Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7120. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 06-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.22257 1.04328 0. C -2.52912 0.18166 0.79869 C -0.51467 0.585 0.03388 C -0.27784 1.93085 0.0402 C -1.96344 2.96086 0.80977 C -2.94312 2.44398 0.00825 H -0.14745 -0.06295 0.81838 H -2.09159 0.4826 1.74453 H -2.61669 -0.89056 0.68865 H -3.40961 3.05557 -0.76353 H -3.88578 0.66745 -0.7793 H 0.3172 2.39603 0.81747 H -0.35989 2.51961 -0.86645 H -1.65049 3.99368 0.72112 H -1.69636 2.51202 1.76224 H -0.81667 0.06674 -0.86721 Add virtual bond connecting atoms C2 and C3 Dist= 4.14D+00. Add virtual bond connecting atoms C5 and C4 Dist= 4.01D+00. Add virtual bond connecting atoms H8 and H7 Dist= 4.20D+00. Add virtual bond connecting atoms H15 and H12 Dist= 4.21D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3642 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4283 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0901 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1922 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0847 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0814 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3665 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0817 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0825 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.12 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0838 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0841 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3673 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0828 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0863 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0896 calculate D2E/DX2 analytically ! ! R17 R(7,8) 2.2215 calculate D2E/DX2 analytically ! ! R18 R(12,15) 2.2272 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 121.0998 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.6646 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 117.467 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 98.4318 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 122.7036 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 121.6999 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 83.2527 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 102.7879 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 113.3585 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8072 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 87.0608 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 86.9026 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 121.8528 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 121.5821 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 114.3074 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 110.0214 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 121.4114 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 121.1884 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 88.1465 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 88.8284 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.0934 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9761 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 101.7652 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 85.5296 calculate D2E/DX2 analytically ! ! A25 A(6,5,14) 121.3105 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 122.275 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 113.2561 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.9507 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 117.5537 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 120.6498 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 81.8454 calculate D2E/DX2 analytically ! ! A32 A(2,8,7) 85.4885 calculate D2E/DX2 analytically ! ! A33 A(4,12,15) 80.2246 calculate D2E/DX2 analytically ! ! A34 A(5,15,12) 82.6375 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.1814 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 28.1837 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -169.9472 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 110.5225 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) -162.1124 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) -0.2433 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.5579 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 170.0947 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) -169.4639 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) 0.073 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 51.3787 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 174.2784 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -71.1673 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -70.7937 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 52.106 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 166.6603 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 176.7146 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -60.3857 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) 54.1686 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,7) -118.3515 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,7) -22.6407 calculate D2E/DX2 analytically ! ! D22 D(9,2,8,7) 78.4107 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.7543 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 101.2517 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,13) -100.4988 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) -98.4298 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,12) 2.0675 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,13) 160.317 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 99.6132 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,12) -159.8894 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) -1.6399 calculate D2E/DX2 analytically ! ! D32 D(2,3,7,8) -22.7409 calculate D2E/DX2 analytically ! ! D33 D(4,3,7,8) 88.8241 calculate D2E/DX2 analytically ! ! D34 D(16,3,7,8) -108.0053 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -52.8738 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,14) -178.0163 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,15) 69.1373 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) -175.7756 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,14) 59.0819 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,15) -53.7645 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 70.0707 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) -55.0718 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,15) -167.9182 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,15) -88.9816 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,15) 23.4519 calculate D2E/DX2 analytically ! ! D46 D(13,4,12,15) 111.3382 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 60.7982 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) -108.4152 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 171.2436 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,10) 2.0301 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) -30.2038 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,10) 160.5827 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,12) 23.3007 calculate D2E/DX2 analytically ! ! D54 D(6,5,15,12) 122.2838 calculate D2E/DX2 analytically ! ! D55 D(14,5,15,12) -77.5944 calculate D2E/DX2 analytically ! ! D56 D(3,7,8,2) 51.5024 calculate D2E/DX2 analytically ! ! D57 D(4,12,15,5) -51.5137 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 -3.222566 1.043277 0.000000 2 6 0 -2.529121 0.181657 0.798693 3 6 0 -0.514673 0.585004 0.033881 4 6 0 -0.277836 1.930854 0.040196 5 6 0 -1.963438 2.960857 0.809768 6 6 0 -2.943123 2.443978 0.008247 7 1 0 -0.147450 -0.062946 0.818381 8 1 0 -2.091593 0.482602 1.744528 9 1 0 -2.616692 -0.890556 0.688648 10 1 0 -3.409609 3.055572 -0.763534 11 1 0 -3.885777 0.667446 -0.779303 12 1 0 0.317195 2.396031 0.817470 13 1 0 -0.359887 2.519609 -0.866449 14 1 0 -1.650486 3.993683 0.721116 15 1 0 -1.696364 2.512016 1.762235 16 1 0 -0.816666 0.066743 -0.867211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.364245 0.000000 3 C 2.746606 2.192174 0.000000 4 C 3.075848 2.950134 1.366544 0.000000 5 C 2.432743 2.836207 2.888875 2.120000 0.000000 6 C 1.428328 2.431933 3.058400 2.714419 1.367254 7 H 3.368949 2.394280 1.081726 2.144251 3.527219 8 H 2.153331 1.084713 2.328836 2.879565 2.651782 9 H 2.140334 1.081397 2.650374 3.721705 3.908298 10 H 2.160394 3.387506 3.888474 3.423299 2.139079 11 H 1.090143 2.136955 3.468776 3.909606 3.388254 12 H 3.876610 3.606289 2.141456 1.083793 2.349548 13 H 3.335449 3.597818 2.139451 1.084145 2.361309 14 H 3.419991 3.912743 3.658067 2.569647 1.082833 15 H 2.755351 2.655649 2.845519 2.305513 1.086269 16 H 2.737522 2.391849 1.082479 2.142110 3.535992 6 7 8 9 10 6 C 0.000000 7 H 3.841454 0.000000 8 H 2.754409 2.221500 0.000000 9 H 3.418862 2.607475 1.810021 0.000000 10 H 1.089634 4.782185 3.827233 4.278957 0.000000 11 H 2.159837 4.130515 3.102094 2.488539 2.435186 12 H 3.359585 2.502491 3.212928 4.407487 4.101663 13 H 2.728355 3.090853 3.737031 4.375011 3.098169 14 H 2.140252 4.327218 3.683699 4.978996 2.485709 15 H 2.153024 3.149670 2.067617 3.684710 3.100028 16 H 3.307490 1.818211 2.935908 2.564608 3.958182 11 12 13 14 15 11 H 0.000000 12 H 4.816914 0.000000 13 H 3.983717 1.819147 0.000000 14 H 4.279210 2.536443 2.521686 0.000000 15 H 3.828235 2.227208 2.948933 1.811455 0.000000 16 H 3.128580 3.090206 2.495035 4.317279 3.696920 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.373395 -0.470068 -0.291752 2 6 0 -0.679951 -1.331689 0.506941 3 6 0 1.334497 -0.928345 -0.257871 4 6 0 1.571336 0.417505 -0.251556 5 6 0 -0.114265 1.447510 0.518016 6 6 0 -1.093951 0.930632 -0.283505 7 1 0 1.701719 -1.576295 0.526629 8 1 0 -0.242423 -1.030745 1.452776 9 1 0 -0.767524 -2.403902 0.396896 10 1 0 -1.560436 1.542227 -1.055286 11 1 0 -2.036607 -0.845899 -1.071055 12 1 0 2.166367 0.882681 0.525718 13 1 0 1.489285 1.006260 -1.158201 14 1 0 0.198688 2.480336 0.429364 15 1 0 0.152808 0.998669 1.470483 16 1 0 1.032503 -1.446605 -1.158963 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3792054 3.8260452 2.4347797 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.595341243225 -0.888300564597 -0.551331337641 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.284921986279 -2.516527909290 0.957979696612 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.521833923331 -1.754316941140 -0.487305526532 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.969393930011 0.788970457689 -0.475371906003 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.215929970109 2.735397724103 0.978908413534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.067267445165 1.758640109321 -0.535746766223 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.215783408285 -2.978765790742 0.995184624716 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.458113233723 -1.947825233533 2.745348813510 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.450409534545 -4.542716644204 0.750024784319 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -2.948796894627 2.914386292368 -1.994201490787 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.848629222135 -1.598516778782 -2.024000582177 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 4.093840576261 1.668026291808 0.993463084209 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.814341296577 1.901556346207 -2.188682655753 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 0.375465857714 4.687155323722 0.811380412401 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 0.288765767099 1.887210573761 2.778810194145 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 1.951148727705 -2.733687637120 -2.190122627067 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 143.9338653072 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) = 0.111706229627 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.0053 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=1.66D-02 Max=1.20D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.96D-03 Max=3.12D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=5.31D-04 Max=5.71D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=1.06D-04 Max=9.47D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.67D-05 Max=1.24D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.82D-06 Max=2.14D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=6.16D-07 Max=5.23D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 45 RMS=1.18D-07 Max=1.17D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 13 RMS=2.11D-08 Max=1.63D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=3.22D-09 Max=1.95D-08 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 -- -1.05933 -0.95554 -0.93049 -0.80540 -0.75231 Alpha occ. eigenvalues -- -0.65835 -0.62029 -0.58882 -0.53382 -0.51415 Alpha occ. eigenvalues -- -0.50466 -0.46119 -0.45863 -0.43972 -0.42886 Alpha occ. eigenvalues -- -0.33408 -0.32612 Alpha virt. eigenvalues -- 0.01613 0.03486 0.09566 0.18048 0.19484 Alpha virt. eigenvalues -- 0.20994 0.21322 0.21657 0.21933 0.22320 Alpha virt. eigenvalues -- 0.22867 0.23603 0.23696 0.23932 0.24549 Alpha virt. eigenvalues -- 0.24569 0.24920 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05933 -0.95554 -0.93049 -0.80540 -0.75231 1 1 C 1S 0.41497 -0.32493 -0.27407 -0.27012 0.18602 2 1PX 0.09877 -0.00455 -0.04240 0.10544 -0.04502 3 1PY 0.04474 -0.04564 0.22223 -0.23345 -0.10659 4 1PZ 0.06147 -0.02086 -0.06609 0.18016 -0.00118 5 2 C 1S 0.34504 -0.14280 -0.46255 0.36764 0.02637 6 1PX -0.02073 0.10425 0.04881 0.04582 -0.15169 7 1PY 0.10602 -0.06366 -0.00242 -0.09681 0.05337 8 1PZ -0.05867 0.04534 0.06015 0.11963 -0.06369 9 3 C 1S 0.27539 0.49644 -0.15828 -0.13443 -0.40719 10 1PX -0.03191 0.06727 0.03564 -0.06242 0.02513 11 1PY 0.07377 0.14517 0.06000 -0.06391 0.28458 12 1PZ 0.01265 -0.00323 -0.00811 0.05863 -0.00096 13 4 C 1S 0.28251 0.51579 0.06386 -0.11187 0.40819 14 1PX -0.05675 0.01345 -0.01977 -0.03547 0.08341 15 1PY -0.05338 -0.14564 0.10121 0.09699 0.27191 16 1PZ 0.01304 -0.00347 0.01220 0.06214 -0.00166 17 5 C 1S 0.35725 -0.05877 0.47464 0.35975 -0.04427 18 1PX -0.05777 0.11883 -0.06462 0.08310 0.16503 19 1PY -0.08888 0.01869 0.01901 0.07095 -0.00478 20 1PZ -0.06045 0.03276 -0.06369 0.12488 0.05022 21 6 C 1S 0.41886 -0.27637 0.31342 -0.28055 -0.17447 22 1PX 0.07750 0.03524 0.11977 0.18453 -0.01142 23 1PY -0.07760 0.07435 0.18077 0.16618 -0.11970 24 1PZ 0.06145 -0.00874 0.06867 0.18064 -0.01658 25 7 H 1S 0.11295 0.20005 -0.09529 -0.02060 -0.29168 26 8 H 1S 0.16078 -0.02479 -0.17279 0.23536 -0.05259 27 9 H 1S 0.11846 -0.04068 -0.22095 0.21685 -0.01367 28 10 H 1S 0.13850 -0.11098 0.14381 -0.19217 -0.10945 29 11 H 1S 0.13688 -0.13273 -0.12663 -0.18663 0.12307 30 12 H 1S 0.11646 0.21400 0.05663 -0.00580 0.29030 31 13 H 1S 0.12174 0.20014 0.06045 -0.04905 0.27295 32 14 H 1S 0.12452 -0.00118 0.22459 0.21392 0.00875 33 15 H 1S 0.16554 0.00587 0.17162 0.23434 0.03310 34 16 H 1S 0.11821 0.18620 -0.09723 -0.06166 -0.27283 6 7 8 9 10 O O O O O Eigenvalues -- -0.65835 -0.62029 -0.58882 -0.53382 -0.51415 1 1 C 1S -0.27791 0.00201 0.02043 -0.01508 -0.02680 2 1PX 0.09921 -0.18251 -0.18692 -0.11032 -0.16746 3 1PY 0.13931 -0.27143 0.07961 0.31254 0.00359 4 1PZ 0.11680 -0.23362 -0.13761 -0.17278 -0.10161 5 2 C 1S 0.24294 0.05736 -0.00469 -0.00460 0.02273 6 1PX 0.12838 -0.08872 0.06375 0.23844 0.00027 7 1PY -0.15447 -0.33368 -0.11947 -0.08955 -0.14369 8 1PZ 0.24689 -0.16141 0.15328 0.29616 0.13522 9 3 C 1S -0.14437 0.02132 -0.00427 -0.02306 0.01268 10 1PX -0.00787 -0.01079 0.18183 -0.15509 -0.00090 11 1PY 0.10303 -0.08925 -0.07968 -0.18112 0.56035 12 1PZ 0.03487 -0.13825 0.42892 -0.21934 -0.04743 13 4 C 1S 0.14770 0.00524 -0.00305 -0.02308 0.01844 14 1PX 0.04506 0.01620 0.20084 -0.08025 -0.19767 15 1PY 0.08901 0.07961 0.00924 0.22462 -0.52382 16 1PZ -0.05744 -0.13666 0.42986 -0.21206 -0.03305 17 5 C 1S -0.24071 0.06514 -0.01284 -0.00427 0.04102 18 1PX -0.17102 0.04797 0.10074 0.25646 -0.00528 19 1PY -0.08128 0.35049 0.08128 0.00152 -0.02651 20 1PZ -0.25786 -0.14978 0.15234 0.29161 0.17716 21 6 C 1S 0.27889 -0.00570 0.03025 -0.02066 -0.00732 22 1PX -0.03654 -0.06313 -0.20834 -0.22330 -0.10864 23 1PY 0.17537 0.31925 0.00659 -0.24584 0.04874 24 1PZ -0.12258 -0.22531 -0.14311 -0.17607 -0.02964 25 7 H 1S -0.08328 -0.02038 0.28013 -0.06696 -0.26185 26 8 H 1S 0.24011 -0.15403 0.10451 0.23602 0.07461 27 9 H 1S 0.19492 0.25914 0.06477 0.03326 0.10083 28 10 H 1S 0.25967 0.23582 0.14694 0.05205 0.06816 29 11 H 1S -0.25340 0.24367 0.13576 0.05563 0.11468 30 12 H 1S 0.07372 -0.03028 0.28249 -0.06466 -0.25004 31 13 H 1S 0.13135 0.11239 -0.24193 0.19948 -0.17312 32 14 H 1S -0.18596 0.26746 0.05851 0.04263 -0.01561 33 15 H 1S -0.24684 -0.14829 0.09979 0.22903 0.14063 34 16 H 1S -0.11894 0.12267 -0.24209 0.20411 -0.16321 11 12 13 14 15 O O O O O Eigenvalues -- -0.50466 -0.46119 -0.45863 -0.43972 -0.42886 1 1 C 1S 0.05571 -0.06441 -0.03654 0.04977 0.02028 2 1PX 0.12001 0.17271 0.37571 0.05803 -0.12420 3 1PY -0.02705 -0.04097 0.07600 0.40364 0.02205 4 1PZ 0.20914 0.26506 -0.22137 0.17201 -0.13344 5 2 C 1S 0.05584 0.04510 0.01225 0.00644 -0.00469 6 1PX 0.00371 -0.18455 0.25612 -0.10564 0.11987 7 1PY 0.47762 -0.00097 -0.07886 -0.30835 0.05111 8 1PZ 0.12587 -0.25075 -0.28895 -0.04988 0.21764 9 3 C 1S 0.02155 0.00606 -0.01523 0.00739 -0.00248 10 1PX 0.00152 -0.03811 -0.30408 0.16030 -0.16088 11 1PY 0.09591 -0.00891 0.09730 0.05669 0.03361 12 1PZ 0.03059 -0.29373 0.12661 -0.04110 -0.38484 13 4 C 1S -0.01525 0.00070 -0.01605 0.00239 0.00223 14 1PX -0.02724 0.17187 -0.28748 0.13787 0.16477 15 1PY -0.09653 -0.02132 0.00382 -0.11061 -0.02948 16 1PZ -0.04501 0.20405 0.24356 -0.03328 0.38735 17 5 C 1S -0.04527 -0.04706 -0.00645 0.00733 0.00465 18 1PX 0.17107 0.03946 0.33285 0.00385 -0.09559 19 1PY 0.46204 -0.05516 -0.04245 0.33703 0.08087 20 1PZ -0.06336 0.34645 -0.17222 -0.05357 -0.21762 21 6 C 1S -0.06087 0.07660 -0.00990 0.04793 -0.02078 22 1PX -0.17242 -0.28890 0.21339 -0.09490 0.13080 23 1PY 0.05440 0.10872 -0.18250 -0.39817 -0.00773 24 1PZ -0.21556 -0.14031 -0.32705 0.18305 0.12892 25 7 H 1S -0.01595 -0.18282 -0.06189 -0.00763 -0.29232 26 8 H 1S 0.18804 -0.20020 -0.11961 -0.16304 0.17770 27 9 H 1S -0.33318 0.05920 0.07623 0.26876 -0.07025 28 10 H 1S 0.15618 0.27426 0.02257 -0.23389 -0.14507 29 11 H 1S -0.12587 -0.26371 -0.10170 -0.22062 0.15498 30 12 H 1S -0.07068 0.19330 0.01329 0.00123 0.29402 31 13 H 1S -0.00923 -0.16259 -0.13329 -0.03359 -0.28784 32 14 H 1S 0.34394 -0.08249 0.05214 0.27589 0.05769 33 15 H 1S -0.15314 0.22842 -0.03815 -0.17261 -0.17464 34 16 H 1S -0.05142 0.20837 -0.04157 -0.02638 0.28440 16 17 18 19 20 O O V V V Eigenvalues -- -0.33408 -0.32612 0.01613 0.03486 0.09566 1 1 C 1S -0.00416 -0.00358 0.00366 0.01722 -0.05209 2 1PX 0.39558 0.05915 -0.21716 -0.36130 0.30849 3 1PY -0.04250 -0.02389 -0.00534 0.05671 -0.06002 4 1PZ -0.37913 -0.01246 0.18710 0.30075 -0.29076 5 2 C 1S 0.06588 0.00261 0.06473 -0.00385 -0.03643 6 1PX 0.42136 -0.27143 0.48084 0.15062 -0.34095 7 1PY 0.07018 -0.01146 0.04078 -0.00167 -0.02203 8 1PZ -0.19584 0.20310 -0.28649 -0.09971 0.18087 9 3 C 1S -0.06902 -0.02443 -0.04243 0.04564 0.04435 10 1PX 0.22342 0.49815 0.27283 -0.47734 -0.33895 11 1PY 0.04523 -0.04265 -0.00650 0.03495 0.01737 12 1PZ -0.05876 -0.20945 -0.11146 0.18921 0.13938 13 4 C 1S -0.02392 -0.07786 -0.02396 -0.06787 -0.05486 14 1PX 0.44680 0.23155 0.06331 0.50835 0.34101 15 1PY -0.12317 -0.12924 -0.03370 -0.15841 -0.10997 16 1PZ -0.20043 -0.08153 -0.03202 -0.21385 -0.14923 17 5 C 1S -0.00441 0.07486 0.06744 0.02645 0.04631 18 1PX -0.26842 0.32823 0.43770 0.01911 0.33499 19 1PY 0.12528 -0.20118 -0.21430 -0.02409 -0.15911 20 1PZ 0.21419 -0.16866 -0.29253 -0.00973 -0.19505 21 6 C 1S -0.00492 -0.00550 0.00723 -0.01644 0.05419 22 1PX 0.04807 0.38268 -0.29116 0.27219 -0.31132 23 1PY 0.00889 -0.11188 0.10679 -0.05035 0.06334 24 1PZ 0.00684 -0.37779 0.26478 -0.22422 0.30021 25 7 H 1S -0.03798 0.01580 -0.03413 -0.04292 0.00065 26 8 H 1S 0.07126 0.05627 -0.00143 -0.06385 0.01440 27 9 H 1S -0.03834 0.01259 -0.00554 0.00103 -0.01944 28 10 H 1S -0.02630 0.03895 0.02664 0.01439 -0.00175 29 11 H 1S 0.04388 -0.02455 0.02970 -0.00377 0.00503 30 12 H 1S 0.02141 -0.04066 -0.05318 0.03379 -0.00429 31 13 H 1S 0.03573 -0.06669 -0.04410 0.02374 -0.00196 32 14 H 1S 0.01902 -0.03182 -0.00903 0.00307 0.01999 33 15 H 1S 0.05745 0.07638 -0.02584 0.06462 -0.01421 34 16 H 1S -0.07043 0.02488 -0.03046 -0.03324 -0.00128 21 22 23 24 25 V V V V V Eigenvalues -- 0.18048 0.19484 0.20994 0.21322 0.21657 1 1 C 1S 0.18713 0.03355 0.02975 0.01416 -0.22151 2 1PX 0.08347 0.26143 0.00135 -0.01668 -0.05451 3 1PY 0.57084 -0.10350 -0.02145 -0.02639 0.17050 4 1PZ -0.02679 0.29399 0.00690 0.00147 -0.08845 5 2 C 1S 0.02163 -0.11410 -0.02363 -0.03977 0.13445 6 1PX -0.06118 0.19191 0.00081 -0.00346 -0.02717 7 1PY 0.21593 -0.09671 -0.04740 -0.01231 0.42067 8 1PZ -0.00127 0.30377 -0.01678 -0.02127 0.05043 9 3 C 1S 0.00760 0.00630 -0.02549 0.16089 0.02339 10 1PX 0.00245 -0.00763 -0.15675 0.04304 -0.00724 11 1PY 0.01163 -0.00399 0.04362 0.61585 0.00485 12 1PZ 0.00147 -0.00587 -0.38930 0.01655 -0.04969 13 4 C 1S -0.00601 0.00581 -0.02491 -0.14751 0.01352 14 1PX 0.00263 -0.00836 -0.17847 0.17545 0.00499 15 1PY 0.01238 0.00484 0.00336 0.60151 0.03817 16 1PZ 0.00010 -0.00608 -0.40719 -0.02295 -0.05576 17 5 C 1S -0.02381 -0.11996 -0.02529 0.03838 0.15462 18 1PX 0.14759 0.21768 0.02194 0.01258 -0.20815 19 1PY 0.18453 0.00765 0.04547 0.01863 -0.39678 20 1PZ 0.01284 0.31889 -0.01476 0.02251 0.02996 21 6 C 1S -0.18184 0.05008 0.03228 0.00252 -0.26593 22 1PX 0.15214 0.28882 0.01023 0.01408 -0.13320 23 1PY 0.55983 -0.02139 0.02048 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0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11591 17 5 C 1S 0.00000 1.12360 18 1PX 0.00000 0.00000 0.98764 19 1PY 0.00000 0.00000 0.00000 1.09011 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06741 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10174 22 1PX 0.00000 0.99952 23 1PY 0.00000 0.00000 1.00197 24 1PZ 0.00000 0.00000 0.00000 1.05128 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86189 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84840 27 9 H 1S 0.00000 0.86292 28 10 H 1S 0.00000 0.00000 0.86232 29 11 H 1S 0.00000 0.00000 0.00000 0.86316 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86165 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85522 32 14 H 1S 0.00000 0.86404 33 15 H 1S 0.00000 0.00000 0.84905 34 16 H 1S 0.00000 0.00000 0.00000 0.85478 Gross orbital populations: 1 1 1 C 1S 1.10114 2 1PX 1.01438 3 1PY 0.98083 4 1PZ 1.04532 5 2 C 1S 1.12366 6 1PX 1.00096 7 1PY 1.08551 8 1PZ 1.07131 9 3 C 1S 1.11877 10 1PX 1.02441 11 1PY 1.02774 12 1PZ 1.11738 13 4 C 1S 1.11785 14 1PX 1.02496 15 1PY 1.02319 16 1PZ 1.11591 17 5 C 1S 1.12360 18 1PX 0.98764 19 1PY 1.09011 20 1PZ 1.06741 21 6 C 1S 1.10174 22 1PX 0.99952 23 1PY 1.00197 24 1PZ 1.05128 25 7 H 1S 0.86189 26 8 H 1S 0.84840 27 9 H 1S 0.86292 28 10 H 1S 0.86232 29 11 H 1S 0.86316 30 12 H 1S 0.86165 31 13 H 1S 0.85522 32 14 H 1S 0.86404 33 15 H 1S 0.84905 34 16 H 1S 0.85478 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.141677 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.281430 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.288296 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281914 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268760 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.154504 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.861885 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.848405 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.862920 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862317 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.863156 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861647 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.855221 0.000000 0.000000 0.000000 14 H 0.000000 0.864037 0.000000 0.000000 15 H 0.000000 0.000000 0.849052 0.000000 16 H 0.000000 0.000000 0.000000 0.854781 Mulliken charges: 1 1 C -0.141677 2 C -0.281430 3 C -0.288296 4 C -0.281914 5 C -0.268760 6 C -0.154504 7 H 0.138115 8 H 0.151595 9 H 0.137080 10 H 0.137683 11 H 0.136844 12 H 0.138353 13 H 0.144779 14 H 0.135963 15 H 0.150948 16 H 0.145219 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004832 2 C 0.007246 3 C -0.004962 4 C 0.001218 5 C 0.018151 6 C -0.016821 APT charges: 1 1 C -0.141677 2 C -0.281430 3 C -0.288296 4 C -0.281914 5 C -0.268760 6 C -0.154504 7 H 0.138115 8 H 0.151595 9 H 0.137080 10 H 0.137683 11 H 0.136844 12 H 0.138353 13 H 0.144779 14 H 0.135963 15 H 0.150948 16 H 0.145219 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.004832 2 C 0.007246 3 C -0.004962 4 C 0.001218 5 C 0.018151 6 C -0.016821 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4258 Y= -0.0300 Z= 0.1456 Tot= 0.4510 N-N= 1.439338653072D+02 E-N=-2.458713116074D+02 KE=-2.102947420907D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.059331 -1.075681 2 O -0.955540 -0.973161 3 O -0.930492 -0.942987 4 O -0.805404 -0.817285 5 O -0.752309 -0.778077 6 O -0.658347 -0.680830 7 O -0.620288 -0.613031 8 O -0.588824 -0.586519 9 O -0.533824 -0.500880 10 O -0.514154 -0.491443 11 O -0.504658 -0.503953 12 O -0.461188 -0.479464 13 O -0.458628 -0.451725 14 O -0.439724 -0.447491 15 O -0.428855 -0.458607 16 O -0.334078 -0.359546 17 O -0.326124 -0.354057 18 V 0.016129 -0.261805 19 V 0.034857 -0.253003 20 V 0.095661 -0.218797 21 V 0.180477 -0.172753 22 V 0.194844 -0.195786 23 V 0.209936 -0.237512 24 V 0.213217 -0.155404 25 V 0.216565 -0.202925 26 V 0.219331 -0.170365 27 V 0.223203 -0.244239 28 V 0.228668 -0.244677 29 V 0.236035 -0.241301 30 V 0.236956 -0.193232 31 V 0.239319 -0.205023 32 V 0.245486 -0.208856 33 V 0.245693 -0.219962 34 V 0.249199 -0.209130 Total kinetic energy from orbitals=-2.102947420907D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 46.114 1.866 58.272 10.462 -2.165 25.448 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 -0.000009176 0.000027622 0.000005194 2 6 -0.011287002 -0.002242888 0.004283923 3 6 0.011263241 0.002256520 -0.004350156 4 6 0.012359143 -0.007497353 -0.005579966 5 6 -0.012363041 0.007549357 0.005612051 6 6 0.000015186 0.000000793 -0.000023880 7 1 0.000025645 -0.000001178 0.000015667 8 1 0.000016591 -0.000023166 -0.000009161 9 1 -0.000008626 -0.000010715 0.000010695 10 1 -0.000000462 0.000007841 0.000015429 11 1 0.000003593 -0.000017768 0.000001424 12 1 -0.000015386 -0.000018551 -0.000006990 13 1 -0.000007576 -0.000020669 -0.000015571 14 1 0.000016767 -0.000014960 0.000002923 15 1 -0.000009319 -0.000007063 0.000004415 16 1 0.000000420 0.000012177 0.000034003 ------------------------------------------------------------------- Cartesian Forces: Max 0.012363041 RMS 0.004039107 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011326968 RMS 0.001635812 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 --- -0.04344 0.00167 0.00637 0.00725 0.00956 Eigenvalues --- 0.01163 0.01242 0.01693 0.01812 0.02026 Eigenvalues --- 0.02066 0.02442 0.02472 0.02570 0.02871 Eigenvalues --- 0.03204 0.03786 0.03848 0.04060 0.04103 Eigenvalues --- 0.04394 0.04957 0.05582 0.05650 0.08353 Eigenvalues --- 0.10719 0.10930 0.12333 0.22341 0.22431 Eigenvalues --- 0.24376 0.24724 0.26438 0.26908 0.26949 Eigenvalues --- 0.27226 0.27381 0.27736 0.39504 0.58052 Eigenvalues --- 0.58539 0.66721 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 0.54221 0.51870 -0.17165 0.17116 0.16701 D2 D52 D5 D46 A34 1 -0.15939 0.14484 -0.13746 -0.13325 0.12448 RFO step: Lambda0=4.551111336D-03 Lambda=-1.57241352D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02007276 RMS(Int)= 0.00092562 Iteration 2 RMS(Cart)= 0.00068432 RMS(Int)= 0.00056647 Iteration 3 RMS(Cart)= 0.00000047 RMS(Int)= 0.00056647 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57805 0.00055 0.00000 0.02788 0.02798 2.60603 R2 2.69915 0.00091 0.00000 -0.03535 -0.03510 2.66405 R3 2.06007 0.00000 0.00000 -0.00070 -0.00070 2.05937 R4 4.14261 0.00944 0.00000 -0.14667 -0.14683 3.99578 R5 2.04981 0.00009 0.00000 0.00037 0.00073 2.05054 R6 2.04354 0.00001 0.00000 0.00062 0.00062 2.04417 R7 2.58239 -0.00092 0.00000 0.03034 0.03009 2.61248 R8 2.04417 -0.00026 0.00000 0.00056 0.00044 2.04461 R9 2.04559 -0.00003 0.00000 0.00075 0.00075 2.04634 R10 4.00622 0.01133 0.00000 -0.07586 -0.07600 3.93022 R11 2.04807 -0.00029 0.00000 -0.00073 -0.00082 2.04725 R12 2.04874 0.00000 0.00000 0.00005 0.00005 2.04878 R13 2.58373 0.00038 0.00000 0.02662 0.02677 2.61050 R14 2.04626 -0.00001 0.00000 -0.00020 -0.00020 2.04606 R15 2.05275 -0.00002 0.00000 -0.00033 -0.00022 2.05253 R16 2.05911 -0.00001 0.00000 -0.00054 -0.00054 2.05857 R17 4.19803 0.00287 0.00000 0.08420 0.08419 4.28222 R18 4.20881 0.00356 0.00000 0.08921 0.08921 4.29803 A1 2.11359 0.00033 0.00000 -0.00869 -0.00898 2.10461 A2 2.10599 -0.00020 0.00000 -0.00929 -0.00918 2.09682 A3 2.05019 -0.00009 0.00000 0.01644 0.01659 2.06677 A4 1.71796 0.00129 0.00000 0.02573 0.02615 1.74411 A5 2.14158 0.00014 0.00000 -0.01272 -0.01566 2.12592 A6 2.12406 0.00007 0.00000 -0.01213 -0.01251 2.11155 A7 1.45303 -0.00166 0.00000 0.06964 0.07017 1.52320 A8 1.79399 -0.00024 0.00000 -0.01447 -0.01462 1.77937 A9 1.97848 -0.00008 0.00000 0.00104 0.00053 1.97901 A10 1.91650 -0.00040 0.00000 0.00004 -0.00016 1.91634 A11 1.51950 -0.00115 0.00000 0.04165 0.04188 1.56137 A12 1.51674 0.00079 0.00000 0.05451 0.05512 1.57185 A13 2.12673 0.00069 0.00000 -0.01455 -0.01521 2.11153 A14 2.12201 -0.00051 0.00000 -0.01513 -0.01662 2.10539 A15 1.99504 0.00006 0.00000 0.00191 -0.00100 1.99404 A16 1.92024 -0.00055 0.00000 0.00062 0.00047 1.92071 A17 2.11903 0.00080 0.00000 -0.01210 -0.01257 2.10645 A18 2.11514 -0.00050 0.00000 -0.01457 -0.01550 2.09964 A19 1.53845 -0.00129 0.00000 0.03339 0.03360 1.57205 A20 1.55035 0.00083 0.00000 0.04167 0.04203 1.59237 A21 1.99130 0.00007 0.00000 0.00042 -0.00128 1.99003 A22 1.74491 0.00102 0.00000 0.01028 0.01052 1.75543 A23 1.77614 0.00001 0.00000 0.00404 0.00398 1.78012 A24 1.49277 -0.00201 0.00000 0.05097 0.05122 1.54399 A25 2.11727 0.00005 0.00000 -0.01029 -0.01057 2.10670 A26 2.13410 0.00035 0.00000 -0.01169 -0.01298 2.12112 A27 1.97669 -0.00012 0.00000 -0.00044 -0.00129 1.97540 A28 2.11099 0.00016 0.00000 -0.00817 -0.00840 2.10258 A29 2.05170 -0.00005 0.00000 0.01625 0.01637 2.06807 A30 2.10574 -0.00008 0.00000 -0.00898 -0.00886 2.09688 A31 1.42847 0.00143 0.00000 -0.03700 -0.03718 1.39129 A32 1.49206 0.00189 0.00000 -0.06755 -0.06694 1.42511 A33 1.40018 0.00161 0.00000 -0.02566 -0.02596 1.37422 A34 1.44230 0.00227 0.00000 -0.04411 -0.04397 1.39833 D1 -1.03291 0.00020 0.00000 0.00157 0.00135 -1.03156 D2 0.49190 -0.00094 0.00000 0.09960 0.09910 0.59100 D3 -2.96614 -0.00045 0.00000 0.00582 0.00587 -2.96027 D4 1.92898 0.00048 0.00000 -0.00697 -0.00702 1.92196 D5 -2.82940 -0.00066 0.00000 0.09106 0.09073 -2.73866 D6 -0.00425 -0.00018 0.00000 -0.00272 -0.00250 -0.00675 D7 0.00974 -0.00003 0.00000 -0.00265 -0.00277 0.00697 D8 2.96871 0.00014 0.00000 -0.00903 -0.00907 2.95965 D9 -2.95770 -0.00028 0.00000 0.00809 0.00797 -2.94973 D10 0.00127 -0.00011 0.00000 0.00171 0.00167 0.00295 D11 0.89673 -0.00078 0.00000 0.00194 0.00231 0.89904 D12 3.04173 -0.00056 0.00000 0.00276 0.00298 3.04471 D13 -1.24210 -0.00047 0.00000 -0.00319 -0.00232 -1.24442 D14 -1.23558 -0.00069 0.00000 0.00900 0.00837 -1.22722 D15 0.90942 -0.00047 0.00000 0.00982 0.00904 0.91846 D16 2.90877 -0.00039 0.00000 0.00386 0.00373 2.91251 D17 3.08425 -0.00029 0.00000 -0.00627 -0.00639 3.07786 D18 -1.05393 -0.00007 0.00000 -0.00544 -0.00573 -1.05965 D19 0.94542 0.00002 0.00000 -0.01140 -0.01103 0.93439 D20 -2.06562 0.00010 0.00000 -0.07348 -0.07322 -2.13884 D21 -0.39516 0.00058 0.00000 0.00195 0.00160 -0.39355 D22 1.36852 -0.00037 0.00000 0.01518 0.01545 1.38397 D23 0.01317 -0.00002 0.00000 -0.00217 -0.00223 0.01093 D24 1.76717 -0.00166 0.00000 0.03473 0.03447 1.80165 D25 -1.75404 -0.00045 0.00000 -0.04828 -0.04804 -1.80208 D26 -1.71792 0.00139 0.00000 -0.04816 -0.04785 -1.76578 D27 0.03609 -0.00024 0.00000 -0.01126 -0.01115 0.02494 D28 2.79806 0.00096 0.00000 -0.09426 -0.09366 2.70440 D29 1.73858 0.00047 0.00000 0.05962 0.05928 1.79786 D30 -2.79060 -0.00117 0.00000 0.09652 0.09599 -2.69461 D31 -0.02862 0.00003 0.00000 0.01352 0.01347 -0.01515 D32 -0.39690 0.00059 0.00000 -0.00055 0.00028 -0.39662 D33 1.55027 -0.00050 0.00000 0.02371 0.02391 1.57419 D34 -1.88505 0.00025 0.00000 -0.07944 -0.07928 -1.96433 D35 -0.92282 0.00068 0.00000 0.00394 0.00402 -0.91881 D36 -3.10697 0.00023 0.00000 0.00974 0.00999 -3.09698 D37 1.20667 0.00074 0.00000 0.00033 0.00061 1.20728 D38 -3.06786 0.00046 0.00000 0.00313 0.00332 -3.06455 D39 1.03117 0.00001 0.00000 0.00892 0.00929 1.04046 D40 -0.93837 0.00051 0.00000 -0.00048 -0.00009 -0.93846 D41 1.22296 0.00038 0.00000 0.00580 0.00551 1.22848 D42 -0.96118 -0.00007 0.00000 0.01160 0.01149 -0.94970 D43 -2.93073 0.00043 0.00000 0.00219 0.00210 -2.92862 D44 -1.55302 0.00060 0.00000 -0.02519 -0.02513 -1.57815 D45 0.40931 -0.00072 0.00000 -0.00547 -0.00581 0.40350 D46 1.94322 -0.00039 0.00000 0.05519 0.05526 1.99848 D47 1.06113 -0.00065 0.00000 -0.01865 -0.01851 1.04262 D48 -1.89220 -0.00082 0.00000 -0.01470 -0.01473 -1.90693 D49 2.98876 0.00012 0.00000 -0.01055 -0.01053 2.97823 D50 0.03543 -0.00005 0.00000 -0.00660 -0.00675 0.02868 D51 -0.52716 0.00104 0.00000 -0.08402 -0.08371 -0.61087 D52 2.80270 0.00087 0.00000 -0.08007 -0.07994 2.72276 D53 0.40667 -0.00073 0.00000 -0.00621 -0.00603 0.40064 D54 2.13426 -0.00077 0.00000 0.03767 0.03754 2.17180 D55 -1.35428 0.00010 0.00000 -0.03215 -0.03221 -1.38649 D56 0.89889 0.00078 0.00000 -0.03371 -0.03435 0.86453 D57 -0.89908 -0.00105 0.00000 0.03093 0.03090 -0.86818 Item Value Threshold Converged? Maximum Force 0.011327 0.000450 NO RMS Force 0.001636 0.000300 NO Maximum Displacement 0.081879 0.001800 NO RMS Displacement 0.020137 0.001200 NO Predicted change in Energy= 1.657810D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.221854 1.056539 -0.003178 2 6 0 -2.491937 0.194584 0.788049 3 6 0 -0.549234 0.573482 0.044180 4 6 0 -0.302799 1.933796 0.049659 5 6 0 -1.950161 2.953779 0.805529 6 6 0 -2.954231 2.440616 0.007518 7 1 0 -0.140741 -0.069637 0.812406 8 1 0 -2.119862 0.490146 1.763571 9 1 0 -2.573363 -0.877166 0.666172 10 1 0 -3.425854 3.066944 -0.748769 11 1 0 -3.888992 0.663230 -0.769882 12 1 0 0.324578 2.379028 0.812441 13 1 0 -0.345438 2.501149 -0.873226 14 1 0 -1.639658 3.986419 0.707853 15 1 0 -1.727733 2.530846 1.780918 16 1 0 -0.800803 0.062067 -0.876574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379052 0.000000 3 C 2.716336 2.114474 0.000000 4 C 3.048484 2.891782 1.382467 0.000000 5 C 2.422960 2.811937 2.864972 2.079785 0.000000 6 C 1.409754 2.422314 3.044920 2.699765 1.381418 7 H 3.380341 2.366121 1.081961 2.149835 3.523506 8 H 2.157913 1.085099 2.330261 2.885019 2.648798 9 H 2.146575 1.081726 2.566779 3.665660 3.883806 10 H 2.153892 3.388873 3.888580 3.416867 2.146234 11 H 1.089770 2.144420 3.438711 3.891885 3.389337 12 H 3.871872 3.564428 2.147968 1.083360 2.346236 13 H 3.334314 3.561957 2.144544 1.084170 2.366057 14 H 3.404866 3.887265 3.643847 2.536468 1.082727 15 H 2.754810 2.651022 2.869911 2.320380 1.086154 16 H 2.759218 2.376650 1.082877 2.146925 3.537301 6 7 8 9 10 6 C 0.000000 7 H 3.855507 0.000000 8 H 2.753947 2.266052 0.000000 9 H 3.403904 2.567321 1.810936 0.000000 10 H 1.089350 4.802850 3.828492 4.276073 0.000000 11 H 2.153423 4.134019 3.094861 2.483133 2.448016 12 H 3.376726 2.492484 3.232307 4.361451 4.120236 13 H 2.754119 3.080941 3.761038 4.329713 3.134417 14 H 2.146644 4.325421 3.683620 4.952576 2.481467 15 H 2.158098 3.196728 2.078105 3.684060 3.093596 16 H 3.328117 1.818154 2.982203 2.530651 3.992056 11 12 13 14 15 11 H 0.000000 12 H 4.816833 0.000000 13 H 3.993169 1.818051 0.000000 14 H 4.276306 2.540249 2.526032 0.000000 15 H 3.829571 2.274418 2.992675 1.810503 0.000000 16 H 3.147966 3.080189 2.481228 4.314467 3.743840 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.317045 -0.599899 -0.283552 2 6 0 -0.495187 -1.377605 0.504804 3 6 0 1.391769 -0.799812 -0.254508 4 6 0 1.494177 0.578856 -0.254867 5 6 0 -0.245736 1.423241 0.510134 6 6 0 -1.196023 0.804643 -0.278921 7 1 0 1.870867 -1.393687 0.512575 8 1 0 -0.149315 -1.041031 1.476674 9 1 0 -0.464590 -2.452429 0.386699 10 1 0 -1.736056 1.375243 -1.033550 11 1 0 -1.944621 -1.063850 -1.044143 12 1 0 2.076737 1.090259 0.501942 13 1 0 1.385764 1.135179 -1.179084 14 1 0 -0.045967 2.482381 0.407117 15 1 0 0.026688 1.029591 1.485098 16 1 0 1.188765 -1.338205 -1.171865 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4186668 3.8929487 2.4698578 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 144.2267574731 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998627 0.001639 -0.003686 -0.052236 Ang= 6.01 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112751579870 A.U. after 14 cycles NFock= 13 Conv=0.85D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001554738 0.004959016 -0.002669760 2 6 0.006155308 -0.001970893 0.000516464 3 6 -0.005284300 -0.005041882 0.001502643 4 6 -0.001971154 0.006234094 0.001160559 5 6 0.005278037 -0.000014637 0.000732447 6 6 -0.002843140 -0.003916667 -0.002423511 7 1 0.000868415 -0.000210314 -0.000027414 8 1 -0.000586677 -0.000044925 0.000628061 9 1 -0.000308398 -0.000152837 0.000192709 10 1 -0.000316417 0.000072601 0.000233891 11 1 -0.000338237 0.000063640 0.000248573 12 1 0.000668176 -0.000105090 -0.000026196 13 1 0.000304756 0.000039827 -0.000204815 14 1 -0.000056949 0.000083254 0.000030824 15 1 -0.000451168 0.000158389 0.000471779 16 1 0.000436489 -0.000153575 -0.000366253 ------------------------------------------------------------------- Cartesian Forces: Max 0.006234094 RMS 0.002222080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004886137 RMS 0.000862709 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 --- -0.06464 0.00168 0.00684 0.00732 0.00955 Eigenvalues --- 0.01172 0.01329 0.01695 0.01825 0.02026 Eigenvalues --- 0.02115 0.02450 0.02506 0.02587 0.02869 Eigenvalues --- 0.03205 0.03817 0.03848 0.04064 0.04132 Eigenvalues --- 0.04384 0.04970 0.05592 0.05790 0.08374 Eigenvalues --- 0.10715 0.10929 0.12330 0.22338 0.22424 Eigenvalues --- 0.24361 0.24697 0.26436 0.26907 0.26948 Eigenvalues --- 0.27220 0.27378 0.27734 0.39268 0.58046 Eigenvalues --- 0.58530 0.66386 Eigenvectors required to have negative eigenvalues: R4 R10 D30 D28 D51 1 -0.53048 -0.52752 0.16841 -0.16766 -0.15760 D2 D52 D5 R2 D34 1 0.15740 -0.14376 0.14262 -0.13145 -0.12488 RFO step: Lambda0=4.732071318D-04 Lambda=-1.66054923D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00675096 RMS(Int)= 0.00006861 Iteration 2 RMS(Cart)= 0.00005619 RMS(Int)= 0.00004733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60603 0.00435 0.00000 -0.00030 -0.00029 2.60575 R2 2.66405 -0.00227 0.00000 0.00319 0.00322 2.66727 R3 2.05937 0.00001 0.00000 0.00008 0.00008 2.05944 R4 3.99578 -0.00270 0.00000 0.02234 0.02232 4.01809 R5 2.05054 0.00025 0.00000 0.00034 0.00034 2.05088 R6 2.04417 0.00015 0.00000 -0.00007 -0.00007 2.04410 R7 2.61248 0.00489 0.00000 -0.00216 -0.00218 2.61030 R8 2.04461 0.00043 0.00000 0.00103 0.00103 2.04564 R9 2.04634 0.00028 0.00000 0.00032 0.00032 2.04666 R10 3.93022 -0.00231 0.00000 0.05824 0.05824 3.98846 R11 2.04725 0.00031 0.00000 -0.00044 -0.00048 2.04678 R12 2.04878 0.00018 0.00000 -0.00117 -0.00117 2.04762 R13 2.61050 0.00387 0.00000 -0.00281 -0.00280 2.60770 R14 2.04606 0.00006 0.00000 -0.00129 -0.00129 2.04477 R15 2.05253 0.00019 0.00000 -0.00068 -0.00065 2.05188 R16 2.05857 0.00002 0.00000 0.00054 0.00054 2.05911 R17 4.28222 -0.00039 0.00000 0.00832 0.00832 4.29054 R18 4.29803 -0.00028 0.00000 -0.00171 -0.00171 4.29632 A1 2.10461 0.00016 0.00000 0.00368 0.00367 2.10828 A2 2.09682 -0.00001 0.00000 -0.00001 -0.00002 2.09680 A3 2.06677 -0.00012 0.00000 -0.00226 -0.00228 2.06449 A4 1.74411 -0.00024 0.00000 -0.00367 -0.00366 1.74045 A5 2.12592 -0.00019 0.00000 0.00127 0.00124 2.12716 A6 2.11155 0.00007 0.00000 0.00094 0.00095 2.11250 A7 1.52320 0.00058 0.00000 -0.00687 -0.00686 1.51634 A8 1.77937 0.00016 0.00000 0.00457 0.00456 1.78393 A9 1.97901 -0.00007 0.00000 0.00009 0.00010 1.97911 A10 1.91634 -0.00001 0.00000 0.00119 0.00117 1.91751 A11 1.56137 0.00045 0.00000 -0.00134 -0.00132 1.56005 A12 1.57185 0.00005 0.00000 -0.00660 -0.00659 1.56526 A13 2.11153 -0.00017 0.00000 -0.00010 -0.00009 2.11144 A14 2.10539 -0.00002 0.00000 0.00223 0.00222 2.10760 A15 1.99404 0.00000 0.00000 0.00046 0.00045 1.99448 A16 1.92071 -0.00009 0.00000 -0.00223 -0.00224 1.91847 A17 2.10645 -0.00015 0.00000 0.00311 0.00306 2.10952 A18 2.09964 0.00005 0.00000 0.00612 0.00594 2.10558 A19 1.57205 0.00043 0.00000 -0.00789 -0.00789 1.56416 A20 1.59237 -0.00003 0.00000 -0.01873 -0.01866 1.57371 A21 1.99003 -0.00002 0.00000 0.00326 0.00303 1.99305 A22 1.75543 -0.00025 0.00000 -0.00993 -0.00991 1.74552 A23 1.78012 0.00008 0.00000 0.00193 0.00195 1.78207 A24 1.54399 0.00047 0.00000 -0.01869 -0.01865 1.52534 A25 2.10670 0.00009 0.00000 0.00431 0.00425 2.11095 A26 2.12112 -0.00017 0.00000 0.00394 0.00365 2.12477 A27 1.97540 -0.00003 0.00000 0.00298 0.00291 1.97831 A28 2.10258 0.00023 0.00000 0.00495 0.00492 2.10751 A29 2.06807 -0.00015 0.00000 -0.00302 -0.00303 2.06504 A30 2.09688 -0.00004 0.00000 -0.00007 -0.00009 2.09679 A31 1.39129 -0.00051 0.00000 -0.00028 -0.00029 1.39100 A32 1.42511 -0.00058 0.00000 0.00533 0.00534 1.43045 A33 1.37422 -0.00047 0.00000 0.00937 0.00936 1.38359 A34 1.39833 -0.00048 0.00000 0.01982 0.01988 1.41821 D1 -1.03156 -0.00018 0.00000 -0.00607 -0.00609 -1.03765 D2 0.59100 0.00032 0.00000 -0.01632 -0.01634 0.57466 D3 -2.96027 -0.00024 0.00000 -0.00952 -0.00954 -2.96981 D4 1.92196 0.00002 0.00000 0.00244 0.00244 1.92440 D5 -2.73866 0.00052 0.00000 -0.00781 -0.00780 -2.74647 D6 -0.00675 -0.00004 0.00000 -0.00101 -0.00101 -0.00775 D7 0.00697 -0.00003 0.00000 -0.00452 -0.00451 0.00246 D8 2.95965 0.00017 0.00000 0.00653 0.00655 2.96620 D9 -2.94973 -0.00023 0.00000 -0.01312 -0.01311 -2.96284 D10 0.00295 -0.00003 0.00000 -0.00206 -0.00205 0.00089 D11 0.89904 -0.00006 0.00000 0.00441 0.00440 0.90344 D12 3.04471 -0.00006 0.00000 0.00400 0.00401 3.04872 D13 -1.24442 -0.00006 0.00000 0.00454 0.00454 -1.23988 D14 -1.22722 0.00004 0.00000 0.00452 0.00450 -1.22272 D15 0.91846 0.00004 0.00000 0.00411 0.00410 0.92256 D16 2.91251 0.00004 0.00000 0.00465 0.00464 2.91714 D17 3.07786 -0.00002 0.00000 0.00569 0.00568 3.08353 D18 -1.05965 -0.00002 0.00000 0.00528 0.00528 -1.05437 D19 0.93439 -0.00002 0.00000 0.00581 0.00582 0.94021 D20 -2.13884 -0.00024 0.00000 0.00813 0.00813 -2.13071 D21 -0.39355 -0.00018 0.00000 -0.00038 -0.00037 -0.39393 D22 1.38397 0.00025 0.00000 0.00165 0.00165 1.38562 D23 0.01093 -0.00004 0.00000 -0.00581 -0.00580 0.00514 D24 1.80165 0.00037 0.00000 -0.01578 -0.01580 1.78585 D25 -1.80208 0.00004 0.00000 0.01633 0.01637 -1.78571 D26 -1.76578 -0.00051 0.00000 -0.00489 -0.00488 -1.77066 D27 0.02494 -0.00011 0.00000 -0.01486 -0.01488 0.01006 D28 2.70440 -0.00043 0.00000 0.01725 0.01728 2.72168 D29 1.79786 0.00000 0.00000 -0.01223 -0.01223 1.78563 D30 -2.69461 0.00041 0.00000 -0.02220 -0.02223 -2.71684 D31 -0.01515 0.00008 0.00000 0.00991 0.00994 -0.00522 D32 -0.39662 -0.00015 0.00000 -0.00046 -0.00044 -0.39706 D33 1.57419 0.00008 0.00000 0.00008 0.00007 1.57426 D34 -1.96433 -0.00040 0.00000 0.00739 0.00739 -1.95694 D35 -0.91881 0.00005 0.00000 0.00598 0.00594 -0.91287 D36 -3.09698 0.00003 0.00000 0.00442 0.00443 -3.09255 D37 1.20728 -0.00005 0.00000 0.00536 0.00539 1.21267 D38 -3.06455 0.00005 0.00000 0.00655 0.00652 -3.05803 D39 1.04046 0.00003 0.00000 0.00499 0.00501 1.04548 D40 -0.93846 -0.00005 0.00000 0.00593 0.00598 -0.93248 D41 1.22848 0.00006 0.00000 0.00369 0.00364 1.23211 D42 -0.94970 0.00004 0.00000 0.00213 0.00213 -0.94757 D43 -2.92862 -0.00004 0.00000 0.00307 0.00309 -2.92553 D44 -1.57815 0.00000 0.00000 0.00412 0.00409 -1.57406 D45 0.40350 0.00013 0.00000 -0.00284 -0.00290 0.40060 D46 1.99848 0.00029 0.00000 -0.02682 -0.02686 1.97162 D47 1.04262 0.00013 0.00000 0.00129 0.00132 1.04395 D48 -1.90693 -0.00006 0.00000 -0.00964 -0.00964 -1.91657 D49 2.97823 0.00008 0.00000 -0.00151 -0.00149 2.97674 D50 0.02868 -0.00011 0.00000 -0.01244 -0.01245 0.01623 D51 -0.61087 -0.00023 0.00000 0.02900 0.02905 -0.58182 D52 2.72276 -0.00043 0.00000 0.01806 0.01809 2.74085 D53 0.40064 0.00014 0.00000 -0.00322 -0.00317 0.39747 D54 2.17180 0.00012 0.00000 -0.02613 -0.02612 2.14568 D55 -1.38649 -0.00014 0.00000 0.00256 0.00260 -1.38389 D56 0.86453 -0.00041 0.00000 0.00670 0.00669 0.87123 D57 -0.86818 0.00035 0.00000 -0.00597 -0.00585 -0.87403 Item Value Threshold Converged? Maximum Force 0.004886 0.000450 NO RMS Force 0.000863 0.000300 NO Maximum Displacement 0.025749 0.001800 NO RMS Displacement 0.006759 0.001200 NO Predicted change in Energy= 1.549187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219711 1.056113 -0.004423 2 6 0 -2.495040 0.192896 0.789981 3 6 0 -0.541380 0.569174 0.039843 4 6 0 -0.289173 1.927244 0.047458 5 6 0 -1.961754 2.965001 0.809149 6 6 0 -2.954562 2.442404 0.005754 7 1 0 -0.134928 -0.077297 0.807103 8 1 0 -2.114965 0.490866 1.761883 9 1 0 -2.582483 -0.878907 0.673169 10 1 0 -3.429941 3.065152 -0.751547 11 1 0 -3.888796 0.663888 -0.770040 12 1 0 0.328943 2.373325 0.816917 13 1 0 -0.344079 2.504266 -0.868027 14 1 0 -1.652302 3.997206 0.711101 15 1 0 -1.725225 2.534977 1.777714 16 1 0 -0.802687 0.059514 -0.879368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378901 0.000000 3 C 2.722595 2.126283 0.000000 4 C 3.057713 2.902611 1.381311 0.000000 5 C 2.426562 2.823000 2.889512 2.110602 0.000000 6 C 1.411457 2.426203 3.055094 2.715037 1.379934 7 H 3.385126 2.375589 1.082505 2.149194 3.548644 8 H 2.158657 1.085281 2.334036 2.887204 2.655658 9 H 2.146973 1.081690 2.581499 3.677671 3.896078 10 H 2.153748 3.391195 3.898716 3.434773 2.145082 11 H 1.089810 2.144308 3.445297 3.901494 3.391527 12 H 3.873317 3.567895 2.148550 1.083108 2.365890 13 H 3.333499 3.566239 2.146564 1.083551 2.375304 14 H 3.408632 3.897333 3.665534 2.565792 1.082046 15 H 2.756181 2.655857 2.878553 2.329242 1.085810 16 H 2.756944 2.380877 1.083043 2.147351 3.554769 6 7 8 9 10 6 C 0.000000 7 H 3.865409 0.000000 8 H 2.756340 2.270454 0.000000 9 H 3.408078 2.578961 1.811118 0.000000 10 H 1.089636 4.812638 3.830593 4.278271 0.000000 11 H 2.153549 4.138630 3.096295 2.483852 2.444782 12 H 3.382922 2.494157 3.226345 4.367388 4.131333 13 H 2.753533 3.084522 3.755828 4.339539 3.138583 14 H 2.147279 4.348933 3.689529 4.964188 2.483560 15 H 2.158629 3.208599 2.080995 3.689108 3.095853 16 H 3.330491 1.819012 2.980662 2.541393 3.994078 11 12 13 14 15 11 H 0.000000 12 H 4.819744 0.000000 13 H 3.995199 1.819104 0.000000 14 H 4.278633 2.563888 2.536526 0.000000 15 H 3.830544 2.273515 2.984703 1.811379 0.000000 16 H 3.146631 3.084103 2.487421 4.330919 3.746876 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.288606 -0.655671 -0.286425 2 6 0 -0.441506 -1.398761 0.508312 3 6 0 1.432362 -0.743986 -0.253900 4 6 0 1.482510 0.636415 -0.254165 5 6 0 -0.320848 1.421657 0.511297 6 6 0 -1.229787 0.754558 -0.284333 7 1 0 1.932755 -1.319536 0.514322 8 1 0 -0.104924 -1.042850 1.476752 9 1 0 -0.371190 -2.472423 0.397135 10 1 0 -1.794832 1.296582 -1.042120 11 1 0 -1.896301 -1.146090 -1.046610 12 1 0 2.031901 1.172646 0.509870 13 1 0 1.339381 1.194044 -1.172123 14 1 0 -0.166715 2.487543 0.406643 15 1 0 -0.019404 1.036383 1.480668 16 1 0 1.244572 -1.291568 -1.169254 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3957693 3.8609411 2.4524303 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 144.0158116279 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999776 0.000850 0.001378 -0.021087 Ang= 2.42 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) = 0.112856201228 A.U. after 14 cycles NFock= 13 Conv=0.45D-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 0.000143189 -0.001029796 0.000391831 2 6 -0.000999712 0.000329581 -0.000028645 3 6 0.000889973 0.000936731 -0.000315071 4 6 0.000901983 -0.001373228 -0.000454913 5 6 -0.001584250 0.000159229 0.000052377 6 6 0.000680619 0.001006933 0.000571487 7 1 -0.000054934 -0.000012526 -0.000010066 8 1 0.000010114 0.000020585 -0.000014109 9 1 0.000050692 0.000008307 -0.000033102 10 1 0.000058028 -0.000004584 -0.000044520 11 1 0.000058615 -0.000012020 -0.000047842 12 1 -0.000114602 0.000015496 -0.000027287 13 1 -0.000044727 -0.000010741 0.000065145 14 1 0.000051308 -0.000061452 -0.000065797 15 1 0.000001620 0.000012168 -0.000076141 16 1 -0.000047914 0.000015319 0.000036652 ------------------------------------------------------------------- Cartesian Forces: Max 0.001584250 RMS 0.000487770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000899398 RMS 0.000186326 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 --- -0.08069 0.00215 0.00670 0.00735 0.00955 Eigenvalues --- 0.01170 0.01280 0.01704 0.01841 0.02024 Eigenvalues --- 0.02154 0.02472 0.02502 0.02583 0.02861 Eigenvalues --- 0.03201 0.03830 0.03849 0.04069 0.04184 Eigenvalues --- 0.04387 0.04967 0.05595 0.05824 0.08402 Eigenvalues --- 0.10718 0.10929 0.12331 0.22339 0.22426 Eigenvalues --- 0.24367 0.24702 0.26437 0.26907 0.26948 Eigenvalues --- 0.27223 0.27378 0.27735 0.39304 0.58039 Eigenvalues --- 0.58531 0.66374 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 -0.55560 -0.50909 0.16637 -0.15984 -0.15820 D2 D52 R2 R7 D46 1 0.14600 -0.14231 -0.14105 0.13156 0.13101 RFO step: Lambda0=2.418587297D-05 Lambda=-1.25187597D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00220056 RMS(Int)= 0.00000666 Iteration 2 RMS(Cart)= 0.00000488 RMS(Int)= 0.00000459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60575 -0.00064 0.00000 0.00113 0.00113 2.60688 R2 2.66727 0.00062 0.00000 -0.00057 -0.00057 2.66670 R3 2.05944 0.00000 0.00000 -0.00019 -0.00019 2.05925 R4 4.01809 0.00057 0.00000 -0.01515 -0.01515 4.00294 R5 2.05088 -0.00001 0.00000 0.00030 0.00030 2.05118 R6 2.04410 -0.00001 0.00000 0.00024 0.00024 2.04434 R7 2.61030 -0.00088 0.00000 0.00079 0.00079 2.61109 R8 2.04564 -0.00004 0.00000 0.00022 0.00022 2.04586 R9 2.04666 -0.00003 0.00000 0.00027 0.00027 2.04693 R10 3.98846 0.00084 0.00000 0.00044 0.00044 3.98890 R11 2.04678 -0.00010 0.00000 -0.00033 -0.00033 2.04645 R12 2.04762 -0.00006 0.00000 -0.00017 -0.00017 2.04744 R13 2.60770 -0.00090 0.00000 0.00016 0.00016 2.60786 R14 2.04477 -0.00004 0.00000 -0.00006 -0.00006 2.04471 R15 2.05188 -0.00007 0.00000 -0.00025 -0.00025 2.05164 R16 2.05911 0.00000 0.00000 -0.00003 -0.00003 2.05908 R17 4.29054 0.00015 0.00000 0.00704 0.00704 4.29758 R18 4.29632 0.00023 0.00000 0.00534 0.00534 4.30166 A1 2.10828 -0.00005 0.00000 -0.00131 -0.00131 2.10697 A2 2.09680 0.00001 0.00000 0.00008 0.00008 2.09688 A3 2.06449 0.00004 0.00000 0.00081 0.00081 2.06530 A4 1.74045 0.00008 0.00000 0.00260 0.00260 1.74305 A5 2.12716 0.00002 0.00000 -0.00149 -0.00152 2.12564 A6 2.11250 -0.00001 0.00000 -0.00090 -0.00090 2.11160 A7 1.51634 -0.00008 0.00000 0.00709 0.00709 1.52344 A8 1.78393 -0.00005 0.00000 -0.00303 -0.00303 1.78090 A9 1.97911 0.00001 0.00000 -0.00011 -0.00011 1.97901 A10 1.91751 0.00001 0.00000 0.00004 0.00004 1.91755 A11 1.56005 -0.00010 0.00000 0.00277 0.00277 1.56282 A12 1.56526 0.00003 0.00000 0.00477 0.00477 1.57004 A13 2.11144 0.00004 0.00000 -0.00078 -0.00078 2.11066 A14 2.10760 -0.00001 0.00000 -0.00130 -0.00131 2.10629 A15 1.99448 0.00000 0.00000 -0.00086 -0.00088 1.99360 A16 1.91847 -0.00001 0.00000 -0.00023 -0.00024 1.91823 A17 2.10952 0.00005 0.00000 0.00019 0.00019 2.10971 A18 2.10558 0.00000 0.00000 -0.00046 -0.00046 2.10513 A19 1.56416 -0.00012 0.00000 0.00062 0.00062 1.56478 A20 1.57371 0.00002 0.00000 0.00092 0.00092 1.57464 A21 1.99305 0.00000 0.00000 -0.00025 -0.00025 1.99280 A22 1.74552 0.00007 0.00000 -0.00033 -0.00033 1.74519 A23 1.78207 -0.00004 0.00000 -0.00098 -0.00098 1.78109 A24 1.52534 -0.00014 0.00000 0.00238 0.00238 1.52773 A25 2.11095 -0.00004 0.00000 -0.00022 -0.00022 2.11073 A26 2.12477 0.00007 0.00000 -0.00020 -0.00020 2.12457 A27 1.97831 0.00001 0.00000 0.00005 0.00005 1.97836 A28 2.10751 -0.00005 0.00000 -0.00097 -0.00097 2.10653 A29 2.06504 0.00003 0.00000 0.00055 0.00055 2.06559 A30 2.09679 0.00001 0.00000 0.00012 0.00012 2.09691 A31 1.39100 0.00012 0.00000 -0.00327 -0.00327 1.38773 A32 1.43045 0.00009 0.00000 -0.00757 -0.00756 1.42289 A33 1.38359 0.00014 0.00000 0.00003 0.00002 1.38361 A34 1.41821 0.00015 0.00000 -0.00170 -0.00170 1.41651 D1 -1.03765 0.00000 0.00000 -0.00171 -0.00171 -1.03936 D2 0.57466 -0.00004 0.00000 0.00810 0.00809 0.58275 D3 -2.96981 0.00002 0.00000 0.00057 0.00057 -2.96924 D4 1.92440 -0.00003 0.00000 -0.00435 -0.00435 1.92005 D5 -2.74647 -0.00008 0.00000 0.00545 0.00545 -2.74102 D6 -0.00775 -0.00002 0.00000 -0.00207 -0.00207 -0.00982 D7 0.00246 0.00000 0.00000 -0.00081 -0.00082 0.00164 D8 2.96620 -0.00005 0.00000 -0.00271 -0.00272 2.96348 D9 -2.96284 0.00003 0.00000 0.00185 0.00185 -2.96099 D10 0.00089 -0.00002 0.00000 -0.00005 -0.00005 0.00084 D11 0.90344 0.00000 0.00000 0.00233 0.00234 0.90578 D12 3.04872 0.00000 0.00000 0.00267 0.00267 3.05139 D13 -1.23988 0.00000 0.00000 0.00171 0.00171 -1.23817 D14 -1.22272 -0.00002 0.00000 0.00255 0.00254 -1.22017 D15 0.92256 -0.00002 0.00000 0.00288 0.00288 0.92544 D16 2.91714 -0.00002 0.00000 0.00192 0.00192 2.91906 D17 3.08353 0.00000 0.00000 0.00126 0.00126 3.08480 D18 -1.05437 0.00000 0.00000 0.00160 0.00160 -1.05278 D19 0.94021 0.00000 0.00000 0.00063 0.00064 0.94085 D20 -2.13071 -0.00001 0.00000 -0.00812 -0.00812 -2.13883 D21 -0.39393 0.00003 0.00000 -0.00073 -0.00073 -0.39466 D22 1.38562 -0.00006 0.00000 -0.00098 -0.00098 1.38463 D23 0.00514 -0.00002 0.00000 -0.00165 -0.00165 0.00349 D24 1.78585 -0.00015 0.00000 -0.00093 -0.00093 1.78492 D25 -1.78571 -0.00004 0.00000 -0.00242 -0.00242 -1.78813 D26 -1.77066 0.00009 0.00000 -0.00480 -0.00480 -1.77545 D27 0.01006 -0.00004 0.00000 -0.00409 -0.00408 0.00597 D28 2.72168 0.00007 0.00000 -0.00557 -0.00557 2.71611 D29 1.78563 0.00002 0.00000 0.00377 0.00377 1.78940 D30 -2.71684 -0.00011 0.00000 0.00448 0.00448 -2.71236 D31 -0.00522 0.00000 0.00000 0.00300 0.00299 -0.00222 D32 -0.39706 0.00003 0.00000 -0.00070 -0.00069 -0.39775 D33 1.57426 -0.00002 0.00000 0.00096 0.00096 1.57522 D34 -1.95694 0.00005 0.00000 -0.00719 -0.00718 -1.96412 D35 -0.91287 -0.00003 0.00000 0.00091 0.00092 -0.91195 D36 -3.09255 0.00000 0.00000 0.00164 0.00164 -3.09092 D37 1.21267 0.00002 0.00000 0.00112 0.00112 1.21380 D38 -3.05803 -0.00003 0.00000 0.00050 0.00050 -3.05753 D39 1.04548 0.00000 0.00000 0.00122 0.00122 1.04670 D40 -0.93248 0.00002 0.00000 0.00071 0.00071 -0.93177 D41 1.23211 -0.00002 0.00000 0.00076 0.00076 1.23287 D42 -0.94757 0.00000 0.00000 0.00148 0.00148 -0.94609 D43 -2.92553 0.00002 0.00000 0.00097 0.00097 -2.92456 D44 -1.57406 0.00001 0.00000 -0.00092 -0.00092 -1.57498 D45 0.40060 -0.00006 0.00000 -0.00076 -0.00076 0.39984 D46 1.97162 -0.00009 0.00000 0.00053 0.00053 1.97215 D47 1.04395 -0.00006 0.00000 -0.00199 -0.00199 1.04196 D48 -1.91657 -0.00001 0.00000 -0.00009 -0.00010 -1.91666 D49 2.97674 -0.00007 0.00000 -0.00353 -0.00352 2.97322 D50 0.01623 -0.00002 0.00000 -0.00163 -0.00163 0.01459 D51 -0.58182 0.00005 0.00000 -0.00458 -0.00458 -0.58640 D52 2.74085 0.00010 0.00000 -0.00269 -0.00269 2.73816 D53 0.39747 -0.00006 0.00000 -0.00070 -0.00070 0.39677 D54 2.14568 -0.00006 0.00000 0.00038 0.00038 2.14605 D55 -1.38389 0.00004 0.00000 -0.00066 -0.00066 -1.38455 D56 0.87123 0.00006 0.00000 -0.00136 -0.00138 0.86985 D57 -0.87403 -0.00010 0.00000 0.00154 0.00154 -0.87249 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000186 0.000300 YES Maximum Displacement 0.011607 0.001800 NO RMS Displacement 0.002200 0.001200 NO Predicted change in Energy= 5.837059D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.219013 1.056797 -0.004274 2 6 0 -2.490788 0.195043 0.789508 3 6 0 -0.544944 0.567690 0.039919 4 6 0 -0.290728 1.925807 0.048040 5 6 0 -1.962501 2.965391 0.809655 6 6 0 -2.955605 2.443111 0.006273 7 1 0 -0.135616 -0.079664 0.805068 8 1 0 -2.116640 0.493286 1.763800 9 1 0 -2.576340 -0.876976 0.672084 10 1 0 -3.430604 3.065802 -0.751291 11 1 0 -3.886629 0.663033 -0.770240 12 1 0 0.328184 2.370781 0.817252 13 1 0 -0.343932 2.502601 -0.867581 14 1 0 -1.651546 3.996969 0.710127 15 1 0 -1.728169 2.536935 1.779301 16 1 0 -0.803214 0.059216 -0.880975 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379500 0.000000 3 C 2.718791 2.118267 0.000000 4 C 3.054958 2.895787 1.381728 0.000000 5 C 2.425703 2.820341 2.889798 2.110834 0.000000 6 C 1.411156 2.425556 3.054443 2.714944 1.380020 7 H 3.384363 2.371189 1.082621 2.149201 3.551041 8 H 2.158438 1.085440 2.333994 2.886157 2.654328 9 H 2.147083 1.081819 2.571627 3.670020 3.893522 10 H 2.153813 3.390955 3.897898 3.434725 2.145217 11 H 1.089709 2.144808 3.439812 3.898036 3.391045 12 H 3.870926 3.561069 2.148892 1.082932 2.366613 13 H 3.331927 3.560865 2.146589 1.083459 2.376355 14 H 3.407629 3.894261 3.665201 2.565131 1.082013 15 H 2.755824 2.654381 2.881562 2.331733 1.085680 16 H 2.756784 2.378416 1.083188 2.147061 3.556407 6 7 8 9 10 6 C 0.000000 7 H 3.867144 0.000000 8 H 2.755826 2.274180 0.000000 9 H 3.407363 2.571094 1.811294 0.000000 10 H 1.089620 4.813850 3.830146 4.277998 0.000000 11 H 2.153707 4.135613 3.095648 2.483704 2.445735 12 H 3.383222 2.493981 3.224609 4.359503 4.131812 13 H 2.754632 3.083706 3.755530 4.333100 3.139787 14 H 2.147198 4.350401 3.688134 4.961052 2.483518 15 H 2.158479 3.214334 2.080301 3.687833 3.095461 16 H 3.332109 1.818712 2.984684 2.536222 3.994942 11 12 13 14 15 11 H 0.000000 12 H 4.816761 0.000000 13 H 3.993018 1.818730 0.000000 14 H 4.278108 2.564233 2.536169 0.000000 15 H 3.830225 2.276342 2.987185 1.811271 0.000000 16 H 3.143932 3.083403 2.486212 4.330955 3.751227 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.272795 -0.683967 -0.285675 2 6 0 -0.405855 -1.405136 0.508902 3 6 0 1.445640 -0.713981 -0.253545 4 6 0 1.466749 0.667586 -0.254486 5 6 0 -0.353196 1.414713 0.510511 6 6 0 -1.247381 0.726959 -0.284400 7 1 0 1.961914 -1.277897 0.512959 8 1 0 -0.083093 -1.041653 1.479410 9 1 0 -0.309564 -2.476938 0.397996 10 1 0 -1.824179 1.255523 -1.042816 11 1 0 -1.867723 -1.189822 -1.045700 12 1 0 2.005035 1.215707 0.508766 13 1 0 1.312719 1.221146 -1.173034 14 1 0 -0.221473 2.483328 0.403451 15 1 0 -0.045465 1.038307 1.481243 16 1 0 1.272853 -1.264745 -1.170114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3994967 3.8663832 2.4558381 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 144.0494537110 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000424 -0.000157 -0.011188 Ang= 1.28 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) = 0.112861125918 A.U. after 13 cycles NFock= 12 Conv=0.78D-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 -0.000036328 0.000125372 -0.000081062 2 6 0.000189981 -0.000045775 -0.000020726 3 6 -0.000180340 -0.000049548 0.000054358 4 6 0.000115073 0.000039494 -0.000028499 5 6 -0.000100923 0.000033182 0.000025289 6 6 0.000028574 -0.000063365 0.000006438 7 1 0.000051929 -0.000019134 0.000005627 8 1 -0.000004224 -0.000004120 0.000022187 9 1 -0.000041125 -0.000017375 0.000029513 10 1 -0.000006327 0.000002958 0.000007098 11 1 -0.000010917 0.000004007 0.000008906 12 1 -0.000012532 -0.000002429 0.000007225 13 1 -0.000005011 0.000005426 0.000007581 14 1 0.000005676 -0.000010632 -0.000012824 15 1 0.000005655 0.000005780 -0.000009196 16 1 0.000000838 -0.000003840 -0.000021915 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189981 RMS 0.000054132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112366 RMS 0.000018938 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 --- -0.08110 0.00183 0.00570 0.00688 0.00897 Eigenvalues --- 0.01152 0.01233 0.01705 0.01837 0.02020 Eigenvalues --- 0.02204 0.02456 0.02522 0.02576 0.02845 Eigenvalues --- 0.03197 0.03831 0.03846 0.04067 0.04213 Eigenvalues --- 0.04387 0.04959 0.05593 0.05808 0.08415 Eigenvalues --- 0.10719 0.10929 0.12331 0.22339 0.22425 Eigenvalues --- 0.24366 0.24696 0.26437 0.26907 0.26948 Eigenvalues --- 0.27224 0.27377 0.27733 0.39423 0.58018 Eigenvalues --- 0.58528 0.66440 Eigenvectors required to have negative eigenvalues: R10 R4 D30 D28 D51 1 -0.54639 -0.51988 0.16445 -0.16075 -0.15720 D2 R2 D52 R7 D5 1 0.14800 -0.14152 -0.13964 0.13206 0.13099 RFO step: Lambda0=2.682693478D-08 Lambda=-1.97534076D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00178895 RMS(Int)= 0.00000325 Iteration 2 RMS(Cart)= 0.00000273 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60688 0.00011 0.00000 0.00049 0.00050 2.60737 R2 2.66670 -0.00006 0.00000 -0.00006 -0.00006 2.66664 R3 2.05925 0.00000 0.00000 -0.00008 -0.00008 2.05917 R4 4.00294 -0.00007 0.00000 -0.00723 -0.00724 3.99571 R5 2.05118 0.00002 0.00000 0.00023 0.00023 2.05142 R6 2.04434 0.00002 0.00000 0.00021 0.00021 2.04455 R7 2.61109 0.00007 0.00000 0.00000 0.00000 2.61109 R8 2.04586 0.00004 0.00000 0.00035 0.00035 2.04621 R9 2.04693 0.00002 0.00000 0.00029 0.00029 2.04721 R10 3.98890 0.00003 0.00000 0.00755 0.00755 3.99644 R11 2.04645 -0.00001 0.00000 -0.00027 -0.00027 2.04617 R12 2.04744 0.00000 0.00000 -0.00025 -0.00025 2.04719 R13 2.60786 -0.00002 0.00000 -0.00053 -0.00052 2.60733 R14 2.04471 -0.00001 0.00000 -0.00018 -0.00018 2.04453 R15 2.05164 -0.00001 0.00000 -0.00023 -0.00023 2.05141 R16 2.05908 0.00000 0.00000 0.00009 0.00009 2.05918 R17 4.29758 -0.00001 0.00000 0.00291 0.00291 4.30049 R18 4.30166 0.00002 0.00000 -0.00063 -0.00062 4.30104 A1 2.10697 0.00000 0.00000 -0.00022 -0.00021 2.10676 A2 2.09688 0.00000 0.00000 0.00000 0.00000 2.09688 A3 2.06530 0.00000 0.00000 0.00016 0.00016 2.06547 A4 1.74305 -0.00001 0.00000 0.00115 0.00115 1.74420 A5 2.12564 -0.00001 0.00000 -0.00051 -0.00052 2.12512 A6 2.11160 0.00000 0.00000 -0.00052 -0.00052 2.11108 A7 1.52344 0.00001 0.00000 0.00236 0.00236 1.52579 A8 1.78090 0.00002 0.00000 0.00027 0.00027 1.78118 A9 1.97901 -0.00001 0.00000 -0.00043 -0.00043 1.97858 A10 1.91755 0.00000 0.00000 0.00040 0.00040 1.91794 A11 1.56282 0.00001 0.00000 0.00133 0.00133 1.56415 A12 1.57004 0.00000 0.00000 0.00236 0.00236 1.57239 A13 2.11066 0.00000 0.00000 -0.00048 -0.00048 2.11017 A14 2.10629 -0.00001 0.00000 -0.00065 -0.00065 2.10564 A15 1.99360 0.00000 0.00000 -0.00050 -0.00051 1.99309 A16 1.91823 -0.00001 0.00000 -0.00041 -0.00041 1.91782 A17 2.10971 0.00000 0.00000 0.00055 0.00055 2.11025 A18 2.10513 0.00000 0.00000 0.00057 0.00056 2.10569 A19 1.56478 0.00001 0.00000 -0.00069 -0.00069 1.56409 A20 1.57464 -0.00001 0.00000 -0.00243 -0.00243 1.57221 A21 1.99280 0.00000 0.00000 0.00032 0.00031 1.99311 A22 1.74519 0.00000 0.00000 -0.00118 -0.00118 1.74401 A23 1.78109 0.00000 0.00000 0.00000 0.00000 1.78109 A24 1.52773 -0.00001 0.00000 -0.00201 -0.00201 1.52572 A25 2.11073 0.00000 0.00000 0.00040 0.00040 2.11113 A26 2.12457 0.00001 0.00000 0.00058 0.00058 2.12515 A27 1.97836 0.00000 0.00000 0.00027 0.00027 1.97863 A28 2.10653 0.00002 0.00000 0.00025 0.00025 2.10679 A29 2.06559 -0.00001 0.00000 -0.00014 -0.00014 2.06545 A30 2.09691 -0.00001 0.00000 -0.00003 -0.00003 2.09687 A31 1.38773 -0.00002 0.00000 -0.00235 -0.00235 1.38537 A32 1.42289 -0.00001 0.00000 -0.00335 -0.00335 1.41954 A33 1.38361 0.00000 0.00000 0.00178 0.00178 1.38539 A34 1.41651 0.00001 0.00000 0.00306 0.00306 1.41957 D1 -1.03936 -0.00001 0.00000 -0.00132 -0.00132 -1.04068 D2 0.58275 0.00000 0.00000 0.00211 0.00211 0.58486 D3 -2.96924 -0.00003 0.00000 -0.00226 -0.00226 -2.97149 D4 1.92005 0.00000 0.00000 -0.00163 -0.00163 1.91842 D5 -2.74102 0.00001 0.00000 0.00180 0.00180 -2.73922 D6 -0.00982 -0.00002 0.00000 -0.00257 -0.00257 -0.01239 D7 0.00164 -0.00001 0.00000 -0.00173 -0.00173 -0.00009 D8 2.96348 0.00000 0.00000 -0.00122 -0.00123 2.96226 D9 -2.96099 -0.00002 0.00000 -0.00142 -0.00142 -2.96241 D10 0.00084 -0.00001 0.00000 -0.00091 -0.00091 -0.00007 D11 0.90578 -0.00001 0.00000 0.00301 0.00301 0.90879 D12 3.05139 -0.00001 0.00000 0.00314 0.00314 3.05453 D13 -1.23817 0.00000 0.00000 0.00260 0.00261 -1.23556 D14 -1.22017 0.00000 0.00000 0.00305 0.00305 -1.21712 D15 0.92544 0.00000 0.00000 0.00318 0.00318 0.92862 D16 2.91906 0.00000 0.00000 0.00265 0.00265 2.92171 D17 3.08480 0.00000 0.00000 0.00298 0.00298 3.08778 D18 -1.05278 0.00000 0.00000 0.00311 0.00311 -1.04967 D19 0.94085 0.00000 0.00000 0.00258 0.00258 0.94343 D20 -2.13883 -0.00001 0.00000 -0.00378 -0.00378 -2.14261 D21 -0.39466 -0.00001 0.00000 -0.00100 -0.00100 -0.39566 D22 1.38463 0.00002 0.00000 0.00030 0.00030 1.38493 D23 0.00349 -0.00001 0.00000 -0.00340 -0.00340 0.00009 D24 1.78492 -0.00001 0.00000 -0.00429 -0.00429 1.78063 D25 -1.78813 0.00000 0.00000 -0.00033 -0.00033 -1.78846 D26 -1.77545 -0.00003 0.00000 -0.00512 -0.00512 -1.78057 D27 0.00597 -0.00003 0.00000 -0.00600 -0.00600 -0.00003 D28 2.71611 -0.00001 0.00000 -0.00204 -0.00204 2.71407 D29 1.78940 -0.00001 0.00000 -0.00047 -0.00047 1.78893 D30 -2.71236 -0.00001 0.00000 -0.00135 -0.00135 -2.71371 D31 -0.00222 0.00001 0.00000 0.00261 0.00261 0.00038 D32 -0.39775 -0.00001 0.00000 -0.00100 -0.00100 -0.39875 D33 1.57522 0.00001 0.00000 0.00022 0.00022 1.57544 D34 -1.96412 -0.00002 0.00000 -0.00419 -0.00419 -1.96831 D35 -0.91195 0.00000 0.00000 0.00303 0.00303 -0.90893 D36 -3.09092 0.00000 0.00000 0.00304 0.00304 -3.08787 D37 1.21380 0.00001 0.00000 0.00319 0.00319 1.21699 D38 -3.05753 0.00000 0.00000 0.00282 0.00282 -3.05470 D39 1.04670 0.00000 0.00000 0.00284 0.00284 1.04953 D40 -0.93177 0.00000 0.00000 0.00298 0.00298 -0.92879 D41 1.23287 0.00000 0.00000 0.00250 0.00249 1.23537 D42 -0.94609 0.00000 0.00000 0.00251 0.00251 -0.94358 D43 -2.92456 0.00000 0.00000 0.00266 0.00266 -2.92190 D44 -1.57498 0.00001 0.00000 -0.00030 -0.00030 -1.57528 D45 0.39984 0.00000 0.00000 -0.00110 -0.00110 0.39874 D46 1.97215 -0.00001 0.00000 -0.00408 -0.00408 1.96807 D47 1.04196 0.00000 0.00000 -0.00129 -0.00129 1.04067 D48 -1.91666 -0.00001 0.00000 -0.00180 -0.00180 -1.91846 D49 2.97322 -0.00001 0.00000 -0.00196 -0.00196 2.97126 D50 0.01459 -0.00002 0.00000 -0.00247 -0.00247 0.01213 D51 -0.58640 0.00001 0.00000 0.00172 0.00172 -0.58468 D52 2.73816 0.00000 0.00000 0.00121 0.00121 2.73937 D53 0.39677 0.00000 0.00000 -0.00113 -0.00112 0.39565 D54 2.14605 -0.00001 0.00000 -0.00371 -0.00372 2.14234 D55 -1.38455 0.00000 0.00000 -0.00027 -0.00027 -1.38482 D56 0.86985 -0.00001 0.00000 0.00115 0.00115 0.87099 D57 -0.87249 0.00000 0.00000 0.00129 0.00129 -0.87120 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.005949 0.001800 NO RMS Displacement 0.001789 0.001200 NO Predicted change in Energy=-9.742243D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218282 1.056960 -0.004118 2 6 0 -2.488265 0.196053 0.789393 3 6 0 -0.546429 0.566405 0.039085 4 6 0 -0.289688 1.924036 0.048920 5 6 0 -1.964562 2.967278 0.809800 6 6 0 -2.956203 2.443498 0.006065 7 1 0 -0.135620 -0.082812 0.802119 8 1 0 -2.115437 0.494863 1.764153 9 1 0 -2.574659 -0.876155 0.673282 10 1 0 -3.431609 3.065393 -0.751969 11 1 0 -3.885877 0.662286 -0.769570 12 1 0 0.327749 2.367756 0.819835 13 1 0 -0.342671 2.502707 -0.865374 14 1 0 -1.653182 3.998508 0.709025 15 1 0 -1.729066 2.539182 1.779187 16 1 0 -0.804283 0.059862 -0.883166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.716856 2.114438 0.000000 4 C 3.054717 2.892744 1.381728 0.000000 5 C 2.425612 2.820350 2.892973 2.114827 0.000000 6 C 1.411126 2.425609 3.054764 2.716980 1.379742 7 H 3.384066 2.369149 1.082805 2.149066 3.556422 8 H 2.158472 1.085562 2.332973 2.884080 2.654503 9 H 2.147104 1.081932 2.568444 3.667696 3.893949 10 H 2.153739 3.390989 3.898072 3.437409 2.144988 11 H 1.089664 2.145008 3.437300 3.898014 3.390996 12 H 3.869292 3.556284 2.149098 1.082787 2.369433 13 H 3.331828 3.558438 2.146818 1.083328 2.377512 14 H 3.407464 3.893904 3.667840 2.568714 1.081918 15 H 2.755889 2.654493 2.884169 2.333246 1.085558 16 H 2.755779 2.377351 1.083339 2.146797 3.558856 6 7 8 9 10 6 C 0.000000 7 H 3.869320 0.000000 8 H 2.755892 2.275719 0.000000 9 H 3.407471 2.568055 1.811236 0.000000 10 H 1.089669 4.815592 3.830248 4.278026 0.000000 11 H 2.153746 4.133982 3.095519 2.483529 2.445730 12 H 3.384125 2.494055 3.220035 4.355274 4.134009 13 H 2.755624 3.083555 3.753471 4.331967 3.141816 14 H 2.147108 4.355322 3.688157 4.961123 2.483547 15 H 2.158468 3.220028 2.080565 3.688168 3.095529 16 H 3.332149 1.818696 2.986076 2.536314 3.994155 11 12 13 14 15 11 H 0.000000 12 H 4.815546 0.000000 13 H 3.993825 1.818682 0.000000 14 H 4.278031 2.568213 2.536453 0.000000 15 H 3.830240 2.276011 2.986154 1.811252 0.000000 16 H 3.141981 3.083519 2.486141 4.332279 3.753715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259706 -0.706499 -0.285082 2 6 0 -0.378449 -1.410402 0.509684 3 6 0 1.456920 -0.689833 -0.253894 4 6 0 1.455957 0.691895 -0.254037 5 6 0 -0.380769 1.409947 0.509726 6 6 0 -1.260816 0.704627 -0.285088 7 1 0 1.984955 -1.245516 0.510870 8 1 0 -0.063637 -1.040269 1.480426 9 1 0 -0.263835 -2.480722 0.400799 10 1 0 -1.847194 1.221457 -1.044315 11 1 0 -1.845312 -1.224272 -1.044256 12 1 0 1.983160 1.248538 0.510576 13 1 0 1.291961 1.243912 -1.171633 14 1 0 -0.267654 2.480400 0.400719 15 1 0 -0.065311 1.040295 1.480436 16 1 0 1.294041 -1.242228 -1.171474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993905 3.8661904 2.4557370 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 144.0476200167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 0.000354 0.000012 -0.008909 Ang= 1.02 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) = 0.112860208311 A.U. after 12 cycles NFock= 11 Conv=0.27D-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 -0.000000380 0.000073607 -0.000039160 2 6 0.000036623 -0.000037946 0.000019736 3 6 -0.000028924 -0.000077045 0.000009698 4 6 -0.000020322 0.000086499 0.000015630 5 6 0.000063521 0.000012559 0.000014201 6 6 -0.000030979 -0.000065465 -0.000042894 7 1 -0.000000358 0.000005335 0.000007087 8 1 0.000012618 0.000000991 -0.000002242 9 1 -0.000001631 -0.000001072 0.000001819 10 1 -0.000006476 0.000000712 0.000004281 11 1 -0.000005604 0.000001315 0.000003758 12 1 -0.000007074 -0.000003774 0.000012391 13 1 -0.000006043 0.000004813 -0.000003118 14 1 -0.000005100 0.000005642 0.000005570 15 1 0.000014760 -0.000004320 -0.000006418 16 1 -0.000014631 -0.000001850 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086499 RMS 0.000028077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072771 RMS 0.000012196 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 --- -0.07880 0.00176 0.00592 0.00675 0.00906 Eigenvalues --- 0.01149 0.01209 0.01705 0.01834 0.02020 Eigenvalues --- 0.02202 0.02453 0.02505 0.02581 0.02845 Eigenvalues --- 0.03196 0.03826 0.03845 0.04066 0.04208 Eigenvalues --- 0.04386 0.04947 0.05588 0.05753 0.08404 Eigenvalues --- 0.10722 0.10929 0.12330 0.22339 0.22425 Eigenvalues --- 0.24366 0.24694 0.26438 0.26907 0.26948 Eigenvalues --- 0.27225 0.27377 0.27733 0.39485 0.58019 Eigenvalues --- 0.58530 0.66462 Eigenvectors required to have negative eigenvalues: R10 R4 D28 D30 D51 1 -0.53756 -0.52933 -0.16281 0.16237 -0.15742 D2 R2 D52 D5 R7 1 0.15260 -0.13820 -0.13689 0.13130 0.12961 RFO step: Lambda0=4.632196696D-08 Lambda=-9.65156540D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013026 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00005 0.00000 0.00000 0.00000 2.60737 R2 2.66664 -0.00004 0.00000 -0.00003 -0.00003 2.66661 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 3.99571 -0.00003 0.00000 0.00051 0.00051 3.99622 R5 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R7 2.61109 0.00007 0.00000 0.00004 0.00004 2.61113 R8 2.04621 0.00000 0.00000 -0.00001 -0.00001 2.04619 R9 2.04721 0.00000 0.00000 -0.00001 -0.00001 2.04720 R10 3.99644 -0.00003 0.00000 -0.00019 -0.00019 3.99625 R11 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R12 2.04719 0.00001 0.00000 0.00001 0.00001 2.04720 R13 2.60733 0.00005 0.00000 0.00004 0.00004 2.60737 R14 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 4.30049 -0.00001 0.00000 -0.00059 -0.00059 4.29989 R18 4.30104 -0.00002 0.00000 -0.00106 -0.00106 4.29998 A1 2.10676 0.00001 0.00000 0.00008 0.00008 2.10684 A2 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A3 2.06547 0.00000 0.00000 -0.00002 -0.00002 2.06545 A4 1.74420 -0.00001 0.00000 -0.00017 -0.00017 1.74403 A5 2.12512 0.00000 0.00000 0.00008 0.00008 2.12520 A6 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A7 1.52579 0.00000 0.00000 -0.00038 -0.00038 1.52541 A8 1.78118 0.00000 0.00000 0.00013 0.00013 1.78131 A9 1.97858 0.00000 0.00000 0.00003 0.00003 1.97861 A10 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91789 A11 1.56415 0.00001 0.00000 -0.00014 -0.00014 1.56401 A12 1.57239 -0.00001 0.00000 -0.00028 -0.00028 1.57211 A13 2.11017 0.00000 0.00000 -0.00003 -0.00003 2.11014 A14 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A15 1.99309 0.00000 0.00000 0.00013 0.00013 1.99323 A16 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A17 2.11025 0.00000 0.00000 -0.00011 -0.00011 2.11014 A18 2.10569 0.00000 0.00000 0.00004 0.00004 2.10573 A19 1.56409 0.00001 0.00000 -0.00008 -0.00008 1.56401 A20 1.57221 -0.00001 0.00000 -0.00009 -0.00009 1.57212 A21 1.99311 0.00000 0.00000 0.00011 0.00011 1.99322 A22 1.74401 -0.00001 0.00000 0.00000 0.00000 1.74401 A23 1.78109 0.00001 0.00000 0.00025 0.00025 1.78133 A24 1.52572 0.00000 0.00000 -0.00031 -0.00031 1.52541 A25 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11112 A26 2.12515 0.00000 0.00000 0.00005 0.00005 2.12520 A27 1.97863 0.00000 0.00000 -0.00002 -0.00002 1.97861 A28 2.10679 0.00000 0.00000 0.00005 0.00005 2.10684 A29 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A30 2.09687 0.00000 0.00000 -0.00001 -0.00001 2.09686 A31 1.38537 -0.00001 0.00000 0.00014 0.00014 1.38551 A32 1.41954 0.00000 0.00000 0.00037 0.00037 1.41991 A33 1.38539 -0.00001 0.00000 0.00010 0.00010 1.38549 A34 1.41957 0.00000 0.00000 0.00033 0.00033 1.41989 D1 -1.04068 0.00000 0.00000 -0.00002 -0.00002 -1.04070 D2 0.58486 -0.00001 0.00000 -0.00056 -0.00056 0.58430 D3 -2.97149 0.00000 0.00000 -0.00008 -0.00008 -2.97157 D4 1.91842 0.00000 0.00000 0.00023 0.00023 1.91866 D5 -2.73922 0.00000 0.00000 -0.00031 -0.00031 -2.73953 D6 -0.01239 0.00000 0.00000 0.00017 0.00017 -0.01222 D7 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00002 D8 2.96226 0.00001 0.00000 0.00034 0.00034 2.96259 D9 -2.96241 -0.00001 0.00000 -0.00013 -0.00013 -2.96254 D10 -0.00007 0.00000 0.00000 0.00009 0.00009 0.00002 D11 0.90879 0.00000 0.00000 0.00001 0.00001 0.90880 D12 3.05453 0.00000 0.00000 -0.00009 -0.00009 3.05444 D13 -1.23556 0.00000 0.00000 0.00004 0.00004 -1.23552 D14 -1.21712 0.00000 0.00000 0.00001 0.00001 -1.21711 D15 0.92862 0.00000 0.00000 -0.00010 -0.00010 0.92852 D16 2.92171 0.00000 0.00000 0.00003 0.00003 2.92175 D17 3.08778 0.00000 0.00000 0.00005 0.00005 3.08782 D18 -1.04967 0.00000 0.00000 -0.00006 -0.00006 -1.04973 D19 0.94343 0.00000 0.00000 0.00008 0.00008 0.94350 D20 -2.14261 0.00001 0.00000 0.00043 0.00043 -2.14218 D21 -0.39566 0.00000 0.00000 0.00000 0.00000 -0.39566 D22 1.38493 0.00000 0.00000 -0.00002 -0.00002 1.38491 D23 0.00009 0.00000 0.00000 -0.00006 -0.00006 0.00003 D24 1.78063 0.00000 0.00000 -0.00015 -0.00015 1.78048 D25 -1.78846 0.00001 0.00000 -0.00002 -0.00002 -1.78848 D26 -1.78057 0.00000 0.00000 0.00017 0.00017 -1.78040 D27 -0.00003 0.00000 0.00000 0.00007 0.00007 0.00005 D28 2.71407 0.00000 0.00000 0.00021 0.00021 2.71428 D29 1.78893 -0.00001 0.00000 -0.00040 -0.00040 1.78853 D30 -2.71371 0.00000 0.00000 -0.00049 -0.00049 -2.71421 D31 0.00038 0.00000 0.00000 -0.00036 -0.00036 0.00002 D32 -0.39875 0.00000 0.00000 -0.00001 -0.00001 -0.39875 D33 1.57544 0.00000 0.00000 -0.00016 -0.00016 1.57528 D34 -1.96831 0.00000 0.00000 0.00036 0.00036 -1.96794 D35 -0.90893 0.00000 0.00000 0.00008 0.00008 -0.90884 D36 -3.08787 0.00000 0.00000 0.00000 0.00000 -3.08787 D37 1.21699 0.00000 0.00000 0.00008 0.00008 1.21707 D38 -3.05470 0.00000 0.00000 0.00022 0.00022 -3.05449 D39 1.04953 0.00000 0.00000 0.00014 0.00014 1.04967 D40 -0.92879 0.00000 0.00000 0.00022 0.00022 -0.92857 D41 1.23537 0.00000 0.00000 0.00011 0.00011 1.23548 D42 -0.94358 0.00000 0.00000 0.00003 0.00003 -0.94355 D43 -2.92190 0.00000 0.00000 0.00010 0.00010 -2.92180 D44 -1.57528 0.00000 0.00000 0.00000 0.00000 -1.57528 D45 0.39874 0.00000 0.00000 0.00002 0.00002 0.39876 D46 1.96807 0.00000 0.00000 -0.00011 -0.00011 1.96796 D47 1.04067 0.00000 0.00000 0.00000 0.00000 1.04067 D48 -1.91846 0.00000 0.00000 -0.00022 -0.00022 -1.91869 D49 2.97126 0.00001 0.00000 0.00030 0.00030 2.97156 D50 0.01213 0.00000 0.00000 0.00008 0.00008 0.01221 D51 -0.58468 0.00001 0.00000 0.00035 0.00035 -0.58433 D52 2.73937 0.00000 0.00000 0.00013 0.00013 2.73950 D53 0.39565 0.00000 0.00000 0.00002 0.00002 0.39567 D54 2.14234 0.00000 0.00000 -0.00016 -0.00016 2.14217 D55 -1.38482 0.00000 0.00000 -0.00012 -0.00012 -1.38493 D56 0.87099 0.00000 0.00000 0.00010 0.00010 0.87110 D57 -0.87120 0.00000 0.00000 0.00005 0.00005 -0.87114 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000610 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-2.509674D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3797 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R17 R(7,8) 2.2757 -DE/DX = 0.0 ! ! R18 R(12,15) 2.276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7083 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1424 -DE/DX = 0.0 ! ! A3 A(6,1,11) 118.3425 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9352 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.7605 -DE/DX = 0.0 ! ! A6 A(1,2,9) 120.9559 -DE/DX = 0.0 ! ! A7 A(3,2,8) 87.4215 -DE/DX = 0.0 ! ! A8 A(3,2,9) 102.0539 -DE/DX = 0.0 ! ! A9 A(8,2,9) 113.3641 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8901 -DE/DX = 0.0 ! ! A11 A(2,3,7) 89.619 -DE/DX = 0.0 ! ! A12 A(2,3,16) 90.0916 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.904 -DE/DX = 0.0 ! ! A14 A(4,3,16) 120.6443 -DE/DX = 0.0 ! ! A15 A(7,3,16) 114.1959 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.883 -DE/DX = 0.0 ! ! A17 A(3,4,12) 120.9087 -DE/DX = 0.0 ! ! A18 A(3,4,13) 120.6472 -DE/DX = 0.0 ! ! A19 A(5,4,12) 89.6158 -DE/DX = 0.0 ! ! A20 A(5,4,13) 90.0809 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.1969 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9244 -DE/DX = 0.0 ! ! A23 A(4,5,14) 102.0488 -DE/DX = 0.0 ! ! A24 A(4,5,15) 87.4174 -DE/DX = 0.0 ! ! A25 A(6,5,14) 120.9591 -DE/DX = 0.0 ! ! A26 A(6,5,15) 121.7622 -DE/DX = 0.0 ! ! A27 A(14,5,15) 113.3672 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.71 -DE/DX = 0.0 ! ! A29 A(1,6,10) 118.3416 -DE/DX = 0.0 ! ! A30 A(5,6,10) 120.1419 -DE/DX = 0.0 ! ! A31 A(3,7,8) 79.376 -DE/DX = 0.0 ! ! A32 A(2,8,7) 81.3339 -DE/DX = 0.0 ! ! A33 A(4,12,15) 79.377 -DE/DX = 0.0 ! ! A34 A(5,15,12) 81.3352 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6267 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 33.51 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -170.2541 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 109.9174 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) -156.9458 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) -0.7099 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 169.7247 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -169.7337 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -0.0037 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0696 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 175.0116 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -70.7926 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -69.7358 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 53.2061 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 167.4019 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 176.9165 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -60.1415 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 54.0543 -DE/DX = 0.0 ! ! D20 D(1,2,8,7) -122.7626 -DE/DX = 0.0 ! ! D21 D(3,2,8,7) -22.6696 -DE/DX = 0.0 ! ! D22 D(9,2,8,7) 79.3508 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.005 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 102.0226 -DE/DX = 0.0 ! ! D25 D(2,3,4,13) -102.471 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) -102.0193 -DE/DX = 0.0 ! ! D27 D(7,3,4,12) -0.0017 -DE/DX = 0.0 ! ! D28 D(7,3,4,13) 155.5047 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 102.4981 -DE/DX = 0.0 ! ! D30 D(16,3,4,12) -155.4843 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) 0.0221 -DE/DX = 0.0 ! ! D32 D(2,3,7,8) -22.8465 -DE/DX = 0.0 ! ! D33 D(4,3,7,8) 90.266 -DE/DX = 0.0 ! ! D34 D(16,3,7,8) -112.7757 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -52.0776 -DE/DX = 0.0 ! ! D36 D(3,4,5,14) -176.9221 -DE/DX = 0.0 ! ! D37 D(3,4,5,15) 69.7283 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) -175.0217 -DE/DX = 0.0 ! ! D39 D(12,4,5,14) 60.1339 -DE/DX = 0.0 ! ! D40 D(12,4,5,15) -53.2157 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 70.7814 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) -54.0631 -DE/DX = 0.0 ! ! D43 D(13,4,5,15) -167.4127 -DE/DX = 0.0 ! ! D44 D(3,4,12,15) -90.257 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) 22.8462 -DE/DX = 0.0 ! ! D46 D(13,4,12,15) 112.7622 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 59.6257 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) -109.9199 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 170.2406 -DE/DX = 0.0 ! ! D50 D(14,5,6,10) 0.6949 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) -33.4997 -DE/DX = 0.0 ! ! D52 D(15,5,6,10) 156.9546 -DE/DX = 0.0 ! ! D53 D(4,5,15,12) 22.669 -DE/DX = 0.0 ! ! D54 D(6,5,15,12) 122.7469 -DE/DX = 0.0 ! ! D55 D(14,5,15,12) -79.3443 -DE/DX = 0.0 ! ! D56 D(3,7,8,2) 49.9043 -DE/DX = 0.0 ! ! D57 D(4,12,15,5) -49.9159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.218282 1.056960 -0.004118 2 6 0 -2.488265 0.196053 0.789393 3 6 0 -0.546429 0.566405 0.039085 4 6 0 -0.289688 1.924036 0.048920 5 6 0 -1.964562 2.967278 0.809800 6 6 0 -2.956203 2.443498 0.006065 7 1 0 -0.135620 -0.082812 0.802119 8 1 0 -2.115437 0.494863 1.764153 9 1 0 -2.574659 -0.876155 0.673282 10 1 0 -3.431609 3.065393 -0.751969 11 1 0 -3.885877 0.662286 -0.769570 12 1 0 0.327749 2.367756 0.819835 13 1 0 -0.342671 2.502707 -0.865374 14 1 0 -1.653182 3.998508 0.709025 15 1 0 -1.729066 2.539182 1.779187 16 1 0 -0.804283 0.059862 -0.883166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.716856 2.114438 0.000000 4 C 3.054717 2.892744 1.381728 0.000000 5 C 2.425612 2.820350 2.892973 2.114827 0.000000 6 C 1.411126 2.425609 3.054764 2.716980 1.379742 7 H 3.384066 2.369149 1.082805 2.149066 3.556422 8 H 2.158472 1.085562 2.332973 2.884080 2.654503 9 H 2.147104 1.081932 2.568444 3.667696 3.893949 10 H 2.153739 3.390989 3.898072 3.437409 2.144988 11 H 1.089664 2.145008 3.437300 3.898014 3.390996 12 H 3.869292 3.556284 2.149098 1.082787 2.369433 13 H 3.331828 3.558438 2.146818 1.083328 2.377512 14 H 3.407464 3.893904 3.667840 2.568714 1.081918 15 H 2.755889 2.654493 2.884169 2.333246 1.085558 16 H 2.755779 2.377351 1.083339 2.146797 3.558856 6 7 8 9 10 6 C 0.000000 7 H 3.869320 0.000000 8 H 2.755892 2.275719 0.000000 9 H 3.407471 2.568055 1.811236 0.000000 10 H 1.089669 4.815592 3.830248 4.278026 0.000000 11 H 2.153746 4.133982 3.095519 2.483529 2.445730 12 H 3.384125 2.494055 3.220035 4.355274 4.134009 13 H 2.755624 3.083555 3.753471 4.331967 3.141816 14 H 2.147108 4.355322 3.688157 4.961123 2.483547 15 H 2.158468 3.220028 2.080565 3.688168 3.095529 16 H 3.332149 1.818696 2.986076 2.536314 3.994155 11 12 13 14 15 11 H 0.000000 12 H 4.815546 0.000000 13 H 3.993825 1.818682 0.000000 14 H 4.278031 2.568213 2.536453 0.000000 15 H 3.830240 2.276011 2.986154 1.811252 0.000000 16 H 3.141981 3.083519 2.486141 4.332279 3.753715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259706 -0.706499 -0.285082 2 6 0 -0.378449 -1.410402 0.509684 3 6 0 1.456920 -0.689833 -0.253894 4 6 0 1.455957 0.691895 -0.254037 5 6 0 -0.380769 1.409947 0.509726 6 6 0 -1.260816 0.704627 -0.285088 7 1 0 1.984955 -1.245516 0.510870 8 1 0 -0.063637 -1.040269 1.480426 9 1 0 -0.263835 -2.480722 0.400799 10 1 0 -1.847194 1.221457 -1.044315 11 1 0 -1.845312 -1.224272 -1.044256 12 1 0 1.983160 1.248538 0.510576 13 1 0 1.291961 1.243912 -1.171633 14 1 0 -0.267654 2.480400 0.400719 15 1 0 -0.065311 1.040295 1.480436 16 1 0 1.294041 -1.242228 -1.171474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993905 3.8661904 2.4557370 ********************************************************************** 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 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42077 -0.30389 0.28793 -0.26969 -0.18313 2 1PX 0.08915 0.01591 0.08328 0.15004 0.01587 3 1PY 0.06858 -0.06949 -0.20456 -0.20380 0.12118 4 1PZ 0.05900 -0.01160 0.06470 0.17739 -0.00876 5 2 C 1S 0.34940 -0.08914 0.47061 0.36863 -0.04142 6 1PX -0.04156 0.11787 -0.05607 0.05856 0.16481 7 1PY 0.09842 -0.03972 -0.01119 -0.08491 -0.02294 8 1PZ -0.05785 0.03543 -0.05757 0.12106 0.05062 9 3 C 1S 0.27706 0.50624 0.11914 -0.12787 0.40901 10 1PX -0.04598 0.04477 -0.03279 -0.05734 0.03721 11 1PY 0.06282 0.14402 -0.08527 -0.08323 -0.27841 12 1PZ 0.01255 -0.00513 0.01094 0.06221 -0.00319 13 4 C 1S 0.27702 0.50614 -0.11957 -0.12804 -0.40900 14 1PX -0.04588 0.04498 0.03285 -0.05744 -0.03675 15 1PY -0.06290 -0.14403 -0.08507 0.08304 -0.27849 16 1PZ 0.01255 -0.00511 -0.01091 0.06219 0.00323 17 5 C 1S 0.34934 -0.08953 -0.47055 0.36869 0.04128 18 1PX -0.04141 0.11780 0.05600 0.05838 -0.16474 19 1PY -0.09849 0.03991 -0.01110 0.08500 -0.02322 20 1PZ -0.05785 0.03548 0.05757 0.12103 -0.05069 21 6 C 1S 0.42076 -0.30410 -0.28775 -0.26961 0.18323 22 1PX 0.08924 0.01573 -0.08297 0.14972 -0.01615 23 1PY -0.06845 0.06936 -0.20474 0.20409 0.12107 24 1PZ 0.05900 -0.01165 -0.06469 0.17741 0.00866 25 7 H 1S 0.11321 0.21071 0.07923 -0.01897 0.28971 26 8 H 1S 0.16153 -0.00772 0.17524 0.23629 0.03386 27 9 H 1S 0.12147 -0.01620 0.22682 0.21650 0.00733 28 10 H 1S 0.13872 -0.12365 -0.13515 -0.18305 0.11913 29 11 H 1S 0.13872 -0.12356 0.13523 -0.18310 -0.11905 30 12 H 1S 0.11318 0.21065 -0.07941 -0.01909 -0.28973 31 13 H 1S 0.11891 0.19661 -0.08215 -0.05945 -0.27196 32 14 H 1S 0.12144 -0.01638 -0.22680 0.21652 -0.00741 33 15 H 1S 0.16150 -0.00787 -0.17523 0.23630 -0.03396 34 16 H 1S 0.11893 0.19669 0.08198 -0.05936 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.28062 -0.00137 0.02509 -0.01989 0.01976 2 1PX -0.07032 0.12996 -0.20766 -0.18679 0.14013 3 1PY -0.16670 0.29731 0.03787 0.28595 0.05549 4 1PZ -0.11744 0.23170 -0.13229 -0.16004 0.07083 5 2 C 1S -0.23980 -0.06010 -0.00925 -0.00422 -0.02880 6 1PX -0.14996 0.01512 0.08318 0.24085 -0.00976 7 1PY 0.11903 0.34625 -0.09860 -0.04798 0.04881 8 1PZ -0.25305 0.15536 0.15885 0.30689 -0.14788 9 3 C 1S 0.14376 -0.01029 -0.00303 -0.02074 -0.02209 10 1PX 0.03194 -0.00568 0.20023 -0.10961 0.11618 11 1PY -0.09358 0.09580 -0.04450 -0.19084 -0.56129 12 1PZ -0.04975 0.13621 0.42622 -0.22203 0.02982 13 4 C 1S -0.14374 -0.01032 -0.00302 -0.02073 -0.02209 14 1PX -0.03176 -0.00554 0.20019 -0.10991 0.11538 15 1PY -0.09368 -0.09579 0.04488 0.19065 0.56145 16 1PZ 0.04969 0.13621 0.42619 -0.22212 0.02980 17 5 C 1S 0.23980 -0.06009 -0.00921 -0.00421 -0.02874 18 1PX 0.14980 0.01566 0.08304 0.24076 -0.00978 19 1PY 0.11929 -0.34620 0.09876 0.04832 -0.04929 20 1PZ 0.25303 0.15539 0.15882 0.30693 -0.14773 21 6 C 1S -0.28061 -0.00139 0.02504 -0.01987 0.01980 22 1PX 0.07057 0.13042 -0.20756 -0.18633 0.14036 23 1PY -0.16658 -0.29712 -0.03822 -0.28624 -0.05528 24 1PZ 0.11742 0.23172 -0.13228 -0.16004 0.07105 25 7 H 1S 0.07762 0.02113 0.28219 -0.07456 0.25516 26 8 H 1S -0.24395 0.14802 0.10464 0.23687 -0.10538 27 9 H 1S -0.18739 -0.26315 0.05766 0.03526 -0.03372 28 10 H 1S -0.25962 -0.24394 0.13823 0.04722 -0.10236 29 11 H 1S 0.25964 -0.24392 0.13829 0.04721 -0.10222 30 12 H 1S -0.07766 0.02110 0.28218 -0.07458 0.25523 31 13 H 1S -0.12469 -0.11910 -0.24208 0.19877 0.17005 32 14 H 1S 0.18741 -0.26314 0.05770 0.03524 -0.03404 33 15 H 1S 0.24394 0.14804 0.10464 0.23690 -0.10517 34 16 H 1S 0.12473 -0.11910 -0.24209 0.19871 0.17013 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.06368 -0.02311 0.06559 -0.04699 0.02024 2 1PX 0.14290 0.28427 -0.25132 0.04287 -0.14707 3 1PY 0.00425 0.18520 -0.02577 -0.38697 0.00517 4 1PZ 0.20132 -0.27625 -0.20658 -0.19843 -0.13763 5 2 C 1S 0.05072 0.00700 -0.05270 -0.00571 -0.01050 6 1PX -0.08791 0.31314 0.11361 0.07397 0.10592 7 1PY 0.48460 -0.04618 0.01158 0.32997 0.05706 8 1PZ 0.11754 -0.22614 0.29492 0.03721 0.23672 9 3 C 1S 0.02238 -0.01001 -0.00108 -0.00354 -0.00032 10 1PX 0.00027 -0.30328 0.11923 -0.16833 -0.15861 11 1PY -0.00383 0.03384 0.00188 -0.10886 0.00080 12 1PZ 0.04547 0.18970 0.26963 0.04940 -0.37585 13 4 C 1S -0.02242 -0.01002 0.00109 -0.00356 0.00031 14 1PX -0.00033 -0.30332 -0.11903 -0.16852 0.15841 15 1PY -0.00329 -0.03423 0.00176 0.10863 0.00113 16 1PZ -0.04538 0.18933 -0.26983 0.04917 0.37589 17 5 C 1S -0.05074 0.00706 0.05267 -0.00574 0.01051 18 1PX 0.08733 0.31287 -0.11395 0.07449 -0.10579 19 1PY 0.48470 0.04642 0.01126 -0.32988 0.05665 20 1PZ -0.11780 -0.22625 -0.29472 0.03755 -0.23673 21 6 C 1S -0.06367 -0.02313 -0.06557 -0.04696 -0.02029 22 1PX -0.14261 0.28486 0.25106 0.04208 0.14717 23 1PY 0.00386 -0.18478 -0.02505 0.38704 0.00559 24 1PZ -0.20142 -0.27592 0.20687 -0.19854 0.13737 25 7 H 1S 0.03509 -0.02487 0.20539 0.00895 -0.28245 26 8 H 1S 0.18661 -0.09127 0.20057 0.15837 0.18453 27 9 H 1S -0.34735 0.08503 -0.05391 -0.26967 -0.06262 28 10 H 1S 0.12690 -0.05466 -0.27259 0.22254 -0.16176 29 11 H 1S -0.12701 -0.05435 0.27269 0.22237 0.16191 30 12 H 1S -0.03487 -0.02513 -0.20536 0.00881 0.28240 31 13 H 1S 0.02449 -0.09148 0.19978 0.03143 -0.27951 32 14 H 1S 0.34735 0.08492 0.05375 -0.26971 0.06245 33 15 H 1S -0.18674 -0.09129 -0.20048 0.15858 -0.18439 34 16 H 1S -0.02434 -0.09183 -0.19963 0.03125 0.27951 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01734 0.03066 0.09827 1 1 C 1S -0.00055 -0.00640 0.00427 -0.01682 0.05374 2 1PX -0.20304 0.34394 -0.22927 0.34339 -0.30366 3 1PY -0.03528 0.02254 -0.04759 0.00953 -0.00313 4 1PZ 0.25108 -0.29922 0.20934 -0.29226 0.29849 5 2 C 1S -0.05715 0.04504 0.08134 0.01834 0.04931 6 1PX -0.46746 0.03978 0.47970 -0.02950 0.34801 7 1PY -0.16017 0.03981 0.14515 0.00663 0.09859 8 1PZ 0.26465 0.03992 -0.28353 0.02104 -0.17987 9 3 C 1S 0.02476 -0.07542 -0.04530 -0.07025 -0.05856 10 1PX 0.22280 0.47495 0.21339 0.48733 0.34856 11 1PY -0.02153 0.10060 0.04221 0.07074 0.05664 12 1PZ -0.11076 -0.18457 -0.09055 -0.19703 -0.14647 13 4 C 1S -0.02626 -0.07486 -0.04548 0.07006 0.05849 14 1PX -0.21332 0.47946 0.21502 -0.48681 -0.34849 15 1PY -0.02382 -0.09948 -0.04213 0.06992 0.05612 16 1PZ 0.10713 -0.18684 -0.09122 0.19684 0.14647 17 5 C 1S 0.05799 0.04387 0.08134 -0.01810 -0.04924 18 1PX 0.46851 0.03054 0.47995 0.03093 -0.34798 19 1PY -0.16029 -0.03658 -0.14450 0.00623 0.09803 20 1PZ -0.26383 0.04515 -0.28351 -0.02190 0.17978 21 6 C 1S 0.00041 -0.00640 0.00424 0.01682 -0.05373 22 1PX 0.21000 0.33984 -0.22845 -0.34408 0.30366 23 1PY -0.03535 -0.02130 0.04720 0.00913 -0.00264 24 1PZ -0.25705 -0.29410 0.20857 0.29284 -0.29842 25 7 H 1S 0.05213 -0.01058 -0.04863 0.04301 -0.00080 26 8 H 1S -0.00564 0.09712 -0.01215 0.07277 -0.01736 27 9 H 1S 0.04127 -0.00909 -0.00710 0.00186 0.02132 28 10 H 1S 0.05386 0.00610 0.03359 -0.01096 0.00103 29 11 H 1S -0.05369 0.00718 0.03355 0.01106 -0.00101 30 12 H 1S -0.05232 -0.00958 -0.04849 -0.04315 0.00075 31 13 H 1S -0.07588 -0.02273 -0.04268 -0.03133 -0.00197 32 14 H 1S -0.04146 -0.00829 -0.00706 -0.00186 -0.02133 33 15 H 1S 0.00761 0.09695 -0.01194 -0.07277 0.01737 34 16 H 1S 0.07546 -0.02426 -0.04281 0.03126 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S 0.14338 0.07220 -0.00620 0.02403 0.24211 2 1PX -0.05770 0.29674 -0.00657 0.00118 0.07246 3 1PY 0.56921 -0.06191 -0.03709 -0.01702 -0.15055 4 1PZ -0.04744 0.29518 0.00636 0.00454 0.06972 5 2 C 1S 0.03957 -0.14400 -0.02926 -0.01848 -0.14530 6 1PX -0.13034 0.22024 0.00109 0.00921 0.10985 7 1PY 0.22582 -0.08904 0.00186 -0.03985 -0.40398 8 1PZ -0.02708 0.31197 -0.00555 -0.01826 -0.07989 9 3 C 1S 0.01086 0.00309 0.20504 -0.02567 -0.01614 10 1PX -0.00028 -0.01143 -0.06930 -0.17188 0.00039 11 1PY 0.02358 -0.00187 0.62754 0.01874 0.01625 12 1PZ 0.00050 -0.00452 0.02455 -0.39952 0.04755 13 4 C 1S -0.01087 0.00308 -0.20532 -0.02407 -0.01615 14 1PX 0.00026 -0.01143 0.06706 -0.17240 0.00048 15 1PY 0.02358 0.00184 0.62741 -0.02383 -0.01608 16 1PZ -0.00050 -0.00453 -0.02770 -0.39915 0.04754 17 5 C 1S -0.03951 -0.14398 0.02908 -0.01870 -0.14522 18 1PX 0.12991 0.22010 -0.00104 0.00915 0.10917 19 1PY 0.22592 0.08948 0.00203 0.03982 0.40405 20 1PZ 0.02696 0.31192 0.00541 -0.01825 -0.07995 21 6 C 1S -0.14344 0.07209 0.00633 0.02397 0.24189 22 1PX 0.05667 0.29658 0.00664 0.00113 0.07213 23 1PY 0.56926 0.06258 -0.03698 0.01733 0.15083 24 1PZ 0.04733 0.29522 -0.00632 0.00458 0.06966 25 7 H 1S 0.00910 0.00536 0.16703 0.41182 -0.02783 26 8 H 1S -0.07512 -0.20595 0.01962 0.03845 0.28599 27 9 H 1S 0.24693 0.04562 0.02655 -0.02826 -0.29836 28 10 H 1S -0.11079 0.31073 0.01443 -0.02074 -0.16610 29 11 H 1S 0.11070 0.31074 -0.01453 -0.02065 -0.16612 30 12 H 1S -0.00909 0.00537 -0.16382 0.41294 -0.02791 31 13 H 1S -0.00330 -0.00744 -0.16805 -0.36514 0.06309 32 14 H 1S -0.24689 0.04550 -0.02660 -0.02804 -0.29835 33 15 H 1S 0.07517 -0.20588 -0.01935 0.03854 0.28597 34 16 H 1S 0.00330 -0.00744 0.16536 -0.36647 0.06317 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.35206 0.34037 -0.00623 0.07385 -0.15110 2 1PX -0.24872 -0.13150 -0.05838 -0.04241 -0.07848 3 1PY 0.03097 0.05520 0.03326 -0.00469 -0.28472 4 1PZ -0.17390 -0.15559 -0.08060 -0.07028 -0.10181 5 2 C 1S 0.21324 -0.16698 0.39974 0.00826 -0.18658 6 1PX -0.23196 -0.01910 0.04587 -0.01072 -0.05109 7 1PY 0.03838 -0.11583 -0.14263 -0.01551 0.36973 8 1PZ -0.34152 -0.15111 0.14484 0.01121 0.00798 9 3 C 1S 0.00714 -0.08889 0.09928 0.47085 -0.02656 10 1PX 0.01920 -0.03850 0.02262 0.13212 0.00506 11 1PY 0.00769 -0.02372 -0.06781 0.03113 -0.04030 12 1PZ -0.00275 -0.01450 -0.01958 0.06241 0.02919 13 4 C 1S -0.00715 0.08884 0.09912 -0.47068 0.02669 14 1PX -0.01919 0.03853 0.02246 -0.13211 -0.00499 15 1PY 0.00765 -0.02369 0.06802 0.03104 -0.04021 16 1PZ 0.00280 0.01456 -0.01957 -0.06249 -0.02921 17 5 C 1S -0.21329 0.16690 0.39969 -0.00847 0.18660 18 1PX 0.23191 0.01922 0.04570 0.01073 0.05079 19 1PY 0.03892 -0.11590 0.14249 -0.01552 0.36976 20 1PZ 0.34154 0.15100 0.14483 -0.01124 -0.00764 21 6 C 1S 0.35209 -0.34050 -0.00647 -0.07377 0.15160 22 1PX 0.24874 0.13143 -0.05828 0.04244 0.07881 23 1PY 0.03138 0.05533 -0.03320 -0.00455 -0.28421 24 1PZ 0.17401 0.15564 -0.08053 0.07029 0.10161 25 7 H 1S -0.00311 0.07164 -0.07827 -0.40789 -0.02346 26 8 H 1S 0.20164 0.31410 -0.32127 0.00308 0.02453 27 9 H 1S -0.14859 -0.00132 -0.38443 -0.00020 0.43426 28 10 H 1S -0.04801 0.39991 -0.05165 0.11406 0.11003 29 11 H 1S 0.04809 -0.39975 -0.05182 -0.11413 -0.11069 30 12 H 1S 0.00309 -0.07163 -0.07824 0.40777 0.02336 31 13 H 1S 0.00445 -0.03585 -0.10348 0.25277 -0.01887 32 14 H 1S 0.14847 0.00146 -0.38423 0.00037 -0.43422 33 15 H 1S -0.20157 -0.31401 -0.32132 -0.00292 -0.02485 34 16 H 1S -0.00440 0.03595 -0.10351 -0.25300 0.01872 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24445 0.24462 0.24928 1 1 C 1S -0.29833 0.01273 0.01745 0.06276 2 1PX 0.06782 0.01008 -0.03858 -0.19790 3 1PY 0.24328 0.02367 -0.01507 -0.05221 4 1PZ 0.12821 0.01384 -0.02874 -0.26133 5 2 C 1S 0.09223 -0.00060 0.10179 0.31165 6 1PX -0.12649 0.00491 0.04612 0.02328 7 1PY -0.14304 -0.02434 0.01137 0.08959 8 1PZ -0.22871 -0.01016 0.05691 0.17360 9 3 C 1S -0.04490 -0.10968 -0.35855 -0.06471 10 1PX -0.00377 0.16359 -0.05339 0.01036 11 1PY 0.03308 -0.00377 0.27289 0.01614 12 1PZ 0.00747 0.45136 0.04511 -0.00115 13 4 C 1S -0.04500 0.10589 -0.35990 0.06478 14 1PX -0.00375 -0.16425 -0.05128 -0.01038 15 1PY -0.03314 -0.00698 -0.27301 0.01618 16 1PZ 0.00743 -0.45094 0.04987 0.00113 17 5 C 1S 0.09249 0.00169 0.10169 -0.31175 18 1PX -0.12666 -0.00439 0.04617 -0.02346 19 1PY 0.14340 -0.02446 -0.01100 0.08957 20 1PZ -0.22885 0.01074 0.05674 -0.17363 21 6 C 1S -0.29809 -0.01256 0.01754 -0.06273 22 1PX 0.06826 -0.01052 -0.03842 0.19799 23 1PY -0.24362 0.02379 0.01472 -0.05187 24 1PZ 0.12832 -0.01415 -0.02850 0.26135 25 7 H 1S 0.04065 -0.26913 0.33276 0.05588 26 8 H 1S 0.17201 0.01528 -0.12839 -0.38431 27 9 H 1S -0.19881 -0.02475 -0.06162 -0.10420 28 10 H 1S 0.39646 -0.01120 -0.05110 0.28375 29 11 H 1S 0.39637 0.01068 -0.05134 -0.28376 30 12 H 1S 0.04079 0.27273 0.33016 -0.05594 31 13 H 1S 0.04552 -0.42447 0.37654 -0.05668 32 14 H 1S -0.19948 0.02408 -0.06188 0.10424 33 15 H 1S 0.17210 -0.01664 -0.12812 0.38441 34 16 H 1S 0.04545 0.42831 0.37189 0.05660 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05277 1.00951 3 1PY -0.02904 0.02695 0.99313 4 1PZ -0.03459 0.00520 0.02303 1.05072 5 2 C 1S 0.29852 0.36434 -0.23850 0.25171 1.12396 6 1PX -0.33428 0.19574 0.30689 -0.62766 0.03122 7 1PY 0.25580 0.34438 -0.06592 0.12716 -0.03045 8 1PZ -0.27035 -0.51660 0.18031 0.07669 0.03544 9 3 C 1S -0.00181 -0.02101 -0.00431 0.02366 0.01379 10 1PX 0.00222 -0.00771 0.00048 0.01325 -0.13465 11 1PY 0.00068 0.02387 0.00601 -0.02094 -0.01957 12 1PZ 0.00571 -0.00273 -0.00785 0.00324 0.04809 13 4 C 1S -0.00625 -0.03935 -0.00583 0.02950 -0.00427 14 1PX 0.01329 0.21629 0.02344 -0.17263 0.03245 15 1PY -0.00011 -0.02918 -0.00580 0.02452 -0.00090 16 1PZ -0.00548 -0.08631 -0.01118 0.06743 -0.01398 17 5 C 1S -0.00277 0.00710 -0.00747 -0.01580 -0.03376 18 1PX 0.00241 0.00219 0.02565 0.02081 -0.04145 19 1PY 0.01311 -0.01877 0.01552 0.00114 0.02945 20 1PZ -0.00891 0.01477 0.00070 -0.01489 0.01852 21 6 C 1S 0.28489 -0.01701 0.48754 0.03091 -0.00277 22 1PX -0.01626 0.36994 -0.01280 -0.24253 0.00709 23 1PY -0.48757 0.01439 -0.64805 -0.01669 0.00748 24 1PZ 0.03092 -0.24253 0.01632 0.31151 -0.01580 25 7 H 1S 0.00802 -0.03161 -0.00799 0.03354 -0.00044 26 8 H 1S 0.00168 -0.02995 0.00604 0.00071 0.55215 27 9 H 1S -0.01342 -0.01604 0.00250 -0.00266 0.55285 28 10 H 1S -0.01954 0.00769 -0.01994 -0.01001 0.03981 29 11 H 1S 0.56721 -0.42511 -0.38041 -0.56419 -0.01270 30 12 H 1S 0.00203 0.00866 0.00212 -0.00720 0.00898 31 13 H 1S 0.00161 0.00248 -0.00098 -0.00104 0.00882 32 14 H 1S 0.04892 -0.00314 0.06705 0.00972 0.01343 33 15 H 1S -0.01653 0.03885 -0.01704 -0.03441 0.00452 34 16 H 1S 0.00072 -0.02826 -0.00432 0.02080 0.00665 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00283 1.08813 8 1PZ 0.02434 0.04795 1.07116 9 3 C 1S 0.10910 0.04841 -0.06674 1.11898 10 1PX -0.39981 -0.14951 0.22198 0.01115 1.02284 11 1PY -0.08614 -0.01754 0.05009 -0.05836 -0.00965 12 1PZ 0.17381 0.05815 -0.09422 -0.00606 0.03902 13 4 C 1S 0.00869 -0.00408 -0.01254 0.30559 -0.07432 14 1PX 0.00861 0.00736 0.01818 -0.07368 0.66151 15 1PY 0.02250 0.01021 -0.01453 -0.49436 -0.05090 16 1PZ -0.00302 -0.00281 -0.00979 0.03037 -0.22461 17 5 C 1S -0.04136 -0.02950 0.01850 -0.00427 0.03243 18 1PX -0.22929 -0.07250 0.12794 0.00869 0.00868 19 1PY 0.07211 0.02699 -0.04451 0.00408 -0.00736 20 1PZ 0.12785 0.04470 -0.11501 -0.01254 0.01813 21 6 C 1S 0.00243 -0.01311 -0.00891 -0.00625 0.01329 22 1PX 0.00220 0.01875 0.01476 -0.03938 0.21618 23 1PY -0.02568 0.01551 -0.00067 0.00577 -0.02308 24 1PZ 0.02081 -0.00111 -0.01488 0.02951 -0.17249 25 7 H 1S 0.02489 0.00042 -0.01251 0.55471 0.38420 26 8 H 1S 0.24626 0.30663 0.70785 0.00530 -0.02221 27 9 H 1S 0.07350 -0.80668 -0.10565 -0.00498 0.00256 28 10 H 1S -0.05916 0.02661 -0.02000 0.00346 -0.00329 29 11 H 1S 0.01421 -0.00700 0.02011 0.00422 -0.02532 30 12 H 1S 0.03440 0.01422 -0.02080 -0.00972 0.01903 31 13 H 1S 0.03339 0.01344 -0.01840 -0.00745 0.01685 32 14 H 1S 0.01321 0.00997 -0.00217 0.00903 0.00543 33 15 H 1S 0.00085 0.01641 0.00241 -0.00852 0.05380 34 16 H 1S 0.01386 0.00272 -0.01077 0.55442 -0.14383 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00819 1.11572 13 4 C 1S 0.49428 0.03024 1.11899 14 1PX 0.05274 -0.22458 0.01107 1.02283 15 1PY -0.64641 0.01999 0.05838 0.00964 1.02277 16 1PZ -0.02016 0.19346 -0.00607 0.03902 -0.00811 17 5 C 1S 0.00094 -0.01397 0.01375 -0.13457 0.01935 18 1PX -0.02250 -0.00303 0.10907 -0.40010 0.08556 19 1PY 0.01016 0.00280 -0.04821 0.14892 -0.01720 20 1PZ 0.01456 -0.00977 -0.06668 0.22202 -0.04975 21 6 C 1S 0.00013 -0.00547 -0.00181 0.00221 -0.00068 22 1PX 0.02949 -0.08626 -0.02101 -0.00767 -0.02388 23 1PY -0.00578 0.01104 0.00428 -0.00051 0.00597 24 1PZ -0.02475 0.06737 0.02365 0.01321 0.02095 25 7 H 1S -0.39827 0.59518 -0.00971 0.01902 0.01501 26 8 H 1S 0.00134 0.01232 -0.00852 0.05385 -0.00730 27 9 H 1S -0.00106 -0.00025 0.00903 0.00547 -0.01367 28 10 H 1S -0.00007 0.00160 0.00421 -0.02533 0.00141 29 11 H 1S -0.00145 0.00861 0.00346 -0.00329 0.00007 30 12 H 1S -0.01499 -0.01897 0.55473 0.38359 0.39897 31 13 H 1S -0.01201 0.00265 0.55442 -0.14459 0.39632 32 14 H 1S 0.01366 -0.00215 -0.00498 0.00256 0.00107 33 15 H 1S 0.00738 -0.01922 0.00530 -0.02220 -0.00137 34 16 H 1S -0.39664 -0.69518 -0.00745 0.01686 0.01202 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.04807 1.12397 18 1PX 0.17393 0.03117 0.98519 19 1PY -0.05791 0.03051 -0.00300 1.08812 20 1PZ -0.09425 0.03544 0.02440 -0.04791 1.07117 21 6 C 1S 0.00571 0.29853 -0.33385 -0.25634 -0.27037 22 1PX -0.00274 0.36391 0.19690 -0.34401 -0.51634 23 1PY 0.00784 0.23910 -0.30647 -0.06695 -0.18115 24 1PZ 0.00324 0.25178 -0.62746 -0.12813 0.07666 25 7 H 1S -0.01898 0.00897 0.03442 -0.01417 -0.02080 26 8 H 1S -0.01925 0.00453 0.00089 -0.01641 0.00241 27 9 H 1S -0.00215 0.01343 0.01324 -0.00996 -0.00218 28 10 H 1S 0.00862 -0.01270 0.01419 0.00703 0.02011 29 11 H 1S 0.00160 0.03981 -0.05910 -0.02671 -0.02000 30 12 H 1S 0.59508 -0.00044 0.02489 -0.00038 -0.01251 31 13 H 1S -0.69520 0.00665 0.01386 -0.00270 -0.01078 32 14 H 1S -0.00025 0.55286 0.07233 0.80676 -0.10572 33 15 H 1S 0.01232 0.55216 0.24679 -0.30625 0.70783 34 16 H 1S 0.00263 0.00883 0.03344 -0.01341 -0.01842 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX -0.05281 1.00959 23 1PY 0.02895 -0.02691 0.99304 24 1PZ -0.03460 0.00526 -0.02303 1.05069 25 7 H 1S 0.00203 0.00867 -0.00211 -0.00720 0.86255 26 8 H 1S -0.01653 0.03883 0.01710 -0.03441 0.00607 27 9 H 1S 0.04892 -0.00303 -0.06705 0.00971 0.00681 28 10 H 1S 0.56720 -0.42568 0.37972 -0.56422 0.00248 29 11 H 1S -0.01954 0.00766 0.01995 -0.01001 0.00014 30 12 H 1S 0.00802 -0.03162 0.00793 0.03352 -0.02606 31 13 H 1S 0.00072 -0.02822 0.00427 0.02076 0.07692 32 14 H 1S -0.01343 -0.01602 -0.00253 -0.00267 -0.00197 33 15 H 1S 0.00168 -0.02994 -0.00609 0.00070 0.00585 34 16 H 1S 0.00161 0.00248 0.00099 -0.00105 -0.01057 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S -0.00634 0.86535 28 10 H 1S 0.00759 -0.01274 0.86250 29 11 H 1S 0.07758 -0.01992 -0.01510 0.86250 30 12 H 1S 0.00585 -0.00197 0.00015 0.00247 0.86255 31 13 H 1S 0.00253 -0.00233 0.00669 0.00308 -0.01057 32 14 H 1S 0.00060 0.00219 -0.01991 -0.01274 0.00681 33 15 H 1S 0.04883 0.00060 0.07758 0.00759 0.00607 34 16 H 1S 0.00107 0.00618 0.00308 0.00669 0.07692 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S 0.00619 0.86534 33 15 H 1S 0.00107 -0.00634 0.85080 34 16 H 1S -0.02618 -0.00233 0.00253 0.85616 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX 0.00000 1.00951 3 1PY 0.00000 0.00000 0.99313 4 1PZ 0.00000 0.00000 0.00000 1.05072 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12396 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.98515 7 1PY 0.00000 1.08813 8 1PZ 0.00000 0.00000 1.07116 9 3 C 1S 0.00000 0.00000 0.00000 1.11898 10 1PX 0.00000 0.00000 0.00000 0.00000 1.02284 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11899 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99304 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S 0.00000 0.86534 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00951 3 1PY 0.99313 4 1PZ 1.05072 5 2 C 1S 1.12396 6 1PX 0.98515 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.11898 10 1PX 1.02284 11 1PY 1.02274 12 1PZ 1.11572 13 4 C 1S 1.11899 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08812 20 1PZ 1.07117 21 6 C 1S 1.10057 22 1PX 1.00959 23 1PY 0.99304 24 1PZ 1.05069 25 7 H 1S 0.86255 26 8 H 1S 0.85080 27 9 H 1S 0.86535 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.86255 31 13 H 1S 0.85616 32 14 H 1S 0.86534 33 15 H 1S 0.85080 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153940 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268452 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153886 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865349 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856158 0.000000 0.000000 0.000000 14 H 0.000000 0.865343 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.856158 Mulliken charges: 1 1 C -0.153940 2 C -0.268399 3 C -0.280288 4 C -0.280328 5 C -0.268452 6 C -0.153886 7 H 0.137447 8 H 0.149198 9 H 0.134651 10 H 0.137500 11 H 0.137504 12 H 0.137450 13 H 0.143842 14 H 0.134657 15 H 0.149201 16 H 0.143842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 2 C 0.015450 3 C 0.001001 4 C 0.000964 5 C 0.015406 6 C -0.016386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5322 Y= 0.0002 Z= 0.1474 Tot= 0.5523 N-N= 1.440476200167D+02 E-N=-2.461451950729D+02 KE=-2.102712987069D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075211 2 O -0.952681 -0.971446 3 O -0.926215 -0.941262 4 O -0.805958 -0.818322 5 O -0.751847 -0.777573 6 O -0.656489 -0.680201 7 O -0.619261 -0.613090 8 O -0.588245 -0.586480 9 O -0.530466 -0.499586 10 O -0.512354 -0.489816 11 O -0.501738 -0.505148 12 O -0.462315 -0.453842 13 O -0.461040 -0.480575 14 O -0.440202 -0.447698 15 O -0.429244 -0.457712 16 O -0.327554 -0.360872 17 O -0.325324 -0.354732 18 V 0.017338 -0.260062 19 V 0.030657 -0.254571 20 V 0.098270 -0.218327 21 V 0.184948 -0.168037 22 V 0.193663 -0.188133 23 V 0.209703 -0.151700 24 V 0.210090 -0.237071 25 V 0.216297 -0.211588 26 V 0.218235 -0.178874 27 V 0.224921 -0.243723 28 V 0.229019 -0.244550 29 V 0.234960 -0.245844 30 V 0.238254 -0.189016 31 V 0.239731 -0.207080 32 V 0.244450 -0.201755 33 V 0.244617 -0.228605 34 V 0.249280 -0.209637 Total kinetic energy from orbitals=-2.102712987069D+01 1|1| IMPERIAL COLLEGE-CHWS-267|FTS|RPM6|ZDO|C6H10|JHT114|06-Feb-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-3.2182815234,1. 0569601179,-0.0041180929|C,-2.4882650412,0.19605298,0.7893926758|C,-0. 546428975,0.5664053253,0.0390851684|C,-0.2896880437,1.9240358478,0.048 9197703|C,-1.9645616526,2.9672782762,0.8097997872|C,-2.9562032416,2.44 34983476,0.0060649073|H,-0.1356195267,-0.0828117244,0.8021188821|H,-2. 1154373122,0.494863331,1.7641527139|H,-2.5746588261,-0.8761554785,0.67 32816313|H,-3.4316085272,3.0653933513,-0.7519689024|H,-3.8858774623,0. 6622857841,-0.7695697226|H,0.3277487399,2.3677564868,0.8198352445|H,-0 .342671087,2.502707148,-0.8653735982|H,-1.6531824877,3.9985078814,0.70 90253562|H,-1.7290655026,2.5391821984,1.7791865822|H,-0.8042832908,0.0 59861527,-0.8831664029||Version=EM64W-G09RevD.01|State=1-A|HF=0.112860 2|RMSD=2.699e-009|RMSF=2.808e-005|Dipole=0.2054014,-0.0393576,0.058921 |PG=C01 [X(C6H10)]||@ You don't have to suffer to be a poet. Adolescence is enough suffering for anyone. -- John Ciardi Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:56:50 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-3.2182815234,1.0569601179,-0.0041180929 C,0,-2.4882650412,0.19605298,0.7893926758 C,0,-0.546428975,0.5664053253,0.0390851684 C,0,-0.2896880437,1.9240358478,0.0489197703 C,0,-1.9645616526,2.9672782762,0.8097997872 C,0,-2.9562032416,2.4434983476,0.0060649073 H,0,-0.1356195267,-0.0828117244,0.8021188821 H,0,-2.1154373122,0.494863331,1.7641527139 H,0,-2.5746588261,-0.8761554785,0.6732816313 H,0,-3.4316085272,3.0653933513,-0.7519689024 H,0,-3.8858774623,0.6622857841,-0.7695697226 H,0,0.3277487399,2.3677564868,0.8198352445 H,0,-0.342671087,2.502707148,-0.8653735982 H,0,-1.6531824877,3.9985078814,0.7090253562 H,0,-1.7290655026,2.5391821984,1.7791865822 H,0,-0.8042832908,0.059861527,-0.8831664029 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4111 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0897 calculate D2E/DX2 analytically ! ! R4 R(2,3) 2.1144 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.0856 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0819 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3817 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0828 calculate D2E/DX2 analytically ! ! R9 R(3,16) 1.0833 calculate D2E/DX2 analytically ! ! R10 R(4,5) 2.1148 calculate D2E/DX2 analytically ! ! R11 R(4,12) 1.0828 calculate D2E/DX2 analytically ! ! R12 R(4,13) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.3797 calculate D2E/DX2 analytically ! ! R14 R(5,14) 1.0819 calculate D2E/DX2 analytically ! ! R15 R(5,15) 1.0856 calculate D2E/DX2 analytically ! ! R16 R(6,10) 1.0897 calculate D2E/DX2 analytically ! ! R17 R(7,8) 2.2757 calculate D2E/DX2 analytically ! ! R18 R(12,15) 2.276 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 120.7083 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 120.1424 calculate D2E/DX2 analytically ! ! A3 A(6,1,11) 118.3425 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 99.9352 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 121.7605 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 120.9559 calculate D2E/DX2 analytically ! ! A7 A(3,2,8) 87.4215 calculate D2E/DX2 analytically ! ! A8 A(3,2,9) 102.0539 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 113.3641 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8901 calculate D2E/DX2 analytically ! ! A11 A(2,3,7) 89.619 calculate D2E/DX2 analytically ! ! A12 A(2,3,16) 90.0916 calculate D2E/DX2 analytically ! ! A13 A(4,3,7) 120.904 calculate D2E/DX2 analytically ! ! A14 A(4,3,16) 120.6443 calculate D2E/DX2 analytically ! ! A15 A(7,3,16) 114.1959 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 109.883 calculate D2E/DX2 analytically ! ! A17 A(3,4,12) 120.9087 calculate D2E/DX2 analytically ! ! A18 A(3,4,13) 120.6472 calculate D2E/DX2 analytically ! ! A19 A(5,4,12) 89.6158 calculate D2E/DX2 analytically ! ! A20 A(5,4,13) 90.0809 calculate D2E/DX2 analytically ! ! A21 A(12,4,13) 114.1969 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 99.9244 calculate D2E/DX2 analytically ! ! A23 A(4,5,14) 102.0488 calculate D2E/DX2 analytically ! ! A24 A(4,5,15) 87.4174 calculate D2E/DX2 analytically ! ! A25 A(6,5,14) 120.9591 calculate D2E/DX2 analytically ! ! A26 A(6,5,15) 121.7622 calculate D2E/DX2 analytically ! ! A27 A(14,5,15) 113.3672 calculate D2E/DX2 analytically ! ! A28 A(1,6,5) 120.71 calculate D2E/DX2 analytically ! ! A29 A(1,6,10) 118.3416 calculate D2E/DX2 analytically ! ! A30 A(5,6,10) 120.1419 calculate D2E/DX2 analytically ! ! A31 A(3,7,8) 79.376 calculate D2E/DX2 analytically ! ! A32 A(2,8,7) 81.3339 calculate D2E/DX2 analytically ! ! A33 A(4,12,15) 79.377 calculate D2E/DX2 analytically ! ! A34 A(5,15,12) 81.3352 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -59.6267 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 33.51 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,9) -170.2541 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 109.9174 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,8) -156.9458 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,9) -0.7099 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -0.0053 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,10) 169.7247 calculate D2E/DX2 analytically ! ! D9 D(11,1,6,5) -169.7337 calculate D2E/DX2 analytically ! ! D10 D(11,1,6,10) -0.0037 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 52.0696 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,7) 175.0116 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,16) -70.7926 calculate D2E/DX2 analytically ! ! D14 D(8,2,3,4) -69.7358 calculate D2E/DX2 analytically ! ! D15 D(8,2,3,7) 53.2061 calculate D2E/DX2 analytically ! ! D16 D(8,2,3,16) 167.4019 calculate D2E/DX2 analytically ! ! D17 D(9,2,3,4) 176.9165 calculate D2E/DX2 analytically ! ! D18 D(9,2,3,7) -60.1415 calculate D2E/DX2 analytically ! ! D19 D(9,2,3,16) 54.0543 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,7) -122.7626 calculate D2E/DX2 analytically ! ! D21 D(3,2,8,7) -22.6696 calculate D2E/DX2 analytically ! ! D22 D(9,2,8,7) 79.3508 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.005 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,12) 102.0226 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,13) -102.471 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,5) -102.0193 calculate D2E/DX2 analytically ! ! D27 D(7,3,4,12) -0.0017 calculate D2E/DX2 analytically ! ! D28 D(7,3,4,13) 155.5047 calculate D2E/DX2 analytically ! ! D29 D(16,3,4,5) 102.4981 calculate D2E/DX2 analytically ! ! D30 D(16,3,4,12) -155.4843 calculate D2E/DX2 analytically ! ! D31 D(16,3,4,13) 0.0221 calculate D2E/DX2 analytically ! ! D32 D(2,3,7,8) -22.8465 calculate D2E/DX2 analytically ! ! D33 D(4,3,7,8) 90.266 calculate D2E/DX2 analytically ! ! D34 D(16,3,7,8) -112.7757 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,6) -52.0776 calculate D2E/DX2 analytically ! ! D36 D(3,4,5,14) -176.9221 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,15) 69.7283 calculate D2E/DX2 analytically ! ! D38 D(12,4,5,6) -175.0217 calculate D2E/DX2 analytically ! ! D39 D(12,4,5,14) 60.1339 calculate D2E/DX2 analytically ! ! D40 D(12,4,5,15) -53.2157 calculate D2E/DX2 analytically ! ! D41 D(13,4,5,6) 70.7814 calculate D2E/DX2 analytically ! ! D42 D(13,4,5,14) -54.0631 calculate D2E/DX2 analytically ! ! D43 D(13,4,5,15) -167.4127 calculate D2E/DX2 analytically ! ! D44 D(3,4,12,15) -90.257 calculate D2E/DX2 analytically ! ! D45 D(5,4,12,15) 22.8462 calculate D2E/DX2 analytically ! ! D46 D(13,4,12,15) 112.7622 calculate D2E/DX2 analytically ! ! D47 D(4,5,6,1) 59.6257 calculate D2E/DX2 analytically ! ! D48 D(4,5,6,10) -109.9199 calculate D2E/DX2 analytically ! ! D49 D(14,5,6,1) 170.2406 calculate D2E/DX2 analytically ! ! D50 D(14,5,6,10) 0.6949 calculate D2E/DX2 analytically ! ! D51 D(15,5,6,1) -33.4997 calculate D2E/DX2 analytically ! ! D52 D(15,5,6,10) 156.9546 calculate D2E/DX2 analytically ! ! D53 D(4,5,15,12) 22.669 calculate D2E/DX2 analytically ! ! D54 D(6,5,15,12) 122.7469 calculate D2E/DX2 analytically ! ! D55 D(14,5,15,12) -79.3443 calculate D2E/DX2 analytically ! ! D56 D(3,7,8,2) 49.9043 calculate D2E/DX2 analytically ! ! D57 D(4,12,15,5) -49.9159 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 -3.218282 1.056960 -0.004118 2 6 0 -2.488265 0.196053 0.789393 3 6 0 -0.546429 0.566405 0.039085 4 6 0 -0.289688 1.924036 0.048920 5 6 0 -1.964562 2.967278 0.809800 6 6 0 -2.956203 2.443498 0.006065 7 1 0 -0.135620 -0.082812 0.802119 8 1 0 -2.115437 0.494863 1.764153 9 1 0 -2.574659 -0.876155 0.673282 10 1 0 -3.431609 3.065393 -0.751969 11 1 0 -3.885877 0.662286 -0.769570 12 1 0 0.327749 2.367756 0.819835 13 1 0 -0.342671 2.502707 -0.865374 14 1 0 -1.653182 3.998508 0.709025 15 1 0 -1.729066 2.539182 1.779187 16 1 0 -0.804283 0.059862 -0.883166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.716856 2.114438 0.000000 4 C 3.054717 2.892744 1.381728 0.000000 5 C 2.425612 2.820350 2.892973 2.114827 0.000000 6 C 1.411126 2.425609 3.054764 2.716980 1.379742 7 H 3.384066 2.369149 1.082805 2.149066 3.556422 8 H 2.158472 1.085562 2.332973 2.884080 2.654503 9 H 2.147104 1.081932 2.568444 3.667696 3.893949 10 H 2.153739 3.390989 3.898072 3.437409 2.144988 11 H 1.089664 2.145008 3.437300 3.898014 3.390996 12 H 3.869292 3.556284 2.149098 1.082787 2.369433 13 H 3.331828 3.558438 2.146818 1.083328 2.377512 14 H 3.407464 3.893904 3.667840 2.568714 1.081918 15 H 2.755889 2.654493 2.884169 2.333246 1.085558 16 H 2.755779 2.377351 1.083339 2.146797 3.558856 6 7 8 9 10 6 C 0.000000 7 H 3.869320 0.000000 8 H 2.755892 2.275719 0.000000 9 H 3.407471 2.568055 1.811236 0.000000 10 H 1.089669 4.815592 3.830248 4.278026 0.000000 11 H 2.153746 4.133982 3.095519 2.483529 2.445730 12 H 3.384125 2.494055 3.220035 4.355274 4.134009 13 H 2.755624 3.083555 3.753471 4.331967 3.141816 14 H 2.147108 4.355322 3.688157 4.961123 2.483547 15 H 2.158468 3.220028 2.080565 3.688168 3.095529 16 H 3.332149 1.818696 2.986076 2.536314 3.994155 11 12 13 14 15 11 H 0.000000 12 H 4.815546 0.000000 13 H 3.993825 1.818682 0.000000 14 H 4.278031 2.568213 2.536453 0.000000 15 H 3.830240 2.276011 2.986154 1.811252 0.000000 16 H 3.141981 3.083519 2.486141 4.332279 3.753715 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.259706 -0.706499 -0.285082 2 6 0 -0.378449 -1.410402 0.509684 3 6 0 1.456920 -0.689833 -0.253894 4 6 0 1.455957 0.691895 -0.254037 5 6 0 -0.380769 1.409947 0.509726 6 6 0 -1.260816 0.704627 -0.285088 7 1 0 1.984955 -1.245516 0.510870 8 1 0 -0.063637 -1.040269 1.480426 9 1 0 -0.263835 -2.480722 0.400799 10 1 0 -1.847194 1.221457 -1.044315 11 1 0 -1.845312 -1.224272 -1.044256 12 1 0 1.983160 1.248538 0.510576 13 1 0 1.291961 1.243912 -1.171633 14 1 0 -0.267654 2.480400 0.400719 15 1 0 -0.065311 1.040295 1.480436 16 1 0 1.294041 -1.242228 -1.171474 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993905 3.8661904 2.4557370 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -2.380498800850 -1.335089505327 -0.538726628376 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.715165173712 -2.665273129862 0.963162359750 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 2.753180098564 -1.303595915612 -0.479789424728 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.751360128922 1.307491626502 -0.480060027759 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -0.719549173516 2.664413230399 0.963242184230 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -2.382596560138 1.331551612233 -0.538738963680 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.751021669932 -2.353685046140 0.965403628480 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -0.120256700764 -1.965823632445 2.797599278934 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -0.498576559787 -4.687884441141 0.757400469993 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 -3.490690865659 2.308219780595 -1.973469997361 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -3.487133615824 -2.313539053372 -1.973357350299 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.747629247894 2.359393941955 0.964848863259 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 2.441453227958 2.350653259455 -2.214065039374 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 -0.505793103899 4.687276125027 0.757248989351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 -0.123419498845 1.965872286476 2.797619291341 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 2.445383083367 -2.347470730415 -2.213765130936 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 144.0476200167 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "H:\Y3T1\Computational - Transition State\Exercise 1\TS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860208312 A.U. after 2 cycles NFock= 1 Conv=0.62D-09 -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=4.88D-03 Max=3.26D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.40D-04 Max=8.90D-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=1.11D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.46D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.48D-07 Max=1.94D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.01D-08 Max=2.72D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=7.05D-09 Max=9.66D-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 -0.95268 -0.92622 -0.80596 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 Alpha occ. eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 Alpha occ. eigenvalues -- -0.32755 -0.32532 Alpha virt. eigenvalues -- 0.01734 0.03066 0.09827 0.18495 0.19366 Alpha virt. eigenvalues -- 0.20970 0.21009 0.21630 0.21824 0.22492 Alpha virt. eigenvalues -- 0.22902 0.23496 0.23825 0.23973 0.24445 Alpha virt. eigenvalues -- 0.24462 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95268 -0.92622 -0.80596 -0.75185 1 1 C 1S 0.42077 -0.30389 0.28793 -0.26969 -0.18313 2 1PX 0.08915 0.01591 0.08328 0.15004 0.01587 3 1PY 0.06858 -0.06949 -0.20456 -0.20380 0.12118 4 1PZ 0.05900 -0.01160 0.06470 0.17739 -0.00876 5 2 C 1S 0.34940 -0.08914 0.47061 0.36863 -0.04142 6 1PX -0.04156 0.11787 -0.05607 0.05856 0.16481 7 1PY 0.09842 -0.03972 -0.01119 -0.08491 -0.02294 8 1PZ -0.05785 0.03543 -0.05757 0.12106 0.05062 9 3 C 1S 0.27706 0.50624 0.11914 -0.12787 0.40901 10 1PX -0.04598 0.04477 -0.03279 -0.05734 0.03721 11 1PY 0.06282 0.14402 -0.08527 -0.08323 -0.27841 12 1PZ 0.01255 -0.00513 0.01094 0.06221 -0.00319 13 4 C 1S 0.27702 0.50614 -0.11957 -0.12804 -0.40900 14 1PX -0.04588 0.04498 0.03285 -0.05744 -0.03675 15 1PY -0.06290 -0.14403 -0.08507 0.08304 -0.27849 16 1PZ 0.01255 -0.00511 -0.01091 0.06219 0.00323 17 5 C 1S 0.34934 -0.08953 -0.47055 0.36869 0.04128 18 1PX -0.04141 0.11780 0.05600 0.05838 -0.16474 19 1PY -0.09849 0.03991 -0.01110 0.08500 -0.02322 20 1PZ -0.05785 0.03548 0.05757 0.12103 -0.05069 21 6 C 1S 0.42076 -0.30410 -0.28775 -0.26961 0.18323 22 1PX 0.08924 0.01573 -0.08297 0.14972 -0.01615 23 1PY -0.06845 0.06936 -0.20474 0.20409 0.12107 24 1PZ 0.05900 -0.01165 -0.06469 0.17741 0.00866 25 7 H 1S 0.11321 0.21071 0.07923 -0.01897 0.28971 26 8 H 1S 0.16153 -0.00772 0.17524 0.23629 0.03386 27 9 H 1S 0.12147 -0.01620 0.22682 0.21650 0.00733 28 10 H 1S 0.13872 -0.12365 -0.13515 -0.18305 0.11913 29 11 H 1S 0.13872 -0.12356 0.13523 -0.18310 -0.11905 30 12 H 1S 0.11318 0.21065 -0.07941 -0.01909 -0.28973 31 13 H 1S 0.11891 0.19661 -0.08215 -0.05945 -0.27196 32 14 H 1S 0.12144 -0.01638 -0.22680 0.21652 -0.00741 33 15 H 1S 0.16150 -0.00787 -0.17523 0.23630 -0.03396 34 16 H 1S 0.11893 0.19669 0.08198 -0.05936 0.27196 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61926 -0.58825 -0.53047 -0.51235 1 1 C 1S 0.28062 -0.00137 0.02509 -0.01989 0.01976 2 1PX -0.07032 0.12996 -0.20766 -0.18679 0.14013 3 1PY -0.16670 0.29731 0.03787 0.28595 0.05549 4 1PZ -0.11744 0.23170 -0.13229 -0.16004 0.07083 5 2 C 1S -0.23980 -0.06010 -0.00925 -0.00422 -0.02880 6 1PX -0.14996 0.01512 0.08318 0.24085 -0.00976 7 1PY 0.11903 0.34625 -0.09860 -0.04798 0.04881 8 1PZ -0.25305 0.15536 0.15885 0.30689 -0.14788 9 3 C 1S 0.14376 -0.01029 -0.00303 -0.02074 -0.02209 10 1PX 0.03194 -0.00568 0.20023 -0.10961 0.11618 11 1PY -0.09358 0.09580 -0.04450 -0.19084 -0.56129 12 1PZ -0.04975 0.13621 0.42622 -0.22203 0.02982 13 4 C 1S -0.14374 -0.01032 -0.00302 -0.02073 -0.02209 14 1PX -0.03176 -0.00554 0.20019 -0.10991 0.11538 15 1PY -0.09368 -0.09579 0.04488 0.19065 0.56145 16 1PZ 0.04969 0.13621 0.42619 -0.22212 0.02980 17 5 C 1S 0.23980 -0.06009 -0.00921 -0.00421 -0.02874 18 1PX 0.14980 0.01566 0.08304 0.24076 -0.00978 19 1PY 0.11929 -0.34620 0.09876 0.04832 -0.04929 20 1PZ 0.25303 0.15539 0.15882 0.30693 -0.14773 21 6 C 1S -0.28061 -0.00139 0.02504 -0.01987 0.01980 22 1PX 0.07057 0.13042 -0.20756 -0.18633 0.14036 23 1PY -0.16658 -0.29712 -0.03822 -0.28624 -0.05528 24 1PZ 0.11742 0.23172 -0.13228 -0.16004 0.07105 25 7 H 1S 0.07762 0.02113 0.28219 -0.07456 0.25516 26 8 H 1S -0.24395 0.14802 0.10464 0.23687 -0.10538 27 9 H 1S -0.18739 -0.26315 0.05766 0.03526 -0.03372 28 10 H 1S -0.25962 -0.24394 0.13823 0.04722 -0.10236 29 11 H 1S 0.25964 -0.24392 0.13829 0.04721 -0.10222 30 12 H 1S -0.07766 0.02110 0.28218 -0.07458 0.25523 31 13 H 1S -0.12469 -0.11910 -0.24208 0.19877 0.17005 32 14 H 1S 0.18741 -0.26314 0.05770 0.03524 -0.03404 33 15 H 1S 0.24394 0.14804 0.10464 0.23690 -0.10517 34 16 H 1S 0.12473 -0.11910 -0.24209 0.19871 0.17013 11 12 13 14 15 O O O O O Eigenvalues -- -0.50174 -0.46232 -0.46104 -0.44020 -0.42924 1 1 C 1S 0.06368 -0.02311 0.06559 -0.04699 0.02024 2 1PX 0.14290 0.28427 -0.25132 0.04287 -0.14707 3 1PY 0.00425 0.18520 -0.02577 -0.38697 0.00517 4 1PZ 0.20132 -0.27625 -0.20658 -0.19843 -0.13763 5 2 C 1S 0.05072 0.00700 -0.05270 -0.00571 -0.01050 6 1PX -0.08791 0.31314 0.11361 0.07397 0.10592 7 1PY 0.48460 -0.04618 0.01158 0.32997 0.05706 8 1PZ 0.11754 -0.22614 0.29492 0.03721 0.23672 9 3 C 1S 0.02238 -0.01001 -0.00108 -0.00354 -0.00032 10 1PX 0.00027 -0.30328 0.11923 -0.16833 -0.15861 11 1PY -0.00383 0.03384 0.00188 -0.10886 0.00080 12 1PZ 0.04547 0.18970 0.26963 0.04940 -0.37585 13 4 C 1S -0.02242 -0.01002 0.00109 -0.00356 0.00031 14 1PX -0.00033 -0.30332 -0.11903 -0.16852 0.15841 15 1PY -0.00329 -0.03423 0.00176 0.10863 0.00113 16 1PZ -0.04538 0.18933 -0.26983 0.04917 0.37589 17 5 C 1S -0.05074 0.00706 0.05267 -0.00574 0.01051 18 1PX 0.08733 0.31287 -0.11395 0.07449 -0.10579 19 1PY 0.48470 0.04642 0.01126 -0.32988 0.05665 20 1PZ -0.11780 -0.22625 -0.29472 0.03755 -0.23673 21 6 C 1S -0.06367 -0.02313 -0.06557 -0.04696 -0.02029 22 1PX -0.14261 0.28486 0.25106 0.04208 0.14717 23 1PY 0.00386 -0.18478 -0.02505 0.38704 0.00559 24 1PZ -0.20142 -0.27592 0.20687 -0.19854 0.13737 25 7 H 1S 0.03509 -0.02487 0.20539 0.00895 -0.28245 26 8 H 1S 0.18661 -0.09127 0.20057 0.15837 0.18453 27 9 H 1S -0.34735 0.08503 -0.05391 -0.26967 -0.06262 28 10 H 1S 0.12690 -0.05466 -0.27259 0.22254 -0.16176 29 11 H 1S -0.12701 -0.05435 0.27269 0.22237 0.16191 30 12 H 1S -0.03487 -0.02513 -0.20536 0.00881 0.28240 31 13 H 1S 0.02449 -0.09148 0.19978 0.03143 -0.27951 32 14 H 1S 0.34735 0.08492 0.05375 -0.26971 0.06245 33 15 H 1S -0.18674 -0.09129 -0.20048 0.15858 -0.18439 34 16 H 1S -0.02434 -0.09183 -0.19963 0.03125 0.27951 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32532 0.01734 0.03066 0.09827 1 1 C 1S -0.00055 -0.00640 0.00427 -0.01682 0.05374 2 1PX -0.20304 0.34394 -0.22927 0.34339 -0.30366 3 1PY -0.03528 0.02254 -0.04759 0.00953 -0.00313 4 1PZ 0.25108 -0.29922 0.20934 -0.29226 0.29849 5 2 C 1S -0.05715 0.04504 0.08134 0.01834 0.04931 6 1PX -0.46746 0.03978 0.47970 -0.02950 0.34801 7 1PY -0.16017 0.03981 0.14515 0.00663 0.09859 8 1PZ 0.26465 0.03992 -0.28353 0.02104 -0.17987 9 3 C 1S 0.02476 -0.07542 -0.04530 -0.07025 -0.05856 10 1PX 0.22280 0.47495 0.21339 0.48733 0.34856 11 1PY -0.02153 0.10060 0.04221 0.07074 0.05664 12 1PZ -0.11076 -0.18457 -0.09055 -0.19703 -0.14647 13 4 C 1S -0.02626 -0.07486 -0.04548 0.07006 0.05849 14 1PX -0.21332 0.47946 0.21502 -0.48681 -0.34849 15 1PY -0.02382 -0.09948 -0.04213 0.06992 0.05612 16 1PZ 0.10713 -0.18684 -0.09122 0.19684 0.14647 17 5 C 1S 0.05799 0.04387 0.08134 -0.01810 -0.04924 18 1PX 0.46851 0.03054 0.47995 0.03093 -0.34798 19 1PY -0.16029 -0.03658 -0.14450 0.00623 0.09803 20 1PZ -0.26383 0.04515 -0.28351 -0.02190 0.17978 21 6 C 1S 0.00041 -0.00640 0.00424 0.01682 -0.05373 22 1PX 0.21000 0.33984 -0.22845 -0.34408 0.30366 23 1PY -0.03535 -0.02130 0.04720 0.00913 -0.00264 24 1PZ -0.25705 -0.29410 0.20857 0.29284 -0.29842 25 7 H 1S 0.05213 -0.01058 -0.04863 0.04301 -0.00080 26 8 H 1S -0.00564 0.09712 -0.01215 0.07277 -0.01736 27 9 H 1S 0.04127 -0.00909 -0.00710 0.00186 0.02132 28 10 H 1S 0.05386 0.00610 0.03359 -0.01096 0.00103 29 11 H 1S -0.05369 0.00718 0.03355 0.01106 -0.00101 30 12 H 1S -0.05232 -0.00958 -0.04849 -0.04315 0.00075 31 13 H 1S -0.07588 -0.02273 -0.04268 -0.03133 -0.00197 32 14 H 1S -0.04146 -0.00829 -0.00706 -0.00186 -0.02133 33 15 H 1S 0.00761 0.09695 -0.01194 -0.07277 0.01737 34 16 H 1S 0.07546 -0.02426 -0.04281 0.03126 0.00198 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19366 0.20970 0.21009 0.21630 1 1 C 1S 0.14338 0.07220 -0.00620 0.02403 0.24211 2 1PX -0.05770 0.29674 -0.00657 0.00118 0.07246 3 1PY 0.56921 -0.06191 -0.03709 -0.01702 -0.15055 4 1PZ -0.04744 0.29518 0.00636 0.00454 0.06972 5 2 C 1S 0.03957 -0.14400 -0.02926 -0.01848 -0.14530 6 1PX -0.13034 0.22024 0.00109 0.00921 0.10985 7 1PY 0.22582 -0.08904 0.00186 -0.03985 -0.40398 8 1PZ -0.02708 0.31197 -0.00555 -0.01826 -0.07989 9 3 C 1S 0.01086 0.00309 0.20504 -0.02567 -0.01614 10 1PX -0.00028 -0.01143 -0.06930 -0.17188 0.00039 11 1PY 0.02358 -0.00187 0.62754 0.01874 0.01625 12 1PZ 0.00050 -0.00452 0.02455 -0.39952 0.04755 13 4 C 1S -0.01087 0.00308 -0.20532 -0.02407 -0.01615 14 1PX 0.00026 -0.01143 0.06706 -0.17240 0.00048 15 1PY 0.02358 0.00184 0.62741 -0.02383 -0.01608 16 1PZ -0.00050 -0.00453 -0.02770 -0.39915 0.04754 17 5 C 1S -0.03951 -0.14398 0.02908 -0.01870 -0.14522 18 1PX 0.12991 0.22010 -0.00104 0.00915 0.10917 19 1PY 0.22592 0.08948 0.00203 0.03982 0.40405 20 1PZ 0.02696 0.31192 0.00541 -0.01825 -0.07995 21 6 C 1S -0.14344 0.07209 0.00633 0.02397 0.24189 22 1PX 0.05667 0.29658 0.00664 0.00113 0.07213 23 1PY 0.56926 0.06258 -0.03698 0.01733 0.15083 24 1PZ 0.04733 0.29522 -0.00632 0.00458 0.06966 25 7 H 1S 0.00910 0.00536 0.16703 0.41182 -0.02783 26 8 H 1S -0.07512 -0.20595 0.01962 0.03845 0.28599 27 9 H 1S 0.24693 0.04562 0.02655 -0.02826 -0.29836 28 10 H 1S -0.11079 0.31073 0.01443 -0.02074 -0.16610 29 11 H 1S 0.11070 0.31074 -0.01453 -0.02065 -0.16612 30 12 H 1S -0.00909 0.00537 -0.16382 0.41294 -0.02791 31 13 H 1S -0.00330 -0.00744 -0.16805 -0.36514 0.06309 32 14 H 1S -0.24689 0.04550 -0.02660 -0.02804 -0.29835 33 15 H 1S 0.07517 -0.20588 -0.01935 0.03854 0.28597 34 16 H 1S 0.00330 -0.00744 0.16536 -0.36647 0.06317 26 27 28 29 30 V V V V V Eigenvalues -- 0.21824 0.22492 0.22902 0.23496 0.23825 1 1 C 1S -0.35206 0.34037 -0.00623 0.07385 -0.15110 2 1PX -0.24872 -0.13150 -0.05838 -0.04241 -0.07848 3 1PY 0.03097 0.05520 0.03326 -0.00469 -0.28472 4 1PZ -0.17390 -0.15559 -0.08060 -0.07028 -0.10181 5 2 C 1S 0.21324 -0.16698 0.39974 0.00826 -0.18658 6 1PX -0.23196 -0.01910 0.04587 -0.01072 -0.05109 7 1PY 0.03838 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0.10589 -0.35990 0.06478 14 1PX -0.00375 -0.16425 -0.05128 -0.01038 15 1PY -0.03314 -0.00698 -0.27301 0.01618 16 1PZ 0.00743 -0.45094 0.04987 0.00113 17 5 C 1S 0.09249 0.00169 0.10169 -0.31175 18 1PX -0.12666 -0.00439 0.04617 -0.02346 19 1PY 0.14340 -0.02446 -0.01100 0.08957 20 1PZ -0.22885 0.01074 0.05674 -0.17363 21 6 C 1S -0.29809 -0.01256 0.01754 -0.06273 22 1PX 0.06826 -0.01052 -0.03842 0.19799 23 1PY -0.24362 0.02379 0.01472 -0.05187 24 1PZ 0.12832 -0.01415 -0.02850 0.26135 25 7 H 1S 0.04065 -0.26913 0.33276 0.05588 26 8 H 1S 0.17201 0.01528 -0.12839 -0.38431 27 9 H 1S -0.19881 -0.02475 -0.06162 -0.10420 28 10 H 1S 0.39646 -0.01120 -0.05110 0.28375 29 11 H 1S 0.39637 0.01068 -0.05134 -0.28376 30 12 H 1S 0.04079 0.27273 0.33016 -0.05594 31 13 H 1S 0.04552 -0.42447 0.37654 -0.05668 32 14 H 1S -0.19948 0.02408 -0.06188 0.10424 33 15 H 1S 0.17210 -0.01664 -0.12812 0.38441 34 16 H 1S 0.04545 0.42831 0.37189 0.05660 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10057 2 1PX -0.05277 1.00951 3 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1PX 0.00000 0.00000 0.00000 0.00000 1.02284 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.02274 12 1PZ 0.00000 1.11572 13 4 C 1S 0.00000 0.00000 1.11899 14 1PX 0.00000 0.00000 0.00000 1.02283 15 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.11573 17 5 C 1S 0.00000 1.12397 18 1PX 0.00000 0.00000 0.98519 19 1PY 0.00000 0.00000 0.00000 1.08812 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07117 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.10057 22 1PX 0.00000 1.00959 23 1PY 0.00000 0.00000 0.99304 24 1PZ 0.00000 0.00000 0.00000 1.05069 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85080 27 9 H 1S 0.00000 0.86535 28 10 H 1S 0.00000 0.00000 0.86250 29 11 H 1S 0.00000 0.00000 0.00000 0.86250 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.86255 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.85616 32 14 H 1S 0.00000 0.86534 33 15 H 1S 0.00000 0.00000 0.85080 34 16 H 1S 0.00000 0.00000 0.00000 0.85616 Gross orbital populations: 1 1 1 C 1S 1.10057 2 1PX 1.00951 3 1PY 0.99313 4 1PZ 1.05072 5 2 C 1S 1.12396 6 1PX 0.98515 7 1PY 1.08813 8 1PZ 1.07116 9 3 C 1S 1.11898 10 1PX 1.02284 11 1PY 1.02274 12 1PZ 1.11572 13 4 C 1S 1.11899 14 1PX 1.02283 15 1PY 1.02277 16 1PZ 1.11573 17 5 C 1S 1.12397 18 1PX 0.98519 19 1PY 1.08812 20 1PZ 1.07117 21 6 C 1S 1.10057 22 1PX 1.00959 23 1PY 0.99304 24 1PZ 1.05069 25 7 H 1S 0.86255 26 8 H 1S 0.85080 27 9 H 1S 0.86535 28 10 H 1S 0.86250 29 11 H 1S 0.86250 30 12 H 1S 0.86255 31 13 H 1S 0.85616 32 14 H 1S 0.86534 33 15 H 1S 0.85080 34 16 H 1S 0.85616 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.153940 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.268399 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.280288 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.280328 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.268452 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153886 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862553 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850802 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.865349 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.862500 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.862496 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862550 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856158 0.000000 0.000000 0.000000 14 H 0.000000 0.865343 0.000000 0.000000 15 H 0.000000 0.000000 0.850799 0.000000 16 H 0.000000 0.000000 0.000000 0.856158 Mulliken charges: 1 1 C -0.153940 2 C -0.268399 3 C -0.280288 4 C -0.280328 5 C -0.268452 6 C -0.153886 7 H 0.137447 8 H 0.149198 9 H 0.134651 10 H 0.137500 11 H 0.137504 12 H 0.137450 13 H 0.143842 14 H 0.134657 15 H 0.149201 16 H 0.143842 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.016436 2 C 0.015450 3 C 0.001001 4 C 0.000964 5 C 0.015406 6 C -0.016386 APT charges: 1 1 C -0.194448 2 C -0.219640 3 C -0.303717 4 C -0.303737 5 C -0.219759 6 C -0.194283 7 H 0.150683 8 H 0.122222 9 H 0.154896 10 H 0.154258 11 H 0.154285 12 H 0.150692 13 H 0.135674 14 H 0.154882 15 H 0.122238 16 H 0.135681 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.040162 2 C 0.057478 3 C -0.017354 4 C -0.017371 5 C 0.057360 6 C -0.040025 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5322 Y= 0.0002 Z= 0.1474 Tot= 0.5523 N-N= 1.440476200167D+02 E-N=-2.461451950746D+02 KE=-2.102712987018D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075211 2 O -0.952681 -0.971446 3 O -0.926215 -0.941262 4 O -0.805958 -0.818322 5 O -0.751847 -0.777573 6 O -0.656489 -0.680201 7 O -0.619261 -0.613090 8 O -0.588245 -0.586480 9 O -0.530466 -0.499586 10 O -0.512354 -0.489816 11 O -0.501738 -0.505148 12 O -0.462315 -0.453842 13 O -0.461040 -0.480575 14 O -0.440202 -0.447698 15 O -0.429244 -0.457712 16 O -0.327554 -0.360872 17 O -0.325324 -0.354732 18 V 0.017338 -0.260062 19 V 0.030657 -0.254571 20 V 0.098270 -0.218327 21 V 0.184948 -0.168037 22 V 0.193663 -0.188133 23 V 0.209703 -0.151700 24 V 0.210090 -0.237071 25 V 0.216297 -0.211588 26 V 0.218235 -0.178874 27 V 0.224921 -0.243723 28 V 0.229019 -0.244550 29 V 0.234960 -0.245844 30 V 0.238254 -0.189016 31 V 0.239731 -0.207080 32 V 0.244450 -0.201755 33 V 0.244617 -0.228605 34 V 0.249280 -0.209637 Total kinetic energy from orbitals=-2.102712987018D+01 Exact polarizability: 62.772 -0.003 67.149 6.708 0.007 33.560 Approx polarizability: 52.491 -0.003 60.143 7.636 0.007 24.972 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -949.1566 -2.6846 -0.8023 -0.0065 0.2653 1.4005 Low frequencies --- 3.6628 144.9391 200.5371 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5105910 4.9023158 3.6307622 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 -- -949.1566 144.9390 200.5371 Red. masses -- 6.8315 2.0450 4.7314 Frc consts -- 3.6261 0.0253 0.1121 IR Inten -- 15.7057 0.5767 2.1969 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 2 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 0.24 0.15 -0.10 3 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.02 -0.21 0.09 4 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 5 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.11 6 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 7 1 0.19 0.05 -0.08 0.02 0.28 0.37 0.09 -0.09 0.12 8 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 9 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 10 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 11 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 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 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 15 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 16 1 0.19 0.05 -0.08 0.20 -0.21 0.29 0.17 -0.30 0.09 4 5 6 A A A Frequencies -- 272.2785 355.0949 406.8839 Red. masses -- 2.6564 2.7480 2.0297 Frc consts -- 0.1160 0.2042 0.1980 IR Inten -- 0.4115 0.6352 1.2578 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 2 6 -0.03 0.07 0.16 0.02 0.22 0.01 0.05 0.01 -0.06 3 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 4 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 5 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 6 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 7 1 -0.03 -0.01 -0.13 0.09 -0.01 0.01 0.17 0.03 -0.01 8 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.28 -0.02 -0.13 9 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 10 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 11 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 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 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 15 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.29 -0.02 0.13 16 1 -0.20 0.00 -0.06 0.09 -0.01 0.01 0.18 -0.06 -0.01 7 8 9 A A A Frequencies -- 467.3327 592.4196 662.0246 Red. masses -- 3.6315 2.3566 1.0870 Frc consts -- 0.4673 0.4873 0.2807 IR Inten -- 3.5520 3.2367 6.0108 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 -0.02 2 6 -0.09 0.02 0.08 0.03 -0.09 0.07 -0.01 -0.01 -0.01 3 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 0.02 0.00 0.05 4 6 -0.27 -0.07 0.11 0.01 0.00 0.00 0.02 0.00 0.05 5 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 -0.01 0.01 -0.01 6 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 -0.02 7 1 0.30 -0.06 -0.14 0.00 0.00 -0.01 0.41 -0.08 -0.29 8 1 -0.01 0.13 0.00 0.10 -0.48 0.17 0.02 -0.02 -0.02 9 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 -0.02 -0.01 -0.02 10 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 -0.03 0.00 0.01 11 1 0.25 0.07 -0.22 0.22 0.05 0.08 -0.03 0.00 0.01 12 1 -0.30 -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 1 0.09 0.02 -0.17 0.14 -0.08 0.30 -0.02 0.01 -0.02 15 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 0.02 0.02 -0.02 16 1 0.29 -0.05 -0.11 -0.04 0.01 0.00 -0.47 0.07 0.08 10 11 12 A A A Frequencies -- 712.9920 796.8027 863.1606 Red. masses -- 1.1620 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7556 0.0022 9.0535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.01 0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 2 6 0.00 0.04 0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 3 6 0.03 0.00 -0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 4 6 0.03 0.00 -0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 5 6 0.00 -0.04 0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 6 6 -0.05 -0.01 0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 7 1 0.04 -0.01 -0.04 -0.06 0.02 0.04 0.22 0.42 0.16 8 1 -0.29 -0.16 0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 9 1 0.32 0.10 -0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 10 1 0.28 -0.02 -0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 11 1 0.28 0.02 -0.24 -0.05 0.01 0.06 0.03 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 1 0.32 -0.10 -0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 15 1 -0.29 0.16 0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 16 1 -0.01 0.02 -0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 13 14 15 A A A Frequencies -- 897.8974 924.2068 926.9739 Red. masses -- 1.2698 1.1335 1.0663 Frc consts -- 0.6032 0.5704 0.5398 IR Inten -- 8.9636 26.7293 0.8813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 -0.01 0.00 -0.01 2 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 3 6 -0.05 0.04 0.03 0.00 0.01 -0.01 0.01 0.00 0.05 4 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 -0.01 0.00 -0.05 5 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 6 6 -0.01 0.04 0.04 0.04 0.02 -0.04 0.01 0.00 0.01 7 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 0.45 0.02 -0.25 8 1 0.27 0.26 -0.21 -0.27 0.11 0.05 0.05 -0.01 -0.02 9 1 0.32 0.02 0.06 0.45 0.03 -0.03 -0.01 0.00 -0.02 10 1 0.20 -0.06 -0.20 -0.33 0.02 0.27 0.00 0.02 0.03 11 1 0.20 0.06 -0.19 -0.33 -0.02 0.27 0.00 0.02 -0.03 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 -0.45 0.02 0.25 13 1 -0.23 -0.01 0.07 -0.09 0.02 0.03 0.46 -0.02 -0.13 14 1 0.32 -0.02 0.06 0.45 -0.03 -0.02 0.01 0.00 0.02 15 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 -0.04 -0.01 0.02 16 1 -0.24 0.01 0.07 -0.10 -0.02 0.03 -0.46 -0.02 0.13 16 17 18 A A A Frequencies -- 954.6974 973.5183 1035.6123 Red. masses -- 1.3243 1.4211 1.1319 Frc consts -- 0.7111 0.7935 0.7152 IR Inten -- 5.4620 2.0839 0.7689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.10 -0.02 0.08 0.01 -0.02 -0.02 2 6 0.01 -0.10 -0.03 0.02 0.02 -0.02 -0.03 0.03 0.02 3 6 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 4 6 0.02 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 5 6 0.01 0.10 -0.03 -0.02 0.02 0.02 0.03 0.03 -0.02 6 6 -0.04 0.02 0.03 0.10 -0.02 -0.08 -0.01 -0.02 0.02 7 1 0.21 0.02 -0.10 0.00 0.02 0.01 -0.28 -0.05 0.16 8 1 -0.31 0.23 -0.01 0.20 0.00 -0.07 0.39 0.02 -0.12 9 1 0.04 -0.11 0.42 -0.17 -0.01 0.05 0.19 0.08 -0.27 10 1 0.10 -0.11 -0.17 -0.48 0.03 0.42 -0.03 -0.07 0.00 11 1 0.10 0.11 -0.17 0.48 0.03 -0.42 0.03 -0.07 0.00 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 1 0.04 0.11 0.42 0.17 -0.01 -0.05 -0.19 0.08 0.27 15 1 -0.31 -0.23 -0.01 -0.20 0.00 0.07 -0.39 0.02 0.12 16 1 0.20 0.02 -0.07 0.04 -0.01 0.00 -0.29 -0.10 0.10 19 20 21 A A A Frequencies -- 1047.8606 1092.2729 1092.6761 Red. masses -- 1.4823 1.2150 1.3295 Frc consts -- 0.9589 0.8541 0.9352 IR Inten -- 10.1396 109.6336 3.7048 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.06 -0.07 0.00 0.02 0.02 -0.01 -0.01 0.01 2 6 -0.01 0.10 0.04 0.05 0.01 -0.04 0.07 0.04 -0.04 3 6 -0.03 0.00 0.01 0.03 0.01 -0.02 0.09 0.01 -0.02 4 6 0.03 0.00 -0.01 0.06 -0.01 -0.02 -0.08 0.01 0.02 5 6 0.01 0.10 -0.04 0.06 -0.02 -0.05 -0.05 0.03 0.03 6 6 0.01 -0.06 0.07 0.00 -0.01 0.03 0.01 -0.02 0.00 7 1 0.13 0.02 -0.08 -0.27 -0.06 0.14 -0.30 -0.10 0.15 8 1 0.15 -0.31 0.10 -0.29 -0.03 0.09 -0.36 -0.14 0.16 9 1 -0.39 0.05 -0.28 -0.21 -0.03 0.14 -0.35 -0.04 0.11 10 1 0.04 -0.20 -0.06 0.00 -0.05 0.00 0.00 -0.08 -0.04 11 1 -0.04 -0.20 0.06 0.00 0.07 -0.01 0.00 -0.07 0.04 12 1 -0.13 0.02 0.08 -0.33 0.08 0.17 0.22 -0.08 -0.11 13 1 -0.20 0.04 0.05 -0.40 0.08 0.11 0.29 0.00 -0.05 14 1 0.39 0.05 0.28 -0.29 0.04 0.16 0.29 -0.03 -0.07 15 1 -0.15 -0.31 -0.10 -0.37 0.07 0.13 0.28 -0.13 -0.13 16 1 0.20 0.04 -0.05 -0.32 -0.08 0.10 -0.39 -0.02 0.08 22 23 24 A A A Frequencies -- 1132.4007 1176.4488 1247.8458 Red. masses -- 1.4926 1.2990 1.1550 Frc consts -- 1.1277 1.0593 1.0596 IR Inten -- 0.3238 3.2356 0.8764 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 0.01 0.03 0.02 2 6 -0.01 0.00 0.00 0.03 -0.04 0.02 -0.05 0.00 -0.05 3 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 4 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.03 0.04 0.02 0.05 0.00 0.05 6 6 0.00 0.00 0.00 -0.06 0.07 -0.04 -0.01 0.03 -0.02 7 1 -0.14 -0.46 -0.12 -0.05 -0.01 0.03 0.04 0.00 -0.03 8 1 0.07 0.04 -0.04 0.04 -0.17 0.05 -0.12 0.20 -0.10 9 1 0.03 0.00 -0.02 0.04 -0.06 0.14 -0.03 0.01 -0.08 10 1 -0.01 0.01 0.01 0.20 0.60 0.13 -0.26 -0.55 -0.21 11 1 0.01 0.01 -0.01 0.20 -0.60 0.13 0.26 -0.55 0.21 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 1 -0.03 0.00 0.02 0.04 0.06 0.14 0.03 0.01 0.08 15 1 -0.07 0.04 0.04 0.04 0.17 0.05 0.12 0.20 0.10 16 1 0.03 0.44 -0.17 -0.04 0.00 0.01 0.01 -0.01 0.01 25 26 27 A A A Frequencies -- 1298.0819 1306.1333 1324.1557 Red. masses -- 1.1636 1.0427 1.1123 Frc consts -- 1.1552 1.0480 1.1491 IR Inten -- 4.1901 0.3254 23.9162 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 -0.02 -0.01 -0.03 0.00 -0.01 0.01 0.00 0.00 0.00 3 6 -0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 4 6 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 5 6 -0.02 0.01 -0.03 0.00 0.01 0.01 0.00 0.00 0.00 6 6 0.04 -0.04 0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 0.03 0.00 -0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 8 1 -0.19 0.42 -0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 9 1 -0.16 0.01 -0.30 0.04 0.00 -0.02 0.01 0.00 0.02 10 1 0.18 0.30 0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 11 1 0.18 -0.29 0.16 0.00 0.01 -0.01 0.00 0.01 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 1 -0.16 -0.01 -0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 15 1 -0.19 -0.42 -0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 16 1 0.02 -0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 28 29 30 A A A Frequencies -- 1328.2357 1388.7201 1444.0017 Red. masses -- 1.1035 2.1700 3.9005 Frc consts -- 1.1471 2.4657 4.7918 IR Inten -- 9.6559 15.5365 1.3741 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.07 -0.12 -0.06 0.05 -0.21 0.04 2 6 -0.03 0.02 -0.03 0.10 -0.07 0.12 0.03 0.08 -0.06 3 6 0.00 0.00 0.00 0.02 -0.04 -0.01 -0.07 0.25 0.03 4 6 0.00 0.00 0.00 0.02 0.04 -0.01 -0.07 -0.26 0.03 5 6 0.03 0.02 0.03 0.10 0.07 0.12 0.03 -0.08 -0.06 6 6 0.02 0.03 0.03 -0.07 0.12 -0.06 0.05 0.21 0.04 7 1 0.00 0.00 0.01 -0.05 0.02 0.08 0.14 -0.04 -0.31 8 1 0.15 -0.44 0.09 -0.01 0.32 -0.01 -0.25 -0.08 0.09 9 1 0.26 0.01 0.42 -0.25 -0.06 -0.41 -0.24 0.02 -0.05 10 1 -0.06 -0.17 -0.05 -0.15 -0.18 -0.18 -0.09 -0.03 0.01 11 1 0.06 -0.17 0.05 -0.15 0.18 -0.18 -0.09 0.03 0.01 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 1 -0.26 0.00 -0.42 -0.25 0.06 -0.41 -0.24 -0.02 -0.05 15 1 -0.15 -0.44 -0.09 -0.01 -0.32 -0.01 -0.25 0.08 0.09 16 1 0.00 0.02 -0.01 -0.08 0.03 -0.02 0.30 -0.05 0.12 31 32 33 A A A Frequencies -- 1605.9648 1609.8027 2704.6656 Red. masses -- 8.9509 7.0494 1.0872 Frc consts -- 13.6016 10.7634 4.6857 IR Inten -- 1.5970 0.1668 0.7402 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.35 -0.12 0.25 -0.21 0.23 0.00 0.00 0.00 2 6 0.12 -0.15 0.13 -0.20 0.18 -0.20 0.00 -0.01 -0.01 3 6 0.01 0.39 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.05 4 6 0.01 -0.39 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.05 5 6 0.12 0.15 0.13 0.20 0.19 0.20 0.00 -0.01 0.01 6 6 -0.14 -0.35 -0.12 -0.25 -0.21 -0.23 0.00 0.00 0.00 7 1 -0.11 0.00 -0.18 0.05 0.03 -0.02 -0.24 0.27 -0.33 8 1 0.11 0.14 0.02 -0.09 -0.16 -0.09 0.05 0.05 0.14 9 1 0.05 -0.10 0.04 0.02 0.16 0.09 -0.01 0.08 0.00 10 1 0.01 -0.03 -0.07 0.08 0.37 0.00 0.02 -0.02 0.03 11 1 0.01 0.02 -0.07 -0.08 0.37 0.00 -0.02 -0.02 -0.03 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 1 0.05 0.09 0.05 -0.02 0.16 -0.09 0.01 0.08 0.00 15 1 0.11 -0.13 0.01 0.09 -0.16 0.09 -0.05 0.05 -0.14 16 1 0.08 0.00 0.19 0.00 0.02 -0.01 -0.06 -0.26 -0.39 34 35 36 A A A Frequencies -- 2708.7180 2711.7512 2735.7912 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8808 IR Inten -- 26.4490 10.0116 86.9524 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.01 0.01 0.01 0.00 0.00 0.00 2 6 -0.01 -0.04 -0.04 -0.01 -0.04 -0.04 0.00 0.00 0.00 3 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 4 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 5 6 -0.01 0.04 -0.04 0.01 -0.04 0.04 0.00 0.00 0.00 6 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 7 1 -0.03 0.03 -0.04 0.06 -0.07 0.09 -0.24 0.29 -0.34 8 1 0.18 0.16 0.53 0.16 0.16 0.48 -0.01 -0.01 -0.03 9 1 -0.05 0.36 0.01 -0.05 0.37 0.01 0.01 -0.06 0.00 10 1 -0.09 0.08 -0.11 0.11 -0.10 0.14 0.02 -0.02 0.02 11 1 -0.09 -0.08 -0.11 -0.11 -0.10 -0.14 0.02 0.02 0.02 12 1 -0.03 -0.04 -0.04 -0.06 -0.07 -0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 -0.01 0.07 -0.10 -0.06 0.27 -0.39 14 1 -0.05 -0.35 0.01 0.05 0.37 -0.01 0.01 0.06 0.00 15 1 0.18 -0.16 0.52 -0.17 0.16 -0.49 -0.01 0.01 -0.03 16 1 0.00 -0.02 -0.02 0.01 0.07 0.10 -0.06 -0.27 -0.39 37 38 39 A A A Frequencies -- 2752.0821 2758.4543 2762.6019 Red. masses -- 1.0730 1.0530 1.0516 Frc consts -- 4.7882 4.7207 4.7288 IR Inten -- 65.9249 90.8833 28.2434 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.03 -0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.00 0.02 0.01 0.00 -0.02 0.00 0.01 -0.03 0.02 3 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.01 0.02 0.00 4 6 0.00 0.00 0.00 -0.01 -0.03 0.01 0.01 0.02 0.00 5 6 0.00 0.02 -0.01 0.00 0.02 0.00 -0.01 -0.03 -0.02 6 6 -0.03 0.03 -0.03 -0.01 0.01 -0.02 0.00 0.00 0.00 7 1 0.01 -0.01 0.02 0.19 -0.20 0.28 0.11 -0.12 0.16 8 1 -0.04 -0.03 -0.11 -0.02 -0.04 -0.07 -0.10 -0.13 -0.32 9 1 0.02 -0.16 -0.01 -0.04 0.28 0.03 -0.06 0.50 0.05 10 1 0.37 -0.32 0.47 0.16 -0.14 0.20 0.01 -0.01 0.02 11 1 -0.37 -0.32 -0.47 0.16 0.14 0.20 -0.02 -0.01 -0.02 12 1 -0.01 -0.01 -0.02 0.19 0.19 0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 -0.07 0.21 -0.35 0.04 -0.13 0.21 14 1 -0.02 -0.16 0.01 -0.04 -0.28 0.03 0.06 0.50 -0.05 15 1 0.04 -0.03 0.11 -0.02 0.03 -0.07 0.10 -0.13 0.32 16 1 -0.01 -0.02 -0.04 -0.07 -0.21 -0.36 -0.04 -0.13 -0.21 40 41 42 A A A Frequencies -- 2763.7594 2771.6795 2774.1604 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8179 4.7522 4.7723 IR Inten -- 117.9700 24.7904 140.7148 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.01 -0.03 0.02 -0.01 0.01 -0.01 3 6 0.00 0.01 0.01 0.01 -0.02 0.00 -0.01 0.04 0.00 4 6 0.00 -0.01 0.01 0.01 0.02 0.00 0.01 0.04 0.00 5 6 0.01 0.00 0.02 0.01 0.03 0.02 0.01 0.01 0.01 6 6 0.03 -0.02 0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.07 -0.07 0.11 -0.13 0.13 -0.18 0.21 -0.22 0.31 8 1 -0.07 -0.07 -0.20 -0.09 -0.12 -0.29 0.06 0.07 0.18 9 1 -0.01 0.10 0.01 -0.06 0.51 0.05 0.03 -0.26 -0.03 10 1 -0.34 0.29 -0.42 0.04 -0.03 0.04 -0.04 0.03 -0.05 11 1 -0.33 -0.29 -0.42 0.04 0.03 0.04 0.04 0.03 0.05 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 1 -0.01 -0.10 0.01 -0.06 -0.51 0.05 -0.03 -0.26 0.03 15 1 -0.07 0.07 -0.20 -0.09 0.12 -0.29 -0.06 0.07 -0.19 16 1 -0.03 -0.10 -0.16 0.04 0.12 0.20 -0.07 -0.22 -0.37 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.22528 466.80091 734.90817 X 0.99964 -0.00031 0.02684 Y 0.00031 1.00000 0.00002 Z -0.02684 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21114 0.18555 0.11786 Rotational constants (GHZ): 4.39939 3.86619 2.45574 1 imaginary frequencies ignored. Zero-point vibrational energy 339294.6 (Joules/Mol) 81.09337 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.53 288.53 391.75 510.90 585.41 (Kelvin) 672.39 852.36 952.50 1025.84 1146.42 1241.89 1291.87 1329.73 1333.71 1373.59 1400.67 1490.01 1507.64 1571.54 1572.12 1629.27 1692.65 1795.37 1867.65 1879.23 1905.16 1911.03 1998.06 2077.59 2310.62 2316.14 3891.41 3897.24 3901.60 3936.19 3959.63 3968.80 3974.76 3976.43 3987.82 3991.39 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= 0.099765 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212626 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.777 77.511 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 11.936 Vibration 1 0.616 1.908 2.738 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.582 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.323 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.129181D-45 -45.888803 -105.662874 Total V=0 0.357254D+14 13.552977 31.206883 Vib (Bot) 0.329124D-58 -58.482640 -134.661256 Vib (Bot) 1 0.140101D+01 0.146440 0.337190 Vib (Bot) 2 0.994102D+00 -0.002569 -0.005915 Vib (Bot) 3 0.708966D+00 -0.149374 -0.343947 Vib (Bot) 4 0.517852D+00 -0.285795 -0.658066 Vib (Bot) 5 0.435834D+00 -0.360679 -0.830494 Vib (Bot) 6 0.361740D+00 -0.441604 -1.016831 Vib (Bot) 7 0.254014D+00 -0.595143 -1.370367 Vib (V=0) 0.910206D+01 0.959140 2.208501 Vib (V=0) 1 0.198755D+01 0.298319 0.686905 Vib (V=0) 2 0.161276D+01 0.207570 0.477948 Vib (V=0) 3 0.136754D+01 0.135941 0.313017 Vib (V=0) 4 0.121984D+01 0.086303 0.198720 Vib (V=0) 5 0.116329D+01 0.065687 0.151251 Vib (V=0) 6 0.111713D+01 0.048106 0.110767 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 0.134289D+06 5.128040 11.807748 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000380 0.000073604 -0.000039159 2 6 0.000036620 -0.000037945 0.000019736 3 6 -0.000028921 -0.000077043 0.000009697 4 6 -0.000020320 0.000086496 0.000015629 5 6 0.000063518 0.000012560 0.000014201 6 6 -0.000030977 -0.000065463 -0.000042894 7 1 -0.000000358 0.000005335 0.000007087 8 1 0.000012619 0.000000991 -0.000002242 9 1 -0.000001631 -0.000001072 0.000001819 10 1 -0.000006477 0.000000712 0.000004282 11 1 -0.000005604 0.000001315 0.000003758 12 1 -0.000007074 -0.000003774 0.000012391 13 1 -0.000006044 0.000004813 -0.000003118 14 1 -0.000005100 0.000005642 0.000005570 15 1 0.000014760 -0.000004320 -0.000006418 16 1 -0.000014631 -0.000001850 -0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086496 RMS 0.000028076 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000072769 RMS 0.000012196 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 --- -0.08748 0.00146 0.00586 0.00660 0.00994 Eigenvalues --- 0.01132 0.01219 0.01697 0.01963 0.02048 Eigenvalues --- 0.02312 0.02463 0.02488 0.02804 0.02905 Eigenvalues --- 0.03425 0.03794 0.04041 0.04062 0.04172 Eigenvalues --- 0.04479 0.05027 0.05609 0.05698 0.08645 Eigenvalues --- 0.10729 0.10907 0.12441 0.22403 0.22427 Eigenvalues --- 0.24373 0.24678 0.26449 0.26859 0.26884 Eigenvalues --- 0.27133 0.27336 0.27743 0.39002 0.54577 Eigenvalues --- 0.54986 0.63950 Eigenvectors required to have negative eigenvalues: R4 R10 R2 R7 D30 1 -0.54056 -0.54043 -0.15195 0.15134 0.14979 D28 D2 D51 R1 R13 1 -0.14976 0.13690 -0.13687 0.13130 0.13127 Angle between quadratic step and forces= 79.29 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014867 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 0.00005 0.00000 0.00001 0.00001 2.60738 R2 2.66664 -0.00004 0.00000 -0.00004 -0.00004 2.66661 R3 2.05917 0.00000 0.00000 0.00001 0.00001 2.05918 R4 3.99571 -0.00003 0.00000 0.00055 0.00055 3.99626 R5 2.05142 0.00000 0.00000 -0.00001 -0.00001 2.05141 R6 2.04455 0.00000 0.00000 -0.00002 -0.00002 2.04454 R7 2.61109 0.00007 0.00000 0.00005 0.00005 2.61114 R8 2.04621 0.00000 0.00000 -0.00002 -0.00002 2.04619 R9 2.04721 0.00000 0.00000 -0.00002 -0.00002 2.04720 R10 3.99644 -0.00003 0.00000 -0.00018 -0.00018 3.99626 R11 2.04617 0.00001 0.00000 0.00002 0.00002 2.04619 R12 2.04719 0.00001 0.00000 0.00000 0.00000 2.04720 R13 2.60733 0.00005 0.00000 0.00004 0.00004 2.60738 R14 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R15 2.05141 0.00000 0.00000 0.00000 0.00000 2.05141 R16 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R17 4.30049 -0.00001 0.00000 -0.00062 -0.00062 4.29987 R18 4.30104 -0.00002 0.00000 -0.00117 -0.00117 4.29987 A1 2.10676 0.00001 0.00000 0.00008 0.00008 2.10684 A2 2.09688 0.00000 0.00000 -0.00002 -0.00002 2.09686 A3 2.06547 0.00000 0.00000 -0.00001 -0.00001 2.06545 A4 1.74420 -0.00001 0.00000 -0.00019 -0.00019 1.74401 A5 2.12512 0.00000 0.00000 0.00009 0.00009 2.12521 A6 2.11108 0.00000 0.00000 0.00005 0.00005 2.11113 A7 1.52579 0.00000 0.00000 -0.00042 -0.00042 1.52537 A8 1.78118 0.00000 0.00000 0.00017 0.00017 1.78134 A9 1.97858 0.00000 0.00000 0.00004 0.00004 1.97862 A10 1.91794 0.00000 0.00000 -0.00005 -0.00005 1.91790 A11 1.56415 0.00001 0.00000 -0.00014 -0.00014 1.56401 A12 1.57239 -0.00001 0.00000 -0.00031 -0.00031 1.57209 A13 2.11017 0.00000 0.00000 -0.00004 -0.00004 2.11013 A14 2.10564 0.00000 0.00000 0.00010 0.00010 2.10574 A15 1.99309 0.00000 0.00000 0.00015 0.00015 1.99325 A16 1.91782 0.00000 0.00000 0.00008 0.00008 1.91790 A17 2.11025 0.00000 0.00000 -0.00013 -0.00012 2.11013 A18 2.10569 0.00000 0.00000 0.00005 0.00005 2.10574 A19 1.56409 0.00001 0.00000 -0.00008 -0.00008 1.56401 A20 1.57221 -0.00001 0.00000 -0.00012 -0.00012 1.57209 A21 1.99311 0.00000 0.00000 0.00013 0.00013 1.99325 A22 1.74401 -0.00001 0.00000 0.00000 0.00000 1.74401 A23 1.78109 0.00001 0.00000 0.00026 0.00026 1.78134 A24 1.52572 0.00000 0.00000 -0.00035 -0.00035 1.52537 A25 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A26 2.12515 0.00000 0.00000 0.00005 0.00005 2.12521 A27 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A28 2.10679 0.00000 0.00000 0.00006 0.00006 2.10684 A29 2.06545 0.00000 0.00000 0.00000 0.00000 2.06545 A30 2.09687 0.00000 0.00000 -0.00002 -0.00002 2.09686 A31 1.38537 -0.00001 0.00000 0.00013 0.00013 1.38550 A32 1.41954 0.00000 0.00000 0.00040 0.00040 1.41994 A33 1.38539 -0.00001 0.00000 0.00011 0.00011 1.38550 A34 1.41957 0.00000 0.00000 0.00038 0.00038 1.41994 D1 -1.04068 0.00000 0.00000 -0.00001 -0.00001 -1.04069 D2 0.58486 -0.00001 0.00000 -0.00061 -0.00061 0.58425 D3 -2.97149 0.00000 0.00000 -0.00010 -0.00010 -2.97159 D4 1.91842 0.00000 0.00000 0.00029 0.00029 1.91871 D5 -2.73922 0.00000 0.00000 -0.00031 -0.00031 -2.73953 D6 -0.01239 0.00000 0.00000 0.00020 0.00020 -0.01219 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 2.96226 0.00001 0.00000 0.00036 0.00036 2.96261 D9 -2.96241 -0.00001 0.00000 -0.00020 -0.00020 -2.96261 D10 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D11 0.90879 0.00000 0.00000 0.00004 0.00004 0.90882 D12 3.05453 0.00000 0.00000 -0.00008 -0.00008 3.05445 D13 -1.23556 0.00000 0.00000 0.00007 0.00007 -1.23549 D14 -1.21712 0.00000 0.00000 0.00003 0.00003 -1.21709 D15 0.92862 0.00000 0.00000 -0.00008 -0.00008 0.92854 D16 2.92171 0.00000 0.00000 0.00007 0.00007 2.92179 D17 3.08778 0.00000 0.00000 0.00008 0.00008 3.08785 D18 -1.04967 0.00000 0.00000 -0.00004 -0.00004 -1.04971 D19 0.94343 0.00000 0.00000 0.00011 0.00011 0.94354 D20 -2.14261 0.00001 0.00000 0.00047 0.00047 -2.14214 D21 -0.39566 0.00000 0.00000 0.00000 0.00000 -0.39566 D22 1.38493 0.00000 0.00000 0.00000 0.00000 1.38493 D23 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D24 1.78063 0.00000 0.00000 -0.00020 -0.00020 1.78043 D25 -1.78846 0.00001 0.00000 -0.00001 -0.00001 -1.78847 D26 -1.78057 0.00000 0.00000 0.00014 0.00014 -1.78043 D27 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D28 2.71407 0.00000 0.00000 0.00022 0.00022 2.71429 D29 1.78893 -0.00001 0.00000 -0.00046 -0.00046 1.78847 D30 -2.71371 0.00000 0.00000 -0.00058 -0.00058 -2.71429 D31 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D32 -0.39875 0.00000 0.00000 -0.00001 -0.00001 -0.39876 D33 1.57544 0.00000 0.00000 -0.00017 -0.00017 1.57527 D34 -1.96831 0.00000 0.00000 0.00039 0.00039 -1.96792 D35 -0.90893 0.00000 0.00000 0.00010 0.00010 -0.90882 D36 -3.08787 0.00000 0.00000 0.00002 0.00002 -3.08785 D37 1.21699 0.00000 0.00000 0.00010 0.00010 1.21709 D38 -3.05470 0.00000 0.00000 0.00026 0.00026 -3.05445 D39 1.04953 0.00000 0.00000 0.00017 0.00017 1.04971 D40 -0.92879 0.00000 0.00000 0.00025 0.00025 -0.92854 D41 1.23537 0.00000 0.00000 0.00012 0.00012 1.23549 D42 -0.94358 0.00000 0.00000 0.00004 0.00004 -0.94354 D43 -2.92190 0.00000 0.00000 0.00012 0.00012 -2.92179 D44 -1.57528 0.00000 0.00000 0.00001 0.00001 -1.57527 D45 0.39874 0.00000 0.00000 0.00002 0.00002 0.39876 D46 1.96807 0.00000 0.00000 -0.00015 -0.00015 1.96792 D47 1.04067 0.00000 0.00000 0.00002 0.00002 1.04069 D48 -1.91846 0.00000 0.00000 -0.00025 -0.00025 -1.91871 D49 2.97126 0.00001 0.00000 0.00034 0.00034 2.97159 D50 0.01213 0.00000 0.00000 0.00006 0.00006 0.01219 D51 -0.58468 0.00001 0.00000 0.00043 0.00043 -0.58425 D52 2.73937 0.00000 0.00000 0.00016 0.00016 2.73953 D53 0.39565 0.00000 0.00000 0.00001 0.00001 0.39566 D54 2.14234 0.00000 0.00000 -0.00020 -0.00020 2.14214 D55 -1.38482 0.00000 0.00000 -0.00011 -0.00011 -1.38493 D56 0.87099 0.00000 0.00000 0.00013 0.00013 0.87113 D57 -0.87120 0.00000 0.00000 0.00007 0.00007 -0.87113 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000654 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.862147D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0001 ! ! R2 R(1,6) 1.4111 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0897 -DE/DX = 0.0 ! ! R4 R(2,3) 2.1144 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0856 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0819 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3817 -DE/DX = 0.0001 ! ! R8 R(3,7) 1.0828 -DE/DX = 0.0 ! ! R9 R(3,16) 1.0833 -DE/DX = 0.0 ! ! R10 R(4,5) 2.1148 -DE/DX = 0.0 ! ! R11 R(4,12) 1.0828 -DE/DX = 0.0 ! ! R12 R(4,13) 1.0833 -DE/DX = 0.0 ! ! R13 R(5,6) 1.3797 -DE/DX = 0.0001 ! ! R14 R(5,14) 1.0819 -DE/DX = 0.0 ! ! R15 R(5,15) 1.0856 -DE/DX = 0.0 ! ! R16 R(6,10) 1.0897 -DE/DX = 0.0 ! ! R17 R(7,8) 2.2757 -DE/DX = 0.0 ! ! R18 R(12,15) 2.276 -DE/DX = 0.0 ! ! A1 A(2,1,6) 120.7083 -DE/DX = 0.0 ! ! A2 A(2,1,11) 120.1424 -DE/DX = 0.0 ! ! A3 A(6,1,11) 118.3425 -DE/DX = 0.0 ! ! A4 A(1,2,3) 99.9352 -DE/DX = 0.0 ! ! A5 A(1,2,8) 121.7605 -DE/DX = 0.0 ! ! A6 A(1,2,9) 120.9559 -DE/DX = 0.0 ! ! A7 A(3,2,8) 87.4215 -DE/DX = 0.0 ! ! A8 A(3,2,9) 102.0539 -DE/DX = 0.0 ! ! A9 A(8,2,9) 113.3641 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8901 -DE/DX = 0.0 ! ! A11 A(2,3,7) 89.619 -DE/DX = 0.0 ! ! A12 A(2,3,16) 90.0916 -DE/DX = 0.0 ! ! A13 A(4,3,7) 120.904 -DE/DX = 0.0 ! ! A14 A(4,3,16) 120.6443 -DE/DX = 0.0 ! ! A15 A(7,3,16) 114.1959 -DE/DX = 0.0 ! ! A16 A(3,4,5) 109.883 -DE/DX = 0.0 ! ! A17 A(3,4,12) 120.9087 -DE/DX = 0.0 ! ! A18 A(3,4,13) 120.6472 -DE/DX = 0.0 ! ! A19 A(5,4,12) 89.6158 -DE/DX = 0.0 ! ! A20 A(5,4,13) 90.0809 -DE/DX = 0.0 ! ! A21 A(12,4,13) 114.1969 -DE/DX = 0.0 ! ! A22 A(4,5,6) 99.9244 -DE/DX = 0.0 ! ! A23 A(4,5,14) 102.0488 -DE/DX = 0.0 ! ! A24 A(4,5,15) 87.4174 -DE/DX = 0.0 ! ! A25 A(6,5,14) 120.9591 -DE/DX = 0.0 ! ! A26 A(6,5,15) 121.7622 -DE/DX = 0.0 ! ! A27 A(14,5,15) 113.3672 -DE/DX = 0.0 ! ! A28 A(1,6,5) 120.71 -DE/DX = 0.0 ! ! A29 A(1,6,10) 118.3416 -DE/DX = 0.0 ! ! A30 A(5,6,10) 120.1419 -DE/DX = 0.0 ! ! A31 A(3,7,8) 79.376 -DE/DX = 0.0 ! ! A32 A(2,8,7) 81.3339 -DE/DX = 0.0 ! ! A33 A(4,12,15) 79.377 -DE/DX = 0.0 ! ! A34 A(5,15,12) 81.3352 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -59.6267 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 33.51 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -170.2541 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 109.9174 -DE/DX = 0.0 ! ! D5 D(11,1,2,8) -156.9458 -DE/DX = 0.0 ! ! D6 D(11,1,2,9) -0.7099 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -0.0053 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) 169.7247 -DE/DX = 0.0 ! ! D9 D(11,1,6,5) -169.7337 -DE/DX = 0.0 ! ! D10 D(11,1,6,10) -0.0037 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 52.0696 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) 175.0116 -DE/DX = 0.0 ! ! D13 D(1,2,3,16) -70.7926 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -69.7358 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 53.2061 -DE/DX = 0.0 ! ! D16 D(8,2,3,16) 167.4019 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) 176.9165 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -60.1415 -DE/DX = 0.0 ! ! D19 D(9,2,3,16) 54.0543 -DE/DX = 0.0 ! ! D20 D(1,2,8,7) -122.7626 -DE/DX = 0.0 ! ! D21 D(3,2,8,7) -22.6696 -DE/DX = 0.0 ! ! D22 D(9,2,8,7) 79.3508 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.005 -DE/DX = 0.0 ! ! D24 D(2,3,4,12) 102.0226 -DE/DX = 0.0 ! ! D25 D(2,3,4,13) -102.471 -DE/DX = 0.0 ! ! D26 D(7,3,4,5) -102.0193 -DE/DX = 0.0 ! ! D27 D(7,3,4,12) -0.0017 -DE/DX = 0.0 ! ! D28 D(7,3,4,13) 155.5047 -DE/DX = 0.0 ! ! D29 D(16,3,4,5) 102.4981 -DE/DX = 0.0 ! ! D30 D(16,3,4,12) -155.4843 -DE/DX = 0.0 ! ! D31 D(16,3,4,13) 0.0221 -DE/DX = 0.0 ! ! D32 D(2,3,7,8) -22.8465 -DE/DX = 0.0 ! ! D33 D(4,3,7,8) 90.266 -DE/DX = 0.0 ! ! D34 D(16,3,7,8) -112.7757 -DE/DX = 0.0 ! ! D35 D(3,4,5,6) -52.0776 -DE/DX = 0.0 ! ! D36 D(3,4,5,14) -176.9221 -DE/DX = 0.0 ! ! D37 D(3,4,5,15) 69.7283 -DE/DX = 0.0 ! ! D38 D(12,4,5,6) -175.0217 -DE/DX = 0.0 ! ! D39 D(12,4,5,14) 60.1339 -DE/DX = 0.0 ! ! D40 D(12,4,5,15) -53.2157 -DE/DX = 0.0 ! ! D41 D(13,4,5,6) 70.7814 -DE/DX = 0.0 ! ! D42 D(13,4,5,14) -54.0631 -DE/DX = 0.0 ! ! D43 D(13,4,5,15) -167.4127 -DE/DX = 0.0 ! ! D44 D(3,4,12,15) -90.257 -DE/DX = 0.0 ! ! D45 D(5,4,12,15) 22.8462 -DE/DX = 0.0 ! ! D46 D(13,4,12,15) 112.7622 -DE/DX = 0.0 ! ! D47 D(4,5,6,1) 59.6257 -DE/DX = 0.0 ! ! D48 D(4,5,6,10) -109.9199 -DE/DX = 0.0 ! ! D49 D(14,5,6,1) 170.2406 -DE/DX = 0.0 ! ! D50 D(14,5,6,10) 0.6949 -DE/DX = 0.0 ! ! D51 D(15,5,6,1) -33.4997 -DE/DX = 0.0 ! ! D52 D(15,5,6,10) 156.9546 -DE/DX = 0.0 ! ! D53 D(4,5,15,12) 22.669 -DE/DX = 0.0 ! ! D54 D(6,5,15,12) 122.7469 -DE/DX = 0.0 ! ! D55 D(14,5,15,12) -79.3443 -DE/DX = 0.0 ! ! D56 D(3,7,8,2) 49.9043 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 06 10:56:54 2018.