 analytically ! ! A21 A(3,4,14) 120.6494 calculate D2E/DX2 analytically ! ! A22 A(5,4,10) 89.5951 calculate D2E/DX2 analytically ! ! A23 A(5,4,14) 90.0716 calculate D2E/DX2 analytically ! ! A24 A(10,4,14) 114.2101 calculate D2E/DX2 analytically ! ! A25 A(11,4,14) 117.0565 calculate D2E/DX2 analytically ! ! A26 A(4,5,6) 99.924 calculate D2E/DX2 analytically ! ! A27 A(4,5,13) 102.0745 calculate D2E/DX2 analytically ! ! A28 A(6,5,11) 121.7687 calculate D2E/DX2 analytically ! ! A29 A(6,5,13) 120.9612 calculate D2E/DX2 analytically ! ! A30 A(11,5,13) 113.3656 calculate D2E/DX2 analytically ! ! A31 A(1,6,5) 120.7126 calculate D2E/DX2 analytically ! ! A32 A(1,6,12) 118.3422 calculate D2E/DX2 analytically ! ! A33 A(5,6,12) 120.1411 calculate D2E/DX2 analytically ! ! A34 A(5,11,10) 81.3733 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6326 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) -170.2663 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 33.4688 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,3) 109.9266 calculate D2E/DX2 analytically ! ! D5 D(7,1,2,8) -0.7071 calculate D2E/DX2 analytically ! ! D6 D(7,1,2,16) -156.972 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0126 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,12) 169.7576 calculate D2E/DX2 analytically ! ! D9 D(7,1,6,5) -169.7306 calculate D2E/DX2 analytically ! ! D10 D(7,1,6,12) 0.0144 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.0537 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,9) -70.8018 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,15) 174.9899 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) 176.9039 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,9) 54.0485 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,15) -60.1598 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) 0.02 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 102.0124 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 26.1916 calculate D2E/DX2 analytically ! ! D20 D(2,3,4,14) -102.4489 calculate D2E/DX2 analytically ! ! D21 D(9,3,4,5) 102.4798 calculate D2E/DX2 analytically ! ! D22 D(9,3,4,10) -155.5278 calculate D2E/DX2 analytically ! ! D23 D(9,3,4,11) 128.6513 calculate D2E/DX2 analytically ! ! D24 D(9,3,4,14) 0.0109 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,5) -101.997 calculate D2E/DX2 analytically ! ! D26 D(15,3,4,10) -0.0046 calculate D2E/DX2 analytically ! ! D27 D(15,3,4,11) -75.8254 calculate D2E/DX2 analytically ! ! D28 D(15,3,4,14) 155.5341 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) -26.1563 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,10) 75.8361 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,11) 0.0152 calculate D2E/DX2 analytically ! ! D32 D(16,3,4,14) -128.6252 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,6) -52.0858 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,13) -176.9417 calculate D2E/DX2 analytically ! ! D35 D(10,4,5,6) -175.017 calculate D2E/DX2 analytically ! ! D36 D(10,4,5,13) 60.1271 calculate D2E/DX2 analytically ! ! D37 D(14,4,5,6) 70.7729 calculate D2E/DX2 analytically ! ! D38 D(14,4,5,13) -54.0831 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,1) 59.6173 calculate D2E/DX2 analytically ! ! D40 D(4,5,6,12) -109.9438 calculate D2E/DX2 analytically ! ! D41 D(11,5,6,1) -33.4557 calculate D2E/DX2 analytically ! ! D42 D(11,5,6,12) 156.9832 calculate D2E/DX2 analytically ! ! D43 D(13,5,6,1) 170.2645 calculate D2E/DX2 analytically ! ! D44 D(13,5,6,12) 0.7034 calculate D2E/DX2 analytically ! ! D45 D(6,5,11,10) 122.7279 calculate D2E/DX2 analytically ! ! D46 D(10,5,11,4) -22.6779 calculate D2E/DX2 analytically ! ! D47 D(13,5,11,10) -79.344 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 1.259864 0.706192 -0.298047 2 6 0 0.386951 1.410472 0.505590 3 6 0 -1.456425 0.690178 -0.239353 4 6 0 -1.455584 -0.691594 -0.239641 5 6 0 0.388530 -1.410053 0.505696 6 6 0 1.260744 -0.704900 -0.297900 7 1 0 1.837950 1.223759 -1.063108 8 1 0 0.271600 2.480819 0.397851 9 1 0 -1.302359 1.242727 -1.158353 10 1 0 -1.974885 -1.248194 0.530401 11 1 0 0.082166 -1.040044 1.479169 12 1 0 1.839662 -1.221925 -1.062700 13 1 0 0.274456 -2.480556 0.398199 14 1 0 -1.300673 -1.243569 -1.158836 15 1 0 -1.976484 1.245768 0.530909 16 1 0 0.081455 1.040352 1.479303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379789 0.000000 3 C 2.716970 2.114663 0.000000 4 C 3.054648 2.892920 1.381772 0.000000 5 C 2.425637 2.820525 2.893082 2.114821 0.000000 6 C 1.411093 2.425678 3.054943 2.716985 1.379769 7 H 1.089669 2.145012 3.437469 3.897954 3.391007 8 H 2.147146 1.081922 2.568753 3.667937 3.894122 9 H 2.755536 2.377102 1.083331 2.146883 3.558848 10 H 3.869050 3.556317 2.149095 1.082793 2.369080 11 H 2.755868 2.654389 2.883444 2.332467 1.085548 12 H 2.153717 3.391079 3.898491 3.437634 2.145004 13 H 3.407514 3.894135 3.668239 2.569098 1.081918 14 H 3.331497 3.558416 2.146879 1.083325 2.377349 15 H 3.384119 2.369303 1.082795 2.149059 3.556306 16 H 2.158537 1.085557 2.332697 2.883902 2.654560 6 7 8 9 10 6 C 0.000000 7 H 2.153703 0.000000 8 H 3.407533 2.483557 0.000000 9 H 3.332135 3.141811 2.536137 0.000000 10 H 3.383865 4.815344 4.355434 3.083645 0.000000 11 H 2.158551 3.830243 3.688037 3.752929 2.274851 12 H 1.089670 2.445684 4.278123 3.994490 4.133937 13 H 2.147154 4.278070 4.961376 4.332670 2.568215 14 H 2.755400 3.993473 4.332018 2.486296 1.818820 15 H 3.869325 4.134161 2.568451 1.818808 2.493962 16 H 2.755917 3.095605 1.811254 2.985486 3.219688 11 12 13 14 15 11 H 0.000000 12 H 3.095638 0.000000 13 H 1.811228 2.483596 0.000000 14 H 2.985421 3.141881 2.536833 0.000000 15 H 3.219033 4.815815 4.355437 3.083628 0.000000 16 H 2.080396 3.830270 3.688201 3.753179 2.275249 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 1.259540 0.706689 -0.285104 2 6 0 0.378258 1.410594 0.509678 3 6 0 -1.457197 0.689575 -0.253888 4 6 0 -1.455794 -0.692197 -0.254200 5 6 0 0.380978 -1.409930 0.509734 6 6 0 1.260990 -0.704403 -0.284982 7 1 0 1.845126 1.224510 -1.044268 8 1 0 0.263570 2.480897 0.400803 9 1 0 -1.294067 1.242210 -1.171270 10 1 0 -1.982632 -1.249028 0.510537 11 1 0 0.064634 -1.040073 1.480068 12 1 0 1.847823 -1.221172 -1.043899 13 1 0 0.268430 -2.480477 0.401064 14 1 0 -1.291370 -1.244084 -1.171794 15 1 0 -1.985245 1.244933 0.511088 16 1 0 0.063079 1.040323 1.480243 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991897 3.8661296 2.4556064 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.380185219081 1.335448592881 -0.538769389516 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 0.714804478712 2.665635784488 0.963152759283 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.753702852041 1.303107052737 -0.479778930836 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -2.751051329055 -1.308062820707 -0.480368593684 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.719944192418 -2.664381812719 0.963258153422 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 2.382925126191 -1.331129116531 -0.538537608227 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.486782202463 2.313989451308 -1.973380297908 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 0.498075409695 4.688215323513 0.757407657119 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -2.445432252844 2.347437530263 -2.213379183219 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.746630693520 -2.360321021923 0.964774788065 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 0.122139853170 -1.965452434352 2.796922511287 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.491879937209 -2.307681058324 -1.972683981886 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 0.507259278277 -4.687422148237 0.757900660560 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -2.440334840122 -2.350978876643 -2.214370136297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -3.751570097499 2.352581794391 0.965815821464 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 0.119202191334 1.965925359111 2.797253818155 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 144.0470273095 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Computational Labs\Transition States - 3rd Year\Exercise1repeat2\guessts_tsberny_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860198464 A.U. after 2 cycles NFock= 1 Conv=0.31D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.16D-08 Max=3.13D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=6.80D-09 Max=7.85D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.42076 -0.30399 0.28788 -0.26961 -0.18320 2 1PX -0.08911 -0.01594 -0.08331 -0.15009 -0.01588 3 1PY -0.06860 0.06947 0.20457 0.20380 -0.12117 4 1PZ 0.05900 -0.01160 0.06469 0.17736 -0.00871 5 2 C 1S 0.34936 -0.08921 0.47061 0.36867 -0.04135 6 1PX 0.04155 -0.11787 0.05603 -0.05855 -0.16481 7 1PY -0.09842 0.03971 0.01117 0.08488 0.02293 8 1PZ -0.05784 0.03546 -0.05757 0.12102 0.05070 9 3 C 1S 0.27704 0.50619 0.11927 -0.12803 0.40900 10 1PX 0.04600 -0.04468 0.03276 0.05731 -0.03723 11 1PY -0.06281 -0.14404 0.08523 0.08322 0.27839 12 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 13 4 C 1S 0.27705 0.50614 -0.11946 -0.12808 -0.40898 14 1PX 0.04587 -0.04498 -0.03289 0.05746 0.03663 15 1PY 0.06290 0.14398 0.08511 -0.08310 0.27847 16 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00323 17 5 C 1S 0.34936 -0.08939 -0.47055 0.36870 0.04133 18 1PX 0.04137 -0.11781 -0.05601 -0.05842 0.16479 19 1PY 0.09850 -0.03993 0.01107 -0.08499 0.02321 20 1PZ -0.05784 0.03550 0.05755 0.12102 -0.05070 21 6 C 1S 0.42077 -0.30411 -0.28778 -0.26959 0.18324 22 1PX -0.08926 -0.01576 0.08292 -0.14970 0.01617 23 1PY 0.06843 -0.06943 0.20474 -0.20409 -0.12115 24 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00870 25 7 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11910 26 8 H 1S 0.12145 -0.01624 0.22682 0.21651 0.00736 27 9 H 1S 0.11893 0.19664 0.08206 -0.05941 0.27195 28 10 H 1S 0.11322 0.21066 -0.07939 -0.01905 -0.28970 29 11 H 1S 0.16155 -0.00774 -0.17524 0.23630 -0.03402 30 12 H 1S 0.13872 -0.12367 -0.13516 -0.18304 0.11915 31 13 H 1S 0.12144 -0.01633 -0.22679 0.21653 -0.00733 32 14 H 1S 0.11893 0.19660 -0.08211 -0.05946 -0.27193 33 15 H 1S 0.11321 0.21070 0.07928 -0.01905 0.28970 34 16 H 1S 0.16154 -0.00770 0.17525 0.23628 0.03396 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.28061 0.00138 0.02504 -0.01991 -0.01974 2 1PX 0.07028 0.12992 0.20769 0.18674 0.14012 3 1PY 0.16667 0.29736 -0.03779 -0.28594 0.05537 4 1PZ -0.11744 -0.23166 -0.13231 -0.16013 -0.07069 5 2 C 1S -0.23981 0.06010 -0.00919 -0.00425 0.02882 6 1PX 0.14998 0.01518 -0.08318 -0.24100 -0.00974 7 1PY -0.11905 0.34623 0.09868 0.04797 0.04870 8 1PZ -0.25302 -0.15540 0.15884 0.30675 0.14796 9 3 C 1S 0.14381 0.01033 -0.00306 -0.02075 0.02208 10 1PX -0.03195 -0.00567 -0.20023 0.10971 0.11627 11 1PY 0.09364 0.09569 0.04437 0.19102 -0.56126 12 1PZ -0.04965 -0.13632 0.42617 -0.22196 -0.03002 13 4 C 1S -0.14384 0.01039 -0.00305 -0.02077 0.02205 14 1PX 0.03171 -0.00550 -0.20016 0.11011 0.11510 15 1PY 0.09372 -0.09568 -0.04498 -0.19068 0.56151 16 1PZ 0.04979 -0.13632 0.42614 -0.22202 -0.02984 17 5 C 1S 0.23980 0.06012 -0.00927 -0.00421 0.02875 18 1PX -0.14984 0.01589 -0.08307 -0.24098 -0.00979 19 1PY -0.11930 -0.34622 -0.09884 -0.04834 -0.04938 20 1PZ 0.25299 -0.15532 0.15875 0.30674 0.14784 21 6 C 1S -0.28058 0.00136 0.02507 -0.01989 -0.01981 22 1PX -0.07064 0.13054 0.20766 0.18616 0.14048 23 1PY 0.16658 -0.29712 0.03818 0.28629 -0.05512 24 1PZ 0.11735 -0.23158 -0.13237 -0.16014 -0.07095 25 7 H 1S 0.25961 0.24391 0.13830 0.04722 0.10211 26 8 H 1S -0.18742 0.26313 0.05774 0.03527 0.03366 27 9 H 1S 0.12472 0.11915 -0.24208 0.19875 -0.17007 28 10 H 1S -0.07764 -0.02117 0.28216 -0.07454 -0.25524 29 11 H 1S 0.24391 -0.14806 0.10458 0.23685 0.10519 30 12 H 1S -0.25959 0.24389 0.13837 0.04721 0.10232 31 13 H 1S 0.18743 0.26313 0.05774 0.03525 0.03414 32 14 H 1S -0.12480 0.11916 -0.24208 0.19873 -0.17003 33 15 H 1S 0.07769 -0.02124 0.28215 -0.07456 -0.25519 34 16 H 1S -0.24392 -0.14808 0.10465 0.23681 0.10543 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S -0.06369 0.02313 -0.06555 0.04696 -0.02029 2 1PX 0.14280 0.28470 -0.25093 0.04274 -0.14716 3 1PY 0.00420 0.18501 -0.02558 -0.38709 0.00516 4 1PZ -0.20147 0.27604 0.20689 0.19832 0.13768 5 2 C 1S -0.05073 -0.00708 0.05267 0.00573 0.01051 6 1PX -0.08803 0.31288 0.11397 0.07379 0.10601 7 1PY 0.48463 -0.04581 0.01148 0.33001 0.05713 8 1PZ -0.11759 0.22644 -0.29456 -0.03733 -0.23681 9 3 C 1S -0.02234 0.01004 0.00110 0.00357 0.00034 10 1PX 0.00043 -0.30338 0.11900 -0.16819 -0.15854 11 1PY -0.00391 0.03394 0.00205 -0.10878 0.00073 12 1PZ -0.04540 -0.18943 -0.27000 -0.04932 0.37572 13 4 C 1S 0.02234 0.01007 -0.00110 0.00360 -0.00035 14 1PX -0.00010 -0.30312 -0.11935 -0.16848 0.15854 15 1PY -0.00312 -0.03448 0.00164 0.10844 0.00122 16 1PZ 0.04557 -0.18971 0.26979 -0.04913 -0.37570 17 5 C 1S 0.05076 -0.00694 -0.05270 0.00575 -0.01050 18 1PX 0.08684 0.31285 -0.11373 0.07453 -0.10614 19 1PY 0.48477 0.04675 0.01133 -0.32983 0.05676 20 1PZ 0.11760 0.22626 0.29472 -0.03741 0.23675 21 6 C 1S 0.06364 0.02307 0.06560 0.04694 0.02031 22 1PX -0.14281 0.28467 0.25138 0.04178 0.14724 23 1PY 0.00391 -0.18433 -0.02523 0.38721 0.00561 24 1PZ 0.20117 0.27647 -0.20643 0.19838 -0.13752 25 7 H 1S 0.12702 0.05460 -0.27259 -0.22243 -0.16201 26 8 H 1S 0.34738 -0.08480 0.05375 0.26972 0.06268 27 9 H 1S 0.02432 0.09162 0.19990 -0.03127 -0.27938 28 10 H 1S 0.03480 0.02489 0.20550 -0.00877 -0.28236 29 11 H 1S 0.18674 0.09118 0.20044 -0.15857 0.18450 30 12 H 1S -0.12688 0.05422 0.27260 -0.22257 0.16191 31 13 H 1S -0.34731 -0.08493 -0.05382 0.26971 -0.06250 32 14 H 1S -0.02468 0.09179 -0.19980 -0.03138 0.27938 33 15 H 1S -0.03514 0.02512 -0.20547 -0.00889 0.28237 34 16 H 1S -0.18664 0.09130 -0.20041 -0.15845 -0.18460 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01731 0.03067 0.09826 1 1 C 1S 0.00051 0.00638 -0.00427 0.01678 0.05367 2 1PX -0.20454 0.34301 -0.22912 0.34343 0.30374 3 1PY -0.03538 0.02242 -0.04760 0.00963 0.00325 4 1PZ -0.25234 0.29809 -0.20922 0.29230 0.29853 5 2 C 1S 0.05726 -0.04483 -0.08127 -0.01827 0.04927 6 1PX -0.46760 0.03796 0.47968 -0.02987 -0.34791 7 1PY -0.16026 0.03924 0.14514 0.00649 -0.09856 8 1PZ -0.26466 -0.04092 0.28363 -0.02133 -0.17994 9 3 C 1S -0.02513 0.07527 0.04529 0.07014 -0.05848 10 1PX 0.22075 0.47594 0.21364 0.48727 -0.34844 11 1PY -0.02190 0.10055 0.04229 0.07076 -0.05662 12 1PZ 0.11007 0.18516 0.09066 0.19709 -0.14648 13 4 C 1S 0.02603 0.07494 0.04539 -0.07003 0.05844 14 1PX -0.21507 0.47874 0.21453 -0.48712 0.34848 15 1PY -0.02354 -0.09938 -0.04199 0.06976 -0.05595 16 1PZ -0.10785 0.18647 0.09102 -0.19697 0.14646 17 5 C 1S -0.05777 -0.04412 -0.08128 0.01816 -0.04921 18 1PX 0.46831 0.03253 0.47988 0.03061 0.34798 19 1PY -0.15974 -0.03729 -0.14414 0.00636 -0.09778 20 1PZ 0.26437 -0.04411 0.28382 0.02177 0.18000 21 6 C 1S -0.00043 0.00636 -0.00424 -0.01677 -0.05367 22 1PX 0.20866 0.34045 -0.22870 -0.34373 -0.30365 23 1PY -0.03516 -0.02124 0.04708 0.00894 0.00257 24 1PZ 0.25593 0.29515 -0.20890 -0.29270 -0.29860 25 7 H 1S 0.05368 -0.00694 -0.03354 -0.01103 -0.00103 26 8 H 1S -0.04125 0.00895 0.00710 -0.00187 0.02127 27 9 H 1S -0.07555 0.02395 0.04279 -0.03124 0.00193 28 10 H 1S 0.05224 0.00980 0.04852 0.04307 0.00080 29 11 H 1S -0.00719 -0.09703 0.01194 0.07275 0.01730 30 12 H 1S -0.05373 -0.00637 -0.03353 0.01093 0.00101 31 13 H 1S 0.04135 0.00850 0.00710 0.00184 -0.02126 32 14 H 1S 0.07580 0.02304 0.04270 0.03128 -0.00193 33 15 H 1S -0.05208 0.01038 0.04856 -0.04301 -0.00081 34 16 H 1S 0.00602 -0.09708 0.01207 -0.07274 -0.01732 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.14339 0.07221 0.00621 0.02410 -0.24211 2 1PX -0.05775 -0.29673 -0.00657 -0.00118 0.07253 3 1PY 0.56918 0.06197 -0.03704 0.01716 -0.15064 4 1PZ 0.04732 0.29523 -0.00635 0.00455 -0.06976 5 2 C 1S -0.03957 -0.14404 0.02924 -0.01860 0.14550 6 1PX -0.13025 -0.22034 0.00108 -0.00922 0.10982 7 1PY 0.22581 0.08907 0.00188 0.04002 -0.40389 8 1PZ 0.02704 0.31192 0.00555 -0.01835 0.07984 9 3 C 1S -0.01087 0.00309 -0.20510 -0.02532 0.01619 10 1PX -0.00025 0.01141 -0.06912 0.17205 0.00049 11 1PY 0.02359 0.00192 0.62748 -0.01980 0.01630 12 1PZ -0.00048 -0.00453 -0.02507 -0.39939 -0.04774 13 4 C 1S 0.01089 0.00311 0.20523 -0.02457 0.01628 14 1PX 0.00019 0.01143 0.06712 0.17231 0.00053 15 1PY 0.02358 -0.00181 0.62751 0.02284 -0.01615 16 1PZ 0.00049 -0.00454 0.02696 -0.39921 -0.04774 17 5 C 1S 0.03958 -0.14401 -0.02919 -0.01879 0.14535 18 1PX 0.12977 -0.22019 -0.00104 -0.00918 0.10880 19 1PY 0.22605 -0.08945 0.00198 -0.04001 0.40407 20 1PZ -0.02701 0.31181 -0.00553 -0.01828 0.07998 21 6 C 1S 0.14340 0.07209 -0.00625 0.02414 -0.24188 22 1PX 0.05657 -0.29666 0.00668 -0.00119 0.07207 23 1PY 0.56928 -0.06259 -0.03699 -0.01734 0.15077 24 1PZ -0.04739 0.29513 0.00632 0.00462 -0.06963 25 7 H 1S -0.11077 0.31073 0.01452 -0.02076 0.16611 26 8 H 1S -0.24692 0.04559 -0.02655 -0.02834 0.29813 27 9 H 1S -0.00329 -0.00749 -0.16594 -0.36608 -0.06341 28 10 H 1S 0.00906 0.00539 0.16462 0.41276 0.02799 29 11 H 1S -0.07523 -0.20584 0.01954 0.03868 -0.28616 30 12 H 1S 0.11079 0.31076 -0.01452 -0.02083 0.16610 31 13 H 1S 0.24691 0.04555 0.02661 -0.02817 0.29821 32 14 H 1S 0.00327 -0.00747 0.16738 -0.36533 -0.06341 33 15 H 1S -0.00908 0.00535 -0.16631 0.41209 0.02799 34 16 H 1S 0.07519 -0.20589 -0.01961 0.03864 -0.28605 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.35221 0.34017 -0.00613 -0.07379 0.15140 2 1PX 0.24860 0.13169 0.05833 -0.04258 -0.07835 3 1PY -0.03089 -0.05524 -0.03317 -0.00479 -0.28455 4 1PZ -0.17387 -0.15566 -0.08055 0.07043 0.10167 5 2 C 1S 0.21335 -0.16688 0.39966 -0.00828 0.18654 6 1PX 0.23197 0.01931 -0.04602 -0.01077 -0.05120 7 1PY -0.03840 0.11581 0.14276 -0.01535 0.36968 8 1PZ -0.34137 -0.15131 0.14478 -0.01115 -0.00784 9 3 C 1S 0.00713 -0.08905 0.09926 -0.47074 0.02682 10 1PX -0.01921 0.03849 -0.02255 0.13192 0.00499 11 1PY -0.00767 0.02386 0.06790 0.03123 -0.04025 12 1PZ -0.00269 -0.01452 -0.01962 -0.06233 -0.02910 13 4 C 1S -0.00713 0.08907 0.09920 0.47080 -0.02682 14 1PX 0.01918 -0.03853 -0.02242 -0.13193 -0.00493 15 1PY -0.00763 0.02376 -0.06796 0.03088 -0.04028 16 1PZ 0.00282 0.01454 -0.01953 0.06230 0.02911 17 5 C 1S -0.21345 0.16675 0.39961 0.00830 -0.18666 18 1PX -0.23211 -0.01956 -0.04580 0.01076 0.05051 19 1PY -0.03907 0.11582 -0.14268 -0.01538 0.36985 20 1PZ 0.34132 0.15112 0.14480 0.01119 0.00771 21 6 C 1S 0.35237 -0.34024 -0.00634 0.07383 -0.15144 22 1PX -0.24867 -0.13163 0.05825 0.04259 0.07894 23 1PY -0.03146 -0.05543 0.03314 -0.00474 -0.28439 24 1PZ 0.17395 0.15570 -0.08045 -0.07042 -0.10159 25 7 H 1S 0.04827 -0.39971 -0.05187 0.11430 0.11029 26 8 H 1S -0.14864 -0.00138 -0.38454 0.00009 -0.43417 27 9 H 1S -0.00433 0.03599 -0.10361 0.25300 -0.01884 28 10 H 1S 0.00306 -0.07172 -0.07826 -0.40771 -0.02321 29 11 H 1S -0.20131 -0.31406 -0.32117 0.00308 0.02473 30 12 H 1S -0.04830 0.39982 -0.05171 -0.11433 -0.11024 31 13 H 1S 0.14844 0.00147 -0.38440 -0.00015 0.43432 32 14 H 1S 0.00446 -0.03601 -0.10350 -0.25310 0.01886 33 15 H 1S -0.00317 0.07171 -0.07821 0.40770 0.02317 34 16 H 1S 0.20143 0.31426 -0.32114 -0.00309 -0.02462 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S -0.29824 0.01267 0.01765 0.06276 2 1PX -0.06783 -0.01014 0.03864 0.19788 3 1PY -0.24348 -0.02367 0.01515 0.05224 4 1PZ 0.12827 0.01390 -0.02883 -0.26126 5 2 C 1S 0.09242 -0.00076 0.10182 0.31160 6 1PX 0.12647 -0.00483 -0.04622 -0.02338 7 1PY 0.14331 0.02434 -0.01145 -0.08962 8 1PZ -0.22870 -0.01022 0.05709 0.17358 9 3 C 1S -0.04517 -0.10890 -0.35885 -0.06469 10 1PX 0.00384 -0.16382 0.05315 -0.01037 11 1PY -0.03327 0.00398 -0.27287 -0.01613 12 1PZ 0.00742 0.45132 0.04574 -0.00112 13 4 C 1S -0.04518 0.10622 -0.35952 0.06489 14 1PX 0.00373 0.16424 0.05130 0.01038 15 1PY 0.03329 0.00656 0.27297 -0.01628 16 1PZ 0.00752 -0.45100 0.04925 0.00108 17 5 C 1S 0.09241 0.00163 0.10162 -0.31173 18 1PX 0.12684 0.00445 -0.04627 0.02368 19 1PY -0.14315 0.02438 0.01120 -0.08964 20 1PZ -0.22867 0.01062 0.05690 -0.17363 21 6 C 1S -0.29814 -0.01260 0.01764 -0.06277 22 1PX -0.06833 0.01049 0.03846 -0.19807 23 1PY 0.24341 -0.02371 -0.01489 0.05190 24 1PZ 0.12814 -0.01411 -0.02854 0.26125 25 7 H 1S 0.39644 0.01077 -0.05158 -0.28372 26 8 H 1S -0.19917 -0.02464 -0.06159 -0.10416 27 9 H 1S 0.04568 0.42768 0.37266 0.05662 28 10 H 1S 0.04090 0.27236 0.33032 -0.05605 29 11 H 1S 0.17202 -0.01647 -0.12829 0.38448 30 12 H 1S 0.39632 -0.01110 -0.05127 0.28376 31 13 H 1S -0.19920 0.02404 -0.06164 0.10422 32 14 H 1S 0.04577 -0.42493 0.37580 -0.05683 33 15 H 1S 0.04095 -0.26984 0.33244 0.05584 34 16 H 1S 0.17195 0.01548 -0.12861 -0.38431 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.05275 1.00952 3 1PY 0.02904 0.02695 0.99314 4 1PZ -0.03461 -0.00520 -0.02304 1.05071 5 2 C 1S 0.29852 -0.36433 0.23849 0.25174 1.12398 6 1PX 0.33426 0.19582 0.30693 0.62775 -0.03121 7 1PY -0.25580 0.34442 -0.06590 -0.12711 0.03046 8 1PZ -0.27035 0.51678 -0.18024 0.07685 0.03544 9 3 C 1S -0.00181 0.02102 0.00431 0.02367 0.01373 10 1PX -0.00221 -0.00769 0.00047 -0.01323 0.13451 11 1PY -0.00068 0.02388 0.00601 0.02094 0.01955 12 1PZ 0.00571 0.00271 0.00784 0.00324 0.04804 13 4 C 1S -0.00625 0.03931 0.00583 0.02947 -0.00427 14 1PX -0.01329 0.21620 0.02345 0.17257 -0.03245 15 1PY 0.00011 -0.02910 -0.00579 -0.02445 0.00089 16 1PZ -0.00548 0.08628 0.01119 0.06741 -0.01398 17 5 C 1S -0.00277 -0.00710 0.00747 -0.01580 -0.03375 18 1PX -0.00239 0.00220 0.02564 -0.02080 0.04140 19 1PY -0.01312 -0.01878 0.01553 -0.00116 -0.02941 20 1PZ -0.00890 -0.01477 -0.00071 -0.01489 0.01851 21 6 C 1S 0.28491 0.01708 -0.48755 0.03093 -0.00276 22 1PX 0.01608 0.36974 -0.01251 0.24236 -0.00708 23 1PY 0.48759 0.01465 -0.64804 0.01686 -0.00749 24 1PZ 0.03085 0.24246 -0.01618 0.31148 -0.01581 25 7 H 1S 0.56720 0.42510 0.38045 -0.56418 -0.01270 26 8 H 1S -0.01343 0.01605 -0.00250 -0.00266 0.55287 27 9 H 1S 0.00072 0.02825 0.00432 0.02080 0.00667 28 10 H 1S 0.00204 -0.00864 -0.00213 -0.00718 0.00897 29 11 H 1S -0.01653 -0.03883 0.01704 -0.03439 0.00452 30 12 H 1S -0.01954 -0.00767 0.01994 -0.01000 0.03982 31 13 H 1S 0.04892 0.00316 -0.06704 0.00972 0.01343 32 14 H 1S 0.00161 -0.00247 0.00098 -0.00104 0.00881 33 15 H 1S 0.00802 0.03159 0.00799 0.03352 -0.00044 34 16 H 1S 0.00167 0.02994 -0.00604 0.00068 0.55216 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00282 1.08813 8 1PZ -0.02433 -0.04795 1.07116 9 3 C 1S -0.10895 -0.04836 -0.06669 1.11901 10 1PX -0.39955 -0.14943 -0.22189 -0.01118 1.02287 11 1PY -0.08614 -0.01755 -0.05010 0.05837 -0.00965 12 1PZ -0.17373 -0.05812 -0.09424 -0.00606 -0.03899 13 4 C 1S -0.00869 0.00407 -0.01254 0.30556 0.07443 14 1PX 0.00863 0.00737 -0.01819 0.07346 0.66172 15 1PY 0.02250 0.01021 0.01453 0.49439 -0.05047 16 1PZ 0.00302 0.00282 -0.00980 0.03039 0.22473 17 5 C 1S 0.04135 0.02950 0.01849 -0.00427 -0.03245 18 1PX -0.22928 -0.07248 -0.12795 -0.00868 0.00871 19 1PY 0.07196 0.02695 0.04443 -0.00409 -0.00740 20 1PZ -0.12800 -0.04473 -0.11513 -0.01256 -0.01816 21 6 C 1S -0.00243 0.01311 -0.00891 -0.00624 -0.01330 22 1PX 0.00222 0.01873 -0.01477 0.03932 0.21610 23 1PY -0.02567 0.01552 0.00068 -0.00574 -0.02295 24 1PZ -0.02078 0.00111 -0.01488 0.02948 0.17252 25 7 H 1S -0.01420 0.00701 0.02011 0.00421 0.02530 26 8 H 1S -0.07356 0.80665 -0.10565 -0.00498 -0.00256 27 9 H 1S -0.01391 -0.00273 -0.01082 0.55445 0.14393 28 10 H 1S -0.03438 -0.01421 -0.02080 -0.00971 -0.01902 29 11 H 1S -0.00084 -0.01641 0.00243 -0.00851 -0.05382 30 12 H 1S 0.05912 -0.02663 -0.02003 0.00346 0.00329 31 13 H 1S -0.01321 -0.00997 -0.00218 0.00903 -0.00540 32 14 H 1S -0.03337 -0.01343 -0.01840 -0.00744 -0.01684 33 15 H 1S -0.02489 -0.00042 -0.01253 0.55474 -0.38422 34 16 H 1S -0.24647 -0.30672 0.70773 0.00531 0.02225 11 12 13 14 15 11 1PY 1.02274 12 1PZ -0.00821 1.11573 13 4 C 1S -0.49426 0.03015 1.11902 14 1PX 0.05306 0.22476 -0.01107 1.02283 15 1PY -0.64642 -0.02005 -0.05839 0.00967 1.02277 16 1PZ 0.02013 0.19353 -0.00610 -0.03903 0.00810 17 5 C 1S -0.00095 -0.01399 0.01370 0.13450 -0.01929 18 1PX -0.02249 0.00305 -0.10896 -0.39990 0.08538 19 1PY 0.01014 -0.00282 0.04811 0.14863 -0.01709 20 1PZ -0.01458 -0.00979 -0.06671 -0.22212 0.04971 21 6 C 1S -0.00013 -0.00548 -0.00181 -0.00221 0.00068 22 1PX 0.02951 0.08626 0.02102 -0.00767 -0.02389 23 1PY -0.00577 -0.01099 -0.00426 -0.00050 0.00596 24 1PZ 0.02478 0.06740 0.02368 -0.01319 -0.02098 25 7 H 1S 0.00145 0.00860 0.00346 0.00329 -0.00006 26 8 H 1S 0.00106 -0.00024 0.00903 -0.00546 0.01366 27 9 H 1S 0.39682 -0.69502 -0.00745 -0.01683 -0.01204 28 10 H 1S 0.01500 -0.01895 0.55474 -0.38338 -0.39913 29 11 H 1S -0.00739 -0.01924 0.00532 0.02227 0.00137 30 12 H 1S 0.00007 0.00160 0.00420 0.02528 -0.00139 31 13 H 1S -0.01367 -0.00214 -0.00498 -0.00257 -0.00106 32 14 H 1S 0.01201 0.00266 0.55446 0.14485 -0.39622 33 15 H 1S 0.39806 0.59529 -0.00971 -0.01900 -0.01502 34 16 H 1S -0.00133 0.01236 -0.00851 -0.05385 0.00729 16 17 18 19 20 16 1PZ 1.11571 17 5 C 1S 0.04802 1.12397 18 1PX -0.17382 -0.03115 0.98522 19 1PY 0.05778 -0.03052 -0.00304 1.08813 20 1PZ -0.09433 0.03544 -0.02443 0.04791 1.07116 21 6 C 1S 0.00572 0.29854 0.33379 0.25642 -0.27032 22 1PX 0.00272 -0.36387 0.19690 -0.34379 0.51654 23 1PY -0.00784 -0.23920 -0.30631 -0.06716 0.18125 24 1PZ 0.00325 0.25175 0.62760 0.12835 0.07710 25 7 H 1S 0.00160 0.03982 0.05910 0.02673 -0.01999 26 8 H 1S -0.00214 0.01343 -0.01323 0.00994 -0.00218 27 9 H 1S 0.00264 0.00882 -0.03342 0.01338 -0.01843 28 10 H 1S 0.59510 -0.00043 -0.02492 0.00036 -0.01255 29 11 H 1S 0.01239 0.55216 -0.24735 0.30639 0.70757 30 12 H 1S 0.00860 -0.01270 -0.01420 -0.00703 0.02011 31 13 H 1S -0.00026 0.55288 -0.07194 -0.80681 -0.10551 32 14 H 1S -0.69518 0.00667 -0.01390 0.00270 -0.01080 33 15 H 1S -0.01897 0.00896 -0.03439 0.01413 -0.02080 34 16 H 1S -0.01925 0.00452 -0.00087 0.01640 0.00242 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.05281 1.00960 23 1PY -0.02894 -0.02692 0.99303 24 1PZ -0.03460 -0.00527 0.02304 1.05067 25 7 H 1S -0.01954 -0.00764 -0.01995 -0.01001 0.86249 26 8 H 1S 0.04892 0.00301 0.06705 0.00970 -0.01991 27 9 H 1S 0.00161 -0.00247 -0.00099 -0.00103 0.00670 28 10 H 1S 0.00801 0.03162 -0.00791 0.03353 0.00247 29 11 H 1S 0.00167 0.02991 0.00610 0.00067 0.00759 30 12 H 1S 0.56720 0.42599 -0.37969 -0.56401 -0.01510 31 13 H 1S -0.01343 0.01603 0.00254 -0.00266 -0.01274 32 14 H 1S 0.00072 0.02822 -0.00425 0.02077 0.00308 33 15 H 1S 0.00203 -0.00865 0.00211 -0.00719 0.00014 34 16 H 1S -0.01653 -0.03879 -0.01713 -0.03439 0.07758 26 27 28 29 30 26 8 H 1S 0.86534 27 9 H 1S 0.00619 0.85614 28 10 H 1S -0.00197 0.07691 0.86255 29 11 H 1S 0.00060 0.00253 0.00611 0.85079 30 12 H 1S -0.01274 0.00308 0.00015 0.07759 0.86250 31 13 H 1S 0.00219 -0.00233 0.00681 -0.00634 -0.01991 32 14 H 1S -0.00232 -0.02616 -0.01060 0.00104 0.00670 33 15 H 1S 0.00680 -0.01060 -0.02605 0.00585 0.00247 34 16 H 1S -0.00635 0.00104 0.00584 0.04884 0.00759 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00619 0.85614 33 15 H 1S -0.00197 0.07692 0.86255 34 16 H 1S 0.00060 0.00253 0.00610 0.85080 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00952 3 1PY 0.00000 0.00000 0.99314 4 1PZ 0.00000 0.00000 0.00000 1.05071 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12398 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98516 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11901 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00000 1.11573 13 4 C 1S 0.00000 0.00000 1.11902 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11571 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98522 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10056 22 1PX 0.00000 1.00960 23 1PY 0.00000 0.00000 0.99303 24 1PZ 0.00000 0.00000 0.00000 1.05067 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86249 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.86534 27 9 H 1S 0.00000 0.85614 28 10 H 1S 0.00000 0.00000 0.86255 29 11 H 1S 0.00000 0.00000 0.00000 0.85079 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86250 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86533 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.86255 34 16 H 1S 0.00000 0.00000 0.00000 0.85080 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00952 3 1PY 0.99314 4 1PZ 1.05071 5 2 C 1S 1.12398 6 1PX 0.98516 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.11901 10 1PX 1.02287 11 1PY 1.02274 12 1PZ 1.11573 13 4 C 1S 1.11902 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11571 17 5 C 1S 1.12397 18 1PX 0.98522 19 1PY 1.08813 20 1PZ 1.07116 21 6 C 1S 1.10056 22 1PX 1.00960 23 1PY 0.99303 24 1PZ 1.05067 25 7 H 1S 0.86249 26 8 H 1S 0.86534 27 9 H 1S 0.85614 28 10 H 1S 0.86255 29 11 H 1S 0.85079 30 12 H 1S 0.86250 31 13 H 1S 0.86533 32 14 H 1S 0.85614 33 15 H 1S 0.86255 34 16 H 1S 0.85080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153936 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268419 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280351 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280321 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268491 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153863 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865341 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.856135 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862546 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.850785 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862498 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.865335 0.000000 0.000000 0.000000 14 H 0.000000 0.856137 0.000000 0.000000 15 H 0.000000 0.000000 0.862550 0.000000 16 H 0.000000 0.000000 0.000000 0.850797 Mulliken charges: 1 1 C -0.153936 2 C -0.268419 3 C -0.280351 4 C -0.280321 5 C -0.268491 6 C -0.153863 7 H 0.137506 8 H 0.134659 9 H 0.143865 10 H 0.137454 11 H 0.149215 12 H 0.137502 13 H 0.134665 14 H 0.143863 15 H 0.137450 16 H 0.149203 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016430 2 C 0.015443 3 C 0.000964 4 C 0.000995 5 C 0.015389 6 C -0.016361 APT charges: 1 1 C -0.194470 2 C -0.219688 3 C -0.303811 4 C -0.303731 5 C -0.219847 6 C -0.194256 7 H 0.154280 8 H 0.154937 9 H 0.135726 10 H 0.150704 11 H 0.122230 12 H 0.154275 13 H 0.154944 14 H 0.135704 15 H 0.150706 16 H 0.122223 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040191 2 C 0.057472 3 C -0.017379 4 C -0.017324 5 C 0.057327 6 C -0.039981 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5316 Y= -0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470273095D+02 E-N=-2.461439839641D+02 KE=-2.102705397341D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075209 2 O -0.952667 -0.971429 3 O -0.926215 -0.941258 4 O -0.805967 -0.818326 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588266 -0.586496 9 O -0.530480 -0.499584 10 O -0.512341 -0.489802 11 O -0.501747 -0.505150 12 O -0.462274 -0.453807 13 O -0.461054 -0.480597 14 O -0.440233 -0.447720 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325335 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218325 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209692 -0.151707 24 V 0.210100 -0.237060 25 V 0.216289 -0.211605 26 V 0.218224 -0.178900 27 V 0.224916 -0.243696 28 V 0.229010 -0.244547 29 V 0.234951 -0.245865 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244613 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705397341D+01 Exact polarizability: 62.760 -0.006 67.157 -6.717 -0.007 33.557 Approx polarizability: 52.478 -0.009 60.151 -7.645 -0.007 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.5632 -3.2536 -1.3033 -0.1455 -0.0061 2.2331 Low frequencies --- 5.0053 145.1041 200.5321 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144792 4.9017072 3.6315519 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.5632 145.1040 200.5321 Red. masses -- 6.8312 2.0456 4.7247 Frc consts -- 3.6214 0.0254 0.1119 IR Inten -- 15.7391 0.5781 2.1964 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 0.04 0.01 -0.02 -0.05 0.12 0.08 0.06 2 6 0.33 0.09 0.09 0.07 0.05 -0.05 0.24 0.15 0.10 3 6 -0.31 -0.14 -0.12 -0.07 -0.04 0.16 -0.01 -0.21 -0.09 4 6 -0.31 0.14 -0.12 0.07 -0.04 -0.16 0.02 -0.21 0.09 5 6 0.33 -0.09 0.09 -0.07 0.05 0.05 -0.24 0.15 -0.10 6 6 -0.03 -0.11 0.04 -0.01 -0.02 0.05 -0.12 0.08 -0.06 7 1 -0.10 -0.05 -0.13 0.00 -0.08 -0.10 0.22 0.04 0.12 8 1 0.10 0.06 0.07 0.06 0.04 -0.14 0.26 0.14 0.10 9 1 0.19 0.05 0.08 -0.20 0.21 0.30 0.17 -0.30 -0.09 10 1 0.19 -0.05 0.08 0.02 -0.28 -0.37 -0.09 -0.09 0.12 11 1 -0.25 0.07 -0.17 -0.10 0.12 0.02 -0.03 0.10 -0.01 12 1 -0.10 0.05 -0.13 0.00 -0.08 0.10 -0.22 0.04 -0.12 13 1 0.10 -0.06 0.07 -0.06 0.04 0.14 -0.26 0.14 -0.10 14 1 0.19 -0.05 0.08 0.20 0.21 -0.29 -0.17 -0.30 0.09 15 1 0.19 0.05 0.08 -0.02 -0.28 0.37 0.09 -0.09 -0.12 16 1 -0.25 -0.07 -0.17 0.10 0.12 -0.02 0.03 0.10 0.01 4 5 6 A A A Frequencies -- 272.3372 355.0722 406.8774 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2540 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 0.03 -0.07 0.16 0.02 0.22 -0.01 -0.05 -0.01 -0.06 3 6 0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 0.03 -0.02 4 6 0.10 0.00 -0.07 0.11 0.00 0.00 0.11 0.03 0.02 5 6 0.03 0.07 0.16 0.02 -0.22 -0.01 0.05 -0.01 0.06 6 6 -0.14 0.00 -0.09 -0.13 0.00 0.04 -0.11 -0.03 -0.12 7 1 -0.33 0.04 -0.21 -0.19 -0.11 -0.10 0.39 0.01 0.36 8 1 0.03 -0.06 0.35 0.09 0.21 -0.26 0.06 0.00 -0.09 9 1 0.20 0.00 -0.06 0.09 -0.01 -0.01 -0.18 0.06 -0.01 10 1 0.03 -0.01 -0.13 0.09 0.01 -0.01 0.17 -0.03 0.01 11 1 0.12 0.22 0.14 0.02 -0.47 0.07 0.28 0.02 0.13 12 1 -0.33 -0.04 -0.21 -0.19 0.11 -0.10 -0.39 0.01 -0.36 13 1 0.03 0.06 0.35 0.09 -0.21 -0.26 -0.06 0.00 0.09 14 1 0.20 0.00 -0.06 0.09 0.01 -0.01 0.18 0.06 0.01 15 1 0.03 0.01 -0.13 0.09 -0.01 -0.01 -0.17 -0.03 -0.01 16 1 0.13 -0.22 0.14 0.02 0.47 0.07 -0.29 0.02 -0.13 7 8 9 A A A Frequencies -- 467.5118 592.4213 662.0169 Red. masses -- 3.6316 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5601 3.2314 5.9893 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 0.07 -0.12 -0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 0.02 -0.08 -0.03 0.09 0.07 0.01 0.01 -0.01 3 6 0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 0.05 4 6 -0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 0.05 5 6 0.09 0.02 0.08 0.03 0.09 -0.07 0.01 -0.01 -0.01 6 6 -0.08 0.04 -0.07 0.12 -0.13 -0.13 0.00 0.00 -0.02 7 1 0.25 0.07 0.22 -0.22 -0.05 0.08 0.03 0.00 0.01 8 1 -0.09 0.02 -0.17 0.14 0.08 -0.30 0.02 0.01 -0.02 9 1 0.29 -0.05 0.11 0.04 -0.01 0.00 0.47 -0.07 0.08 10 1 -0.29 -0.06 -0.14 0.00 0.00 0.01 -0.41 -0.08 -0.29 11 1 0.01 0.13 0.00 0.10 0.48 -0.17 -0.02 -0.02 -0.02 12 1 -0.25 0.07 -0.22 0.22 -0.04 -0.08 0.03 0.00 0.01 13 1 0.09 0.02 0.17 -0.14 0.08 0.30 0.02 -0.01 -0.02 14 1 -0.29 -0.05 -0.11 -0.04 -0.01 0.00 0.47 0.08 0.08 15 1 0.30 -0.06 0.14 0.00 0.00 -0.01 -0.41 0.08 -0.29 16 1 -0.01 0.13 0.00 -0.10 0.48 0.17 -0.02 0.02 -0.02 10 11 12 A A A Frequencies -- 712.9465 796.7937 863.1691 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7826 0.0022 9.0548 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 0.03 -0.07 -0.02 -0.03 0.01 0.00 0.00 2 6 0.01 -0.04 0.02 -0.02 0.03 -0.03 0.00 0.00 0.00 3 6 -0.03 0.00 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 4 6 -0.03 0.00 -0.02 -0.02 -0.01 -0.01 0.01 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 6 0.05 0.01 0.03 0.07 -0.02 0.03 0.01 0.00 0.00 7 1 -0.28 -0.03 -0.24 0.05 -0.01 0.06 -0.03 0.00 -0.03 8 1 -0.32 -0.10 -0.31 0.40 0.11 0.33 0.00 0.00 0.00 9 1 0.01 -0.02 -0.02 0.03 0.02 0.03 0.04 0.42 0.26 10 1 -0.04 -0.01 -0.04 -0.06 -0.02 -0.04 -0.22 0.42 0.16 11 1 0.29 -0.16 0.18 0.36 -0.14 0.20 -0.02 -0.01 -0.01 12 1 -0.28 0.02 -0.24 -0.05 -0.01 -0.06 -0.03 0.00 -0.03 13 1 -0.32 0.10 -0.31 -0.40 0.11 -0.33 0.00 0.00 0.00 14 1 0.01 0.02 -0.02 -0.03 0.02 -0.03 0.04 -0.42 0.26 15 1 -0.04 0.01 -0.04 0.06 -0.02 0.04 -0.22 -0.42 0.16 16 1 0.29 0.16 0.18 -0.36 -0.14 -0.20 -0.02 0.01 -0.01 13 14 15 A A A Frequencies -- 898.0112 924.2171 927.0631 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6032 0.5705 0.5399 IR Inten -- 8.8763 26.7948 0.8783 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.04 0.04 -0.02 0.04 0.01 0.00 -0.01 2 6 -0.03 0.01 -0.05 -0.01 -0.04 -0.01 0.00 0.00 0.00 3 6 0.05 -0.04 0.03 0.00 0.01 0.01 -0.01 0.00 0.05 4 6 0.05 0.04 0.03 0.00 -0.01 0.01 0.01 0.00 -0.05 5 6 -0.03 -0.01 -0.05 -0.01 0.04 -0.01 0.00 0.00 0.00 6 6 0.01 -0.04 0.04 0.04 0.02 0.04 -0.01 0.00 0.01 7 1 -0.20 -0.06 -0.19 -0.34 -0.02 -0.27 0.00 -0.02 -0.03 8 1 -0.32 -0.02 0.06 0.45 0.03 0.03 0.01 0.00 -0.02 9 1 0.24 -0.01 0.07 -0.09 -0.02 -0.03 0.46 0.02 0.13 10 1 0.21 -0.03 0.10 -0.07 -0.02 -0.05 0.45 -0.02 0.25 11 1 -0.27 0.26 -0.21 -0.27 -0.11 -0.05 0.04 0.01 0.02 12 1 -0.20 0.06 -0.19 -0.34 0.02 -0.27 0.00 -0.02 0.03 13 1 -0.32 0.02 0.06 0.45 -0.03 0.03 -0.01 0.00 0.02 14 1 0.24 0.01 0.07 -0.10 0.02 -0.03 -0.46 0.02 -0.13 15 1 0.21 0.03 0.10 -0.07 0.02 -0.05 -0.45 -0.02 -0.25 16 1 -0.27 -0.26 -0.21 -0.27 0.11 -0.05 -0.04 0.01 -0.02 16 17 18 A A A Frequencies -- 954.6888 973.5440 1035.6147 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4547 2.0750 0.7627 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 0.02 -0.02 2 6 -0.01 0.10 -0.03 0.02 0.02 0.02 0.03 -0.03 0.02 3 6 -0.02 0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.02 4 6 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.04 0.00 0.02 5 6 -0.01 -0.10 -0.03 -0.02 0.02 -0.02 -0.03 -0.03 -0.02 6 6 0.04 -0.02 0.03 0.10 -0.02 0.08 0.01 0.02 0.02 7 1 -0.10 -0.11 -0.17 0.48 0.03 0.42 -0.03 0.07 0.00 8 1 -0.04 0.11 0.42 -0.17 -0.01 -0.05 -0.19 -0.08 -0.27 9 1 -0.21 -0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 0.10 10 1 -0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 0.05 -0.16 11 1 0.31 0.23 -0.01 -0.20 0.00 -0.07 0.39 -0.02 0.12 12 1 -0.10 0.11 -0.17 -0.48 0.03 -0.42 0.03 0.07 0.00 13 1 -0.04 -0.11 0.42 0.17 -0.01 0.05 0.19 -0.08 0.27 14 1 -0.21 0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 -0.10 15 1 -0.21 -0.02 -0.10 0.00 0.02 -0.01 0.28 0.05 0.16 16 1 0.31 -0.23 -0.01 0.20 0.00 0.07 -0.39 -0.02 -0.12 19 20 21 A A A Frequencies -- 1047.8381 1092.3029 1092.6814 Red. masses -- 1.4826 1.2135 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1522 111.3688 2.1442 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 -0.02 -0.01 2 6 -0.01 0.10 -0.04 0.06 0.02 0.05 0.06 0.03 0.04 3 6 -0.03 0.00 -0.01 0.04 0.01 0.02 0.09 0.01 0.02 4 6 0.03 0.00 0.01 0.05 -0.01 0.02 -0.08 0.01 -0.02 5 6 0.01 0.10 0.04 0.06 -0.02 0.05 -0.06 0.03 -0.03 6 6 0.01 -0.06 -0.07 0.00 -0.01 -0.02 0.01 -0.02 0.00 7 1 -0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 -0.08 -0.04 8 1 -0.39 0.05 0.28 -0.24 -0.04 -0.15 -0.33 -0.03 -0.10 9 1 0.20 0.04 0.05 -0.35 -0.08 -0.11 -0.36 -0.01 -0.07 10 1 -0.13 0.02 -0.08 -0.31 0.08 -0.16 0.25 -0.09 0.13 11 1 -0.15 -0.31 0.10 -0.34 0.06 -0.12 0.31 -0.13 0.14 12 1 0.04 -0.20 0.06 0.00 -0.05 0.00 0.00 -0.08 0.04 13 1 0.39 0.05 -0.28 -0.26 0.04 -0.15 0.31 -0.03 0.09 14 1 -0.20 0.04 -0.05 -0.38 0.08 -0.11 0.33 -0.01 0.07 15 1 0.13 0.02 0.08 -0.30 -0.07 -0.15 -0.28 -0.09 -0.14 16 1 0.15 -0.31 -0.10 -0.32 -0.05 -0.11 -0.34 -0.14 -0.15 22 23 24 A A A Frequencies -- 1132.4286 1176.4523 1247.8488 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3243 3.2346 0.8775 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 0.01 0.00 0.00 -0.03 0.04 0.02 0.05 0.00 -0.05 3 6 -0.05 0.00 0.14 -0.01 0.00 0.00 0.01 0.00 0.00 4 6 0.05 0.00 -0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.00 0.00 -0.03 -0.04 0.02 -0.05 0.00 0.05 6 6 0.00 0.00 0.00 0.06 -0.07 -0.04 0.01 -0.03 -0.02 7 1 -0.01 -0.01 -0.01 -0.20 0.60 0.13 -0.26 0.55 0.21 8 1 -0.03 0.00 -0.02 -0.04 0.06 0.14 0.03 -0.01 -0.08 9 1 -0.03 -0.44 -0.17 0.04 0.00 0.01 -0.01 0.01 0.01 10 1 -0.14 0.46 0.12 0.05 -0.01 0.03 0.04 0.00 0.03 11 1 0.07 -0.04 0.04 -0.04 -0.17 0.05 -0.12 -0.20 0.10 12 1 0.01 -0.01 0.01 -0.20 -0.60 0.13 0.26 0.55 -0.21 13 1 0.03 0.00 0.02 -0.04 -0.06 0.14 -0.03 -0.01 0.08 14 1 0.03 -0.44 0.17 0.04 0.00 0.01 0.01 0.01 -0.01 15 1 0.14 0.46 -0.12 0.05 0.01 0.03 -0.04 0.00 -0.03 16 1 -0.07 -0.04 -0.04 -0.04 0.17 0.05 0.12 -0.20 -0.10 25 26 27 A A A Frequencies -- 1298.0772 1306.1321 1324.1652 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3229 23.8736 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 0.00 0.00 2 6 0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.04 0.00 -0.01 0.07 0.00 4 6 0.01 0.00 0.00 0.00 -0.04 0.00 0.01 0.07 0.00 5 6 0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 6 6 -0.04 0.04 0.05 0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.19 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 0.16 -0.01 -0.30 -0.04 0.00 -0.02 0.01 0.00 -0.02 9 1 -0.02 0.01 0.00 -0.11 0.44 0.22 0.15 -0.41 -0.26 10 1 -0.03 0.00 -0.02 0.08 -0.43 -0.23 0.07 -0.39 -0.29 11 1 0.19 0.42 -0.12 -0.04 0.02 -0.01 0.01 -0.02 0.01 12 1 -0.18 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 13 1 0.16 0.01 -0.30 -0.04 0.00 -0.02 -0.01 0.00 0.02 14 1 -0.02 -0.01 0.00 -0.11 -0.44 0.22 -0.15 -0.41 0.26 15 1 -0.03 0.00 -0.02 0.08 0.43 -0.23 -0.07 -0.39 0.28 16 1 0.19 -0.42 -0.12 -0.04 -0.02 -0.01 -0.01 -0.02 -0.01 28 29 30 A A A Frequencies -- 1328.2319 1388.7054 1443.9654 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7919 IR Inten -- 9.6784 15.5366 1.3772 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.03 0.07 0.12 -0.07 0.05 -0.21 -0.04 2 6 -0.03 0.02 0.03 -0.10 0.07 0.12 0.03 0.08 0.06 3 6 0.00 0.00 0.00 -0.02 0.04 -0.01 -0.07 0.26 -0.03 4 6 0.00 0.00 0.00 -0.02 -0.04 -0.01 -0.07 -0.26 -0.03 5 6 0.03 0.02 -0.03 -0.10 -0.07 0.12 0.03 -0.08 0.06 6 6 0.02 0.03 -0.03 0.07 -0.12 -0.06 0.05 0.21 -0.04 7 1 0.06 -0.17 -0.05 0.15 -0.18 -0.18 -0.09 0.03 -0.01 8 1 0.26 0.01 -0.42 0.25 0.06 -0.41 -0.24 0.02 0.05 9 1 0.00 0.02 0.01 0.08 -0.03 -0.02 0.30 -0.05 -0.12 10 1 0.00 0.00 0.01 0.05 0.02 0.08 0.14 0.04 0.31 11 1 -0.15 -0.44 0.09 0.01 0.32 -0.01 -0.25 0.08 -0.09 12 1 -0.06 -0.17 0.05 0.15 0.18 -0.18 -0.09 -0.03 -0.01 13 1 -0.26 0.00 0.42 0.25 -0.06 -0.41 -0.24 -0.02 0.05 14 1 0.00 0.02 -0.01 0.08 0.03 -0.02 0.30 0.06 -0.12 15 1 0.00 0.00 -0.01 0.05 -0.02 0.08 0.14 -0.04 0.31 16 1 0.15 -0.44 -0.09 0.01 -0.32 -0.01 -0.25 -0.08 -0.09 31 32 33 A A A Frequencies -- 1605.8676 1609.6727 2704.6838 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6009 10.7589 4.6859 IR Inten -- 1.6020 0.1673 0.7442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 0.12 0.25 -0.21 -0.23 0.00 0.00 0.00 2 6 0.12 -0.15 -0.13 -0.20 0.18 0.20 0.00 0.01 -0.01 3 6 0.01 0.39 0.01 -0.01 -0.01 -0.01 -0.02 0.00 0.05 4 6 0.01 -0.39 0.00 0.01 -0.01 0.01 0.02 0.00 -0.05 5 6 0.12 0.15 -0.13 0.20 0.19 -0.20 0.00 0.01 0.01 6 6 -0.14 -0.35 0.12 -0.25 -0.21 0.23 0.00 0.00 0.00 7 1 0.01 0.02 0.07 -0.08 0.37 0.00 0.02 0.02 -0.03 8 1 0.05 -0.10 -0.04 0.02 0.16 -0.09 0.01 -0.08 0.00 9 1 0.08 0.00 -0.19 0.00 0.02 0.01 0.06 0.26 -0.39 10 1 -0.11 0.00 0.18 -0.06 0.03 -0.02 -0.24 -0.27 0.33 11 1 0.11 -0.13 -0.01 0.09 -0.16 -0.09 0.05 -0.05 -0.14 12 1 0.01 -0.03 0.07 0.08 0.37 0.00 -0.02 0.02 0.03 13 1 0.05 0.09 -0.05 -0.02 0.16 0.09 -0.01 -0.08 0.00 14 1 0.08 0.00 -0.19 0.00 0.02 -0.02 -0.06 0.26 0.39 15 1 -0.11 -0.01 0.18 0.05 0.03 0.02 0.24 -0.27 -0.33 16 1 0.11 0.14 -0.02 -0.09 -0.16 0.09 -0.05 -0.05 0.14 34 35 36 A A A Frequencies -- 2708.7078 2711.7487 2735.8092 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4357 10.0226 86.9672 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 0.04 -0.04 -0.01 -0.04 0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.03 0.00 0.06 5 6 0.01 -0.04 -0.04 0.01 -0.04 -0.04 0.00 0.00 0.00 6 6 -0.01 0.00 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 7 1 0.09 0.08 -0.11 -0.11 -0.10 0.14 -0.02 -0.02 0.02 8 1 0.05 -0.36 0.01 -0.05 0.37 -0.01 -0.01 0.06 0.00 9 1 0.00 0.02 -0.02 0.01 0.07 -0.10 0.06 0.27 -0.39 10 1 0.03 0.03 -0.04 -0.06 -0.07 0.09 0.24 0.29 -0.34 11 1 -0.18 0.16 0.53 -0.17 0.16 0.49 0.01 -0.01 -0.03 12 1 0.09 -0.08 -0.11 0.11 -0.10 -0.14 -0.02 0.02 0.02 13 1 0.05 0.35 0.01 0.05 0.37 0.01 -0.01 -0.06 0.00 14 1 0.00 -0.02 -0.02 -0.02 0.07 0.10 0.06 -0.27 -0.39 15 1 0.03 -0.03 -0.04 0.06 -0.07 -0.09 0.24 -0.29 -0.34 16 1 -0.18 -0.16 0.53 0.16 0.16 -0.49 0.01 0.01 -0.03 37 38 39 A A A Frequencies -- 2752.0793 2758.4276 2762.5904 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9013 90.7261 28.1087 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.01 -0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.02 0.00 5 6 0.00 0.02 0.01 0.00 0.02 0.00 -0.01 -0.03 0.02 6 6 -0.03 0.03 0.03 -0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 0.47 0.16 0.14 -0.20 -0.02 -0.01 0.02 8 1 0.02 -0.16 0.01 -0.04 0.28 -0.03 -0.06 0.50 -0.05 9 1 -0.01 -0.02 0.04 -0.07 -0.21 0.36 -0.04 -0.13 0.21 10 1 -0.01 -0.01 0.02 0.19 0.20 -0.28 -0.11 -0.12 0.16 11 1 0.04 -0.03 -0.11 -0.02 0.04 0.07 0.10 -0.13 -0.32 12 1 0.37 -0.32 -0.47 0.16 -0.14 -0.20 0.02 -0.01 -0.02 13 1 -0.02 -0.16 -0.01 -0.04 -0.28 -0.03 0.06 0.50 0.05 14 1 0.01 -0.02 -0.04 -0.07 0.21 0.36 0.04 -0.13 -0.21 15 1 0.01 -0.01 -0.02 0.19 -0.20 -0.28 0.11 -0.12 -0.16 16 1 -0.04 -0.03 0.11 -0.02 -0.04 0.07 -0.10 -0.13 0.32 40 41 42 A A A Frequencies -- 2763.7502 2771.6692 2774.1287 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1156 24.7831 140.9769 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.02 0.01 -0.03 -0.02 -0.01 0.01 0.01 3 6 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.01 0.04 0.00 4 6 0.00 0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 6 -0.01 0.00 0.02 0.01 0.03 -0.02 0.01 0.01 -0.01 6 6 -0.03 0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 -0.42 0.04 0.03 -0.04 0.04 0.03 -0.05 8 1 0.01 -0.10 0.01 -0.06 0.51 -0.05 0.03 -0.26 0.03 9 1 0.03 0.10 -0.16 0.04 0.12 -0.20 -0.07 -0.22 0.37 10 1 -0.07 -0.07 0.11 -0.12 -0.13 0.18 -0.21 -0.22 0.31 11 1 0.07 -0.07 -0.20 -0.09 0.12 0.29 -0.06 0.07 0.19 12 1 0.34 -0.29 -0.42 0.04 -0.03 -0.04 -0.04 0.03 0.05 13 1 0.01 0.10 0.01 -0.06 -0.51 -0.05 -0.03 -0.26 -0.03 14 1 0.03 -0.10 -0.17 0.04 -0.12 -0.20 0.07 -0.22 -0.37 15 1 -0.07 0.07 0.11 -0.12 0.13 0.18 0.21 -0.22 -0.31 16 1 0.07 0.07 -0.20 -0.09 -0.12 0.29 0.06 0.07 -0.19 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24401 466.80826 734.94725 X 0.99964 -0.00042 -0.02686 Y 0.00042 1.00000 -0.00003 Z 0.02686 0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39919 3.86613 2.45561 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.52 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.91 1292.04 1329.74 1333.84 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.21 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128987D-45 -45.889453 -105.664369 Total V=0 0.356935D+14 13.552589 31.205989 Vib (Bot) 0.328613D-58 -58.483315 -134.662809 Vib (Bot) 1 0.139935D+01 0.145926 0.336007 Vib (Bot) 2 0.994129D+00 -0.002557 -0.005888 Vib (Bot) 3 0.708792D+00 -0.149481 -0.344193 Vib (Bot) 4 0.517893D+00 -0.285760 -0.657987 Vib (Bot) 5 0.435843D+00 -0.360670 -0.830473 Vib (Bot) 6 0.361547D+00 -0.441836 -1.017364 Vib (Bot) 7 0.254013D+00 -0.595145 -1.370371 Vib (V=0) 0.909341D+01 0.958727 2.207549 Vib (V=0) 1 0.198599D+01 0.297978 0.686119 Vib (V=0) 2 0.161279D+01 0.207577 0.477963 Vib (V=0) 3 0.136740D+01 0.135896 0.312913 Vib (V=0) 4 0.121987D+01 0.086314 0.198744 Vib (V=0) 5 0.116329D+01 0.065690 0.151256 Vib (V=0) 6 0.111702D+01 0.048062 0.110666 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128065 11.807806 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020192 0.000038123 0.000015621 2 6 0.000027859 -0.000011161 -0.000011988 3 6 -0.000000999 -0.000038421 -0.000008580 4 6 -0.000004786 0.000031027 -0.000004526 5 6 0.000021962 0.000009300 -0.000005154 6 6 -0.000020067 -0.000030235 0.000011219 7 1 0.000003423 0.000001861 0.000003445 8 1 0.000000388 -0.000000937 -0.000000403 9 1 -0.000008217 -0.000000047 -0.000000998 10 1 -0.000011505 0.000002058 -0.000007585 11 1 0.000015992 -0.000002433 0.000012709 12 1 0.000000484 -0.000001153 0.000000842 13 1 -0.000001247 0.000002287 -0.000005115 14 1 -0.000006583 -0.000002213 0.000000296 15 1 -0.000000930 0.000001400 -0.000002543 16 1 0.000004418 0.000000542 0.000002761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038421 RMS 0.000013369 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000032862 RMS 0.000005996 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 --- -0.09127 0.00170 0.00617 0.00756 0.01017 Eigenvalues --- 0.01265 0.01523 0.01646 0.01868 0.02075 Eigenvalues --- 0.02120 0.02504 0.02571 0.02887 0.03275 Eigenvalues --- 0.03912 0.04373 0.04589 0.05190 0.05637 Eigenvalues --- 0.06096 0.06207 0.07404 0.08460 0.09962 Eigenvalues --- 0.10826 0.10938 0.12413 0.21568 0.22382 Eigenvalues --- 0.24254 0.26004 0.26470 0.27012 0.27046 Eigenvalues --- 0.27211 0.27700 0.27803 0.39975 0.54369 Eigenvalues --- 0.55830 0.63938 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D6 D41 1 -0.56893 -0.51711 0.21242 0.19257 -0.17262 A34 R2 D42 R7 R1 1 -0.16543 -0.15599 -0.15450 0.15393 0.13778 Angle between quadratic step and forces= 72.87 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020270 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R2 2.66658 0.00002 0.00000 0.00003 0.00003 2.66661 R3 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R4 3.99613 0.00001 0.00000 0.00013 0.00013 3.99626 R5 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R6 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R7 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R8 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R9 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 R10 4.40816 0.00001 0.00000 0.00023 0.00023 4.40839 R11 3.99643 0.00001 0.00000 -0.00017 -0.00017 3.99626 R12 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R13 4.40772 0.00001 0.00000 0.00066 0.00066 4.40839 R14 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R15 2.60739 -0.00002 0.00000 -0.00001 -0.00001 2.60738 R16 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R17 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R18 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R19 4.29885 0.00001 0.00000 0.00102 0.00102 4.29987 A1 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A2 2.09684 0.00000 0.00000 0.00001 0.00002 2.09686 A3 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A4 1.74411 0.00000 0.00000 -0.00010 -0.00010 1.74401 A5 2.11112 0.00000 0.00000 0.00000 0.00000 2.11113 A6 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A7 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A8 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A9 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A10 1.57193 0.00000 0.00000 0.00015 0.00015 1.57209 A11 1.56410 0.00000 0.00000 -0.00010 -0.00010 1.56401 A12 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A13 2.11011 0.00000 0.00000 0.00002 0.00002 2.11013 A14 1.72123 0.00000 0.00000 -0.00010 -0.00010 1.72113 A15 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 A16 2.04281 0.00000 0.00000 0.00015 0.00015 2.04296 A17 1.28232 0.00000 0.00000 0.00003 0.00003 1.28235 A18 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A19 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A20 1.72100 0.00000 0.00000 0.00013 0.00013 1.72113 A21 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A22 1.56373 0.00000 0.00000 0.00028 0.00028 1.56401 A23 1.57205 0.00000 0.00000 0.00004 0.00004 1.57209 A24 1.99334 0.00000 0.00000 -0.00010 -0.00010 1.99325 A25 2.04302 0.00000 0.00000 -0.00006 -0.00006 2.04296 A26 1.74400 0.00000 0.00000 0.00001 0.00001 1.74401 A27 1.78154 0.00000 0.00000 -0.00019 -0.00019 1.78134 A28 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A29 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A30 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A31 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A32 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A33 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A34 1.42023 0.00000 0.00000 -0.00029 -0.00029 1.41994 D1 -1.04079 0.00000 0.00000 0.00010 0.00010 -1.04069 D2 -2.97171 0.00000 0.00000 0.00011 0.00011 -2.97159 D3 0.58414 0.00000 0.00000 0.00011 0.00011 0.58425 D4 1.91858 0.00000 0.00000 0.00013 0.00013 1.91871 D5 -0.01234 0.00000 0.00000 0.00015 0.00015 -0.01219 D6 -2.73968 0.00000 0.00000 0.00015 0.00015 -2.73953 D7 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D8 2.96283 0.00000 0.00000 -0.00021 -0.00021 2.96261 D9 -2.96236 0.00000 0.00000 -0.00026 -0.00026 -2.96261 D10 0.00025 0.00000 0.00000 -0.00025 -0.00025 0.00000 D11 0.90851 0.00000 0.00000 0.00031 0.00031 0.90882 D12 -1.23572 0.00000 0.00000 0.00023 0.00023 -1.23549 D13 3.05415 0.00000 0.00000 0.00030 0.00030 3.05445 D14 3.08756 0.00000 0.00000 0.00030 0.00030 3.08785 D15 0.94332 0.00000 0.00000 0.00021 0.00021 0.94354 D16 -1.04999 0.00000 0.00000 0.00028 0.00028 -1.04971 D17 0.00035 0.00000 0.00000 -0.00035 -0.00035 0.00000 D18 1.78045 0.00000 0.00000 -0.00002 -0.00002 1.78043 D19 0.45713 0.00000 0.00000 -0.00035 -0.00035 0.45678 D20 -1.78807 0.00000 0.00000 -0.00040 -0.00040 -1.78847 D21 1.78861 0.00000 0.00000 -0.00014 -0.00014 1.78847 D22 -2.71447 0.00000 0.00000 0.00018 0.00018 -2.71429 D23 2.24539 0.00000 0.00000 -0.00014 -0.00014 2.24525 D24 0.00019 0.00000 0.00000 -0.00019 -0.00019 0.00000 D25 -1.78018 0.00000 0.00000 -0.00024 -0.00024 -1.78043 D26 -0.00008 0.00000 0.00000 0.00008 0.00008 0.00000 D27 -1.32340 0.00000 0.00000 -0.00025 -0.00025 -1.32365 D28 2.71458 0.00000 0.00000 -0.00029 -0.00029 2.71429 D29 -0.45651 0.00000 0.00000 -0.00026 -0.00026 -0.45678 D30 1.32359 0.00000 0.00000 0.00006 0.00006 1.32365 D31 0.00027 0.00000 0.00000 -0.00027 -0.00027 0.00000 D32 -2.24493 0.00000 0.00000 -0.00031 -0.00031 -2.24525 D33 -0.90907 0.00000 0.00000 0.00025 0.00025 -0.90882 D34 -3.08822 0.00000 0.00000 0.00036 0.00036 -3.08785 D35 -3.05462 0.00000 0.00000 0.00018 0.00018 -3.05445 D36 1.04942 0.00000 0.00000 0.00029 0.00029 1.04971 D37 1.23522 0.00000 0.00000 0.00027 0.00027 1.23549 D38 -0.94393 0.00000 0.00000 0.00039 0.00039 -0.94354 D39 1.04052 0.00000 0.00000 0.00017 0.00017 1.04069 D40 -1.91888 0.00000 0.00000 0.00017 0.00017 -1.91871 D41 -0.58391 0.00000 0.00000 -0.00034 -0.00034 -0.58425 D42 2.73987 0.00000 0.00000 -0.00034 -0.00034 2.73953 D43 2.97168 0.00000 0.00000 -0.00008 -0.00008 2.97159 D44 0.01228 0.00000 0.00000 -0.00009 -0.00009 0.01219 D45 2.14201 0.00000 0.00000 0.00013 0.00013 2.14214 D46 -0.39580 0.00000 0.00000 0.00014 0.00014 -0.39566 D47 -1.38481 0.00000 0.00000 -0.00012 -0.00012 -1.38493 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000802 0.001800 YES RMS Displacement 0.000203 0.001200 YES Predicted change in Energy=-1.879051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0819 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0856 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3818 -DE/DX = 0.0 ! ! R8 R(3,9) 1.0833 -DE/DX = 0.0 ! ! R9 R(3,15) 1.0828 -DE/DX = 0.0 ! ! R10 R(3,16) 2.3327 -DE/DX = 0.0 ! ! R11 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R12 R(4,10) 1.0828 -DE/DX = 0.0 ! ! R13 R(4,11) 2.3325 -DE/DX = 0.0 ! ! R14 R(4,14) 1.0833 -DE/DX = 0.0 ! ! R15 R(5,6) 1.3798 -DE/DX = 0.0 ! ! R16 R(5,11) 1.0855 -DE/DX = 0.0 ! ! R17 R(5,13) 1.0819 -DE/DX = 0.0 ! ! R18 R(6,12) 1.0897 -DE/DX = 0.0 ! ! R19 R(10,11) 2.2749 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7144 -DE/DX = 0.0 ! ! A2 A(2,1,7) 120.1401 -DE/DX = 0.0 ! ! A3 A(6,1,7) 118.341 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9299 -DE/DX = 0.0 ! ! A5 A(1,2,8) 120.9584 -DE/DX = 0.0 ! ! A6 A(1,2,16) 121.7648 -DE/DX = 0.0 ! ! A7 A(3,2,8) 102.0612 -DE/DX = 0.0 ! ! A8 A(8,2,16) 113.367 -DE/DX = 0.0 ! ! A9 A(2,3,4) 109.8867 -DE/DX = 0.0 ! ! A10 A(2,3,9) 90.0651 -DE/DX = 0.0 ! ! A11 A(2,3,15) 89.6165 -DE/DX = 0.0 ! ! A12 A(4,3,9) 120.6493 -DE/DX = 0.0 ! ! A13 A(4,3,15) 120.9004 -DE/DX = 0.0 ! ! A14 A(4,3,16) 98.6193 -DE/DX = 0.0 ! ! A15 A(9,3,15) 114.2082 -DE/DX = 0.0 ! ! A16 A(9,3,16) 117.0445 -DE/DX = 0.0 ! ! A17 A(15,3,16) 73.4715 -DE/DX = 0.0 ! ! A18 A(3,4,5) 109.888 -DE/DX = 0.0 ! ! A19 A(3,4,10) 120.9039 -DE/DX = 0.0 ! ! A20 A(3,4,11) 98.606 -DE/DX = 0.0 ! ! A21 A(3,4,14) 120.6494 -DE/DX = 0.0 ! ! A22 A(5,4,10) 89.5951 -DE/DX = 0.0 ! ! A23 A(5,4,14) 90.0716 -DE/DX = 0.0 ! ! A24 A(10,4,14) 114.2101 -DE/DX = 0.0 ! ! A25 A(11,4,14) 117.0565 -DE/DX = 0.0 ! ! A26 A(4,5,6) 99.924 -DE/DX = 0.0 ! ! A27 A(4,5,13) 102.0745 -DE/DX = 0.0 ! ! A28 A(6,5,11) 121.7687 -DE/DX = 0.0 ! ! A29 A(6,5,13) 120.9612 -DE/DX = 0.0 ! ! A30 A(11,5,13) 113.3656 -DE/DX = 0.0 ! ! A31 A(1,6,5) 120.7126 -DE/DX = 0.0 ! ! A32 A(1,6,12) 118.3422 -DE/DX = 0.0 ! ! A33 A(5,6,12) 120.1411 -DE/DX = 0.0 ! ! A34 A(5,11,10) 81.3733 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6326 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -170.2663 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 33.4688 -DE/DX = 0.0 ! ! D4 D(7,1,2,3) 109.9266 -DE/DX = 0.0 ! ! D5 D(7,1,2,8) -0.7071 -DE/DX = 0.0 ! ! D6 D(7,1,2,16) -156.972 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0126 -DE/DX = 0.0 ! ! D8 D(2,1,6,12) 169.7576 -DE/DX = 0.0 ! ! D9 D(7,1,6,5) -169.7306 -DE/DX = 0.0 ! ! D10 D(7,1,6,12) 0.0144 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0537 -DE/DX = 0.0 ! ! D12 D(1,2,3,9) -70.8018 -DE/DX = 0.0 ! ! D13 D(1,2,3,15) 174.9899 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) 176.9039 -DE/DX = 0.0 ! ! D15 D(8,2,3,9) 54.0485 -DE/DX = 0.0 ! ! D16 D(8,2,3,15) -60.1598 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) 0.02 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 102.0124 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 26.1916 -DE/DX = 0.0 ! ! D20 D(2,3,4,14) -102.4489 -DE/DX = 0.0 ! ! D21 D(9,3,4,5) 102.4798 -DE/DX = 0.0 ! ! D22 D(9,3,4,10) -155.5278 -DE/DX = 0.0 ! ! D23 D(9,3,4,11) 128.6513 -DE/DX = 0.0 ! ! D24 D(9,3,4,14) 0.0109 -DE/DX = 0.0 ! ! D25 D(15,3,4,5) -101.997 -DE/DX = 0.0 ! ! D26 D(15,3,4,10) -0.0046 -DE/DX = 0.0 ! ! D27 D(15,3,4,11) -75.8254 -DE/DX = 0.0 ! ! D28 D(15,3,4,14) 155.5341 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) -26.1563 -DE/DX = 0.0 ! ! D30 D(16,3,4,10) 75.8361 -DE/DX = 0.0 ! ! D31 D(16,3,4,11) 0.0152 -DE/DX = 0.0 ! ! D32 D(16,3,4,14) -128.6252 -DE/DX = 0.0 ! ! D33 D(3,4,5,6) -52.0858 -DE/DX = 0.0 ! ! D34 D(3,4,5,13) -176.9417 -DE/DX = 0.0 ! ! D35 D(10,4,5,6) -175.017 -DE/DX = 0.0 ! ! D36 D(10,4,5,13) 60.1271 -DE/DX = 0.0 ! ! D37 D(14,4,5,6) 70.7729 -DE/DX = 0.0 ! ! D38 D(14,4,5,13) -54.0831 -DE/DX = 0.0 ! ! D39 D(4,5,6,1) 59.6173 -DE/DX = 0.0 ! ! D40 D(4,5,6,12) -109.9438 -DE/DX = 0.0 ! ! D41 D(11,5,6,1) -33.4557 -DE/DX = 0.0 ! ! D42 D(11,5,6,12) 156.9832 -DE/DX = 0.0 ! ! D43 D(13,5,6,1) 170.2645 -DE/DX = 0.0 ! ! D44 D(13,5,6,12) 0.7034 -DE/DX = 0.0 ! ! D45 D(6,5,11,10) 122.7279 -DE/DX = 0.0 ! ! D46 D(10,5,11,4) -22.6779 -DE/DX = 0.0 ! ! D47 D(13,5,11,10) -79.344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-281|Freq|RPM6|ZDO|C6H10|ALS15|06-Feb-2018|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,1.2598635891,0.7061921685,-0.2980466589|C,0.3869 508301,1.4104721939,0.5055900491|C,-1.4564249626,0.6901782744,-0.23935 29198|C,-1.4555840741,-0.6915937721,-0.2396411724|C,0.3885300041,-1.41 00525078,0.5056957933|C,1.2607437809,-0.7049004483,-0.2978999117|H,1.8 379504054,1.2237588429,-1.063108361|H,0.2716003991,2.4808189828,0.3978 506104|H,-1.3023588476,1.2427266314,-1.1583528946|H,-1.9748853146,-1.2 481936329,0.530400654|H,0.0821658667,-1.0400442944,1.4791690522|H,1.83 96621747,-1.2219247388,-1.0627000033|H,0.2744555113,-2.4805562366,0.39 8198625|H,-1.3006727097,-1.2435691475,-1.1588362382|H,-1.9764844728,1. 2457679898,0.5309094412|H,0.08145482,1.0403516946,1.4793029348||Versio n=EM64W-G09RevD.01|State=1-A|HF=0.1128602|RMSD=3.128e-009|RMSF=1.337e- 005|ZeroPoint=0.1292311|Thermal=0.1356491|Dipole=-0.2085433,-0.0000802 ,0.0602469|DipoleDeriv=-0.2889467,-0.1402447,-0.0567932,0.0830387,-0.1 167635,0.0729241,0.0772118,-0.0382091,-0.1777009,-0.0161126,-0.0285777 ,0.0337808,0.0159077,-0.3493994,0.0160656,0.0201783,-0.0223809,-0.2935 527,-0.3830315,0.1836785,0.0495629,0.012441,-0.2244898,0.0139536,-0.06 92953,0.0024611,-0.3039117,-0.3828049,-0.1839148,0.0495608,-0.0127936, -0.2245374,-0.0139343,-0.0692143,-0.0025503,-0.3038501,-0.0163841,0.02 89118,0.0338276,-0.0153827,-0.3495137,-0.0159753,0.0201046,0.0224346,- 0.2936428,-0.2886373,0.1400861,-0.0566571,-0.0832677,-0.1164926,-0.073 021,0.077105,0.038277,-0.1776386,0.1833115,0.0587663,-0.0167253,0.0730 955,0.1121441,-0.0413679,-0.0594532,-0.047583,0.1673833,0.1014378,-0.0 27228,0.0085778,0.0110477,0.2531734,0.0261903,0.0073868,-0.0250459,0.1 102004,0.108205,0.0059001,-0.008733,-0.0306129,0.1317298,-0.0394336,0. 0924194,-0.0751595,0.1672442,0.1897785,0.0221808,0.0023782,0.0555854,0 .1310919,-0.0216381,-0.07633,-0.0634318,0.1312405,0.1051046,0.0213662, -0.0120981,0.0009187,0.0626136,0.0299116,0.0081966,-0.0756398,0.198971 5,0.1834763,-0.0586862,-0.016786,-0.073012,0.1119965,0.0413645,-0.0594 628,0.0475174,0.1673521,0.1013934,0.0270508,0.008601,-0.0112417,0.2532 227,-0.0262177,0.0073284,0.0250317,0.1102166,0.1081263,-0.0058973,-0.0 088148,0.0305745,0.1316897,0.0394284,0.092361,0.0752624,0.1672946,0.18 98646,-0.0221035,0.0023286,-0.0554459,0.1309639,0.0216509,-0.0763855,0 .063355,0.1312897,0.1051172,-0.0212868,-0.0120356,-0.0008479,0.062598, -0.0299022,0.0080952,0.0756611,0.1989548|Polar=62.6212531,-0.0047406,6 7.1567971,-7.0107816,-0.0053326,33.6956974|HyperPolar=62.0848085,0.031 7216,7.6372529,-0.0138895,20.1020826,-0.0129761,11.9374208,5.8636159,- 0.0016598,-1.8781941|PG=C01 [X(C6H10)]|NImag=1||0.38788723,-0.05053365 ,0.62436770,-0.24411949,0.02643456,0.40439351,-0.16773619,0.01170104,0 .10887674,0.18704659,0.13918633,-0.16581173,-0.12221628,-0.16012420,0. 51140121,0.15773253,-0.10543072,-0.20513196,-0.22258180,0.06326295,0.4 6086783,-0.05094853,0.07329429,0.03157840,0.10515894,0.01155189,0.0021 7793,0.12309821,-0.03929746,0.08401626,0.03603206,0.12217015,-0.004393 68,0.00130703,-0.12951896,0.62051157,-0.01327188,0.02694221,0.01354681 ,0.04070694,0.00416229,-0.00943976,-0.12113042,-0.04691415,0.38196959, -0.03083182,0.06267305,0.02411812,0.07132571,-0.00602950,-0.00399194,- 0.11022326,-0.07956310,-0.01498530,0.12284210,0.02917947,-0.08209693,- 0.03146068,-0.11008419,-0.00862893,-0.00091862,0.07993468,-0.37924111, 0.03014768,0.12891247,0.62079052,-0.00792055,0.02553004,0.01002067,0.0 2720343,-0.00291170,-0.00104074,-0.01493260,-0.03030863,-0.07586548,-0 .12115577,0.04687595,0.38198976,0.03665181,-0.12844898,-0.03316946,-0. 11007304,0.00170880,0.00726624,0.07119790,0.11013299,0.02722322,0.1052 5390,-0.12202037,0.04066452,0.18687153,-0.01998242,-0.04792853,0.02073 777,-0.00181781,-0.00862574,0.00309055,0.00611251,-0.00850078,0.002939 87,-0.01143138,-0.00453226,-0.00411753,0.15972928,0.51176986,0.0011006 6,0.03072139,0.00746787,0.00725989,-0.00308389,-0.00305470,-0.00398401 ,0.00092556,-0.00103709,0.00219237,-0.00132115,-0.00943016,-0.22263078 ,-0.06352575,0.46078423,-0.07164384,0.04616424,0.01366322,0.03648347,0 .02007622,0.00112921,-0.03072257,-0.02911625,-0.00789841,-0.05089282,0 .03914538,-0.01323305,-0.16765192,-0.13920765,0.15765790,0.38788381,-0 .04587910,-0.28669483,0.04751165,0.12855475,-0.04776636,-0.03071736,-0 .06262889,-0.08218698,-0.02555694,-0.07342661,0.08397838,-0.02693491,- 0.01174256,-0.16596876,0.10560909,0.05020610,0.62448284,0.01372726,-0. 04744286,-0.08048108,-0.03316789,-0.02076593,0.00747756,0.02409485,0.0 3149152,0.01003028,0.03161356,-0.03600312,0.01353866,0.10877767,0.1223 3169,-0.20513575,-0.24413275,-0.02678236,0.40432930,-0.09222503,-0.041 60809,0.06671895,-0.01076103,-0.00342484,0.02479881,-0.00235078,-0.002 84320,-0.00090609,-0.00167482,0.00299344,-0.00089808,0.00556607,0.0004 2338,0.00151027,0.00109876,-0.01099244,0.00457470,0.09979206,-0.045749 07,-0.07483493,0.06231440,0.00674689,0.00646737,-0.00889381,-0.0000246 6,-0.00034687,0.00002075,0.00001162,0.00054115,-0.00012344,0.00053825, -0.00303943,-0.00037494,-0.01611024,-0.03134228,0.02193085,0.05351858, 0.10370517,0.06310605,0.06603827,-0.12568398,0.02722191,0.00159895,-0. 02126003,-0.00225023,-0.00291611,-0.00124076,-0.00202033,0.00216255,-0 .00076839,0.00442205,0.00012228,0.00148724,0.00441148,0.00726901,0.000 21466,-0.09727468,-0.07376225,0.14696947,-0.00313925,0.02504332,0.0034 9909,-0.03619239,0.01774659,-0.00261757,-0.00395858,-0.00735599,-0.000 95063,-0.00171227,0.00152020,-0.00075399,0.00114982,-0.00085083,-0.000 24714,0.00136220,0.00020902,0.00554010,-0.00160284,0.00026881,-0.00114 942,0.03931792,0.01248915,-0.02689792,-0.00681596,0.02070667,-0.220418 14,0.01959034,-0.00382999,-0.00481503,-0.00106789,-0.00030584,0.000288 45,-0.00010025,0.00031895,0.00028992,-0.00018822,0.00219664,-0.0008785 7,0.00007858,-0.00004947,0.00045913,-0.00073111,-0.03032801,0.26534172 ,0.00663517,-0.01808636,0.00110751,-0.00185234,0.02157861,-0.03784022, -0.00173570,-0.00352217,-0.00003369,-0.00088609,0.00107831,-0.00050233 ,0.00074091,-0.00028494,0.00000810,0.00260745,-0.00118533,0.00158717,- 0.00069396,-0.00083396,-0.00067853,-0.00596333,-0.01847354,0.04048563, 0.00134512,-0.00739195,-0.00453928,-0.01869337,-0.00127755,-0.00843542 ,-0.02793916,0.00159100,0.02744517,0.01163892,-0.01301580,0.00278268,- 0.00947821,0.00021129,0.00011331,0.00280546,0.00746241,-0.00272513,0.0 0009257,0.00001363,0.00014629,-0.00024889,-0.00026770,-0.00054131,0.03 596106,0.00075446,-0.00073207,-0.00042124,-0.00151004,0.00060856,0.000 09891,-0.01061201,-0.07988872,0.07989868,-0.00482892,-0.03294982,0.027 29120,-0.00118972,-0.00040532,-0.00002885,-0.00008219,0.00092728,-0.00 028789,0.00001752,0.00007208,-0.00002728,-0.00059502,0.00003144,-0.000 57830,0.01577088,0.10988318,0.00067311,-0.00383202,-0.00178540,-0.0130 8396,-0.00078728,-0.00619672,0.03016560,0.08801770,-0.17186478,0.00392 465,0.00771529,-0.00113960,-0.00382979,0.00006337,0.00027013,0.0020114 0,0.00343580,-0.00164411,0.00011174,-0.00006979,0.00026388,-0.00030208 ,-0.00054980,-0.00010743,-0.02826212,-0.10001255,0.20062957,0.00290974 ,-0.00825731,-0.00303795,-0.00961348,-0.00003212,0.00026765,0.00884012 ,0.00427001,0.00656663,-0.06684258,-0.06179100,0.07088851,-0.02637783, 0.00129982,0.00092259,0.00343403,0.00835174,-0.00374314,0.00025153,0.0 0001761,0.00028717,0.00015972,-0.00003782,0.00009278,0.00395936,0.0005 2580,0.00122404,0.08465824,0.00010993,0.00101846,0.00019916,0.00118504 ,-0.00042646,0.00002755,-0.01536665,-0.03285620,0.02338442,-0.04730460 ,-0.08064204,0.06569135,0.00140864,0.00057822,0.00022087,-0.00055661,- 0.00089650,0.00046218,-0.00012064,-0.00006864,0.00004529,-0.00013625,- 0.00002446,-0.00011274,-0.00045164,-0.00299702,-0.00011255,0.05738919, 0.11034434,0.00024356,-0.00309169,-0.00087432,-0.00393778,0.00000603,- 0.00022812,0.00603775,0.01445465,0.00084840,0.06834310,0.06303986,-0.1 3145140,-0.00423406,0.00033796,0.00115580,0.00144828,0.00262795,-0.001 43852,0.00024693,0.00010576,-0.00004602,0.00017148,0.00001955,0.000170 23,0.00195477,0.00031526,0.00046681,-0.08055081,-0.08394187,0.14970630 ,-0.00564527,0.01017447,0.00279989,0.01042214,-0.00055444,-0.00053011, -0.00738169,-0.00892200,-0.00332877,-0.01604108,0.01186549,-0.01163569 ,-0.02829432,0.01778616,0.04260218,-0.01530691,-0.01220786,0.02993381, -0.00041349,0.00011533,-0.00037189,0.00003753,-0.00006858,0.00005454,0 .00085924,0.00007532,0.00039361,-0.00066020,-0.00003253,-0.00074120,0. 05442328,0.00147204,-0.00386108,-0.00021946,-0.00366552,-0.00248175,0. 00201968,0.00270852,0.00235575,0.00132961,0.00407076,-0.00209707,0.002 61565,0.01283119,-0.05733393,-0.05616611,-0.00367499,0.01161521,0.0099 5590,-0.00009933,0.00003959,-0.00005575,-0.00008489,0.00012586,-0.0002 0383,-0.00018101,-0.00004671,-0.00008025,-0.00033432,0.00038057,0.0000 1055,-0.01652713,0.06419827,-0.00241735,0.00671948,0.00081430,0.006251 87,0.00052987,-0.00051056,-0.00452588,-0.00553344,-0.00222329,-0.01500 032,0.00913335,-0.01076608,0.06014728,-0.05882418,-0.18649712,0.014027 99,-0.00763319,-0.02210790,-0.00001361,-0.00006756,-0.00011398,-0.0001 5849,0.00023472,-0.00015186,0.00046504,0.00007649,0.00018281,-0.000357 12,-0.00025025,0.00051220,-0.06458625,0.06268648,0.22412224,0.00106517 ,0.01102731,0.00459850,0.00556138,-0.00041211,0.00150970,-0.00166767,- 0.00299105,-0.00089759,-0.00234881,0.00283593,-0.00090371,-0.01077668, 0.00340843,0.02478945,-0.09236284,0.04162610,0.06679151,-0.00020412,-0 .00012219,-0.00095474,-0.00001325,-0.00004261,-0.00005491,0.00020696,0 .00012689,-0.00001425,0.00028449,-0.00004594,0.00014805,0.00195433,-0. 00209554,0.00270198,0.09997242,0.01615507,-0.03131283,-0.02191469,-0.0 0052571,-0.00304061,0.00037763,-0.00001504,0.00053637,0.00012214,0.000 02131,-0.00034217,-0.00002231,-0.00676326,0.00646553,0.00891673,0.0457 5765,-0.07475778,-0.06223002,0.00012285,-0.00072894,-0.00022734,0.0005 4571,-0.00018934,-0.00017025,-0.00003287,-0.00005881,0.00007664,0.0000 2841,0.00001635,-0.00000602,-0.00131202,-0.00069512,0.00057550,-0.0535 6375,0.10360508,0.00441829,-0.00725968,0.00022225,0.00441983,-0.000115 62,0.00148769,-0.00201512,-0.00216193,-0.00076794,-0.00224989,0.002909 97,-0.00123847,0.02722105,-0.00157253,-0.02125137,0.06318739,-0.065953 57,-0.12562677,-0.00095543,0.00022641,0.00001672,-0.00014138,-0.000107 74,-0.00013034,0.00013010,-0.00003063,0.00029099,0.00042140,-0.0000306 8,0.00014109,0.00401782,-0.00030835,0.00053894,-0.09736438,0.07363765, 0.14689138,0.00136521,-0.00020926,0.00553975,0.00114463,0.00085234,-0. 00024745,-0.00170729,-0.00151724,-0.00075364,-0.00395968,0.00734552,-0 .00094808,-0.03615882,-0.01752774,-0.00259324,-0.00309357,-0.02501312, 0.00349313,-0.00001245,-0.00054587,-0.00014128,-0.00007874,-0.00018469 ,-0.00002054,0.00018470,0.00012110,-0.00003071,-0.00071648,0.00074265, -0.00014410,0.00544202,0.00533364,0.00328243,-0.00160201,-0.00027179,- 0.00115042,0.03924640,-0.00219381,-0.00087917,-0.00007103,-0.00031576, 0.00029038,0.00018812,0.00030205,0.00028477,0.00009870,0.00382322,-0.0 0479565,0.00106484,-0.02048310,-0.22047420,-0.01955121,-0.01246218,-0. 02693929,0.00682455,0.00004285,-0.00018976,0.00010753,0.00018484,-0.00 018922,0.00019577,0.00000940,-0.00003873,0.00003619,0.00060141,0.00003 184,-0.00020696,0.00001141,-0.01311784,-0.00813179,0.00004649,0.000459 28,0.00072932,0.03005970,0.26542273,0.00260750,0.00118673,0.00158900,0 .00073863,0.00028646,0.00000814,-0.00088360,-0.00107734,-0.00050255,-0 .00173535,0.00351785,-0.00003308,-0.00182853,-0.02154049,-0.03783149,0 .00661807,0.01809776,0.00110280,-0.00005514,0.00016981,-0.00013051,-0. 00002041,-0.00019584,0.00005185,0.00012131,0.00011310,-0.00004502,0.00 004893,0.00007255,0.00003842,0.00147510,-0.02077850,-0.00394965,-0.000 69531,0.00083267,-0.00067947,-0.00599615,0.01842060,0.04047109,0.00281 228,-0.00745631,-0.00272241,-0.00947586,-0.00022022,0.00011473,0.01161 728,0.01306263,0.00281890,-0.02797306,-0.00151441,0.02756920,-0.018678 92,0.00125888,-0.00843307,0.00133525,0.00739023,-0.00453926,0.00020736 ,0.00003324,0.00013004,0.00018537,-0.00000905,0.00012168,-0.00265513,- 0.00049063,-0.00129917,0.00142964,0.00302660,0.01227962,0.00053113,-0. 00010684,0.00035755,0.00009193,-0.00001341,0.00014570,-0.00024964,0.00 026658,-0.00054151,0.03600460,0.00008451,0.00091829,0.00028450,0.00117 857,-0.00040422,0.00002853,0.00488729,-0.03291166,-0.02729949,0.010680 82,-0.07981206,-0.07982678,0.00149015,0.00061010,-0.00010573,-0.000751 75,-0.00072358,0.00041611,-0.00012659,-0.00005891,0.00003076,-0.000120 82,-0.00003887,-0.00011290,0.00048833,-0.00041803,-0.00003783,-0.00188 669,0.00602577,0.00666726,-0.00003918,-0.00001180,-0.00019594,-0.00001 743,0.00007200,0.00002744,0.00059385,0.00003243,0.00057737,-0.01586889 ,0.10976468,0.00201562,-0.00343230,-0.00164355,-0.00382922,-0.00006780 ,0.00027013,0.00393832,-0.00772480,-0.00115467,0.03029711,-0.08793920, -0.17192681,-0.01307461,0.00077468,-0.00619643,0.00066611,0.00383123,- 0.00178540,-0.00001401,-0.00007664,0.00029133,-0.00003058,-0.00003617, -0.00004496,-0.00129941,0.00003566,0.00060160,0.00798394,-0.00593285,- 0.01979867,0.00034405,-0.00018297,-0.00012250,0.00011131,0.00006998,0. 00026365,-0.00030197,0.00054912,-0.00010736,-0.02842323,0.09993853,0.2 0070368,0.00344169,-0.00834364,-0.00374100,-0.02636671,-0.00132888,0.0 0093054,-0.06699279,0.06177201,0.07099320,0.00881957,-0.00421392,0.006 59364,-0.00960421,0.00002182,0.00026656,0.00289861,0.00825443,-0.00303 623,0.00028478,-0.00002796,0.00042169,-0.00071423,-0.00060153,0.000049 48,0.00143172,0.00187656,0.00797523,-0.00252660,0.00029549,-0.00148530 ,0.00080974,-0.00015166,0.00047284,0.00025087,-0.00001712,0.00028675,0 .00015903,0.00003834,0.00009246,0.00396059,-0.00051775,0.00122443,0.08 480848,0.00056083,-0.00090555,-0.00046656,-0.00144205,0.00057513,-0.00 021907,0.04729532,-0.08044535,-0.06557662,0.01541680,-0.03282867,-0.02 339117,-0.00119467,-0.00042734,-0.00002758,-0.00010732,0.00102725,-0.0 0020273,0.00004628,0.00001635,0.00003123,-0.00074303,0.00003030,-0.000 07200,-0.00303665,0.00602443,0.00595378,-0.00029776,-0.00038969,-0.000 33115,0.00014354,-0.00009434,0.00005226,0.00012089,-0.00006845,-0.0000 4485,0.00013628,-0.00002419,0.00011277,0.00045947,-0.00299729,0.000112 58,-0.05738936,0.11012686,0.00145091,-0.00262601,-0.00143809,-0.004230 89,-0.00034166,0.00115648,0.06844439,-0.06293005,-0.13150592,0.0060607 3,-0.01446137,0.00083257,-0.00393556,-0.00001057,-0.00022896,0.0002398 6,0.00309090,-0.00087428,0.00014811,0.00000626,0.00014119,-0.00014391, 0.00020700,0.00003831,0.01228588,-0.00664061,-0.01980062,-0.00148609,0 .00032892,0.00049667,0.00021932,0.00000734,0.00030118,0.00024691,-0.00 010542,-0.00004601,0.00017131,-0.00001925,0.00017023,0.00195594,-0.000 31435,0.00046711,-0.08068626,0.08381994,0.14977754,-0.01531378,0.01218 508,0.02994093,-0.02821696,-0.01771922,0.04247599,-0.01602764,-0.01188 181,-0.01163527,-0.00738751,0.00891535,-0.00332439,0.01041677,0.000567 19,-0.00052790,-0.00563256,-0.01017782,0.00280180,0.00195088,0.0013158 9,0.00401610,0.00544896,0.00001417,0.00144680,0.00053135,0.00003988,0. 00034393,0.00081040,-0.00014245,0.00021967,-0.00073961,0.00050582,-0.0 0064913,-0.00041271,-0.00011590,-0.00037151,0.00003776,0.00006828,0.00 005463,0.00085886,-0.00007430,0.00039338,-0.00066044,0.00003120,-0.000 74069,0.05433307,0.00364234,0.01163328,-0.00992844,-0.01275651,-0.0573 4383,0.05618748,-0.00408998,-0.00211846,-0.00263123,-0.00271958,0.0023 6708,-0.00133201,0.00368175,-0.00247617,-0.00201942,-0.00147522,-0.003 87652,0.00022333,0.00209948,-0.00069093,0.00031329,-0.00530370,-0.0131 1584,0.02078431,0.00010782,-0.00001158,0.00018348,0.00015312,-0.000094 28,-0.00000685,-0.00050788,0.00102481,0.00062761,0.00009888,0.00003966 ,0.00005549,0.00008472,0.00012606,0.00020391,0.00018239,-0.00004666,0. 00008070,0.00033299,0.00038079,-0.00001142,0.01646865,0.06420298,0.014 01575,0.00763566,-0.02212239,0.06000981,0.05886539,-0.18656438,-0.0149 8110,-0.00914174,-0.01075944,-0.00452607,0.00552516,-0.00221942,0.0062 4499,-0.00052259,-0.00050968,-0.00240701,-0.00671646,0.00081453,0.0027 0089,-0.00057228,0.00053647,0.00326941,0.00813695,-0.00395874,0.000357 03,0.00019638,-0.00012244,0.00047286,-0.00005171,0.00030101,-0.0006481 7,-0.00062868,-0.00002921,-0.00001314,0.00006753,-0.00011359,-0.000157 88,-0.00023511,-0.00015170,0.00046416,-0.00007583,0.00018253,-0.000356 62,0.00024953,0.00051249,-0.06444609,-0.06273152,0.22420350||0.0000201 9,-0.00003812,-0.00001562,-0.00002786,0.00001116,0.00001199,0.00000100 ,0.00003842,0.00000858,0.00000479,-0.00003103,0.00000453,-0.00002196,- 0.00000930,0.00000515,0.00002007,0.00003023,-0.00001122,-0.00000342,-0 .00000186,-0.00000344,-0.00000039,0.00000094,0.00000040,0.00000822,0.0 0000005,0.00000100,0.00001151,-0.00000206,0.00000759,-0.00001599,0.000 00243,-0.00001271,-0.00000048,0.00000115,-0.00000084,0.00000125,-0.000 00229,0.00000512,0.00000658,0.00000221,-0.00000030,0.00000093,-0.00000 140,0.00000254,-0.00000442,-0.00000054,-0.00000276|||@ TIME IS IN FACT THE HERO OF THE PLOT. THE TIME WITH WHICH WE HAVE TO DEAL IS OF THE ORDER OF TWO BILLION YEARS...GIVEN SO MUCH TIME, THE "IMPOSSIBLE" BECOMES POSSIBLE, THE POSSIBLE PROBABLE, THE PROBABLE VIRTUALLY CERTAIN. ONE HAS ONLY TO WAIT, TIME ITSELF PERFORMS THE MIRACLES. "ORIGIN OF LIFE" LECTURES, GEORGE WALD, 1954 Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 15:51:25 2018.