Entering Link 1 = C:\G09W\l1.exe PID= 9140. 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 28-Jan-2018 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_da bernypop.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=ult rafine pop=full ---------------------------------------------------------------------- 1/5=1,10=4,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27864 -1.93498 0. H 0.66675 -1.54113 0.93356 H 0.39224 -3.00691 -0.09248 C -0.55078 -1.22953 -0.81029 H -1.12032 -1.72451 -1.59694 C -0.5527 0.20996 -0.81055 H -1.12468 0.70313 -1.59659 C 0.27604 0.91791 -0.00153 H 0.66675 0.52624 0.93178 H 0.38717 1.99012 -0.09505 C 2.19791 0.17104 -0.76873 H 2.6572 0.74542 0.02541 H 1.98077 0.74364 -1.66195 C 2.1982 -1.18585 -0.77077 H 1.98013 -1.75612 -1.66531 H 2.65891 -1.76329 0.02033 Add virtual bond connecting atoms C11 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H9 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H2 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3573 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3187 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4395 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3574 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.082 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.2 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3157 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.198 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0824 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.083 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3569 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0824 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3054 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9274 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8782 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.4632 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 98.4563 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.9378 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 121.3784 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 116.9531 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 116.9527 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 121.3741 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.943 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 122.9766 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 121.872 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 98.537 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.2718 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.5061 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 86.2959 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 86.2544 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 86.1567 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.8888 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 113.0786 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.8955 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1827 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.1192 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8383 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8647 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 86.2382 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 86.1962 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.7415 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 113.1689 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 70.2541 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8528 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1734 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1103 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.3327 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 25.7598 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -1.0314 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.9388 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.4192 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -60.4883 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 177.7208 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 55.1336 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -59.3638 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.2938 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.2934 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 175.2092 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 170.3737 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0768 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0814 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -170.2154 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -25.7682 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.8954 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 60.3359 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 164.3201 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.9837 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.5758 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 118.0978 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -77.2742 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -174.861 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.5663 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -51.9775 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 59.6736 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.8991 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -177.443 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 122.6497 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) -0.1699 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.3313 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 98.0137 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -98.4466 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.0879 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) -0.0735 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 124.2716 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -72.1888 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 98.1722 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 72.0108 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.6441 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.1045 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -98.2606 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -124.422 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.077 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.4627 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.278638 -1.934984 0.000000 2 1 0 0.666749 -1.541130 0.933560 3 1 0 0.392240 -3.006907 -0.092476 4 6 0 -0.550781 -1.229526 -0.810285 5 1 0 -1.120323 -1.724509 -1.596943 6 6 0 -0.552699 0.209964 -0.810551 7 1 0 -1.124681 0.703133 -1.596588 8 6 0 0.276036 0.917908 -0.001528 9 1 0 0.666752 0.526239 0.931778 10 1 0 0.387171 1.990117 -0.095046 11 6 0 2.197911 0.171042 -0.768728 12 1 0 2.657197 0.745421 0.025409 13 1 0 1.980767 0.743639 -1.661948 14 6 0 2.198202 -1.185854 -0.770766 15 1 0 1.980126 -1.756120 -1.665314 16 1 0 2.658907 -1.763285 0.020332 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085028 0.000000 3 H 1.081885 1.810140 0.000000 4 C 1.357265 2.149528 2.136263 0.000000 5 H 2.133452 3.103337 2.489139 1.090054 0.000000 6 C 2.439040 2.755958 3.428819 1.439491 2.163977 7 H 3.387928 3.827217 4.281098 2.163979 2.427646 8 C 2.852894 2.659683 3.927588 2.439096 3.387851 9 H 2.660162 2.067370 3.688845 2.756788 3.828046 10 H 3.927751 3.688618 4.997027 3.428910 4.280967 11 C 2.951253 2.858981 3.717139 3.085227 3.910209 12 H 3.583680 3.164639 4.384506 3.858746 4.796065 13 H 3.582504 3.699118 4.365004 3.320760 3.963930 14 C 2.200000 2.318684 2.652887 2.749614 3.461983 15 H 2.387535 2.919816 2.561185 2.722842 3.101364 16 H 2.386540 2.202733 2.587876 3.358113 4.110920 6 7 8 9 10 6 C 0.000000 7 H 1.090061 0.000000 8 C 1.357389 2.133624 0.000000 9 H 2.150070 3.103733 1.084953 0.000000 10 H 2.136410 2.489308 1.082002 1.809826 0.000000 11 C 2.751203 3.465269 2.200002 2.315671 2.653613 12 H 3.359907 4.115248 2.387552 2.198048 2.591678 13 H 2.725461 3.106400 2.386100 2.915701 2.558991 14 C 3.085020 3.910474 2.951654 2.859241 3.717959 15 H 3.318329 3.961373 3.580856 3.698513 4.363203 16 H 3.859856 4.797206 3.587109 3.168807 4.388864 11 12 13 14 15 11 C 0.000000 12 H 1.082362 0.000000 13 H 1.082987 1.817893 0.000000 14 C 1.356898 2.138783 2.136452 0.000000 15 H 2.136645 3.094297 2.499761 1.083040 0.000000 16 H 2.139335 2.508712 3.094286 1.082364 1.817195 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.421988 -1.426460 0.516704 2 1 0 -0.033877 -1.032606 1.450264 3 1 0 -0.308387 -2.498383 0.424228 4 6 0 -1.251406 -0.721001 -0.293581 5 1 0 -1.820949 -1.215984 -1.080239 6 6 0 -1.253323 0.718489 -0.293847 7 1 0 -1.825305 1.211658 -1.079884 8 6 0 -0.424588 1.426432 0.515176 9 1 0 -0.033872 1.034763 1.448482 10 1 0 -0.313452 2.498641 0.421658 11 6 0 1.497287 0.679565 -0.252024 12 1 0 1.956573 1.253944 0.542113 13 1 0 1.280143 1.252162 -1.145244 14 6 0 1.497577 -0.677331 -0.254062 15 1 0 1.279500 -1.247597 -1.148610 16 1 0 1.958281 -1.254762 0.537036 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3402990 3.7770488 2.4060541 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.797441494974 -2.695618302032 0.976429051767 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.064017510812 -1.951342583620 2.740601780383 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.582766146819 -4.721259347465 0.801674737902 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.364815385667 -1.362494862411 -0.554787687819 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.441094396377 -2.297876471497 -2.041355868062 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.368438107765 1.357747010978 -0.555290354970 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.449326833404 2.289702062560 -2.040685015285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.802355049248 2.695566267871 0.973541550235 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.064009295823 1.955418641993 2.737234288414 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.592339015124 4.721747498232 0.796818141740 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.829461442681 1.284191703262 -0.476256338914 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.697386906654 2.369610144166 1.024445103077 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.419119456392 2.366243485170 -2.164197515330 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.830009682069 -1.279970127904 -0.480107600773 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.417905063674 -2.357616422255 -2.170558333494 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.700615249057 -2.371157145866 1.014850963500 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 143.6665163763 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) = 0.108683820325 A.U. after 15 cycles NFock= 14 Conv=0.47D-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=4.46D-04 Max=4.48D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.70D-05 Max=6.14D-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=3.65D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.58D-08 Max=8.63D-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 -- -1.05890 -0.95761 -0.93321 -0.80526 -0.75245 Alpha occ. eigenvalues -- -0.66022 -0.62071 -0.58877 -0.53647 -0.51506 Alpha occ. eigenvalues -- -0.50736 -0.46087 -0.45562 -0.43929 -0.42894 Alpha occ. eigenvalues -- -0.33487 -0.33321 Alpha virt. eigenvalues -- 0.01649 0.03778 0.09276 0.17699 0.19507 Alpha virt. eigenvalues -- 0.20996 0.21522 0.21691 0.21982 0.22193 Alpha virt. eigenvalues -- 0.22880 0.23614 0.23712 0.23880 0.24633 Alpha virt. eigenvalues -- 0.24637 0.24905 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05890 -0.95761 -0.93321 -0.80526 -0.75245 1 1 C 1S 0.35211 -0.10743 -0.47045 0.36173 0.03005 2 1PX -0.04044 0.10905 0.05863 0.06988 -0.15476 3 1PY 0.09982 -0.04221 0.00306 -0.08617 0.02577 4 1PZ -0.06160 0.04141 0.06600 0.12266 -0.06069 5 2 H 1S 0.16358 -0.01045 -0.17140 0.23430 -0.04831 6 3 H 1S 0.12135 -0.02410 -0.22142 0.21511 -0.01364 7 4 C 1S 0.41819 -0.29502 -0.29981 -0.27883 0.17485 8 1PX 0.08824 0.01056 -0.08351 0.14802 -0.01934 9 1PY 0.05859 -0.05750 0.20741 -0.20407 -0.11076 10 1PZ 0.06363 -0.01686 -0.07044 0.18355 0.00643 11 5 H 1S 0.13875 -0.11946 -0.13640 -0.19358 0.11251 12 6 C 1S 0.41794 -0.29459 0.30056 -0.27923 -0.17413 13 1PX 0.08838 0.01050 0.08311 0.14764 0.01901 14 1PY -0.05850 0.05781 0.20745 0.20426 -0.11160 15 1PZ 0.06354 -0.01671 0.07028 0.18326 -0.00681 16 7 H 1S 0.13863 -0.11930 0.13668 -0.19379 -0.11207 17 8 C 1S 0.35185 -0.10657 0.47089 0.36155 -0.03109 18 1PX -0.04017 0.10895 -0.05882 0.07016 0.15476 19 1PY -0.09993 0.04244 0.00273 0.08646 0.02560 20 1PZ -0.06135 0.04133 -0.06595 0.12267 0.06071 21 9 H 1S 0.16356 -0.00991 0.17167 0.23441 0.04825 22 10 H 1S 0.12123 -0.02374 0.22152 0.21505 0.01278 23 11 C 1S 0.27632 0.51265 0.10343 -0.11674 0.40895 24 1PX -0.04407 0.03598 -0.02894 -0.04637 0.02456 25 1PY -0.06537 -0.15230 0.07647 0.07880 0.28784 26 1PZ 0.01223 -0.00274 0.00920 0.05750 0.00173 27 12 H 1S 0.11411 0.20711 0.07240 -0.00898 0.29303 28 13 H 1S 0.11930 0.19391 0.07552 -0.05096 0.27521 29 14 C 1S 0.27635 0.51240 -0.10418 -0.11780 -0.40885 30 1PX -0.04411 0.03600 0.02876 -0.04625 -0.02469 31 1PY 0.06528 0.15249 0.07629 -0.07824 0.28818 32 1PZ 0.01244 -0.00234 -0.00912 0.05736 -0.00087 33 15 H 1S 0.11934 0.19369 -0.07573 -0.05174 -0.27525 34 16 H 1S 0.11407 0.20690 -0.07279 -0.00968 -0.29324 6 7 8 9 10 O O O O O Eigenvalues -- -0.66022 -0.62071 -0.58877 -0.53647 -0.51506 1 1 C 1S 0.24297 -0.06184 -0.00831 -0.00380 -0.03432 2 1PX 0.15713 0.02541 0.08318 0.25566 -0.01291 3 1PY -0.12030 0.35181 -0.10138 -0.04791 0.05815 4 1PZ 0.25279 0.15348 0.14841 0.29034 -0.16333 5 2 H 1S 0.24360 0.15202 0.10022 0.23209 -0.10924 6 3 H 1S 0.19243 -0.26390 0.06222 0.04114 -0.04533 7 4 C 1S -0.27855 0.00417 0.02435 -0.01688 0.01457 8 1PX 0.06983 0.12405 -0.19492 -0.16148 0.14064 9 1PY 0.15782 0.30453 0.03840 0.28212 0.01146 10 1PZ 0.12117 0.22976 -0.14325 -0.18574 0.05879 11 5 H 1S -0.25569 -0.23884 0.14009 0.06040 -0.08344 12 6 C 1S 0.27866 0.00367 0.02422 -0.01668 0.01542 13 1PX -0.07056 0.12503 -0.19491 -0.16109 0.14188 14 1PY 0.15693 -0.30433 -0.03907 -0.28250 -0.01105 15 1PZ -0.12057 0.23004 -0.14284 -0.18583 0.06051 16 7 H 1S 0.25535 -0.23925 0.13991 0.06077 -0.08439 17 8 C 1S -0.24312 -0.06130 -0.00801 -0.00408 -0.03407 18 1PX -0.15720 0.02648 0.08297 0.25611 -0.01366 19 1PY -0.12151 -0.35112 0.10139 0.04872 -0.06331 20 1PZ -0.25192 0.15428 0.14903 0.28974 -0.16219 21 9 H 1S -0.24321 0.15237 0.10101 0.23190 -0.10739 22 10 H 1S -0.19292 -0.26334 0.06205 0.04102 -0.04897 23 11 C 1S 0.14517 -0.01555 -0.00409 -0.02421 -0.01176 24 1PX 0.02404 -0.00370 0.19005 -0.12432 0.08937 25 1PY 0.09836 -0.07558 0.04364 0.20956 0.56100 26 1PZ -0.04189 0.13470 0.43538 -0.21047 0.04526 27 12 H 1S 0.07807 0.02748 0.28181 -0.06128 0.26124 28 13 H 1S 0.12258 -0.11320 -0.24463 0.20098 0.17523 29 14 C 1S -0.14495 -0.01475 -0.00383 -0.02398 -0.01241 30 1PX -0.02351 -0.00359 0.19035 -0.12410 0.08967 31 1PY 0.09908 0.07464 -0.04509 -0.20911 -0.56082 32 1PZ 0.04299 0.13444 0.43469 -0.21093 0.04344 33 15 H 1S -0.12330 -0.11233 -0.24417 0.20107 0.17494 34 16 H 1S -0.07782 0.02761 0.28160 -0.06085 0.26106 11 12 13 14 15 O O O O O Eigenvalues -- -0.50736 -0.46087 -0.45562 -0.43929 -0.42894 1 1 C 1S 0.05101 -0.04309 0.00069 -0.00694 0.00160 2 1PX -0.08180 0.12446 0.30572 0.04724 -0.10867 3 1PY 0.48569 0.05896 -0.01923 0.32533 -0.06975 4 1PZ 0.08330 0.31059 -0.23922 0.05974 -0.20235 5 2 H 1S 0.16592 0.22953 -0.07284 0.17446 -0.16724 6 3 H 1S -0.34121 -0.08191 0.05755 -0.27252 0.06208 7 4 C 1S 0.05634 0.07503 -0.02250 -0.05008 -0.02064 8 1PX 0.15800 -0.24335 0.32307 0.00725 0.11348 9 1PY 0.01095 -0.01892 0.12758 -0.41679 -0.01108 10 1PZ 0.22491 -0.21318 -0.28093 -0.17023 0.12604 11 5 H 1S -0.15235 0.27833 -0.03501 0.23035 -0.14000 12 6 C 1S -0.05617 -0.07476 -0.02273 -0.05050 0.02017 13 1PX -0.15780 0.24323 0.32338 0.00809 -0.11312 14 1PY 0.01080 -0.01989 -0.12677 0.41685 -0.00722 15 1PZ -0.22364 0.21390 -0.28091 -0.16806 -0.12803 16 7 H 1S 0.15176 -0.27921 -0.03553 0.22773 0.14243 17 8 C 1S -0.05135 0.04324 0.00043 -0.00684 -0.00160 18 1PX 0.07981 -0.12550 0.30470 0.04615 0.11044 19 1PY 0.48542 0.05950 0.02120 -0.32407 -0.07320 20 1PZ -0.08493 -0.31002 -0.24091 0.05639 0.20248 21 9 H 1S -0.16683 -0.22985 -0.07414 0.17147 0.16901 22 10 H 1S 0.34082 0.08284 0.05860 -0.27150 -0.06517 23 11 C 1S -0.01516 0.00446 -0.01981 -0.00592 -0.00374 24 1PX 0.00537 -0.09382 -0.30344 -0.14591 -0.17017 25 1PY 0.00122 0.00533 -0.05637 0.06603 -0.00286 26 1PZ -0.03396 -0.24384 0.18599 0.03446 -0.39443 27 12 H 1S -0.02207 -0.18014 -0.02447 -0.00036 -0.30092 28 13 H 1S 0.02127 0.18350 -0.08785 0.02520 0.29158 29 14 C 1S 0.01521 -0.00440 -0.01992 -0.00590 0.00361 30 1PX -0.00332 0.09671 -0.30362 -0.14716 0.16865 31 1PY -0.00449 0.00452 0.05582 -0.06618 -0.00382 32 1PZ 0.03444 0.24335 0.18658 0.03115 0.39510 33 15 H 1S -0.01956 -0.18356 -0.08798 0.02767 -0.29202 34 16 H 1S 0.02500 0.18067 -0.02467 -0.00282 0.30058 16 17 18 19 20 O O V V V Eigenvalues -- -0.33487 -0.33321 0.01649 0.03778 0.09276 1 1 C 1S 0.05024 0.04430 0.05594 -0.01344 -0.03521 2 1PX 0.09360 0.46450 0.47263 0.07864 -0.34343 3 1PY 0.06014 0.13830 0.12020 0.00736 -0.08246 4 1PZ 0.00567 -0.28266 -0.29941 -0.05838 0.19265 5 2 H 1S 0.08793 0.01525 -0.01360 -0.05802 0.01316 6 3 H 1S -0.01754 -0.03237 -0.00605 -0.00026 -0.01821 7 4 C 1S -0.00573 -0.00040 0.00571 0.01566 -0.05105 8 1PX 0.29775 0.26769 -0.28530 -0.30722 0.33030 9 1PY 0.00758 0.03470 -0.04785 -0.00275 0.00028 10 1PZ -0.24538 -0.27135 0.23949 0.24270 -0.29532 11 5 H 1S 0.01364 0.04251 0.02517 -0.00787 0.00451 12 6 C 1S -0.00566 0.00035 0.00570 -0.01572 0.05100 13 1PX 0.30105 -0.26335 -0.28517 0.30674 -0.32989 14 1PY -0.00743 0.03388 0.04711 -0.00205 -0.00047 15 1PZ -0.24999 0.26812 0.23990 -0.24306 0.29584 16 7 H 1S 0.01465 -0.04218 0.02504 0.00773 -0.00423 17 8 C 1S 0.05081 -0.04354 0.05595 0.01363 0.03507 18 1PX 0.10080 -0.46312 0.47249 -0.07859 0.34346 19 1PY -0.06208 0.13670 -0.11940 0.00707 -0.08175 20 1PZ 0.00204 0.28346 -0.30000 0.05861 -0.19275 21 9 H 1S 0.08857 -0.01397 -0.01354 0.05815 -0.01310 22 10 H 1S -0.01824 0.03220 -0.00601 0.00005 0.01826 23 11 C 1S -0.06315 0.03849 -0.02807 -0.04776 -0.04231 24 1PX 0.52141 0.14955 0.14049 0.53125 0.33887 25 1PY -0.08350 0.03110 -0.02739 -0.04943 -0.03642 26 1PZ -0.19916 -0.08740 -0.05976 -0.21060 -0.13966 27 12 H 1S -0.01684 0.03225 -0.03878 0.03497 -0.00350 28 13 H 1S -0.02913 0.06529 -0.03284 0.02640 -0.00166 29 14 C 1S -0.06258 -0.03945 -0.02800 0.04781 0.04232 30 1PX 0.52303 -0.14171 0.14030 -0.53102 -0.33858 31 1PY 0.08388 0.03193 0.02761 -0.05039 -0.03697 32 1PZ -0.20120 0.08426 -0.06017 0.21106 0.14026 33 15 H 1S -0.02773 -0.06540 -0.03256 -0.02607 0.00183 34 16 H 1S -0.01679 -0.03278 -0.03906 -0.03531 0.00329 21 22 23 24 25 V V V V V Eigenvalues -- 0.17699 0.19507 0.20996 0.21522 0.21691 1 1 C 1S 0.01443 -0.10235 -0.02823 -0.04781 -0.13757 2 1PX -0.09044 0.20176 0.01308 -0.01251 0.12073 3 1PY 0.19021 -0.03367 -0.05213 -0.00161 -0.42676 4 1PZ 0.00183 0.30745 -0.01171 -0.03832 -0.01362 5 2 H 1S -0.08520 -0.25200 0.04004 0.06856 0.23206 6 3 H 1S 0.24192 0.06688 -0.03224 0.02950 -0.31680 7 4 C 1S 0.20727 0.02273 0.03500 0.02355 0.24341 8 1PX -0.02249 0.27096 0.01029 -0.02556 0.10804 9 1PY 0.58159 -0.03118 -0.02399 -0.01454 -0.14690 10 1PZ -0.02652 0.29636 0.01157 -0.01437 0.11110 11 5 H 1S 0.08387 0.35018 -0.02111 -0.05116 -0.11219 12 6 C 1S -0.20718 0.02257 0.03507 -0.02441 0.24630 13 1PX 0.02105 0.27122 0.00972 0.02465 0.10809 14 1PY 0.58174 0.03189 0.02364 -0.01498 0.14673 15 1PZ 0.02639 0.29549 0.01132 0.01327 0.11081 16 7 H 1S -0.08386 0.34998 -0.02150 0.05082 -0.11414 17 8 C 1S -0.01454 -0.10236 -0.02847 0.04918 -0.13881 18 1PX 0.09008 0.20167 0.01258 0.01201 0.12022 19 1PY 0.19057 0.03432 0.05232 -0.00329 0.42842 20 1PZ -0.00213 0.30683 -0.01272 0.03841 -0.01383 21 9 H 1S 0.08529 -0.25152 0.04110 -0.06999 0.23310 22 10 H 1S -0.24201 0.06697 -0.03216 -0.02874 -0.31721 23 11 C 1S -0.00524 0.00798 -0.02381 -0.11641 -0.01890 24 1PX -0.00048 -0.00550 -0.16573 0.06060 0.00831 25 1PY 0.00730 0.00612 -0.02307 0.60659 -0.01497 26 1PZ -0.00085 -0.00459 -0.39816 -0.01441 0.05439 27 12 H 1S -0.00401 0.00215 0.41216 -0.22829 -0.03662 28 13 H 1S -0.00011 -0.01441 -0.36537 -0.22179 0.07350 29 14 C 1S 0.00521 0.00785 -0.02492 0.11726 -0.01737 30 1PX 0.00044 -0.00562 -0.16654 -0.06203 0.00844 31 1PY 0.00733 -0.00544 0.01966 0.60596 0.01865 32 1PZ 0.00072 -0.00476 -0.39844 0.01301 0.05493 33 15 H 1S 0.00000 -0.01409 -0.36743 0.21772 0.07465 34 16 H 1S 0.00414 0.00261 0.41111 0.23080 -0.03597 26 27 28 29 30 V V V V V Eigenvalues -- 0.21982 0.22193 0.22880 0.23614 0.23712 1 1 C 1S -0.19593 0.14818 0.41738 0.19868 -0.06179 2 1PX 0.25081 0.01658 0.05205 0.04106 -0.00249 3 1PY -0.08011 0.15197 -0.10734 -0.36733 0.05257 4 1PZ 0.34951 0.11366 0.13203 -0.01946 -0.01778 5 2 H 1S -0.21457 -0.28712 -0.33408 -0.01925 0.03235 6 3 H 1S 0.08936 0.04093 -0.36900 -0.44781 0.06795 7 4 C 1S 0.32885 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86294 17 8 C 1S 0.00000 1.12343 18 1PX 0.00000 0.00000 0.99565 19 1PY 0.00000 0.00000 0.00000 1.09437 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06835 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84729 22 10 H 1S 0.00000 0.86202 23 11 C 1S 0.00000 0.00000 1.11789 24 1PX 0.00000 0.00000 0.00000 1.02474 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02764 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11726 27 12 H 1S 0.00000 0.86157 28 13 H 1S 0.00000 0.00000 0.85453 29 14 C 1S 0.00000 0.00000 0.00000 1.11789 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02470 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02755 32 1PZ 0.00000 1.11732 33 15 H 1S 0.00000 0.00000 0.85463 34 16 H 1S 0.00000 0.00000 0.00000 0.86153 Gross orbital populations: 1 1 1 C 1S 1.12343 2 1PX 0.99557 3 1PY 1.09446 4 1PZ 1.06826 5 2 H 1S 0.84733 6 3 H 1S 0.86201 7 4 C 1S 1.10219 8 1PX 1.00615 9 1PY 0.98873 10 1PZ 1.04527 11 5 H 1S 0.86295 12 6 C 1S 1.10220 13 1PX 1.00631 14 1PY 0.98856 15 1PZ 1.04527 16 7 H 1S 0.86294 17 8 C 1S 1.12343 18 1PX 0.99565 19 1PY 1.09437 20 1PZ 1.06835 21 9 H 1S 0.84729 22 10 H 1S 0.86202 23 11 C 1S 1.11789 24 1PX 1.02474 25 1PY 1.02764 26 1PZ 1.11726 27 12 H 1S 0.86157 28 13 H 1S 0.85453 29 14 C 1S 1.11789 30 1PX 1.02470 31 1PY 1.02755 32 1PZ 1.11732 33 15 H 1S 0.85463 34 16 H 1S 0.86153 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281715 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847331 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.862011 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142343 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862945 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.142340 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862944 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.281796 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847293 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862024 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287535 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861574 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854532 0.000000 0.000000 0.000000 14 C 0.000000 4.287456 0.000000 0.000000 15 H 0.000000 0.000000 0.854629 0.000000 16 H 0.000000 0.000000 0.000000 0.861532 Mulliken charges: 1 1 C -0.281715 2 H 0.152669 3 H 0.137989 4 C -0.142343 5 H 0.137055 6 C -0.142340 7 H 0.137056 8 C -0.281796 9 H 0.152707 10 H 0.137976 11 C -0.287535 12 H 0.138426 13 H 0.145468 14 C -0.287456 15 H 0.145371 16 H 0.138468 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008943 4 C -0.005288 6 C -0.005284 8 C 0.008887 11 C -0.003641 14 C -0.003616 APT charges: 1 1 C -0.281715 2 H 0.152669 3 H 0.137989 4 C -0.142343 5 H 0.137055 6 C -0.142340 7 H 0.137056 8 C -0.281796 9 H 0.152707 10 H 0.137976 11 C -0.287535 12 H 0.138426 13 H 0.145468 14 C -0.287456 15 H 0.145371 16 H 0.138468 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008943 4 C -0.005288 6 C -0.005284 8 C 0.008887 11 C -0.003641 14 C -0.003616 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3236 Y= -0.0006 Z= 0.1332 Tot= 0.3499 N-N= 1.436665163763D+02 E-N=-2.453126842178D+02 KE=-2.102536321995D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058904 -1.074024 2 O -0.957606 -0.974470 3 O -0.933208 -0.943626 4 O -0.805264 -0.816604 5 O -0.752450 -0.778557 6 O -0.660217 -0.681549 7 O -0.620705 -0.612383 8 O -0.588768 -0.586226 9 O -0.536465 -0.502158 10 O -0.515059 -0.490758 11 O -0.507357 -0.505112 12 O -0.460872 -0.479740 13 O -0.455618 -0.447738 14 O -0.439294 -0.447027 15 O -0.428940 -0.459609 16 O -0.334874 -0.355313 17 O -0.333206 -0.357789 18 V 0.016488 -0.262436 19 V 0.037781 -0.252366 20 V 0.092757 -0.219704 21 V 0.176994 -0.175516 22 V 0.195075 -0.200714 23 V 0.209956 -0.237633 24 V 0.215222 -0.160324 25 V 0.216914 -0.197596 26 V 0.219820 -0.165887 27 V 0.221930 -0.242281 28 V 0.228802 -0.244893 29 V 0.236136 -0.196155 30 V 0.237117 -0.235683 31 V 0.238803 -0.203474 32 V 0.246331 -0.200436 33 V 0.246369 -0.227153 34 V 0.249049 -0.209075 Total kinetic energy from orbitals=-2.102536321995D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.084 -0.001 56.989 12.437 0.026 25.965 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 -0.017494375 -0.006900195 0.007069231 2 1 0.000087314 -0.000032446 -0.000030363 3 1 0.000023391 -0.000025552 0.000025374 4 6 -0.000140693 0.000203940 -0.000035501 5 1 -0.000019399 -0.000039886 -0.000020661 6 6 -0.000001642 -0.000123724 0.000047454 7 1 0.000012351 0.000046726 -0.000016890 8 6 -0.017597721 0.006897378 0.006950858 9 1 0.000000178 -0.000017197 0.000011371 10 1 -0.000002908 -0.000023271 0.000013621 11 6 0.017582765 -0.006812759 -0.007043987 12 1 0.000024915 0.000025682 0.000034451 13 1 -0.000006365 0.000048485 -0.000006237 14 6 0.017532404 0.006697485 -0.007067749 15 1 0.000012784 0.000005971 -0.000032977 16 1 -0.000013000 0.000049363 0.000102003 ------------------------------------------------------------------- Cartesian Forces: Max 0.017597721 RMS 0.005803563 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016435786 RMS 0.002508949 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 --- -0.01854 0.00170 0.00617 0.00859 0.01025 Eigenvalues --- 0.01187 0.01321 0.01502 0.01623 0.01875 Eigenvalues --- 0.02111 0.02331 0.02541 0.02661 0.03110 Eigenvalues --- 0.03417 0.04036 0.04277 0.04514 0.05449 Eigenvalues --- 0.05858 0.06016 0.06631 0.08086 0.09188 Eigenvalues --- 0.10755 0.10968 0.12158 0.21802 0.22664 Eigenvalues --- 0.25035 0.26081 0.26446 0.27076 0.27237 Eigenvalues --- 0.27332 0.27691 0.27916 0.40306 0.60242 Eigenvalues --- 0.61703 0.69358 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 0.52789 0.49327 -0.24581 0.21683 -0.19424 D42 D47 D20 A17 D23 1 -0.17991 0.17603 0.16957 0.15792 -0.13594 RFO step: Lambda0=1.326547208D-02 Lambda=-3.67804316D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.02577737 RMS(Int)= 0.00145219 Iteration 2 RMS(Cart)= 0.00112511 RMS(Int)= 0.00085874 Iteration 3 RMS(Cart)= 0.00000159 RMS(Int)= 0.00085873 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085873 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05041 -0.00079 0.00000 -0.00005 0.00039 2.05080 R2 2.04447 0.00003 0.00000 0.00131 0.00131 2.04578 R3 2.56486 0.00062 0.00000 0.02440 0.02454 2.58940 R4 4.15740 0.01644 0.00000 -0.15327 -0.15316 4.00423 R5 4.38168 0.00335 0.00000 -0.00629 -0.00657 4.37511 R6 2.05990 0.00004 0.00000 -0.00095 -0.00095 2.05895 R7 2.72024 0.00104 0.00000 -0.03332 -0.03311 2.68714 R8 2.05992 0.00003 0.00000 -0.00093 -0.00093 2.05898 R9 2.56509 0.00069 0.00000 0.02448 0.02456 2.58965 R10 2.05026 -0.00002 0.00000 0.00000 0.00061 2.05087 R11 2.04469 -0.00002 0.00000 0.00115 0.00115 2.04584 R12 4.15740 0.01479 0.00000 -0.15565 -0.15599 4.00142 R13 4.37598 0.00365 0.00000 -0.00960 -0.00968 4.36631 R14 4.15371 0.00189 0.00000 0.07418 0.07408 4.22778 R15 2.04537 -0.00115 0.00000 0.00023 0.00035 2.04572 R16 2.04655 0.00003 0.00000 0.00117 0.00117 2.04772 R17 2.56416 -0.00100 0.00000 0.02839 0.02818 2.59235 R18 2.04665 0.00002 0.00000 0.00098 0.00098 2.04763 R19 2.04537 0.00004 0.00000 0.00086 0.00086 2.04623 A1 1.97755 -0.00029 0.00000 -0.00197 -0.00384 1.97371 A2 2.14549 0.00094 0.00000 -0.00920 -0.01127 2.13422 A3 2.12718 -0.00001 0.00000 -0.01227 -0.01268 2.11449 A4 1.78832 -0.00038 0.00000 -0.01359 -0.01368 1.77464 A5 1.71839 0.00328 0.00000 0.03239 0.03266 1.75105 A6 2.11076 -0.00001 0.00000 -0.00806 -0.00793 2.10283 A7 2.11845 -0.00007 0.00000 -0.01293 -0.01343 2.10502 A8 2.04122 0.00015 0.00000 0.01742 0.01755 2.05877 A9 2.04121 0.00001 0.00000 0.01732 0.01748 2.05869 A10 2.11838 0.00024 0.00000 -0.01263 -0.01320 2.10518 A11 2.11085 -0.00016 0.00000 -0.00822 -0.00805 2.10280 A12 2.14635 0.00041 0.00000 -0.01078 -0.01383 2.13251 A13 2.12707 -0.00023 0.00000 -0.01359 -0.01405 2.11302 A14 1.71979 0.00315 0.00000 0.03308 0.03340 1.75319 A15 1.97697 0.00019 0.00000 0.00032 -0.00080 1.97616 A16 1.78907 -0.00002 0.00000 -0.01112 -0.01135 1.77772 A17 1.50615 0.00491 0.00000 -0.06325 -0.06290 1.44325 A18 1.50542 -0.00097 0.00000 0.04557 0.04571 1.55114 A19 1.50372 0.00071 0.00000 0.06107 0.06202 1.56574 A20 1.91792 -0.00048 0.00000 0.00272 0.00255 1.92047 A21 1.97359 -0.00014 0.00000 0.06588 0.06578 2.03937 A22 1.72605 0.00040 0.00000 -0.00049 0.00027 1.72633 A23 1.99286 -0.00029 0.00000 0.00040 -0.00328 1.98959 A24 2.13138 0.00117 0.00000 -0.01255 -0.01345 2.11793 A25 2.12648 -0.00069 0.00000 -0.01679 -0.01888 2.10760 A26 1.91750 -0.00145 0.00000 0.00055 0.00018 1.91768 A27 1.50514 0.00101 0.00000 0.06388 0.06493 1.57007 A28 1.50441 0.00027 0.00000 0.04885 0.04942 1.55383 A29 1.72336 -0.00009 0.00000 -0.00302 -0.00195 1.72142 A30 1.97517 -0.00011 0.00000 0.06841 0.06823 2.04340 A31 1.22616 0.00033 0.00000 0.04455 0.04442 1.27059 A32 2.12673 -0.00066 0.00000 -0.01703 -0.01916 2.10758 A33 2.13233 0.00071 0.00000 -0.01396 -0.01544 2.11689 A34 1.99160 0.00003 0.00000 0.00108 -0.00249 1.98911 D1 -2.86815 -0.00262 0.00000 0.09789 0.09786 -2.77029 D2 0.44959 -0.00314 0.00000 0.12058 0.12020 0.56980 D3 -0.01800 0.00009 0.00000 -0.00384 -0.00363 -0.02163 D4 -2.98345 -0.00043 0.00000 0.01885 0.01871 -2.96474 D5 1.90973 0.00197 0.00000 -0.00219 -0.00236 1.90736 D6 -1.05572 0.00145 0.00000 0.02050 0.01998 -1.03574 D7 3.10181 -0.00051 0.00000 -0.00851 -0.00899 3.09283 D8 0.96226 0.00004 0.00000 -0.01502 -0.01483 0.94744 D9 -1.03609 0.00014 0.00000 -0.00451 -0.00565 -1.04175 D10 0.91270 -0.00160 0.00000 -0.00287 -0.00279 0.90991 D11 -1.22685 -0.00106 0.00000 -0.00937 -0.00863 -1.23549 D12 3.05798 -0.00096 0.00000 0.00114 0.00054 3.05852 D13 2.97358 0.00048 0.00000 -0.02338 -0.02342 2.95016 D14 0.00134 -0.00008 0.00000 0.00051 0.00053 0.00187 D15 0.00142 -0.00001 0.00000 0.00077 0.00075 0.00217 D16 -2.97082 -0.00057 0.00000 0.02466 0.02470 -2.94612 D17 -0.44974 0.00258 0.00000 -0.12152 -0.12111 -0.57086 D18 2.98269 0.00093 0.00000 -0.01726 -0.01731 2.96537 D19 1.05306 -0.00122 0.00000 -0.02193 -0.02142 1.03164 D20 2.86793 0.00197 0.00000 -0.09911 -0.09900 2.76893 D21 0.01717 0.00033 0.00000 0.00516 0.00481 0.02197 D22 -1.91246 -0.00183 0.00000 0.00049 0.00070 -1.91176 D23 2.06120 -0.00010 0.00000 0.08009 0.07972 2.14092 D24 -1.34869 0.00135 0.00000 -0.01804 -0.01851 -1.36720 D25 -3.05190 0.00057 0.00000 0.00192 0.00181 -3.05009 D26 1.23161 0.00084 0.00000 0.01252 0.01170 1.24331 D27 -0.90718 0.00138 0.00000 0.00655 0.00629 -0.90089 D28 1.04150 -0.00037 0.00000 0.00785 0.00831 1.04981 D29 -0.95817 -0.00011 0.00000 0.01845 0.01820 -0.93998 D30 -3.09696 0.00044 0.00000 0.01249 0.01279 -3.08417 D31 2.14064 0.00016 0.00000 0.01198 0.01362 2.15427 D32 -0.00297 0.00021 0.00000 -0.00198 -0.00191 -0.00488 D33 -0.45957 0.00084 0.00000 -0.00646 -0.00595 -0.46552 D34 1.71066 0.00020 0.00000 0.07128 0.07114 1.78180 D35 -1.71822 0.00053 0.00000 -0.05785 -0.05738 -1.77559 D36 0.45532 -0.00031 0.00000 0.00349 0.00293 0.45825 D37 -0.00128 0.00031 0.00000 -0.00099 -0.00110 -0.00238 D38 2.16895 -0.00032 0.00000 0.07675 0.07598 2.24493 D39 -1.25993 0.00001 0.00000 -0.05238 -0.05253 -1.31246 D40 1.71343 -0.00081 0.00000 0.05185 0.05143 1.76486 D41 1.25683 -0.00018 0.00000 0.04737 0.04740 1.30423 D42 -2.85613 -0.00082 0.00000 0.12511 0.12449 -2.73164 D43 -0.00182 -0.00048 0.00000 -0.00402 -0.00403 -0.00585 D44 -1.71497 -0.00005 0.00000 -0.07325 -0.07304 -1.78801 D45 -2.17157 0.00058 0.00000 -0.07773 -0.07707 -2.24865 D46 -0.00134 -0.00005 0.00000 0.00001 0.00001 -0.00133 D47 2.85296 0.00028 0.00000 -0.12912 -0.12850 2.72446 Item Value Threshold Converged? Maximum Force 0.016436 0.000450 NO RMS Force 0.002509 0.000300 NO Maximum Displacement 0.076996 0.001800 NO RMS Displacement 0.025947 0.001200 NO Predicted change in Energy= 5.285986D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.309101 -1.916937 -0.013375 2 1 0 0.634975 -1.546340 0.953167 3 1 0 0.432984 -2.986959 -0.121476 4 6 0 -0.563434 -1.220532 -0.807911 5 1 0 -1.136381 -1.732327 -1.580515 6 6 0 -0.564888 0.201439 -0.808624 7 1 0 -1.140587 0.711217 -1.580540 8 6 0 0.307708 0.900685 -0.016420 9 1 0 0.634416 0.530799 0.950156 10 1 0 0.427566 1.970972 -0.126724 11 6 0 2.157320 0.177784 -0.751251 12 1 0 2.660911 0.739145 0.025393 13 1 0 2.004170 0.734235 -1.668372 14 6 0 2.157793 -1.194024 -0.754778 15 1 0 2.003807 -1.745815 -1.674516 16 1 0 2.666747 -1.758201 0.016691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085237 0.000000 3 H 1.082580 1.808602 0.000000 4 C 1.370249 2.154931 2.141099 0.000000 5 H 2.139960 3.097069 2.483104 1.089550 0.000000 6 C 2.425654 2.756503 3.410836 1.421973 2.159137 7 H 3.385971 3.829994 4.275687 2.159101 2.443547 8 C 2.817624 2.652383 3.891081 2.425883 3.385933 9 H 2.650591 2.077141 3.682878 2.755504 3.829067 10 H 3.891364 3.685195 4.957936 3.410541 4.274793 11 C 2.889331 2.862722 3.658626 3.059575 3.896751 12 H 3.547856 3.191962 4.343855 3.864082 4.806927 13 H 3.555416 3.734726 4.325366 3.339775 3.994334 14 C 2.118949 2.315206 2.567227 2.721874 3.438488 15 H 2.379222 2.969547 2.533743 2.760009 3.141624 16 H 2.363175 2.247214 2.553161 3.376851 4.124987 6 7 8 9 10 6 C 0.000000 7 H 1.089567 0.000000 8 C 1.370385 2.140077 0.000000 9 H 2.154092 3.096386 1.085275 0.000000 10 H 2.140373 2.481868 1.082611 1.810125 0.000000 11 C 2.722915 3.442160 2.117458 2.310550 2.568581 12 H 3.374980 4.126886 2.359111 2.237247 2.555067 13 H 2.760995 3.146067 2.373738 2.962144 2.528216 14 C 3.059936 3.897581 2.890639 2.863999 3.661330 15 H 3.337628 3.991622 3.553870 3.734582 4.323737 16 H 3.868436 4.810921 3.554692 3.200194 4.352152 11 12 13 14 15 11 C 0.000000 12 H 1.082546 0.000000 13 H 1.083607 1.816638 0.000000 14 C 1.371812 2.144513 2.139260 0.000000 15 H 2.139209 3.081640 2.480058 1.083560 0.000000 16 H 2.144128 2.497368 3.080695 1.082818 1.816542 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377362 -1.409540 0.506238 2 1 0 -0.042031 -1.038168 1.469240 3 1 0 -0.251680 -2.479197 0.396617 4 6 0 -1.260422 -0.715462 -0.278647 5 1 0 -1.840310 -1.228746 -1.045060 6 6 0 -1.265847 0.706500 -0.279107 7 1 0 -1.851324 1.214776 -1.044632 8 6 0 -0.386639 1.408068 0.503678 9 1 0 -0.048410 1.038962 1.466582 10 1 0 -0.270971 2.478699 0.392257 11 6 0 1.456880 0.690427 -0.251343 12 1 0 1.967320 1.253084 0.519873 13 1 0 1.292215 1.246574 -1.166651 14 6 0 1.461137 -0.681373 -0.255104 15 1 0 1.298695 -1.233466 -1.173205 16 1 0 1.980020 -1.244235 0.510691 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4147354 3.8654187 2.4532229 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 144.1465501668 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000003 -0.005536 -0.001296 Ang= -0.65 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) = 0.113034422633 A.U. after 15 cycles NFock= 14 Conv=0.30D-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 -0.001785379 -0.005211151 0.004500757 2 1 -0.000251402 0.000292520 0.000494471 3 1 -0.000239909 -0.000208703 0.000102877 4 6 -0.002093217 0.006204328 -0.003158164 5 1 -0.000392110 0.000086581 0.000183500 6 6 -0.002085577 -0.006196936 -0.003249785 7 1 -0.000343525 -0.000090807 0.000153978 8 6 -0.002283156 0.005005233 0.004577694 9 1 -0.000273561 -0.000110637 0.000604078 10 1 -0.000086452 0.000168965 0.000198340 11 6 0.005110168 0.003626853 -0.002590877 12 1 0.000311320 0.000096024 0.000359703 13 1 -0.000383213 0.000355783 -0.000114050 14 6 0.005331315 -0.003517780 -0.002378713 15 1 -0.000488796 -0.000372851 -0.000056060 16 1 -0.000046506 -0.000127423 0.000372250 ------------------------------------------------------------------- Cartesian Forces: Max 0.006204328 RMS 0.002511874 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005649722 RMS 0.001180119 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 --- -0.04093 0.00170 0.00628 0.00859 0.01026 Eigenvalues --- 0.01209 0.01328 0.01506 0.01623 0.01874 Eigenvalues --- 0.02110 0.02325 0.02622 0.02685 0.03107 Eigenvalues --- 0.03416 0.04041 0.04286 0.04645 0.05444 Eigenvalues --- 0.05852 0.06103 0.06620 0.08065 0.09231 Eigenvalues --- 0.10750 0.10964 0.12153 0.21775 0.22645 Eigenvalues --- 0.25021 0.26081 0.26443 0.27072 0.27234 Eigenvalues --- 0.27327 0.27690 0.27915 0.40061 0.60233 Eigenvalues --- 0.61692 0.68949 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D17 D1 1 -0.54248 -0.50540 0.23551 -0.20429 0.19893 D20 D42 A17 D47 R13 1 -0.17103 0.16554 -0.16521 -0.16128 -0.12551 RFO step: Lambda0=4.413211264D-04 Lambda=-4.98195495D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00957365 RMS(Int)= 0.00018227 Iteration 2 RMS(Cart)= 0.00013085 RMS(Int)= 0.00009816 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05080 0.00000 0.00000 0.00086 0.00101 2.05181 R2 2.04578 0.00017 0.00000 -0.00064 -0.00064 2.04514 R3 2.58940 0.00508 0.00000 0.01883 0.01884 2.60823 R4 4.00423 0.00415 0.00000 -0.03471 -0.03471 3.96953 R5 4.37511 0.00142 0.00000 0.02864 0.02856 4.40366 R6 2.05895 0.00004 0.00000 0.00031 0.00031 2.05926 R7 2.68714 -0.00280 0.00000 -0.02475 -0.02472 2.66242 R8 2.05898 0.00003 0.00000 0.00025 0.00025 2.05923 R9 2.58965 0.00512 0.00000 0.01872 0.01874 2.60839 R10 2.05087 0.00015 0.00000 0.00054 0.00072 2.05159 R11 2.04584 0.00014 0.00000 -0.00059 -0.00059 2.04525 R12 4.00142 0.00372 0.00000 -0.03390 -0.03388 3.96754 R13 4.36631 0.00133 0.00000 0.04016 0.03999 4.40630 R14 4.22778 0.00084 0.00000 0.08050 0.08058 4.30836 R15 2.04572 0.00019 0.00000 0.00081 0.00078 2.04650 R16 2.04772 0.00033 0.00000 -0.00016 -0.00016 2.04756 R17 2.59235 0.00565 0.00000 0.02053 0.02050 2.61285 R18 2.04763 0.00031 0.00000 -0.00012 -0.00012 2.04752 R19 2.04623 0.00031 0.00000 0.00042 0.00042 2.04665 A1 1.97371 0.00000 0.00000 0.00346 0.00314 1.97685 A2 2.13422 0.00001 0.00000 -0.00928 -0.00948 2.12473 A3 2.11449 0.00021 0.00000 -0.00556 -0.00563 2.10887 A4 1.77464 0.00019 0.00000 0.00728 0.00727 1.78191 A5 1.75105 0.00032 0.00000 -0.00594 -0.00595 1.74510 A6 2.10283 -0.00008 0.00000 -0.00676 -0.00677 2.09606 A7 2.10502 0.00055 0.00000 0.00049 0.00047 2.10550 A8 2.05877 -0.00035 0.00000 0.00804 0.00803 2.06680 A9 2.05869 -0.00036 0.00000 0.00811 0.00811 2.06680 A10 2.10518 0.00056 0.00000 0.00028 0.00026 2.10544 A11 2.10280 -0.00010 0.00000 -0.00671 -0.00673 2.09607 A12 2.13251 0.00009 0.00000 -0.00793 -0.00812 2.12439 A13 2.11302 0.00020 0.00000 -0.00454 -0.00461 2.10841 A14 1.75319 0.00034 0.00000 -0.00695 -0.00698 1.74622 A15 1.97616 -0.00009 0.00000 0.00118 0.00088 1.97705 A16 1.77772 0.00011 0.00000 0.00220 0.00216 1.77988 A17 1.44325 0.00115 0.00000 -0.03383 -0.03381 1.40944 A18 1.55114 -0.00020 0.00000 0.01978 0.01975 1.57088 A19 1.56574 0.00012 0.00000 0.01505 0.01521 1.58095 A20 1.92047 -0.00039 0.00000 -0.00213 -0.00214 1.91833 A21 2.03937 -0.00008 0.00000 0.01246 0.01237 2.05174 A22 1.72633 -0.00007 0.00000 -0.00388 -0.00376 1.72257 A23 1.98959 -0.00012 0.00000 0.00138 0.00108 1.99067 A24 2.11793 0.00040 0.00000 -0.00980 -0.00990 2.10803 A25 2.10760 -0.00010 0.00000 -0.00367 -0.00385 2.10375 A26 1.91768 -0.00053 0.00000 0.00187 0.00187 1.91955 A27 1.57007 0.00012 0.00000 0.01016 0.01028 1.58035 A28 1.55383 0.00008 0.00000 0.01556 0.01554 1.56937 A29 1.72142 -0.00017 0.00000 0.00061 0.00067 1.72208 A30 2.04340 -0.00013 0.00000 0.00850 0.00845 2.05185 A31 1.27059 0.00010 0.00000 0.01633 0.01647 1.28706 A32 2.10758 -0.00009 0.00000 -0.00364 -0.00378 2.10379 A33 2.11689 0.00029 0.00000 -0.00885 -0.00893 2.10796 A34 1.98911 -0.00007 0.00000 0.00213 0.00194 1.99105 D1 -2.77029 -0.00059 0.00000 0.04145 0.04142 -2.72887 D2 0.56980 -0.00121 0.00000 0.03002 0.03001 0.59981 D3 -0.02163 0.00009 0.00000 0.00688 0.00688 -0.01476 D4 -2.96474 -0.00052 0.00000 -0.00455 -0.00453 -2.96926 D5 1.90736 0.00064 0.00000 0.00934 0.00932 1.91668 D6 -1.03574 0.00002 0.00000 -0.00209 -0.00208 -1.03782 D7 3.09283 -0.00025 0.00000 -0.00498 -0.00507 3.08776 D8 0.94744 -0.00008 0.00000 -0.00582 -0.00587 0.94157 D9 -1.04175 -0.00001 0.00000 -0.00763 -0.00774 -1.04948 D10 0.90991 -0.00067 0.00000 0.00064 0.00065 0.91055 D11 -1.23549 -0.00050 0.00000 -0.00021 -0.00015 -1.23563 D12 3.05852 -0.00043 0.00000 -0.00202 -0.00202 3.05650 D13 2.95016 0.00061 0.00000 0.00588 0.00595 2.95611 D14 0.00187 0.00000 0.00000 -0.00309 -0.00308 -0.00121 D15 0.00217 -0.00002 0.00000 -0.00364 -0.00364 -0.00147 D16 -2.94612 -0.00062 0.00000 -0.01261 -0.01267 -2.95880 D17 -0.57086 0.00111 0.00000 -0.03054 -0.03053 -0.60139 D18 2.96537 0.00052 0.00000 0.00395 0.00394 2.96932 D19 1.03164 0.00005 0.00000 0.00812 0.00814 1.03978 D20 2.76893 0.00051 0.00000 -0.04141 -0.04138 2.72755 D21 0.02197 -0.00007 0.00000 -0.00691 -0.00690 0.01507 D22 -1.91176 -0.00054 0.00000 -0.00274 -0.00270 -1.91446 D23 2.14092 -0.00045 0.00000 0.01074 0.01077 2.15169 D24 -1.36720 0.00016 0.00000 -0.02230 -0.02229 -1.38949 D25 -3.05009 0.00031 0.00000 -0.00367 -0.00361 -3.05369 D26 1.24331 0.00043 0.00000 -0.00442 -0.00451 1.23880 D27 -0.90089 0.00058 0.00000 -0.00641 -0.00642 -0.90730 D28 1.04981 -0.00008 0.00000 0.00313 0.00328 1.05309 D29 -0.93998 0.00004 0.00000 0.00238 0.00238 -0.93760 D30 -3.08417 0.00018 0.00000 0.00039 0.00047 -3.08370 D31 2.15427 0.00018 0.00000 0.00369 0.00369 2.15795 D32 -0.00488 0.00006 0.00000 0.00270 0.00273 -0.00215 D33 -0.46552 0.00019 0.00000 0.00552 0.00574 -0.45977 D34 1.78180 -0.00020 0.00000 0.01504 0.01513 1.79693 D35 -1.77559 0.00017 0.00000 -0.01399 -0.01384 -1.78943 D36 0.45825 -0.00001 0.00000 -0.00222 -0.00244 0.45582 D37 -0.00238 0.00011 0.00000 0.00060 0.00058 -0.00180 D38 2.24493 -0.00027 0.00000 0.01012 0.00997 2.25490 D39 -1.31246 0.00010 0.00000 -0.01892 -0.01900 -1.33146 D40 1.76486 -0.00027 0.00000 0.02151 0.02138 1.78624 D41 1.30423 -0.00014 0.00000 0.02433 0.02440 1.32862 D42 -2.73164 -0.00053 0.00000 0.03385 0.03378 -2.69786 D43 -0.00585 -0.00016 0.00000 0.00482 0.00481 -0.00104 D44 -1.78801 0.00022 0.00000 -0.01307 -0.01313 -1.80114 D45 -2.24865 0.00035 0.00000 -0.01025 -0.01012 -2.25876 D46 -0.00133 -0.00004 0.00000 -0.00073 -0.00073 -0.00206 D47 2.72446 0.00034 0.00000 -0.02976 -0.02970 2.69476 Item Value Threshold Converged? Maximum Force 0.005650 0.000450 NO RMS Force 0.001180 0.000300 NO Maximum Displacement 0.041903 0.001800 NO RMS Displacement 0.009584 0.001200 NO Predicted change in Energy=-3.013023D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.318850 -1.916979 -0.012001 2 1 0 0.616425 -1.551449 0.966127 3 1 0 0.434612 -2.987402 -0.121710 4 6 0 -0.557907 -1.214481 -0.813744 5 1 0 -1.134835 -1.733800 -1.578557 6 6 0 -0.558393 0.194408 -0.814683 7 1 0 -1.134545 0.712302 -1.581022 8 6 0 0.316986 0.898560 -0.012742 9 1 0 0.612242 0.534941 0.966672 10 1 0 0.431820 1.968979 -0.124036 11 6 0 2.147321 0.184598 -0.753120 12 1 0 2.673828 0.738002 0.014566 13 1 0 2.002417 0.736155 -1.674426 14 6 0 2.147507 -1.198062 -0.754711 15 1 0 2.000860 -1.747565 -1.676943 16 1 0 2.675020 -1.753067 0.011239 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085770 0.000000 3 H 1.082239 1.810637 0.000000 4 C 1.380217 2.158829 2.146451 0.000000 5 H 2.144960 3.094443 2.481347 1.089714 0.000000 6 C 2.423182 2.756719 3.404436 1.408890 2.152621 7 H 3.389293 3.831244 4.275471 2.152608 2.446104 8 C 2.815540 2.655258 3.889269 2.423218 3.389526 9 H 2.656274 2.086395 3.690939 2.756739 3.831143 10 H 3.889213 3.689979 4.956382 3.404361 4.275583 11 C 2.882567 2.883281 3.659732 3.046204 3.890263 12 H 3.549021 3.221795 4.348712 3.865540 4.811836 13 H 3.554880 3.758540 4.328258 3.331818 3.994023 14 C 2.100582 2.330317 2.556646 2.706108 3.426296 15 H 2.372739 2.990141 2.531616 2.752559 3.137268 16 H 2.361979 2.278218 2.561384 3.379717 4.128295 6 7 8 9 10 6 C 0.000000 7 H 1.089697 0.000000 8 C 1.380300 2.145026 0.000000 9 H 2.158605 3.094102 1.085655 0.000000 10 H 2.146303 2.481037 1.082298 1.810707 0.000000 11 C 2.706433 3.425572 2.099531 2.331715 2.553959 12 H 3.380888 4.129197 2.362463 2.279886 2.561468 13 H 2.755068 3.138443 2.372393 2.991400 2.527912 14 C 3.043759 3.886406 2.880478 2.885048 3.656704 15 H 3.326339 3.986341 3.550630 3.758563 4.322743 16 H 3.863906 4.808963 3.548525 3.225351 4.347858 11 12 13 14 15 11 C 0.000000 12 H 1.082962 0.000000 13 H 1.083521 1.817551 0.000000 14 C 1.382661 2.148755 2.146654 0.000000 15 H 2.146661 3.080930 2.483722 1.083499 0.000000 16 H 2.148780 2.491071 3.080598 1.083042 1.817823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.386096 -1.404788 0.508677 2 1 0 -0.073583 -1.042516 1.483352 3 1 0 -0.282128 -2.476259 0.397397 4 6 0 -1.265191 -0.693460 -0.282653 5 1 0 -1.856051 -1.206844 -1.040808 6 6 0 -1.251864 0.715366 -0.283284 7 1 0 -1.831788 1.239139 -1.042751 8 6 0 -0.360341 1.410634 0.508562 9 1 0 -0.057287 1.043814 1.484394 10 1 0 -0.236313 2.479911 0.396168 11 6 0 1.454158 0.678995 -0.253230 12 1 0 1.994970 1.226956 0.508392 13 1 0 1.303958 1.232250 -1.172669 14 6 0 1.440758 -0.703600 -0.255121 15 1 0 1.278000 -1.251334 -1.175700 16 1 0 1.971680 -1.264004 0.504516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4091341 3.8937153 2.4688027 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 144.1900780442 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.000136 -0.000398 0.006180 Ang= -0.71 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) = 0.112751471731 A.U. after 14 cycles NFock= 13 Conv=0.50D-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 0.005472059 -0.000576290 0.000621289 2 1 -0.000389168 -0.000041272 0.000246311 3 1 -0.000069500 -0.000075472 0.000083097 4 6 -0.002266569 0.003248670 -0.002187586 5 1 -0.000227024 -0.000030126 0.000146422 6 6 -0.002252521 -0.003262861 -0.002172952 7 1 -0.000246434 0.000030324 0.000161830 8 6 0.005454062 0.000714220 0.000509979 9 1 -0.000294818 -0.000000056 0.000257889 10 1 -0.000094891 0.000089318 0.000127071 11 6 -0.003237944 0.005146120 0.001351102 12 1 0.000387637 -0.000007571 0.000005139 13 1 0.000204695 -0.000015822 -0.000229160 14 6 -0.003060529 -0.005248693 0.001350127 15 1 0.000258315 0.000012897 -0.000233534 16 1 0.000362631 0.000016614 -0.000037024 ------------------------------------------------------------------- Cartesian Forces: Max 0.005472059 RMS 0.001940291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004129106 RMS 0.000786520 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 --- -0.07636 0.00181 0.00788 0.00900 0.01030 Eigenvalues --- 0.01283 0.01409 0.01524 0.01678 0.01897 Eigenvalues --- 0.02111 0.02380 0.02646 0.02858 0.03225 Eigenvalues --- 0.03414 0.04071 0.04285 0.04772 0.05448 Eigenvalues --- 0.05844 0.06253 0.06639 0.08060 0.09258 Eigenvalues --- 0.10752 0.10967 0.12152 0.21745 0.22622 Eigenvalues --- 0.25007 0.26080 0.26441 0.27069 0.27232 Eigenvalues --- 0.27316 0.27690 0.27913 0.39618 0.60229 Eigenvalues --- 0.61666 0.67919 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54262 -0.50016 0.22904 0.21151 -0.19817 D20 A17 D42 D47 R7 1 -0.18267 -0.18130 0.15690 -0.14587 -0.13340 RFO step: Lambda0=3.412442322D-04 Lambda=-9.93460235D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00486202 RMS(Int)= 0.00003678 Iteration 2 RMS(Cart)= 0.00002761 RMS(Int)= 0.00002112 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05181 0.00023 0.00000 -0.00037 -0.00036 2.05145 R2 2.04514 0.00006 0.00000 -0.00053 -0.00053 2.04460 R3 2.60823 0.00369 0.00000 -0.00161 -0.00161 2.60662 R4 3.96953 -0.00257 0.00000 0.02855 0.02855 3.99808 R5 4.40366 -0.00040 0.00000 0.00418 0.00417 4.40783 R6 2.05926 0.00003 0.00000 0.00005 0.00005 2.05931 R7 2.66242 -0.00144 0.00000 0.00419 0.00419 2.66660 R8 2.05923 0.00003 0.00000 0.00008 0.00008 2.05931 R9 2.60839 0.00366 0.00000 -0.00178 -0.00178 2.60661 R10 2.05159 0.00020 0.00000 -0.00028 -0.00023 2.05136 R11 2.04525 0.00007 0.00000 -0.00061 -0.00061 2.04464 R12 3.96754 -0.00228 0.00000 0.03047 0.03048 3.99801 R13 4.40630 -0.00060 0.00000 -0.00331 -0.00333 4.40298 R14 4.30836 -0.00012 0.00000 -0.01762 -0.01762 4.29074 R15 2.04650 0.00031 0.00000 -0.00013 -0.00014 2.04636 R16 2.04756 0.00016 0.00000 -0.00029 -0.00029 2.04727 R17 2.61285 0.00413 0.00000 -0.00240 -0.00240 2.61045 R18 2.04752 0.00016 0.00000 -0.00023 -0.00023 2.04728 R19 2.04665 0.00014 0.00000 -0.00034 -0.00034 2.04631 A1 1.97685 0.00002 0.00000 0.00175 0.00171 1.97856 A2 2.12473 -0.00032 0.00000 0.00075 0.00071 2.12544 A3 2.10887 0.00001 0.00000 0.00241 0.00240 2.11127 A4 1.78191 0.00003 0.00000 0.00010 0.00010 1.78201 A5 1.74510 -0.00025 0.00000 -0.00140 -0.00141 1.74368 A6 2.09606 0.00001 0.00000 0.00070 0.00070 2.09676 A7 2.10550 0.00006 0.00000 0.00200 0.00199 2.10749 A8 2.06680 -0.00006 0.00000 -0.00188 -0.00188 2.06492 A9 2.06680 -0.00004 0.00000 -0.00184 -0.00185 2.06495 A10 2.10544 0.00002 0.00000 0.00206 0.00206 2.10750 A11 2.09607 0.00002 0.00000 0.00068 0.00067 2.09674 A12 2.12439 -0.00022 0.00000 0.00155 0.00147 2.12586 A13 2.10841 0.00007 0.00000 0.00272 0.00270 2.11111 A14 1.74622 -0.00028 0.00000 -0.00141 -0.00143 1.74478 A15 1.97705 -0.00004 0.00000 0.00141 0.00138 1.97842 A16 1.77988 0.00005 0.00000 0.00310 0.00310 1.78298 A17 1.40944 -0.00071 0.00000 0.01513 0.01516 1.42460 A18 1.57088 0.00025 0.00000 -0.00727 -0.00728 1.56360 A19 1.58095 0.00002 0.00000 -0.00990 -0.00986 1.57109 A20 1.91833 0.00000 0.00000 0.00026 0.00026 1.91859 A21 2.05174 0.00016 0.00000 -0.00966 -0.00969 2.04205 A22 1.72257 -0.00014 0.00000 0.00047 0.00050 1.72307 A23 1.99067 0.00009 0.00000 0.00264 0.00255 1.99322 A24 2.10803 -0.00022 0.00000 0.00205 0.00203 2.11006 A25 2.10375 0.00003 0.00000 0.00238 0.00233 2.10608 A26 1.91955 0.00000 0.00000 -0.00192 -0.00191 1.91763 A27 1.58035 0.00004 0.00000 -0.00757 -0.00755 1.57280 A28 1.56937 0.00014 0.00000 -0.00583 -0.00582 1.56355 A29 1.72208 -0.00017 0.00000 -0.00193 -0.00191 1.72017 A30 2.05185 0.00019 0.00000 -0.00798 -0.00799 2.04386 A31 1.28706 0.00015 0.00000 -0.00452 -0.00451 1.28255 A32 2.10379 0.00002 0.00000 0.00218 0.00214 2.10593 A33 2.10796 -0.00013 0.00000 0.00242 0.00239 2.11035 A34 1.99105 0.00004 0.00000 0.00183 0.00177 1.99282 D1 -2.72887 0.00073 0.00000 -0.01251 -0.01250 -2.74137 D2 0.59981 0.00069 0.00000 -0.01741 -0.01741 0.58240 D3 -0.01476 -0.00007 0.00000 0.00163 0.00163 -0.01312 D4 -2.96926 -0.00011 0.00000 -0.00327 -0.00327 -2.97254 D5 1.91668 -0.00019 0.00000 0.00175 0.00175 1.91843 D6 -1.03782 -0.00024 0.00000 -0.00315 -0.00316 -1.04098 D7 3.08776 0.00006 0.00000 0.00206 0.00205 3.08981 D8 0.94157 0.00002 0.00000 0.00348 0.00347 0.94504 D9 -1.04948 -0.00003 0.00000 0.00172 0.00171 -1.04778 D10 0.91055 0.00012 0.00000 -0.00005 -0.00005 0.91051 D11 -1.23563 0.00009 0.00000 0.00137 0.00137 -1.23426 D12 3.05650 0.00004 0.00000 -0.00039 -0.00039 3.05611 D13 2.95611 0.00006 0.00000 0.00754 0.00754 2.96366 D14 -0.00121 0.00002 0.00000 0.00199 0.00199 0.00078 D15 -0.00147 0.00001 0.00000 0.00246 0.00246 0.00100 D16 -2.95880 -0.00003 0.00000 -0.00309 -0.00308 -2.96188 D17 -0.60139 -0.00051 0.00000 0.01905 0.01905 -0.58234 D18 2.96932 0.00003 0.00000 0.00291 0.00292 2.97224 D19 1.03978 0.00013 0.00000 -0.00104 -0.00102 1.03876 D20 2.72755 -0.00054 0.00000 0.01366 0.01366 2.74121 D21 0.01507 -0.00001 0.00000 -0.00247 -0.00247 0.01260 D22 -1.91446 0.00009 0.00000 -0.00642 -0.00641 -1.92087 D23 2.15169 0.00024 0.00000 -0.01151 -0.01149 2.14020 D24 -1.38949 -0.00023 0.00000 0.00381 0.00381 -1.38567 D25 -3.05369 0.00005 0.00000 0.00305 0.00305 -3.05064 D26 1.23880 -0.00005 0.00000 0.00054 0.00051 1.23931 D27 -0.90730 -0.00009 0.00000 0.00221 0.00219 -0.90511 D28 1.05309 0.00006 0.00000 -0.00048 -0.00046 1.05263 D29 -0.93760 -0.00004 0.00000 -0.00299 -0.00300 -0.94060 D30 -3.08370 -0.00008 0.00000 -0.00132 -0.00132 -3.08502 D31 2.15795 0.00001 0.00000 -0.00155 -0.00151 2.15644 D32 -0.00215 -0.00003 0.00000 -0.00086 -0.00085 -0.00300 D33 -0.45977 -0.00008 0.00000 0.00029 0.00032 -0.45945 D34 1.79693 0.00004 0.00000 -0.01067 -0.01066 1.78628 D35 -1.78943 -0.00014 0.00000 0.00663 0.00665 -1.78278 D36 0.45582 0.00006 0.00000 -0.00068 -0.00071 0.45510 D37 -0.00180 0.00000 0.00000 0.00047 0.00045 -0.00135 D38 2.25490 0.00012 0.00000 -0.01049 -0.01052 2.24438 D39 -1.33146 -0.00006 0.00000 0.00681 0.00679 -1.32467 D40 1.78624 0.00018 0.00000 -0.00887 -0.00888 1.77736 D41 1.32862 0.00013 0.00000 -0.00772 -0.00771 1.32091 D42 -2.69786 0.00024 0.00000 -0.01868 -0.01869 -2.71655 D43 -0.00104 0.00006 0.00000 -0.00138 -0.00138 -0.00241 D44 -1.80114 -0.00006 0.00000 0.01029 0.01028 -1.79086 D45 -2.25876 -0.00011 0.00000 0.01144 0.01145 -2.24731 D46 -0.00206 0.00000 0.00000 0.00048 0.00048 -0.00158 D47 2.69476 -0.00018 0.00000 0.01778 0.01779 2.71255 Item Value Threshold Converged? Maximum Force 0.004129 0.000450 NO RMS Force 0.000787 0.000300 NO Maximum Displacement 0.018731 0.001800 NO RMS Displacement 0.004862 0.001200 NO Predicted change in Energy= 1.216486D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313429 -1.919294 -0.010958 2 1 0 0.620067 -1.548616 0.962211 3 1 0 0.428406 -2.989781 -0.118056 4 6 0 -0.559052 -1.215265 -0.814555 5 1 0 -1.136955 -1.732968 -1.579761 6 6 0 -0.560646 0.195841 -0.814987 7 1 0 -1.140467 0.711803 -1.579918 8 6 0 0.310858 0.902348 -0.012515 9 1 0 0.619383 0.533339 0.960635 10 1 0 0.423412 1.973004 -0.120679 11 6 0 2.156926 0.183049 -0.754575 12 1 0 2.674716 0.738136 0.017708 13 1 0 2.003963 0.736996 -1.672963 14 6 0 2.157419 -1.198339 -0.756659 15 1 0 2.003385 -1.749480 -1.676562 16 1 0 2.677365 -1.755634 0.012541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085581 0.000000 3 H 1.081957 1.811261 0.000000 4 C 1.379366 2.158319 2.146879 0.000000 5 H 2.144639 3.095599 2.483246 1.089738 0.000000 6 C 2.425751 2.756020 3.407656 1.411106 2.153442 7 H 3.390889 3.830326 4.277864 2.153466 2.444774 8 C 2.821644 2.655735 3.895334 2.425757 3.390769 9 H 2.655750 2.081955 3.689501 2.756378 3.830729 10 H 3.895398 3.689598 4.962788 3.407603 4.277604 11 C 2.893319 2.882352 3.668758 3.055391 3.898936 12 H 3.555057 3.216038 4.354504 3.868552 4.815299 13 H 3.560343 3.752776 4.334625 3.334251 3.996846 14 C 2.115690 2.332522 2.570324 2.717141 3.437474 15 H 2.378870 2.986141 2.539261 2.755817 3.141875 16 H 2.369710 2.275347 2.568655 3.383856 4.133397 6 7 8 9 10 6 C 0.000000 7 H 1.089738 0.000000 8 C 1.379360 2.144622 0.000000 9 H 2.158520 3.095696 1.085531 0.000000 10 H 2.146799 2.483087 1.081976 1.811155 0.000000 11 C 2.718273 3.439995 2.115658 2.329954 2.571154 12 H 3.384529 4.136269 2.369748 2.270561 2.571463 13 H 2.757933 3.145907 2.377190 2.982344 2.536818 14 C 3.055326 3.899032 2.894205 2.883290 3.669969 15 H 3.331792 3.993878 3.558917 3.752537 4.332894 16 H 3.870113 4.816639 3.558912 3.220802 4.358990 11 12 13 14 15 11 C 0.000000 12 H 1.082890 0.000000 13 H 1.083370 1.818868 0.000000 14 C 1.381390 2.148761 2.146784 0.000000 15 H 2.146696 3.083743 2.486478 1.083377 0.000000 16 H 2.148910 2.493777 3.083439 1.082862 1.818613 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377459 -1.411114 0.509975 2 1 0 -0.061062 -1.040133 1.479898 3 1 0 -0.262571 -2.481490 0.401681 4 6 0 -1.258941 -0.707933 -0.284491 5 1 0 -1.844281 -1.226199 -1.043640 6 6 0 -1.261902 0.703171 -0.284903 7 1 0 -1.850154 1.218568 -1.043752 8 6 0 -0.382770 1.410525 0.508452 9 1 0 -0.063772 1.041820 1.478336 10 1 0 -0.272383 2.481288 0.399125 11 6 0 1.456163 0.693003 -0.252794 12 1 0 1.981432 1.248595 0.514057 13 1 0 1.293110 1.246795 -1.169537 14 6 0 1.457968 -0.688384 -0.254887 15 1 0 1.294895 -1.239680 -1.173138 16 1 0 1.986434 -1.245172 0.508855 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987231 3.8648128 2.4542718 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 144.0390412297 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000158 0.000785 -0.005347 Ang= 0.62 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) = 0.112860424314 A.U. after 13 cycles NFock= 12 Conv=0.87D-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 -0.000232868 -0.000118835 0.000186279 2 1 0.000011226 -0.000002813 -0.000014843 3 1 0.000039893 0.000023754 -0.000016658 4 6 -0.000038116 -0.000336383 -0.000058685 5 1 -0.000007230 -0.000010978 0.000000414 6 6 -0.000007916 0.000339724 -0.000060391 7 1 0.000012899 0.000009201 -0.000015275 8 6 -0.000281815 0.000114962 0.000232730 9 1 -0.000067401 -0.000005350 0.000042542 10 1 0.000054531 -0.000032491 -0.000024067 11 6 0.000407133 -0.000080244 -0.000196012 12 1 -0.000031966 0.000000094 -0.000031936 13 1 -0.000067024 -0.000007250 0.000040735 14 6 0.000368831 0.000097742 -0.000146807 15 1 -0.000069452 0.000003316 0.000039817 16 1 -0.000090727 0.000005553 0.000022158 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407133 RMS 0.000137131 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000344891 RMS 0.000052853 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 --- -0.08234 0.00185 0.00821 0.00922 0.01035 Eigenvalues --- 0.01304 0.01446 0.01542 0.01700 0.01878 Eigenvalues --- 0.02113 0.02423 0.02648 0.02900 0.03327 Eigenvalues --- 0.03450 0.04103 0.04282 0.04740 0.05453 Eigenvalues --- 0.05848 0.06232 0.06636 0.08060 0.09214 Eigenvalues --- 0.10752 0.10968 0.12152 0.21760 0.22632 Eigenvalues --- 0.25010 0.26081 0.26441 0.27071 0.27231 Eigenvalues --- 0.27312 0.27690 0.27912 0.39551 0.60232 Eigenvalues --- 0.61660 0.67792 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54293 -0.50314 0.22489 0.20992 -0.19521 A17 D20 D42 D47 R7 1 -0.18431 -0.18137 0.15719 -0.14475 -0.14252 RFO step: Lambda0=1.538948425D-06 Lambda=-1.93582525D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00127384 RMS(Int)= 0.00000134 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05145 -0.00002 0.00000 -0.00001 -0.00001 2.05144 R2 2.04460 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R3 2.60662 0.00005 0.00000 0.00077 0.00077 2.60739 R4 3.99808 0.00021 0.00000 -0.00201 -0.00201 3.99606 R5 4.40783 0.00004 0.00000 0.00000 0.00000 4.40783 R6 2.05931 0.00001 0.00000 -0.00015 -0.00015 2.05916 R7 2.66660 0.00034 0.00000 0.00012 0.00012 2.66672 R8 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05917 R9 2.60661 0.00005 0.00000 0.00075 0.00075 2.60736 R10 2.05136 -0.00001 0.00000 0.00004 0.00005 2.05140 R11 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R12 3.99801 0.00021 0.00000 -0.00171 -0.00172 3.99630 R13 4.40298 0.00010 0.00000 0.00423 0.00423 4.40720 R14 4.29074 0.00005 0.00000 0.00603 0.00603 4.29677 R15 2.04636 -0.00006 0.00000 -0.00017 -0.00017 2.04619 R16 2.04727 -0.00003 0.00000 -0.00009 -0.00009 2.04718 R17 2.61045 -0.00001 0.00000 0.00072 0.00072 2.61117 R18 2.04728 -0.00003 0.00000 -0.00008 -0.00008 2.04721 R19 2.04631 -0.00003 0.00000 -0.00012 -0.00012 2.04620 A1 1.97856 0.00001 0.00000 0.00005 0.00005 1.97861 A2 2.12544 0.00002 0.00000 -0.00027 -0.00027 2.12517 A3 2.11127 0.00000 0.00000 -0.00003 -0.00003 2.11123 A4 1.78201 -0.00002 0.00000 -0.00070 -0.00070 1.78131 A5 1.74368 0.00003 0.00000 0.00038 0.00038 1.74406 A6 2.09676 0.00002 0.00000 0.00017 0.00018 2.09693 A7 2.10749 -0.00005 0.00000 -0.00072 -0.00072 2.10676 A8 2.06492 0.00003 0.00000 0.00052 0.00052 2.06543 A9 2.06495 0.00002 0.00000 0.00047 0.00047 2.06542 A10 2.10750 -0.00003 0.00000 -0.00068 -0.00068 2.10682 A11 2.09674 0.00001 0.00000 0.00017 0.00017 2.09690 A12 2.12586 0.00002 0.00000 -0.00060 -0.00060 2.12527 A13 2.11111 -0.00001 0.00000 0.00012 0.00012 2.11123 A14 1.74478 0.00002 0.00000 -0.00059 -0.00060 1.74419 A15 1.97842 0.00001 0.00000 0.00025 0.00025 1.97868 A16 1.78298 -0.00003 0.00000 -0.00180 -0.00180 1.78119 A17 1.42460 0.00004 0.00000 -0.00381 -0.00381 1.42079 A18 1.56360 -0.00003 0.00000 -0.00022 -0.00022 1.56338 A19 1.57109 -0.00001 0.00000 0.00086 0.00086 1.57194 A20 1.91859 0.00000 0.00000 -0.00060 -0.00060 1.91799 A21 2.04205 -0.00003 0.00000 0.00081 0.00081 2.04286 A22 1.72307 0.00000 0.00000 -0.00162 -0.00162 1.72145 A23 1.99322 0.00000 0.00000 0.00022 0.00022 1.99345 A24 2.11006 0.00000 0.00000 0.00008 0.00008 2.11013 A25 2.10608 0.00002 0.00000 -0.00027 -0.00027 2.10581 A26 1.91763 0.00002 0.00000 0.00016 0.00015 1.91779 A27 1.57280 -0.00003 0.00000 -0.00066 -0.00066 1.57214 A28 1.56355 -0.00004 0.00000 0.00018 0.00018 1.56373 A29 1.72017 0.00002 0.00000 0.00048 0.00048 1.72066 A30 2.04386 -0.00004 0.00000 -0.00068 -0.00068 2.04317 A31 1.28255 -0.00003 0.00000 -0.00020 -0.00020 1.28234 A32 2.10593 0.00002 0.00000 -0.00019 -0.00019 2.10574 A33 2.11035 0.00000 0.00000 -0.00016 -0.00016 2.11019 A34 1.99282 0.00000 0.00000 0.00051 0.00051 1.99333 D1 -2.74137 -0.00005 0.00000 0.00146 0.00146 -2.73992 D2 0.58240 -0.00005 0.00000 0.00160 0.00160 0.58400 D3 -0.01312 0.00003 0.00000 0.00073 0.00073 -0.01239 D4 -2.97254 0.00004 0.00000 0.00087 0.00087 -2.97166 D5 1.91843 0.00002 0.00000 0.00013 0.00013 1.91856 D6 -1.04098 0.00002 0.00000 0.00027 0.00027 -1.04072 D7 3.08981 0.00002 0.00000 -0.00108 -0.00108 3.08873 D8 0.94504 0.00001 0.00000 -0.00063 -0.00063 0.94441 D9 -1.04778 0.00001 0.00000 -0.00114 -0.00114 -1.04892 D10 0.91051 0.00002 0.00000 -0.00094 -0.00094 0.90957 D11 -1.23426 0.00001 0.00000 -0.00049 -0.00049 -1.23474 D12 3.05611 0.00001 0.00000 -0.00100 -0.00100 3.05511 D13 2.96366 -0.00002 0.00000 -0.00125 -0.00125 2.96241 D14 0.00078 -0.00001 0.00000 -0.00098 -0.00097 -0.00019 D15 0.00100 -0.00001 0.00000 -0.00108 -0.00108 -0.00008 D16 -2.96188 0.00000 0.00000 -0.00081 -0.00081 -2.96269 D17 -0.58234 0.00003 0.00000 -0.00138 -0.00138 -0.58373 D18 2.97224 -0.00003 0.00000 -0.00080 -0.00080 2.97144 D19 1.03876 0.00000 0.00000 0.00179 0.00180 1.04056 D20 2.74121 0.00004 0.00000 -0.00114 -0.00114 2.74007 D21 0.01260 -0.00003 0.00000 -0.00055 -0.00055 0.01205 D22 -1.92087 0.00000 0.00000 0.00204 0.00204 -1.91883 D23 2.14020 -0.00002 0.00000 0.00170 0.00170 2.14189 D24 -1.38567 0.00004 0.00000 0.00114 0.00114 -1.38453 D25 -3.05064 -0.00002 0.00000 -0.00280 -0.00280 -3.05344 D26 1.23931 -0.00002 0.00000 -0.00301 -0.00301 1.23629 D27 -0.90511 -0.00003 0.00000 -0.00295 -0.00295 -0.90806 D28 1.05263 -0.00001 0.00000 -0.00205 -0.00205 1.05058 D29 -0.94060 -0.00001 0.00000 -0.00227 -0.00227 -0.94287 D30 -3.08502 -0.00002 0.00000 -0.00220 -0.00220 -3.08722 D31 2.15644 -0.00001 0.00000 -0.00277 -0.00277 2.15367 D32 -0.00300 0.00001 0.00000 0.00213 0.00213 -0.00088 D33 -0.45945 0.00002 0.00000 0.00192 0.00192 -0.45754 D34 1.78628 -0.00001 0.00000 0.00130 0.00130 1.78758 D35 -1.78278 0.00004 0.00000 0.00187 0.00187 -1.78090 D36 0.45510 -0.00001 0.00000 0.00107 0.00107 0.45617 D37 -0.00135 0.00000 0.00000 0.00086 0.00086 -0.00049 D38 2.24438 -0.00003 0.00000 0.00024 0.00024 2.24463 D39 -1.32467 0.00002 0.00000 0.00081 0.00081 -1.32385 D40 1.77736 -0.00003 0.00000 0.00147 0.00147 1.77882 D41 1.32091 -0.00002 0.00000 0.00126 0.00126 1.32216 D42 -2.71655 -0.00004 0.00000 0.00064 0.00064 -2.71591 D43 -0.00241 0.00000 0.00000 0.00121 0.00121 -0.00120 D44 -1.79086 0.00001 0.00000 0.00159 0.00159 -1.78927 D45 -2.24731 0.00003 0.00000 0.00138 0.00138 -2.24593 D46 -0.00158 0.00000 0.00000 0.00077 0.00077 -0.00081 D47 2.71255 0.00005 0.00000 0.00134 0.00134 2.71389 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.004223 0.001800 NO RMS Displacement 0.001274 0.001200 NO Predicted change in Energy=-1.984337D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313915 -1.918962 -0.011181 2 1 0 0.619351 -1.548366 0.962389 3 1 0 0.429642 -2.989301 -0.118510 4 6 0 -0.559108 -1.215157 -0.815084 5 1 0 -1.136995 -1.733000 -1.580097 6 6 0 -0.560225 0.196012 -0.815287 7 1 0 -1.138875 0.712708 -1.580504 8 6 0 0.311487 0.901494 -0.011457 9 1 0 0.617586 0.531688 0.962185 10 1 0 0.425646 1.971952 -0.119255 11 6 0 2.156201 0.183462 -0.755522 12 1 0 2.674471 0.739513 0.015617 13 1 0 2.002111 0.736143 -1.674429 14 6 0 2.157083 -1.198310 -0.756186 15 1 0 2.002943 -1.750247 -1.675546 16 1 0 2.676974 -1.754488 0.013773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085574 0.000000 3 H 1.081914 1.811249 0.000000 4 C 1.379772 2.158519 2.147191 0.000000 5 H 2.145045 3.095654 2.483724 1.089660 0.000000 6 C 2.425659 2.755791 3.407573 1.411170 2.153761 7 H 3.391027 3.830159 4.278147 2.153755 2.445708 8 C 2.820457 2.654236 3.894060 2.425688 3.391060 9 H 2.654307 2.080055 3.687898 2.755860 3.830217 10 H 3.894018 3.687833 4.961255 3.407577 4.278151 11 C 2.892792 2.883115 3.667862 3.054928 3.898447 12 H 3.555338 3.217807 4.354457 3.868699 4.815277 13 H 3.558929 3.752840 4.332721 3.332549 3.994940 14 C 2.114625 2.332521 2.568722 2.716882 3.437394 15 H 2.377266 2.985596 2.536710 2.755145 3.141436 16 H 2.368907 2.275119 2.567637 3.383801 4.133671 6 7 8 9 10 6 C 0.000000 7 H 1.089664 0.000000 8 C 1.379757 2.145017 0.000000 9 H 2.158547 3.095673 1.085556 0.000000 10 H 2.147176 2.483681 1.081912 1.811274 0.000000 11 C 2.717112 3.437764 2.114750 2.332191 2.568726 12 H 3.383644 4.133996 2.368683 2.273754 2.567939 13 H 2.755980 3.142477 2.377188 2.985036 2.535947 14 C 3.054733 3.898055 2.893099 2.883703 3.667986 15 H 3.331336 3.993269 3.558362 3.752875 4.331821 16 H 3.869269 4.815545 3.556741 3.219809 4.355747 11 12 13 14 15 11 C 0.000000 12 H 1.082798 0.000000 13 H 1.083323 1.818883 0.000000 14 C 1.381773 2.149076 2.146927 0.000000 15 H 2.146896 3.083810 2.486390 1.083336 0.000000 16 H 2.149109 2.494003 3.083619 1.082800 1.818828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.379139 -1.410209 0.509870 2 1 0 -0.063329 -1.039754 1.480177 3 1 0 -0.265135 -2.480615 0.401374 4 6 0 -1.260136 -0.705944 -0.284880 5 1 0 -1.846281 -1.223488 -1.043787 6 6 0 -1.260472 0.705226 -0.285121 7 1 0 -1.846810 1.222220 -1.044260 8 6 0 -0.380007 1.410248 0.509520 9 1 0 -0.063944 1.040301 1.479920 10 1 0 -0.266390 2.480639 0.400496 11 6 0 1.456422 0.691172 -0.253779 12 1 0 1.983040 1.246958 0.511876 13 1 0 1.293033 1.243911 -1.171042 14 6 0 1.456532 -0.690601 -0.254403 15 1 0 1.292476 -1.242478 -1.172082 16 1 0 1.984142 -1.247045 0.510093 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992916 3.8662132 2.4556546 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 144.0481471272 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000030 -0.000046 0.000755 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860277514 A.U. after 13 cycles NFock= 12 Conv=0.28D-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 -0.000045058 0.000008702 -0.000000323 2 1 -0.000013421 -0.000007647 0.000005002 3 1 -0.000007383 -0.000001243 -0.000004379 4 6 0.000030836 0.000015160 0.000014795 5 1 -0.000001772 -0.000002745 0.000004488 6 6 0.000018795 -0.000011227 0.000017906 7 1 -0.000002460 0.000001981 0.000004069 8 6 -0.000033374 -0.000012738 -0.000017496 9 1 -0.000030305 0.000007897 0.000017735 10 1 -0.000015774 0.000003446 0.000003628 11 6 0.000013965 -0.000061445 -0.000002456 12 1 0.000044550 -0.000003725 -0.000026214 13 1 0.000002918 -0.000002559 0.000002985 14 6 0.000009432 0.000058530 -0.000011309 15 1 0.000024116 0.000003787 -0.000002752 16 1 0.000004935 0.000003827 -0.000005678 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061445 RMS 0.000019820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052694 RMS 0.000010218 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 --- -0.08131 0.00113 0.00829 0.00893 0.01038 Eigenvalues --- 0.01317 0.01411 0.01574 0.01685 0.01878 Eigenvalues --- 0.02114 0.02428 0.02649 0.02899 0.03339 Eigenvalues --- 0.03462 0.04122 0.04286 0.04713 0.05451 Eigenvalues --- 0.05849 0.06224 0.06606 0.08051 0.09158 Eigenvalues --- 0.10746 0.10967 0.12151 0.21758 0.22630 Eigenvalues --- 0.25010 0.26081 0.26443 0.27070 0.27231 Eigenvalues --- 0.27313 0.27690 0.27913 0.39679 0.60232 Eigenvalues --- 0.61661 0.67975 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54244 -0.50474 0.22196 0.20620 -0.19462 A17 D20 D42 D47 R7 1 -0.17982 -0.17968 0.15875 -0.14990 -0.14269 RFO step: Lambda0=1.555189155D-08 Lambda=-1.69340576D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00068441 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05144 -0.00001 0.00000 -0.00003 -0.00003 2.05141 R2 2.04452 0.00000 0.00000 0.00002 0.00002 2.04454 R3 2.60739 -0.00003 0.00000 0.00004 0.00004 2.60743 R4 3.99606 0.00003 0.00000 0.00004 0.00004 3.99611 R5 4.40783 0.00002 0.00000 0.00030 0.00030 4.40813 R6 2.05916 0.00000 0.00000 0.00002 0.00002 2.05918 R7 2.66672 -0.00003 0.00000 -0.00016 -0.00016 2.66657 R8 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.60736 -0.00003 0.00000 0.00003 0.00003 2.60739 R10 2.05140 0.00000 0.00000 -0.00002 -0.00002 2.05139 R11 2.04452 0.00000 0.00000 0.00001 0.00001 2.04453 R12 3.99630 0.00003 0.00000 0.00015 0.00015 3.99645 R13 4.40720 0.00001 0.00000 0.00040 0.00040 4.40760 R14 4.29677 0.00003 0.00000 0.00200 0.00200 4.29877 R15 2.04619 0.00000 0.00000 -0.00002 -0.00002 2.04618 R16 2.04718 0.00000 0.00000 0.00000 0.00000 2.04719 R17 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R18 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R19 2.04620 0.00000 0.00000 -0.00001 -0.00001 2.04619 A1 1.97861 0.00000 0.00000 0.00002 0.00002 1.97863 A2 2.12517 0.00000 0.00000 0.00002 0.00002 2.12519 A3 2.11123 0.00000 0.00000 -0.00012 -0.00012 2.11111 A4 1.78131 0.00000 0.00000 0.00000 0.00000 1.78131 A5 1.74406 0.00000 0.00000 0.00006 0.00006 1.74412 A6 2.09693 -0.00001 0.00000 -0.00010 -0.00010 2.09683 A7 2.10676 0.00001 0.00000 0.00011 0.00011 2.10687 A8 2.06543 0.00000 0.00000 0.00000 0.00000 2.06544 A9 2.06542 0.00000 0.00000 0.00005 0.00005 2.06547 A10 2.10682 0.00000 0.00000 0.00000 0.00000 2.10683 A11 2.09690 0.00000 0.00000 -0.00005 -0.00005 2.09686 A12 2.12527 0.00000 0.00000 0.00001 0.00001 2.12527 A13 2.11123 0.00000 0.00000 -0.00005 -0.00005 2.11118 A14 1.74419 0.00000 0.00000 -0.00020 -0.00020 1.74399 A15 1.97868 0.00000 0.00000 -0.00008 -0.00008 1.97860 A16 1.78119 0.00001 0.00000 0.00040 0.00040 1.78159 A17 1.42079 0.00001 0.00000 -0.00056 -0.00056 1.42023 A18 1.56338 0.00001 0.00000 0.00030 0.00030 1.56368 A19 1.57194 0.00000 0.00000 0.00014 0.00014 1.57208 A20 1.91799 0.00000 0.00000 -0.00010 -0.00010 1.91789 A21 2.04286 0.00000 0.00000 0.00023 0.00023 2.04309 A22 1.72145 0.00000 0.00000 -0.00054 -0.00055 1.72091 A23 1.99345 0.00000 0.00000 -0.00011 -0.00011 1.99334 A24 2.11013 0.00000 0.00000 0.00006 0.00006 2.11020 A25 2.10581 0.00000 0.00000 -0.00009 -0.00009 2.10572 A26 1.91779 0.00000 0.00000 0.00012 0.00012 1.91790 A27 1.57214 0.00001 0.00000 -0.00024 -0.00024 1.57189 A28 1.56373 0.00000 0.00000 0.00042 0.00042 1.56415 A29 1.72066 0.00000 0.00000 0.00066 0.00066 1.72132 A30 2.04317 0.00000 0.00000 -0.00042 -0.00042 2.04276 A31 1.28234 0.00000 0.00000 -0.00005 -0.00005 1.28230 A32 2.10574 -0.00001 0.00000 -0.00002 -0.00002 2.10572 A33 2.11019 0.00000 0.00000 -0.00008 -0.00008 2.11010 A34 1.99333 0.00000 0.00000 -0.00002 -0.00002 1.99331 D1 -2.73992 0.00000 0.00000 0.00022 0.00022 -2.73970 D2 0.58400 0.00000 0.00000 0.00013 0.00013 0.58413 D3 -0.01239 0.00000 0.00000 0.00001 0.00001 -0.01238 D4 -2.97166 0.00000 0.00000 -0.00008 -0.00008 -2.97174 D5 1.91856 0.00001 0.00000 0.00000 0.00000 1.91855 D6 -1.04072 0.00000 0.00000 -0.00009 -0.00009 -1.04081 D7 3.08873 -0.00001 0.00000 -0.00134 -0.00134 3.08739 D8 0.94441 0.00000 0.00000 -0.00124 -0.00124 0.94317 D9 -1.04892 0.00000 0.00000 -0.00123 -0.00123 -1.05014 D10 0.90957 0.00000 0.00000 -0.00123 -0.00123 0.90834 D11 -1.23474 0.00000 0.00000 -0.00113 -0.00113 -1.23587 D12 3.05511 0.00000 0.00000 -0.00112 -0.00112 3.05399 D13 2.96241 0.00000 0.00000 0.00052 0.00052 2.96293 D14 -0.00019 0.00000 0.00000 0.00050 0.00050 0.00031 D15 -0.00008 0.00000 0.00000 0.00044 0.00044 0.00036 D16 -2.96269 0.00000 0.00000 0.00042 0.00042 -2.96226 D17 -0.58373 0.00000 0.00000 -0.00012 -0.00012 -0.58385 D18 2.97144 0.00001 0.00000 0.00027 0.00027 2.97171 D19 1.04056 0.00000 0.00000 -0.00007 -0.00007 1.04049 D20 2.74007 0.00000 0.00000 -0.00014 -0.00014 2.73993 D21 0.01205 0.00000 0.00000 0.00024 0.00024 0.01229 D22 -1.91883 -0.00001 0.00000 -0.00009 -0.00009 -1.91892 D23 2.14189 0.00000 0.00000 0.00011 0.00011 2.14200 D24 -1.38453 -0.00001 0.00000 -0.00025 -0.00025 -1.38478 D25 -3.05344 0.00000 0.00000 -0.00135 -0.00135 -3.05479 D26 1.23629 0.00000 0.00000 -0.00124 -0.00124 1.23506 D27 -0.90806 0.00001 0.00000 -0.00117 -0.00117 -0.90923 D28 1.05058 0.00000 0.00000 -0.00136 -0.00136 1.04922 D29 -0.94287 0.00000 0.00000 -0.00125 -0.00125 -0.94411 D30 -3.08722 0.00001 0.00000 -0.00118 -0.00118 -3.08840 D31 2.15367 0.00001 0.00000 -0.00114 -0.00114 2.15254 D32 -0.00088 0.00000 0.00000 0.00143 0.00143 0.00055 D33 -0.45754 0.00000 0.00000 0.00118 0.00119 -0.45635 D34 1.78758 0.00001 0.00000 0.00119 0.00119 1.78877 D35 -1.78090 0.00000 0.00000 0.00086 0.00086 -1.78004 D36 0.45617 0.00000 0.00000 0.00114 0.00114 0.45731 D37 -0.00049 0.00000 0.00000 0.00089 0.00089 0.00040 D38 2.24463 0.00001 0.00000 0.00090 0.00090 2.24552 D39 -1.32385 -0.00001 0.00000 0.00056 0.00056 -1.32329 D40 1.77882 0.00001 0.00000 0.00178 0.00178 1.78060 D41 1.32216 0.00001 0.00000 0.00153 0.00153 1.32369 D42 -2.71591 0.00002 0.00000 0.00154 0.00154 -2.71437 D43 -0.00120 0.00000 0.00000 0.00120 0.00120 0.00000 D44 -1.78927 0.00000 0.00000 0.00137 0.00137 -1.78790 D45 -2.24593 0.00000 0.00000 0.00113 0.00113 -2.24480 D46 -0.00081 0.00001 0.00000 0.00113 0.00113 0.00032 D47 2.71389 0.00000 0.00000 0.00080 0.00080 2.71469 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002787 0.001800 NO RMS Displacement 0.000684 0.001200 YES Predicted change in Energy=-7.689481D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313759 -1.919076 -0.011441 2 1 0 0.618806 -1.548969 0.962418 3 1 0 0.429369 -2.989391 -0.119225 4 6 0 -0.559014 -1.214918 -0.815343 5 1 0 -1.136684 -1.732551 -1.580676 6 6 0 -0.560232 0.196168 -0.815067 7 1 0 -1.139058 0.713129 -1.579980 8 6 0 0.311581 0.901451 -0.011149 9 1 0 0.617801 0.531402 0.962354 10 1 0 0.425421 1.971994 -0.118484 11 6 0 2.156072 0.183433 -0.756000 12 1 0 2.674996 0.740238 0.014142 13 1 0 2.001268 0.735296 -1.675281 14 6 0 2.157258 -1.198340 -0.755613 15 1 0 2.003696 -1.750988 -1.674639 16 1 0 2.677167 -1.753739 0.014888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081923 1.811257 0.000000 4 C 1.379794 2.158538 2.147146 0.000000 5 H 2.145012 3.095606 2.483548 1.089670 0.000000 6 C 2.425682 2.755919 3.407535 1.411087 2.153697 7 H 3.391091 3.830269 4.278133 2.153715 2.445682 8 C 2.820528 2.654577 3.894124 2.425630 3.390996 9 H 2.654347 2.080371 3.687994 2.755855 3.830235 10 H 3.894144 3.688215 4.961387 3.407512 4.278064 11 C 2.892927 2.883984 3.667942 3.054603 3.897861 12 H 3.556409 3.219878 4.355544 3.869045 4.815292 13 H 3.558334 3.753202 4.331913 3.331347 3.993239 14 C 2.114649 2.332682 2.568745 2.716980 3.437465 15 H 2.377050 2.985431 2.536033 2.755585 3.141840 16 H 2.369331 2.275213 2.568544 3.384152 4.134215 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379770 2.145005 0.000000 9 H 2.158557 3.095648 1.085548 0.000000 10 H 2.147161 2.483607 1.081917 1.811222 0.000000 11 C 2.716976 3.437644 2.114828 2.332401 2.569149 12 H 3.383830 4.133881 2.369042 2.274812 2.568151 13 H 2.755342 3.141850 2.377391 2.985409 2.536993 14 C 3.054987 3.898589 2.893074 2.883287 3.668272 15 H 3.332268 3.994714 3.558916 3.752830 4.332801 16 H 3.869330 4.815871 3.556221 3.218781 4.355369 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.083326 1.818814 0.000000 14 C 1.381774 2.149108 2.146875 0.000000 15 H 2.146881 3.083639 2.486285 1.083332 0.000000 16 H 2.149057 2.493978 3.083635 1.082795 1.818810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378052 -1.410662 0.509648 2 1 0 -0.062965 -1.040380 1.480238 3 1 0 -0.263216 -2.480946 0.400736 4 6 0 -1.259421 -0.706856 -0.285135 5 1 0 -1.844886 -1.224740 -1.044350 6 6 0 -1.261111 0.704229 -0.284945 7 1 0 -1.848077 1.220940 -1.043801 8 6 0 -0.381178 1.409864 0.509764 9 1 0 -0.064671 1.039990 1.480037 10 1 0 -0.268827 2.480438 0.401169 11 6 0 1.455666 0.692412 -0.254282 12 1 0 1.982427 1.249448 0.510354 13 1 0 1.291073 1.244154 -1.171933 14 6 0 1.457322 -0.689362 -0.253810 15 1 0 1.294346 -1.242128 -1.171141 16 1 0 1.985446 -1.244528 0.511252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991946 3.8661348 2.4556066 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 144.0470860608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000002 0.000011 -0.000433 Ang= -0.05 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) = 0.112860207512 A.U. after 10 cycles NFock= 9 Conv=0.97D-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 -0.000029979 0.000013729 -0.000014169 2 1 -0.000004819 -0.000000674 0.000002998 3 1 0.000000566 0.000001318 -0.000000390 4 6 0.000022238 -0.000045315 0.000017478 5 1 -0.000004568 -0.000002122 0.000004278 6 6 0.000021738 0.000035792 0.000012315 7 1 -0.000000022 0.000001371 0.000000537 8 6 -0.000021979 -0.000011367 -0.000005433 9 1 -0.000019215 0.000003170 0.000015032 10 1 0.000001795 -0.000002529 -0.000006642 11 6 0.000003328 -0.000031533 -0.000005936 12 1 0.000012790 -0.000002694 -0.000006379 13 1 0.000007430 0.000002568 0.000000185 14 6 0.000001435 0.000040093 -0.000010352 15 1 0.000008077 -0.000000066 -0.000000877 16 1 0.000001185 -0.000001744 -0.000002644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045315 RMS 0.000014816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036527 RMS 0.000006630 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 --- -0.08232 0.00169 0.00825 0.00904 0.01043 Eigenvalues --- 0.01321 0.01391 0.01591 0.01683 0.01858 Eigenvalues --- 0.02115 0.02431 0.02648 0.02913 0.03357 Eigenvalues --- 0.03482 0.04132 0.04288 0.04697 0.05449 Eigenvalues --- 0.05848 0.06214 0.06592 0.08044 0.09117 Eigenvalues --- 0.10752 0.10966 0.12149 0.21757 0.22630 Eigenvalues --- 0.25009 0.26081 0.26445 0.27070 0.27231 Eigenvalues --- 0.27315 0.27690 0.27913 0.39817 0.60231 Eigenvalues --- 0.61665 0.68006 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.54407 -0.50835 0.21943 0.20280 -0.19370 A17 D20 D47 D42 R7 1 -0.17970 -0.17810 -0.15324 0.15068 -0.14142 RFO step: Lambda0=4.683389787D-09 Lambda=-3.26433031D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013196 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 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60743 -0.00004 0.00000 -0.00003 -0.00003 2.60740 R4 3.99611 0.00001 0.00000 0.00008 0.00008 3.99619 R5 4.40813 0.00001 0.00000 0.00006 0.00006 4.40819 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.66657 0.00003 0.00000 0.00004 0.00004 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 -0.00003 0.00000 0.00000 0.00000 2.60739 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05140 R11 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R12 3.99645 0.00000 0.00000 -0.00013 -0.00013 3.99631 R13 4.40760 0.00001 0.00000 0.00042 0.00042 4.40802 R14 4.29877 0.00001 0.00000 0.00052 0.00052 4.29930 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04618 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R17 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A2 2.12519 0.00000 0.00000 -0.00002 -0.00002 2.12518 A3 2.11111 0.00000 0.00000 0.00002 0.00002 2.11113 A4 1.78131 0.00000 0.00000 0.00004 0.00004 1.78135 A5 1.74412 0.00000 0.00000 -0.00004 -0.00004 1.74409 A6 2.09683 0.00000 0.00000 0.00003 0.00003 2.09686 A7 2.10687 0.00000 0.00000 -0.00004 -0.00004 2.10683 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12527 0.00000 0.00000 -0.00003 -0.00003 2.12525 A13 2.11118 0.00000 0.00000 -0.00001 -0.00001 2.11117 A14 1.74399 0.00000 0.00000 -0.00002 -0.00002 1.74397 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97861 A16 1.78159 0.00000 0.00000 -0.00021 -0.00021 1.78138 A17 1.42023 0.00000 0.00000 -0.00020 -0.00020 1.42002 A18 1.56368 0.00000 0.00000 0.00010 0.00010 1.56379 A19 1.57208 0.00000 0.00000 0.00002 0.00002 1.57210 A20 1.91789 0.00000 0.00000 -0.00002 -0.00002 1.91787 A21 2.04309 0.00000 0.00000 -0.00003 -0.00003 2.04306 A22 1.72091 0.00000 0.00000 0.00005 0.00005 1.72096 A23 1.99334 0.00000 0.00000 -0.00002 -0.00002 1.99331 A24 2.11020 0.00000 0.00000 -0.00003 -0.00003 2.11016 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91790 0.00000 0.00000 0.00002 0.00002 1.91792 A27 1.57189 0.00000 0.00000 0.00013 0.00013 1.57202 A28 1.56415 0.00000 0.00000 -0.00015 -0.00015 1.56400 A29 1.72132 0.00000 0.00000 -0.00006 -0.00006 1.72126 A30 2.04276 0.00000 0.00000 0.00013 0.00013 2.04289 A31 1.28230 0.00000 0.00000 -0.00008 -0.00008 1.28222 A32 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A33 2.11010 0.00000 0.00000 0.00002 0.00002 2.11012 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99329 D1 -2.73970 0.00000 0.00000 0.00012 0.00012 -2.73957 D2 0.58413 0.00000 0.00000 0.00009 0.00009 0.58422 D3 -0.01238 0.00000 0.00000 0.00012 0.00012 -0.01226 D4 -2.97174 0.00000 0.00000 0.00008 0.00008 -2.97166 D5 1.91855 0.00000 0.00000 0.00015 0.00015 1.91871 D6 -1.04081 0.00000 0.00000 0.00012 0.00012 -1.04069 D7 3.08739 0.00000 0.00000 0.00018 0.00018 3.08757 D8 0.94317 0.00000 0.00000 0.00011 0.00011 0.94329 D9 -1.05014 0.00000 0.00000 0.00014 0.00014 -1.05000 D10 0.90834 0.00000 0.00000 0.00016 0.00016 0.90850 D11 -1.23587 0.00000 0.00000 0.00009 0.00009 -1.23578 D12 3.05399 0.00000 0.00000 0.00012 0.00012 3.05412 D13 2.96293 0.00000 0.00000 -0.00022 -0.00022 2.96271 D14 0.00031 0.00000 0.00000 -0.00022 -0.00022 0.00008 D15 0.00036 0.00000 0.00000 -0.00025 -0.00025 0.00010 D16 -2.96226 0.00000 0.00000 -0.00026 -0.00026 -2.96252 D17 -0.58385 0.00000 0.00000 -0.00014 -0.00014 -0.58399 D18 2.97171 0.00000 0.00000 -0.00009 -0.00009 2.97161 D19 1.04049 0.00000 0.00000 0.00018 0.00018 1.04067 D20 2.73993 0.00000 0.00000 -0.00014 -0.00014 2.73978 D21 0.01229 0.00000 0.00000 -0.00009 -0.00009 0.01220 D22 -1.91892 0.00000 0.00000 0.00018 0.00018 -1.91874 D23 2.14200 0.00000 0.00000 0.00009 0.00009 2.14209 D24 -1.38478 0.00000 0.00000 0.00003 0.00003 -1.38475 D25 -3.05479 0.00000 0.00000 0.00009 0.00009 -3.05470 D26 1.23506 0.00000 0.00000 0.00012 0.00012 1.23517 D27 -0.90923 0.00000 0.00000 0.00010 0.00010 -0.90914 D28 1.04922 0.00000 0.00000 0.00019 0.00019 1.04941 D29 -0.94411 0.00000 0.00000 0.00021 0.00021 -0.94390 D30 -3.08840 0.00000 0.00000 0.00019 0.00019 -3.08821 D31 2.15254 0.00000 0.00000 0.00016 0.00016 2.15270 D32 0.00055 0.00000 0.00000 -0.00017 -0.00017 0.00038 D33 -0.45635 0.00000 0.00000 -0.00013 -0.00013 -0.45648 D34 1.78877 0.00000 0.00000 0.00001 0.00001 1.78878 D35 -1.78004 0.00000 0.00000 0.00000 0.00000 -1.78005 D36 0.45731 0.00000 0.00000 -0.00018 -0.00018 0.45712 D37 0.00040 0.00000 0.00000 -0.00014 -0.00014 0.00026 D38 2.24552 0.00000 0.00000 0.00000 0.00000 2.24552 D39 -1.32329 0.00000 0.00000 -0.00001 -0.00001 -1.32330 D40 1.78060 0.00000 0.00000 -0.00007 -0.00007 1.78053 D41 1.32369 0.00000 0.00000 -0.00003 -0.00003 1.32367 D42 -2.71437 0.00000 0.00000 0.00011 0.00011 -2.71426 D43 0.00000 0.00000 0.00000 0.00010 0.00010 0.00010 D44 -1.78790 0.00000 0.00000 -0.00019 -0.00019 -1.78809 D45 -2.24480 0.00000 0.00000 -0.00015 -0.00015 -2.24495 D46 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D47 2.71469 0.00000 0.00000 -0.00002 -0.00002 2.71467 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000469 0.001800 YES RMS Displacement 0.000132 0.001200 YES Predicted change in Energy=-1.397997D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7646 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9579 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0614 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9309 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1397 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7149 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3409 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7123 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1411 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7692 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9618 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9231 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3652 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0775 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3731 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5925 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0737 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.887 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0603 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6008 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2098 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9053 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6489 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8878 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0628 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6189 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6241 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0414 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4703 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.649 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2085 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9731 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4679 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7095 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2684 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9251 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6339 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8942 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0398 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1688 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0439 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.8104 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.981 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7633 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0176 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0204 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7253 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4519 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2662 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6157 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9863 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7044 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9461 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7277 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.342 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0265 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7636 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.0951 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1162 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0937 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9525 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3314 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0315 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1471 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4889 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9891 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.2017 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0231 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.659 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8189 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0207 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8421 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5219 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.439 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6176 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0183 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313759 -1.919076 -0.011441 2 1 0 0.618806 -1.548969 0.962418 3 1 0 0.429369 -2.989391 -0.119225 4 6 0 -0.559014 -1.214918 -0.815343 5 1 0 -1.136684 -1.732551 -1.580676 6 6 0 -0.560232 0.196168 -0.815067 7 1 0 -1.139058 0.713129 -1.579980 8 6 0 0.311581 0.901451 -0.011149 9 1 0 0.617801 0.531402 0.962354 10 1 0 0.425421 1.971994 -0.118484 11 6 0 2.156072 0.183433 -0.756000 12 1 0 2.674996 0.740238 0.014142 13 1 0 2.001268 0.735296 -1.675281 14 6 0 2.157258 -1.198340 -0.755613 15 1 0 2.003696 -1.750988 -1.674639 16 1 0 2.677167 -1.753739 0.014888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081923 1.811257 0.000000 4 C 1.379794 2.158538 2.147146 0.000000 5 H 2.145012 3.095606 2.483548 1.089670 0.000000 6 C 2.425682 2.755919 3.407535 1.411087 2.153697 7 H 3.391091 3.830269 4.278133 2.153715 2.445682 8 C 2.820528 2.654577 3.894124 2.425630 3.390996 9 H 2.654347 2.080371 3.687994 2.755855 3.830235 10 H 3.894144 3.688215 4.961387 3.407512 4.278064 11 C 2.892927 2.883984 3.667942 3.054603 3.897861 12 H 3.556409 3.219878 4.355544 3.869045 4.815292 13 H 3.558334 3.753202 4.331913 3.331347 3.993239 14 C 2.114649 2.332682 2.568745 2.716980 3.437465 15 H 2.377050 2.985431 2.536033 2.755585 3.141840 16 H 2.369331 2.275213 2.568544 3.384152 4.134215 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379770 2.145005 0.000000 9 H 2.158557 3.095648 1.085548 0.000000 10 H 2.147161 2.483607 1.081917 1.811222 0.000000 11 C 2.716976 3.437644 2.114828 2.332401 2.569149 12 H 3.383830 4.133881 2.369042 2.274812 2.568151 13 H 2.755342 3.141850 2.377391 2.985409 2.536993 14 C 3.054987 3.898589 2.893074 2.883287 3.668272 15 H 3.332268 3.994714 3.558916 3.752830 4.332801 16 H 3.869330 4.815871 3.556221 3.218781 4.355369 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.083326 1.818814 0.000000 14 C 1.381774 2.149108 2.146875 0.000000 15 H 2.146881 3.083639 2.486285 1.083332 0.000000 16 H 2.149057 2.493978 3.083635 1.082795 1.818810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378052 -1.410662 0.509648 2 1 0 -0.062965 -1.040380 1.480238 3 1 0 -0.263216 -2.480946 0.400736 4 6 0 -1.259421 -0.706856 -0.285135 5 1 0 -1.844886 -1.224740 -1.044350 6 6 0 -1.261111 0.704229 -0.284945 7 1 0 -1.848077 1.220940 -1.043801 8 6 0 -0.381178 1.409864 0.509764 9 1 0 -0.064671 1.039990 1.480037 10 1 0 -0.268827 2.480438 0.401169 11 6 0 1.455666 0.692412 -0.254282 12 1 0 1.982427 1.249448 0.510354 13 1 0 1.291073 1.244154 -1.171933 14 6 0 1.457322 -0.689362 -0.253810 15 1 0 1.294346 -1.242128 -1.171141 16 1 0 1.985446 -1.244528 0.511252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991946 3.8661348 2.4556066 ********************************************************************** 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 -0.44024 -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 0.34935 -0.08920 0.47062 0.36866 -0.04136 2 1PX -0.04156 0.11788 -0.05603 0.05857 0.16481 3 1PY 0.09841 -0.03970 -0.01118 -0.08488 -0.02291 4 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05070 5 2 H 1S 0.16153 -0.00770 0.17526 0.23628 0.03396 6 3 H 1S 0.12145 -0.01624 0.22682 0.21650 0.00734 7 4 C 1S 0.42076 -0.30399 0.28789 -0.26961 -0.18319 8 1PX 0.08909 0.01595 0.08334 0.15012 0.01585 9 1PY 0.06862 -0.06948 -0.20456 -0.20377 0.12119 10 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 11 5 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11909 12 6 C 1S 0.42077 -0.30412 -0.28777 -0.26958 0.18325 13 1PX 0.08927 0.01575 -0.08289 0.14967 -0.01620 14 1PY -0.06842 0.06943 -0.20475 0.20411 0.12114 15 1PZ 0.05897 -0.01161 -0.06469 0.17738 0.00870 16 7 H 1S 0.13872 -0.12367 -0.13516 -0.18303 0.11916 17 8 C 1S 0.34936 -0.08939 -0.47055 0.36871 0.04132 18 1PX -0.04135 0.11781 0.05601 0.05840 -0.16479 19 1PY -0.09851 0.03995 -0.01106 0.08499 -0.02323 20 1PZ -0.05784 0.03550 0.05754 0.12102 -0.05070 21 9 H 1S 0.16156 -0.00773 -0.17523 0.23630 -0.03404 22 10 H 1S 0.12144 -0.01633 -0.22679 0.21654 -0.00734 23 11 C 1S 0.27705 0.50614 -0.11946 -0.12810 -0.40898 24 1PX -0.04586 0.04500 0.03290 -0.05747 -0.03657 25 1PY -0.06290 -0.14397 -0.08511 0.08308 -0.27847 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00326 27 12 H 1S 0.11322 0.21066 -0.07940 -0.01906 -0.28970 28 13 H 1S 0.11893 0.19660 -0.08210 -0.05948 -0.27193 29 14 C 1S 0.27704 0.50619 0.11927 -0.12802 0.40900 30 1PX -0.04601 0.04465 -0.03275 -0.05730 0.03729 31 1PY 0.06281 0.14404 -0.08524 -0.08324 -0.27837 32 1PZ 0.01254 -0.00514 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08206 -0.05940 0.27195 34 16 H 1S 0.11321 0.21070 0.07928 -0.01904 0.28970 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 -0.23982 0.06009 -0.00917 -0.00426 -0.02883 2 1PX -0.14998 -0.01513 0.08319 0.24100 -0.00974 3 1PY 0.11904 -0.34622 -0.09867 -0.04794 0.04867 4 1PZ -0.25301 -0.15543 0.15887 0.30675 -0.14796 5 2 H 1S -0.24392 -0.14809 0.10468 0.23680 -0.10544 6 3 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03364 7 4 C 1S 0.28061 0.00138 0.02503 -0.01990 0.01974 8 1PX -0.07024 -0.12987 -0.20769 -0.18678 0.14009 9 1PY -0.16666 -0.29738 0.03777 0.28591 0.05538 10 1PZ -0.11746 -0.23168 -0.13230 -0.16014 0.07067 11 5 H 1S 0.25961 0.24392 0.13828 0.04722 -0.10209 12 6 C 1S -0.28057 0.00135 0.02507 -0.01990 0.01981 13 1PX 0.07068 -0.13059 -0.20766 -0.18610 0.14051 14 1PY -0.16659 0.29711 -0.03820 -0.28631 -0.05509 15 1PZ 0.11734 -0.23155 -0.13239 -0.16015 0.07096 16 7 H 1S -0.25959 0.24388 0.13839 0.04720 -0.10235 17 8 C 1S 0.23979 0.06014 -0.00929 -0.00421 -0.02874 18 1PX 0.14984 -0.01596 0.08308 0.24099 -0.00981 19 1PY 0.11931 0.34623 0.09886 0.04836 -0.04941 20 1PZ 0.25300 -0.15529 0.15873 0.30673 -0.14784 21 9 H 1S 0.24391 -0.14805 0.10457 0.23686 -0.10518 22 10 H 1S 0.18743 0.26314 0.05774 0.03526 -0.03417 23 11 C 1S -0.14384 0.01039 -0.00304 -0.02077 -0.02206 24 1PX -0.03168 0.00548 0.20017 -0.11016 0.11500 25 1PY -0.09373 0.09566 0.04507 0.19064 0.56153 26 1PZ 0.04983 -0.13632 0.42613 -0.22204 0.02978 27 12 H 1S -0.07764 -0.02116 0.28216 -0.07454 0.25525 28 13 H 1S -0.12482 0.11914 -0.24207 0.19873 0.17001 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03198 0.00569 0.20023 -0.10968 0.11637 31 1PY -0.09363 -0.09571 -0.04428 -0.19107 -0.56123 32 1PZ -0.04961 -0.13632 0.42618 -0.22195 0.03008 33 15 H 1S 0.12470 0.11916 -0.24208 0.19875 0.17009 34 16 H 1S 0.07770 -0.02125 0.28215 -0.07457 0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.05073 0.00700 -0.05268 -0.00572 -0.01051 2 1PX -0.08813 0.31310 0.11337 0.07367 0.10605 3 1PY 0.48462 -0.04567 0.01160 0.33001 0.05724 4 1PZ 0.11760 -0.22587 0.29500 0.03725 0.23683 5 2 H 1S 0.18663 -0.09090 0.20060 0.15838 0.18465 6 3 H 1S -0.34738 0.08465 -0.05394 -0.26970 -0.06275 7 4 C 1S 0.06370 -0.02300 0.06559 -0.04697 0.02028 8 1PX 0.14278 0.28424 -0.25144 0.04286 -0.14713 9 1PY 0.00421 0.18499 -0.02602 -0.38708 0.00505 10 1PZ 0.20151 -0.27640 -0.20641 -0.19825 -0.13777 11 5 H 1S -0.12703 -0.05409 0.27272 0.22235 0.16207 12 6 C 1S -0.06364 -0.02320 -0.06557 -0.04693 -0.02032 13 1PX -0.14284 0.28515 0.25085 0.04160 0.14729 14 1PY 0.00390 -0.18428 -0.02479 0.38724 0.00571 15 1PZ -0.20113 -0.27614 0.20691 -0.19841 0.13744 16 7 H 1S 0.12687 -0.05470 -0.27246 0.22266 -0.16186 17 8 C 1S -0.05077 0.00703 0.05269 -0.00577 0.01050 18 1PX 0.08672 0.31262 -0.11435 0.07461 -0.10613 19 1PY 0.48479 0.04686 0.01121 -0.32983 0.05666 20 1PZ -0.11757 -0.22685 -0.29426 0.03750 -0.23675 21 9 H 1S -0.18674 -0.09156 -0.20024 0.15866 -0.18446 22 10 H 1S 0.34730 0.08504 0.05363 -0.26973 0.06243 23 11 C 1S -0.02233 -0.01008 0.00113 -0.00361 0.00035 24 1PX -0.00007 -0.30334 -0.11881 -0.16850 0.15852 25 1PY -0.00308 -0.03450 0.00166 0.10842 0.00130 26 1PZ -0.04561 0.18920 -0.27015 0.04905 0.37570 27 12 H 1S -0.03478 -0.02529 -0.20545 0.00872 0.28235 28 13 H 1S 0.02472 -0.09139 0.19999 0.03143 -0.27938 29 14 C 1S 0.02234 -0.01004 -0.00108 -0.00357 -0.00035 30 1PX 0.00045 -0.30317 0.11954 -0.16813 -0.15856 31 1PY -0.00395 0.03390 0.00203 -0.10881 0.00066 32 1PZ 0.04537 0.18996 0.26966 0.04938 -0.37570 33 15 H 1S -0.02429 -0.09201 -0.19973 0.03123 0.27936 34 16 H 1S 0.03515 -0.02470 0.20552 0.00894 -0.28237 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 -0.05722 0.04488 0.08127 0.01827 -0.04928 2 1PX -0.46755 0.03832 0.47967 -0.02981 -0.34790 3 1PY -0.16029 0.03937 0.14522 0.00651 -0.09863 4 1PZ 0.26468 0.04070 -0.28361 0.02130 0.17993 5 2 H 1S -0.00593 0.09708 -0.01208 0.07274 0.01731 6 3 H 1S 0.04123 -0.00898 -0.00710 0.00187 -0.02127 7 4 C 1S -0.00052 -0.00639 0.00427 -0.01678 -0.05366 8 1PX -0.20427 0.34319 -0.22915 0.34341 0.30376 9 1PY -0.03541 0.02252 -0.04765 0.00970 0.00332 10 1PZ 0.25210 -0.29827 0.20924 -0.29226 -0.29852 11 5 H 1S -0.05368 0.00698 0.03354 0.01104 0.00104 12 6 C 1S 0.00042 -0.00636 0.00424 0.01677 0.05367 13 1PX 0.20893 0.34026 -0.22867 -0.34374 -0.30363 14 1PY -0.03513 -0.02113 0.04703 0.00887 0.00251 15 1PZ -0.25617 -0.29497 0.20889 0.29274 0.29862 16 7 H 1S 0.05373 0.00634 0.03352 -0.01092 -0.00100 17 8 C 1S 0.05781 0.04407 0.08128 -0.01816 0.04920 18 1PX 0.46835 0.03217 0.47988 0.03066 0.34799 19 1PY -0.15966 -0.03716 -0.14404 0.00635 -0.09769 20 1PZ -0.26439 0.04433 -0.28387 -0.02181 -0.18003 21 9 H 1S 0.00727 0.09703 -0.01192 -0.07275 -0.01729 22 10 H 1S -0.04136 -0.00847 -0.00710 -0.00184 0.02126 23 11 C 1S -0.02609 -0.07491 -0.04540 0.07002 -0.05843 24 1PX -0.21469 0.47891 0.21459 -0.48711 0.34847 25 1PY -0.02365 -0.09929 -0.04196 0.06969 -0.05589 26 1PZ 0.10771 -0.18658 -0.09105 0.19698 -0.14648 27 12 H 1S -0.05226 -0.00977 -0.04853 -0.04308 -0.00080 28 13 H 1S -0.07581 -0.02297 -0.04269 -0.03128 0.00192 29 14 C 1S 0.02507 -0.07529 -0.04529 -0.07015 0.05848 30 1PX 0.22114 0.47576 0.21358 0.48729 -0.34844 31 1PY -0.02179 0.10064 0.04231 0.07083 -0.05667 32 1PZ -0.11022 -0.18506 -0.09063 -0.19709 0.14646 33 15 H 1S 0.07554 -0.02403 -0.04280 0.03125 -0.00193 34 16 H 1S 0.05206 -0.01041 -0.04856 0.04300 0.00082 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 0.03957 -0.14404 -0.02929 -0.01852 -0.14552 2 1PX -0.13028 0.22035 0.00111 0.00921 0.10989 3 1PY 0.22580 -0.08906 0.00180 -0.04002 -0.40387 4 1PZ -0.02704 0.31193 -0.00558 -0.01835 -0.07985 5 2 H 1S -0.07519 -0.20589 0.01969 0.03861 0.28605 6 3 H 1S 0.24692 0.04559 0.02650 -0.02840 -0.29811 7 4 C 1S 0.14338 0.07223 -0.00616 0.02410 0.24212 8 1PX -0.05786 0.29672 -0.00656 0.00118 0.07257 9 1PY 0.56917 -0.06193 -0.03708 -0.01707 -0.15064 10 1PZ -0.04729 0.29525 0.00637 0.00453 0.06977 11 5 H 1S 0.11078 0.31072 -0.01455 -0.02073 -0.16612 12 6 C 1S -0.14339 0.07208 0.00630 0.02413 0.24185 13 1PX 0.05648 0.29667 0.00669 0.00118 0.07203 14 1PY 0.56928 0.06263 -0.03695 0.01743 0.15078 15 1PZ 0.04742 0.29511 -0.00630 0.00463 0.06962 16 7 H 1S -0.11080 0.31076 0.01449 -0.02086 -0.16610 17 8 C 1S -0.03959 -0.14402 0.02914 -0.01886 -0.14535 18 1PX 0.12972 0.22020 -0.00102 0.00918 0.10870 19 1PY 0.22608 0.08947 0.00206 0.04000 0.40409 20 1PZ 0.02702 0.31179 0.00550 -0.01827 -0.07998 21 9 H 1S 0.07524 -0.20583 -0.01946 0.03871 0.28618 22 10 H 1S -0.24691 0.04555 -0.02666 -0.02810 -0.29820 23 11 C 1S -0.01090 0.00311 -0.20530 -0.02412 -0.01628 24 1PX 0.00019 -0.01144 0.06662 -0.17249 0.00053 25 1PY 0.02359 0.00179 0.62746 -0.02430 -0.01614 26 1PZ -0.00049 -0.00454 -0.02792 -0.39913 0.04775 27 12 H 1S -0.00906 0.00540 -0.16369 0.41313 -0.02799 28 13 H 1S -0.00326 -0.00747 -0.16817 -0.36496 0.06341 29 14 C 1S 0.01087 0.00309 0.20505 -0.02576 -0.01620 30 1PX -0.00025 -0.01141 -0.06961 -0.17187 0.00048 31 1PY 0.02360 -0.00194 0.62752 0.01834 0.01632 32 1PZ 0.00048 -0.00453 0.02412 -0.39946 0.04773 33 15 H 1S 0.00330 -0.00749 0.16514 -0.36645 0.06342 34 16 H 1S 0.00907 0.00534 0.16721 0.41172 -0.02797 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 0.21334 -0.16689 0.39966 -0.00825 0.18651 2 1PX -0.23195 -0.01930 0.04603 0.01077 0.05126 3 1PY 0.03836 -0.11579 -0.14279 0.01531 -0.36966 4 1PZ -0.34136 -0.15133 0.14477 -0.01114 -0.00784 5 2 H 1S 0.20143 0.31428 -0.32112 -0.00312 -0.02461 6 3 H 1S -0.14866 -0.00136 -0.38456 0.00004 -0.43414 7 4 C 1S -0.35220 0.34015 -0.00610 -0.07379 0.15143 8 1PX -0.24859 -0.13170 -0.05833 0.04259 0.07829 9 1PY 0.03084 0.05524 0.03318 0.00482 0.28455 10 1PZ -0.17386 -0.15567 -0.08056 0.07044 0.10168 11 5 H 1S 0.04827 -0.39969 -0.05189 0.11433 0.11026 12 6 C 1S 0.35239 -0.34025 -0.00635 0.07381 -0.15144 13 1PX 0.24867 0.13164 -0.05824 -0.04260 -0.07899 14 1PY 0.03150 0.05544 -0.03312 0.00474 0.28440 15 1PZ 0.17395 0.15571 -0.08044 -0.07042 -0.10157 16 7 H 1S -0.04831 0.39983 -0.05169 -0.11433 -0.11025 17 8 C 1S -0.21347 0.16674 0.39960 0.00831 -0.18668 18 1PX 0.23214 0.01959 0.04580 -0.01077 -0.05045 19 1PY 0.03910 -0.11582 0.14268 0.01536 -0.36988 20 1PZ 0.34130 0.15110 0.14481 0.01119 0.00769 21 9 H 1S -0.20129 -0.31405 -0.32117 0.00307 0.02473 22 10 H 1S 0.14844 0.00147 -0.38439 -0.00015 0.43435 23 11 C 1S -0.00714 0.08909 0.09917 0.47080 -0.02684 24 1PX -0.01917 0.03853 0.02240 0.13194 0.00491 25 1PY 0.00762 -0.02375 0.06798 -0.03082 0.04029 26 1PZ 0.00283 0.01454 -0.01952 0.06229 0.02910 27 12 H 1S 0.00304 -0.07173 -0.07826 -0.40772 -0.02319 28 13 H 1S 0.00448 -0.03602 -0.10347 -0.25311 0.01887 29 14 C 1S 0.00712 -0.08906 0.09929 -0.47073 0.02685 30 1PX 0.01921 -0.03848 0.02257 -0.13192 -0.00498 31 1PY 0.00768 -0.02387 -0.06788 -0.03125 0.04024 32 1PZ -0.00267 -0.01452 -0.01963 -0.06234 -0.02909 33 15 H 1S -0.00431 0.03600 -0.10363 0.25298 -0.01885 34 16 H 1S -0.00319 0.07171 -0.07821 0.40771 0.02313 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00058 0.10183 0.31159 2 1PX -0.12644 0.00491 0.04622 0.02336 3 1PY -0.14334 -0.02433 0.01150 0.08961 4 1PZ -0.22871 -0.01014 0.05713 0.17358 5 2 H 1S 0.17194 0.01528 -0.12865 -0.38430 6 3 H 1S -0.19920 -0.02476 -0.06155 -0.10416 7 4 C 1S -0.29824 0.01269 0.01765 0.06276 8 1PX 0.06779 0.01008 -0.03866 -0.19786 9 1PY 0.24350 0.02365 -0.01520 -0.05226 10 1PZ 0.12830 0.01385 -0.02887 -0.26126 11 5 H 1S 0.39645 0.01070 -0.05162 -0.28371 12 6 C 1S -0.29814 -0.01258 0.01766 -0.06277 13 1PX 0.06837 -0.01055 -0.03845 0.19809 14 1PY -0.24339 0.02372 0.01486 -0.05188 15 1PZ 0.12811 -0.01415 -0.02851 0.26123 16 7 H 1S 0.39630 -0.01117 -0.05124 0.28376 17 8 C 1S 0.09240 0.00182 0.10160 -0.31174 18 1PX -0.12688 -0.00437 0.04629 -0.02372 19 1PY 0.14313 -0.02438 -0.01117 0.08965 20 1PZ -0.22865 0.01070 0.05688 -0.17363 21 9 H 1S 0.17202 -0.01668 -0.12826 0.38450 22 10 H 1S -0.19918 0.02390 -0.06166 0.10423 23 11 C 1S -0.04522 0.10566 -0.35968 0.06491 24 1PX -0.00373 -0.16434 -0.05098 -0.01038 25 1PY -0.03331 -0.00709 -0.27297 0.01629 26 1PZ 0.00754 -0.45092 0.04999 0.00107 27 12 H 1S 0.04092 0.27288 0.32989 -0.05606 28 13 H 1S 0.04581 -0.42434 0.37646 -0.05685 29 14 C 1S -0.04516 -0.10947 -0.35868 -0.06467 30 1PX -0.00385 0.16372 -0.05347 0.01037 31 1PY 0.03328 -0.00348 0.27286 0.01613 32 1PZ 0.00740 0.45140 0.04499 -0.00112 33 15 H 1S 0.04566 0.42826 0.37198 0.05661 34 16 H 1S 0.04095 -0.26931 0.33287 0.05583 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03121 0.98515 3 1PY -0.03046 0.00280 1.08812 4 1PZ 0.03544 0.02432 0.04796 1.07117 5 2 H 1S 0.55216 0.24640 0.30673 0.70776 0.85080 6 3 H 1S 0.55287 0.07368 -0.80664 -0.10568 -0.00635 7 4 C 1S 0.29852 -0.33429 0.25576 -0.27035 0.00167 8 1PX 0.36437 0.19575 0.34448 -0.51680 -0.02994 9 1PY -0.23844 0.30699 -0.06581 0.18016 0.00603 10 1PZ 0.25174 -0.62775 0.12703 0.07682 0.00068 11 5 H 1S -0.01270 0.01420 -0.00700 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 -0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00222 0.01873 0.01477 0.03878 14 1PY 0.00749 -0.02567 0.01552 -0.00068 0.01713 15 1PZ -0.01581 0.02077 -0.00111 -0.01488 -0.03439 16 7 H 1S 0.03983 -0.05912 0.02663 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04135 -0.02950 0.01849 0.00452 18 1PX -0.04140 -0.22928 -0.07252 0.12794 0.00087 19 1PY 0.02940 0.07191 0.02694 -0.04439 -0.01640 20 1PZ 0.01852 0.12803 0.04476 -0.11514 0.00241 21 9 H 1S 0.00453 0.00084 0.01641 0.00243 0.04884 22 10 H 1S 0.01343 0.01321 0.00997 -0.00218 0.00059 23 11 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00851 24 1PX 0.03245 0.00862 0.00736 0.01820 0.05385 25 1PY -0.00088 0.02250 0.01021 -0.01453 -0.00728 26 1PZ -0.01398 -0.00302 -0.00282 -0.00980 -0.01925 27 12 H 1S 0.00897 0.03439 0.01422 -0.02080 0.00584 28 13 H 1S 0.00881 0.03336 0.01344 -0.01840 0.00253 29 14 C 1S 0.01373 0.10895 0.04838 -0.06668 0.00532 30 1PX -0.13451 -0.39953 -0.14949 0.22186 -0.02225 31 1PY -0.01957 -0.08620 -0.01759 0.05013 0.00132 32 1PZ 0.04803 0.17371 0.05813 -0.09422 0.01236 33 15 H 1S 0.00667 0.01392 0.00273 -0.01082 0.00104 34 16 H 1S -0.00044 0.02489 0.00042 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05275 1.00952 9 1PY 0.00250 -0.02905 0.02695 0.99315 10 1PZ -0.00266 -0.03461 0.00519 0.02304 1.05071 11 5 H 1S -0.01991 0.56720 -0.42501 -0.38050 -0.56421 12 6 C 1S 0.04892 0.28491 -0.01716 0.48755 0.03095 13 1PX -0.00299 -0.01599 0.36974 -0.01233 -0.24234 14 1PY -0.06705 -0.48760 0.01483 -0.64803 -0.01694 15 1PZ 0.00970 0.03082 -0.24248 0.01609 0.31148 16 7 H 1S 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12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05282 1.00960 14 1PY 0.01995 0.02893 -0.02691 0.99302 15 1PZ -0.01001 -0.03460 0.00528 -0.02304 1.05067 16 7 H 1S -0.01510 0.56720 -0.42609 0.37965 -0.56397 17 8 C 1S 0.03982 0.29854 0.36384 0.23925 0.25175 18 1PX -0.05910 -0.33376 0.19695 -0.30623 -0.62760 19 1PY -0.02674 -0.25646 -0.34372 -0.06725 -0.12845 20 1PZ -0.01998 -0.27031 -0.51654 -0.18133 0.07715 21 9 H 1S 0.00759 0.00167 -0.02991 -0.00611 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01603 -0.00254 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00426 0.02368 24 1PX -0.00329 0.00221 -0.00768 -0.00050 0.01319 25 1PY 0.00006 -0.00067 -0.02389 0.00596 0.02098 26 1PZ 0.00160 0.00572 -0.00272 0.00784 0.00325 27 12 H 1S 0.00247 0.00801 -0.03162 0.00790 0.03354 28 13 H 1S 0.00308 0.00072 -0.02821 0.00425 0.02077 29 14 C 1S 0.00421 -0.00624 -0.03932 0.00574 0.02948 30 1PX -0.02531 0.01330 0.21609 -0.02290 -0.17252 31 1PY -0.00145 0.00014 0.02954 -0.00576 -0.02481 32 1PZ 0.00860 -0.00548 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0.00896 0.03438 -0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02228 0.00257 0.01107 1.02282 25 1PY -0.00138 0.00106 0.05839 0.00967 1.02277 26 1PZ 0.01240 -0.00026 -0.00610 0.03904 -0.00808 27 12 H 1S 0.00611 0.00682 0.55475 0.38333 0.39928 28 13 H 1S 0.00104 0.00618 0.55445 -0.14497 0.39611 29 14 C 1S -0.00851 0.00903 0.30556 -0.07337 -0.49440 30 1PX 0.05382 0.00540 -0.07452 0.66172 -0.05025 31 1PY 0.00740 0.01367 0.49425 0.05328 -0.64642 32 1PZ -0.01923 -0.00214 0.03009 -0.22475 0.02010 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01683 0.01204 34 16 H 1S 0.00586 -0.00197 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59503 0.86255 28 13 H 1S -0.69522 -0.01060 0.85614 29 14 C 1S 0.03046 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01902 0.01683 0.01119 1.02287 31 1PY -0.02007 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19353 -0.01895 0.00266 -0.00605 0.03898 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 -0.14382 34 16 H 1S -0.01897 -0.02605 0.07692 0.55473 0.38427 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00823 1.11573 33 15 H 1S -0.39693 -0.69499 0.85613 34 16 H 1S -0.39792 0.59535 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00960 14 1PY 0.00000 0.00000 0.00000 0.99302 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00960 14 1PY 0.99302 15 1PZ 1.05067 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850798 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153857 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268414 2 H 0.149202 3 H 0.134659 4 C -0.153942 5 H 0.137507 6 C -0.153857 7 H 0.137501 8 C -0.268497 9 H 0.149216 10 H 0.134666 11 C -0.280317 12 H 0.137455 13 H 0.143862 14 C -0.280356 15 H 0.143866 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015447 4 C -0.016436 6 C -0.016355 8 C 0.015386 11 C 0.000999 14 C 0.000959 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470860608D+02 E-N=-2.461440893480D+02 KE=-2.102705670271D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075210 2 O -0.952667 -0.971429 3 O -0.926214 -0.941258 4 O -0.805968 -0.818327 5 O -0.751848 -0.777570 6 O -0.656493 -0.680200 7 O -0.619266 -0.613091 8 O -0.588267 -0.586496 9 O -0.530480 -0.499584 10 O -0.512341 -0.489802 11 O -0.501746 -0.505150 12 O -0.462272 -0.453805 13 O -0.461054 -0.480598 14 O -0.440236 -0.447722 15 O -0.429252 -0.457701 16 O -0.327549 -0.360856 17 O -0.325335 -0.354730 18 V 0.017314 -0.260071 19 V 0.030666 -0.254560 20 V 0.098258 -0.218325 21 V 0.184947 -0.168039 22 V 0.193653 -0.188132 23 V 0.209692 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211607 26 V 0.218223 -0.178902 27 V 0.224917 -0.243696 28 V 0.229010 -0.244547 29 V 0.234950 -0.245866 30 V 0.238251 -0.189010 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228605 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705670271D+01 1|1| IMPERIAL COLLEGE-CHWS-283|FTS|RPM6|ZDO|C6H10|HRC115|28-Jan-2018|0 ||# opt=(calcfc,ts) freq pm6 geom=connectivity gfprint integral=grid=u ltrafine pop=full||Title Card Required||0,1|C,0.3137594455,-1.91907610 56,-0.0114407371|H,0.6188061961,-1.5489691321,0.9624180653|H,0.4293690 042,-2.9893908985,-0.1192248061|C,-0.5590144358,-1.2149180763,-0.81534 33688|H,-1.1366836272,-1.732550786,-1.5806762436|C,-0.5602320724,0.196 1681809,-0.8150667773|H,-1.1390577251,0.7131294758,-1.5799796345|C,0.3 115809145,0.9014507069,-0.0111485689|H,0.61780127,0.5314018541,0.96235 36463|H,0.4254211071,1.9719943151,-0.1184836139|C,2.1560715034,0.18343 31736,-0.7559998137|H,2.6749964505,0.7402383559,0.0141424391|H,2.00126 80975,0.7352960094,-1.6752809943|C,2.1572582551,-1.1983403866,-0.75561 30098|H,2.003696444,-1.7509877413,-1.6746385735|H,2.6771674926,-1.7537 387851,0.0148879908||Version=EM64W-G09RevD.01|State=1-A|HF=0.1128602|R MSD=9.744e-009|RMSF=1.482e-005|Dipole=0.2085249,0.0001225,0.0603151|PG =C01 [X(C6H10)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 12.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 13:58:28 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.3137594455,-1.9190761056,-0.0114407371 H,0,0.6188061961,-1.5489691321,0.9624180653 H,0,0.4293690042,-2.9893908985,-0.1192248061 C,0,-0.5590144358,-1.2149180763,-0.8153433688 H,0,-1.1366836272,-1.732550786,-1.5806762436 C,0,-0.5602320724,0.1961681809,-0.8150667773 H,0,-1.1390577251,0.7131294758,-1.5799796345 C,0,0.3115809145,0.9014507069,-0.0111485689 H,0,0.61780127,0.5314018541,0.9623536463 H,0,0.4254211071,1.9719943151,-0.1184836139 C,0,2.1560715034,0.1834331736,-0.7559998137 H,0,2.6749964505,0.7402383559,0.0141424391 H,0,2.0012680975,0.7352960094,-1.6752809943 C,0,2.1572582551,-1.1983403866,-0.7556130098 H,0,2.003696444,-1.7509877413,-1.6746385735 H,0,2.6771674926,-1.7537387851,0.0148879908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,14) 2.1146 calculate D2E/DX2 analytically ! ! R5 R(2,14) 2.3327 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R10 R(8,9) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R12 R(8,11) 2.1148 calculate D2E/DX2 analytically ! ! R13 R(9,11) 2.3324 calculate D2E/DX2 analytically ! ! R14 R(9,12) 2.2748 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3673 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7646 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9579 calculate D2E/DX2 analytically ! ! A4 A(3,1,14) 102.0614 calculate D2E/DX2 analytically ! ! A5 A(4,1,14) 99.9309 calculate D2E/DX2 analytically ! ! A6 A(1,4,5) 120.1397 calculate D2E/DX2 analytically ! ! A7 A(1,4,6) 120.7149 calculate D2E/DX2 analytically ! ! A8 A(5,4,6) 118.3409 calculate D2E/DX2 analytically ! ! A9 A(4,6,7) 118.3425 calculate D2E/DX2 analytically ! ! A10 A(4,6,8) 120.7123 calculate D2E/DX2 analytically ! ! A11 A(7,6,8) 120.1411 calculate D2E/DX2 analytically ! ! A12 A(6,8,9) 121.7692 calculate D2E/DX2 analytically ! ! A13 A(6,8,10) 120.9618 calculate D2E/DX2 analytically ! ! A14 A(6,8,11) 99.9231 calculate D2E/DX2 analytically ! ! A15 A(9,8,10) 113.3652 calculate D2E/DX2 analytically ! ! A16 A(10,8,11) 102.0775 calculate D2E/DX2 analytically ! ! A17 A(8,9,12) 81.3731 calculate D2E/DX2 analytically ! ! A18 A(8,11,12) 89.5925 calculate D2E/DX2 analytically ! ! A19 A(8,11,13) 90.0737 calculate D2E/DX2 analytically ! ! A20 A(8,11,14) 109.887 calculate D2E/DX2 analytically ! ! A21 A(9,11,13) 117.0603 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 98.6008 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2098 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9053 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6489 calculate D2E/DX2 analytically ! ! A26 A(1,14,11) 109.8878 calculate D2E/DX2 analytically ! ! A27 A(1,14,15) 90.0628 calculate D2E/DX2 analytically ! ! A28 A(1,14,16) 89.6189 calculate D2E/DX2 analytically ! ! A29 A(2,14,11) 98.6241 calculate D2E/DX2 analytically ! ! A30 A(2,14,15) 117.0414 calculate D2E/DX2 analytically ! ! A31 A(2,14,16) 73.4703 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.649 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2085 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -156.9731 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 33.4679 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -0.7095 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -170.2684 calculate D2E/DX2 analytically ! ! D5 D(14,1,4,5) 109.9251 calculate D2E/DX2 analytically ! ! D6 D(14,1,4,6) -59.6339 calculate D2E/DX2 analytically ! ! D7 D(3,1,14,11) 176.8942 calculate D2E/DX2 analytically ! ! D8 D(3,1,14,15) 54.0398 calculate D2E/DX2 analytically ! ! D9 D(3,1,14,16) -60.1688 calculate D2E/DX2 analytically ! ! D10 D(4,1,14,11) 52.0439 calculate D2E/DX2 analytically ! ! D11 D(4,1,14,15) -70.8104 calculate D2E/DX2 analytically ! ! D12 D(4,1,14,16) 174.981 calculate D2E/DX2 analytically ! ! D13 D(1,4,6,7) 169.7633 calculate D2E/DX2 analytically ! ! D14 D(1,4,6,8) 0.0176 calculate D2E/DX2 analytically ! ! D15 D(5,4,6,7) 0.0204 calculate D2E/DX2 analytically ! ! D16 D(5,4,6,8) -169.7253 calculate D2E/DX2 analytically ! ! D17 D(4,6,8,9) -33.4519 calculate D2E/DX2 analytically ! ! D18 D(4,6,8,10) 170.2662 calculate D2E/DX2 analytically ! ! D19 D(4,6,8,11) 59.6157 calculate D2E/DX2 analytically ! ! D20 D(7,6,8,9) 156.9863 calculate D2E/DX2 analytically ! ! D21 D(7,6,8,10) 0.7044 calculate D2E/DX2 analytically ! ! D22 D(7,6,8,11) -109.9461 calculate D2E/DX2 analytically ! ! D23 D(6,8,9,12) 122.7277 calculate D2E/DX2 analytically ! ! D24 D(10,8,9,12) -79.342 calculate D2E/DX2 analytically ! ! D25 D(6,8,11,12) -175.0265 calculate D2E/DX2 analytically ! ! D26 D(6,8,11,13) 70.7636 calculate D2E/DX2 analytically ! ! D27 D(6,8,11,14) -52.0951 calculate D2E/DX2 analytically ! ! D28 D(10,8,11,12) 60.1162 calculate D2E/DX2 analytically ! ! D29 D(10,8,11,13) -54.0937 calculate D2E/DX2 analytically ! ! D30 D(10,8,11,14) -176.9525 calculate D2E/DX2 analytically ! ! D31 D(8,9,11,12) 123.3314 calculate D2E/DX2 analytically ! ! D32 D(8,11,14,1) 0.0315 calculate D2E/DX2 analytically ! ! D33 D(8,11,14,2) -26.1471 calculate D2E/DX2 analytically ! ! D34 D(8,11,14,15) 102.4889 calculate D2E/DX2 analytically ! ! D35 D(8,11,14,16) -101.9891 calculate D2E/DX2 analytically ! ! D36 D(9,11,14,1) 26.2017 calculate D2E/DX2 analytically ! ! D37 D(9,11,14,2) 0.0231 calculate D2E/DX2 analytically ! ! D38 D(9,11,14,15) 128.659 calculate D2E/DX2 analytically ! ! D39 D(9,11,14,16) -75.8189 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,1) 102.0207 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,2) 75.8421 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5219 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0001 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,1) -102.439 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,2) -128.6176 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0183 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5404 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.313759 -1.919076 -0.011441 2 1 0 0.618806 -1.548969 0.962418 3 1 0 0.429369 -2.989391 -0.119225 4 6 0 -0.559014 -1.214918 -0.815343 5 1 0 -1.136684 -1.732551 -1.580676 6 6 0 -0.560232 0.196168 -0.815067 7 1 0 -1.139058 0.713129 -1.579980 8 6 0 0.311581 0.901451 -0.011149 9 1 0 0.617801 0.531402 0.962354 10 1 0 0.425421 1.971994 -0.118484 11 6 0 2.156072 0.183433 -0.756000 12 1 0 2.674996 0.740238 0.014142 13 1 0 2.001268 0.735296 -1.675281 14 6 0 2.157258 -1.198340 -0.755613 15 1 0 2.003696 -1.750988 -1.674639 16 1 0 2.677167 -1.753739 0.014888 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085557 0.000000 3 H 1.081923 1.811257 0.000000 4 C 1.379794 2.158538 2.147146 0.000000 5 H 2.145012 3.095606 2.483548 1.089670 0.000000 6 C 2.425682 2.755919 3.407535 1.411087 2.153697 7 H 3.391091 3.830269 4.278133 2.153715 2.445682 8 C 2.820528 2.654577 3.894124 2.425630 3.390996 9 H 2.654347 2.080371 3.687994 2.755855 3.830235 10 H 3.894144 3.688215 4.961387 3.407512 4.278064 11 C 2.892927 2.883984 3.667942 3.054603 3.897861 12 H 3.556409 3.219878 4.355544 3.869045 4.815292 13 H 3.558334 3.753202 4.331913 3.331347 3.993239 14 C 2.114649 2.332682 2.568745 2.716980 3.437465 15 H 2.377050 2.985431 2.536033 2.755585 3.141840 16 H 2.369331 2.275213 2.568544 3.384152 4.134215 6 7 8 9 10 6 C 0.000000 7 H 1.089670 0.000000 8 C 1.379770 2.145005 0.000000 9 H 2.158557 3.095648 1.085548 0.000000 10 H 2.147161 2.483607 1.081917 1.811222 0.000000 11 C 2.716976 3.437644 2.114828 2.332401 2.569149 12 H 3.383830 4.133881 2.369042 2.274812 2.568151 13 H 2.755342 3.141850 2.377391 2.985409 2.536993 14 C 3.054987 3.898589 2.893074 2.883287 3.668272 15 H 3.332268 3.994714 3.558916 3.752830 4.332801 16 H 3.869330 4.815871 3.556221 3.218781 4.355369 11 12 13 14 15 11 C 0.000000 12 H 1.082790 0.000000 13 H 1.083326 1.818814 0.000000 14 C 1.381774 2.149108 2.146875 0.000000 15 H 2.146881 3.083639 2.486285 1.083332 0.000000 16 H 2.149057 2.493978 3.083635 1.082795 1.818810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378052 -1.410662 0.509648 2 1 0 -0.062965 -1.040380 1.480238 3 1 0 -0.263216 -2.480946 0.400736 4 6 0 -1.259421 -0.706856 -0.285135 5 1 0 -1.844886 -1.224740 -1.044350 6 6 0 -1.261111 0.704229 -0.284945 7 1 0 -1.848077 1.220940 -1.043801 8 6 0 -0.381178 1.409864 0.509764 9 1 0 -0.064671 1.039990 1.480037 10 1 0 -0.268827 2.480438 0.401169 11 6 0 1.455666 0.692412 -0.254282 12 1 0 1.982427 1.249448 0.510354 13 1 0 1.291073 1.244154 -1.171933 14 6 0 1.457322 -0.689362 -0.253810 15 1 0 1.294346 -1.242128 -1.171141 16 1 0 1.985446 -1.244528 0.511252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991946 3.8661348 2.4556066 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.714415657532 -2.665764362257 0.963094242280 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.118986023202 -1.966033905892 2.797243599443 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.497405611357 -4.688307704934 0.757281039874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.379961068829 -1.335765104791 -0.538827457112 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.486330218786 -2.314422804764 -1.973535240124 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.383154615660 1.330800578691 -0.538468357333 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.492359247898 2.307241414500 -1.972497171117 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.720321715137 2.664257205646 0.963314368071 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.122210356301 1.965296632965 2.796865129725 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.508008859728 4.687348629822 0.758099971628 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.750809535414 1.308468171244 -0.480522423510 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.746244319105 2.361114477303 0.964428758874 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.439774686808 2.351111087195 -2.214631823045 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.753939171882 -1.302704472978 -0.479631243214 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.445958525967 -2.347282380317 -2.213135303817 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.751948884562 -2.351817539201 0.966126263462 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 144.0470860608 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hrc115\3rd Year\Transition States\Exercise 1\hrc115_dabernypop.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) = 0.112860207511 A.U. after 2 cycles NFock= 1 Conv=0.34D-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=3.52D-07 Max=1.96D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 20 RMS=4.26D-08 Max=3.54D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.37D-09 Max=8.31D-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 -0.44024 -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 0.34935 -0.08920 0.47062 0.36866 -0.04136 2 1PX -0.04156 0.11788 -0.05603 0.05857 0.16481 3 1PY 0.09841 -0.03970 -0.01118 -0.08488 -0.02291 4 1PZ -0.05783 0.03546 -0.05757 0.12102 0.05070 5 2 H 1S 0.16153 -0.00770 0.17526 0.23628 0.03396 6 3 H 1S 0.12145 -0.01624 0.22682 0.21650 0.00734 7 4 C 1S 0.42076 -0.30399 0.28789 -0.26961 -0.18319 8 1PX 0.08909 0.01595 0.08334 0.15012 0.01585 9 1PY 0.06862 -0.06948 -0.20456 -0.20377 0.12119 10 1PZ 0.05900 -0.01160 0.06468 0.17735 -0.00871 11 5 H 1S 0.13872 -0.12361 0.13521 -0.18305 -0.11909 12 6 C 1S 0.42077 -0.30412 -0.28777 -0.26958 0.18325 13 1PX 0.08927 0.01575 -0.08289 0.14967 -0.01620 14 1PY -0.06842 0.06943 -0.20475 0.20411 0.12114 15 1PZ 0.05897 -0.01161 -0.06469 0.17738 0.00870 16 7 H 1S 0.13872 -0.12367 -0.13516 -0.18303 0.11916 17 8 C 1S 0.34936 -0.08939 -0.47055 0.36871 0.04132 18 1PX -0.04135 0.11781 0.05601 0.05840 -0.16479 19 1PY -0.09851 0.03995 -0.01106 0.08499 -0.02323 20 1PZ -0.05784 0.03550 0.05754 0.12102 -0.05070 21 9 H 1S 0.16156 -0.00773 -0.17523 0.23630 -0.03404 22 10 H 1S 0.12144 -0.01633 -0.22679 0.21654 -0.00734 23 11 C 1S 0.27705 0.50614 -0.11946 -0.12810 -0.40898 24 1PX -0.04586 0.04500 0.03290 -0.05747 -0.03657 25 1PY -0.06290 -0.14397 -0.08511 0.08308 -0.27847 26 1PZ 0.01260 -0.00504 -0.01093 0.06220 0.00326 27 12 H 1S 0.11322 0.21066 -0.07940 -0.01906 -0.28970 28 13 H 1S 0.11893 0.19660 -0.08210 -0.05948 -0.27193 29 14 C 1S 0.27704 0.50619 0.11927 -0.12802 0.40900 30 1PX -0.04601 0.04465 -0.03275 -0.05730 0.03729 31 1PY 0.06281 0.14404 -0.08524 -0.08324 -0.27837 32 1PZ 0.01254 -0.00514 0.01093 0.06222 -0.00310 33 15 H 1S 0.11893 0.19664 0.08206 -0.05940 0.27195 34 16 H 1S 0.11321 0.21070 0.07928 -0.01904 0.28970 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 -0.23982 0.06009 -0.00917 -0.00426 -0.02883 2 1PX -0.14998 -0.01513 0.08319 0.24100 -0.00974 3 1PY 0.11904 -0.34622 -0.09867 -0.04794 0.04867 4 1PZ -0.25301 -0.15543 0.15887 0.30675 -0.14796 5 2 H 1S -0.24392 -0.14809 0.10468 0.23680 -0.10544 6 3 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03364 7 4 C 1S 0.28061 0.00138 0.02503 -0.01990 0.01974 8 1PX -0.07024 -0.12987 -0.20769 -0.18678 0.14009 9 1PY -0.16666 -0.29738 0.03777 0.28591 0.05538 10 1PZ -0.11746 -0.23168 -0.13230 -0.16014 0.07067 11 5 H 1S 0.25961 0.24392 0.13828 0.04722 -0.10209 12 6 C 1S -0.28057 0.00135 0.02507 -0.01990 0.01981 13 1PX 0.07068 -0.13059 -0.20766 -0.18610 0.14051 14 1PY -0.16659 0.29711 -0.03820 -0.28631 -0.05509 15 1PZ 0.11734 -0.23155 -0.13239 -0.16015 0.07096 16 7 H 1S -0.25959 0.24388 0.13839 0.04720 -0.10235 17 8 C 1S 0.23979 0.06014 -0.00929 -0.00421 -0.02874 18 1PX 0.14984 -0.01596 0.08308 0.24099 -0.00981 19 1PY 0.11931 0.34623 0.09886 0.04836 -0.04941 20 1PZ 0.25300 -0.15529 0.15873 0.30673 -0.14784 21 9 H 1S 0.24391 -0.14805 0.10457 0.23686 -0.10518 22 10 H 1S 0.18743 0.26314 0.05774 0.03526 -0.03417 23 11 C 1S -0.14384 0.01039 -0.00304 -0.02077 -0.02206 24 1PX -0.03168 0.00548 0.20017 -0.11016 0.11500 25 1PY -0.09373 0.09566 0.04507 0.19064 0.56153 26 1PZ 0.04983 -0.13632 0.42613 -0.22204 0.02978 27 12 H 1S -0.07764 -0.02116 0.28216 -0.07454 0.25525 28 13 H 1S -0.12482 0.11914 -0.24207 0.19873 0.17001 29 14 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03198 0.00569 0.20023 -0.10968 0.11637 31 1PY -0.09363 -0.09571 -0.04428 -0.19107 -0.56123 32 1PZ -0.04961 -0.13632 0.42618 -0.22195 0.03008 33 15 H 1S 0.12470 0.11916 -0.24208 0.19875 0.17009 34 16 H 1S 0.07770 -0.02125 0.28215 -0.07457 0.25518 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44024 -0.42925 1 1 C 1S 0.05073 0.00700 -0.05268 -0.00572 -0.01051 2 1PX -0.08813 0.31310 0.11337 0.07367 0.10605 3 1PY 0.48462 -0.04567 0.01160 0.33001 0.05724 4 1PZ 0.11760 -0.22587 0.29500 0.03725 0.23683 5 2 H 1S 0.18663 -0.09090 0.20060 0.15838 0.18465 6 3 H 1S -0.34738 0.08465 -0.05394 -0.26970 -0.06275 7 4 C 1S 0.06370 -0.02300 0.06559 -0.04697 0.02028 8 1PX 0.14278 0.28424 -0.25144 0.04286 -0.14713 9 1PY 0.00421 0.18499 -0.02602 -0.38708 0.00505 10 1PZ 0.20151 -0.27640 -0.20641 -0.19825 -0.13777 11 5 H 1S -0.12703 -0.05409 0.27272 0.22235 0.16207 12 6 C 1S -0.06364 -0.02320 -0.06557 -0.04693 -0.02032 13 1PX -0.14284 0.28515 0.25085 0.04160 0.14729 14 1PY 0.00390 -0.18428 -0.02479 0.38724 0.00571 15 1PZ -0.20113 -0.27614 0.20691 -0.19841 0.13744 16 7 H 1S 0.12687 -0.05470 -0.27246 0.22266 -0.16186 17 8 C 1S -0.05077 0.00703 0.05269 -0.00577 0.01050 18 1PX 0.08672 0.31262 -0.11435 0.07461 -0.10613 19 1PY 0.48479 0.04686 0.01121 -0.32983 0.05666 20 1PZ -0.11757 -0.22685 -0.29426 0.03750 -0.23675 21 9 H 1S -0.18674 -0.09156 -0.20024 0.15866 -0.18446 22 10 H 1S 0.34730 0.08504 0.05363 -0.26973 0.06243 23 11 C 1S -0.02233 -0.01008 0.00113 -0.00361 0.00035 24 1PX -0.00007 -0.30334 -0.11881 -0.16850 0.15852 25 1PY -0.00308 -0.03450 0.00166 0.10842 0.00130 26 1PZ -0.04561 0.18920 -0.27015 0.04905 0.37570 27 12 H 1S -0.03478 -0.02529 -0.20545 0.00872 0.28235 28 13 H 1S 0.02472 -0.09139 0.19999 0.03143 -0.27938 29 14 C 1S 0.02234 -0.01004 -0.00108 -0.00357 -0.00035 30 1PX 0.00045 -0.30317 0.11954 -0.16813 -0.15856 31 1PY -0.00395 0.03390 0.00203 -0.10881 0.00066 32 1PZ 0.04537 0.18996 0.26966 0.04938 -0.37570 33 15 H 1S -0.02429 -0.09201 -0.19973 0.03123 0.27936 34 16 H 1S 0.03515 -0.02470 0.20552 0.00894 -0.28237 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 -0.05722 0.04488 0.08127 0.01827 -0.04928 2 1PX -0.46755 0.03832 0.47967 -0.02981 -0.34790 3 1PY -0.16029 0.03937 0.14522 0.00651 -0.09863 4 1PZ 0.26468 0.04070 -0.28361 0.02130 0.17993 5 2 H 1S -0.00593 0.09708 -0.01208 0.07274 0.01731 6 3 H 1S 0.04123 -0.00898 -0.00710 0.00187 -0.02127 7 4 C 1S -0.00052 -0.00639 0.00427 -0.01678 -0.05366 8 1PX -0.20427 0.34319 -0.22915 0.34341 0.30376 9 1PY -0.03541 0.02252 -0.04765 0.00970 0.00332 10 1PZ 0.25210 -0.29827 0.20924 -0.29226 -0.29852 11 5 H 1S -0.05368 0.00698 0.03354 0.01104 0.00104 12 6 C 1S 0.00042 -0.00636 0.00424 0.01677 0.05367 13 1PX 0.20893 0.34026 -0.22867 -0.34374 -0.30363 14 1PY -0.03513 -0.02113 0.04703 0.00887 0.00251 15 1PZ -0.25617 -0.29497 0.20889 0.29274 0.29862 16 7 H 1S 0.05373 0.00634 0.03352 -0.01092 -0.00100 17 8 C 1S 0.05781 0.04407 0.08128 -0.01816 0.04920 18 1PX 0.46835 0.03217 0.47988 0.03066 0.34799 19 1PY -0.15966 -0.03716 -0.14404 0.00635 -0.09769 20 1PZ -0.26439 0.04433 -0.28387 -0.02181 -0.18003 21 9 H 1S 0.00727 0.09703 -0.01192 -0.07275 -0.01729 22 10 H 1S -0.04136 -0.00847 -0.00710 -0.00184 0.02126 23 11 C 1S -0.02609 -0.07491 -0.04540 0.07002 -0.05843 24 1PX -0.21469 0.47891 0.21459 -0.48711 0.34847 25 1PY -0.02365 -0.09929 -0.04196 0.06969 -0.05589 26 1PZ 0.10771 -0.18658 -0.09105 0.19698 -0.14648 27 12 H 1S -0.05226 -0.00977 -0.04853 -0.04308 -0.00080 28 13 H 1S -0.07581 -0.02297 -0.04269 -0.03128 0.00192 29 14 C 1S 0.02507 -0.07529 -0.04529 -0.07015 0.05848 30 1PX 0.22114 0.47576 0.21358 0.48729 -0.34844 31 1PY -0.02179 0.10064 0.04231 0.07083 -0.05667 32 1PZ -0.11022 -0.18506 -0.09063 -0.19709 0.14646 33 15 H 1S 0.07554 -0.02403 -0.04280 0.03125 -0.00193 34 16 H 1S 0.05206 -0.01041 -0.04856 0.04300 0.00082 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 0.03957 -0.14404 -0.02929 -0.01852 -0.14552 2 1PX -0.13028 0.22035 0.00111 0.00921 0.10989 3 1PY 0.22580 -0.08906 0.00180 -0.04002 -0.40387 4 1PZ -0.02704 0.31193 -0.00558 -0.01835 -0.07985 5 2 H 1S -0.07519 -0.20589 0.01969 0.03861 0.28605 6 3 H 1S 0.24692 0.04559 0.02650 -0.02840 -0.29811 7 4 C 1S 0.14338 0.07223 -0.00616 0.02410 0.24212 8 1PX -0.05786 0.29672 -0.00656 0.00118 0.07257 9 1PY 0.56917 -0.06193 -0.03708 -0.01707 -0.15064 10 1PZ -0.04729 0.29525 0.00637 0.00453 0.06977 11 5 H 1S 0.11078 0.31072 -0.01455 -0.02073 -0.16612 12 6 C 1S -0.14339 0.07208 0.00630 0.02413 0.24186 13 1PX 0.05648 0.29667 0.00669 0.00118 0.07203 14 1PY 0.56928 0.06263 -0.03695 0.01743 0.15078 15 1PZ 0.04742 0.29511 -0.00630 0.00463 0.06962 16 7 H 1S -0.11080 0.31076 0.01449 -0.02086 -0.16610 17 8 C 1S -0.03959 -0.14402 0.02914 -0.01886 -0.14535 18 1PX 0.12972 0.22020 -0.00102 0.00918 0.10870 19 1PY 0.22608 0.08947 0.00206 0.04000 0.40409 20 1PZ 0.02702 0.31179 0.00550 -0.01827 -0.07998 21 9 H 1S 0.07524 -0.20583 -0.01946 0.03871 0.28618 22 10 H 1S -0.24691 0.04555 -0.02666 -0.02810 -0.29820 23 11 C 1S -0.01090 0.00311 -0.20530 -0.02412 -0.01628 24 1PX 0.00019 -0.01144 0.06662 -0.17249 0.00053 25 1PY 0.02359 0.00179 0.62746 -0.02430 -0.01614 26 1PZ -0.00049 -0.00454 -0.02792 -0.39913 0.04775 27 12 H 1S -0.00906 0.00540 -0.16369 0.41313 -0.02799 28 13 H 1S -0.00326 -0.00747 -0.16817 -0.36496 0.06341 29 14 C 1S 0.01087 0.00309 0.20505 -0.02576 -0.01620 30 1PX -0.00025 -0.01141 -0.06961 -0.17187 0.00048 31 1PY 0.02360 -0.00194 0.62752 0.01834 0.01632 32 1PZ 0.00048 -0.00453 0.02412 -0.39946 0.04773 33 15 H 1S 0.00330 -0.00749 0.16514 -0.36645 0.06342 34 16 H 1S 0.00907 0.00534 0.16721 0.41172 -0.02797 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 0.21334 -0.16689 0.39966 -0.00825 0.18651 2 1PX -0.23195 -0.01930 0.04603 0.01077 0.05126 3 1PY 0.03836 -0.11579 -0.14279 0.01531 -0.36966 4 1PZ -0.34136 -0.15134 0.14477 -0.01114 -0.00784 5 2 H 1S 0.20143 0.31428 -0.32112 -0.00312 -0.02461 6 3 H 1S -0.14865 -0.00136 -0.38456 0.00004 -0.43414 7 4 C 1S -0.35220 0.34015 -0.00610 -0.07379 0.15143 8 1PX -0.24859 -0.13170 -0.05833 0.04259 0.07829 9 1PY 0.03084 0.05524 0.03318 0.00482 0.28455 10 1PZ -0.17386 -0.15567 -0.08056 0.07044 0.10168 11 5 H 1S 0.04827 -0.39969 -0.05189 0.11433 0.11026 12 6 C 1S 0.35239 -0.34025 -0.00635 0.07381 -0.15144 13 1PX 0.24867 0.13164 -0.05824 -0.04260 -0.07899 14 1PY 0.03150 0.05544 -0.03312 0.00474 0.28440 15 1PZ 0.17395 0.15571 -0.08044 -0.07042 -0.10157 16 7 H 1S -0.04830 0.39983 -0.05169 -0.11433 -0.11025 17 8 C 1S -0.21347 0.16674 0.39960 0.00831 -0.18668 18 1PX 0.23214 0.01959 0.04580 -0.01077 -0.05045 19 1PY 0.03910 -0.11582 0.14268 0.01536 -0.36988 20 1PZ 0.34130 0.15110 0.14481 0.01119 0.00769 21 9 H 1S -0.20129 -0.31404 -0.32117 0.00307 0.02473 22 10 H 1S 0.14844 0.00147 -0.38439 -0.00015 0.43435 23 11 C 1S -0.00714 0.08909 0.09917 0.47080 -0.02684 24 1PX -0.01917 0.03853 0.02240 0.13194 0.00491 25 1PY 0.00762 -0.02375 0.06798 -0.03082 0.04029 26 1PZ 0.00283 0.01454 -0.01952 0.06229 0.02910 27 12 H 1S 0.00304 -0.07173 -0.07826 -0.40772 -0.02319 28 13 H 1S 0.00448 -0.03602 -0.10347 -0.25311 0.01887 29 14 C 1S 0.00712 -0.08906 0.09929 -0.47073 0.02685 30 1PX 0.01921 -0.03848 0.02257 -0.13192 -0.00498 31 1PY 0.00768 -0.02387 -0.06788 -0.03125 0.04024 32 1PZ -0.00267 -0.01452 -0.01963 -0.06234 -0.02909 33 15 H 1S -0.00431 0.03600 -0.10363 0.25298 -0.01885 34 16 H 1S -0.00319 0.07171 -0.07821 0.40771 0.02313 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00058 0.10183 0.31159 2 1PX -0.12644 0.00491 0.04622 0.02336 3 1PY -0.14334 -0.02433 0.01150 0.08961 4 1PZ -0.22871 -0.01014 0.05713 0.17358 5 2 H 1S 0.17194 0.01528 -0.12865 -0.38430 6 3 H 1S -0.19920 -0.02476 -0.06155 -0.10416 7 4 C 1S -0.29824 0.01269 0.01765 0.06276 8 1PX 0.06779 0.01008 -0.03866 -0.19786 9 1PY 0.24350 0.02365 -0.01520 -0.05226 10 1PZ 0.12830 0.01385 -0.02887 -0.26126 11 5 H 1S 0.39645 0.01070 -0.05162 -0.28371 12 6 C 1S -0.29814 -0.01258 0.01766 -0.06277 13 1PX 0.06837 -0.01055 -0.03845 0.19809 14 1PY -0.24339 0.02372 0.01486 -0.05188 15 1PZ 0.12811 -0.01415 -0.02851 0.26123 16 7 H 1S 0.39630 -0.01117 -0.05124 0.28376 17 8 C 1S 0.09240 0.00182 0.10160 -0.31174 18 1PX -0.12688 -0.00437 0.04629 -0.02372 19 1PY 0.14313 -0.02438 -0.01117 0.08965 20 1PZ -0.22865 0.01070 0.05688 -0.17363 21 9 H 1S 0.17202 -0.01668 -0.12826 0.38450 22 10 H 1S -0.19918 0.02390 -0.06166 0.10423 23 11 C 1S -0.04522 0.10566 -0.35968 0.06491 24 1PX -0.00373 -0.16434 -0.05098 -0.01038 25 1PY -0.03331 -0.00709 -0.27297 0.01629 26 1PZ 0.00754 -0.45092 0.04999 0.00107 27 12 H 1S 0.04092 0.27287 0.32989 -0.05606 28 13 H 1S 0.04581 -0.42434 0.37646 -0.05685 29 14 C 1S -0.04516 -0.10947 -0.35868 -0.06467 30 1PX -0.00385 0.16372 -0.05347 0.01037 31 1PY 0.03328 -0.00348 0.27286 0.01613 32 1PZ 0.00740 0.45140 0.04499 -0.00112 33 15 H 1S 0.04566 0.42826 0.37198 0.05661 34 16 H 1S 0.04095 -0.26931 0.33287 0.05583 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03121 0.98515 3 1PY -0.03046 0.00280 1.08812 4 1PZ 0.03544 0.02432 0.04796 1.07117 5 2 H 1S 0.55216 0.24640 0.30673 0.70776 0.85080 6 3 H 1S 0.55287 0.07368 -0.80664 -0.10568 -0.00635 7 4 C 1S 0.29852 -0.33429 0.25576 -0.27035 0.00167 8 1PX 0.36437 0.19575 0.34448 -0.51680 -0.02994 9 1PY -0.23844 0.30699 -0.06581 0.18016 0.00603 10 1PZ 0.25174 -0.62775 0.12703 0.07682 0.00068 11 5 H 1S -0.01270 0.01420 -0.00700 0.02011 0.07758 12 6 C 1S -0.00276 0.00243 -0.01311 -0.00891 -0.01653 13 1PX 0.00708 0.00222 0.01873 0.01477 0.03878 14 1PY 0.00749 -0.02567 0.01552 -0.00068 0.01713 15 1PZ -0.01581 0.02077 -0.00111 -0.01488 -0.03439 16 7 H 1S 0.03983 -0.05912 0.02663 -0.02003 0.00759 17 8 C 1S -0.03375 -0.04135 -0.02950 0.01849 0.00452 18 1PX -0.04140 -0.22928 -0.07252 0.12794 0.00087 19 1PY 0.02940 0.07191 0.02694 -0.04439 -0.01640 20 1PZ 0.01852 0.12803 0.04476 -0.11514 0.00241 21 9 H 1S 0.00453 0.00084 0.01641 0.00243 0.04884 22 10 H 1S 0.01343 0.01321 0.00997 -0.00218 0.00059 23 11 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00851 24 1PX 0.03245 0.00862 0.00736 0.01820 0.05385 25 1PY -0.00088 0.02250 0.01021 -0.01453 -0.00728 26 1PZ -0.01398 -0.00302 -0.00282 -0.00980 -0.01925 27 12 H 1S 0.00897 0.03439 0.01422 -0.02080 0.00584 28 13 H 1S 0.00881 0.03336 0.01344 -0.01840 0.00253 29 14 C 1S 0.01373 0.10895 0.04838 -0.06668 0.00532 30 1PX -0.13451 -0.39953 -0.14949 0.22186 -0.02225 31 1PY -0.01957 -0.08620 -0.01759 0.05013 0.00132 32 1PZ 0.04803 0.17371 0.05813 -0.09422 0.01236 33 15 H 1S 0.00667 0.01392 0.00273 -0.01082 0.00104 34 16 H 1S -0.00044 0.02489 0.00042 -0.01252 0.00610 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S -0.01343 1.10056 8 1PX -0.01605 -0.05275 1.00952 9 1PY 0.00250 -0.02905 0.02695 0.99315 10 1PZ -0.00266 -0.03461 0.00519 0.02304 1.05071 11 5 H 1S -0.01991 0.56720 -0.42501 -0.38050 -0.56421 12 6 C 1S 0.04892 0.28491 -0.01716 0.48755 0.03095 13 1PX -0.00299 -0.01599 0.36974 -0.01233 -0.24234 14 1PY -0.06705 -0.48760 0.01483 -0.64803 -0.01694 15 1PZ 0.00970 0.03082 -0.24248 0.01609 0.31148 16 7 H 1S -0.01274 -0.01954 0.00767 -0.01994 -0.01000 17 8 C 1S 0.01343 -0.00277 0.00710 -0.00747 -0.01580 18 1PX 0.01323 0.00239 0.00220 0.02563 0.02080 19 1PY -0.00994 0.01312 -0.01879 0.01553 0.00117 20 1PZ -0.00218 -0.00890 0.01477 0.00071 -0.01490 21 9 H 1S 0.00060 -0.01653 0.03883 -0.01703 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00317 0.06704 0.00973 23 11 C 1S 0.00903 -0.00625 -0.03931 -0.00583 0.02946 24 1PX 0.00547 0.01329 0.21621 0.02349 -0.17257 25 1PY -0.01366 -0.00010 -0.02907 -0.00580 0.02443 26 1PZ -0.00214 -0.00548 -0.08629 -0.01120 0.06741 27 12 H 1S -0.00197 0.00204 0.00863 0.00213 -0.00718 28 13 H 1S -0.00232 0.00161 0.00248 -0.00098 -0.00104 29 14 C 1S -0.00498 -0.00181 -0.02102 -0.00432 0.02367 30 1PX 0.00256 0.00221 -0.00769 0.00047 0.01323 31 1PY -0.00106 0.00068 0.02388 0.00601 -0.02094 32 1PZ -0.00024 0.00571 -0.00271 -0.00784 0.00323 33 15 H 1S 0.00619 0.00072 -0.02826 -0.00433 0.02081 34 16 H 1S 0.00680 0.00802 -0.03159 -0.00799 0.03351 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S -0.01954 1.10056 13 1PX 0.00764 -0.05282 1.00960 14 1PY 0.01995 0.02893 -0.02691 0.99302 15 1PZ -0.01001 -0.03460 0.00528 -0.02304 1.05067 16 7 H 1S -0.01510 0.56720 -0.42609 0.37965 -0.56397 17 8 C 1S 0.03982 0.29854 0.36384 0.23925 0.25175 18 1PX -0.05910 -0.33376 0.19695 -0.30623 -0.62760 19 1PY -0.02674 -0.25646 -0.34372 -0.06725 -0.12845 20 1PZ -0.01998 -0.27031 -0.51654 -0.18133 0.07715 21 9 H 1S 0.00759 0.00167 -0.02991 -0.00611 0.00067 22 10 H 1S -0.01274 -0.01343 -0.01603 -0.00254 -0.00266 23 11 C 1S 0.00346 -0.00181 -0.02101 0.00426 0.02368 24 1PX -0.00329 0.00221 -0.00768 -0.00050 0.01319 25 1PY 0.00006 -0.00067 -0.02389 0.00596 0.02098 26 1PZ 0.00160 0.00572 -0.00272 0.00784 0.00325 27 12 H 1S 0.00247 0.00801 -0.03162 0.00790 0.03354 28 13 H 1S 0.00308 0.00072 -0.02821 0.00425 0.02077 29 14 C 1S 0.00421 -0.00624 -0.03932 0.00574 0.02948 30 1PX -0.02531 0.01330 0.21609 -0.02290 -0.17252 31 1PY -0.00145 0.00014 0.02954 -0.00576 -0.02481 32 1PZ 0.00860 -0.00548 -0.08625 0.01097 0.06740 33 15 H 1S 0.00669 0.00161 0.00246 0.00099 -0.00103 34 16 H 1S 0.00014 0.00203 0.00865 -0.00211 -0.00719 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S -0.01270 1.12397 18 1PX 0.01420 0.03115 0.98523 19 1PY 0.00703 0.03053 -0.00306 1.08814 20 1PZ 0.02010 0.03544 0.02444 -0.04790 1.07116 21 9 H 1S 0.07759 0.55216 0.24746 -0.30639 0.70753 22 10 H 1S -0.01991 0.55288 0.07179 0.80683 -0.10546 23 11 C 1S 0.00420 0.01370 0.10896 -0.04808 -0.06672 24 1PX -0.02528 -0.13450 -0.39991 0.14854 0.22216 25 1PY 0.00139 0.01927 0.08532 -0.01705 -0.04969 26 1PZ 0.00860 0.04802 0.17384 -0.05775 -0.09436 27 12 H 1S 0.00015 -0.00043 0.02492 -0.00036 -0.01255 28 13 H 1S 0.00670 0.00667 0.01389 -0.00270 -0.01079 29 14 C 1S 0.00346 -0.00428 0.00868 0.00409 -0.01256 30 1PX -0.00329 0.03245 0.00871 -0.00740 0.01816 31 1PY -0.00007 0.00095 -0.02249 0.01013 0.01458 32 1PZ 0.00160 -0.01399 -0.00306 0.00282 -0.00979 33 15 H 1S 0.00308 0.00882 0.03343 -0.01338 -0.01844 34 16 H 1S 0.00247 0.00896 0.03438 -0.01412 -0.02080 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S -0.00634 0.86533 23 11 C 1S 0.00532 -0.00498 1.11902 24 1PX -0.02228 0.00257 0.01107 1.02282 25 1PY -0.00138 0.00106 0.05839 0.00967 1.02277 26 1PZ 0.01240 -0.00026 -0.00610 0.03904 -0.00808 27 12 H 1S 0.00611 0.00682 0.55475 0.38333 0.39928 28 13 H 1S 0.00104 0.00618 0.55445 -0.14497 0.39611 29 14 C 1S -0.00851 0.00903 0.30556 -0.07337 -0.49440 30 1PX 0.05382 0.00540 -0.07452 0.66172 -0.05025 31 1PY 0.00740 0.01367 0.49425 0.05328 -0.64642 32 1PZ -0.01923 -0.00214 0.03009 -0.22475 0.02010 33 15 H 1S 0.00253 -0.00233 -0.00745 0.01683 0.01204 34 16 H 1S 0.00586 -0.00197 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59503 0.86255 28 13 H 1S -0.69522 -0.01060 0.85614 29 14 C 1S 0.03046 -0.00971 -0.00744 1.11901 30 1PX -0.22474 0.01902 0.01683 0.01119 1.02287 31 1PY -0.02007 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19353 -0.01895 0.00266 -0.00605 0.03898 33 15 H 1S 0.00263 0.07691 -0.02616 0.55445 -0.14382 34 16 H 1S -0.01897 -0.02605 0.07692 0.55473 0.38427 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00823 1.11573 33 15 H 1S -0.39693 -0.69499 0.85613 34 16 H 1S -0.39792 0.59535 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98515 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07117 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85080 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86534 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00952 9 1PY 0.00000 0.00000 0.00000 0.99315 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86249 12 6 C 1S 0.00000 1.10056 13 1PX 0.00000 0.00000 1.00960 14 1PY 0.00000 0.00000 0.00000 0.99302 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86250 17 8 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98523 19 1PY 0.00000 0.00000 0.00000 1.08814 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85078 22 10 H 1S 0.00000 0.86533 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02282 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86255 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98515 3 1PY 1.08812 4 1PZ 1.07117 5 2 H 1S 0.85080 6 3 H 1S 0.86534 7 4 C 1S 1.10056 8 1PX 1.00952 9 1PY 0.99315 10 1PZ 1.05071 11 5 H 1S 0.86249 12 6 C 1S 1.10056 13 1PX 1.00960 14 1PY 0.99302 15 1PZ 1.05067 16 7 H 1S 0.86250 17 8 C 1S 1.12397 18 1PX 0.98523 19 1PY 1.08814 20 1PZ 1.07116 21 9 H 1S 0.85078 22 10 H 1S 0.86533 23 11 C 1S 1.11902 24 1PX 1.02282 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86255 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268414 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850798 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865341 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153942 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862493 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153857 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862499 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268497 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850784 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865334 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862545 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856138 0.000000 0.000000 0.000000 14 C 0.000000 4.280356 0.000000 0.000000 15 H 0.000000 0.000000 0.856134 0.000000 16 H 0.000000 0.000000 0.000000 0.862551 Mulliken charges: 1 1 C -0.268414 2 H 0.149202 3 H 0.134659 4 C -0.153942 5 H 0.137507 6 C -0.153857 7 H 0.137501 8 C -0.268497 9 H 0.149216 10 H 0.134666 11 C -0.280317 12 H 0.137455 13 H 0.143862 14 C -0.280356 15 H 0.143866 16 H 0.137449 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015447 4 C -0.016436 6 C -0.016355 8 C 0.015386 11 C 0.001000 14 C 0.000959 APT charges: 1 1 C -0.219677 2 H 0.122223 3 H 0.154938 4 C -0.194487 5 H 0.154279 6 C -0.194239 7 H 0.154276 8 C -0.219861 9 H 0.122228 10 H 0.154946 11 C -0.303720 12 H 0.150708 13 H 0.135698 14 C -0.303824 15 H 0.135732 16 H 0.150704 Sum of APT charges = -0.00008 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057484 4 C -0.040209 6 C -0.039962 8 C 0.057314 11 C -0.017314 14 C -0.017389 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0005 Z= 0.1478 Tot= 0.5517 N-N= 1.440470860608D+02 E-N=-2.461440893478D+02 KE=-2.102705670198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057665 -1.075210 2 O -0.952667 -0.971429 3 O -0.926214 -0.941258 4 O -0.805968 -0.818327 5 O -0.751848 -0.777570 6 O -0.656493 -0.680200 7 O -0.619266 -0.613091 8 O -0.588267 -0.586496 9 O -0.530480 -0.499584 10 O -0.512341 -0.489802 11 O -0.501746 -0.505150 12 O -0.462272 -0.453805 13 O -0.461054 -0.480598 14 O -0.440236 -0.447722 15 O -0.429252 -0.457701 16 O -0.327549 -0.360856 17 O -0.325335 -0.354730 18 V 0.017314 -0.260071 19 V 0.030666 -0.254560 20 V 0.098258 -0.218325 21 V 0.184947 -0.168039 22 V 0.193653 -0.188132 23 V 0.209692 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211607 26 V 0.218223 -0.178902 27 V 0.224917 -0.243696 28 V 0.229010 -0.244547 29 V 0.234950 -0.245866 30 V 0.238251 -0.189010 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228605 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102705670198D+01 Exact polarizability: 62.760 -0.007 67.157 6.717 0.009 33.556 Approx polarizability: 52.478 -0.010 60.151 7.645 0.008 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 --- -948.5734 -3.3487 -1.3254 -0.1343 -0.0062 2.2074 Low frequencies --- 5.0241 145.1013 200.5240 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5145050 4.9019975 3.6316043 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 -- -948.5734 145.1012 200.5240 Red. masses -- 6.8310 2.0456 4.7245 Frc consts -- 3.6214 0.0254 0.1119 IR Inten -- 15.7404 0.5782 2.1965 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 0.09 -0.09 0.07 0.05 0.05 0.24 0.15 -0.10 2 1 -0.25 -0.07 0.17 0.10 0.12 0.02 0.03 0.10 -0.01 3 1 0.10 0.06 -0.07 0.06 0.04 0.14 0.26 0.14 -0.10 4 6 -0.03 0.11 -0.04 0.01 -0.02 0.05 0.12 0.08 -0.06 5 1 -0.10 -0.05 0.13 0.00 -0.08 0.10 0.22 0.04 -0.12 6 6 -0.03 -0.11 -0.04 -0.01 -0.02 -0.05 -0.12 0.08 0.06 7 1 -0.10 0.05 0.13 0.00 -0.08 -0.10 -0.22 0.04 0.12 8 6 0.33 -0.09 -0.09 -0.07 0.05 -0.05 -0.24 0.15 0.10 9 1 -0.25 0.07 0.17 -0.10 0.12 -0.02 -0.03 0.10 0.01 10 1 0.10 -0.06 -0.07 -0.06 0.04 -0.14 -0.26 0.14 0.10 11 6 -0.31 0.14 0.12 0.07 -0.04 0.16 0.02 -0.21 -0.09 12 1 0.19 -0.05 -0.08 0.02 -0.28 0.37 -0.09 -0.09 -0.12 13 1 0.19 -0.05 -0.08 0.20 0.21 0.29 -0.17 -0.30 -0.09 14 6 -0.31 -0.14 0.12 -0.07 -0.04 -0.16 -0.01 -0.21 0.09 15 1 0.19 0.05 -0.08 -0.20 0.21 -0.30 0.17 -0.30 0.09 16 1 0.19 0.05 -0.08 -0.02 -0.28 -0.37 0.09 -0.09 0.12 4 5 6 A A A Frequencies -- 272.3420 355.0735 406.8799 Red. masses -- 2.6565 2.7484 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6348 1.2539 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 2 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 3 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 5 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 9 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 13 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 14 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 15 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 16 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 7 8 9 A A A Frequencies -- 467.5182 592.4225 662.0160 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 -0.09 0.02 0.08 0.03 -0.09 0.07 0.01 0.01 0.01 2 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 3 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 4 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 5 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 7 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 8 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9498 796.7961 863.1661 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7840 0.0022 9.0547 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 3 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 4 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 -0.03 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 0.03 0.02 -0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 0.06 -0.02 -0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 898.0163 924.2175 927.0609 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8709 26.8002 0.8782 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 2 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 3 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 4 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 5 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 8 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 10 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6869 973.5451 1035.6141 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4530 2.0749 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 0.03 -0.03 -0.02 2 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 -0.39 -0.02 0.12 3 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 -0.19 -0.08 0.27 4 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 -0.01 0.02 0.02 5 1 0.10 0.11 -0.17 0.48 0.03 -0.42 -0.03 0.07 0.00 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 0.01 0.02 -0.02 7 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 0.03 0.07 0.00 8 6 0.01 0.10 -0.03 -0.02 0.02 0.02 -0.03 -0.03 0.02 9 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 0.39 -0.02 -0.12 10 1 0.04 0.11 0.42 0.17 -0.01 -0.05 0.19 -0.07 -0.27 11 6 0.02 0.03 -0.01 0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 0.02 -0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 -0.04 -0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.20 0.02 -0.07 0.04 -0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 0.02 0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8375 1092.3035 1092.6825 Red. masses -- 1.4826 1.2135 1.3313 Frc consts -- 0.9591 0.8530 0.9365 IR Inten -- 10.1522 111.3639 2.1504 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 2 1 -0.15 0.31 -0.10 0.32 0.05 -0.11 0.34 0.14 -0.15 3 1 0.39 -0.05 0.28 0.24 0.04 -0.15 0.33 0.03 -0.10 4 6 0.01 0.06 0.07 0.00 -0.02 -0.02 0.01 0.02 -0.01 5 1 0.04 0.20 -0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 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 0.05 0.00 0.00 0.08 0.04 8 6 -0.01 -0.10 0.04 -0.06 0.02 0.05 0.06 -0.03 -0.03 9 1 0.15 0.31 0.10 0.34 -0.06 -0.12 -0.31 0.13 0.14 10 1 -0.39 -0.05 -0.28 0.26 -0.04 -0.15 -0.31 0.03 0.09 11 6 -0.03 0.00 0.01 -0.05 0.01 0.02 0.08 -0.01 -0.02 12 1 0.13 -0.02 -0.08 0.31 -0.08 -0.16 -0.25 0.09 0.13 13 1 0.20 -0.04 -0.05 0.38 -0.08 -0.11 -0.33 0.01 0.06 14 6 0.03 0.00 -0.01 -0.04 -0.01 0.02 -0.09 -0.01 0.02 15 1 -0.20 -0.04 0.05 0.35 0.08 -0.10 0.36 0.01 -0.07 16 1 -0.13 -0.02 0.08 0.30 0.07 -0.15 0.28 0.09 -0.14 22 23 24 A A A Frequencies -- 1132.4269 1176.4546 1247.8489 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0594 1.0597 IR Inten -- 0.3241 3.2346 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 3 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 4 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 5 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 6 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 0.04 0.00 -0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 0.05 0.01 -0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0770 1306.1302 1324.1638 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1915 0.3229 23.8737 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 2 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 3 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 4 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 0.19 -0.30 0.16 0.00 0.01 -0.01 0.00 0.01 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 9 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 11 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 0.03 0.00 -0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 0.02 0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2316 1388.7061 1443.9651 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4656 4.7919 IR Inten -- 9.6785 15.5363 1.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.03 -0.10 0.07 -0.12 -0.03 -0.08 0.06 2 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 3 1 -0.26 -0.01 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 4 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.21 -0.04 5 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 6 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 0.08 -0.03 0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 0.05 -0.02 -0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8661 1609.6608 2704.6858 Red. masses -- 8.9516 7.0474 1.0872 Frc consts -- 13.6010 10.7585 4.6859 IR Inten -- 1.6020 0.1674 0.7442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 2 1 -0.11 -0.14 -0.02 0.09 0.16 0.09 0.05 0.05 0.14 3 1 -0.05 0.10 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 4 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 5 1 -0.01 -0.02 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 6 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 6 -0.12 -0.15 -0.13 -0.20 -0.19 -0.20 0.00 -0.01 0.01 9 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.01 -0.06 -0.26 -0.39 16 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7071 2711.7490 2735.8112 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4353 10.0235 86.9656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 2 1 0.18 0.16 0.53 0.16 0.16 0.49 -0.01 -0.01 -0.03 3 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 4 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 5 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 8 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 9 1 0.18 -0.16 0.53 -0.17 0.16 -0.49 -0.01 0.01 -0.03 10 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 11 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 -0.02 0.07 -0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0798 2758.4291 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.9021 90.7312 28.1177 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 -0.01 0.00 0.02 0.00 0.01 -0.03 0.02 2 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 3 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 4 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 5 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 6 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.01 -0.01 0.02 8 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 9 1 -0.04 0.03 -0.11 0.02 -0.03 0.07 0.10 -0.13 0.32 10 1 0.02 0.16 -0.01 0.03 0.28 -0.03 0.06 0.50 -0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 0.01 0.02 0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 -0.01 0.01 -0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7508 2771.6700 2774.1306 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1090 24.7854 140.9702 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 0.01 -0.03 0.02 0.01 -0.01 0.01 2 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 3 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 4 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.33 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 6 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 11 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 0.04 -0.11 0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 0.04 0.12 0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 -0.12 0.13 -0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24355 466.80763 734.94720 X 0.99964 -0.00049 0.02686 Y 0.00049 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 339296.2 (Joules/Mol) 81.09373 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.51 391.84 510.87 585.41 (Kelvin) 672.65 852.36 952.49 1025.77 1146.41 1241.90 1292.04 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.17 1911.03 1998.04 2077.54 2310.48 2315.94 3891.43 3897.22 3901.60 3936.22 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 0.128989D-45 -45.889448 -105.664359 Total V=0 0.356942D+14 13.552597 31.206009 Vib (Bot) 0.328617D-58 -58.483310 -134.662798 Vib (Bot) 1 0.139938D+01 0.145935 0.336027 Vib (Bot) 2 0.994172D+00 -0.002538 -0.005845 Vib (Bot) 3 0.708778D+00 -0.149490 -0.344213 Vib (Bot) 4 0.517890D+00 -0.285762 -0.657992 Vib (Bot) 5 0.435839D+00 -0.360674 -0.830482 Vib (Bot) 6 0.361540D+00 -0.441844 -1.017383 Vib (Bot) 7 0.254012D+00 -0.595146 -1.370375 Vib (V=0) 0.909360D+01 0.958736 2.207570 Vib (V=0) 1 0.198602D+01 0.297984 0.686133 Vib (V=0) 2 0.161282D+01 0.207587 0.477987 Vib (V=0) 3 0.136739D+01 0.135893 0.312904 Vib (V=0) 4 0.121987D+01 0.086313 0.198743 Vib (V=0) 5 0.116329D+01 0.065689 0.151254 Vib (V=0) 6 0.111702D+01 0.048060 0.110663 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 0.134296D+06 5.128064 11.807804 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000029987 0.000013730 -0.000014169 2 1 -0.000004818 -0.000000673 0.000002998 3 1 0.000000566 0.000001318 -0.000000390 4 6 0.000022240 -0.000045321 0.000017478 5 1 -0.000004566 -0.000002122 0.000004278 6 6 0.000021742 0.000035798 0.000012319 7 1 -0.000000023 0.000001372 0.000000537 8 6 -0.000021987 -0.000011366 -0.000005433 9 1 -0.000019214 0.000003171 0.000015030 10 1 0.000001794 -0.000002529 -0.000006642 11 6 0.000003333 -0.000031541 -0.000005938 12 1 0.000012790 -0.000002693 -0.000006378 13 1 0.000007429 0.000002568 0.000000185 14 6 0.000001441 0.000040099 -0.000010354 15 1 0.000008077 -0.000000066 -0.000000877 16 1 0.000001183 -0.000001744 -0.000002644 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045321 RMS 0.000014818 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036531 RMS 0.000006631 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 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08287 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39938 0.54359 Eigenvalues --- 0.55799 0.63930 Eigenvectors required to have negative eigenvalues: R4 R12 D2 D1 D17 1 -0.56914 -0.51739 0.21228 0.19266 -0.17148 A17 R7 R17 D20 R3 1 -0.16757 -0.15589 0.15366 -0.15359 0.13787 Angle between quadratic step and forces= 73.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00029231 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R2 2.04454 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.60743 -0.00004 0.00000 -0.00005 -0.00005 2.60738 R4 3.99611 0.00001 0.00000 0.00016 0.00016 3.99626 R5 4.40813 0.00001 0.00000 0.00025 0.00025 4.40839 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.66657 0.00003 0.00000 0.00004 0.00004 2.66661 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.60739 -0.00003 0.00000 -0.00001 -0.00001 2.60738 R10 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R11 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R12 3.99645 0.00000 0.00000 -0.00018 -0.00018 3.99626 R13 4.40760 0.00001 0.00000 0.00079 0.00079 4.40839 R14 4.29877 0.00001 0.00000 0.00110 0.00110 4.29987 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04619 A1 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97862 A2 2.12519 0.00000 0.00000 0.00001 0.00001 2.12521 A3 2.11111 0.00000 0.00000 0.00001 0.00001 2.11113 A4 1.78131 0.00000 0.00000 0.00004 0.00004 1.78134 A5 1.74412 0.00000 0.00000 -0.00011 -0.00011 1.74401 A6 2.09683 0.00000 0.00000 0.00002 0.00002 2.09686 A7 2.10687 0.00000 0.00000 -0.00003 -0.00003 2.10684 A8 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A9 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.10683 0.00000 0.00000 0.00001 0.00001 2.10684 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.12527 0.00000 0.00000 -0.00007 -0.00007 2.12521 A13 2.11118 0.00000 0.00000 -0.00006 -0.00006 2.11113 A14 1.74399 0.00000 0.00000 0.00002 0.00002 1.74401 A15 1.97860 0.00000 0.00000 0.00002 0.00002 1.97862 A16 1.78159 0.00000 0.00000 -0.00025 -0.00025 1.78134 A17 1.42023 0.00000 0.00000 -0.00029 -0.00029 1.41994 A18 1.56368 0.00000 0.00000 0.00032 0.00032 1.56401 A19 1.57208 0.00000 0.00000 0.00000 0.00000 1.57209 A20 1.91789 0.00000 0.00000 0.00001 0.00001 1.91790 A21 2.04309 0.00000 0.00000 -0.00012 -0.00012 2.04297 A22 1.72091 0.00000 0.00000 0.00022 0.00022 1.72113 A23 1.99334 0.00000 0.00000 -0.00009 -0.00009 1.99325 A24 2.11020 0.00000 0.00000 -0.00007 -0.00007 2.11013 A25 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A26 1.91790 0.00000 0.00000 -0.00001 -0.00001 1.91790 A27 1.57189 0.00000 0.00000 0.00019 0.00019 1.57209 A28 1.56415 0.00000 0.00000 -0.00014 -0.00014 1.56401 A29 1.72132 0.00000 0.00000 -0.00019 -0.00019 1.72113 A30 2.04276 0.00000 0.00000 0.00021 0.00021 2.04296 A31 1.28230 0.00000 0.00000 0.00005 0.00005 1.28235 A32 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A33 2.11010 0.00000 0.00000 0.00003 0.00003 2.11013 A34 1.99331 0.00000 0.00000 -0.00007 -0.00007 1.99325 D1 -2.73970 0.00000 0.00000 0.00017 0.00017 -2.73953 D2 0.58413 0.00000 0.00000 0.00012 0.00012 0.58425 D3 -0.01238 0.00000 0.00000 0.00019 0.00019 -0.01219 D4 -2.97174 0.00000 0.00000 0.00015 0.00015 -2.97159 D5 1.91855 0.00000 0.00000 0.00016 0.00016 1.91872 D6 -1.04081 0.00000 0.00000 0.00012 0.00012 -1.04069 D7 3.08739 0.00000 0.00000 0.00047 0.00047 3.08785 D8 0.94317 0.00000 0.00000 0.00037 0.00037 0.94354 D9 -1.05014 0.00000 0.00000 0.00043 0.00043 -1.04971 D10 0.90834 0.00000 0.00000 0.00048 0.00048 0.90882 D11 -1.23587 0.00000 0.00000 0.00038 0.00038 -1.23549 D12 3.05399 0.00000 0.00000 0.00045 0.00045 3.05444 D13 2.96293 0.00000 0.00000 -0.00031 -0.00031 2.96261 D14 0.00031 0.00000 0.00000 -0.00031 -0.00031 0.00000 D15 0.00036 0.00000 0.00000 -0.00036 -0.00036 0.00000 D16 -2.96226 0.00000 0.00000 -0.00035 -0.00035 -2.96261 D17 -0.58385 0.00000 0.00000 -0.00040 -0.00040 -0.58425 D18 2.97171 0.00000 0.00000 -0.00011 -0.00011 2.97159 D19 1.04049 0.00000 0.00000 0.00020 0.00020 1.04069 D20 2.73993 0.00000 0.00000 -0.00040 -0.00040 2.73953 D21 0.01229 0.00000 0.00000 -0.00010 -0.00010 0.01219 D22 -1.91892 0.00000 0.00000 0.00021 0.00021 -1.91871 D23 2.14200 0.00000 0.00000 0.00014 0.00014 2.14214 D24 -1.38478 0.00000 0.00000 -0.00015 -0.00015 -1.38493 D25 -3.05479 0.00000 0.00000 0.00034 0.00034 -3.05445 D26 1.23506 0.00000 0.00000 0.00043 0.00043 1.23549 D27 -0.90923 0.00000 0.00000 0.00041 0.00041 -0.90882 D28 1.04922 0.00000 0.00000 0.00048 0.00048 1.04971 D29 -0.94411 0.00000 0.00000 0.00057 0.00057 -0.94354 D30 -3.08840 0.00000 0.00000 0.00055 0.00055 -3.08785 D31 2.15254 0.00000 0.00000 0.00050 0.00050 2.15304 D32 0.00055 0.00000 0.00000 -0.00055 -0.00055 0.00000 D33 -0.45635 0.00000 0.00000 -0.00042 -0.00042 -0.45678 D34 1.78877 0.00000 0.00000 -0.00030 -0.00030 1.78847 D35 -1.78004 0.00000 0.00000 -0.00038 -0.00038 -1.78043 D36 0.45731 0.00000 0.00000 -0.00053 -0.00053 0.45678 D37 0.00040 0.00000 0.00000 -0.00040 -0.00040 0.00000 D38 2.24552 0.00000 0.00000 -0.00028 -0.00028 2.24525 D39 -1.32329 0.00000 0.00000 -0.00036 -0.00036 -1.32365 D40 1.78060 0.00000 0.00000 -0.00017 -0.00017 1.78043 D41 1.32369 0.00000 0.00000 -0.00004 -0.00004 1.32365 D42 -2.71437 0.00000 0.00000 0.00008 0.00008 -2.71429 D43 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D44 -1.78790 0.00000 0.00000 -0.00057 -0.00057 -1.78847 D45 -2.24480 0.00000 0.00000 -0.00044 -0.00044 -2.24525 D46 0.00032 0.00000 0.00000 -0.00032 -0.00032 0.00000 D47 2.71469 0.00000 0.00000 -0.00040 -0.00040 2.71429 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001018 0.001800 YES RMS Displacement 0.000292 0.001200 YES Predicted change in Energy=-2.783345D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0856 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,14) 2.1146 -DE/DX = 0.0 ! ! R5 R(2,14) 2.3327 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R7 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R8 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0855 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R12 R(8,11) 2.1148 -DE/DX = 0.0 ! ! R13 R(9,11) 2.3324 -DE/DX = 0.0 ! ! R14 R(9,12) 2.2748 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3673 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7646 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9579 -DE/DX = 0.0 ! ! A4 A(3,1,14) 102.0614 -DE/DX = 0.0 ! ! A5 A(4,1,14) 99.9309 -DE/DX = 0.0 ! ! A6 A(1,4,5) 120.1397 -DE/DX = 0.0 ! ! A7 A(1,4,6) 120.7149 -DE/DX = 0.0 ! ! A8 A(5,4,6) 118.3409 -DE/DX = 0.0 ! ! A9 A(4,6,7) 118.3425 -DE/DX = 0.0 ! ! A10 A(4,6,8) 120.7123 -DE/DX = 0.0 ! ! A11 A(7,6,8) 120.1411 -DE/DX = 0.0 ! ! A12 A(6,8,9) 121.7692 -DE/DX = 0.0 ! ! A13 A(6,8,10) 120.9618 -DE/DX = 0.0 ! ! A14 A(6,8,11) 99.9231 -DE/DX = 0.0 ! ! A15 A(9,8,10) 113.3652 -DE/DX = 0.0 ! ! A16 A(10,8,11) 102.0775 -DE/DX = 0.0 ! ! A17 A(8,9,12) 81.3731 -DE/DX = 0.0 ! ! A18 A(8,11,12) 89.5925 -DE/DX = 0.0 ! ! A19 A(8,11,13) 90.0737 -DE/DX = 0.0 ! ! A20 A(8,11,14) 109.887 -DE/DX = 0.0 ! ! A21 A(9,11,13) 117.0603 -DE/DX = 0.0 ! ! A22 A(9,11,14) 98.6008 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2098 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9053 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6489 -DE/DX = 0.0 ! ! A26 A(1,14,11) 109.8878 -DE/DX = 0.0 ! ! A27 A(1,14,15) 90.0628 -DE/DX = 0.0 ! ! A28 A(1,14,16) 89.6189 -DE/DX = 0.0 ! ! A29 A(2,14,11) 98.6241 -DE/DX = 0.0 ! ! A30 A(2,14,15) 117.0414 -DE/DX = 0.0 ! ! A31 A(2,14,16) 73.4703 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.649 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2085 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -156.9731 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 33.4679 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.7095 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -170.2684 -DE/DX = 0.0 ! ! D5 D(14,1,4,5) 109.9251 -DE/DX = 0.0 ! ! D6 D(14,1,4,6) -59.6339 -DE/DX = 0.0 ! ! D7 D(3,1,14,11) 176.8942 -DE/DX = 0.0 ! ! D8 D(3,1,14,15) 54.0398 -DE/DX = 0.0 ! ! D9 D(3,1,14,16) -60.1688 -DE/DX = 0.0 ! ! D10 D(4,1,14,11) 52.0439 -DE/DX = 0.0 ! ! D11 D(4,1,14,15) -70.8104 -DE/DX = 0.0 ! ! D12 D(4,1,14,16) 174.981 -DE/DX = 0.0 ! ! D13 D(1,4,6,7) 169.7633 -DE/DX = 0.0 ! ! D14 D(1,4,6,8) 0.0176 -DE/DX = 0.0 ! ! D15 D(5,4,6,7) 0.0204 -DE/DX = 0.0 ! ! D16 D(5,4,6,8) -169.7253 -DE/DX = 0.0 ! ! D17 D(4,6,8,9) -33.4519 -DE/DX = 0.0 ! ! D18 D(4,6,8,10) 170.2662 -DE/DX = 0.0 ! ! D19 D(4,6,8,11) 59.6157 -DE/DX = 0.0 ! ! D20 D(7,6,8,9) 156.9863 -DE/DX = 0.0 ! ! D21 D(7,6,8,10) 0.7044 -DE/DX = 0.0 ! ! D22 D(7,6,8,11) -109.9461 -DE/DX = 0.0 ! ! D23 D(6,8,9,12) 122.7277 -DE/DX = 0.0 ! ! D24 D(10,8,9,12) -79.342 -DE/DX = 0.0 ! ! D25 D(6,8,11,12) -175.0265 -DE/DX = 0.0 ! ! D26 D(6,8,11,13) 70.7636 -DE/DX = 0.0 ! ! D27 D(6,8,11,14) -52.0951 -DE/DX = 0.0 ! ! D28 D(10,8,11,12) 60.1162 -DE/DX = 0.0 ! ! D29 D(10,8,11,13) -54.0937 -DE/DX = 0.0 ! ! D30 D(10,8,11,14) -176.9525 -DE/DX = 0.0 ! ! D31 D(8,9,11,12) 123.3314 -DE/DX = 0.0 ! ! D32 D(8,11,14,1) 0.0315 -DE/DX = 0.0 ! ! D33 D(8,11,14,2) -26.1471 -DE/DX = 0.0 ! ! D34 D(8,11,14,15) 102.4889 -DE/DX = 0.0 ! ! D35 D(8,11,14,16) -101.9891 -DE/DX = 0.0 ! ! D36 D(9,11,14,1) 26.2017 -DE/DX = 0.0 ! ! D37 D(9,11,14,2) 0.0231 -DE/DX = 0.0 ! ! D38 D(9,11,14,15) 128.659 -DE/DX = 0.0 ! ! D39 D(9,11,14,16) -75.8189 -DE/DX = 0.0 ! ! D40 D(12,11,14,1) 102.0207 -DE/DX = 0.0 ! ! D41 D(12,11,14,2) 75.8421 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5219 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) 0.0001 -DE/DX = 0.0 ! ! D44 D(13,11,14,1) -102.439 -DE/DX = 0.0 ! ! D45 D(13,11,14,2) -128.6176 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0183 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5404 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-283|Freq|RPM6|ZDO|C6H10|HRC115|28-Jan-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,0.3137594455,-1.9190761056,-0.0114407371|H,0.61 88061961,-1.5489691321,0.9624180653|H,0.4293690042,-2.9893908985,-0.11 92248061|C,-0.5590144358,-1.2149180763,-0.8153433688|H,-1.1366836272,- 1.732550786,-1.5806762436|C,-0.5602320724,0.1961681809,-0.8150667773|H ,-1.1390577251,0.7131294758,-1.5799796345|C,0.3115809145,0.9014507069, -0.0111485689|H,0.61780127,0.5314018541,0.9623536463|H,0.4254211071,1. 9719943151,-0.1184836139|C,2.1560715034,0.1834331736,-0.7559998137|H,2 .6749964505,0.7402383559,0.0141424391|H,2.0012680975,0.7352960094,-1.6 752809943|C,2.1572582551,-1.1983403866,-0.7556130098|H,2.003696444,-1. 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Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Jan 28 13:58:32 2018.