Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8756. 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-Mar-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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 -0.41189 1.42931 0.5158 H -0.02372 1.03285 1.44824 H -0.29176 2.50055 0.42345 C -1.24732 0.72931 -0.29298 H -1.81509 1.22839 -1.07855 C -1.25872 -0.71028 -0.29373 H -1.83408 -1.19961 -1.08 C -0.43549 -1.42426 0.51515 H -0.04098 -1.03474 1.44777 H -0.33162 -2.49714 0.42185 C 1.50343 0.66765 -0.25325 H 1.96664 1.23993 0.54037 H 1.2906 1.2411 -1.14689 C 1.49349 -0.68903 -0.25288 H 1.27167 -1.25962 -1.14625 H 1.94737 -1.26788 0.54127 Add virtual bond connecting atoms C11 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C11 and H2 Dist= 4.38D+00. Add virtual bond connecting atoms H12 and H2 Dist= 4.15D+00. Add virtual bond connecting atoms C14 and C8 Dist= 4.16D+00. Add virtual bond connecting atoms C14 and H9 Dist= 4.38D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.085 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3572 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3153 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.1974 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0902 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4396 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0903 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3571 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.085 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.2026 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3165 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0825 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0829 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3567 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.2921 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 122.9466 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 121.8808 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.4911 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 98.5704 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 86.2473 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.9209 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 121.3941 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 116.9535 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 116.9587 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 121.3974 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.9196 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 122.9585 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 121.9068 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 98.4995 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.2805 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.5249 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 86.1713 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 86.2179 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8601 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 113.1589 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.7833 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.1495 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 122.1119 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 121.8907 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8955 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 86.1239 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 86.1524 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.8752 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 113.0353 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 70.0833 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 121.8789 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 122.1309 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.1627 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -77.1861 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 118.1874 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 164.3865 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -25.7112 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 1.0508 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.9531 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.5177 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 60.3847 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 59.5332 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -55.0083 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -177.6277 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -174.9843 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.4742 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.1452 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 122.4593 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -170.2689 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0647 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0167 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 170.3503 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 25.6257 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.926 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -60.3565 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -164.4214 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.9731 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.5964 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0359 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.5399 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.8934 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 177.5311 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.9553 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -59.6113 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.064 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) -26.1622 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 98.1363 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -98.159 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.2825 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0563 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 124.3548 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -71.9405 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 98.278 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 72.0518 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -163.6498 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) 0.0549 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -98.1082 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -124.3344 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) -0.0359 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 163.6687 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411888 1.429307 0.515803 2 1 0 -0.023722 1.032847 1.448244 3 1 0 -0.291755 2.500554 0.423453 4 6 0 -1.247323 0.729310 -0.292977 5 1 0 -1.815086 1.228388 -1.078554 6 6 0 -1.258719 -0.710280 -0.293729 7 1 0 -1.834084 -1.199606 -1.079998 8 6 0 -0.435491 -1.424259 0.515152 9 1 0 -0.040981 -1.034739 1.447773 10 1 0 -0.331622 -2.497144 0.421852 11 6 0 1.503430 0.667647 -0.253245 12 1 0 1.966636 1.239932 0.540371 13 1 0 1.290601 1.241097 -1.146892 14 6 0 1.493486 -0.689030 -0.252881 15 1 0 1.271670 -1.259620 -1.146254 16 1 0 1.947371 -1.267880 0.541271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085034 0.000000 3 H 1.081911 1.810028 0.000000 4 C 1.357230 2.149694 2.136279 0.000000 5 H 2.133379 3.103535 2.488969 1.090213 0.000000 6 C 2.439323 2.756480 3.429114 1.439635 2.164238 7 H 3.388275 3.827958 4.281393 2.164349 2.428069 8 C 2.853664 2.660373 3.928514 2.439263 3.388173 9 H 2.660388 2.067658 3.689230 2.756327 3.827730 10 H 3.928395 3.689054 4.997857 3.429212 4.281527 11 C 2.200001 2.315303 2.653330 2.751731 3.465273 12 H 2.386177 2.197417 2.589048 3.359276 4.113693 13 H 2.387142 2.916427 2.560482 2.726198 3.106465 14 C 2.951047 2.856678 3.717252 3.086313 3.912145 15 H 3.581498 3.696602 4.364308 3.321031 3.965202 16 H 3.583514 3.162460 4.385050 3.858861 4.797006 6 7 8 9 10 6 C 0.000000 7 H 1.090277 0.000000 8 C 1.357114 2.133315 0.000000 9 H 2.149649 3.103551 1.084964 0.000000 10 H 2.136457 2.489287 1.081932 1.809866 0.000000 11 C 3.087036 3.912691 2.953967 2.859508 3.720091 12 H 3.860306 4.798168 3.587306 3.166707 4.388824 13 H 3.321866 3.965496 3.584119 3.699301 4.366579 14 C 2.752590 3.466631 2.202587 2.316534 2.656230 15 H 2.726067 3.107040 2.387839 2.915922 2.561439 16 H 3.359636 4.114921 2.388131 2.197645 2.592134 11 12 13 14 15 11 C 0.000000 12 H 1.082542 0.000000 13 H 1.082934 1.817658 0.000000 14 C 1.356713 2.138694 2.136775 0.000000 15 H 2.136711 3.094421 2.500789 1.083001 0.000000 16 H 2.138832 2.507886 3.094545 1.082477 1.817796 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411886 1.429308 0.515803 2 1 0 -0.023720 1.032847 1.448244 3 1 0 -0.291751 2.500554 0.423453 4 6 0 -1.247322 0.729312 -0.292977 5 1 0 -1.815084 1.228391 -1.078554 6 6 0 -1.258720 -0.710278 -0.293729 7 1 0 -1.834086 -1.199603 -1.079998 8 6 0 -0.435493 -1.424258 0.515152 9 1 0 -0.040982 -1.034739 1.447773 10 1 0 -0.331626 -2.497144 0.421852 11 6 0 1.503431 0.667645 -0.253245 12 1 0 1.966638 1.239929 0.540371 13 1 0 1.290603 1.241095 -1.146892 14 6 0 1.493485 -0.689032 -0.252881 15 1 0 1.271668 -1.259622 -1.146254 16 1 0 1.947369 -1.267883 0.541271 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3401319 3.7737926 2.4040539 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.778351579018 2.700999942160 0.974726244197 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.044825214562 1.951798072253 2.736784369271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.551330219294 4.725363068717 0.800210035825 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.357096819422 1.378199572306 -0.553646457558 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.430012051304 2.321321843066 -2.038171843852 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.378636022416 -1.342231240586 -0.555067531610 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.465919619054 -2.266921817962 -2.040900608388 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.822962483795 -2.691458236268 0.973496032484 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.077445576194 -1.955373177367 2.735894308262 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.626681414720 -4.718917338584 0.797184584286 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.841072843421 1.261665968299 -0.478563858847 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.716406870543 2.343126638536 1.021153035830 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.438885867442 2.345329993410 -2.167311948321 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.822277746469 -1.302081985654 -0.477875998534 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.403104715138 -2.380340221362 -2.166106303049 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.679994530568 -2.395951182247 1.022853789349 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 143.6507602614 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=895192. 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) = 0.108584770454 A.U. after 15 cycles NFock= 14 Conv=0.74D-08 -V/T= 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 48 RMS=1.61D-02 Max=1.17D-01 NDo= 48 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.54D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.44D-04 Max=4.58D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.66D-05 Max=6.30D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.28D-05 Max=1.25D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.42D-06 Max=2.16D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.82D-07 Max=3.71D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.52D-08 Max=8.59D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.55D-08 Max=1.32D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.21D-09 Max=9.75D-09 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05883 -0.95769 -0.93325 -0.80522 -0.75248 Alpha occ. eigenvalues -- -0.66020 -0.62071 -0.58878 -0.53653 -0.51504 Alpha occ. eigenvalues -- -0.50743 -0.46086 -0.45551 -0.43932 -0.42892 Alpha occ. eigenvalues -- -0.33505 -0.33326 Alpha virt. eigenvalues -- 0.01647 0.03786 0.09269 0.17694 0.19504 Alpha virt. eigenvalues -- 0.20993 0.21523 0.21694 0.21982 0.22187 Alpha virt. eigenvalues -- 0.22881 0.23613 0.23711 0.23877 0.24632 Alpha virt. eigenvalues -- 0.24636 0.24903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05883 -0.95769 -0.93325 -0.80522 -0.75248 1 1 C 1S 0.35226 -0.10537 0.47095 0.36147 0.03054 2 1PX -0.04113 0.10926 -0.05917 0.07098 -0.15504 3 1PY -0.09954 0.04145 0.00323 0.08580 -0.02458 4 1PZ -0.06141 0.04118 -0.06601 0.12264 -0.06062 5 2 H 1S 0.16378 -0.00939 0.17153 0.23426 -0.04837 6 3 H 1S 0.12141 -0.02319 0.22151 0.21507 -0.01326 7 4 C 1S 0.41815 -0.29378 0.30107 -0.27925 0.17426 8 1PX 0.08793 0.01117 0.08497 0.14962 -0.01811 9 1PY -0.05913 0.05817 0.20664 0.20290 0.11136 10 1PZ 0.06353 -0.01650 0.07038 0.18327 0.00686 11 5 H 1S 0.13870 -0.11891 0.13690 -0.19374 0.11206 12 6 C 1S 0.41800 -0.29571 -0.29949 -0.27897 -0.17463 13 1PX 0.08870 0.00967 -0.08172 0.14633 0.02025 14 1PY 0.05778 -0.05697 0.20834 -0.20561 0.11089 15 1PZ 0.06361 -0.01706 -0.07027 0.18316 -0.00623 16 7 H 1S 0.13862 -0.11975 -0.13620 -0.19356 -0.11251 17 8 C 1S 0.35181 -0.10873 -0.47045 0.36169 -0.03004 18 1PX -0.03956 0.10863 0.05845 0.06949 0.15449 19 1PY 0.10026 -0.04327 0.00233 -0.08697 -0.02688 20 1PZ -0.06135 0.04168 0.06586 0.12248 0.06111 21 9 H 1S 0.16358 -0.01068 -0.17160 0.23431 0.04897 22 10 H 1S 0.12118 -0.02473 -0.22133 0.21515 0.01338 23 11 C 1S 0.27638 0.51297 0.10169 -0.11701 -0.40882 24 1PX -0.04452 0.03466 -0.02844 -0.04573 -0.02667 25 1PY -0.06493 -0.15245 0.07704 0.07913 -0.28790 26 1PZ 0.01244 -0.00236 0.00924 0.05740 -0.00124 27 12 H 1S 0.11421 0.20727 0.07174 -0.00904 -0.29299 28 13 H 1S 0.11927 0.19405 0.07474 -0.05112 -0.27535 29 14 C 1S 0.27614 0.51219 -0.10546 -0.11768 0.40891 30 1PX -0.04349 0.03702 0.02911 -0.04683 0.02220 31 1PY 0.06574 0.15247 0.07541 -0.07795 -0.28819 32 1PZ 0.01235 -0.00250 -0.00909 0.05732 0.00152 33 15 H 1S 0.11916 0.19348 -0.07622 -0.05149 0.27530 34 16 H 1S 0.11407 0.20671 -0.07324 -0.00951 0.29308 6 7 8 9 10 O O O O O Eigenvalues -- -0.66020 -0.62071 -0.58878 -0.53653 -0.51504 1 1 C 1S -0.24299 0.06173 -0.00839 -0.00393 0.03462 2 1PX -0.15841 -0.02366 0.08404 0.25670 0.01414 3 1PY -0.11943 0.35178 0.10094 0.04647 0.05696 4 1PZ -0.25224 -0.15367 0.14823 0.28912 0.16434 5 2 H 1S -0.24342 -0.15225 0.10029 0.23153 0.11025 6 3 H 1S -0.19257 0.26370 0.06222 0.04132 0.04474 7 4 C 1S 0.27854 -0.00408 0.02439 -0.01676 -0.01454 8 1PX -0.06912 -0.12230 -0.19538 -0.16332 -0.14039 9 1PY 0.15801 0.30552 -0.03671 -0.28106 0.01091 10 1PZ -0.12080 -0.22937 -0.14338 -0.18567 -0.05806 11 5 H 1S 0.25553 0.23881 0.14044 0.06035 0.08261 12 6 C 1S -0.27852 -0.00375 0.02404 -0.01650 -0.01542 13 1PX 0.07148 -0.12716 -0.19448 -0.15878 -0.14277 14 1PY 0.15656 -0.30349 0.04013 0.28370 -0.00878 15 1PZ 0.12071 -0.22987 -0.14312 -0.18558 -0.06137 16 7 H 1S -0.25530 0.23915 0.13998 0.06059 0.08475 17 8 C 1S 0.24306 0.06143 -0.00802 -0.00409 0.03385 18 1PX 0.15649 -0.02920 0.08234 0.25578 0.01416 19 1PY -0.12257 -0.35096 -0.10252 -0.05037 -0.06480 20 1PZ 0.25199 -0.15422 0.14835 0.28932 0.16271 21 9 H 1S 0.24322 -0.15243 0.10049 0.23166 0.10743 22 10 H 1S 0.19294 0.26335 0.06249 0.04101 0.04998 23 11 C 1S 0.14540 0.01505 -0.00411 -0.02421 0.01200 24 1PX 0.02454 0.00414 0.18999 -0.12246 -0.09385 25 1PY 0.09872 0.07436 0.04294 0.21174 -0.55973 26 1PZ -0.04291 -0.13494 0.43528 -0.21038 -0.04457 27 12 H 1S 0.07785 -0.02813 0.28170 -0.06032 -0.26100 28 13 H 1S 0.12341 0.11265 -0.24441 0.20133 -0.17507 29 14 C 1S -0.14520 0.01564 -0.00415 -0.02413 0.01173 30 1PX -0.02298 0.00316 0.18923 -0.12558 -0.08552 31 1PY 0.09913 -0.07485 -0.04549 -0.21008 0.56107 32 1PZ 0.04186 -0.13497 0.43528 -0.21043 -0.04575 33 15 H 1S -0.12279 0.11307 -0.24445 0.20150 -0.17449 34 16 H 1S -0.07821 -0.02778 0.28159 -0.06029 -0.26164 11 12 13 14 15 O O O O O Eigenvalues -- -0.50743 -0.46086 -0.45551 -0.43932 -0.42892 1 1 C 1S -0.05089 -0.04321 0.00037 -0.00695 -0.00152 2 1PX 0.08401 0.12427 0.30557 0.04444 0.10939 3 1PY 0.48543 -0.06032 0.01785 -0.32513 -0.07199 4 1PZ -0.08256 0.31033 -0.24026 0.05848 0.20231 5 2 H 1S -0.16557 0.22966 -0.07301 0.17345 0.16800 6 3 H 1S 0.34129 -0.08243 0.05778 -0.27213 -0.06321 7 4 C 1S -0.05631 0.07499 -0.02248 -0.05024 0.02058 8 1PX -0.15946 -0.24405 0.32170 0.00997 -0.11372 9 1PY 0.01247 0.02160 -0.12894 0.41694 -0.00891 10 1PZ -0.22416 -0.21247 -0.28243 -0.16909 -0.12674 11 5 H 1S 0.15270 0.27873 -0.03423 0.22954 0.14103 12 6 C 1S 0.05609 -0.07481 -0.02266 -0.05034 -0.02048 13 1PX 0.15682 0.24263 0.32526 0.00387 0.11337 14 1PY 0.00940 0.01713 0.12411 -0.41689 -0.00934 15 1PZ 0.22411 0.21428 -0.28039 -0.16867 0.12723 16 7 H 1S -0.15156 -0.27877 -0.03601 0.22880 -0.14177 17 8 C 1S 0.05139 0.04318 0.00066 -0.00688 0.00158 18 1PX -0.07678 -0.12655 0.30416 0.04881 -0.11040 19 1PY 0.48575 -0.05812 -0.02217 0.32411 -0.07129 20 1PZ 0.08566 -0.30943 -0.24105 0.05819 -0.20262 21 9 H 1S 0.16718 -0.22952 -0.07362 0.17289 -0.16850 22 10 H 1S -0.34065 0.08225 0.05782 -0.27188 0.06422 23 11 C 1S -0.01488 -0.00451 -0.01995 -0.00589 -0.00381 24 1PX 0.00388 0.09577 -0.30376 -0.14633 -0.16920 25 1PY -0.00590 -0.00527 -0.05403 0.06674 -0.00227 26 1PZ -0.03476 0.24332 0.18654 0.03187 -0.39475 27 12 H 1S -0.02550 0.18065 -0.02411 -0.00227 -0.30088 28 13 H 1S 0.01926 -0.18333 -0.08840 0.02684 0.29152 29 14 C 1S 0.01515 0.00456 -0.01991 -0.00602 0.00385 30 1PX -0.00480 -0.09416 -0.30314 -0.14677 0.16888 31 1PY 0.00282 -0.00487 0.05853 -0.06453 -0.00440 32 1PZ 0.03386 -0.24460 0.18483 0.03298 0.39478 33 15 H 1S -0.02190 0.18419 -0.08704 0.02599 -0.29154 34 16 H 1S 0.02157 -0.18044 -0.02499 -0.00139 0.30073 16 17 18 19 20 O O V V V Eigenvalues -- -0.33505 -0.33326 0.01647 0.03786 0.09269 1 1 C 1S 0.04728 0.04754 0.05579 0.01381 -0.03514 2 1PX 0.06276 0.46797 0.47124 -0.07642 -0.34293 3 1PY -0.05149 -0.14479 -0.12300 0.00722 0.08454 4 1PZ 0.02475 -0.28278 -0.30068 0.05739 0.19350 5 2 H 1S 0.08714 0.02110 -0.01384 0.05795 0.01308 6 3 H 1S -0.01555 -0.03342 -0.00609 0.00020 -0.01817 7 4 C 1S -0.00575 -0.00084 0.00577 -0.01569 -0.05101 8 1PX 0.27798 0.28652 -0.28620 0.30470 0.33018 9 1PY -0.00686 -0.03691 0.04957 -0.00449 -0.00243 10 1PZ -0.22711 -0.28765 0.24128 -0.24164 -0.29629 11 5 H 1S 0.01119 0.04310 0.02493 0.00791 0.00433 12 6 C 1S -0.00570 -0.00006 0.00562 0.01564 0.05088 13 1PX 0.31734 -0.24342 -0.28473 -0.30751 -0.33023 14 1PY 0.00739 -0.03167 -0.04524 -0.00024 0.00269 15 1PZ -0.26659 0.25120 0.23924 0.24367 0.29581 16 7 H 1S 0.01731 -0.04114 0.02510 -0.00768 -0.00447 17 8 C 1S 0.05355 -0.03974 0.05559 -0.01329 0.03489 18 1PX 0.13244 -0.45641 0.47300 0.08122 0.34342 19 1PY 0.07039 -0.12878 0.11583 0.00721 0.07916 20 1PZ -0.01748 0.28326 -0.30003 -0.06047 -0.19287 21 9 H 1S 0.08902 -0.00818 -0.01323 -0.05788 -0.01310 22 10 H 1S -0.02048 0.03074 -0.00598 -0.00004 0.01814 23 11 C 1S -0.05968 -0.04362 -0.02767 -0.04775 0.04226 24 1PX 0.53129 -0.10602 0.13664 0.53201 -0.33854 25 1PY -0.08491 -0.03672 -0.02821 -0.05385 0.03907 26 1PZ -0.20587 0.07014 -0.05839 -0.21084 0.13963 27 12 H 1S -0.01455 -0.03361 -0.03904 0.03486 0.00350 28 13 H 1S -0.02336 -0.06703 -0.03276 0.02604 0.00186 29 14 C 1S -0.06526 0.03427 -0.02813 0.04722 -0.04197 30 1PX 0.51153 0.18328 0.14281 -0.53165 0.33852 31 1PY 0.08166 -0.02678 0.02651 -0.04542 0.03385 32 1PZ -0.19304 -0.10000 -0.06060 0.21027 -0.13930 33 15 H 1S -0.03324 0.06282 -0.03242 -0.02626 -0.00174 34 16 H 1S -0.01917 0.03096 -0.03850 -0.03505 -0.00338 21 22 23 24 25 V V V V V Eigenvalues -- 0.17694 0.19504 0.20993 0.21523 0.21694 1 1 C 1S -0.01429 -0.10221 -0.02893 0.04835 0.13890 2 1PX 0.09143 0.20226 0.01344 0.01323 -0.12453 3 1PY 0.18951 0.03191 0.05243 -0.00158 -0.42733 4 1PZ -0.00211 0.30676 -0.01207 0.03941 0.01231 5 2 H 1S 0.08524 -0.25197 0.04080 -0.07003 -0.23192 6 3 H 1S -0.24196 0.06722 -0.03210 -0.02990 0.31694 7 4 C 1S -0.20772 0.02243 0.03529 -0.02375 -0.24626 8 1PX 0.02627 0.27170 0.01059 0.02604 -0.11039 9 1PY 0.58153 0.02870 0.02393 -0.01411 -0.14593 10 1PZ 0.02664 0.29557 0.01190 0.01491 -0.11168 11 5 H 1S -0.08355 0.35049 -0.02110 0.05175 0.11318 12 6 C 1S 0.20790 0.02176 0.03510 0.02524 -0.24336 13 1PX -0.01679 0.27072 0.01009 -0.02560 -0.10643 14 1PY 0.58177 -0.03363 -0.02392 -0.01458 0.14766 15 1PZ -0.02590 0.29584 0.01173 -0.01429 -0.11057 16 7 H 1S 0.08362 0.35077 -0.02101 -0.05243 0.11230 17 8 C 1S 0.01421 -0.10207 -0.02867 -0.04899 0.13717 18 1PX -0.08821 0.20138 0.01244 -0.01251 -0.11625 19 1PY 0.19075 -0.03529 -0.05258 -0.00400 0.42811 20 1PZ 0.00247 0.30644 -0.01227 -0.03938 0.01425 21 9 H 1S -0.08541 -0.25174 0.04076 0.07127 -0.23224 22 10 H 1S 0.24190 0.06709 -0.03221 0.02775 0.31734 23 11 C 1S -0.00520 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1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86294 17 8 C 1S 0.00000 1.12342 18 1PX 0.00000 0.00000 0.99613 19 1PY 0.00000 0.00000 0.00000 1.09430 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.06842 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84727 22 10 H 1S 0.00000 0.86194 23 11 C 1S 0.00000 0.00000 1.11790 24 1PX 0.00000 0.00000 0.00000 1.02464 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02757 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11731 27 12 H 1S 0.00000 0.86156 28 13 H 1S 0.00000 0.00000 0.85455 29 14 C 1S 0.00000 0.00000 0.00000 1.11794 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02465 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02770 32 1PZ 0.00000 1.11736 33 15 H 1S 0.00000 0.00000 0.85453 34 16 H 1S 0.00000 0.00000 0.00000 0.86155 Gross orbital populations: 1 1 1 C 1S 1.12344 2 1PX 0.99553 3 1PY 1.09463 4 1PZ 1.06824 5 2 H 1S 0.84727 6 3 H 1S 0.86199 7 4 C 1S 1.10223 8 1PX 1.00591 9 1PY 0.98899 10 1PZ 1.04525 11 5 H 1S 0.86293 12 6 C 1S 1.10221 13 1PX 1.00647 14 1PY 0.98816 15 1PZ 1.04506 16 7 H 1S 0.86294 17 8 C 1S 1.12342 18 1PX 0.99613 19 1PY 1.09430 20 1PZ 1.06842 21 9 H 1S 0.84727 22 10 H 1S 0.86194 23 11 C 1S 1.11790 24 1PX 1.02464 25 1PY 1.02757 26 1PZ 1.11731 27 12 H 1S 0.86156 28 13 H 1S 0.85455 29 14 C 1S 1.11794 30 1PX 1.02465 31 1PY 1.02770 32 1PZ 1.11736 33 15 H 1S 0.85453 34 16 H 1S 0.86155 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281835 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.847269 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.861993 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.142374 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862929 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.141909 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862944 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.282274 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847271 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.861944 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287409 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.861559 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.854553 0.000000 0.000000 0.000000 14 C 0.000000 4.287653 0.000000 0.000000 15 H 0.000000 0.000000 0.854529 0.000000 16 H 0.000000 0.000000 0.000000 0.861555 Mulliken charges: 1 1 C -0.281835 2 H 0.152731 3 H 0.138007 4 C -0.142374 5 H 0.137071 6 C -0.141909 7 H 0.137056 8 C -0.282274 9 H 0.152729 10 H 0.138056 11 C -0.287409 12 H 0.138441 13 H 0.145447 14 C -0.287653 15 H 0.145471 16 H 0.138445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008904 4 C -0.005303 6 C -0.004852 8 C 0.008510 11 C -0.003521 14 C -0.003737 APT charges: 1 1 C -0.281835 2 H 0.152731 3 H 0.138007 4 C -0.142374 5 H 0.137071 6 C -0.141909 7 H 0.137056 8 C -0.282274 9 H 0.152729 10 H 0.138056 11 C -0.287409 12 H 0.138441 13 H 0.145447 14 C -0.287653 15 H 0.145471 16 H 0.138445 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008904 4 C -0.005303 6 C -0.004852 8 C 0.008510 11 C -0.003521 14 C -0.003737 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3217 Y= -0.0010 Z= 0.1334 Tot= 0.3483 N-N= 1.436507602614D+02 E-N=-2.452814414114D+02 KE=-2.102478942160D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058826 -1.073918 2 O -0.957689 -0.974511 3 O -0.933246 -0.943623 4 O -0.805219 -0.816537 5 O -0.752479 -0.778569 6 O -0.660204 -0.681516 7 O -0.620709 -0.612376 8 O -0.588777 -0.586216 9 O -0.536530 -0.502141 10 O -0.515040 -0.490729 11 O -0.507426 -0.505153 12 O -0.460856 -0.479738 13 O -0.455511 -0.447625 14 O -0.439317 -0.447063 15 O -0.428920 -0.459561 16 O -0.335051 -0.355395 17 O -0.333259 -0.357725 18 V 0.016474 -0.262462 19 V 0.037857 -0.252335 20 V 0.092693 -0.219713 21 V 0.176945 -0.175567 22 V 0.195036 -0.200881 23 V 0.209927 -0.237625 24 V 0.215228 -0.160556 25 V 0.216939 -0.197469 26 V 0.219818 -0.165807 27 V 0.221868 -0.242193 28 V 0.228805 -0.244885 29 V 0.236131 -0.196231 30 V 0.237105 -0.235432 31 V 0.238769 -0.203443 32 V 0.246324 -0.201540 33 V 0.246357 -0.226052 34 V 0.249032 -0.209112 Total kinetic energy from orbitals=-2.102478942160D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 39.982 0.118 56.962 12.469 -0.107 25.952 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 -0.017697502 0.007006104 0.007107876 2 1 0.000002944 0.000029973 0.000009311 3 1 0.000020823 0.000012719 0.000007582 4 6 -0.000010977 -0.000027475 -0.000076063 5 1 0.000017373 -0.000014480 0.000025247 6 6 -0.000077519 0.000010577 -0.000041092 7 1 0.000036448 0.000036869 0.000034254 8 6 -0.017630755 -0.006748664 0.007045378 9 1 0.000020024 -0.000015455 0.000012296 10 1 -0.000000859 0.000019562 -0.000003024 11 6 0.017662060 -0.006987898 -0.007008752 12 1 0.000009694 -0.000009978 -0.000005471 13 1 -0.000017556 0.000003063 -0.000044886 14 6 0.017676688 0.006668099 -0.007062281 15 1 -0.000003938 -0.000000249 0.000006381 16 1 -0.000006949 0.000017232 -0.000006755 ------------------------------------------------------------------- Cartesian Forces: Max 0.017697502 RMS 0.005837319 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016454997 RMS 0.002516631 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 --- -0.01802 0.00170 0.00616 0.00857 0.01028 Eigenvalues --- 0.01184 0.01318 0.01501 0.01619 0.01874 Eigenvalues --- 0.02111 0.02329 0.02541 0.02656 0.03103 Eigenvalues --- 0.03411 0.04029 0.04276 0.04507 0.05445 Eigenvalues --- 0.05857 0.06010 0.06627 0.08081 0.09170 Eigenvalues --- 0.10755 0.10970 0.12153 0.21804 0.22667 Eigenvalues --- 0.25025 0.26080 0.26437 0.27077 0.27237 Eigenvalues --- 0.27333 0.27683 0.27912 0.40320 0.60296 Eigenvalues --- 0.61748 0.69417 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 -0.52681 -0.49335 0.24584 -0.21746 0.19395 D42 D47 D3 A6 D2 1 0.18112 -0.17636 -0.16968 -0.15781 0.13620 RFO step: Lambda0=1.349363944D-02 Lambda=-3.73228899D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.02583400 RMS(Int)= 0.00145833 Iteration 2 RMS(Cart)= 0.00113288 RMS(Int)= 0.00085990 Iteration 3 RMS(Cart)= 0.00000162 RMS(Int)= 0.00085989 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085989 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05042 -0.00004 0.00000 -0.00007 0.00054 2.05096 R2 2.04451 0.00001 0.00000 0.00130 0.00130 2.04581 R3 2.56479 0.00072 0.00000 0.02427 0.02434 2.58913 R4 4.15740 0.01487 0.00000 -0.15531 -0.15563 4.00177 R5 4.37529 0.00369 0.00000 -0.00966 -0.00975 4.36554 R6 4.15252 0.00190 0.00000 0.07451 0.07439 4.22690 R7 2.06020 -0.00003 0.00000 -0.00112 -0.00112 2.05908 R8 2.72052 0.00106 0.00000 -0.03286 -0.03266 2.68786 R9 2.06032 -0.00006 0.00000 -0.00120 -0.00120 2.05912 R10 2.56457 0.00049 0.00000 0.02404 0.02418 2.58875 R11 2.05028 -0.00077 0.00000 -0.00006 0.00042 2.05071 R12 2.04455 -0.00002 0.00000 0.00123 0.00123 2.04579 R13 4.16229 0.01645 0.00000 -0.15382 -0.15371 4.00857 R14 4.37761 0.00342 0.00000 -0.00315 -0.00344 4.37417 R15 2.04571 -0.00119 0.00000 0.00004 0.00016 2.04586 R16 2.04645 0.00004 0.00000 0.00127 0.00127 2.04772 R17 2.56382 -0.00105 0.00000 0.02809 0.02788 2.59170 R18 2.04657 0.00000 0.00000 0.00097 0.00097 2.04754 R19 2.04558 -0.00002 0.00000 0.00068 0.00068 2.04626 A1 1.97732 0.00017 0.00000 -0.00003 -0.00115 1.97617 A2 2.14582 0.00044 0.00000 -0.01031 -0.01333 2.13249 A3 2.12722 -0.00023 0.00000 -0.01363 -0.01409 2.11314 A4 1.78881 -0.00002 0.00000 -0.01085 -0.01106 1.77775 A5 1.72038 0.00312 0.00000 0.03275 0.03306 1.75343 A6 1.50530 0.00493 0.00000 -0.06271 -0.06237 1.44293 A7 2.11047 -0.00011 0.00000 -0.00783 -0.00767 2.10280 A8 2.11873 0.00022 0.00000 -0.01281 -0.01337 2.10536 A9 2.04122 -0.00002 0.00000 0.01709 0.01724 2.05846 A10 2.04132 0.00010 0.00000 0.01708 0.01721 2.05852 A11 2.11878 -0.00004 0.00000 -0.01297 -0.01347 2.10532 A12 2.11045 0.00001 0.00000 -0.00773 -0.00761 2.10283 A13 2.14603 0.00091 0.00000 -0.00921 -0.01129 2.13474 A14 2.12768 -0.00003 0.00000 -0.01238 -0.01278 2.11490 A15 1.71914 0.00326 0.00000 0.03177 0.03204 1.75118 A16 1.97712 -0.00025 0.00000 -0.00160 -0.00347 1.97365 A17 1.78940 -0.00038 0.00000 -0.01474 -0.01485 1.77455 A18 1.50397 -0.00097 0.00000 0.04606 0.04621 1.55019 A19 1.50479 0.00072 0.00000 0.06056 0.06152 1.56630 A20 1.91742 -0.00047 0.00000 0.00316 0.00300 1.92042 A21 1.97499 -0.00014 0.00000 0.06532 0.06523 2.04022 A22 1.72409 0.00042 0.00000 0.00041 0.00118 1.72527 A23 1.99229 -0.00027 0.00000 0.00058 -0.00309 1.98919 A24 2.13125 0.00119 0.00000 -0.01222 -0.01317 2.11809 A25 2.12739 -0.00074 0.00000 -0.01733 -0.01943 2.10797 A26 1.91804 -0.00144 0.00000 0.00013 -0.00025 1.91779 A27 1.50315 0.00101 0.00000 0.06443 0.06550 1.56864 A28 1.50364 0.00026 0.00000 0.04875 0.04930 1.55295 A29 1.72570 -0.00010 0.00000 -0.00399 -0.00288 1.72282 A30 1.97284 -0.00013 0.00000 0.06900 0.06878 2.04162 A31 1.22318 0.00036 0.00000 0.04536 0.04522 1.26841 A32 2.12719 -0.00066 0.00000 -0.01699 -0.01912 2.10807 A33 2.13159 0.00075 0.00000 -0.01327 -0.01474 2.11685 A34 1.99252 -0.00001 0.00000 0.00058 -0.00300 1.98951 D1 -1.34715 0.00133 0.00000 -0.01858 -0.01903 -1.36618 D2 2.06276 -0.00016 0.00000 0.07920 0.07886 2.14162 D3 2.86909 0.00199 0.00000 -0.09901 -0.09892 2.77016 D4 -0.44874 0.00260 0.00000 -0.12166 -0.12127 -0.57001 D5 0.01834 0.00030 0.00000 0.00491 0.00456 0.02290 D6 2.98369 0.00091 0.00000 -0.01774 -0.01779 2.96590 D7 -1.91144 -0.00184 0.00000 0.00014 0.00035 -1.91110 D8 1.05391 -0.00123 0.00000 -0.02251 -0.02200 1.03191 D9 1.03905 -0.00037 0.00000 0.00811 0.00857 1.04762 D10 -0.96008 -0.00013 0.00000 0.01856 0.01831 -0.94177 D11 -3.10019 0.00046 0.00000 0.01328 0.01358 -3.08661 D12 -3.05405 0.00056 0.00000 0.00210 0.00200 -3.05205 D13 1.23001 0.00080 0.00000 0.01255 0.01174 1.24174 D14 -0.91011 0.00139 0.00000 0.00727 0.00702 -0.90309 D15 2.13732 0.00018 0.00000 0.01291 0.01452 2.15184 D16 -2.97175 -0.00057 0.00000 0.02603 0.02604 -2.94571 D17 0.00113 -0.00008 0.00000 0.00144 0.00143 0.00256 D18 0.00029 0.00000 0.00000 0.00197 0.00193 0.00222 D19 2.97317 0.00049 0.00000 -0.02262 -0.02268 2.95050 D20 0.44725 -0.00314 0.00000 0.12097 0.12060 0.56785 D21 -2.98322 -0.00043 0.00000 0.01938 0.01923 -2.96399 D22 -1.05342 0.00143 0.00000 0.01912 0.01858 -1.03484 D23 -2.86969 -0.00262 0.00000 0.09775 0.09772 -2.77198 D24 -0.01698 0.00009 0.00000 -0.00384 -0.00365 -0.02063 D25 1.91282 0.00195 0.00000 -0.00410 -0.00430 1.90852 D26 0.90820 -0.00159 0.00000 -0.00139 -0.00129 0.90690 D27 -1.23115 -0.00105 0.00000 -0.00805 -0.00729 -1.23844 D28 3.05247 -0.00091 0.00000 0.00325 0.00265 3.05512 D29 3.09850 -0.00052 0.00000 -0.00775 -0.00822 3.09028 D30 0.95915 0.00002 0.00000 -0.01441 -0.01422 0.94493 D31 -1.04041 0.00016 0.00000 -0.00311 -0.00428 -1.04469 D32 0.00112 0.00020 0.00000 -0.00306 -0.00302 -0.00190 D33 -0.45662 0.00085 0.00000 -0.00712 -0.00658 -0.46320 D34 1.71280 0.00019 0.00000 0.07064 0.07050 1.78330 D35 -1.71320 0.00052 0.00000 -0.05880 -0.05835 -1.77155 D36 0.45872 -0.00032 0.00000 0.00268 0.00211 0.46082 D37 0.00098 0.00033 0.00000 -0.00138 -0.00146 -0.00048 D38 2.17040 -0.00033 0.00000 0.07638 0.07562 2.24602 D39 -1.25560 0.00000 0.00000 -0.05307 -0.05323 -1.30882 D40 1.71527 -0.00082 0.00000 0.05184 0.05141 1.76668 D41 1.25754 -0.00017 0.00000 0.04778 0.04784 1.30538 D42 -2.85623 -0.00083 0.00000 0.12554 0.12492 -2.73131 D43 0.00096 -0.00050 0.00000 -0.00391 -0.00393 -0.00297 D44 -1.71231 -0.00005 0.00000 -0.07378 -0.07359 -1.78590 D45 -2.17004 0.00060 0.00000 -0.07784 -0.07715 -2.24720 D46 -0.00063 -0.00006 0.00000 -0.00008 -0.00007 -0.00070 D47 2.85656 0.00027 0.00000 -0.12953 -0.12892 2.72764 Item Value Threshold Converged? Maximum Force 0.016455 0.000450 NO RMS Force 0.002517 0.000300 NO Maximum Displacement 0.079304 0.001800 NO RMS Displacement 0.025996 0.001200 NO Predicted change in Energy= 5.358308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380696 1.412085 0.500999 2 1 0 -0.056084 1.038378 1.466861 3 1 0 -0.251911 2.481427 0.391719 4 6 0 -1.259570 0.721058 -0.290999 5 1 0 -1.831013 1.236248 -1.062557 6 6 0 -1.270612 -0.701254 -0.291338 7 1 0 -1.848258 -1.207226 -1.064407 8 6 0 -0.404715 -1.406056 0.502464 9 1 0 -0.073974 -1.038985 1.468643 10 1 0 -0.289656 -2.476952 0.393233 11 6 0 1.462613 0.674303 -0.235424 12 1 0 1.970544 1.232888 0.540503 13 1 0 1.313367 1.231201 -1.152918 14 6 0 1.452634 -0.697128 -0.237375 15 1 0 1.294700 -1.249226 -1.156202 16 1 0 1.955154 -1.264236 0.536187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085320 0.000000 3 H 1.082599 1.810157 0.000000 4 C 1.370109 2.153867 2.140182 0.000000 5 H 2.139870 3.096366 2.481724 1.089619 0.000000 6 C 2.426097 2.755478 3.410832 1.422355 2.159338 7 H 3.386004 3.829092 4.274902 2.159397 2.443536 8 C 2.818244 2.650823 3.892061 2.425897 3.386058 9 H 2.652953 2.077441 3.685747 2.756761 3.830254 10 H 3.891595 3.683039 4.958523 3.411184 4.275858 11 C 2.117647 2.310143 2.568773 2.723151 3.442078 12 H 2.358390 2.236782 2.553486 3.374463 4.125730 13 H 2.374450 2.962401 2.529637 2.761006 3.145683 14 C 2.890515 2.862277 3.661208 3.061074 3.898873 15 H 3.554694 3.733391 4.325024 3.339894 3.994551 16 H 3.552482 3.195819 4.349942 3.867826 4.810765 6 7 8 9 10 6 C 0.000000 7 H 1.089642 0.000000 8 C 1.369907 2.139728 0.000000 9 H 2.154887 3.097213 1.085188 0.000000 10 H 2.141032 2.483175 1.082583 1.808528 0.000000 11 C 3.060359 3.897337 2.891243 2.863616 3.660063 12 H 3.864965 4.807613 3.550680 3.194198 4.346620 13 H 3.339708 3.993700 3.556294 3.735110 4.325583 14 C 2.723783 3.440941 2.121246 2.314713 2.569243 15 H 2.762081 3.144579 2.379870 2.967706 2.533425 16 H 3.377471 4.126875 2.364367 2.244453 2.555442 11 12 13 14 15 11 C 0.000000 12 H 1.082624 0.000000 13 H 1.083608 1.816469 0.000000 14 C 1.371469 2.144362 2.139175 0.000000 15 H 2.139157 3.081634 2.480500 1.083512 0.000000 16 H 2.143808 2.497175 3.080937 1.082837 1.816757 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380185 1.409415 0.504094 2 1 0 -0.042707 1.037860 1.466370 3 1 0 -0.259877 2.479619 0.393599 4 6 0 -1.262751 0.712464 -0.278552 5 1 0 -1.845925 1.223800 -1.043871 6 6 0 -1.264090 -0.709889 -0.278982 7 1 0 -1.846514 -1.219735 -1.045897 8 6 0 -0.384954 -1.408825 0.505401 9 1 0 -0.046400 -1.039577 1.468037 10 1 0 -0.263766 -2.478902 0.394786 11 6 0 1.460126 0.684287 -0.252129 12 1 0 1.972512 1.246267 0.518398 13 1 0 1.297269 1.240221 -1.167891 14 6 0 1.459486 -0.687181 -0.254176 15 1 0 1.295495 -1.240275 -1.171341 16 1 0 1.974118 -1.250903 0.513878 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4141859 3.8631648 2.4518631 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 144.1356967945 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000038 -0.005466 -0.003310 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.113019534703 A.U. after 15 cycles NFock= 14 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 -0.002636168 0.005107914 0.004734494 2 1 -0.000248597 -0.000103062 0.000584591 3 1 -0.000066577 0.000178512 0.000189601 4 6 -0.002085350 -0.006097074 -0.003274840 5 1 -0.000337829 -0.000113057 0.000162630 6 6 -0.001974744 0.006096978 -0.003121502 7 1 -0.000365722 0.000122653 0.000195586 8 6 -0.002157801 -0.005274901 0.004571203 9 1 -0.000251308 0.000310337 0.000493280 10 1 -0.000255710 -0.000191857 0.000100732 11 6 0.005517493 0.003399193 -0.002715676 12 1 0.000268143 0.000083170 0.000368614 13 1 -0.000423219 0.000349795 -0.000114490 14 6 0.005628659 -0.003346212 -0.002483684 15 1 -0.000542772 -0.000376635 -0.000029327 16 1 -0.000068500 -0.000145757 0.000338789 ------------------------------------------------------------------- Cartesian Forces: Max 0.006097074 RMS 0.002552635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005555064 RMS 0.001190602 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 --- -0.04011 0.00169 0.00626 0.00857 0.01030 Eigenvalues --- 0.01206 0.01326 0.01505 0.01619 0.01874 Eigenvalues --- 0.02110 0.02323 0.02620 0.02680 0.03100 Eigenvalues --- 0.03411 0.04034 0.04286 0.04636 0.05440 Eigenvalues --- 0.05852 0.06097 0.06615 0.08060 0.09211 Eigenvalues --- 0.10750 0.10965 0.12148 0.21777 0.22647 Eigenvalues --- 0.25011 0.26079 0.26434 0.27073 0.27235 Eigenvalues --- 0.27327 0.27682 0.27911 0.40078 0.60287 Eigenvalues --- 0.61737 0.69013 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D4 D23 1 -0.54176 -0.50554 0.23568 -0.20483 0.19873 D3 D42 A6 D47 R5 1 -0.17120 0.16649 -0.16509 -0.16171 -0.12551 RFO step: Lambda0=5.382940534D-04 Lambda=-5.13381526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01023061 RMS(Int)= 0.00021105 Iteration 2 RMS(Cart)= 0.00015081 RMS(Int)= 0.00011382 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00011382 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05096 0.00014 0.00000 0.00050 0.00070 2.05166 R2 2.04581 0.00015 0.00000 -0.00049 -0.00049 2.04533 R3 2.58913 0.00508 0.00000 0.01951 0.01953 2.60866 R4 4.00177 0.00395 0.00000 -0.03823 -0.03819 3.96358 R5 4.36554 0.00139 0.00000 0.04001 0.03981 4.40535 R6 4.22690 0.00086 0.00000 0.08244 0.08253 4.30943 R7 2.05908 0.00001 0.00000 0.00012 0.00012 2.05920 R8 2.68786 -0.00275 0.00000 -0.02578 -0.02576 2.66210 R9 2.05912 0.00000 0.00000 0.00013 0.00013 2.05926 R10 2.58875 0.00498 0.00000 0.01956 0.01956 2.60831 R11 2.05071 -0.00001 0.00000 0.00093 0.00111 2.05181 R12 2.04579 0.00015 0.00000 -0.00064 -0.00064 2.04515 R13 4.00857 0.00439 0.00000 -0.04081 -0.04081 3.96776 R14 4.37417 0.00149 0.00000 0.02987 0.02976 4.40394 R15 2.04586 0.00016 0.00000 0.00072 0.00069 2.04656 R16 2.04772 0.00033 0.00000 -0.00009 -0.00009 2.04763 R17 2.59170 0.00556 0.00000 0.02141 0.02139 2.61309 R18 2.04754 0.00030 0.00000 -0.00005 -0.00005 2.04749 R19 2.04626 0.00029 0.00000 0.00037 0.00037 2.04664 A1 1.97617 -0.00010 0.00000 0.00100 0.00066 1.97683 A2 2.13249 0.00011 0.00000 -0.00804 -0.00825 2.12424 A3 2.11314 0.00020 0.00000 -0.00494 -0.00503 2.10811 A4 1.77775 0.00011 0.00000 0.00202 0.00198 1.77973 A5 1.75343 0.00036 0.00000 -0.00672 -0.00675 1.74668 A6 1.44293 0.00122 0.00000 -0.03488 -0.03486 1.40807 A7 2.10280 -0.00008 0.00000 -0.00675 -0.00677 2.09603 A8 2.10536 0.00056 0.00000 -0.00013 -0.00014 2.10521 A9 2.05846 -0.00037 0.00000 0.00852 0.00852 2.06698 A10 2.05852 -0.00037 0.00000 0.00844 0.00844 2.06696 A11 2.10532 0.00056 0.00000 -0.00001 -0.00003 2.10528 A12 2.10283 -0.00008 0.00000 -0.00679 -0.00680 2.09604 A13 2.13474 0.00002 0.00000 -0.00979 -0.01003 2.12471 A14 2.11490 0.00020 0.00000 -0.00608 -0.00616 2.10874 A15 1.75118 0.00035 0.00000 -0.00605 -0.00607 1.74510 A16 1.97365 0.00001 0.00000 0.00348 0.00310 1.97675 A17 1.77455 0.00019 0.00000 0.00706 0.00705 1.78159 A18 1.55019 -0.00022 0.00000 0.02171 0.02168 1.57186 A19 1.56630 0.00012 0.00000 0.01537 0.01555 1.58185 A20 1.92042 -0.00040 0.00000 -0.00197 -0.00197 1.91845 A21 2.04022 -0.00009 0.00000 0.01267 0.01257 2.05279 A22 1.72527 -0.00006 0.00000 -0.00287 -0.00274 1.72253 A23 1.98919 -0.00012 0.00000 0.00157 0.00122 1.99042 A24 2.11809 0.00042 0.00000 -0.01022 -0.01034 2.10775 A25 2.10797 -0.00011 0.00000 -0.00433 -0.00453 2.10344 A26 1.91779 -0.00054 0.00000 0.00180 0.00179 1.91958 A27 1.56864 0.00011 0.00000 0.01222 0.01237 1.58101 A28 1.55295 0.00007 0.00000 0.01664 0.01661 1.56956 A29 1.72282 -0.00017 0.00000 -0.00065 -0.00057 1.72225 A30 2.04162 -0.00015 0.00000 0.01090 0.01082 2.05244 A31 1.26841 0.00010 0.00000 0.01855 0.01870 1.28710 A32 2.10807 -0.00009 0.00000 -0.00424 -0.00442 2.10365 A33 2.11685 0.00032 0.00000 -0.00889 -0.00900 2.10785 A34 1.98951 -0.00008 0.00000 0.00165 0.00141 1.99093 D1 -1.36618 0.00017 0.00000 -0.02362 -0.02361 -1.38980 D2 2.14162 -0.00049 0.00000 0.01153 0.01156 2.15318 D3 2.77016 0.00056 0.00000 -0.04402 -0.04399 2.72617 D4 -0.57001 0.00117 0.00000 -0.03336 -0.03335 -0.60336 D5 0.02290 -0.00009 0.00000 -0.00730 -0.00730 0.01560 D6 2.96590 0.00052 0.00000 0.00336 0.00335 2.96925 D7 -1.91110 -0.00056 0.00000 -0.00289 -0.00286 -1.91395 D8 1.03191 0.00004 0.00000 0.00777 0.00779 1.03971 D9 1.04762 -0.00009 0.00000 0.00504 0.00521 1.05283 D10 -0.94177 0.00003 0.00000 0.00415 0.00414 -0.93763 D11 -3.08661 0.00019 0.00000 0.00269 0.00278 -3.08382 D12 -3.05205 0.00031 0.00000 -0.00218 -0.00212 -3.05417 D13 1.24174 0.00043 0.00000 -0.00307 -0.00318 1.23856 D14 -0.90309 0.00060 0.00000 -0.00453 -0.00454 -0.90763 D15 2.15184 0.00018 0.00000 0.00614 0.00615 2.15799 D16 -2.94571 -0.00064 0.00000 -0.01214 -0.01220 -2.95791 D17 0.00256 0.00000 0.00000 -0.00338 -0.00338 -0.00082 D18 0.00222 -0.00002 0.00000 -0.00342 -0.00341 -0.00119 D19 2.95050 0.00062 0.00000 0.00534 0.00541 2.95591 D20 0.56785 -0.00127 0.00000 0.03340 0.03338 0.60123 D21 -2.96399 -0.00053 0.00000 -0.00462 -0.00459 -2.96858 D22 -1.03484 0.00003 0.00000 -0.00274 -0.00274 -1.03758 D23 -2.77198 -0.00065 0.00000 0.04409 0.04406 -2.72792 D24 -0.02063 0.00009 0.00000 0.00607 0.00608 -0.01455 D25 1.90852 0.00066 0.00000 0.00796 0.00793 1.91645 D26 0.90690 -0.00068 0.00000 0.00347 0.00349 0.91039 D27 -1.23844 -0.00050 0.00000 0.00243 0.00250 -1.23594 D28 3.05512 -0.00041 0.00000 0.00120 0.00119 3.05631 D29 3.09028 -0.00026 0.00000 -0.00283 -0.00294 3.08734 D30 0.94493 -0.00008 0.00000 -0.00387 -0.00392 0.94101 D31 -1.04469 0.00000 0.00000 -0.00510 -0.00523 -1.04993 D32 -0.00190 0.00006 0.00000 0.00004 0.00005 -0.00185 D33 -0.46320 0.00020 0.00000 0.00341 0.00367 -0.45953 D34 1.78330 -0.00022 0.00000 0.01463 0.01473 1.79803 D35 -1.77155 0.00018 0.00000 -0.01796 -0.01779 -1.78934 D36 0.46082 -0.00002 0.00000 -0.00434 -0.00460 0.45623 D37 -0.00048 0.00012 0.00000 -0.00097 -0.00097 -0.00145 D38 2.24602 -0.00030 0.00000 0.01025 0.01009 2.25611 D39 -1.30882 0.00010 0.00000 -0.02234 -0.02243 -1.33126 D40 1.76668 -0.00029 0.00000 0.02122 0.02105 1.78773 D41 1.30538 -0.00015 0.00000 0.02459 0.02467 1.33005 D42 -2.73131 -0.00057 0.00000 0.03581 0.03573 -2.69557 D43 -0.00297 -0.00017 0.00000 0.00322 0.00321 0.00024 D44 -1.78590 0.00024 0.00000 -0.01592 -0.01601 -1.80191 D45 -2.24720 0.00038 0.00000 -0.01255 -0.01239 -2.25959 D46 -0.00070 -0.00004 0.00000 -0.00133 -0.00133 -0.00203 D47 2.72764 0.00036 0.00000 -0.03392 -0.03385 2.69379 Item Value Threshold Converged? Maximum Force 0.005555 0.000450 NO RMS Force 0.001191 0.000300 NO Maximum Displacement 0.044573 0.001800 NO RMS Displacement 0.010240 0.001200 NO Predicted change in Energy= 1.168976D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.370825 1.409640 0.504239 2 1 0 -0.079671 1.043754 1.484078 3 1 0 -0.246901 2.479102 0.393089 4 6 0 -1.252857 0.713454 -0.297610 5 1 0 -1.824474 1.236652 -1.063720 6 6 0 -1.264410 -0.695224 -0.297107 7 1 0 -1.845468 -1.209509 -1.062190 8 6 0 -0.393406 -1.405208 0.504387 9 1 0 -0.093632 -1.042960 1.483067 10 1 0 -0.286280 -2.476463 0.393951 11 6 0 1.451455 0.681262 -0.236038 12 1 0 1.983735 1.229931 0.531105 13 1 0 1.311765 1.233874 -1.157563 14 6 0 1.440270 -0.701481 -0.237862 15 1 0 1.289835 -1.249471 -1.160369 16 1 0 1.963388 -1.260829 0.527931 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085693 0.000000 3 H 1.082340 1.810648 0.000000 4 C 1.380441 2.158675 2.146282 0.000000 5 H 2.145114 3.093998 2.480869 1.089682 0.000000 6 C 2.423035 2.756859 3.404121 1.408725 2.152559 7 H 3.389427 3.831282 4.275407 2.152570 2.446252 8 C 2.814939 2.656246 3.888665 2.422929 3.389150 9 H 2.655219 2.086761 3.690049 2.756738 3.831262 10 H 3.888587 3.690934 4.955721 3.404130 4.275286 11 C 2.097438 2.331211 2.551949 2.705204 3.424211 12 H 2.361561 2.280452 2.560315 3.380687 4.128676 13 H 2.371410 2.991739 2.526767 2.754567 3.137643 14 C 2.878820 2.884639 3.655236 3.042785 3.885479 15 H 3.549588 3.758660 4.321694 3.326065 3.986109 16 H 3.546903 3.224812 4.346337 3.863100 4.808187 6 7 8 9 10 6 C 0.000000 7 H 1.089711 0.000000 8 C 1.380260 2.144981 0.000000 9 H 2.158857 3.094350 1.085774 0.000000 10 H 2.146419 2.481247 1.082247 1.810585 0.000000 11 C 3.045384 3.889376 2.881857 2.883670 3.658939 12 H 3.865566 4.811679 3.549010 3.222999 4.348464 13 H 3.331438 3.993412 3.554496 3.759261 4.327533 14 C 2.705336 3.425446 2.099651 2.330464 2.555528 15 H 2.752559 3.137094 2.372544 2.990716 2.530921 16 H 3.379242 4.127772 2.361330 2.278396 2.560610 11 12 13 14 15 11 C 0.000000 12 H 1.082990 0.000000 13 H 1.083560 1.817459 0.000000 14 C 1.382789 2.148725 2.146616 0.000000 15 H 2.146680 3.080587 2.483443 1.083486 0.000000 16 H 2.148823 2.490846 3.080430 1.083034 1.817734 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.355069 1.411156 0.508546 2 1 0 -0.053990 1.043797 1.484829 3 1 0 -0.227783 2.480089 0.396111 4 6 0 -1.249529 0.719002 -0.282959 5 1 0 -1.827840 1.244855 -1.042197 6 6 0 -1.267241 -0.689612 -0.282539 7 1 0 -1.859522 -1.201192 -1.040800 8 6 0 -0.389968 -1.403567 0.508522 9 1 0 -0.077097 -1.042836 1.483658 10 1 0 -0.288841 -2.475257 0.396665 11 6 0 1.455154 0.674965 -0.253271 12 1 0 1.998835 1.221142 0.507630 13 1 0 1.307032 1.228375 -1.172999 14 6 0 1.437895 -0.707714 -0.255179 15 1 0 1.274201 -1.254850 -1.175933 16 1 0 1.967550 -1.269505 0.504308 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4102226 3.8963791 2.4701277 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 144.2043459344 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.000074 -0.000554 0.005465 Ang= -0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112726993482 A.U. after 12 cycles NFock= 11 Conv=0.80D-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 0.005995957 0.000703359 0.000544752 2 1 -0.000338791 0.000007245 0.000282777 3 1 -0.000108810 0.000100225 0.000137156 4 6 -0.002481142 -0.003619292 -0.002367259 5 1 -0.000269136 0.000036205 0.000179115 6 6 -0.002451903 0.003669836 -0.002395362 7 1 -0.000253822 -0.000029771 0.000165010 8 6 0.006052189 -0.000676646 0.000645973 9 1 -0.000425538 -0.000041364 0.000270493 10 1 -0.000093926 -0.000092163 0.000099159 11 6 -0.003531684 0.005681314 0.001481581 12 1 0.000421244 -0.000011171 0.000007580 13 1 0.000251222 -0.000021571 -0.000258996 14 6 -0.003473903 -0.005732803 0.001515146 15 1 0.000281061 0.000008866 -0.000260286 16 1 0.000426982 0.000017729 -0.000046837 ------------------------------------------------------------------- Cartesian Forces: Max 0.006052189 RMS 0.002140164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004523570 RMS 0.000864624 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.07576 0.00173 0.00790 0.00916 0.01033 Eigenvalues --- 0.01284 0.01419 0.01522 0.01694 0.01906 Eigenvalues --- 0.02111 0.02383 0.02642 0.02860 0.03255 Eigenvalues --- 0.03407 0.04069 0.04281 0.04734 0.05444 Eigenvalues --- 0.05843 0.06226 0.06628 0.08053 0.09207 Eigenvalues --- 0.10751 0.10969 0.12145 0.21744 0.22622 Eigenvalues --- 0.24995 0.26079 0.26432 0.27070 0.27232 Eigenvalues --- 0.27316 0.27682 0.27908 0.39569 0.60283 Eigenvalues --- 0.61710 0.67916 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54269 -0.49847 0.22911 0.21280 -0.19819 D3 A6 D42 D47 R8 1 -0.18435 -0.18229 0.15628 -0.14712 -0.13362 RFO step: Lambda0=4.181224466D-04 Lambda=-1.22107809D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00543391 RMS(Int)= 0.00004640 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00002627 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05166 0.00022 0.00000 -0.00033 -0.00028 2.05138 R2 2.04533 0.00007 0.00000 -0.00068 -0.00068 2.04465 R3 2.60866 0.00398 0.00000 -0.00200 -0.00199 2.60666 R4 3.96358 -0.00252 0.00000 0.03374 0.03376 3.99734 R5 4.40535 -0.00065 0.00000 -0.00370 -0.00372 4.40163 R6 4.30943 -0.00012 0.00000 -0.02017 -0.02017 4.28926 R7 2.05920 0.00003 0.00000 0.00010 0.00010 2.05930 R8 2.66210 -0.00165 0.00000 0.00449 0.00449 2.66659 R9 2.05926 0.00003 0.00000 0.00007 0.00007 2.05932 R10 2.60831 0.00405 0.00000 -0.00172 -0.00172 2.60659 R11 2.05181 0.00025 0.00000 -0.00041 -0.00039 2.05142 R12 2.04515 0.00007 0.00000 -0.00057 -0.00057 2.04458 R13 3.96776 -0.00285 0.00000 0.03132 0.03133 3.99909 R14 4.40394 -0.00044 0.00000 0.00352 0.00350 4.40744 R15 2.04656 0.00035 0.00000 -0.00014 -0.00015 2.04640 R16 2.04763 0.00018 0.00000 -0.00033 -0.00033 2.04731 R17 2.61309 0.00452 0.00000 -0.00264 -0.00264 2.61046 R18 2.04749 0.00018 0.00000 -0.00024 -0.00024 2.04725 R19 2.04664 0.00016 0.00000 -0.00035 -0.00035 2.04629 A1 1.97683 -0.00005 0.00000 0.00157 0.00154 1.97837 A2 2.12424 -0.00024 0.00000 0.00175 0.00166 2.12590 A3 2.10811 0.00008 0.00000 0.00306 0.00304 2.11115 A4 1.77973 0.00006 0.00000 0.00358 0.00358 1.78331 A5 1.74668 -0.00031 0.00000 -0.00186 -0.00188 1.74480 A6 1.40807 -0.00079 0.00000 0.01639 0.01641 1.42448 A7 2.09603 0.00002 0.00000 0.00072 0.00071 2.09674 A8 2.10521 0.00004 0.00000 0.00232 0.00232 2.10753 A9 2.06698 -0.00005 0.00000 -0.00203 -0.00204 2.06494 A10 2.06696 -0.00007 0.00000 -0.00211 -0.00211 2.06485 A11 2.10528 0.00007 0.00000 0.00232 0.00231 2.10759 A12 2.09604 0.00000 0.00000 0.00071 0.00071 2.09675 A13 2.12471 -0.00036 0.00000 0.00081 0.00076 2.12547 A14 2.10874 0.00002 0.00000 0.00259 0.00258 2.11132 A15 1.74510 -0.00028 0.00000 -0.00135 -0.00136 1.74375 A16 1.97675 0.00002 0.00000 0.00195 0.00191 1.97865 A17 1.78159 0.00005 0.00000 0.00054 0.00054 1.78214 A18 1.57186 0.00027 0.00000 -0.00878 -0.00879 1.56308 A19 1.58185 0.00003 0.00000 -0.01044 -0.01040 1.57145 A20 1.91845 0.00000 0.00000 0.00020 0.00020 1.91866 A21 2.05279 0.00019 0.00000 -0.01006 -0.01009 2.04270 A22 1.72253 -0.00016 0.00000 -0.00006 -0.00001 1.72251 A23 1.99042 0.00010 0.00000 0.00300 0.00289 1.99331 A24 2.10775 -0.00024 0.00000 0.00235 0.00232 2.11006 A25 2.10344 0.00003 0.00000 0.00265 0.00259 2.10604 A26 1.91958 0.00000 0.00000 -0.00196 -0.00196 1.91762 A27 1.58101 0.00004 0.00000 -0.00896 -0.00893 1.57208 A28 1.56956 0.00017 0.00000 -0.00605 -0.00604 1.56352 A29 1.72225 -0.00019 0.00000 -0.00154 -0.00151 1.72074 A30 2.05244 0.00021 0.00000 -0.00941 -0.00942 2.04302 A31 1.28710 0.00016 0.00000 -0.00516 -0.00515 1.28195 A32 2.10365 0.00002 0.00000 0.00249 0.00243 2.10608 A33 2.10785 -0.00015 0.00000 0.00254 0.00251 2.11036 A34 1.99093 0.00005 0.00000 0.00211 0.00204 1.99296 D1 -1.38980 -0.00025 0.00000 0.00444 0.00445 -1.38534 D2 2.15318 0.00027 0.00000 -0.01273 -0.01271 2.14047 D3 2.72617 -0.00060 0.00000 0.01547 0.01547 2.74164 D4 -0.60336 -0.00056 0.00000 0.02152 0.02152 -0.58184 D5 0.01560 -0.00001 0.00000 -0.00261 -0.00261 0.01299 D6 2.96925 0.00004 0.00000 0.00344 0.00344 2.97269 D7 -1.91395 0.00011 0.00000 -0.00698 -0.00697 -1.92092 D8 1.03971 0.00015 0.00000 -0.00094 -0.00092 1.03879 D9 1.05283 0.00006 0.00000 -0.00145 -0.00143 1.05140 D10 -0.93763 -0.00004 0.00000 -0.00428 -0.00429 -0.94192 D11 -3.08382 -0.00009 0.00000 -0.00264 -0.00264 -3.08646 D12 -3.05417 0.00005 0.00000 0.00246 0.00245 -3.05171 D13 1.23856 -0.00006 0.00000 -0.00037 -0.00041 1.23815 D14 -0.90763 -0.00010 0.00000 0.00127 0.00124 -0.90639 D15 2.15799 0.00001 0.00000 -0.00291 -0.00286 2.15513 D16 -2.95791 -0.00004 0.00000 -0.00360 -0.00359 -2.96151 D17 -0.00082 0.00002 0.00000 0.00213 0.00213 0.00131 D18 -0.00119 0.00001 0.00000 0.00263 0.00263 0.00144 D19 2.95591 0.00007 0.00000 0.00835 0.00835 2.96426 D20 0.60123 0.00076 0.00000 -0.01939 -0.01939 0.58184 D21 -2.96858 -0.00013 0.00000 -0.00396 -0.00396 -2.97254 D22 -1.03758 -0.00026 0.00000 -0.00317 -0.00318 -1.04076 D23 -2.72792 0.00081 0.00000 -0.01386 -0.01386 -2.74178 D24 -0.01455 -0.00008 0.00000 0.00157 0.00157 -0.01298 D25 1.91645 -0.00021 0.00000 0.00236 0.00235 1.91880 D26 0.91039 0.00013 0.00000 -0.00139 -0.00138 0.90901 D27 -1.23594 0.00009 0.00000 0.00032 0.00033 -1.23561 D28 3.05631 0.00004 0.00000 -0.00170 -0.00170 3.05461 D29 3.08734 0.00006 0.00000 0.00110 0.00110 3.08844 D30 0.94101 0.00002 0.00000 0.00281 0.00281 0.94382 D31 -1.04993 -0.00003 0.00000 0.00080 0.00078 -1.04915 D32 -0.00185 -0.00003 0.00000 0.00047 0.00048 -0.00137 D33 -0.45953 -0.00008 0.00000 0.00135 0.00138 -0.45814 D34 1.79803 0.00004 0.00000 -0.01098 -0.01096 1.78707 D35 -1.78934 -0.00017 0.00000 0.00821 0.00824 -1.78110 D36 0.45623 0.00006 0.00000 0.00042 0.00038 0.45660 D37 -0.00145 0.00000 0.00000 0.00130 0.00128 -0.00016 D38 2.25611 0.00013 0.00000 -0.01103 -0.01106 2.24505 D39 -1.33126 -0.00008 0.00000 0.00816 0.00814 -1.32312 D40 1.78773 0.00019 0.00000 -0.00934 -0.00936 1.77837 D41 1.33005 0.00013 0.00000 -0.00846 -0.00845 1.32160 D42 -2.69557 0.00026 0.00000 -0.02079 -0.02080 -2.71638 D43 0.00024 0.00005 0.00000 -0.00160 -0.00160 -0.00136 D44 -1.80191 -0.00007 0.00000 0.01221 0.01220 -1.78971 D45 -2.25959 -0.00013 0.00000 0.01309 0.01311 -2.24648 D46 -0.00203 0.00000 0.00000 0.00076 0.00076 -0.00127 D47 2.69379 -0.00021 0.00000 0.01995 0.01996 2.71375 Item Value Threshold Converged? Maximum Force 0.004524 0.000450 NO RMS Force 0.000865 0.000300 NO Maximum Displacement 0.020994 0.001800 NO RMS Displacement 0.005434 0.001200 NO Predicted change in Energy= 1.490636D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377478 1.413835 0.504789 2 1 0 -0.071409 1.041486 1.477459 3 1 0 -0.256150 2.483626 0.397489 4 6 0 -1.255224 0.715189 -0.297809 5 1 0 -1.830931 1.236495 -1.062221 6 6 0 -1.265643 -0.695873 -0.298180 7 1 0 -1.847916 -1.208139 -1.063746 8 6 0 -0.399424 -1.407879 0.505134 9 1 0 -0.089404 -1.040265 1.478377 10 1 0 -0.293593 -2.479233 0.397421 11 6 0 1.461886 0.679479 -0.238152 12 1 0 1.984196 1.230840 0.533786 13 1 0 1.313072 1.234116 -1.156826 14 6 0 1.451379 -0.701874 -0.239521 15 1 0 1.293004 -1.252385 -1.159044 16 1 0 1.966156 -1.262893 0.530433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085545 0.000000 3 H 1.081982 1.811141 0.000000 4 C 1.379386 2.158579 2.146847 0.000000 5 H 2.144643 3.095790 2.483147 1.089736 0.000000 6 C 2.425792 2.756357 3.407674 1.411101 2.153452 7 H 3.390758 3.830732 4.277622 2.153401 2.444694 8 C 2.821800 2.655635 3.895629 2.425805 3.390948 9 H 2.655836 2.081828 3.689706 2.756010 3.830299 10 H 3.895452 3.689351 4.963000 3.407699 4.277920 11 C 2.115301 2.329241 2.571115 2.717999 3.439767 12 H 2.368931 2.269777 2.570448 3.383975 4.135512 13 H 2.377230 2.982172 2.537643 2.757415 3.145427 14 C 2.893949 2.882049 3.669993 3.055678 3.899701 15 H 3.559154 3.751615 4.333642 3.332648 3.995356 16 H 3.557830 3.218492 4.358064 3.869894 4.816778 6 7 8 9 10 6 C 0.000000 7 H 1.089747 0.000000 8 C 1.379348 2.144623 0.000000 9 H 2.158309 3.095632 1.085567 0.000000 10 H 2.146885 2.483266 1.081943 1.811295 0.000000 11 C 3.055259 3.898653 2.893789 2.882792 3.669213 12 H 3.868572 4.815165 3.556024 3.217140 4.355635 13 H 3.333452 3.995638 3.560181 3.752871 4.334284 14 C 2.717662 3.438168 2.116229 2.332315 2.570919 15 H 2.756350 3.142678 2.378651 2.985304 2.538706 16 H 3.384174 4.134193 2.370154 2.274531 2.569754 11 12 13 14 15 11 C 0.000000 12 H 1.082910 0.000000 13 H 1.083388 1.818952 0.000000 14 C 1.381394 2.148786 2.146773 0.000000 15 H 2.146779 3.083800 2.486583 1.083359 0.000000 16 H 2.148912 2.493801 3.083572 1.082850 1.818674 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380759 1.410796 0.508691 2 1 0 -0.061481 1.041192 1.478157 3 1 0 -0.269371 2.481526 0.399986 4 6 0 -1.261069 0.704774 -0.284589 5 1 0 -1.849010 1.221157 -1.043008 6 6 0 -1.259875 -0.706326 -0.284664 7 1 0 -1.845885 -1.223535 -1.044029 8 6 0 -0.379471 -1.411003 0.509642 9 1 0 -0.062328 -1.040636 1.479540 10 1 0 -0.265956 -2.481473 0.400971 11 6 0 1.456718 0.691441 -0.253348 12 1 0 1.982515 1.247251 0.513011 13 1 0 1.293745 1.244633 -1.170490 14 6 0 1.457569 -0.689952 -0.254423 15 1 0 1.294125 -1.241949 -1.172166 16 1 0 1.984970 -1.246547 0.510179 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986255 3.8646783 2.4540997 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 144.0383231653 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000174 0.000856 -0.006253 Ang= 0.72 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860395837 A.U. after 14 cycles NFock= 13 Conv=0.28D-08 -V/T= 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000361477 0.000094580 0.000228788 2 1 -0.000094966 0.000001770 0.000054438 3 1 0.000058133 -0.000038696 -0.000034677 4 6 0.000028013 0.000410104 -0.000025412 5 1 0.000016283 0.000011375 -0.000016101 6 6 -0.000012838 -0.000408322 -0.000032123 7 1 -0.000006833 -0.000013393 0.000001970 8 6 -0.000293976 -0.000090715 0.000176949 9 1 0.000003955 -0.000007404 -0.000008573 10 1 0.000044435 0.000025654 -0.000016889 11 6 0.000458537 -0.000153789 -0.000215239 12 1 -0.000017319 -0.000004397 -0.000045051 13 1 -0.000056249 -0.000007849 0.000046203 14 6 0.000381083 0.000166858 -0.000164260 15 1 -0.000061747 0.000009251 0.000038551 16 1 -0.000085034 0.000004973 0.000011426 ------------------------------------------------------------------- Cartesian Forces: Max 0.000458537 RMS 0.000156673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000384109 RMS 0.000059585 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 --- -0.08245 0.00174 0.00814 0.00935 0.01037 Eigenvalues --- 0.01302 0.01452 0.01538 0.01718 0.01886 Eigenvalues --- 0.02113 0.02427 0.02643 0.02902 0.03353 Eigenvalues --- 0.03452 0.04105 0.04280 0.04724 0.05451 Eigenvalues --- 0.05848 0.06221 0.06630 0.08054 0.09180 Eigenvalues --- 0.10751 0.10969 0.12147 0.21761 0.22634 Eigenvalues --- 0.25000 0.26079 0.26432 0.27071 0.27232 Eigenvalues --- 0.27312 0.27682 0.27908 0.39537 0.60286 Eigenvalues --- 0.61704 0.67796 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54295 -0.50260 0.22446 0.21026 -0.19524 A6 D3 D42 D47 R8 1 -0.18491 -0.18267 0.15568 -0.14561 -0.14267 RFO step: Lambda0=2.117512164D-06 Lambda=-2.35852014D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114045 RMS(Int)= 0.00000116 Iteration 2 RMS(Cart)= 0.00000099 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05138 -0.00002 0.00000 0.00003 0.00003 2.05141 R2 2.04465 -0.00003 0.00000 -0.00012 -0.00012 2.04453 R3 2.60666 -0.00001 0.00000 0.00074 0.00074 2.60740 R4 3.99734 0.00025 0.00000 -0.00150 -0.00150 3.99584 R5 4.40163 0.00012 0.00000 0.00495 0.00495 4.40658 R6 4.28926 0.00007 0.00000 0.00687 0.00687 4.29613 R7 2.05930 0.00001 0.00000 -0.00014 -0.00014 2.05916 R8 2.66659 0.00038 0.00000 0.00013 0.00013 2.66673 R9 2.05932 0.00001 0.00000 -0.00016 -0.00016 2.05916 R10 2.60659 0.00000 0.00000 0.00077 0.00077 2.60736 R11 2.05142 -0.00002 0.00000 0.00000 0.00000 2.05142 R12 2.04458 -0.00002 0.00000 -0.00007 -0.00007 2.04451 R13 3.99909 0.00024 0.00000 -0.00260 -0.00260 3.99649 R14 4.40744 0.00005 0.00000 0.00036 0.00036 4.40779 R15 2.04640 -0.00007 0.00000 -0.00019 -0.00019 2.04621 R16 2.04731 -0.00004 0.00000 -0.00011 -0.00011 2.04720 R17 2.61046 -0.00007 0.00000 0.00073 0.00073 2.61119 R18 2.04725 -0.00003 0.00000 -0.00006 -0.00006 2.04719 R19 2.04629 -0.00003 0.00000 -0.00011 -0.00011 2.04618 A1 1.97837 0.00001 0.00000 0.00028 0.00028 1.97865 A2 2.12590 0.00002 0.00000 -0.00060 -0.00060 2.12530 A3 2.11115 -0.00001 0.00000 0.00008 0.00008 2.11123 A4 1.78331 -0.00004 0.00000 -0.00210 -0.00210 1.78121 A5 1.74480 0.00003 0.00000 -0.00053 -0.00053 1.74427 A6 1.42448 0.00004 0.00000 -0.00370 -0.00370 1.42078 A7 2.09674 0.00001 0.00000 0.00016 0.00016 2.09690 A8 2.10753 -0.00003 0.00000 -0.00071 -0.00071 2.10682 A9 2.06494 0.00003 0.00000 0.00047 0.00047 2.06541 A10 2.06485 0.00004 0.00000 0.00057 0.00057 2.06542 A11 2.10759 -0.00005 0.00000 -0.00082 -0.00082 2.10677 A12 2.09675 0.00002 0.00000 0.00019 0.00019 2.09694 A13 2.12547 0.00002 0.00000 -0.00028 -0.00028 2.12519 A14 2.11132 -0.00001 0.00000 -0.00005 -0.00005 2.11127 A15 1.74375 0.00003 0.00000 0.00030 0.00030 1.74404 A16 1.97865 0.00001 0.00000 -0.00002 -0.00002 1.97863 A17 1.78214 -0.00003 0.00000 -0.00081 -0.00081 1.78133 A18 1.56308 -0.00003 0.00000 0.00020 0.00020 1.56327 A19 1.57145 -0.00001 0.00000 0.00063 0.00063 1.57208 A20 1.91866 0.00000 0.00000 -0.00068 -0.00068 1.91798 A21 2.04270 -0.00003 0.00000 0.00040 0.00040 2.04310 A22 1.72251 0.00000 0.00000 -0.00124 -0.00124 1.72128 A23 1.99331 0.00000 0.00000 0.00018 0.00017 1.99349 A24 2.11006 0.00000 0.00000 0.00004 0.00005 2.11011 A25 2.10604 0.00002 0.00000 -0.00024 -0.00024 2.10579 A26 1.91762 0.00002 0.00000 0.00019 0.00019 1.91780 A27 1.57208 -0.00002 0.00000 -0.00007 -0.00007 1.57201 A28 1.56352 -0.00004 0.00000 0.00002 0.00002 1.56353 A29 1.72074 0.00002 0.00000 0.00009 0.00009 1.72082 A30 2.04302 -0.00004 0.00000 -0.00002 -0.00002 2.04301 A31 1.28195 -0.00003 0.00000 0.00006 0.00006 1.28201 A32 2.10608 0.00001 0.00000 -0.00030 -0.00030 2.10578 A33 2.11036 0.00000 0.00000 -0.00015 -0.00015 2.11021 A34 1.99296 0.00000 0.00000 0.00043 0.00043 1.99339 D1 -1.38534 0.00004 0.00000 0.00098 0.00098 -1.38437 D2 2.14047 -0.00002 0.00000 0.00159 0.00159 2.14206 D3 2.74164 0.00004 0.00000 -0.00133 -0.00133 2.74030 D4 -0.58184 0.00003 0.00000 -0.00173 -0.00173 -0.58358 D5 0.01299 -0.00003 0.00000 -0.00070 -0.00070 0.01229 D6 2.97269 -0.00003 0.00000 -0.00110 -0.00110 2.97159 D7 -1.92092 0.00000 0.00000 0.00224 0.00224 -1.91868 D8 1.03879 0.00000 0.00000 0.00183 0.00183 1.04062 D9 1.05140 -0.00001 0.00000 -0.00110 -0.00110 1.05030 D10 -0.94192 0.00000 0.00000 -0.00127 -0.00127 -0.94319 D11 -3.08646 -0.00001 0.00000 -0.00112 -0.00112 -3.08758 D12 -3.05171 -0.00002 0.00000 -0.00198 -0.00198 -3.05369 D13 1.23815 -0.00002 0.00000 -0.00215 -0.00215 1.23600 D14 -0.90639 -0.00003 0.00000 -0.00200 -0.00200 -0.90839 D15 2.15513 -0.00001 0.00000 -0.00174 -0.00174 2.15339 D16 -2.96151 0.00000 0.00000 -0.00102 -0.00102 -2.96253 D17 0.00131 -0.00001 0.00000 -0.00135 -0.00135 -0.00004 D18 0.00144 -0.00001 0.00000 -0.00144 -0.00144 0.00000 D19 2.96426 -0.00002 0.00000 -0.00177 -0.00177 2.96248 D20 0.58184 -0.00005 0.00000 0.00200 0.00200 0.58384 D21 -2.97254 0.00004 0.00000 0.00097 0.00097 -2.97157 D22 -1.04076 0.00003 0.00000 0.00017 0.00017 -1.04060 D23 -2.74178 -0.00005 0.00000 0.00170 0.00170 -2.74008 D24 -0.01298 0.00003 0.00000 0.00067 0.00067 -0.01231 D25 1.91880 0.00002 0.00000 -0.00014 -0.00014 1.91867 D26 0.90901 0.00003 0.00000 0.00019 0.00019 0.90920 D27 -1.23561 0.00002 0.00000 0.00050 0.00050 -1.23511 D28 3.05461 0.00001 0.00000 0.00008 0.00008 3.05468 D29 3.08844 0.00002 0.00000 -0.00004 -0.00004 3.08839 D30 0.94382 0.00001 0.00000 0.00027 0.00027 0.94409 D31 -1.04915 0.00001 0.00000 -0.00016 -0.00016 -1.04931 D32 -0.00137 0.00000 0.00000 0.00090 0.00090 -0.00047 D33 -0.45814 0.00002 0.00000 0.00094 0.00094 -0.45720 D34 1.78707 0.00000 0.00000 0.00079 0.00079 1.78786 D35 -1.78110 0.00004 0.00000 0.00083 0.00083 -1.78027 D36 0.45660 -0.00002 0.00000 -0.00003 -0.00003 0.45658 D37 -0.00016 0.00000 0.00000 0.00001 0.00001 -0.00015 D38 2.24505 -0.00002 0.00000 -0.00014 -0.00014 2.24491 D39 -1.32312 0.00001 0.00000 -0.00010 -0.00010 -1.32322 D40 1.77837 -0.00003 0.00000 0.00070 0.00070 1.77907 D41 1.32160 -0.00002 0.00000 0.00074 0.00074 1.32234 D42 -2.71638 -0.00004 0.00000 0.00059 0.00059 -2.71578 D43 -0.00136 0.00000 0.00000 0.00063 0.00063 -0.00073 D44 -1.78971 0.00001 0.00000 0.00069 0.00069 -1.78902 D45 -2.24648 0.00002 0.00000 0.00073 0.00073 -2.24575 D46 -0.00127 0.00000 0.00000 0.00058 0.00058 -0.00069 D47 2.71375 0.00004 0.00000 0.00061 0.00061 2.71437 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.004590 0.001800 NO RMS Displacement 0.001141 0.001200 YES Predicted change in Energy=-1.204954D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377035 1.413021 0.505712 2 1 0 -0.073838 1.040273 1.479145 3 1 0 -0.253902 2.482532 0.398335 4 6 0 -1.254826 0.715225 -0.298247 5 1 0 -1.829101 1.237058 -1.063270 6 6 0 -1.265697 -0.695903 -0.298497 7 1 0 -1.847944 -1.208558 -1.063702 8 6 0 -0.398718 -1.407361 0.505187 9 1 0 -0.090047 -1.039649 1.478822 10 1 0 -0.292002 -2.478591 0.397480 11 6 0 1.461293 0.679866 -0.238719 12 1 0 1.984218 1.231518 0.532450 13 1 0 1.311744 1.233862 -1.157592 14 6 0 1.450701 -0.701873 -0.239484 15 1 0 1.292051 -1.252476 -1.158866 16 1 0 1.965624 -1.262418 0.530635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085560 0.000000 3 H 1.081917 1.811266 0.000000 4 C 1.379777 2.158590 2.147195 0.000000 5 H 2.145032 3.095730 2.483695 1.089661 0.000000 6 C 2.425703 2.755875 3.407602 1.411170 2.153751 7 H 3.391063 3.830243 4.278161 2.153753 2.445689 8 C 2.820465 2.654252 3.894053 2.425654 3.391018 9 H 2.654222 2.079986 3.687826 2.755770 3.830135 10 H 3.894045 3.687817 4.961269 3.407569 4.278143 11 C 2.114508 2.331862 2.568529 2.717002 3.437592 12 H 2.368370 2.273412 2.567529 3.383492 4.133734 13 H 2.377109 2.984911 2.536007 2.755855 3.142262 14 C 2.892873 2.883224 3.667822 3.054750 3.898100 15 H 3.558306 3.752526 4.331874 3.331530 3.993559 16 H 3.556212 3.218923 4.355279 3.869033 4.815377 6 7 8 9 10 6 C 0.000000 7 H 1.089662 0.000000 8 C 1.379758 2.145038 0.000000 9 H 2.158513 3.095668 1.085566 0.000000 10 H 2.147194 2.483745 1.081907 1.811253 0.000000 11 C 3.054962 3.898434 2.893018 2.883285 3.668057 12 H 3.868769 4.815302 3.555673 3.218135 4.354802 13 H 3.332452 3.994728 3.559012 3.752938 4.332730 14 C 2.717045 3.437604 2.114852 2.332503 2.568942 15 H 2.755373 3.141743 2.377343 2.985445 2.536689 16 H 3.383761 4.133777 2.368918 2.274746 2.567817 11 12 13 14 15 11 C 0.000000 12 H 1.082808 0.000000 13 H 1.083330 1.818920 0.000000 14 C 1.381780 2.149075 2.146929 0.000000 15 H 2.146918 3.083808 2.486416 1.083326 0.000000 16 H 2.149121 2.494006 3.083680 1.082792 1.818849 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.378150 1.410576 0.509598 2 1 0 -0.062301 1.040095 1.479868 3 1 0 -0.263308 2.480861 0.400762 4 6 0 -1.259613 0.706734 -0.285019 5 1 0 -1.845337 1.224534 -1.044079 6 6 0 -1.261043 -0.704435 -0.284921 7 1 0 -1.847818 -1.221154 -1.043909 8 6 0 -0.380964 -1.409887 0.509768 9 1 0 -0.064594 -1.039890 1.480059 10 1 0 -0.268214 -2.480405 0.401128 11 6 0 1.457156 0.689560 -0.253900 12 1 0 1.984415 1.244879 0.511665 13 1 0 1.294300 1.242326 -1.171250 14 6 0 1.455803 -0.692220 -0.254325 15 1 0 1.291234 -1.244088 -1.171906 16 1 0 1.982492 -1.249125 0.510458 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3993110 3.8662220 2.4556435 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 144.0484070738 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000016 -0.000032 0.000758 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860317509 A.U. after 13 cycles NFock= 12 Conv=0.26D-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 -0.000054358 -0.000017405 -0.000024334 2 1 -0.000045294 0.000009760 0.000024175 3 1 -0.000017403 0.000002687 0.000001558 4 6 0.000033535 0.000005011 0.000028553 5 1 -0.000005012 0.000003523 0.000007076 6 6 0.000037830 0.000006602 0.000015375 7 1 -0.000002933 -0.000003428 0.000005866 8 6 -0.000051784 0.000012318 -0.000003021 9 1 -0.000016177 -0.000008547 0.000008181 10 1 -0.000008219 -0.000001864 -0.000004087 11 6 0.000021766 -0.000084415 -0.000005922 12 1 0.000049880 -0.000004559 -0.000031578 13 1 0.000010452 -0.000003647 0.000003072 14 6 0.000010387 0.000076459 -0.000011882 15 1 0.000022606 0.000003587 -0.000001970 16 1 0.000014722 0.000003916 -0.000011062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084415 RMS 0.000025938 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069796 RMS 0.000013106 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 --- -0.08019 0.00145 0.00794 0.00891 0.01037 Eigenvalues --- 0.01315 0.01409 0.01554 0.01671 0.01882 Eigenvalues --- 0.02112 0.02439 0.02640 0.02882 0.03352 Eigenvalues --- 0.03458 0.04131 0.04285 0.04682 0.05448 Eigenvalues --- 0.05849 0.06196 0.06600 0.08044 0.09117 Eigenvalues --- 0.10745 0.10969 0.12145 0.21758 0.22632 Eigenvalues --- 0.24999 0.26079 0.26434 0.27071 0.27231 Eigenvalues --- 0.27313 0.27682 0.27909 0.39662 0.60286 Eigenvalues --- 0.61705 0.67977 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.54015 -0.50457 0.22052 0.20637 -0.19472 D3 A6 D42 D47 R8 1 -0.18178 -0.17746 0.16024 -0.15271 -0.14299 RFO step: Lambda0=2.739779635D-08 Lambda=-2.14136767D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00047502 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60740 -0.00005 0.00000 0.00000 0.00000 2.60740 R4 3.99584 0.00004 0.00000 0.00051 0.00051 3.99635 R5 4.40658 0.00002 0.00000 0.00096 0.00096 4.40754 R6 4.29613 0.00003 0.00000 0.00243 0.00243 4.29855 R7 2.05916 0.00000 0.00000 0.00001 0.00001 2.05917 R8 2.66673 -0.00002 0.00000 -0.00014 -0.00014 2.66659 R9 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R10 2.60736 -0.00004 0.00000 0.00006 0.00006 2.60742 R11 2.05142 -0.00001 0.00000 -0.00002 -0.00002 2.05140 R12 2.04451 0.00000 0.00000 0.00002 0.00002 2.04453 R13 3.99649 0.00003 0.00000 -0.00026 -0.00026 3.99623 R14 4.40779 0.00002 0.00000 0.00028 0.00028 4.40807 R15 2.04621 -0.00001 0.00000 -0.00003 -0.00003 2.04618 R16 2.04720 -0.00001 0.00000 0.00000 0.00000 2.04719 R17 2.61119 -0.00007 0.00000 -0.00001 -0.00001 2.61118 R18 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 A1 1.97865 0.00000 0.00000 -0.00004 -0.00004 1.97861 A2 2.12530 0.00000 0.00000 -0.00004 -0.00004 2.12526 A3 2.11123 -0.00001 0.00000 -0.00004 -0.00004 2.11119 A4 1.78121 0.00001 0.00000 0.00031 0.00031 1.78152 A5 1.74427 0.00001 0.00000 -0.00025 -0.00025 1.74402 A6 1.42078 0.00001 0.00000 -0.00054 -0.00054 1.42025 A7 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A8 2.10682 0.00000 0.00000 0.00000 0.00000 2.10682 A9 2.06541 0.00000 0.00000 0.00005 0.00005 2.06546 A10 2.06542 0.00000 0.00000 0.00002 0.00002 2.06544 A11 2.10677 0.00001 0.00000 0.00008 0.00008 2.10686 A12 2.09694 -0.00001 0.00000 -0.00009 -0.00009 2.09685 A13 2.12519 0.00000 0.00000 0.00001 0.00001 2.12520 A14 2.11127 0.00000 0.00000 -0.00012 -0.00012 2.11115 A15 1.74404 0.00000 0.00000 0.00008 0.00008 1.74413 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97863 A17 1.78133 0.00000 0.00000 -0.00004 -0.00004 1.78129 A18 1.56327 0.00001 0.00000 0.00037 0.00037 1.56364 A19 1.57208 0.00000 0.00000 -0.00002 -0.00002 1.57207 A20 1.91798 0.00000 0.00000 -0.00006 -0.00006 1.91792 A21 2.04310 0.00000 0.00000 -0.00003 -0.00003 2.04307 A22 1.72128 0.00000 0.00000 -0.00032 -0.00032 1.72096 A23 1.99349 0.00000 0.00000 -0.00013 -0.00013 1.99336 A24 2.11011 0.00000 0.00000 0.00008 0.00008 2.11019 A25 2.10579 0.00000 0.00000 -0.00008 -0.00008 2.10571 A26 1.91780 0.00000 0.00000 0.00006 0.00006 1.91787 A27 1.57201 0.00001 0.00000 -0.00012 -0.00012 1.57189 A28 1.56353 0.00001 0.00000 0.00055 0.00055 1.56408 A29 1.72082 0.00000 0.00000 0.00041 0.00041 1.72123 A30 2.04301 0.00000 0.00000 -0.00023 -0.00023 2.04277 A31 1.28201 0.00001 0.00000 0.00026 0.00026 1.28227 A32 2.10578 -0.00001 0.00000 -0.00005 -0.00005 2.10573 A33 2.11021 0.00000 0.00000 -0.00008 -0.00008 2.11012 A34 1.99339 0.00000 0.00000 -0.00006 -0.00006 1.99333 D1 -1.38437 -0.00001 0.00000 -0.00035 -0.00035 -1.38472 D2 2.14206 0.00000 0.00000 -0.00002 -0.00002 2.14204 D3 2.74030 0.00000 0.00000 -0.00030 -0.00030 2.74000 D4 -0.58358 0.00000 0.00000 -0.00024 -0.00024 -0.58382 D5 0.01229 0.00000 0.00000 0.00006 0.00006 0.01235 D6 2.97159 0.00001 0.00000 0.00012 0.00012 2.97171 D7 -1.91868 -0.00001 0.00000 -0.00013 -0.00013 -1.91881 D8 1.04062 -0.00001 0.00000 -0.00008 -0.00008 1.04055 D9 1.05030 0.00000 0.00000 -0.00097 -0.00097 1.04933 D10 -0.94319 0.00000 0.00000 -0.00084 -0.00084 -0.94403 D11 -3.08758 0.00001 0.00000 -0.00073 -0.00073 -3.08831 D12 -3.05369 0.00000 0.00000 -0.00099 -0.00099 -3.05468 D13 1.23600 0.00000 0.00000 -0.00086 -0.00086 1.23514 D14 -0.90839 0.00000 0.00000 -0.00076 -0.00076 -0.90914 D15 2.15339 0.00000 0.00000 -0.00078 -0.00078 2.15261 D16 -2.96253 0.00000 0.00000 0.00019 0.00019 -2.96233 D17 -0.00004 0.00000 0.00000 0.00026 0.00026 0.00022 D18 0.00000 0.00000 0.00000 0.00024 0.00024 0.00024 D19 2.96248 0.00001 0.00000 0.00031 0.00031 2.96279 D20 0.58384 0.00000 0.00000 0.00023 0.00023 0.58407 D21 -2.97157 -0.00001 0.00000 -0.00011 -0.00011 -2.97168 D22 -1.04060 0.00000 0.00000 -0.00016 -0.00016 -1.04075 D23 -2.74008 0.00000 0.00000 0.00031 0.00031 -2.73977 D24 -0.01231 0.00000 0.00000 -0.00003 -0.00003 -0.01234 D25 1.91867 0.00001 0.00000 -0.00008 -0.00008 1.91859 D26 0.90920 -0.00001 0.00000 -0.00076 -0.00076 0.90844 D27 -1.23511 0.00000 0.00000 -0.00066 -0.00066 -1.23577 D28 3.05468 0.00000 0.00000 -0.00060 -0.00060 3.05408 D29 3.08839 -0.00001 0.00000 -0.00088 -0.00088 3.08752 D30 0.94409 0.00000 0.00000 -0.00078 -0.00078 0.94330 D31 -1.04931 0.00000 0.00000 -0.00072 -0.00072 -1.05003 D32 -0.00047 0.00000 0.00000 0.00090 0.00090 0.00043 D33 -0.45720 0.00000 0.00000 0.00075 0.00075 -0.45645 D34 1.78786 0.00001 0.00000 0.00077 0.00077 1.78863 D35 -1.78027 -0.00001 0.00000 0.00021 0.00021 -1.78006 D36 0.45658 0.00000 0.00000 0.00063 0.00063 0.45721 D37 -0.00015 0.00000 0.00000 0.00048 0.00048 0.00033 D38 2.24491 0.00000 0.00000 0.00050 0.00050 2.24541 D39 -1.32322 -0.00001 0.00000 -0.00006 -0.00006 -1.32328 D40 1.77907 0.00001 0.00000 0.00137 0.00137 1.78044 D41 1.32234 0.00001 0.00000 0.00121 0.00121 1.32356 D42 -2.71578 0.00002 0.00000 0.00123 0.00123 -2.71455 D43 -0.00073 0.00000 0.00000 0.00067 0.00067 -0.00006 D44 -1.78902 0.00000 0.00000 0.00100 0.00100 -1.78801 D45 -2.24575 0.00000 0.00000 0.00085 0.00085 -2.24490 D46 -0.00069 0.00000 0.00000 0.00087 0.00087 0.00018 D47 2.71437 -0.00001 0.00000 0.00031 0.00031 2.71468 Item Value Threshold Converged? Maximum Force 0.000070 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002059 0.001800 NO RMS Displacement 0.000475 0.001200 YES Predicted change in Energy=-9.336964D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377097 1.413065 0.505976 2 1 0 -0.074031 1.040203 1.479394 3 1 0 -0.254182 2.482629 0.398881 4 6 0 -1.254845 0.715366 -0.298112 5 1 0 -1.829222 1.237364 -1.062955 6 6 0 -1.265577 -0.695691 -0.298684 7 1 0 -1.847649 -1.208249 -1.064095 8 6 0 -0.398737 -1.407361 0.505012 9 1 0 -0.090460 -1.040029 1.478904 10 1 0 -0.292124 -2.478582 0.396995 11 6 0 1.461252 0.679747 -0.239015 12 1 0 1.984786 1.231900 0.531361 13 1 0 1.311141 1.233199 -1.158121 14 6 0 1.450795 -0.701990 -0.239093 15 1 0 1.292493 -1.253020 -1.158282 16 1 0 1.965979 -1.262027 0.531222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085549 0.000000 3 H 1.081917 1.811230 0.000000 4 C 1.379776 2.158557 2.147171 0.000000 5 H 2.145013 3.095659 2.483626 1.089668 0.000000 6 C 2.425639 2.755843 3.407526 1.411098 2.153719 7 H 3.391008 3.830221 4.278085 2.153704 2.445683 8 C 2.820509 2.654321 3.894121 2.425675 3.391074 9 H 2.654509 2.080296 3.688139 2.755901 3.830255 10 H 3.894100 3.687953 4.961357 3.407538 4.278129 11 C 2.114779 2.332370 2.569048 2.716973 3.437591 12 H 2.368957 2.274696 2.568045 3.383791 4.133827 13 H 2.377334 2.985370 2.536842 2.755368 3.141808 14 C 2.893056 2.883319 3.668209 3.054975 3.898507 15 H 3.558833 3.752811 4.332671 3.332172 3.994522 16 H 3.556228 3.218840 4.355350 3.869314 4.815798 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379788 2.145015 0.000000 9 H 2.158538 3.095619 1.085556 0.000000 10 H 2.147157 2.483584 1.081919 1.811251 0.000000 11 C 3.054666 3.897962 2.892949 2.883866 3.667953 12 H 3.869036 4.815326 3.556342 3.219650 4.355462 13 H 3.331475 3.993428 3.558406 3.753126 4.331994 14 C 2.717034 3.437537 2.114713 2.332649 2.568785 15 H 2.755585 3.141873 2.377105 2.985410 2.536119 16 H 3.384145 4.134210 2.369323 2.275155 2.568473 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083328 1.818831 0.000000 14 C 1.381777 2.149110 2.146876 0.000000 15 H 2.146886 3.083664 2.486290 1.083329 0.000000 16 H 2.149069 2.493997 3.083641 1.082793 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380720 1.409964 0.509752 2 1 0 -0.064363 1.039987 1.480038 3 1 0 -0.267982 2.480495 0.401134 4 6 0 -1.260882 0.704612 -0.284965 5 1 0 -1.847608 1.221491 -1.043888 6 6 0 -1.259683 -0.706485 -0.285102 7 1 0 -1.845357 -1.224191 -1.044275 8 6 0 -0.378509 -1.410544 0.509662 9 1 0 -0.063199 -1.040309 1.480197 10 1 0 -0.263972 -2.480860 0.400783 11 6 0 1.455888 0.691981 -0.254228 12 1 0 1.982748 1.248786 0.510512 13 1 0 1.291513 1.243852 -1.171843 14 6 0 1.457120 -0.689795 -0.253879 15 1 0 1.293897 -1.242436 -1.171238 16 1 0 1.985038 -1.245210 0.511142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992191 3.8660987 2.4555999 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 144.0471125843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000017 -0.000873 Ang= 0.10 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895192. 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) = 0.112860208434 A.U. after 12 cycles NFock= 11 Conv=0.40D-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 -0.000033899 -0.000013570 -0.000010630 2 1 -0.000020699 0.000004206 0.000015531 3 1 -0.000000613 -0.000002277 -0.000005719 4 6 0.000029823 0.000036798 0.000017675 5 1 -0.000002069 0.000001910 0.000002491 6 6 0.000027039 -0.000042531 0.000017758 7 1 -0.000004098 -0.000002408 0.000004302 8 6 -0.000034162 0.000012856 -0.000013280 9 1 -0.000006875 -0.000001170 0.000004423 10 1 -0.000002070 0.000000506 -0.000000928 11 6 0.000007572 -0.000044601 -0.000008143 12 1 0.000016724 -0.000003571 -0.000009247 13 1 0.000008588 0.000002273 0.000000892 14 6 0.000003025 0.000052944 -0.000010529 15 1 0.000009574 -0.000000253 -0.000001286 16 1 0.000002139 -0.000001111 -0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052944 RMS 0.000017574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041350 RMS 0.000007919 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.08158 0.00249 0.00750 0.00898 0.01036 Eigenvalues --- 0.01315 0.01369 0.01565 0.01656 0.01861 Eigenvalues --- 0.02112 0.02443 0.02640 0.02883 0.03364 Eigenvalues --- 0.03459 0.04141 0.04287 0.04655 0.05447 Eigenvalues --- 0.05849 0.06178 0.06590 0.08036 0.09077 Eigenvalues --- 0.10752 0.10968 0.12145 0.21757 0.22632 Eigenvalues --- 0.24999 0.26079 0.26436 0.27071 0.27232 Eigenvalues --- 0.27315 0.27682 0.27909 0.39775 0.60286 Eigenvalues --- 0.61709 0.67888 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.53869 -0.51539 0.21602 0.20144 -0.19197 D3 A6 D47 D42 R8 1 -0.17917 -0.17262 -0.15698 0.14771 -0.14129 RFO step: Lambda0=9.226282939D-09 Lambda=-4.54378585D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00012182 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.60740 -0.00004 0.00000 -0.00001 -0.00001 2.60739 R4 3.99635 0.00001 0.00000 -0.00002 -0.00002 3.99633 R5 4.40754 0.00001 0.00000 0.00074 0.00074 4.40828 R6 4.29855 0.00001 0.00000 0.00119 0.00119 4.29974 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R10 2.60742 -0.00004 0.00000 -0.00002 -0.00002 2.60740 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99623 0.00002 0.00000 -0.00003 -0.00003 3.99620 R14 4.40807 0.00001 0.00000 0.00012 0.00012 4.40819 R15 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R16 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 R17 2.61118 -0.00004 0.00000 -0.00002 -0.00002 2.61116 R18 2.04720 0.00000 0.00000 0.00001 0.00001 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97861 A2 2.12526 0.00000 0.00000 -0.00003 -0.00003 2.12523 A3 2.11119 0.00000 0.00000 -0.00001 -0.00001 2.11118 A4 1.78152 0.00000 0.00000 -0.00018 -0.00018 1.78135 A5 1.74402 0.00000 0.00000 -0.00010 -0.00010 1.74392 A6 1.42025 0.00000 0.00000 -0.00040 -0.00040 1.41985 A7 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A8 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A9 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 A10 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A14 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11112 A15 1.74413 0.00000 0.00000 -0.00004 -0.00004 1.74409 A16 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A17 1.78129 0.00000 0.00000 0.00008 0.00008 1.78137 A18 1.56364 0.00000 0.00000 0.00017 0.00017 1.56381 A19 1.57207 0.00000 0.00000 0.00009 0.00009 1.57216 A20 1.91792 0.00000 0.00000 -0.00008 -0.00008 1.91783 A21 2.04307 0.00000 0.00000 0.00003 0.00003 2.04310 A22 1.72096 0.00000 0.00000 -0.00010 -0.00010 1.72086 A23 1.99336 0.00000 0.00000 -0.00007 -0.00007 1.99329 A24 2.11019 0.00000 0.00000 -0.00001 -0.00001 2.11018 A25 2.10571 0.00000 0.00000 0.00001 0.00001 2.10573 A26 1.91787 0.00000 0.00000 0.00009 0.00009 1.91796 A27 1.57189 0.00000 0.00000 0.00009 0.00009 1.57198 A28 1.56408 0.00000 0.00000 -0.00005 -0.00005 1.56403 A29 1.72123 0.00000 0.00000 0.00012 0.00012 1.72135 A30 2.04277 0.00000 0.00000 0.00007 0.00007 2.04284 A31 1.28227 0.00000 0.00000 -0.00007 -0.00007 1.28220 A32 2.10573 0.00000 0.00000 0.00000 0.00000 2.10573 A33 2.11012 0.00000 0.00000 -0.00001 -0.00001 2.11011 A34 1.99333 0.00000 0.00000 -0.00005 -0.00005 1.99328 D1 -1.38472 0.00000 0.00000 -0.00002 -0.00002 -1.38474 D2 2.14204 0.00000 0.00000 0.00010 0.00010 2.14214 D3 2.74000 0.00000 0.00000 -0.00026 -0.00026 2.73975 D4 -0.58382 0.00000 0.00000 -0.00021 -0.00021 -0.58403 D5 0.01235 0.00000 0.00000 -0.00014 -0.00014 0.01221 D6 2.97171 0.00000 0.00000 -0.00009 -0.00009 2.97162 D7 -1.91881 0.00000 0.00000 0.00016 0.00016 -1.91866 D8 1.04055 0.00000 0.00000 0.00020 0.00020 1.04075 D9 1.04933 0.00000 0.00000 -0.00009 -0.00009 1.04924 D10 -0.94403 0.00000 0.00000 -0.00002 -0.00002 -0.94405 D11 -3.08831 0.00000 0.00000 -0.00005 -0.00005 -3.08837 D12 -3.05468 0.00000 0.00000 -0.00021 -0.00021 -3.05490 D13 1.23514 0.00000 0.00000 -0.00014 -0.00014 1.23500 D14 -0.90914 0.00000 0.00000 -0.00017 -0.00017 -0.90931 D15 2.15261 0.00000 0.00000 -0.00009 -0.00009 2.15252 D16 -2.96233 0.00000 0.00000 -0.00022 -0.00022 -2.96255 D17 0.00022 0.00000 0.00000 -0.00015 -0.00015 0.00007 D18 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D19 2.96279 0.00000 0.00000 -0.00011 -0.00011 2.96268 D20 0.58407 0.00000 0.00000 0.00016 0.00016 0.58424 D21 -2.97168 0.00000 0.00000 0.00003 0.00003 -2.97165 D22 -1.04075 0.00000 0.00000 0.00010 0.00010 -1.04066 D23 -2.73977 0.00000 0.00000 0.00023 0.00023 -2.73954 D24 -0.01234 0.00000 0.00000 0.00009 0.00009 -0.01225 D25 1.91859 0.00000 0.00000 0.00016 0.00016 1.91875 D26 0.90844 0.00000 0.00000 -0.00008 -0.00008 0.90836 D27 -1.23577 0.00000 0.00000 -0.00015 -0.00015 -1.23592 D28 3.05408 0.00000 0.00000 -0.00010 -0.00010 3.05399 D29 3.08752 0.00000 0.00000 -0.00009 -0.00009 3.08742 D30 0.94330 0.00000 0.00000 -0.00016 -0.00016 0.94315 D31 -1.05003 0.00000 0.00000 -0.00010 -0.00010 -1.05013 D32 0.00043 0.00000 0.00000 0.00013 0.00013 0.00056 D33 -0.45645 0.00000 0.00000 0.00012 0.00012 -0.45633 D34 1.78863 0.00000 0.00000 0.00031 0.00031 1.78894 D35 -1.78006 0.00000 0.00000 0.00013 0.00013 -1.77993 D36 0.45721 0.00000 0.00000 0.00003 0.00003 0.45724 D37 0.00033 0.00000 0.00000 0.00002 0.00002 0.00035 D38 2.24541 0.00000 0.00000 0.00021 0.00021 2.24562 D39 -1.32328 0.00000 0.00000 0.00003 0.00003 -1.32325 D40 1.78044 0.00000 0.00000 0.00028 0.00028 1.78072 D41 1.32356 0.00000 0.00000 0.00027 0.00027 1.32383 D42 -2.71455 0.00001 0.00000 0.00046 0.00046 -2.71409 D43 -0.00006 0.00000 0.00000 0.00029 0.00029 0.00023 D44 -1.78801 0.00000 0.00000 0.00007 0.00007 -1.78794 D45 -2.24490 0.00000 0.00000 0.00006 0.00006 -2.24484 D46 0.00018 0.00000 0.00000 0.00025 0.00025 0.00043 D47 2.71468 0.00000 0.00000 0.00007 0.00007 2.71475 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000554 0.001800 YES RMS Displacement 0.000122 0.001200 YES Predicted change in Energy=-1.810581D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7686 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9622 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0738 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9251 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3741 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7118 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3422 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3407 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9598 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9311 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0603 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.59 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0729 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8885 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0595 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6038 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2111 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9051 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6485 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8856 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0627 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6152 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6194 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0424 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4687 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6495 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9012 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2093 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3387 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7298 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9906 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4505 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7075 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2664 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9399 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.619 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1223 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0889 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9473 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0205 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7683 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0901 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3355 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7292 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0126 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0136 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7554 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.465 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2648 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6308 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9772 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.707 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.927 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0498 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8045 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.986 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.9017 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0474 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1621 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0247 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) -26.1527 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4807 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9902 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.1963 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0189 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.6523 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.8186 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0116 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8342 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5324 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0033 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4457 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6231 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0103 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377097 1.413065 0.505976 2 1 0 -0.074031 1.040203 1.479394 3 1 0 -0.254182 2.482629 0.398881 4 6 0 -1.254845 0.715366 -0.298112 5 1 0 -1.829222 1.237364 -1.062955 6 6 0 -1.265577 -0.695691 -0.298684 7 1 0 -1.847649 -1.208249 -1.064095 8 6 0 -0.398737 -1.407361 0.505012 9 1 0 -0.090460 -1.040029 1.478904 10 1 0 -0.292124 -2.478582 0.396995 11 6 0 1.461252 0.679747 -0.239015 12 1 0 1.984786 1.231900 0.531361 13 1 0 1.311141 1.233199 -1.158121 14 6 0 1.450795 -0.701990 -0.239093 15 1 0 1.292493 -1.253020 -1.158282 16 1 0 1.965979 -1.262027 0.531222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085549 0.000000 3 H 1.081917 1.811230 0.000000 4 C 1.379776 2.158557 2.147171 0.000000 5 H 2.145013 3.095659 2.483626 1.089668 0.000000 6 C 2.425639 2.755843 3.407526 1.411098 2.153719 7 H 3.391008 3.830221 4.278085 2.153704 2.445683 8 C 2.820509 2.654321 3.894121 2.425675 3.391074 9 H 2.654509 2.080296 3.688139 2.755901 3.830255 10 H 3.894100 3.687953 4.961357 3.407538 4.278129 11 C 2.114779 2.332370 2.569048 2.716973 3.437591 12 H 2.368957 2.274696 2.568045 3.383791 4.133827 13 H 2.377334 2.985370 2.536842 2.755368 3.141808 14 C 2.893056 2.883319 3.668209 3.054975 3.898507 15 H 3.558833 3.752811 4.332671 3.332172 3.994522 16 H 3.556228 3.218840 4.355350 3.869314 4.815798 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379788 2.145015 0.000000 9 H 2.158538 3.095619 1.085556 0.000000 10 H 2.147157 2.483584 1.081919 1.811251 0.000000 11 C 3.054666 3.897962 2.892949 2.883866 3.667953 12 H 3.869036 4.815326 3.556342 3.219650 4.355462 13 H 3.331475 3.993428 3.558406 3.753126 4.331994 14 C 2.717034 3.437537 2.114713 2.332649 2.568785 15 H 2.755585 3.141873 2.377105 2.985410 2.536119 16 H 3.384145 4.134210 2.369323 2.275155 2.568473 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083328 1.818831 0.000000 14 C 1.381777 2.149110 2.146876 0.000000 15 H 2.146886 3.083664 2.486290 1.083329 0.000000 16 H 2.149069 2.493997 3.083641 1.082793 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380720 1.409964 0.509752 2 1 0 -0.064363 1.039987 1.480038 3 1 0 -0.267982 2.480495 0.401134 4 6 0 -1.260882 0.704612 -0.284965 5 1 0 -1.847608 1.221491 -1.043888 6 6 0 -1.259683 -0.706485 -0.285102 7 1 0 -1.845357 -1.224191 -1.044275 8 6 0 -0.378509 -1.410544 0.509662 9 1 0 -0.063199 -1.040309 1.480197 10 1 0 -0.263972 -2.480860 0.400783 11 6 0 1.455888 0.691981 -0.254228 12 1 0 1.982748 1.248786 0.510512 13 1 0 1.291513 1.243852 -1.171843 14 6 0 1.457120 -0.689795 -0.253879 15 1 0 1.293897 -1.242436 -1.171238 16 1 0 1.985038 -1.245210 0.511142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992191 3.8660987 2.4555999 ********************************************************************** 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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08932 -0.47056 0.36869 0.04135 2 1PX -0.04138 0.11782 0.05602 0.05844 -0.16480 3 1PY -0.09849 0.03991 -0.01108 0.08497 -0.02318 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 H 1S 0.16157 -0.00770 -0.17524 0.23630 -0.03402 6 3 H 1S 0.12145 -0.01629 -0.22679 0.21653 -0.00733 7 4 C 1S 0.42076 -0.30408 -0.28781 -0.26960 0.18325 8 1PX 0.08925 0.01578 -0.08295 0.14974 -0.01614 9 1PY -0.06844 0.06946 -0.20471 0.20404 0.12116 10 1PZ 0.05898 -0.01160 -0.06469 0.17738 0.00872 11 5 H 1S 0.13871 -0.12366 -0.13518 -0.18305 0.11915 12 6 C 1S 0.42075 -0.30404 0.28785 -0.26960 -0.18322 13 1PX 0.08912 0.01591 0.08328 0.15005 0.01591 14 1PY 0.06859 -0.06945 -0.20459 -0.20382 0.12117 15 1PZ 0.05900 -0.01161 0.06468 0.17736 -0.00869 16 7 H 1S 0.13871 -0.12364 0.13519 -0.18305 -0.11912 17 8 C 1S 0.34935 -0.08927 0.47060 0.36867 -0.04133 18 1PX -0.04153 0.11787 -0.05601 0.05854 0.16481 19 1PY 0.09842 -0.03974 -0.01117 -0.08489 -0.02296 20 1PZ -0.05783 0.03548 -0.05756 0.12101 0.05071 21 9 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03399 22 10 H 1S 0.12145 -0.01627 0.22682 0.21650 0.00736 23 11 C 1S 0.27706 0.50615 -0.11939 -0.12808 -0.40898 24 1PX -0.04588 0.04495 0.03288 -0.05744 -0.03666 25 1PY -0.06289 -0.14397 -0.08515 0.08313 -0.27845 26 1PZ 0.01259 -0.00505 -0.01094 0.06221 0.00324 27 12 H 1S 0.11323 0.21067 -0.07937 -0.01904 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08208 -0.05946 -0.27192 29 14 C 1S 0.27704 0.50617 0.11935 -0.12806 0.40899 30 1PX -0.04599 0.04470 -0.03276 -0.05732 0.03718 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11892 0.19663 0.08209 -0.05943 0.27194 34 16 H 1S 0.11321 0.21068 0.07932 -0.01906 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06014 -0.00929 -0.00422 -0.02876 2 1PX 0.14986 -0.01583 0.08311 0.24100 -0.00979 3 1PY 0.11926 0.34624 0.09883 0.04828 -0.04929 4 1PZ 0.25300 -0.15530 0.15873 0.30672 -0.14788 5 2 H 1S 0.24391 -0.14806 0.10457 0.23684 -0.10524 6 3 H 1S 0.18743 0.26315 0.05773 0.03525 -0.03409 7 4 C 1S -0.28057 0.00135 0.02508 -0.01990 0.01980 8 1PX 0.07061 -0.13047 -0.20767 -0.18619 0.14045 9 1PY -0.16660 0.29714 -0.03813 -0.28625 -0.05513 10 1PZ 0.11736 -0.23156 -0.13240 -0.16014 0.07091 11 5 H 1S -0.25960 0.24387 0.13840 0.04720 -0.10230 12 6 C 1S 0.28060 0.00139 0.02503 -0.01990 0.01975 13 1PX -0.07031 -0.12996 -0.20768 -0.18668 0.14016 14 1PY -0.16664 -0.29734 0.03783 0.28597 0.05534 15 1PZ -0.11744 -0.23166 -0.13232 -0.16014 0.07073 16 7 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 17 8 C 1S -0.23982 0.06010 -0.00918 -0.00425 -0.02881 18 1PX -0.14996 -0.01524 0.08319 0.24101 -0.00976 19 1PY 0.11908 -0.34622 -0.09871 -0.04800 0.04879 20 1PZ -0.25299 -0.15542 0.15885 0.30673 -0.14795 21 9 H 1S -0.24391 -0.14809 0.10466 0.23680 -0.10541 22 10 H 1S -0.18744 0.26312 0.05776 0.03527 -0.03372 23 11 C 1S -0.14386 0.01038 -0.00304 -0.02078 -0.02205 24 1PX -0.03171 0.00550 0.20016 -0.11010 0.11515 25 1PY -0.09372 0.09567 0.04498 0.19071 0.56149 26 1PZ 0.04982 -0.13634 0.42614 -0.22202 0.02983 27 12 H 1S -0.07763 -0.02118 0.28216 -0.07454 0.25523 28 13 H 1S -0.12483 0.11915 -0.24207 0.19873 0.17002 29 14 C 1S 0.14382 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03195 0.00565 0.20021 -0.10975 0.11618 31 1PY -0.09366 -0.09570 -0.04439 -0.19103 -0.56127 32 1PZ -0.04962 -0.13633 0.42617 -0.22197 0.03006 33 15 H 1S 0.12471 0.11917 -0.24207 0.19876 0.17007 34 16 H 1S 0.07771 -0.02125 0.28214 -0.07457 0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05076 0.00689 -0.05270 -0.00576 -0.01049 2 1PX 0.08691 0.31294 0.11352 0.07447 0.10615 3 1PY 0.48477 0.04669 -0.01141 -0.32985 -0.05677 4 1PZ -0.11754 -0.22608 0.29485 0.03742 0.23677 5 2 H 1S -0.18671 -0.09104 0.20050 0.15859 0.18451 6 3 H 1S 0.34731 0.08488 -0.05388 -0.26972 -0.06248 7 4 C 1S -0.06364 -0.02303 0.06562 -0.04694 0.02031 8 1PX -0.14286 0.28446 -0.25156 0.04182 -0.14725 9 1PY 0.00395 -0.18432 0.02541 0.38723 -0.00561 10 1PZ -0.20117 -0.27664 -0.20622 -0.19838 -0.13752 11 5 H 1S 0.12691 -0.05400 0.27262 0.22259 0.16190 12 6 C 1S 0.06369 -0.02318 -0.06553 -0.04696 -0.02029 13 1PX 0.14277 0.28494 0.25071 0.04267 0.14717 14 1PY 0.00416 0.18494 0.02540 -0.38712 -0.00515 15 1PZ 0.20148 -0.27589 0.20709 -0.19828 0.13770 16 7 H 1S -0.12701 -0.05479 -0.27254 0.22242 -0.16204 17 8 C 1S 0.05074 0.00712 0.05266 -0.00573 0.01051 18 1PX -0.08796 0.31277 -0.11421 0.07379 -0.10605 19 1PY 0.48464 -0.04582 -0.01143 0.32999 -0.05715 20 1PZ 0.11762 -0.22666 -0.29438 0.03732 -0.23683 21 9 H 1S 0.18665 -0.09143 -0.20034 0.15844 -0.18463 22 10 H 1S -0.34737 0.08480 0.05369 -0.26972 0.06271 23 11 C 1S -0.02233 -0.01008 -0.00110 -0.00361 -0.00036 24 1PX -0.00011 -0.30306 0.11957 -0.16846 -0.15852 25 1PY -0.00322 -0.03446 -0.00162 0.10846 -0.00121 26 1PZ -0.04559 0.18991 0.26968 0.04909 -0.37569 27 12 H 1S -0.03484 -0.02475 0.20553 0.00875 -0.28235 28 13 H 1S 0.02466 -0.09195 -0.19976 0.03140 0.27937 29 14 C 1S 0.02234 -0.01004 0.00111 -0.00357 0.00034 30 1PX 0.00042 -0.30347 -0.11877 -0.16817 0.15854 31 1PY -0.00381 0.03399 -0.00207 -0.10875 -0.00074 32 1PZ 0.04539 0.18922 -0.27018 0.04933 0.37570 33 15 H 1S -0.02435 -0.09146 0.19999 0.03126 -0.27936 34 16 H 1S 0.03509 -0.02526 -0.20546 0.00891 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05768 0.04424 0.08127 -0.01819 0.04921 2 1PX 0.46819 0.03351 0.47984 0.03047 0.34797 3 1PY -0.15971 -0.03763 -0.14421 0.00640 -0.09783 4 1PZ -0.26450 0.04355 -0.28386 -0.02170 -0.18004 5 2 H 1S 0.00698 0.09704 -0.01195 -0.07275 -0.01728 6 3 H 1S -0.04133 -0.00858 -0.00710 -0.00184 0.02126 7 4 C 1S 0.00044 -0.00637 0.00425 0.01677 0.05368 8 1PX 0.20796 0.34088 -0.22880 -0.34366 -0.30366 9 1PY -0.03516 -0.02137 0.04712 0.00899 0.00262 10 1PZ -0.25531 -0.29568 0.20899 0.29263 0.29860 11 5 H 1S 0.05371 0.00648 0.03351 -0.01095 -0.00102 12 6 C 1S -0.00049 -0.00639 0.00427 -0.01678 -0.05367 13 1PX -0.20528 0.34257 -0.22904 0.34349 0.30374 14 1PY -0.03539 0.02229 -0.04756 0.00959 0.00320 15 1PZ 0.25297 -0.29756 0.20915 -0.29236 -0.29853 16 7 H 1S -0.05369 0.00684 0.03354 0.01102 0.00104 17 8 C 1S -0.05734 0.04471 0.08126 0.01824 -0.04926 18 1PX -0.46770 0.03702 0.47969 -0.03003 -0.34790 19 1PY -0.16027 0.03890 0.14507 0.00645 -0.09850 20 1PZ 0.26461 0.04146 -0.28365 0.02143 0.17995 21 9 H 1S -0.00622 0.09707 -0.01204 0.07274 0.01731 22 10 H 1S 0.04126 -0.00887 -0.00709 0.00187 -0.02127 23 11 C 1S -0.02588 -0.07498 -0.04537 0.07004 -0.05843 24 1PX -0.21605 0.47828 0.21435 -0.48719 0.34848 25 1PY -0.02331 -0.09948 -0.04199 0.06983 -0.05599 26 1PZ 0.10822 -0.18623 -0.09094 0.19699 -0.14646 27 12 H 1S -0.05223 -0.00991 -0.04855 -0.04305 -0.00081 28 13 H 1S -0.07574 -0.02320 -0.04271 -0.03127 0.00192 29 14 C 1S 0.02529 -0.07520 -0.04531 -0.07011 0.05846 30 1PX 0.21976 0.47644 0.21379 0.48723 -0.34844 31 1PY -0.02214 0.10043 0.04228 0.07066 -0.05656 32 1PZ -0.10968 -0.18540 -0.09072 -0.19706 0.14646 33 15 H 1S 0.07559 -0.02380 -0.04278 0.03125 -0.00192 34 16 H 1S 0.05209 -0.01028 -0.04854 0.04302 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03959 -0.14402 0.02917 -0.01884 -0.14545 2 1PX 0.12981 0.22024 -0.00103 0.00920 0.10891 3 1PY 0.22604 0.08938 0.00202 0.04003 0.40407 4 1PZ 0.02702 0.31182 0.00553 -0.01828 -0.07989 5 2 H 1S 0.07524 -0.20586 -0.01951 0.03872 0.28615 6 3 H 1S -0.24691 0.04557 -0.02665 -0.02814 -0.29814 7 4 C 1S -0.14340 0.07211 0.00627 0.02417 0.24198 8 1PX 0.05669 0.29668 0.00668 0.00119 0.07217 9 1PY 0.56928 0.06251 -0.03696 0.01739 0.15074 10 1PZ 0.04741 0.29514 -0.00631 0.00463 0.06968 11 5 H 1S -0.11078 0.31075 0.01450 -0.02086 -0.16611 12 6 C 1S 0.14341 0.07219 -0.00618 0.02410 0.24201 13 1PX -0.05764 0.29671 -0.00658 0.00118 0.07246 14 1PY 0.56919 -0.06205 -0.03705 -0.01713 -0.15068 15 1PZ -0.04730 0.29522 0.00636 0.00455 0.06973 16 7 H 1S 0.11077 0.31072 -0.01454 -0.02075 -0.16609 17 8 C 1S 0.03956 -0.14403 -0.02926 -0.01857 -0.14549 18 1PX -0.13020 0.22033 0.00109 0.00920 0.10969 19 1PY 0.22581 -0.08911 0.00183 -0.04004 -0.40387 20 1PZ -0.02702 0.31190 -0.00557 -0.01836 -0.07992 21 9 H 1S -0.07520 -0.20588 0.01965 0.03864 0.28611 22 10 H 1S 0.24691 0.04557 0.02652 -0.02838 -0.29811 23 11 C 1S -0.01089 0.00311 -0.20525 -0.02437 -0.01630 24 1PX 0.00019 -0.01143 0.06700 -0.17239 0.00052 25 1PY 0.02358 0.00181 0.62748 -0.02349 -0.01616 26 1PZ -0.00049 -0.00454 -0.02740 -0.39920 0.04777 27 12 H 1S -0.00906 0.00540 -0.16418 0.41295 -0.02799 28 13 H 1S -0.00327 -0.00747 -0.16777 -0.36516 0.06345 29 14 C 1S 0.01087 0.00309 0.20509 -0.02553 -0.01620 30 1PX -0.00025 -0.01141 -0.06920 -0.17195 0.00050 31 1PY 0.02359 -0.00193 0.62751 0.01916 0.01631 32 1PZ 0.00049 -0.00453 0.02464 -0.39940 0.04776 33 15 H 1S 0.00329 -0.00749 0.16554 -0.36624 0.06344 34 16 H 1S 0.00907 0.00534 0.16672 0.41189 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21345 0.16676 0.39960 0.00827 -0.18665 2 1PX 0.23210 0.01958 0.04586 -0.01076 -0.05055 3 1PY 0.03892 -0.11580 0.14275 0.01541 -0.36985 4 1PZ 0.34130 0.15115 0.14479 0.01117 0.00775 5 2 H 1S -0.20133 -0.31410 -0.32112 0.00312 0.02468 6 3 H 1S 0.14853 0.00143 -0.38447 -0.00015 0.43432 7 4 C 1S 0.35235 -0.34020 -0.00625 0.07386 -0.15137 8 1PX 0.24863 0.13165 -0.05826 -0.04258 -0.07890 9 1PY 0.03139 0.05541 -0.03314 0.00473 0.28445 10 1PZ 0.17391 0.15572 -0.08047 -0.07042 -0.10162 11 5 H 1S -0.04832 0.39980 -0.05178 -0.11434 -0.11033 12 6 C 1S -0.35229 0.34014 -0.00617 -0.07382 0.15146 13 1PX -0.24862 -0.13170 -0.05831 0.04259 0.07839 14 1PY 0.03096 0.05526 0.03314 0.00476 0.28448 15 1PZ -0.17389 -0.15569 -0.08052 0.07044 0.10165 16 7 H 1S 0.04831 -0.39972 -0.05183 0.11433 0.11021 17 8 C 1S 0.21340 -0.16682 0.39964 -0.00833 0.18655 18 1PX -0.23201 -0.01935 0.04601 0.01076 0.05119 19 1PY 0.03856 -0.11583 -0.14277 0.01538 -0.36969 20 1PZ -0.34133 -0.15132 0.14476 -0.01116 -0.00779 21 9 H 1S 0.20134 0.31425 -0.32111 -0.00307 -0.02467 22 10 H 1S -0.14855 -0.00145 -0.38453 0.00015 -0.43418 23 11 C 1S -0.00714 0.08912 0.09923 0.47083 -0.02676 24 1PX -0.01918 0.03853 0.02243 0.13191 0.00494 25 1PY 0.00763 -0.02376 0.06794 -0.03085 0.04029 26 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02910 27 12 H 1S 0.00307 -0.07175 -0.07827 -0.40773 -0.02325 28 13 H 1S 0.00446 -0.03605 -0.10351 -0.25315 0.01881 29 14 C 1S 0.00713 -0.08907 0.09924 -0.47070 0.02680 30 1PX 0.01922 -0.03849 0.02253 -0.13190 -0.00499 31 1PY 0.00767 -0.02387 -0.06793 -0.03123 0.04023 32 1PZ -0.00268 -0.01454 -0.01962 -0.06234 -0.02910 33 15 H 1S -0.00433 0.03598 -0.10361 0.25296 -0.01883 34 16 H 1S -0.00318 0.07172 -0.07820 0.40767 0.02318 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09237 0.00132 0.10165 -0.31171 2 1PX -0.12682 -0.00460 0.04626 -0.02368 3 1PY 0.14312 -0.02432 -0.01130 0.08966 4 1PZ -0.22864 0.01042 0.05695 -0.17361 5 2 H 1S 0.17201 -0.01605 -0.12838 0.38446 6 3 H 1S -0.19912 0.02421 -0.06157 0.10421 7 4 C 1S -0.29816 -0.01266 0.01761 -0.06277 8 1PX 0.06828 -0.01035 -0.03852 0.19805 9 1PY -0.24336 0.02365 0.01499 -0.05195 10 1PZ 0.12813 -0.01401 -0.02861 0.26123 11 5 H 1S 0.39630 -0.01092 -0.05134 0.28375 12 6 C 1S -0.29822 0.01261 0.01770 0.06275 13 1PX 0.06788 0.01027 -0.03859 -0.19789 14 1PY 0.24352 0.02371 -0.01507 -0.05221 15 1PZ 0.12829 0.01399 -0.02877 -0.26125 16 7 H 1S 0.39646 0.01094 -0.05153 -0.28372 17 8 C 1S 0.09246 -0.00109 0.10180 0.31162 18 1PX -0.12649 0.00468 0.04625 0.02342 19 1PY -0.14337 -0.02437 0.01136 0.08962 20 1PZ -0.22870 -0.01041 0.05706 0.17359 21 9 H 1S 0.17195 0.01590 -0.12855 -0.38434 22 10 H 1S -0.19926 -0.02444 -0.06166 -0.10417 23 11 C 1S -0.04520 0.10738 -0.35913 0.06488 24 1PX -0.00373 -0.16406 -0.05183 -0.01038 25 1PY -0.03330 -0.00569 -0.27297 0.01627 26 1PZ 0.00754 -0.45115 0.04780 0.00109 27 12 H 1S 0.04090 0.27128 0.33115 -0.05605 28 13 H 1S 0.04580 -0.42613 0.37439 -0.05682 29 14 C 1S -0.04518 -0.10774 -0.35924 -0.06471 30 1PX -0.00384 0.16399 -0.05259 0.01037 31 1PY 0.03329 -0.00488 0.27287 0.01615 32 1PZ 0.00740 0.45119 0.04718 -0.00112 33 15 H 1S 0.04568 0.42648 0.37406 0.05664 34 16 H 1S 0.04098 -0.27092 0.33161 0.05587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03115 0.98522 3 1PY 0.03052 -0.00303 1.08814 4 1PZ 0.03544 0.02442 -0.04791 1.07116 5 2 H 1S 0.55216 0.24733 -0.30647 0.70754 0.85078 6 3 H 1S 0.55288 0.07208 0.80680 -0.10547 -0.00634 7 4 C 1S 0.29854 -0.33385 -0.25635 -0.27031 0.00167 8 1PX 0.36392 0.19677 -0.34382 -0.51661 -0.02991 9 1PY 0.23913 -0.30635 -0.06703 -0.18115 -0.00610 10 1PZ 0.25175 -0.62763 -0.12823 0.07713 0.00067 11 5 H 1S -0.01270 0.01420 0.00703 0.02010 0.07759 12 6 C 1S -0.00277 0.00240 0.01311 -0.00890 -0.01653 13 1PX 0.00709 0.00221 -0.01878 0.01476 0.03882 14 1PY -0.00748 0.02564 0.01553 0.00070 -0.01705 15 1PZ -0.01580 0.02079 0.00116 -0.01489 -0.03438 16 7 H 1S 0.03982 -0.05910 -0.02672 -0.01999 0.00759 17 8 C 1S -0.03375 -0.04139 0.02942 0.01851 0.00452 18 1PX -0.04135 -0.22927 0.07200 0.12802 0.00084 19 1PY -0.02949 -0.07244 0.02695 0.04471 0.01641 20 1PZ 0.01849 0.12795 -0.04444 -0.11515 0.00243 21 9 H 1S 0.00452 0.00087 -0.01640 0.00242 0.04885 22 10 H 1S 0.01343 0.01323 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01370 0.10895 -0.04812 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0.31146 16 7 H 1S -0.01274 -0.01954 0.00765 0.01995 -0.01001 17 8 C 1S 0.01343 -0.00276 0.00708 0.00749 -0.01581 18 1PX 0.01321 0.00243 0.00222 -0.02567 0.02077 19 1PY 0.00997 -0.01311 0.01874 0.01552 -0.00112 20 1PZ -0.00218 -0.00891 0.01477 -0.00068 -0.01488 21 9 H 1S 0.00060 -0.01653 0.03879 0.01712 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00302 -0.06705 0.00970 23 11 C 1S -0.00498 -0.00181 -0.02102 0.00427 0.02368 24 1PX 0.00257 0.00221 -0.00768 -0.00049 0.01320 25 1PY 0.00106 -0.00067 -0.02389 0.00597 0.02098 26 1PZ -0.00026 0.00572 -0.00272 0.00784 0.00325 27 12 H 1S 0.00682 0.00801 -0.03162 0.00792 0.03353 28 13 H 1S 0.00619 0.00072 -0.02822 0.00426 0.02077 29 14 C 1S 0.00903 -0.00624 -0.03931 0.00575 0.02947 30 1PX 0.00541 0.01330 0.21611 -0.02299 -0.17253 31 1PY 0.01367 0.00013 0.02948 -0.00577 -0.02475 32 1PZ -0.00214 -0.00548 -0.08626 0.01101 0.06740 33 15 H 1S -0.00233 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 0.00865 -0.00211 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10057 13 1PX 0.00767 -0.05276 1.00953 14 1PY -0.01994 -0.02903 0.02695 0.99313 15 1PZ -0.01000 -0.03461 0.00521 0.02304 1.05071 16 7 H 1S -0.01510 0.56720 -0.42516 -0.38037 -0.56418 17 8 C 1S 0.03982 0.29853 0.36429 -0.23856 0.25174 18 1PX -0.05911 -0.33422 0.19593 0.30689 -0.62774 19 1PY 0.02664 0.25585 0.34439 -0.06601 0.12721 20 1PZ -0.02003 -0.27034 -0.51678 0.18032 0.07689 21 9 H 1S 0.00759 0.00167 -0.02993 0.00604 0.00068 22 10 H 1S -0.01274 -0.01343 -0.01604 0.00251 -0.00266 23 11 C 1S 0.00420 -0.00624 -0.03931 -0.00582 0.02946 24 1PX -0.02528 0.01328 0.21618 0.02341 -0.17256 25 1PY 0.00140 -0.00011 -0.02912 -0.00579 0.02447 26 1PZ 0.00859 -0.00547 -0.08627 -0.01117 0.06740 27 12 H 1S 0.00015 0.00204 0.00863 0.00212 -0.00718 28 13 H 1S 0.00670 0.00161 0.00247 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00431 0.02367 30 1PX -0.00329 0.00221 -0.00768 0.00047 0.01322 31 1PY -0.00007 0.00068 0.02388 0.00601 -0.02095 32 1PZ 0.00160 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0.00014 -0.00044 0.02489 0.00042 -0.01253 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86534 23 11 C 1S -0.00850 0.00903 1.11902 24 1PX 0.05385 0.00546 0.01109 1.02283 25 1PY -0.00729 -0.01366 0.05839 0.00967 1.02277 26 1PZ -0.01925 -0.00214 -0.00610 0.03904 -0.00810 27 12 H 1S 0.00584 -0.00197 0.55475 0.38341 0.39911 28 13 H 1S 0.00253 -0.00232 0.55446 -0.14481 0.39621 29 14 C 1S 0.00532 -0.00498 0.30556 -0.07351 -0.49438 30 1PX -0.02225 0.00256 -0.07437 0.66176 -0.05064 31 1PY 0.00133 -0.00106 0.49427 0.05289 -0.64642 32 1PZ 0.01236 -0.00024 0.03013 -0.22476 0.02009 33 15 H 1S 0.00104 0.00619 -0.00745 0.01683 0.01204 34 16 H 1S 0.00610 0.00680 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59509 0.86254 28 13 H 1S -0.69519 -0.01060 0.85614 29 14 C 1S 0.03040 -0.00971 -0.00744 1.11901 30 1PX -0.22473 0.01901 0.01683 0.01117 1.02287 31 1PY -0.02007 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19352 -0.01895 0.00266 -0.00606 0.03898 33 15 H 1S 0.00264 0.07691 -0.02616 0.55445 -0.14398 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38413 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39682 -0.69501 0.85613 34 16 H 1S -0.39810 0.59532 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00959 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 H 1S 0.85078 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05067 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12398 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268493 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850784 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153931 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280363 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268493 2 H 0.149216 3 H 0.134667 4 C -0.153862 5 H 0.137502 6 C -0.153931 7 H 0.137506 8 C -0.268429 9 H 0.149204 10 H 0.134661 11 C -0.280317 12 H 0.137456 13 H 0.143863 14 C -0.280363 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016360 6 C -0.016424 8 C 0.015436 11 C 0.001002 14 C 0.000956 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440471125843D+02 E-N=-2.461441321978D+02 KE=-2.102704895306D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462270 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429253 -0.457700 16 O -0.327549 -0.360855 17 O -0.325336 -0.354729 18 V 0.017314 -0.260071 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178903 27 V 0.224916 -0.243693 28 V 0.229008 -0.244547 29 V 0.234949 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704895306D+01 1|1| IMPERIAL COLLEGE-CHWS-292|FTS|RPM6|ZDO|C6H10|EM2815|06-Mar-2018|0 ||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=u ltrafine pop=full gfprint||Title Card Required||0,1|C,-0.3770968367,1. 4130646578,0.5059763084|H,-0.0740306113,1.0402025192,1.4793940089|H,-0 .2541823922,2.4826287568,0.3988813033|C,-1.2548452342,0.7153662323,-0. 2981116394|H,-1.8292220052,1.2373644273,-1.0629546484|C,-1.2655773326, -0.6956905094,-0.2986841791|H,-1.8476489029,-1.2082490003,-1.064095262 4|C,-0.3987368019,-1.4073609585,0.5050123834|H,-0.0904601832,-1.040028 7471,1.4789038092|H,-0.292123669,-2.4785824409,0.3969948366|C,1.461251 763,0.6797471659,-0.2390147577|H,1.9847861474,1.2318995121,0.531360614 6|H,1.3111411336,1.2331994603,-1.1581208974|C,1.4507953044,-0.70199027 57,-0.2390928928|H,1.2924931517,-1.2530202091,-1.1582816826|H,1.965979 4691,-1.2620265907,0.5312216954||Version=EM64W-G09RevD.01|State=1-A|HF =0.1128602|RMSD=4.046e-009|RMSF=1.757e-005|Dipole=0.2085241,-0.0016175 ,0.0603067|PG=C01 [X(C6H10)]||@ WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 3 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:57:39 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: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 TS PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3770968367,1.4130646578,0.5059763084 H,0,-0.0740306113,1.0402025192,1.4793940089 H,0,-0.2541823922,2.4826287568,0.3988813033 C,0,-1.2548452342,0.7153662323,-0.2981116394 H,0,-1.8292220052,1.2373644273,-1.0629546484 C,0,-1.2655773326,-0.6956905094,-0.2986841791 H,0,-1.8476489029,-1.2082490003,-1.0640952624 C,0,-0.3987368019,-1.4073609585,0.5050123834 H,0,-0.0904601832,-1.0400287471,1.4789038092 H,0,-0.292123669,-2.4785824409,0.3969948366 C,0,1.461251763,0.6797471659,-0.2390147577 H,0,1.9847861474,1.2318995121,0.5313606146 H,0,1.3111411336,1.2331994603,-1.1581208974 C,0,1.4507953044,-0.7019902757,-0.2390928928 H,0,1.2924931517,-1.2530202091,-1.1582816826 H,0,1.9659794691,-1.2620265907,0.5312216954 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3798 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.1148 calculate D2E/DX2 analytically ! ! R5 R(2,11) 2.3324 calculate D2E/DX2 analytically ! ! R6 R(2,12) 2.2747 calculate D2E/DX2 analytically ! ! R7 R(4,5) 1.0897 calculate D2E/DX2 analytically ! ! R8 R(4,6) 1.4111 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.0897 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.3798 calculate D2E/DX2 analytically ! ! R11 R(8,9) 1.0856 calculate D2E/DX2 analytically ! ! R12 R(8,10) 1.0819 calculate D2E/DX2 analytically ! ! R13 R(8,14) 2.1147 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3326 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0828 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0833 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.3818 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(14,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.3658 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 121.7686 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.9622 calculate D2E/DX2 analytically ! ! A4 A(3,1,11) 102.0738 calculate D2E/DX2 analytically ! ! A5 A(4,1,11) 99.9251 calculate D2E/DX2 analytically ! ! A6 A(1,2,12) 81.3741 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 120.1415 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 120.7118 calculate D2E/DX2 analytically ! ! A9 A(5,4,6) 118.3422 calculate D2E/DX2 analytically ! ! A10 A(4,6,7) 118.3407 calculate D2E/DX2 analytically ! ! A11 A(4,6,8) 120.714 calculate D2E/DX2 analytically ! ! A12 A(7,6,8) 120.1406 calculate D2E/DX2 analytically ! ! A13 A(6,8,9) 121.7652 calculate D2E/DX2 analytically ! ! A14 A(6,8,10) 120.9598 calculate D2E/DX2 analytically ! ! A15 A(6,8,14) 99.9311 calculate D2E/DX2 analytically ! ! A16 A(9,8,10) 113.3671 calculate D2E/DX2 analytically ! ! A17 A(10,8,14) 102.0603 calculate D2E/DX2 analytically ! ! A18 A(1,11,12) 89.59 calculate D2E/DX2 analytically ! ! A19 A(1,11,13) 90.0729 calculate D2E/DX2 analytically ! ! A20 A(1,11,14) 109.8885 calculate D2E/DX2 analytically ! ! A21 A(2,11,13) 117.0595 calculate D2E/DX2 analytically ! ! A22 A(2,11,14) 98.6038 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 114.2111 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.9051 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 120.6485 calculate D2E/DX2 analytically ! ! A26 A(8,14,11) 109.8856 calculate D2E/DX2 analytically ! ! A27 A(8,14,15) 90.0627 calculate D2E/DX2 analytically ! ! A28 A(8,14,16) 89.6152 calculate D2E/DX2 analytically ! ! A29 A(9,14,11) 98.6194 calculate D2E/DX2 analytically ! ! A30 A(9,14,15) 117.0424 calculate D2E/DX2 analytically ! ! A31 A(9,14,16) 73.4687 calculate D2E/DX2 analytically ! ! A32 A(11,14,15) 120.6495 calculate D2E/DX2 analytically ! ! A33 A(11,14,16) 120.9012 calculate D2E/DX2 analytically ! ! A34 A(15,14,16) 114.2093 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,12) -79.3387 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) 122.7298 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,5) 156.9906 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,6) -33.4505 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,5) 0.7075 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,6) 170.2664 calculate D2E/DX2 analytically ! ! D7 D(11,1,4,5) -109.9399 calculate D2E/DX2 analytically ! ! D8 D(11,1,4,6) 59.619 calculate D2E/DX2 analytically ! ! D9 D(3,1,11,12) 60.1223 calculate D2E/DX2 analytically ! ! D10 D(3,1,11,13) -54.0889 calculate D2E/DX2 analytically ! ! D11 D(3,1,11,14) -176.9473 calculate D2E/DX2 analytically ! ! D12 D(4,1,11,12) -175.0205 calculate D2E/DX2 analytically ! ! D13 D(4,1,11,13) 70.7683 calculate D2E/DX2 analytically ! ! D14 D(4,1,11,14) -52.0901 calculate D2E/DX2 analytically ! ! D15 D(1,2,11,12) 123.3355 calculate D2E/DX2 analytically ! ! D16 D(1,4,6,7) -169.7292 calculate D2E/DX2 analytically ! ! D17 D(1,4,6,8) 0.0126 calculate D2E/DX2 analytically ! ! D18 D(5,4,6,7) 0.0136 calculate D2E/DX2 analytically ! ! D19 D(5,4,6,8) 169.7554 calculate D2E/DX2 analytically ! ! D20 D(4,6,8,9) 33.465 calculate D2E/DX2 analytically ! ! D21 D(4,6,8,10) -170.2648 calculate D2E/DX2 analytically ! ! D22 D(4,6,8,14) -59.6308 calculate D2E/DX2 analytically ! ! D23 D(7,6,8,9) -156.9772 calculate D2E/DX2 analytically ! ! D24 D(7,6,8,10) -0.707 calculate D2E/DX2 analytically ! ! D25 D(7,6,8,14) 109.927 calculate D2E/DX2 analytically ! ! D26 D(6,8,14,11) 52.0498 calculate D2E/DX2 analytically ! ! D27 D(6,8,14,15) -70.8045 calculate D2E/DX2 analytically ! ! D28 D(6,8,14,16) 174.986 calculate D2E/DX2 analytically ! ! D29 D(10,8,14,11) 176.9017 calculate D2E/DX2 analytically ! ! D30 D(10,8,14,15) 54.0474 calculate D2E/DX2 analytically ! ! D31 D(10,8,14,16) -60.1621 calculate D2E/DX2 analytically ! ! D32 D(1,11,14,8) 0.0247 calculate D2E/DX2 analytically ! ! D33 D(1,11,14,9) -26.1527 calculate D2E/DX2 analytically ! ! D34 D(1,11,14,15) 102.4807 calculate D2E/DX2 analytically ! ! D35 D(1,11,14,16) -101.9902 calculate D2E/DX2 analytically ! ! D36 D(2,11,14,8) 26.1963 calculate D2E/DX2 analytically ! ! D37 D(2,11,14,9) 0.0189 calculate D2E/DX2 analytically ! ! D38 D(2,11,14,15) 128.6523 calculate D2E/DX2 analytically ! ! D39 D(2,11,14,16) -75.8186 calculate D2E/DX2 analytically ! ! D40 D(12,11,14,8) 102.0116 calculate D2E/DX2 analytically ! ! D41 D(12,11,14,9) 75.8342 calculate D2E/DX2 analytically ! ! D42 D(12,11,14,15) -155.5324 calculate D2E/DX2 analytically ! ! D43 D(12,11,14,16) -0.0033 calculate D2E/DX2 analytically ! ! D44 D(13,11,14,8) -102.4457 calculate D2E/DX2 analytically ! ! D45 D(13,11,14,9) -128.6231 calculate D2E/DX2 analytically ! ! D46 D(13,11,14,15) 0.0103 calculate D2E/DX2 analytically ! ! D47 D(13,11,14,16) 155.5394 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.377097 1.413065 0.505976 2 1 0 -0.074031 1.040203 1.479394 3 1 0 -0.254182 2.482629 0.398881 4 6 0 -1.254845 0.715366 -0.298112 5 1 0 -1.829222 1.237364 -1.062955 6 6 0 -1.265577 -0.695691 -0.298684 7 1 0 -1.847649 -1.208249 -1.064095 8 6 0 -0.398737 -1.407361 0.505012 9 1 0 -0.090460 -1.040029 1.478904 10 1 0 -0.292124 -2.478582 0.396995 11 6 0 1.461252 0.679747 -0.239015 12 1 0 1.984786 1.231900 0.531361 13 1 0 1.311141 1.233199 -1.158121 14 6 0 1.450795 -0.701990 -0.239093 15 1 0 1.292493 -1.253020 -1.158282 16 1 0 1.965979 -1.262027 0.531222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085549 0.000000 3 H 1.081917 1.811230 0.000000 4 C 1.379776 2.158557 2.147171 0.000000 5 H 2.145013 3.095659 2.483626 1.089668 0.000000 6 C 2.425639 2.755843 3.407526 1.411098 2.153719 7 H 3.391008 3.830221 4.278085 2.153704 2.445683 8 C 2.820509 2.654321 3.894121 2.425675 3.391074 9 H 2.654509 2.080296 3.688139 2.755901 3.830255 10 H 3.894100 3.687953 4.961357 3.407538 4.278129 11 C 2.114779 2.332370 2.569048 2.716973 3.437591 12 H 2.368957 2.274696 2.568045 3.383791 4.133827 13 H 2.377334 2.985370 2.536842 2.755368 3.141808 14 C 2.893056 2.883319 3.668209 3.054975 3.898507 15 H 3.558833 3.752811 4.332671 3.332172 3.994522 16 H 3.556228 3.218840 4.355350 3.869314 4.815798 6 7 8 9 10 6 C 0.000000 7 H 1.089669 0.000000 8 C 1.379788 2.145015 0.000000 9 H 2.158538 3.095619 1.085556 0.000000 10 H 2.147157 2.483584 1.081919 1.811251 0.000000 11 C 3.054666 3.897962 2.892949 2.883866 3.667953 12 H 3.869036 4.815326 3.556342 3.219650 4.355462 13 H 3.331475 3.993428 3.558406 3.753126 4.331994 14 C 2.717034 3.437537 2.114713 2.332649 2.568785 15 H 2.755585 3.141873 2.377105 2.985410 2.536119 16 H 3.384145 4.134210 2.369323 2.275155 2.568473 11 12 13 14 15 11 C 0.000000 12 H 1.082792 0.000000 13 H 1.083328 1.818831 0.000000 14 C 1.381777 2.149110 2.146876 0.000000 15 H 2.146886 3.083664 2.486290 1.083329 0.000000 16 H 2.149069 2.493997 3.083641 1.082793 1.818815 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380720 1.409964 0.509752 2 1 0 -0.064363 1.039987 1.480038 3 1 0 -0.267982 2.480495 0.401134 4 6 0 -1.260882 0.704612 -0.284965 5 1 0 -1.847608 1.221491 -1.043888 6 6 0 -1.259683 -0.706485 -0.285102 7 1 0 -1.845357 -1.224191 -1.044275 8 6 0 -0.378509 -1.410544 0.509662 9 1 0 -0.063199 -1.040309 1.480197 10 1 0 -0.263972 -2.480860 0.400783 11 6 0 1.455888 0.691981 -0.254228 12 1 0 1.982748 1.248786 0.510512 13 1 0 1.291513 1.243852 -1.171843 14 6 0 1.457120 -0.689795 -0.253879 15 1 0 1.293897 -1.242436 -1.171238 16 1 0 1.985038 -1.245210 0.511142 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992191 3.8660987 2.4555999 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.719455981999 2.664445061879 0.963292316076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H2 Shell 2 S 6 bf 5 - 5 -0.121629381656 1.965290778982 2.796865702304 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H3 Shell 3 S 6 bf 6 - 6 -0.506413054246 4.687455798018 0.758033501611 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C4 Shell 4 SP 6 bf 7 - 10 -2.382721880184 1.331523627783 -0.538506188526 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 11 - 11 -3.491473652590 2.308283786218 -1.972662541733 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C6 Shell 6 SP 6 bf 12 - 15 -2.380455333273 -1.335063539502 -0.538764176019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 16 - 16 -3.487219944921 -2.313385489672 -1.973393340592 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C8 Shell 8 SP 6 bf 17 - 20 -0.715278420009 -2.665542479942 0.963121391316 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.119429675013 -1.965898693163 2.797166025199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 22 - 22 -0.498833957298 -4.688146400301 0.757369673191 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C11 Shell 11 SP 6 bf 23 - 26 2.751229560423 1.307655315376 -0.480420796508 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 27 - 27 3.746849920092 2.359863669305 0.964727031148 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 28 - 28 2.440605763670 2.350540216994 -2.214462651123 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 29 - 32 2.753558008828 -1.303523686379 -0.479762703828 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.445110172130 -2.347863931914 -2.213319965351 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 34 - 34 3.751178087106 -2.353105529756 0.965917510284 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 144.0471125843 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\em2815\Desktop\Transition States Exercise 1\E1 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=895192. 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) = 0.112860208435 A.U. after 2 cycles NFock= 1 Conv=0.22D-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=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.50D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.15D-08 Max=2.69D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.87D-09 Max=5.81D-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 -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32534 Alpha virt. eigenvalues -- 0.01731 0.03067 0.09826 0.18494 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23972 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05767 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34937 -0.08932 -0.47056 0.36869 0.04135 2 1PX -0.04138 0.11782 0.05602 0.05844 -0.16480 3 1PY -0.09849 0.03991 -0.01108 0.08497 -0.02318 4 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05070 5 2 H 1S 0.16157 -0.00770 -0.17524 0.23630 -0.03402 6 3 H 1S 0.12145 -0.01629 -0.22679 0.21653 -0.00733 7 4 C 1S 0.42076 -0.30408 -0.28781 -0.26960 0.18325 8 1PX 0.08925 0.01578 -0.08295 0.14974 -0.01614 9 1PY -0.06844 0.06946 -0.20471 0.20404 0.12116 10 1PZ 0.05898 -0.01160 -0.06469 0.17738 0.00872 11 5 H 1S 0.13871 -0.12366 -0.13518 -0.18305 0.11915 12 6 C 1S 0.42075 -0.30404 0.28785 -0.26960 -0.18322 13 1PX 0.08912 0.01591 0.08328 0.15005 0.01591 14 1PY 0.06859 -0.06945 -0.20459 -0.20382 0.12117 15 1PZ 0.05900 -0.01161 0.06468 0.17736 -0.00869 16 7 H 1S 0.13871 -0.12364 0.13519 -0.18305 -0.11912 17 8 C 1S 0.34935 -0.08927 0.47060 0.36867 -0.04133 18 1PX -0.04153 0.11787 -0.05601 0.05854 0.16481 19 1PY 0.09842 -0.03974 -0.01117 -0.08489 -0.02296 20 1PZ -0.05783 0.03548 -0.05756 0.12101 0.05071 21 9 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03399 22 10 H 1S 0.12145 -0.01627 0.22682 0.21650 0.00736 23 11 C 1S 0.27706 0.50615 -0.11939 -0.12808 -0.40898 24 1PX -0.04588 0.04495 0.03288 -0.05744 -0.03666 25 1PY -0.06289 -0.14397 -0.08515 0.08313 -0.27845 26 1PZ 0.01259 -0.00505 -0.01094 0.06221 0.00324 27 12 H 1S 0.11323 0.21067 -0.07937 -0.01904 -0.28970 28 13 H 1S 0.11893 0.19661 -0.08208 -0.05946 -0.27192 29 14 C 1S 0.27704 0.50617 0.11935 -0.12806 0.40899 30 1PX -0.04599 0.04470 -0.03276 -0.05732 0.03718 31 1PY 0.06282 0.14404 -0.08521 -0.08321 -0.27839 32 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00312 33 15 H 1S 0.11892 0.19663 0.08209 -0.05943 0.27194 34 16 H 1S 0.11321 0.21068 0.07932 -0.01906 0.28969 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S 0.23980 0.06014 -0.00929 -0.00422 -0.02876 2 1PX 0.14986 -0.01583 0.08311 0.24100 -0.00979 3 1PY 0.11926 0.34624 0.09883 0.04828 -0.04929 4 1PZ 0.25300 -0.15530 0.15873 0.30672 -0.14788 5 2 H 1S 0.24391 -0.14806 0.10457 0.23684 -0.10524 6 3 H 1S 0.18743 0.26315 0.05773 0.03525 -0.03409 7 4 C 1S -0.28057 0.00135 0.02508 -0.01990 0.01980 8 1PX 0.07061 -0.13047 -0.20767 -0.18619 0.14045 9 1PY -0.16660 0.29714 -0.03813 -0.28625 -0.05513 10 1PZ 0.11736 -0.23156 -0.13240 -0.16014 0.07091 11 5 H 1S -0.25960 0.24387 0.13840 0.04720 -0.10230 12 6 C 1S 0.28060 0.00139 0.02503 -0.01990 0.01975 13 1PX -0.07031 -0.12996 -0.20768 -0.18668 0.14016 14 1PY -0.16664 -0.29734 0.03783 0.28597 0.05534 15 1PZ -0.11744 -0.23166 -0.13232 -0.16014 0.07073 16 7 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10213 17 8 C 1S -0.23982 0.06010 -0.00918 -0.00425 -0.02881 18 1PX -0.14996 -0.01524 0.08319 0.24101 -0.00976 19 1PY 0.11908 -0.34622 -0.09871 -0.04800 0.04879 20 1PZ -0.25299 -0.15542 0.15885 0.30673 -0.14795 21 9 H 1S -0.24391 -0.14809 0.10466 0.23680 -0.10541 22 10 H 1S -0.18744 0.26312 0.05776 0.03527 -0.03372 23 11 C 1S -0.14386 0.01038 -0.00304 -0.02078 -0.02205 24 1PX -0.03171 0.00550 0.20016 -0.11010 0.11515 25 1PY -0.09372 0.09567 0.04498 0.19071 0.56149 26 1PZ 0.04982 -0.13634 0.42614 -0.22202 0.02983 27 12 H 1S -0.07763 -0.02118 0.28216 -0.07454 0.25523 28 13 H 1S -0.12483 0.11915 -0.24207 0.19873 0.17002 29 14 C 1S 0.14382 0.01034 -0.00306 -0.02076 -0.02207 30 1PX 0.03195 0.00565 0.20021 -0.10975 0.11618 31 1PY -0.09366 -0.09570 -0.04439 -0.19103 -0.56127 32 1PZ -0.04962 -0.13633 0.42617 -0.22197 0.03006 33 15 H 1S 0.12471 0.11917 -0.24207 0.19876 0.17007 34 16 H 1S 0.07771 -0.02125 0.28214 -0.07457 0.25520 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46106 -0.44024 -0.42925 1 1 C 1S -0.05076 0.00689 -0.05270 -0.00576 -0.01049 2 1PX 0.08691 0.31294 0.11352 0.07447 0.10615 3 1PY 0.48477 0.04669 -0.01141 -0.32985 -0.05677 4 1PZ -0.11754 -0.22608 0.29485 0.03742 0.23677 5 2 H 1S -0.18671 -0.09104 0.20050 0.15859 0.18451 6 3 H 1S 0.34731 0.08488 -0.05388 -0.26972 -0.06248 7 4 C 1S -0.06364 -0.02303 0.06562 -0.04694 0.02031 8 1PX -0.14286 0.28446 -0.25156 0.04182 -0.14725 9 1PY 0.00395 -0.18432 0.02541 0.38723 -0.00561 10 1PZ -0.20117 -0.27664 -0.20622 -0.19838 -0.13752 11 5 H 1S 0.12691 -0.05400 0.27262 0.22259 0.16190 12 6 C 1S 0.06369 -0.02318 -0.06553 -0.04696 -0.02029 13 1PX 0.14277 0.28494 0.25071 0.04267 0.14717 14 1PY 0.00416 0.18494 0.02540 -0.38712 -0.00515 15 1PZ 0.20148 -0.27589 0.20709 -0.19828 0.13770 16 7 H 1S -0.12701 -0.05479 -0.27254 0.22242 -0.16204 17 8 C 1S 0.05074 0.00712 0.05266 -0.00573 0.01051 18 1PX -0.08796 0.31277 -0.11421 0.07379 -0.10605 19 1PY 0.48464 -0.04582 -0.01143 0.32999 -0.05715 20 1PZ 0.11762 -0.22666 -0.29438 0.03732 -0.23683 21 9 H 1S 0.18665 -0.09143 -0.20034 0.15844 -0.18463 22 10 H 1S -0.34737 0.08480 0.05369 -0.26972 0.06271 23 11 C 1S -0.02233 -0.01008 -0.00110 -0.00361 -0.00036 24 1PX -0.00011 -0.30306 0.11957 -0.16846 -0.15852 25 1PY -0.00322 -0.03446 -0.00162 0.10846 -0.00121 26 1PZ -0.04559 0.18991 0.26968 0.04909 -0.37569 27 12 H 1S -0.03484 -0.02475 0.20553 0.00875 -0.28235 28 13 H 1S 0.02466 -0.09195 -0.19976 0.03140 0.27937 29 14 C 1S 0.02234 -0.01004 0.00111 -0.00357 0.00034 30 1PX 0.00042 -0.30347 -0.11877 -0.16817 0.15854 31 1PY -0.00381 0.03399 -0.00207 -0.10875 -0.00074 32 1PZ 0.04539 0.18922 -0.27018 0.04933 0.37570 33 15 H 1S -0.02435 -0.09146 0.19999 0.03126 -0.27936 34 16 H 1S 0.03509 -0.02527 -0.20546 0.00891 0.28236 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32534 0.01731 0.03067 0.09826 1 1 C 1S 0.05768 0.04424 0.08127 -0.01819 0.04921 2 1PX 0.46819 0.03351 0.47984 0.03047 0.34797 3 1PY -0.15971 -0.03763 -0.14421 0.00640 -0.09783 4 1PZ -0.26450 0.04355 -0.28386 -0.02170 -0.18004 5 2 H 1S 0.00698 0.09704 -0.01195 -0.07275 -0.01728 6 3 H 1S -0.04133 -0.00858 -0.00710 -0.00184 0.02126 7 4 C 1S 0.00044 -0.00637 0.00425 0.01677 0.05368 8 1PX 0.20796 0.34088 -0.22880 -0.34366 -0.30366 9 1PY -0.03516 -0.02137 0.04712 0.00899 0.00262 10 1PZ -0.25531 -0.29568 0.20899 0.29263 0.29860 11 5 H 1S 0.05371 0.00648 0.03351 -0.01095 -0.00102 12 6 C 1S -0.00049 -0.00639 0.00427 -0.01678 -0.05367 13 1PX -0.20528 0.34257 -0.22904 0.34349 0.30374 14 1PY -0.03539 0.02229 -0.04756 0.00959 0.00320 15 1PZ 0.25297 -0.29756 0.20915 -0.29236 -0.29853 16 7 H 1S -0.05369 0.00684 0.03354 0.01102 0.00104 17 8 C 1S -0.05734 0.04471 0.08126 0.01824 -0.04926 18 1PX -0.46770 0.03702 0.47969 -0.03003 -0.34790 19 1PY -0.16027 0.03890 0.14507 0.00645 -0.09850 20 1PZ 0.26461 0.04146 -0.28365 0.02143 0.17995 21 9 H 1S -0.00622 0.09707 -0.01204 0.07274 0.01731 22 10 H 1S 0.04126 -0.00887 -0.00709 0.00187 -0.02127 23 11 C 1S -0.02588 -0.07498 -0.04537 0.07004 -0.05843 24 1PX -0.21605 0.47828 0.21435 -0.48719 0.34848 25 1PY -0.02331 -0.09948 -0.04199 0.06983 -0.05599 26 1PZ 0.10822 -0.18623 -0.09094 0.19699 -0.14646 27 12 H 1S -0.05223 -0.00991 -0.04855 -0.04305 -0.00081 28 13 H 1S -0.07574 -0.02320 -0.04271 -0.03127 0.00192 29 14 C 1S 0.02529 -0.07520 -0.04531 -0.07011 0.05846 30 1PX 0.21976 0.47644 0.21379 0.48723 -0.34844 31 1PY -0.02214 0.10043 0.04228 0.07066 -0.05656 32 1PZ -0.10968 -0.18540 -0.09072 -0.19706 0.14646 33 15 H 1S 0.07559 -0.02380 -0.04278 0.03125 -0.00192 34 16 H 1S 0.05209 -0.01028 -0.04854 0.04302 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18494 0.19365 0.20969 0.21010 0.21629 1 1 C 1S -0.03959 -0.14402 0.02917 -0.01884 -0.14545 2 1PX 0.12981 0.22024 -0.00103 0.00920 0.10891 3 1PY 0.22604 0.08938 0.00202 0.04003 0.40407 4 1PZ 0.02702 0.31182 0.00553 -0.01828 -0.07989 5 2 H 1S 0.07524 -0.20586 -0.01951 0.03872 0.28615 6 3 H 1S -0.24691 0.04557 -0.02665 -0.02814 -0.29814 7 4 C 1S -0.14340 0.07211 0.00627 0.02417 0.24198 8 1PX 0.05669 0.29668 0.00668 0.00119 0.07217 9 1PY 0.56928 0.06251 -0.03696 0.01739 0.15074 10 1PZ 0.04741 0.29514 -0.00631 0.00463 0.06968 11 5 H 1S -0.11078 0.31075 0.01450 -0.02086 -0.16611 12 6 C 1S 0.14341 0.07219 -0.00618 0.02410 0.24201 13 1PX -0.05764 0.29671 -0.00658 0.00118 0.07246 14 1PY 0.56919 -0.06205 -0.03705 -0.01713 -0.15068 15 1PZ -0.04730 0.29522 0.00636 0.00455 0.06973 16 7 H 1S 0.11077 0.31072 -0.01454 -0.02075 -0.16609 17 8 C 1S 0.03956 -0.14403 -0.02926 -0.01857 -0.14549 18 1PX -0.13020 0.22033 0.00109 0.00920 0.10969 19 1PY 0.22581 -0.08911 0.00183 -0.04004 -0.40387 20 1PZ -0.02702 0.31190 -0.00557 -0.01836 -0.07992 21 9 H 1S -0.07520 -0.20588 0.01965 0.03864 0.28611 22 10 H 1S 0.24691 0.04557 0.02652 -0.02838 -0.29811 23 11 C 1S -0.01089 0.00311 -0.20525 -0.02437 -0.01630 24 1PX 0.00019 -0.01143 0.06700 -0.17239 0.00052 25 1PY 0.02358 0.00181 0.62748 -0.02349 -0.01616 26 1PZ -0.00049 -0.00454 -0.02740 -0.39920 0.04777 27 12 H 1S -0.00906 0.00540 -0.16418 0.41295 -0.02799 28 13 H 1S -0.00327 -0.00747 -0.16777 -0.36516 0.06345 29 14 C 1S 0.01087 0.00309 0.20509 -0.02553 -0.01620 30 1PX -0.00025 -0.01141 -0.06920 -0.17195 0.00050 31 1PY 0.02359 -0.00193 0.62751 0.01916 0.01631 32 1PZ 0.00049 -0.00453 0.02464 -0.39940 0.04776 33 15 H 1S 0.00329 -0.00749 0.16554 -0.36624 0.06344 34 16 H 1S 0.00907 0.00534 0.16672 0.41189 -0.02800 26 27 28 29 30 V V V V V Eigenvalues -- 0.21822 0.22492 0.22901 0.23495 0.23825 1 1 C 1S -0.21345 0.16676 0.39960 0.00827 -0.18665 2 1PX 0.23210 0.01958 0.04586 -0.01076 -0.05055 3 1PY 0.03892 -0.11580 0.14275 0.01541 -0.36985 4 1PZ 0.34130 0.15115 0.14479 0.01117 0.00775 5 2 H 1S -0.20133 -0.31410 -0.32112 0.00312 0.02468 6 3 H 1S 0.14853 0.00143 -0.38447 -0.00015 0.43432 7 4 C 1S 0.35235 -0.34020 -0.00625 0.07386 -0.15137 8 1PX 0.24863 0.13165 -0.05826 -0.04258 -0.07890 9 1PY 0.03139 0.05541 -0.03314 0.00473 0.28445 10 1PZ 0.17391 0.15572 -0.08047 -0.07042 -0.10162 11 5 H 1S -0.04832 0.39980 -0.05178 -0.11434 -0.11033 12 6 C 1S -0.35229 0.34014 -0.00617 -0.07382 0.15146 13 1PX -0.24862 -0.13170 -0.05831 0.04259 0.07839 14 1PY 0.03096 0.05526 0.03314 0.00476 0.28448 15 1PZ -0.17389 -0.15569 -0.08052 0.07044 0.10165 16 7 H 1S 0.04831 -0.39972 -0.05183 0.11433 0.11021 17 8 C 1S 0.21340 -0.16682 0.39964 -0.00833 0.18655 18 1PX -0.23201 -0.01935 0.04601 0.01076 0.05119 19 1PY 0.03856 -0.11583 -0.14277 0.01538 -0.36969 20 1PZ -0.34133 -0.15132 0.14476 -0.01116 -0.00779 21 9 H 1S 0.20134 0.31425 -0.32111 -0.00307 -0.02467 22 10 H 1S -0.14855 -0.00145 -0.38453 0.00015 -0.43418 23 11 C 1S -0.00714 0.08912 0.09923 0.47083 -0.02676 24 1PX -0.01918 0.03853 0.02243 0.13191 0.00494 25 1PY 0.00763 -0.02376 0.06794 -0.03085 0.04029 26 1PZ 0.00281 0.01454 -0.01953 0.06229 0.02910 27 12 H 1S 0.00307 -0.07175 -0.07827 -0.40773 -0.02325 28 13 H 1S 0.00446 -0.03605 -0.10351 -0.25315 0.01881 29 14 C 1S 0.00713 -0.08907 0.09924 -0.47070 0.02680 30 1PX 0.01922 -0.03849 0.02253 -0.13190 -0.00499 31 1PY 0.00767 -0.02387 -0.06793 -0.03123 0.04023 32 1PZ -0.00268 -0.01454 -0.01962 -0.06234 -0.02910 33 15 H 1S -0.00433 0.03598 -0.10361 0.25296 -0.01883 34 16 H 1S -0.00318 0.07172 -0.07820 0.40767 0.02318 31 32 33 34 V V V V Eigenvalues -- 0.23972 0.24446 0.24461 0.24928 1 1 C 1S 0.09237 0.00132 0.10165 -0.31171 2 1PX -0.12682 -0.00460 0.04626 -0.02368 3 1PY 0.14312 -0.02432 -0.01130 0.08966 4 1PZ -0.22864 0.01042 0.05695 -0.17361 5 2 H 1S 0.17201 -0.01605 -0.12838 0.38446 6 3 H 1S -0.19912 0.02421 -0.06157 0.10421 7 4 C 1S -0.29816 -0.01266 0.01761 -0.06277 8 1PX 0.06828 -0.01035 -0.03852 0.19805 9 1PY -0.24336 0.02365 0.01499 -0.05195 10 1PZ 0.12813 -0.01401 -0.02861 0.26123 11 5 H 1S 0.39630 -0.01092 -0.05134 0.28375 12 6 C 1S -0.29822 0.01261 0.01770 0.06275 13 1PX 0.06788 0.01027 -0.03859 -0.19789 14 1PY 0.24352 0.02371 -0.01507 -0.05221 15 1PZ 0.12829 0.01399 -0.02877 -0.26125 16 7 H 1S 0.39646 0.01094 -0.05153 -0.28372 17 8 C 1S 0.09246 -0.00109 0.10180 0.31162 18 1PX -0.12649 0.00468 0.04625 0.02342 19 1PY -0.14337 -0.02437 0.01136 0.08962 20 1PZ -0.22870 -0.01041 0.05706 0.17359 21 9 H 1S 0.17195 0.01590 -0.12855 -0.38434 22 10 H 1S -0.19926 -0.02444 -0.06166 -0.10417 23 11 C 1S -0.04520 0.10738 -0.35913 0.06488 24 1PX -0.00373 -0.16406 -0.05183 -0.01038 25 1PY -0.03330 -0.00569 -0.27297 0.01627 26 1PZ 0.00754 -0.45115 0.04780 0.00109 27 12 H 1S 0.04090 0.27128 0.33115 -0.05605 28 13 H 1S 0.04580 -0.42613 0.37439 -0.05682 29 14 C 1S -0.04518 -0.10774 -0.35924 -0.06471 30 1PX -0.00384 0.16399 -0.05260 0.01037 31 1PY 0.03329 -0.00488 0.27287 0.01615 32 1PZ 0.00740 0.45119 0.04718 -0.00112 33 15 H 1S 0.04568 0.42648 0.37406 0.05664 34 16 H 1S 0.04098 -0.27092 0.33161 0.05587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03115 0.98522 3 1PY 0.03052 -0.00303 1.08814 4 1PZ 0.03544 0.02442 -0.04791 1.07116 5 2 H 1S 0.55216 0.24733 -0.30647 0.70754 0.85078 6 3 H 1S 0.55288 0.07208 0.80680 -0.10547 -0.00634 7 4 C 1S 0.29854 -0.33385 -0.25635 -0.27031 0.00167 8 1PX 0.36392 0.19677 -0.34382 -0.51661 -0.02991 9 1PY 0.23913 -0.30635 -0.06703 -0.18115 -0.00610 10 1PZ 0.25175 -0.62763 -0.12823 0.07713 0.00067 11 5 H 1S -0.01270 0.01420 0.00703 0.02010 0.07759 12 6 C 1S -0.00277 0.00240 0.01311 -0.00890 -0.01653 13 1PX 0.00709 0.00221 -0.01878 0.01476 0.03882 14 1PY -0.00748 0.02564 0.01553 0.00070 -0.01705 15 1PZ -0.01580 0.02079 0.00116 -0.01489 -0.03438 16 7 H 1S 0.03982 -0.05910 -0.02672 -0.01999 0.00759 17 8 C 1S -0.03375 -0.04139 0.02942 0.01851 0.00452 18 1PX -0.04135 -0.22927 0.07200 0.12802 0.00084 19 1PY -0.02949 -0.07244 0.02695 0.04471 0.01641 20 1PZ 0.01849 0.12795 -0.04444 -0.11515 0.00243 21 9 H 1S 0.00452 0.00087 -0.01640 0.00242 0.04885 22 10 H 1S 0.01343 0.01323 -0.00995 -0.00218 0.00060 23 11 C 1S 0.01370 0.10895 -0.04812 -0.06671 0.00532 24 1PX -0.13450 -0.39983 0.14868 0.22213 -0.02228 25 1PY 0.01930 0.08542 -0.01712 -0.04975 -0.00137 26 1PZ 0.04801 0.17380 -0.05780 -0.09434 0.01239 27 12 H 1S -0.00043 0.02493 -0.00037 -0.01255 0.00612 28 13 H 1S 0.00667 0.01390 -0.00271 -0.01080 0.00104 29 14 C 1S -0.00427 0.00868 0.00409 -0.01256 -0.00850 30 1PX 0.03246 0.00870 -0.00740 0.01817 0.05383 31 1PY 0.00094 -0.02249 0.01014 0.01457 0.00738 32 1PZ -0.01399 -0.00306 0.00282 -0.00979 -0.01923 33 15 H 1S 0.00882 0.03342 -0.01338 -0.01843 0.00253 34 16 H 1S 0.00896 0.03438 -0.01413 -0.02080 0.00585 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S -0.01343 1.10056 8 1PX -0.01604 -0.05281 1.00959 9 1PY -0.00254 0.02895 -0.02692 0.99304 10 1PZ -0.00266 -0.03460 0.00527 -0.02304 1.05067 11 5 H 1S -0.01991 0.56721 -0.42592 0.37977 -0.56401 12 6 C 1S 0.04892 0.28490 -0.01617 -0.48759 0.03084 13 1PX -0.00314 -0.01699 0.36972 0.01447 -0.24244 14 1PY 0.06704 0.48755 -0.01269 -0.64804 0.01622 15 1PZ 0.00972 0.03093 -0.24235 -0.01682 0.31146 16 7 H 1S -0.01274 -0.01954 0.00765 0.01995 -0.01001 17 8 C 1S 0.01343 -0.00276 0.00708 0.00749 -0.01581 18 1PX 0.01321 0.00243 0.00222 -0.02567 0.02077 19 1PY 0.00997 -0.01311 0.01874 0.01552 -0.00112 20 1PZ -0.00218 -0.00891 0.01477 -0.00068 -0.01488 21 9 H 1S 0.00060 -0.01653 0.03879 0.01712 -0.03439 22 10 H 1S 0.00219 0.04892 -0.00302 -0.06705 0.00970 23 11 C 1S -0.00498 -0.00181 -0.02102 0.00427 0.02368 24 1PX 0.00257 0.00221 -0.00768 -0.00049 0.01320 25 1PY 0.00106 -0.00067 -0.02389 0.00597 0.02098 26 1PZ -0.00026 0.00572 -0.00272 0.00784 0.00325 27 12 H 1S 0.00682 0.00801 -0.03162 0.00792 0.03353 28 13 H 1S 0.00619 0.00072 -0.02822 0.00426 0.02077 29 14 C 1S 0.00903 -0.00624 -0.03931 0.00575 0.02947 30 1PX 0.00541 0.01330 0.21611 -0.02299 -0.17253 31 1PY 0.01367 0.00013 0.02948 -0.00577 -0.02475 32 1PZ -0.00214 -0.00548 -0.08626 0.01101 0.06740 33 15 H 1S -0.00233 0.00161 0.00247 0.00099 -0.00103 34 16 H 1S -0.00197 0.00203 0.00865 -0.00211 -0.00719 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S -0.01954 1.10057 13 1PX 0.00767 -0.05276 1.00953 14 1PY -0.01994 -0.02903 0.02695 0.99313 15 1PZ -0.01000 -0.03461 0.00521 0.02304 1.05071 16 7 H 1S -0.01510 0.56720 -0.42516 -0.38037 -0.56418 17 8 C 1S 0.03982 0.29853 0.36429 -0.23856 0.25174 18 1PX -0.05911 -0.33422 0.19593 0.30689 -0.62774 19 1PY 0.02664 0.25585 0.34439 -0.06601 0.12721 20 1PZ -0.02003 -0.27034 -0.51678 0.18032 0.07689 21 9 H 1S 0.00759 0.00167 -0.02993 0.00604 0.00068 22 10 H 1S -0.01274 -0.01343 -0.01604 0.00251 -0.00266 23 11 C 1S 0.00420 -0.00624 -0.03931 -0.00582 0.02946 24 1PX -0.02528 0.01328 0.21618 0.02341 -0.17256 25 1PY 0.00140 -0.00011 -0.02912 -0.00579 0.02447 26 1PZ 0.00859 -0.00547 -0.08627 -0.01117 0.06740 27 12 H 1S 0.00015 0.00204 0.00863 0.00212 -0.00718 28 13 H 1S 0.00670 0.00161 0.00247 -0.00098 -0.00104 29 14 C 1S 0.00346 -0.00181 -0.02102 -0.00431 0.02367 30 1PX -0.00329 0.00221 -0.00768 0.00047 0.01322 31 1PY -0.00007 0.00068 0.02388 0.00601 -0.02095 32 1PZ 0.00160 0.00571 -0.00271 -0.00784 0.00324 33 15 H 1S 0.00308 0.00072 -0.02825 -0.00432 0.02080 34 16 H 1S 0.00247 0.00802 -0.03159 -0.00798 0.03351 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S -0.01270 1.12398 18 1PX 0.01420 0.03120 0.98516 19 1PY -0.00701 -0.03047 0.00284 1.08813 20 1PZ 0.02011 0.03544 0.02434 0.04795 1.07116 21 9 H 1S 0.07758 0.55216 0.24656 0.30669 0.70771 22 10 H 1S -0.01991 0.55288 0.07344 -0.80666 -0.10565 23 11 C 1S 0.00346 -0.00427 0.00869 -0.00407 -0.01254 24 1PX -0.00329 0.03246 0.00864 0.00737 0.01819 25 1PY 0.00006 -0.00089 0.02250 0.01020 -0.01454 26 1PZ 0.00160 -0.01398 -0.00302 -0.00282 -0.00980 27 12 H 1S 0.00247 0.00897 0.03439 0.01420 -0.02080 28 13 H 1S 0.00308 0.00881 0.03337 0.01343 -0.01840 29 14 C 1S 0.00421 0.01372 0.10893 0.04833 -0.06668 30 1PX -0.02530 -0.13449 -0.39955 -0.14936 0.22189 31 1PY -0.00144 -0.01953 -0.08607 -0.01751 0.05007 32 1PZ 0.00860 0.04802 0.17371 0.05808 -0.09424 33 15 H 1S 0.00669 0.00667 0.01392 0.00273 -0.01082 34 16 H 1S 0.00014 -0.00044 0.02489 0.00042 -0.01253 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S -0.00635 0.86534 23 11 C 1S -0.00850 0.00903 1.11902 24 1PX 0.05385 0.00546 0.01109 1.02283 25 1PY -0.00729 -0.01366 0.05839 0.00967 1.02277 26 1PZ -0.01925 -0.00214 -0.00610 0.03904 -0.00810 27 12 H 1S 0.00584 -0.00197 0.55475 0.38341 0.39911 28 13 H 1S 0.00253 -0.00232 0.55446 -0.14481 0.39621 29 14 C 1S 0.00532 -0.00498 0.30556 -0.07351 -0.49438 30 1PX -0.02225 0.00256 -0.07437 0.66176 -0.05064 31 1PY 0.00133 -0.00106 0.49427 0.05289 -0.64642 32 1PZ 0.01236 -0.00024 0.03013 -0.22476 0.02009 33 15 H 1S 0.00104 0.00619 -0.00745 0.01683 0.01204 34 16 H 1S 0.00610 0.00680 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.59509 0.86254 28 13 H 1S -0.69519 -0.01060 0.85614 29 14 C 1S 0.03040 -0.00971 -0.00744 1.11901 30 1PX -0.22473 0.01901 0.01683 0.01117 1.02287 31 1PY -0.02007 -0.01500 -0.01201 -0.05837 -0.00964 32 1PZ 0.19352 -0.01895 0.00266 -0.00606 0.03898 33 15 H 1S 0.00264 0.07691 -0.02616 0.55445 -0.14398 34 16 H 1S -0.01897 -0.02605 0.07692 0.55474 0.38413 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00821 1.11573 33 15 H 1S -0.39682 -0.69501 0.85613 34 16 H 1S -0.39810 0.59532 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98522 3 1PY 0.00000 0.00000 1.08814 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.85078 6 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 7 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 9 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3 H 1S 0.86533 7 4 C 1S 0.00000 1.10056 8 1PX 0.00000 0.00000 1.00959 9 1PY 0.00000 0.00000 0.00000 0.99304 10 1PZ 0.00000 0.00000 0.00000 0.00000 1.05067 11 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 12 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 13 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 5 H 1S 0.86250 12 6 C 1S 0.00000 1.10057 13 1PX 0.00000 0.00000 1.00953 14 1PY 0.00000 0.00000 0.00000 0.99313 15 1PZ 0.00000 0.00000 0.00000 0.00000 1.05071 16 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 7 H 1S 0.86249 17 8 C 1S 0.00000 1.12398 18 1PX 0.00000 0.00000 0.98516 19 1PY 0.00000 0.00000 0.00000 1.08813 20 1PZ 0.00000 0.00000 0.00000 0.00000 1.07116 21 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 23 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85080 22 10 H 1S 0.00000 0.86534 23 11 C 1S 0.00000 0.00000 1.11902 24 1PX 0.00000 0.00000 0.00000 1.02283 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02277 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11570 27 12 H 1S 0.00000 0.86254 28 13 H 1S 0.00000 0.00000 0.85614 29 14 C 1S 0.00000 0.00000 0.00000 1.11901 30 1PX 0.00000 0.00000 0.00000 0.00000 1.02287 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 1PY 1.02274 32 1PZ 0.00000 1.11573 33 15 H 1S 0.00000 0.00000 0.85613 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98522 3 1PY 1.08814 4 1PZ 1.07116 5 2 H 1S 0.85078 6 3 H 1S 0.86533 7 4 C 1S 1.10056 8 1PX 1.00959 9 1PY 0.99304 10 1PZ 1.05067 11 5 H 1S 0.86250 12 6 C 1S 1.10057 13 1PX 1.00953 14 1PY 0.99313 15 1PZ 1.05071 16 7 H 1S 0.86249 17 8 C 1S 1.12398 18 1PX 0.98516 19 1PY 1.08813 20 1PZ 1.07116 21 9 H 1S 0.85080 22 10 H 1S 0.86534 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11570 27 12 H 1S 0.86254 28 13 H 1S 0.85614 29 14 C 1S 1.11901 30 1PX 1.02287 31 1PY 1.02274 32 1PZ 1.11573 33 15 H 1S 0.85613 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268493 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.850784 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.865333 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.153862 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862498 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.153931 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862494 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.268429 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850796 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.865339 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280317 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862544 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.856137 0.000000 0.000000 0.000000 14 C 0.000000 4.280363 0.000000 0.000000 15 H 0.000000 0.000000 0.856133 0.000000 16 H 0.000000 0.000000 0.000000 0.862549 Mulliken charges: 1 1 C -0.268493 2 H 0.149216 3 H 0.134667 4 C -0.153862 5 H 0.137502 6 C -0.153931 7 H 0.137506 8 C -0.268429 9 H 0.149204 10 H 0.134661 11 C -0.280317 12 H 0.137456 13 H 0.143863 14 C -0.280363 15 H 0.143867 16 H 0.137451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015390 4 C -0.016360 6 C -0.016424 8 C 0.015436 11 C 0.001002 14 C 0.000956 APT charges: 1 1 C -0.219851 2 H 0.122230 3 H 0.154951 4 C -0.194268 5 H 0.154279 6 C -0.194453 7 H 0.154279 8 C -0.219709 9 H 0.122224 10 H 0.154941 11 C -0.303725 12 H 0.150707 13 H 0.135705 14 C -0.303825 15 H 0.135733 16 H 0.150708 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057330 4 C -0.039990 6 C -0.040174 8 C 0.057456 11 C -0.017313 14 C -0.017385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1477 Tot= 0.5518 N-N= 1.440471125843D+02 E-N=-2.461441321975D+02 KE=-2.102704895303D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057666 -1.075211 2 O -0.952666 -0.971427 3 O -0.926213 -0.941257 4 O -0.805968 -0.818327 5 O -0.751850 -0.777570 6 O -0.656493 -0.680201 7 O -0.619267 -0.613092 8 O -0.588269 -0.586497 9 O -0.530482 -0.499584 10 O -0.512341 -0.489801 11 O -0.501747 -0.505149 12 O -0.462270 -0.453803 13 O -0.461056 -0.480600 14 O -0.440237 -0.447722 15 O -0.429253 -0.457700 16 O -0.327549 -0.360855 17 O -0.325336 -0.354729 18 V 0.017314 -0.260071 19 V 0.030665 -0.254560 20 V 0.098256 -0.218325 21 V 0.184944 -0.168039 22 V 0.193652 -0.188133 23 V 0.209691 -0.151708 24 V 0.210100 -0.237059 25 V 0.216289 -0.211606 26 V 0.218222 -0.178903 27 V 0.224916 -0.243693 28 V 0.229008 -0.244547 29 V 0.234949 -0.245868 30 V 0.238250 -0.189013 31 V 0.239725 -0.207086 32 V 0.244456 -0.201742 33 V 0.244613 -0.228606 34 V 0.249276 -0.209645 Total kinetic energy from orbitals=-2.102704895303D+01 Exact polarizability: 62.759 -0.006 67.156 6.718 0.006 33.556 Approx polarizability: 52.477 -0.008 60.151 7.646 0.006 24.970 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -948.4836 -3.4511 -1.4566 -0.1354 -0.0061 2.0048 Low frequencies --- 5.3665 145.1213 200.5500 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5149237 4.9010415 3.6316129 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -948.4836 145.1212 200.5500 Red. masses -- 6.8314 2.0456 4.7244 Frc consts -- 3.6209 0.0254 0.1120 IR Inten -- 15.7400 0.5781 2.1963 Atom AN X Y Z X Y Z X Y Z 1 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 0.24 -0.15 -0.10 2 1 -0.25 0.07 0.17 0.10 -0.12 0.02 0.03 -0.10 -0.01 3 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 0.26 -0.14 -0.10 4 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 0.12 -0.08 -0.06 5 1 -0.10 0.05 0.13 0.00 0.08 0.10 0.22 -0.04 -0.12 6 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 -0.12 -0.08 0.06 7 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 -0.22 -0.04 0.12 8 6 0.33 0.09 -0.09 -0.07 -0.05 -0.05 -0.24 -0.15 0.10 9 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 -0.03 -0.10 0.01 10 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 -0.26 -0.14 0.10 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 -0.02 0.21 0.09 12 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 0.09 0.09 0.12 13 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 0.17 0.30 0.09 14 6 -0.31 -0.14 0.12 0.07 0.04 0.16 0.01 0.21 -0.09 15 1 0.19 0.05 -0.08 0.20 -0.21 0.30 -0.17 0.30 -0.09 16 1 0.19 0.05 -0.08 0.02 0.28 0.37 -0.09 0.09 -0.12 4 5 6 A A A Frequencies -- 272.3451 355.0774 406.8821 Red. masses -- 2.6566 2.7483 2.0297 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4121 0.6346 1.2535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.07 0.16 -0.02 0.22 -0.01 0.05 -0.01 -0.06 2 1 -0.12 -0.22 0.14 -0.02 0.47 0.07 0.28 0.02 -0.13 3 1 -0.03 -0.06 0.35 -0.09 0.21 -0.26 -0.06 0.00 -0.09 4 6 0.14 0.00 -0.09 0.13 0.00 0.04 -0.11 -0.03 0.12 5 1 0.33 0.04 -0.21 0.19 -0.11 -0.10 -0.39 0.01 0.36 6 6 0.14 0.00 -0.09 0.13 0.00 0.04 0.11 -0.03 -0.12 7 1 0.33 -0.04 -0.21 0.19 0.11 -0.10 0.39 0.01 -0.36 8 6 -0.03 0.07 0.16 -0.02 -0.22 -0.01 -0.05 -0.01 0.06 9 1 -0.13 0.22 0.14 -0.02 -0.47 0.07 -0.29 0.02 0.13 10 1 -0.03 0.06 0.35 -0.09 -0.21 -0.26 0.06 0.00 0.09 11 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 0.11 0.03 -0.02 12 1 -0.03 0.01 -0.13 -0.09 -0.01 -0.01 0.17 -0.03 -0.01 13 1 -0.20 0.00 -0.06 -0.09 -0.01 -0.01 0.18 0.06 -0.01 14 6 -0.10 0.00 -0.07 -0.11 0.00 0.00 -0.11 0.03 0.02 15 1 -0.20 0.00 -0.06 -0.09 0.01 -0.01 -0.18 0.06 0.01 16 1 -0.03 -0.01 -0.13 -0.09 0.01 -0.01 -0.17 -0.03 0.01 7 8 9 A A A Frequencies -- 467.5364 592.4236 662.0136 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5608 3.2307 5.9870 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.02 -0.08 0.03 0.09 0.07 0.01 -0.01 0.01 2 1 0.01 0.13 0.00 0.10 0.48 0.17 -0.02 -0.02 0.02 3 1 0.09 0.02 -0.17 -0.14 0.08 -0.30 0.02 -0.01 0.02 4 6 -0.08 0.04 0.07 0.12 -0.13 0.13 0.00 0.00 0.02 5 1 -0.25 0.07 0.22 0.22 -0.04 0.08 0.03 0.00 -0.01 6 6 0.08 0.04 -0.07 -0.12 -0.13 -0.13 0.00 0.00 0.02 7 1 0.25 0.07 -0.22 -0.22 -0.05 -0.08 0.03 0.00 -0.01 8 6 -0.09 0.02 0.08 -0.03 0.09 -0.07 0.01 0.01 0.01 9 1 -0.01 0.13 0.00 -0.10 0.48 -0.17 -0.02 0.02 0.02 10 1 -0.09 0.02 0.17 0.14 0.08 0.30 0.02 0.01 0.02 11 6 -0.27 -0.07 0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 12 1 -0.29 -0.06 0.14 0.00 0.00 -0.01 -0.41 -0.08 0.29 13 1 -0.29 -0.05 0.11 -0.04 -0.01 0.00 0.47 0.08 -0.08 14 6 0.27 -0.07 -0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 15 1 0.29 -0.05 -0.11 0.04 -0.01 0.00 0.47 -0.07 -0.08 16 1 0.30 -0.06 -0.14 0.00 0.00 0.01 -0.41 0.08 0.29 10 11 12 A A A Frequencies -- 712.9480 796.7996 863.1661 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7870 0.0022 9.0551 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.02 -0.02 -0.03 0.03 0.00 0.00 0.00 2 1 0.29 -0.16 -0.18 -0.36 0.14 0.20 0.02 0.01 -0.01 3 1 -0.32 0.10 0.31 0.40 -0.11 -0.33 0.00 0.00 0.00 4 6 0.05 0.01 -0.03 -0.07 0.02 0.03 -0.01 0.00 0.00 5 1 -0.28 0.02 0.24 0.05 0.01 -0.06 0.03 0.00 -0.03 6 6 0.05 -0.01 -0.03 0.07 0.02 -0.03 -0.01 0.00 0.00 7 1 -0.28 -0.03 0.24 -0.05 0.01 0.06 0.03 0.00 -0.03 8 6 0.01 -0.04 -0.02 0.02 -0.03 -0.03 0.00 0.00 0.00 9 1 0.29 0.16 -0.18 0.36 0.14 -0.20 0.02 -0.01 -0.01 10 1 -0.32 -0.10 0.31 -0.40 -0.11 0.33 0.00 0.00 0.00 11 6 -0.03 0.00 0.02 0.02 0.01 -0.01 -0.01 0.00 -0.03 12 1 -0.04 -0.01 0.04 0.06 0.02 -0.04 0.22 -0.42 0.16 13 1 0.01 0.02 0.02 0.03 -0.02 -0.03 -0.04 0.42 0.26 14 6 -0.03 0.00 0.02 -0.02 0.01 0.01 -0.01 0.00 -0.03 15 1 0.01 -0.02 0.02 -0.03 -0.02 0.03 -0.04 -0.42 0.26 16 1 -0.04 0.01 0.04 -0.06 0.02 0.04 0.22 0.42 0.16 13 14 15 A A A Frequencies -- 898.0295 924.2204 927.0744 Red. masses -- 1.2697 1.1337 1.0662 Frc consts -- 0.6033 0.5706 0.5399 IR Inten -- 8.8653 26.8025 0.8781 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 2 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 3 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 4 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 5 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 6 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 7 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 8 6 0.03 -0.01 -0.05 -0.01 -0.04 0.01 0.00 0.00 0.00 9 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 10 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 13 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 14 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 15 1 -0.24 0.01 0.07 -0.09 -0.02 0.03 0.46 0.02 -0.13 16 1 -0.21 -0.03 0.10 -0.07 0.02 0.05 -0.45 -0.02 0.25 16 17 18 A A A Frequencies -- 954.6872 973.5468 1035.6163 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4540 2.0747 0.7622 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 2 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 3 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 4 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 5 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 6 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 7 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 8 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 9 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 10 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 13 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 14 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 15 1 0.21 0.02 -0.07 -0.04 0.01 0.00 0.29 0.10 -0.10 16 1 0.21 0.02 -0.10 0.00 -0.02 -0.01 0.28 0.05 -0.16 19 20 21 A A A Frequencies -- 1047.8369 1092.3077 1092.6840 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1538 111.5339 2.0003 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.10 -0.04 -0.06 0.02 0.05 0.06 -0.03 -0.04 2 1 -0.15 -0.31 -0.10 0.33 -0.05 -0.11 -0.32 0.14 0.15 3 1 0.39 0.05 0.28 0.25 -0.04 -0.15 -0.32 0.03 0.10 4 6 0.01 -0.06 0.07 0.00 0.02 -0.02 -0.01 0.02 0.00 5 1 0.04 -0.20 -0.06 0.00 0.06 0.00 0.00 0.08 0.04 6 6 -0.01 -0.06 -0.07 0.00 -0.02 -0.02 0.01 0.02 0.00 7 1 -0.04 -0.20 0.06 0.00 -0.06 0.00 0.00 0.08 -0.04 8 6 -0.01 0.10 0.04 -0.06 -0.02 0.05 -0.06 -0.03 0.04 9 1 0.15 -0.31 0.10 0.33 0.05 -0.11 0.32 0.14 -0.15 10 1 -0.39 0.05 -0.28 0.25 0.04 -0.15 0.32 0.03 -0.10 11 6 0.03 0.00 -0.01 -0.05 0.01 0.02 0.09 -0.01 -0.02 12 1 -0.13 0.02 0.08 0.31 -0.07 -0.16 -0.26 0.09 0.13 13 1 -0.20 0.04 0.05 0.36 -0.08 -0.11 -0.34 0.01 0.07 14 6 -0.03 0.00 0.01 -0.05 -0.01 0.02 -0.09 -0.01 0.02 15 1 0.20 0.04 -0.05 0.36 0.08 -0.11 0.34 0.01 -0.07 16 1 0.13 0.02 -0.08 0.30 0.07 -0.16 0.26 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4295 1176.4495 1247.8459 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2344 0.8774 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.03 0.04 0.02 -0.05 0.00 -0.05 2 1 0.07 -0.04 -0.04 0.04 0.17 0.05 -0.12 -0.20 -0.10 3 1 0.03 0.00 -0.02 0.04 0.06 0.14 -0.03 -0.01 -0.08 4 6 0.00 0.00 0.00 -0.06 0.07 -0.04 0.01 -0.03 0.02 5 1 0.01 -0.01 -0.01 0.20 0.60 0.13 0.26 0.55 0.21 6 6 0.00 0.00 0.00 -0.06 -0.07 -0.04 -0.01 -0.03 -0.02 7 1 -0.01 -0.01 0.01 0.20 -0.60 0.13 -0.26 0.55 -0.21 8 6 0.01 0.00 0.00 0.03 -0.04 0.02 0.05 0.00 0.05 9 1 -0.07 -0.04 0.04 0.04 -0.17 0.05 0.12 -0.20 0.10 10 1 -0.03 0.00 0.02 0.04 -0.06 0.14 0.03 -0.01 0.08 11 6 0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.14 0.46 -0.12 -0.05 0.01 0.03 0.04 0.00 -0.03 13 1 0.03 -0.44 -0.17 -0.04 0.00 0.01 0.01 0.01 0.01 14 6 -0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 15 1 -0.03 -0.44 0.17 -0.04 0.00 0.01 -0.01 0.01 -0.01 16 1 0.14 0.46 0.12 -0.05 -0.01 0.03 -0.04 0.00 0.03 25 26 27 A A A Frequencies -- 1298.0750 1306.1306 1324.1651 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1913 0.3224 23.8713 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 2 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 3 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 4 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 6 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 7 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 8 6 0.02 0.01 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 9 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 10 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 13 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 14 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 15 1 -0.02 0.01 0.00 0.11 -0.44 0.22 0.15 -0.41 0.26 16 1 -0.03 0.00 0.02 -0.08 -0.43 -0.23 -0.07 -0.39 -0.28 28 29 30 A A A Frequencies -- 1328.2315 1388.6993 1443.9523 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6790 15.5376 1.3770 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.03 0.10 0.07 0.12 -0.03 0.08 0.06 2 1 0.15 0.44 0.09 -0.01 -0.32 -0.01 0.25 -0.08 -0.09 3 1 0.26 0.00 0.42 -0.25 0.06 -0.41 0.24 0.02 0.05 4 6 -0.02 -0.03 -0.03 -0.07 0.12 -0.06 -0.05 -0.21 -0.04 5 1 0.06 0.17 0.05 -0.15 -0.18 -0.18 0.09 0.03 -0.01 6 6 0.02 -0.03 0.03 -0.07 -0.12 -0.07 -0.05 0.21 -0.04 7 1 -0.06 0.17 -0.05 -0.15 0.18 -0.18 0.09 -0.03 -0.01 8 6 0.03 -0.02 0.03 0.10 -0.07 0.12 -0.03 -0.08 0.06 9 1 -0.15 0.44 -0.09 -0.01 0.32 -0.01 0.25 0.08 -0.09 10 1 -0.26 -0.01 -0.42 -0.25 -0.06 -0.41 0.24 -0.02 0.05 11 6 0.00 0.00 0.00 0.02 0.04 -0.01 0.07 0.26 -0.03 12 1 0.00 0.00 0.01 -0.05 -0.02 0.08 -0.14 -0.04 0.31 13 1 0.00 -0.02 -0.01 -0.08 -0.03 -0.02 -0.30 -0.06 -0.12 14 6 0.00 0.00 0.00 0.02 -0.04 -0.01 0.07 -0.26 -0.03 15 1 0.00 -0.02 0.01 -0.08 0.03 -0.02 -0.30 0.05 -0.12 16 1 0.00 0.00 -0.01 -0.05 0.02 0.08 -0.14 0.04 0.31 31 32 33 A A A Frequencies -- 1605.8442 1609.6565 2704.6870 Red. masses -- 8.9514 7.0474 1.0872 Frc consts -- 13.6003 10.7583 4.6859 IR Inten -- 1.6022 0.1674 0.7449 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 2 1 -0.11 0.14 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 3 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 4 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 5 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 6 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 7 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 8 6 -0.12 0.15 -0.13 0.20 -0.18 0.20 0.00 -0.01 -0.01 9 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 10 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 11 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 13 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 14 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 15 1 -0.08 0.00 -0.19 0.00 -0.02 0.02 -0.06 -0.26 -0.39 16 1 0.11 0.01 0.18 -0.05 -0.03 0.02 -0.24 0.27 -0.33 34 35 36 A A A Frequencies -- 2708.7047 2711.7489 2735.8122 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4373 10.0227 86.9688 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 2 1 0.18 -0.16 0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 3 1 -0.05 -0.36 0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 4 6 0.01 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 5 1 -0.09 0.08 -0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 6 6 0.01 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 7 1 -0.09 -0.08 -0.11 0.11 0.10 0.14 0.02 0.02 0.02 8 6 -0.01 -0.04 -0.04 0.01 0.04 0.04 0.00 0.00 0.00 9 1 0.18 0.16 0.53 -0.16 -0.16 -0.49 -0.01 -0.01 -0.03 10 1 -0.05 0.36 0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 1 -0.03 -0.03 -0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 13 1 0.00 0.02 -0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 14 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 15 1 0.00 -0.02 -0.02 -0.01 -0.07 -0.10 -0.06 -0.27 -0.39 16 1 -0.03 0.03 -0.04 -0.06 0.07 -0.09 -0.24 0.29 -0.34 37 38 39 A A A Frequencies -- 2752.0814 2758.4273 2762.5910 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8955 90.7008 28.0982 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 2 1 0.04 -0.03 0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 3 1 -0.02 -0.16 0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 4 6 -0.03 0.03 -0.03 0.01 -0.01 0.02 0.00 0.00 0.00 5 1 0.37 -0.32 0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 6 6 0.03 0.03 0.03 0.01 0.01 0.02 0.00 0.00 0.00 7 1 -0.37 -0.32 -0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 8 6 0.00 0.02 0.01 0.00 0.02 0.00 0.01 -0.03 0.02 9 1 -0.04 -0.03 -0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 10 1 0.02 -0.16 -0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 1 -0.01 -0.01 -0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 13 1 0.01 -0.02 0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 14 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 15 1 -0.01 -0.02 -0.04 0.07 0.21 0.36 -0.04 -0.13 -0.21 16 1 0.01 -0.01 0.02 -0.19 0.20 -0.28 0.11 -0.12 0.16 40 41 42 A A A Frequencies -- 2763.7511 2771.6697 2774.1285 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8182 4.7522 4.7721 IR Inten -- 118.1428 24.7758 141.0030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.03 -0.02 -0.01 -0.01 -0.01 2 1 0.07 -0.07 0.20 0.09 -0.12 0.29 0.06 -0.07 0.19 3 1 0.01 0.10 -0.01 0.06 0.51 -0.05 0.03 0.26 -0.03 4 6 -0.03 0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.34 -0.29 0.42 -0.04 0.03 -0.04 0.04 -0.03 0.05 6 6 -0.03 -0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 7 1 0.34 0.29 0.42 -0.04 -0.03 -0.04 -0.04 -0.03 -0.05 8 6 -0.01 0.00 -0.02 -0.01 0.03 -0.02 0.01 -0.01 0.01 9 1 0.07 0.07 0.20 0.09 0.12 0.29 -0.06 -0.07 -0.19 10 1 0.01 -0.10 -0.01 0.06 -0.51 -0.05 -0.03 0.26 0.03 11 6 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.00 12 1 -0.07 -0.07 -0.11 0.12 0.13 0.18 0.21 0.22 0.31 13 1 0.03 -0.10 0.17 -0.04 0.12 -0.20 -0.07 0.22 -0.37 14 6 0.00 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.04 0.00 15 1 0.03 0.10 0.16 -0.04 -0.12 -0.20 0.07 0.22 0.37 16 1 -0.07 0.07 -0.11 0.12 -0.13 0.18 -0.21 0.22 -0.31 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24126 466.81198 734.94921 X 0.99964 -0.00036 0.02686 Y 0.00036 1.00000 0.00002 Z -0.02686 -0.00001 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21113 0.18554 0.11785 Rotational constants (GHZ): 4.39922 3.86610 2.45560 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.5 (Joules/Mol) 81.09381 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.80 288.55 391.84 510.88 585.41 (Kelvin) 672.68 852.36 952.49 1025.77 1146.42 1241.90 1292.06 1329.75 1333.85 1373.58 1400.71 1490.02 1507.60 1571.59 1572.13 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.52 2310.45 2315.93 3891.44 3897.22 3901.60 3936.22 3959.63 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.507 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.814 11.932 Vibration 1 0.617 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.744 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128946D-45 -45.889593 -105.664692 Total V=0 0.356873D+14 13.552514 31.205816 Vib (Bot) 0.328507D-58 -58.483456 -134.663134 Vib (Bot) 1 0.139918D+01 0.145872 0.335883 Vib (Bot) 2 0.994033D+00 -0.002599 -0.005985 Vib (Bot) 3 0.708769D+00 -0.149495 -0.344226 Vib (Bot) 4 0.517883D+00 -0.285768 -0.658005 Vib (Bot) 5 0.435836D+00 -0.360677 -0.830488 Vib (Bot) 6 0.361520D+00 -0.441867 -1.017437 Vib (Bot) 7 0.254011D+00 -0.595148 -1.370378 Vib (V=0) 0.909182D+01 0.958651 2.207375 Vib (V=0) 1 0.198583D+01 0.297942 0.686037 Vib (V=0) 2 0.161270D+01 0.207554 0.477910 Vib (V=0) 3 0.136738D+01 0.135890 0.312899 Vib (V=0) 4 0.121986D+01 0.086311 0.198739 Vib (V=0) 5 0.116329D+01 0.065688 0.151252 Vib (V=0) 6 0.111701D+01 0.048056 0.110652 Vib (V=0) 7 0.106082D+01 0.025643 0.059044 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134297D+06 5.128066 11.807808 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000033899 -0.000013569 -0.000010630 2 1 -0.000020699 0.000004206 0.000015531 3 1 -0.000000613 -0.000002277 -0.000005719 4 6 0.000029824 0.000036798 0.000017675 5 1 -0.000002069 0.000001909 0.000002491 6 6 0.000027039 -0.000042531 0.000017759 7 1 -0.000004098 -0.000002408 0.000004302 8 6 -0.000034162 0.000012856 -0.000013280 9 1 -0.000006875 -0.000001169 0.000004423 10 1 -0.000002070 0.000000506 -0.000000928 11 6 0.000007573 -0.000044602 -0.000008143 12 1 0.000016724 -0.000003571 -0.000009247 13 1 0.000008588 0.000002273 0.000000892 14 6 0.000003025 0.000052944 -0.000010529 15 1 0.000009574 -0.000000253 -0.000001286 16 1 0.000002139 -0.000001111 -0.000003309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052944 RMS 0.000017574 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000041350 RMS 0.000007919 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 --- -0.09125 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02867 0.03190 Eigenvalues --- 0.03911 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09888 Eigenvalues --- 0.10821 0.10937 0.12412 0.21575 0.22378 Eigenvalues --- 0.24866 0.26005 0.26487 0.26986 0.27082 Eigenvalues --- 0.27194 0.27698 0.27824 0.39937 0.54358 Eigenvalues --- 0.55799 0.63929 Eigenvectors required to have negative eigenvalues: R13 R4 D20 D23 D4 1 -0.56913 -0.51740 0.21228 0.19266 -0.17148 A6 R8 R17 D3 R10 1 -0.16757 -0.15588 0.15365 -0.15360 0.13785 Angle between quadratic step and forces= 74.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023793 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05139 0.00000 0.00000 0.00002 0.00002 2.05141 R2 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R3 2.60740 -0.00004 0.00000 -0.00002 -0.00002 2.60738 R4 3.99635 0.00001 0.00000 -0.00009 -0.00009 3.99626 R5 4.40754 0.00001 0.00000 0.00085 0.00084 4.40839 R6 4.29855 0.00001 0.00000 0.00132 0.00132 4.29987 R7 2.05917 0.00000 0.00000 0.00000 0.00000 2.05918 R8 2.66659 0.00002 0.00000 0.00002 0.00002 2.66661 R9 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R10 2.60742 -0.00004 0.00000 -0.00004 -0.00004 2.60738 R11 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R12 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R13 3.99623 0.00002 0.00000 0.00003 0.00003 3.99626 R14 4.40807 0.00001 0.00000 0.00032 0.00032 4.40839 R15 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R16 2.04719 0.00000 0.00000 0.00001 0.00001 2.04720 R17 2.61118 -0.00004 0.00000 -0.00004 -0.00004 2.61114 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 A1 1.97861 0.00000 0.00000 0.00001 0.00001 1.97862 A2 2.12526 0.00000 0.00000 -0.00006 -0.00006 2.12521 A3 2.11119 0.00000 0.00000 -0.00006 -0.00006 2.11113 A4 1.78152 0.00000 0.00000 -0.00018 -0.00018 1.78134 A5 1.74402 0.00000 0.00000 -0.00001 -0.00001 1.74401 A6 1.42025 0.00000 0.00000 -0.00030 -0.00030 1.41994 A7 2.09686 0.00000 0.00000 -0.00001 -0.00001 2.09686 A8 2.10682 0.00000 0.00000 0.00002 0.00002 2.10684 A9 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A10 2.06544 0.00000 0.00000 0.00002 0.00002 2.06545 A11 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A12 2.09685 0.00000 0.00000 0.00001 0.00001 2.09686 A13 2.12520 0.00000 0.00000 0.00000 0.00000 2.12521 A14 2.11115 0.00000 0.00000 -0.00002 -0.00002 2.11113 A15 1.74413 0.00000 0.00000 -0.00012 -0.00012 1.74401 A16 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A17 1.78129 0.00000 0.00000 0.00005 0.00005 1.78134 A18 1.56364 0.00000 0.00000 0.00037 0.00037 1.56401 A19 1.57207 0.00000 0.00000 0.00002 0.00002 1.57209 A20 1.91792 0.00000 0.00000 -0.00002 -0.00002 1.91790 A21 2.04307 0.00000 0.00000 -0.00011 -0.00011 2.04297 A22 1.72096 0.00000 0.00000 0.00017 0.00017 1.72113 A23 1.99336 0.00000 0.00000 -0.00011 -0.00011 1.99325 A24 2.11019 0.00000 0.00000 -0.00006 -0.00006 2.11013 A25 2.10571 0.00000 0.00000 0.00003 0.00003 2.10574 A26 1.91787 0.00000 0.00000 0.00003 0.00003 1.91790 A27 1.57189 0.00000 0.00000 0.00019 0.00019 1.57209 A28 1.56408 0.00000 0.00000 -0.00007 -0.00007 1.56401 A29 1.72123 0.00000 0.00000 -0.00010 -0.00010 1.72113 A30 2.04277 0.00000 0.00000 0.00019 0.00019 2.04296 A31 1.28227 0.00000 0.00000 0.00008 0.00008 1.28235 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11012 0.00000 0.00000 0.00001 0.00001 2.11013 A34 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 D1 -1.38472 0.00000 0.00000 -0.00021 -0.00021 -1.38493 D2 2.14204 0.00000 0.00000 0.00010 0.00010 2.14214 D3 2.74000 0.00000 0.00000 -0.00047 -0.00047 2.73953 D4 -0.58382 0.00000 0.00000 -0.00043 -0.00043 -0.58425 D5 0.01235 0.00000 0.00000 -0.00016 -0.00016 0.01219 D6 2.97171 0.00000 0.00000 -0.00011 -0.00011 2.97159 D7 -1.91881 0.00000 0.00000 0.00010 0.00010 -1.91871 D8 1.04055 0.00000 0.00000 0.00014 0.00014 1.04069 D9 1.04933 0.00000 0.00000 0.00038 0.00038 1.04971 D10 -0.94403 0.00000 0.00000 0.00049 0.00049 -0.94354 D11 -3.08831 0.00000 0.00000 0.00046 0.00046 -3.08785 D12 -3.05468 0.00000 0.00000 0.00024 0.00024 -3.05445 D13 1.23514 0.00000 0.00000 0.00035 0.00035 1.23549 D14 -0.90914 0.00000 0.00000 0.00032 0.00032 -0.90882 D15 2.15261 0.00000 0.00000 0.00043 0.00043 2.15304 D16 -2.96233 0.00000 0.00000 -0.00028 -0.00028 -2.96261 D17 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D18 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D19 2.96279 0.00000 0.00000 -0.00018 -0.00018 2.96261 D20 0.58407 0.00000 0.00000 0.00018 0.00018 0.58425 D21 -2.97168 0.00000 0.00000 0.00009 0.00009 -2.97159 D22 -1.04075 0.00000 0.00000 0.00006 0.00006 -1.04069 D23 -2.73977 0.00000 0.00000 0.00024 0.00024 -2.73953 D24 -0.01234 0.00000 0.00000 0.00015 0.00015 -0.01219 D25 1.91859 0.00000 0.00000 0.00013 0.00013 1.91871 D26 0.90844 0.00000 0.00000 0.00038 0.00038 0.90882 D27 -1.23577 0.00000 0.00000 0.00028 0.00028 -1.23549 D28 3.05408 0.00000 0.00000 0.00036 0.00036 3.05444 D29 3.08752 0.00000 0.00000 0.00034 0.00034 3.08785 D30 0.94330 0.00000 0.00000 0.00023 0.00023 0.94354 D31 -1.05003 0.00000 0.00000 0.00032 0.00032 -1.04971 D32 0.00043 0.00000 0.00000 -0.00043 -0.00043 0.00000 D33 -0.45645 0.00000 0.00000 -0.00033 -0.00033 -0.45678 D34 1.78863 0.00000 0.00000 -0.00016 -0.00016 1.78847 D35 -1.78006 0.00000 0.00000 -0.00036 -0.00036 -1.78043 D36 0.45721 0.00000 0.00000 -0.00043 -0.00043 0.45678 D37 0.00033 0.00000 0.00000 -0.00033 -0.00033 0.00000 D38 2.24541 0.00000 0.00000 -0.00016 -0.00016 2.24525 D39 -1.32328 0.00000 0.00000 -0.00036 -0.00036 -1.32365 D40 1.78044 0.00000 0.00000 -0.00001 -0.00001 1.78043 D41 1.32356 0.00000 0.00000 0.00009 0.00009 1.32365 D42 -2.71455 0.00001 0.00000 0.00026 0.00026 -2.71429 D43 -0.00006 0.00000 0.00000 0.00006 0.00006 0.00000 D44 -1.78801 0.00000 0.00000 -0.00045 -0.00045 -1.78847 D45 -2.24490 0.00000 0.00000 -0.00035 -0.00035 -2.24525 D46 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D47 2.71468 0.00000 0.00000 -0.00039 -0.00039 2.71429 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000968 0.001800 YES RMS Displacement 0.000238 0.001200 YES Predicted change in Energy=-2.875020D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0855 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3798 -DE/DX = 0.0 ! ! R4 R(1,11) 2.1148 -DE/DX = 0.0 ! ! R5 R(2,11) 2.3324 -DE/DX = 0.0 ! ! R6 R(2,12) 2.2747 -DE/DX = 0.0 ! ! R7 R(4,5) 1.0897 -DE/DX = 0.0 ! ! R8 R(4,6) 1.4111 -DE/DX = 0.0 ! ! R9 R(6,7) 1.0897 -DE/DX = 0.0 ! ! R10 R(6,8) 1.3798 -DE/DX = 0.0 ! ! R11 R(8,9) 1.0856 -DE/DX = 0.0 ! ! R12 R(8,10) 1.0819 -DE/DX = 0.0 ! ! R13 R(8,14) 2.1147 -DE/DX = 0.0 ! ! R14 R(9,14) 2.3326 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0828 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0833 -DE/DX = 0.0 ! ! R17 R(11,14) 1.3818 -DE/DX = 0.0 ! ! R18 R(14,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(14,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.3658 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7686 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.9622 -DE/DX = 0.0 ! ! A4 A(3,1,11) 102.0738 -DE/DX = 0.0 ! ! A5 A(4,1,11) 99.9251 -DE/DX = 0.0 ! ! A6 A(1,2,12) 81.3741 -DE/DX = 0.0 ! ! A7 A(1,4,5) 120.1415 -DE/DX = 0.0 ! ! A8 A(1,4,6) 120.7118 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.3422 -DE/DX = 0.0 ! ! A10 A(4,6,7) 118.3407 -DE/DX = 0.0 ! ! A11 A(4,6,8) 120.714 -DE/DX = 0.0 ! ! A12 A(7,6,8) 120.1406 -DE/DX = 0.0 ! ! A13 A(6,8,9) 121.7652 -DE/DX = 0.0 ! ! A14 A(6,8,10) 120.9598 -DE/DX = 0.0 ! ! A15 A(6,8,14) 99.9311 -DE/DX = 0.0 ! ! A16 A(9,8,10) 113.3671 -DE/DX = 0.0 ! ! A17 A(10,8,14) 102.0603 -DE/DX = 0.0 ! ! A18 A(1,11,12) 89.59 -DE/DX = 0.0 ! ! A19 A(1,11,13) 90.0729 -DE/DX = 0.0 ! ! A20 A(1,11,14) 109.8885 -DE/DX = 0.0 ! ! A21 A(2,11,13) 117.0595 -DE/DX = 0.0 ! ! A22 A(2,11,14) 98.6038 -DE/DX = 0.0 ! ! A23 A(12,11,13) 114.2111 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.9051 -DE/DX = 0.0 ! ! A25 A(13,11,14) 120.6485 -DE/DX = 0.0 ! ! A26 A(8,14,11) 109.8856 -DE/DX = 0.0 ! ! A27 A(8,14,15) 90.0627 -DE/DX = 0.0 ! ! A28 A(8,14,16) 89.6152 -DE/DX = 0.0 ! ! A29 A(9,14,11) 98.6194 -DE/DX = 0.0 ! ! A30 A(9,14,15) 117.0424 -DE/DX = 0.0 ! ! A31 A(9,14,16) 73.4687 -DE/DX = 0.0 ! ! A32 A(11,14,15) 120.6495 -DE/DX = 0.0 ! ! A33 A(11,14,16) 120.9012 -DE/DX = 0.0 ! ! A34 A(15,14,16) 114.2093 -DE/DX = 0.0 ! ! D1 D(3,1,2,12) -79.3387 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) 122.7298 -DE/DX = 0.0 ! ! D3 D(2,1,4,5) 156.9906 -DE/DX = 0.0 ! ! D4 D(2,1,4,6) -33.4505 -DE/DX = 0.0 ! ! D5 D(3,1,4,5) 0.7075 -DE/DX = 0.0 ! ! D6 D(3,1,4,6) 170.2664 -DE/DX = 0.0 ! ! D7 D(11,1,4,5) -109.9399 -DE/DX = 0.0 ! ! D8 D(11,1,4,6) 59.619 -DE/DX = 0.0 ! ! D9 D(3,1,11,12) 60.1223 -DE/DX = 0.0 ! ! D10 D(3,1,11,13) -54.0889 -DE/DX = 0.0 ! ! D11 D(3,1,11,14) -176.9473 -DE/DX = 0.0 ! ! D12 D(4,1,11,12) -175.0205 -DE/DX = 0.0 ! ! D13 D(4,1,11,13) 70.7683 -DE/DX = 0.0 ! ! D14 D(4,1,11,14) -52.0901 -DE/DX = 0.0 ! ! D15 D(1,2,11,12) 123.3355 -DE/DX = 0.0 ! ! D16 D(1,4,6,7) -169.7292 -DE/DX = 0.0 ! ! D17 D(1,4,6,8) 0.0126 -DE/DX = 0.0 ! ! D18 D(5,4,6,7) 0.0136 -DE/DX = 0.0 ! ! D19 D(5,4,6,8) 169.7554 -DE/DX = 0.0 ! ! D20 D(4,6,8,9) 33.465 -DE/DX = 0.0 ! ! D21 D(4,6,8,10) -170.2648 -DE/DX = 0.0 ! ! D22 D(4,6,8,14) -59.6308 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -156.9772 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) -0.707 -DE/DX = 0.0 ! ! D25 D(7,6,8,14) 109.927 -DE/DX = 0.0 ! ! D26 D(6,8,14,11) 52.0498 -DE/DX = 0.0 ! ! D27 D(6,8,14,15) -70.8045 -DE/DX = 0.0 ! ! D28 D(6,8,14,16) 174.986 -DE/DX = 0.0 ! ! D29 D(10,8,14,11) 176.9017 -DE/DX = 0.0 ! ! D30 D(10,8,14,15) 54.0474 -DE/DX = 0.0 ! ! D31 D(10,8,14,16) -60.1621 -DE/DX = 0.0 ! ! D32 D(1,11,14,8) 0.0247 -DE/DX = 0.0 ! ! D33 D(1,11,14,9) -26.1527 -DE/DX = 0.0 ! ! D34 D(1,11,14,15) 102.4807 -DE/DX = 0.0 ! ! D35 D(1,11,14,16) -101.9902 -DE/DX = 0.0 ! ! D36 D(2,11,14,8) 26.1963 -DE/DX = 0.0 ! ! D37 D(2,11,14,9) 0.0189 -DE/DX = 0.0 ! ! D38 D(2,11,14,15) 128.6523 -DE/DX = 0.0 ! ! D39 D(2,11,14,16) -75.8186 -DE/DX = 0.0 ! ! D40 D(12,11,14,8) 102.0116 -DE/DX = 0.0 ! ! D41 D(12,11,14,9) 75.8342 -DE/DX = 0.0 ! ! D42 D(12,11,14,15) -155.5324 -DE/DX = 0.0 ! ! D43 D(12,11,14,16) -0.0033 -DE/DX = 0.0 ! ! D44 D(13,11,14,8) -102.4457 -DE/DX = 0.0 ! ! D45 D(13,11,14,9) -128.6231 -DE/DX = 0.0 ! ! D46 D(13,11,14,15) 0.0103 -DE/DX = 0.0 ! ! D47 D(13,11,14,16) 155.5394 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-292|Freq|RPM6|ZDO|C6H10|EM2815|06-Mar-2018| 0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Titl e Card Required||0,1|C,-0.3770968367,1.4130646578,0.5059763084|H,-0.07 40306113,1.0402025192,1.4793940089|H,-0.2541823922,2.4826287568,0.3988 813033|C,-1.2548452342,0.7153662323,-0.2981116394|H,-1.8292220052,1.23 73644273,-1.0629546484|C,-1.2655773326,-0.6956905094,-0.2986841791|H,- 1.8476489029,-1.2082490003,-1.0640952624|C,-0.3987368019,-1.4073609585 ,0.5050123834|H,-0.0904601832,-1.0400287471,1.4789038092|H,-0.29212366 9,-2.4785824409,0.3969948366|C,1.461251763,0.6797471659,-0.2390147577| H,1.9847861474,1.2318995121,0.5313606146|H,1.3111411336,1.2331994603,- 1.1581208974|C,1.4507953044,-0.7019902757,-0.2390928928|H,1.2924931517 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THE LITTLE THINGS ARE SERIOUS AND THE BIG ONES ARE NOT. WILL ROGERS Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 06 16:58:21 2018.