Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4212. 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 24-Nov-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\cyclohexe ne_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 -0.42819 1.42531 -0.51526 C -1.2558 0.71517 0.29313 C -1.25039 -0.72402 0.29296 C -0.41723 -1.42769 -0.51547 H -0.31984 2.49772 -0.42186 H -1.82924 1.20741 1.07881 H -1.82005 -1.22077 1.07853 H -0.3009 -2.4993 -0.42228 H -0.02872 -1.03376 -1.44886 H -0.03626 1.03447 -1.44847 C 1.49967 -0.67355 0.25309 C 1.49512 0.68352 0.25327 H 1.9618 -1.24707 -0.54024 H 1.28489 -1.24606 1.14698 H 1.27638 1.25444 1.14719 H 1.95288 1.26042 -0.54012 Add virtual bond connecting atoms C11 and C4 Dist= 4.15D+00. Add virtual bond connecting atoms C11 and H9 Dist= 4.38D+00. Add virtual bond connecting atoms C12 and C1 Dist= 4.16D+00. Add virtual bond connecting atoms C12 and H10 Dist= 4.38D+00. Add virtual bond connecting atoms H13 and H9 Dist= 4.15D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3575 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.085 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.2 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4392 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3575 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0901 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0851 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1986 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3157 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.1985 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3161 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3571 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0825 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.083 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.083 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0825 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 121.8835 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 122.9545 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 98.5443 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.2742 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.5043 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 121.3838 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.909 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 116.9744 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 121.3808 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 116.9766 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 120.9073 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 121.8776 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 122.9458 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 98.5767 calculate D2E/DX2 analytically ! ! A15 A(8,4,9) 113.2769 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 102.4676 calculate D2E/DX2 analytically ! ! A17 A(4,9,13) 86.1829 calculate D2E/DX2 analytically ! ! A18 A(4,11,12) 109.8844 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 86.2326 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 86.2324 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.826 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 113.1722 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 122.0953 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 121.86 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.1712 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.8809 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 86.217 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 86.2139 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.8384 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 113.1445 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 70.1438 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 121.8669 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 122.1008 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.1687 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -170.9047 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -1.0092 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 25.7944 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -164.3101 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -60.3378 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 109.5578 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 52.079 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -70.5176 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 174.9258 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) 177.559 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,15) 54.9624 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -59.5943 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0129 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 170.2722 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -170.2631 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) -0.0038 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,8) 170.9073 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -25.8424 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 60.3648 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) 1.0287 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,9) 164.2791 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) -109.5137 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,13) 118.2298 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,13) -77.2209 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -52.0994 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -174.9481 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 70.4963 calculate D2E/DX2 analytically ! ! D28 D(8,4,11,12) -177.5728 calculate D2E/DX2 analytically ! ! D29 D(8,4,11,13) 59.5786 calculate D2E/DX2 analytically ! ! D30 D(8,4,11,14) -54.977 calculate D2E/DX2 analytically ! ! D31 D(4,9,11,13) 122.5262 calculate D2E/DX2 analytically ! ! D32 D(4,11,12,1) 0.0099 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,10) -26.2201 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,15) 98.1843 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,16) -98.2672 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,1) 26.243 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) 0.0131 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,15) 124.4174 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -72.0341 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) 98.3105 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) 72.0805 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) -163.5151 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) 0.0334 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,1) -98.1833 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) -124.4133 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) -0.0089 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) 163.5396 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 -0.428190 1.425314 -0.515257 2 6 0 -1.255803 0.715171 0.293131 3 6 0 -1.250393 -0.724018 0.292959 4 6 0 -0.417228 -1.427687 -0.515465 5 1 0 -0.319840 2.497724 -0.421863 6 1 0 -1.829242 1.207405 1.078805 7 1 0 -1.820045 -1.220769 1.078529 8 1 0 -0.300900 -2.499299 -0.422283 9 1 0 -0.028723 -1.033762 -1.448863 10 1 0 -0.036261 1.034467 -1.448470 11 6 0 1.499673 -0.673548 0.253087 12 6 0 1.495117 0.683520 0.253267 13 1 0 1.961797 -1.247072 -0.540243 14 1 0 1.284892 -1.246064 1.146984 15 1 0 1.276382 1.254435 1.147186 16 1 0 1.952882 1.260421 -0.540119 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.357475 0.000000 3 C 2.439028 1.439199 0.000000 4 C 2.853022 2.439032 1.357521 0.000000 5 H 1.081908 2.136525 3.428778 3.927734 0.000000 6 H 2.133416 1.090142 2.164027 3.388095 2.489020 7 H 3.388092 2.164043 1.090131 2.133431 4.281236 8 H 3.927777 3.428772 2.136523 1.081928 4.997059 9 H 2.660498 2.756635 2.149968 1.085055 3.689291 10 H 1.085014 2.149978 2.756621 2.660420 1.809823 11 C 2.951649 3.085902 2.750818 2.198615 3.717950 12 C 2.199999 2.751391 3.085541 2.950459 2.653527 13 H 3.585291 3.859775 3.359461 2.386000 4.386728 14 H 3.582451 3.321241 2.725722 2.386197 4.364905 15 H 2.387149 2.726202 3.320929 3.581411 2.560392 16 H 2.386904 3.359652 3.859143 3.583846 2.590399 6 7 8 9 10 6 H 0.000000 7 H 2.428191 0.000000 8 H 4.281209 2.488951 0.000000 9 H 3.828029 3.103468 1.809902 0.000000 10 H 3.103515 3.828015 3.689254 2.068243 0.000000 11 C 3.911709 3.464294 2.651708 2.315682 2.858619 12 C 3.465160 3.911224 3.716501 2.858040 2.316072 13 H 4.797682 4.113811 2.588781 2.198468 3.165838 14 H 3.965096 3.105795 2.558893 2.917032 3.699006 15 H 3.106733 3.964746 4.363665 3.698461 2.916993 16 H 4.114388 4.797010 4.385078 3.164783 2.198374 11 12 13 14 15 11 C 0.000000 12 C 1.357076 0.000000 13 H 1.082525 2.138839 0.000000 14 H 1.083032 2.136871 1.817948 0.000000 15 H 2.136911 1.082996 3.094309 2.500513 0.000000 16 H 2.138881 1.082509 2.507509 3.094349 1.817880 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 -0.428191 -1.425314 0.515257 2 6 0 -1.255803 -0.715170 -0.293131 3 6 0 -1.250393 0.724019 -0.292959 4 6 0 -0.417227 1.427687 0.515465 5 1 0 -0.319841 -2.497724 0.421863 6 1 0 -1.829243 -1.207404 -1.078805 7 1 0 -1.820044 1.220770 -1.078529 8 1 0 -0.300899 2.499299 0.422283 9 1 0 -0.028722 1.033762 1.448863 10 1 0 -0.036262 -1.034467 1.448470 11 6 0 1.499673 0.673547 -0.253087 12 6 0 1.495117 -0.683521 -0.253267 13 1 0 1.961798 1.247071 0.540243 14 1 0 1.284893 1.246063 -1.146984 15 1 0 1.276381 -1.254436 -1.147186 16 1 0 1.952881 -1.260422 0.540119 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3413255 3.7766860 2.4054906 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.809163224160 -2.693452752869 0.973694412647 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.373124404034 -1.351476112102 -0.553937516464 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.362899497829 1.368196945766 -0.553612483569 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.788445096875 2.697937782647 0.974087475683 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 17 - 17 -0.604412506313 -4.720014067048 0.797205330193 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 H6 Shell 6 S 6 bf 18 - 18 -3.456767576818 -2.281662972579 -2.038646206193 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.439385255341 2.306920880906 -2.038124641780 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.568615927462 4.722990863101 0.797999015168 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.054277452856 1.953527014115 2.737954068666 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 -0.068524346569 -1.954859368183 2.737211406296 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 2.833972037355 1.272819624837 -0.478265323199 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 C12 Shell 12 SP 6 bf 27 - 30 2.825361042164 -1.291667234155 -0.478605473903 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 H13 Shell 13 S 6 bf 31 - 31 3.707260429694 2.356622437733 1.020911109804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.428095360671 2.354718293572 -2.167485844207 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.412011206279 -2.370540003184 -2.167867568886 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 3.690410928987 -2.381852603178 1.020676783763 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 143.6646726406 Hartrees. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F EigKep= 0.00D+00 NBF= 34 NBsUse= 34 1.00D-04 EigRej= 0.00D+00 NBFU= 34 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.108735757927 A.U. after 14 cycles NFock= 13 Conv=0.97D-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=2.55D-03 Max=3.07D-02 NDo= 51 LinEq1: Iter= 2 NonCon= 48 RMS=4.47D-04 Max=4.55D-03 NDo= 51 LinEq1: Iter= 3 NonCon= 48 RMS=7.75D-05 Max=6.27D-04 NDo= 51 LinEq1: Iter= 4 NonCon= 48 RMS=1.30D-05 Max=1.26D-04 NDo= 51 LinEq1: Iter= 5 NonCon= 48 RMS=2.43D-06 Max=2.15D-05 NDo= 51 LinEq1: Iter= 6 NonCon= 48 RMS=4.86D-07 Max=3.72D-06 NDo= 51 LinEq1: Iter= 7 NonCon= 43 RMS=7.64D-08 Max=8.75D-07 NDo= 51 LinEq1: Iter= 8 NonCon= 4 RMS=1.58D-08 Max=1.34D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=2.25D-09 Max=9.86D-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 -- -1.05886 -0.95759 -0.93317 -0.80524 -0.75246 Alpha occ. eigenvalues -- -0.66015 -0.62069 -0.58880 -0.53644 -0.51498 Alpha occ. eigenvalues -- -0.50733 -0.46088 -0.45563 -0.43933 -0.42893 Alpha occ. eigenvalues -- -0.33482 -0.33314 Alpha virt. eigenvalues -- 0.01648 0.03771 0.09281 0.17708 0.19505 Alpha virt. eigenvalues -- 0.20994 0.21515 0.21692 0.21980 0.22193 Alpha virt. eigenvalues -- 0.22880 0.23616 0.23707 0.23881 0.24630 Alpha virt. eigenvalues -- 0.24632 0.24903 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05886 -0.95759 -0.93317 -0.80524 -0.75246 1 1 C 1S 0.35185 -0.10763 -0.47057 0.36178 0.03024 2 1PX -0.03997 0.10904 0.05859 0.06969 -0.15496 3 1PY 0.10003 -0.04275 0.00272 -0.08665 0.02628 4 1PZ -0.06130 0.04148 0.06574 0.12248 -0.06091 5 2 C 1S 0.41798 -0.29554 -0.29969 -0.27880 0.17491 6 1PX 0.08857 0.01013 -0.08263 0.14724 -0.01968 7 1PY 0.05828 -0.05749 0.20782 -0.20487 -0.11125 8 1PZ 0.06345 -0.01680 -0.07017 0.18311 0.00637 9 3 C 1S 0.41807 -0.29457 0.30043 -0.27900 -0.17466 10 1PX 0.08819 0.01087 0.08415 0.14877 0.01860 11 1PY -0.05889 0.05809 0.20703 0.20358 -0.11156 12 1PZ 0.06345 -0.01655 0.07022 0.18312 -0.00676 13 4 C 1S 0.35211 -0.10597 0.47080 0.36163 -0.03066 14 1PX -0.04069 0.10931 -0.05891 0.07044 0.15522 15 1PY -0.09970 0.04192 0.00314 0.08612 0.02520 16 1PZ -0.06134 0.04122 -0.06583 0.12257 0.06063 17 5 H 1S 0.12124 -0.02422 -0.22148 0.21518 -0.01335 18 6 H 1S 0.13864 -0.11970 -0.13637 -0.19342 0.11267 19 7 H 1S 0.13868 -0.11927 0.13670 -0.19353 -0.11237 20 8 H 1S 0.12137 -0.02343 0.22155 0.21512 0.01324 21 9 H 1S 0.16366 -0.00968 0.17160 0.23431 0.04831 22 10 H 1S 0.16357 -0.01028 -0.17164 0.23433 -0.04873 23 11 C 1S 0.27647 0.51256 0.10296 -0.11736 0.40880 24 1PX -0.04432 0.03547 -0.02873 -0.04622 0.02567 25 1PY -0.06513 -0.15232 0.07685 0.07904 0.28774 26 1PZ 0.01241 -0.00247 0.00923 0.05751 0.00132 27 12 C 1S 0.27633 0.51221 -0.10485 -0.11786 -0.40876 28 1PX -0.04383 0.03655 0.02901 -0.04673 -0.02359 29 1PY 0.06552 0.15233 0.07602 -0.07838 0.28796 30 1PZ 0.01241 -0.00245 -0.00916 0.05745 -0.00134 31 13 H 1S 0.11421 0.20715 0.07227 -0.00926 0.29292 32 14 H 1S 0.11932 0.19386 0.07530 -0.05130 0.27518 33 15 H 1S 0.11923 0.19362 -0.07601 -0.05161 -0.27518 34 16 H 1S 0.11414 0.20689 -0.07303 -0.00960 -0.29294 6 7 8 9 10 O O O O O Eigenvalues -- -0.66015 -0.62069 -0.58880 -0.53644 -0.51498 1 1 C 1S 0.24299 0.06145 -0.00816 -0.00404 0.03394 2 1PX 0.15687 -0.02749 0.08288 0.25597 0.01411 3 1PY -0.12168 -0.35106 -0.10217 -0.04916 -0.06289 4 1PZ 0.25201 -0.15411 0.14845 0.28946 0.16284 5 2 C 1S -0.27845 -0.00381 0.02418 -0.01662 -0.01529 6 1PX 0.07085 -0.12588 -0.19504 -0.16028 -0.14229 7 1PY 0.15702 -0.30390 0.03918 0.28322 -0.01024 8 1PZ 0.12067 -0.22979 -0.14312 -0.18516 -0.06076 9 3 C 1S 0.27847 -0.00396 0.02436 -0.01673 -0.01483 10 1PX -0.06968 -0.12355 -0.19544 -0.16245 -0.14094 11 1PY 0.15770 0.30482 -0.03758 -0.28199 0.01122 12 1PZ -0.12080 -0.22966 -0.14320 -0.18526 -0.05889 13 4 C 1S -0.24298 0.06158 -0.00827 -0.00405 0.03442 14 1PX -0.15771 -0.02478 0.08358 0.25635 0.01388 15 1PY -0.12025 0.35143 0.10143 0.04747 0.05866 16 1PZ -0.25220 -0.15395 0.14846 0.28934 0.16376 17 5 H 1S 0.19273 0.26340 0.06241 0.04092 0.04860 18 6 H 1S -0.25535 0.23910 0.14019 0.06021 0.08462 19 7 H 1S 0.25549 0.23896 0.14037 0.06015 0.08337 20 8 H 1S -0.19258 0.26357 0.06230 0.04113 0.04574 21 9 H 1S -0.24341 -0.15221 0.10044 0.23159 0.10958 22 10 H 1S 0.24328 -0.15228 0.10050 0.23175 0.10801 23 11 C 1S 0.14551 0.01510 -0.00412 -0.02412 0.01206 24 1PX 0.02426 0.00379 0.19009 -0.12328 -0.09203 25 1PY 0.09883 0.07496 0.04359 0.21097 -0.56016 26 1PZ -0.04271 -0.13512 0.43501 -0.21048 -0.04482 27 12 C 1S -0.14542 0.01542 -0.00413 -0.02411 0.01196 28 1PX -0.02353 0.00336 0.18971 -0.12470 -0.08817 29 1PY 0.09911 -0.07515 -0.04496 -0.21008 0.56078 30 1PZ 0.04235 -0.13515 0.43496 -0.21061 -0.04504 31 13 H 1S 0.07805 -0.02801 0.28166 -0.06061 -0.26113 32 14 H 1S 0.12336 0.11301 -0.24436 0.20130 -0.17479 33 15 H 1S -0.12317 0.11320 -0.24431 0.20137 -0.17460 34 16 H 1S -0.07822 -0.02780 0.28160 -0.06062 -0.26135 11 12 13 14 15 O O O O O Eigenvalues -- -0.50733 -0.46088 -0.45563 -0.43933 -0.42893 1 1 C 1S 0.05131 0.04336 0.00070 0.00690 -0.00167 2 1PX -0.07886 -0.12632 0.30430 -0.04789 0.11023 3 1PY 0.48564 -0.05798 -0.02146 -0.32450 0.07133 4 1PZ 0.08535 -0.30897 -0.24143 -0.05810 0.20300 5 2 C 1S 0.05626 -0.07471 -0.02288 0.05026 0.02051 6 1PX 0.15740 0.24260 0.32411 -0.00594 -0.11388 7 1PY 0.01009 0.01821 0.12608 0.41659 0.00923 8 1PZ 0.22372 0.21411 -0.28057 0.16912 -0.12732 9 3 C 1S -0.05638 0.07488 -0.02246 0.05023 -0.02056 10 1PX -0.15852 -0.24439 0.32158 -0.00891 0.11421 11 1PY 0.01154 0.02080 -0.12838 -0.41657 0.00893 12 1PZ -0.22401 -0.21233 -0.28216 0.16932 0.12698 13 4 C 1S -0.05103 -0.04336 0.00047 0.00693 0.00168 14 1PX 0.08250 0.12398 0.30554 -0.04570 -0.10952 15 1PY 0.48548 -0.05905 0.01877 0.32500 0.07173 16 1PZ -0.08398 0.31042 -0.23957 -0.05831 -0.20307 17 5 H 1S -0.34090 0.08181 0.05833 0.27198 -0.06397 18 6 H 1S -0.15148 -0.27858 -0.03621 -0.22895 0.14187 19 7 H 1S 0.15213 0.27872 -0.03434 -0.22922 -0.14157 20 8 H 1S 0.34124 -0.08213 0.05779 0.27212 0.06362 21 9 H 1S -0.16621 0.22937 -0.07290 -0.17311 -0.16850 22 10 H 1S 0.16703 -0.22898 -0.07429 -0.17287 0.16865 23 11 C 1S -0.01513 -0.00439 -0.01984 0.00587 0.00376 24 1PX 0.00394 0.09639 -0.30364 0.14660 0.16901 25 1PY -0.00404 -0.00510 -0.05502 -0.06685 0.00264 26 1PZ -0.03461 0.24369 0.18678 -0.03242 0.39442 27 12 C 1S 0.01522 0.00451 -0.01977 0.00596 -0.00379 28 1PX -0.00463 -0.09445 -0.30360 0.14684 -0.16908 29 1PY 0.00084 -0.00491 0.05694 0.06584 0.00395 30 1PZ 0.03436 -0.24506 0.18528 -0.03285 -0.39435 31 13 H 1S -0.02482 0.18105 -0.02412 0.00180 0.30052 32 14 H 1S 0.01982 -0.18368 -0.08848 -0.02675 -0.29137 33 15 H 1S -0.02143 0.18440 -0.08729 -0.02638 0.29128 34 16 H 1S 0.02265 -0.18092 -0.02500 0.00145 -0.30055 16 17 18 19 20 O O V V V Eigenvalues -- -0.33482 -0.33314 0.01648 0.03771 0.09281 1 1 C 1S 0.05225 -0.04185 0.05609 -0.01345 0.03515 2 1PX 0.11611 -0.45981 0.47261 0.07958 0.34332 3 1PY 0.06627 -0.13340 0.11826 0.00715 0.08089 4 1PZ -0.00747 0.28357 -0.30010 -0.05927 -0.19286 5 2 C 1S -0.00577 0.00016 0.00567 0.01575 0.05109 6 1PX 0.30983 -0.25266 -0.28422 -0.30758 -0.32963 7 1PY 0.00787 -0.03304 -0.04649 -0.00148 0.00131 8 1PZ -0.25910 0.25967 0.23935 0.24408 0.29591 9 3 C 1S -0.00579 -0.00065 0.00575 -0.01575 -0.05113 10 1PX 0.28823 0.27670 -0.28514 0.30616 0.32969 11 1PY -0.00728 -0.03565 0.04858 -0.00353 -0.00118 12 1PZ -0.23712 -0.27989 0.24037 -0.24289 -0.29605 13 4 C 1S 0.04876 0.04611 0.05615 0.01371 -0.03529 14 1PX 0.07759 0.46644 0.47191 -0.07700 -0.34316 15 1PY -0.05565 -0.14181 -0.12180 0.00711 0.08358 16 1PZ 0.01585 -0.28302 -0.30020 0.05761 0.19305 17 5 H 1S -0.01926 0.03157 -0.00604 -0.00012 0.01823 18 6 H 1S 0.01589 -0.04182 0.02517 -0.00779 -0.00442 19 7 H 1S 0.01242 0.04297 0.02514 0.00794 0.00437 20 8 H 1S -0.01650 -0.03304 -0.00606 0.00020 -0.01828 21 9 H 1S 0.08786 0.01817 -0.01371 0.05825 0.01313 22 10 H 1S 0.08894 -0.01098 -0.01337 -0.05820 -0.01312 23 11 C 1S -0.06133 -0.04150 -0.02802 -0.04801 0.04247 24 1PX 0.52724 -0.12462 0.13924 0.53118 -0.33889 25 1PY -0.08419 -0.03446 -0.02793 -0.05188 0.03796 26 1PZ -0.20337 0.07747 -0.05941 -0.21068 0.13986 27 12 C 1S -0.06440 0.03630 -0.02825 0.04773 -0.04233 28 1PX 0.51610 0.16733 0.14250 -0.53094 0.33886 29 1PY 0.08323 -0.02861 0.02721 -0.04810 0.03561 30 1PZ -0.19619 -0.09390 -0.06061 0.21031 -0.13966 31 13 H 1S -0.01553 -0.03337 -0.03912 0.03511 0.00343 32 14 H 1S -0.02561 -0.06648 -0.03291 0.02622 0.00180 33 15 H 1S -0.03107 0.06410 -0.03269 -0.02637 -0.00171 34 16 H 1S -0.01812 0.03191 -0.03884 -0.03519 -0.00337 21 22 23 24 25 V V V V V Eigenvalues -- 0.17708 0.19505 0.20994 0.21515 0.21692 1 1 C 1S 0.01456 -0.10274 -0.02869 -0.04821 0.13839 2 1PX -0.08963 0.20198 0.01267 -0.01240 -0.11845 3 1PY 0.19096 -0.03518 -0.05252 -0.00267 0.42760 4 1PZ 0.00216 0.30670 -0.01242 -0.03857 0.01473 5 2 C 1S 0.20702 0.02276 0.03511 0.02368 -0.24428 6 1PX -0.01973 0.27140 0.01007 -0.02521 -0.10739 7 1PY 0.58159 -0.03281 -0.02392 -0.01469 0.14733 8 1PZ -0.02640 0.29566 0.01164 -0.01377 -0.11055 9 3 C 1S -0.20695 0.02304 0.03517 -0.02334 -0.24514 10 1PX 0.02424 0.27184 0.01031 0.02522 -0.10888 11 1PY 0.58146 0.03054 0.02387 -0.01470 -0.14629 12 1PZ 0.02666 0.29570 0.01170 0.01384 -0.11086 13 4 C 1S -0.01457 -0.10283 -0.02868 0.04829 0.13879 14 1PX 0.09123 0.20233 0.01316 0.01254 -0.12211 15 1PY 0.19040 0.03355 0.05247 -0.00210 -0.42715 16 1PZ -0.00201 0.30701 -0.01231 0.03866 0.01437 17 5 H 1S 0.24206 0.06687 -0.03224 0.02865 0.31655 18 6 H 1S 0.08403 0.34999 -0.02121 -0.05075 0.11314 19 7 H 1S -0.08394 0.34997 -0.02119 0.05055 0.11336 20 8 H 1S -0.24214 0.06702 -0.03228 -0.02935 0.31662 21 9 H 1S 0.08524 -0.25146 0.04087 -0.06925 -0.23331 22 10 H 1S -0.08533 -0.25123 0.04096 0.06937 -0.23326 23 11 C 1S -0.00525 0.00795 -0.02482 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0.32252 14 1PX -0.14419 0.01096 0.03445 0.03600 15 1PY 0.13560 0.00771 -0.02102 -0.10645 16 1PZ -0.23967 0.00690 0.04852 0.16151 17 5 H 1S -0.19895 0.00014 -0.04828 0.10282 18 6 H 1S 0.38220 -0.00939 -0.03533 0.26109 19 7 H 1S 0.38229 -0.00344 -0.03732 -0.26095 20 8 H 1S -0.19783 -0.01667 -0.04574 -0.10245 21 9 H 1S 0.17763 -0.00872 -0.11752 -0.39304 22 10 H 1S 0.17785 -0.03177 -0.11232 0.39385 23 11 C 1S -0.03547 -0.17693 -0.33615 -0.07726 24 1PX -0.00109 0.15954 -0.06323 0.00346 25 1PY -0.02601 -0.02923 -0.28126 -0.01451 26 1PZ 0.00012 0.45076 -0.04016 -0.00520 27 12 C 1S -0.03536 0.05187 -0.37693 0.07818 28 1PX -0.00091 -0.17114 -0.00339 -0.00345 29 1PY 0.02612 0.06951 0.27460 -0.01522 30 1PZ 0.00001 -0.43778 0.11559 0.00513 31 13 H 1S 0.03411 -0.21113 0.37887 0.07218 32 14 H 1S 0.03184 0.48145 0.29791 0.05972 33 15 H 1S 0.03175 -0.35149 0.44443 -0.06064 34 16 H 1S 0.03414 0.32781 0.28500 -0.07310 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12344 2 1PX 0.03568 0.99573 3 1PY -0.03041 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0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.06834 17 5 H 1S 0.00000 0.86203 18 6 H 1S 0.00000 0.00000 0.86295 19 7 H 1S 0.00000 0.00000 0.00000 0.86293 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86205 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.84733 22 10 H 1S 0.00000 0.84732 23 11 C 1S 0.00000 0.00000 1.11794 24 1PX 0.00000 0.00000 0.00000 1.02464 25 1PY 0.00000 0.00000 0.00000 0.00000 1.02756 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11727 27 12 C 1S 0.00000 1.11795 28 1PX 0.00000 0.00000 1.02466 29 1PY 0.00000 0.00000 0.00000 1.02761 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11729 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86156 32 14 H 1S 0.00000 0.85454 33 15 H 1S 0.00000 0.00000 0.85455 34 16 H 1S 0.00000 0.00000 0.00000 0.86157 Gross orbital populations: 1 1 1 C 1S 1.12344 2 1PX 0.99573 3 1PY 1.09429 4 1PZ 1.06840 5 2 C 1S 1.10217 6 1PX 1.00639 7 1PY 0.98845 8 1PZ 1.04524 9 3 C 1S 1.10218 10 1PX 1.00613 11 1PY 0.98884 12 1PZ 1.04535 13 4 C 1S 1.12345 14 1PX 0.99541 15 1PY 1.09443 16 1PZ 1.06834 17 5 H 1S 0.86203 18 6 H 1S 0.86295 19 7 H 1S 0.86293 20 8 H 1S 0.86205 21 9 H 1S 0.84733 22 10 H 1S 0.84732 23 11 C 1S 1.11794 24 1PX 1.02464 25 1PY 1.02756 26 1PZ 1.11727 27 12 C 1S 1.11795 28 1PX 1.02466 29 1PY 1.02761 30 1PZ 1.11729 31 13 H 1S 0.86156 32 14 H 1S 0.85454 33 15 H 1S 0.85455 34 16 H 1S 0.86157 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.281861 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.142247 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.142498 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.281633 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.862030 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862947 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862931 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.862048 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.847329 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.847323 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.287418 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.287523 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.861558 0.000000 0.000000 0.000000 14 H 0.000000 0.854544 0.000000 0.000000 15 H 0.000000 0.000000 0.854545 0.000000 16 H 0.000000 0.000000 0.000000 0.861566 Mulliken charges: 1 1 C -0.281861 2 C -0.142247 3 C -0.142498 4 C -0.281633 5 H 0.137970 6 H 0.137053 7 H 0.137069 8 H 0.137952 9 H 0.152671 10 H 0.152677 11 C -0.287418 12 C -0.287523 13 H 0.138442 14 H 0.145456 15 H 0.145455 16 H 0.138434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008786 2 C -0.005193 3 C -0.005430 4 C 0.008990 11 C -0.003519 12 C -0.003634 APT charges: 1 1 C -0.281861 2 C -0.142247 3 C -0.142498 4 C -0.281633 5 H 0.137970 6 H 0.137053 7 H 0.137069 8 H 0.137952 9 H 0.152671 10 H 0.152677 11 C -0.287418 12 C -0.287523 13 H 0.138442 14 H 0.145456 15 H 0.145455 16 H 0.138434 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.008786 2 C -0.005193 3 C -0.005430 4 C 0.008990 11 C -0.003519 12 C -0.003634 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3262 Y= -0.0003 Z= 0.1339 Tot= 0.3526 N-N= 1.436646726406D+02 E-N=-2.453099588881D+02 KE=-2.102507273924D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.058859 -1.074004 2 O -0.957589 -0.974446 3 O -0.933167 -0.943626 4 O -0.805236 -0.816575 5 O -0.752458 -0.778532 6 O -0.660149 -0.681512 7 O -0.620692 -0.612396 8 O -0.588799 -0.586251 9 O -0.536435 -0.502093 10 O -0.514978 -0.490702 11 O -0.507329 -0.505140 12 O -0.460883 -0.479787 13 O -0.455630 -0.447744 14 O -0.439330 -0.447079 15 O -0.428925 -0.459536 16 O -0.334821 -0.355328 17 O -0.333141 -0.357784 18 V 0.016477 -0.262420 19 V 0.037714 -0.252384 20 V 0.092806 -0.219682 21 V 0.177083 -0.175464 22 V 0.195046 -0.200662 23 V 0.209935 -0.237617 24 V 0.215154 -0.160326 25 V 0.216916 -0.197695 26 V 0.219802 -0.165893 27 V 0.221929 -0.242377 28 V 0.228802 -0.244887 29 V 0.236160 -0.196253 30 V 0.237068 -0.235542 31 V 0.238806 -0.203502 32 V 0.246299 -0.201166 33 V 0.246317 -0.226468 34 V 0.249032 -0.209104 Total kinetic energy from orbitals=-2.102507273924D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 40.202 0.052 57.025 12.412 -0.048 25.931 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 -0.017506756 0.006730872 -0.006996903 2 6 0.000009123 0.000009214 -0.000009389 3 6 0.000021872 -0.000009422 0.000001517 4 6 -0.017522945 -0.006868542 -0.007036581 5 1 0.000003898 0.000005863 0.000005613 6 1 -0.000004652 -0.000000225 0.000001997 7 1 -0.000007563 0.000001384 0.000003609 8 1 -0.000002680 -0.000008560 -0.000001974 9 1 -0.000002094 -0.000007930 0.000011049 10 1 -0.000001429 0.000004032 0.000004697 11 6 0.017501919 0.006869790 0.007012889 12 6 0.017515352 -0.006725366 0.006978428 13 1 -0.000002352 0.000001918 0.000010502 14 1 0.000013717 0.000002181 0.000003092 15 1 -0.000009447 -0.000000150 -0.000001476 16 1 -0.000005963 -0.000005058 0.000012932 ------------------------------------------------------------------- Cartesian Forces: Max 0.017522945 RMS 0.005787742 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.016332662 RMS 0.002495893 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 --- -0.01887 0.00170 0.00618 0.00860 0.01024 Eigenvalues --- 0.01188 0.01320 0.01503 0.01624 0.01875 Eigenvalues --- 0.02111 0.02336 0.02541 0.02660 0.03110 Eigenvalues --- 0.03417 0.04038 0.04277 0.04507 0.05449 Eigenvalues --- 0.05860 0.06011 0.06631 0.08084 0.09182 Eigenvalues --- 0.10756 0.10970 0.12157 0.21797 0.22659 Eigenvalues --- 0.25024 0.26078 0.26443 0.27076 0.27232 Eigenvalues --- 0.27330 0.27688 0.27910 0.40329 0.60202 Eigenvalues --- 0.61655 0.69304 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D18 D4 1 -0.52858 -0.49394 0.24553 -0.21643 0.19443 D42 D47 D21 A17 R12 1 0.17982 -0.17515 -0.16941 -0.15800 -0.13550 RFO step: Lambda0=1.313667570D-02 Lambda=-3.63421842D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.02571718 RMS(Int)= 0.00145557 Iteration 2 RMS(Cart)= 0.00113029 RMS(Int)= 0.00086017 Iteration 3 RMS(Cart)= 0.00000161 RMS(Int)= 0.00086017 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56526 0.00043 0.00000 0.02439 0.02453 2.58979 R2 2.04451 0.00001 0.00000 0.00127 0.00127 2.04578 R3 2.05038 -0.00078 0.00000 -0.00007 0.00042 2.05080 R4 4.15740 0.01633 0.00000 -0.15367 -0.15356 4.00383 R5 2.71969 0.00108 0.00000 -0.03330 -0.03309 2.68660 R6 2.06007 0.00000 0.00000 -0.00105 -0.00105 2.05902 R7 2.56534 0.00068 0.00000 0.02462 0.02469 2.59003 R8 2.06005 0.00001 0.00000 -0.00103 -0.00103 2.05902 R9 2.04455 0.00001 0.00000 0.00126 0.00126 2.04580 R10 2.05046 -0.00007 0.00000 -0.00010 0.00051 2.05097 R11 4.15478 0.01474 0.00000 -0.15524 -0.15556 3.99922 R12 4.37600 0.00364 0.00000 -0.00946 -0.00956 4.36645 R13 4.15450 0.00188 0.00000 0.07501 0.07490 4.22940 R14 4.37674 0.00339 0.00000 -0.00192 -0.00222 4.37453 R15 2.56450 -0.00107 0.00000 0.02848 0.02827 2.59277 R16 2.04568 -0.00119 0.00000 0.00006 0.00017 2.04585 R17 2.04663 0.00000 0.00000 0.00114 0.00114 2.04777 R18 2.04657 0.00000 0.00000 0.00099 0.00099 2.04756 R19 2.04564 -0.00001 0.00000 0.00068 0.00068 2.04633 A1 2.12727 -0.00003 0.00000 -0.01242 -0.01283 2.11443 A2 2.14596 0.00089 0.00000 -0.00959 -0.01167 2.13429 A3 1.71992 0.00323 0.00000 0.03119 0.03146 1.75138 A4 1.97701 -0.00023 0.00000 -0.00151 -0.00341 1.97360 A5 1.78904 -0.00038 0.00000 -0.01425 -0.01436 1.77467 A6 2.11855 -0.00004 0.00000 -0.01300 -0.01348 2.10507 A7 2.11026 0.00001 0.00000 -0.00783 -0.00771 2.10255 A8 2.04159 0.00011 0.00000 0.01730 0.01743 2.05902 A9 2.11849 0.00022 0.00000 -0.01280 -0.01335 2.10515 A10 2.04163 -0.00002 0.00000 0.01722 0.01737 2.05899 A11 2.11023 -0.00011 0.00000 -0.00790 -0.00773 2.10250 A12 2.12716 -0.00023 0.00000 -0.01377 -0.01424 2.11293 A13 2.14581 0.00043 0.00000 -0.01056 -0.01358 2.13223 A14 1.72049 0.00310 0.00000 0.03246 0.03277 1.75326 A15 1.97706 0.00018 0.00000 0.00017 -0.00097 1.97609 A16 1.78840 -0.00001 0.00000 -0.01037 -0.01058 1.77782 A17 1.50417 0.00488 0.00000 -0.06291 -0.06257 1.44161 A18 1.91784 -0.00049 0.00000 0.00274 0.00259 1.92043 A19 1.50504 -0.00097 0.00000 0.04605 0.04620 1.55124 A20 1.50504 0.00073 0.00000 0.06076 0.06171 1.56675 A21 1.72484 0.00040 0.00000 -0.00017 0.00059 1.72543 A22 1.97523 -0.00012 0.00000 0.06548 0.06539 2.04061 A23 2.13097 0.00118 0.00000 -0.01244 -0.01337 2.11760 A24 2.12686 -0.00072 0.00000 -0.01717 -0.01926 2.10760 A25 1.99266 -0.00028 0.00000 0.00052 -0.00315 1.98951 A26 1.91778 -0.00142 0.00000 0.00041 0.00002 1.91781 A27 1.50477 0.00099 0.00000 0.06408 0.06515 1.56992 A28 1.50472 0.00025 0.00000 0.04875 0.04930 1.55401 A29 1.72506 -0.00009 0.00000 -0.00372 -0.00260 1.72245 A30 1.97474 -0.00013 0.00000 0.06851 0.06829 2.04304 A31 1.22424 0.00036 0.00000 0.04547 0.04535 1.26959 A32 2.12698 -0.00066 0.00000 -0.01714 -0.01927 2.10770 A33 2.13106 0.00075 0.00000 -0.01337 -0.01484 2.11622 A34 1.99262 -0.00001 0.00000 0.00057 -0.00300 1.98962 D1 -2.98285 -0.00043 0.00000 0.01865 0.01851 -2.96434 D2 -0.01761 0.00010 0.00000 -0.00374 -0.00355 -0.02116 D3 0.45020 -0.00312 0.00000 0.12072 0.12034 0.57054 D4 -2.86775 -0.00259 0.00000 0.09832 0.09828 -2.76947 D5 -1.05309 0.00142 0.00000 0.01854 0.01801 -1.03508 D6 1.91214 0.00195 0.00000 -0.00385 -0.00405 1.90810 D7 0.90895 -0.00158 0.00000 -0.00135 -0.00125 0.90770 D8 -1.23076 -0.00104 0.00000 -0.00779 -0.00703 -1.23780 D9 3.05303 -0.00089 0.00000 0.00325 0.00266 3.05569 D10 3.09899 -0.00052 0.00000 -0.00782 -0.00829 3.09070 D11 0.95927 0.00003 0.00000 -0.01426 -0.01407 0.94520 D12 -1.04012 0.00017 0.00000 -0.00322 -0.00439 -1.04450 D13 0.00023 -0.00007 0.00000 0.00194 0.00193 0.00216 D14 2.97181 0.00050 0.00000 -0.02157 -0.02163 2.95018 D15 -2.97165 -0.00057 0.00000 0.02579 0.02580 -2.94585 D16 -0.00007 0.00000 0.00000 0.00227 0.00224 0.00217 D17 2.98289 0.00091 0.00000 -0.01711 -0.01717 2.96573 D18 -0.45103 0.00258 0.00000 -0.12127 -0.12087 -0.57191 D19 1.05356 -0.00122 0.00000 -0.02220 -0.02169 1.03187 D20 0.01795 0.00031 0.00000 0.00494 0.00458 0.02254 D21 2.86721 0.00198 0.00000 -0.09922 -0.09913 2.76808 D22 -1.91138 -0.00182 0.00000 -0.00015 0.00005 -1.91132 D23 2.06350 -0.00015 0.00000 0.07900 0.07865 2.14215 D24 -1.34776 0.00132 0.00000 -0.01905 -0.01951 -1.36726 D25 -0.90931 0.00137 0.00000 0.00675 0.00650 -0.90281 D26 -3.05342 0.00055 0.00000 0.00183 0.00174 -3.05168 D27 1.23039 0.00081 0.00000 0.01225 0.01143 1.24182 D28 -3.09923 0.00045 0.00000 0.01288 0.01318 -3.08605 D29 1.03984 -0.00037 0.00000 0.00795 0.00842 1.04826 D30 -0.95953 -0.00011 0.00000 0.01837 0.01811 -0.94142 D31 2.13849 0.00017 0.00000 0.01257 0.01418 2.15266 D32 0.00017 0.00020 0.00000 -0.00274 -0.00270 -0.00253 D33 -0.45763 0.00085 0.00000 -0.00664 -0.00609 -0.46371 D34 1.71364 0.00019 0.00000 0.07062 0.07048 1.78412 D35 -1.71509 0.00052 0.00000 -0.05861 -0.05815 -1.77324 D36 0.45803 -0.00032 0.00000 0.00278 0.00219 0.46022 D37 0.00023 0.00033 0.00000 -0.00113 -0.00120 -0.00097 D38 2.17149 -0.00033 0.00000 0.07613 0.07537 2.24686 D39 -1.25723 0.00000 0.00000 -0.05310 -0.05326 -1.31049 D40 1.71584 -0.00081 0.00000 0.05175 0.05131 1.76715 D41 1.25804 -0.00016 0.00000 0.04785 0.04792 1.30597 D42 -2.85388 -0.00082 0.00000 0.12511 0.12449 -2.72939 D43 0.00058 -0.00050 0.00000 -0.00412 -0.00414 -0.00356 D44 -1.71362 -0.00005 0.00000 -0.07348 -0.07330 -1.78692 D45 -2.17142 0.00059 0.00000 -0.07738 -0.07668 -2.24810 D46 -0.00015 -0.00007 0.00000 -0.00012 -0.00012 -0.00027 D47 2.85430 0.00026 0.00000 -0.12936 -0.12875 2.72556 Item Value Threshold Converged? Maximum Force 0.016333 0.000450 NO RMS Force 0.002496 0.000300 NO Maximum Displacement 0.078357 0.001800 NO RMS Displacement 0.025879 0.001200 NO Predicted change in Energy= 5.247865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.397502 1.407058 -0.502737 2 6 0 -1.267350 0.706121 0.291115 3 6 0 -1.262306 -0.715558 0.291127 4 6 0 -0.385753 -1.410472 -0.500865 5 1 0 -0.278375 2.477526 -0.393719 6 1 0 -1.842973 1.215164 1.063597 7 1 0 -1.835987 -1.228644 1.062381 8 1 0 -0.261372 -2.480287 -0.391168 9 1 0 -0.060890 -1.038770 -1.467422 10 1 0 -0.069923 1.038848 -1.469616 11 6 0 1.458999 -0.680287 0.235638 12 6 0 1.454263 0.691740 0.237760 13 1 0 1.965983 -1.240255 -0.539902 14 1 0 1.307716 -1.236392 1.153309 15 1 0 1.298929 1.243988 1.156952 16 1 0 1.960659 1.256458 -0.535067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.370456 0.000000 3 C 2.425615 1.421688 0.000000 4 C 2.817556 2.425782 1.370586 0.000000 5 H 1.082579 2.141248 3.410707 3.890956 0.000000 6 H 2.140003 1.089584 2.159067 3.386000 2.483001 7 H 3.386113 2.159055 1.089587 2.140089 4.275755 8 H 3.891327 3.410381 2.140482 1.082592 4.957842 9 H 2.650661 2.755476 2.154150 1.085325 3.682998 10 H 1.085238 2.155159 2.756798 2.652809 1.808536 11 C 2.889430 3.059115 2.722100 2.116298 3.658735 12 C 2.118738 2.722174 3.059916 2.889727 2.567067 13 H 3.549044 3.864378 3.374577 2.358211 4.345159 14 H 3.555009 3.338818 2.760370 2.373696 4.324601 15 H 2.378873 2.761297 3.339072 3.554247 2.532605 16 H 2.363186 3.377201 3.867680 3.552371 2.554263 6 7 8 9 10 6 H 0.000000 7 H 2.443818 0.000000 8 H 4.274828 2.481698 0.000000 9 H 3.829112 3.096276 1.810106 0.000000 10 H 3.097089 3.830341 3.685649 2.077639 0.000000 11 C 3.896315 3.441095 2.567599 2.310625 2.863725 12 C 3.439149 3.897900 3.660698 2.863215 2.314899 13 H 4.807124 4.125824 2.553608 2.238103 3.194306 14 H 3.993121 3.145028 2.528779 2.963169 3.735551 15 H 3.143421 3.993815 4.324516 3.734626 2.968956 16 H 4.126142 4.810624 4.349873 3.197502 2.245885 11 12 13 14 15 11 C 0.000000 12 C 1.372037 0.000000 13 H 1.082617 2.144579 0.000000 14 H 1.083633 2.139486 1.816671 0.000000 15 H 2.139457 1.083522 3.081515 2.480398 0.000000 16 H 2.143976 1.082869 2.496724 3.080787 1.816857 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 -0.379855 -1.409227 0.505631 2 6 0 -1.261894 -0.712939 -0.278805 3 6 0 -1.264549 0.708747 -0.278658 4 6 0 -0.383383 1.408326 0.504055 5 1 0 -0.256103 -2.479024 0.395190 6 1 0 -1.842950 -1.225020 -1.045187 7 1 0 -1.849184 1.218789 -1.043680 8 1 0 -0.265972 2.478808 0.393199 9 1 0 -0.046233 1.038300 1.467040 10 1 0 -0.043993 -1.039337 1.469020 11 6 0 1.457345 0.688209 -0.252169 12 6 0 1.460015 -0.683823 -0.254445 13 1 0 1.969523 1.250843 0.518010 14 1 0 1.293284 1.243571 -1.168093 15 1 0 1.297889 -1.236820 -1.172013 16 1 0 1.977666 -1.245861 0.512858 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4150140 3.8662589 2.4535433 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 144.1492847310 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.000032 -0.005439 -0.002609 Ang= 0.69 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.113041153644 A.U. after 15 cycles NFock= 14 Conv=0.34D-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 -0.001610562 0.005112834 -0.004419594 2 6 -0.002054830 -0.006172119 0.003149535 3 6 -0.002139271 0.006180122 0.003288046 4 6 -0.002060422 -0.004929607 -0.004563964 5 1 -0.000253282 0.000204539 -0.000100004 6 1 -0.000389991 -0.000101661 -0.000193268 7 1 -0.000354728 0.000104498 -0.000161996 8 1 -0.000082926 -0.000179676 -0.000188578 9 1 -0.000288094 0.000099418 -0.000600164 10 1 -0.000288706 -0.000299095 -0.000498791 11 6 0.004941956 -0.003711487 0.002513424 12 6 0.005113386 0.003599575 0.002252156 13 1 0.000310975 -0.000086023 -0.000339232 14 1 -0.000349811 -0.000334502 0.000119744 15 1 -0.000479931 0.000367229 0.000053832 16 1 -0.000013762 0.000145956 -0.000311145 ------------------------------------------------------------------- Cartesian Forces: Max 0.006180122 RMS 0.002477129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005665647 RMS 0.001167967 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 --- -0.04143 0.00170 0.00629 0.00860 0.01026 Eigenvalues --- 0.01211 0.01327 0.01507 0.01624 0.01875 Eigenvalues --- 0.02110 0.02330 0.02622 0.02685 0.03107 Eigenvalues --- 0.03415 0.04044 0.04287 0.04637 0.05444 Eigenvalues --- 0.05855 0.06099 0.06620 0.08063 0.09224 Eigenvalues --- 0.10751 0.10965 0.12152 0.21770 0.22639 Eigenvalues --- 0.25009 0.26078 0.26440 0.27072 0.27230 Eigenvalues --- 0.27325 0.27687 0.27909 0.40082 0.60193 Eigenvalues --- 0.61643 0.68894 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D18 D4 1 -0.54287 -0.50580 0.23522 -0.20392 0.19898 D21 D42 A17 D47 R12 1 -0.17092 0.16535 -0.16524 -0.16071 -0.12559 RFO step: Lambda0=3.905633249D-04 Lambda=-4.89716755D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00938918 RMS(Int)= 0.00017066 Iteration 2 RMS(Cart)= 0.00012208 RMS(Int)= 0.00009083 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58979 0.00505 0.00000 0.01831 0.01832 2.60811 R2 2.04578 0.00016 0.00000 -0.00068 -0.00068 2.04510 R3 2.05080 0.00001 0.00000 0.00083 0.00097 2.05178 R4 4.00383 0.00399 0.00000 -0.03220 -0.03220 3.97163 R5 2.68660 -0.00281 0.00000 -0.02401 -0.02398 2.66262 R6 2.05902 0.00002 0.00000 0.00025 0.00025 2.05927 R7 2.59003 0.00515 0.00000 0.01829 0.01830 2.60833 R8 2.05902 0.00002 0.00000 0.00021 0.00021 2.05923 R9 2.04580 0.00015 0.00000 -0.00057 -0.00057 2.04523 R10 2.05097 0.00014 0.00000 0.00046 0.00062 2.05159 R11 3.99922 0.00358 0.00000 -0.03057 -0.03054 3.96869 R12 4.36645 0.00129 0.00000 0.04005 0.03989 4.40634 R13 4.22940 0.00083 0.00000 0.07912 0.07919 4.30859 R14 4.37453 0.00141 0.00000 0.03019 0.03010 4.40463 R15 2.59277 0.00567 0.00000 0.01997 0.01995 2.61272 R16 2.04585 0.00018 0.00000 0.00068 0.00066 2.04651 R17 2.04777 0.00032 0.00000 -0.00020 -0.00020 2.04757 R18 2.04756 0.00030 0.00000 -0.00008 -0.00008 2.04748 R19 2.04633 0.00029 0.00000 0.00029 0.00029 2.04662 A1 2.11443 0.00020 0.00000 -0.00536 -0.00541 2.10902 A2 2.13429 -0.00001 0.00000 -0.00931 -0.00950 2.12479 A3 1.75138 0.00030 0.00000 -0.00661 -0.00663 1.74475 A4 1.97360 0.00002 0.00000 0.00368 0.00337 1.97697 A5 1.77467 0.00019 0.00000 0.00725 0.00724 1.78192 A6 2.10507 0.00056 0.00000 0.00055 0.00053 2.10560 A7 2.10255 -0.00008 0.00000 -0.00643 -0.00644 2.09611 A8 2.05902 -0.00037 0.00000 0.00770 0.00769 2.06671 A9 2.10515 0.00055 0.00000 0.00042 0.00040 2.10555 A10 2.05899 -0.00037 0.00000 0.00773 0.00772 2.06671 A11 2.10250 -0.00008 0.00000 -0.00637 -0.00639 2.09610 A12 2.11293 0.00020 0.00000 -0.00434 -0.00441 2.10852 A13 2.13223 0.00009 0.00000 -0.00759 -0.00775 2.12449 A14 1.75326 0.00031 0.00000 -0.00718 -0.00721 1.74605 A15 1.97609 -0.00010 0.00000 0.00123 0.00095 1.97704 A16 1.77782 0.00011 0.00000 0.00231 0.00228 1.78009 A17 1.44161 0.00110 0.00000 -0.03183 -0.03182 1.40978 A18 1.92043 -0.00039 0.00000 -0.00214 -0.00215 1.91828 A19 1.55124 -0.00019 0.00000 0.01959 0.01957 1.57080 A20 1.56675 0.00013 0.00000 0.01360 0.01374 1.58049 A21 1.72543 -0.00007 0.00000 -0.00316 -0.00306 1.72237 A22 2.04061 -0.00006 0.00000 0.01080 0.01072 2.05133 A23 2.11760 0.00039 0.00000 -0.00940 -0.00949 2.10810 A24 2.10760 -0.00011 0.00000 -0.00362 -0.00377 2.10383 A25 1.98951 -0.00011 0.00000 0.00152 0.00125 1.99076 A26 1.91781 -0.00051 0.00000 0.00167 0.00167 1.91948 A27 1.56992 0.00011 0.00000 0.00976 0.00988 1.57980 A28 1.55401 0.00009 0.00000 0.01492 0.01489 1.56891 A29 1.72245 -0.00018 0.00000 -0.00034 -0.00028 1.72217 A30 2.04304 -0.00012 0.00000 0.00818 0.00812 2.05116 A31 1.26959 0.00012 0.00000 0.01689 0.01702 1.28660 A32 2.10770 -0.00009 0.00000 -0.00362 -0.00375 2.10395 A33 2.11622 0.00030 0.00000 -0.00802 -0.00810 2.10812 A34 1.98962 -0.00008 0.00000 0.00173 0.00155 1.99118 D1 -2.96434 -0.00053 0.00000 -0.00504 -0.00502 -2.96935 D2 -0.02116 0.00009 0.00000 0.00664 0.00664 -0.01452 D3 0.57054 -0.00117 0.00000 0.02825 0.02824 0.59877 D4 -2.76947 -0.00055 0.00000 0.03992 0.03989 -2.72958 D5 -1.03508 0.00001 0.00000 -0.00300 -0.00300 -1.03809 D6 1.90810 0.00062 0.00000 0.00867 0.00865 1.91675 D7 0.90770 -0.00065 0.00000 0.00258 0.00259 0.91029 D8 -1.23780 -0.00048 0.00000 0.00193 0.00199 -1.23581 D9 3.05569 -0.00039 0.00000 0.00051 0.00051 3.05620 D10 3.09070 -0.00025 0.00000 -0.00308 -0.00317 3.08753 D11 0.94520 -0.00008 0.00000 -0.00373 -0.00377 0.94143 D12 -1.04450 0.00000 0.00000 -0.00515 -0.00525 -1.04975 D13 0.00216 0.00001 0.00000 -0.00301 -0.00301 -0.00085 D14 2.95018 0.00061 0.00000 0.00653 0.00660 2.95678 D15 -2.94585 -0.00062 0.00000 -0.01285 -0.01291 -2.95876 D16 0.00217 -0.00002 0.00000 -0.00331 -0.00331 -0.00114 D17 2.96573 0.00050 0.00000 0.00396 0.00395 2.96968 D18 -0.57191 0.00107 0.00000 -0.02859 -0.02858 -0.60049 D19 1.03187 0.00006 0.00000 0.00807 0.00809 1.03996 D20 0.02254 -0.00008 0.00000 -0.00740 -0.00739 0.01514 D21 2.76808 0.00049 0.00000 -0.03995 -0.03993 2.72816 D22 -1.91132 -0.00053 0.00000 -0.00329 -0.00326 -1.91458 D23 2.14215 -0.00045 0.00000 0.00907 0.00910 2.15126 D24 -1.36726 0.00014 0.00000 -0.02214 -0.02213 -1.38940 D25 -0.90281 0.00057 0.00000 -0.00488 -0.00488 -0.90769 D26 -3.05168 0.00031 0.00000 -0.00250 -0.00243 -3.05411 D27 1.24182 0.00042 0.00000 -0.00345 -0.00353 1.23829 D28 -3.08605 0.00019 0.00000 0.00175 0.00183 -3.08422 D29 1.04826 -0.00008 0.00000 0.00414 0.00428 1.05254 D30 -0.94142 0.00004 0.00000 0.00319 0.00318 -0.93824 D31 2.15266 0.00018 0.00000 0.00486 0.00484 2.15751 D32 -0.00253 0.00006 0.00000 0.00077 0.00079 -0.00174 D33 -0.46371 0.00019 0.00000 0.00422 0.00443 -0.45928 D34 1.78412 -0.00020 0.00000 0.01248 0.01257 1.79668 D35 -1.77324 0.00015 0.00000 -0.01537 -0.01523 -1.78847 D36 0.46022 -0.00001 0.00000 -0.00389 -0.00409 0.45613 D37 -0.00097 0.00012 0.00000 -0.00044 -0.00044 -0.00141 D38 2.24686 -0.00027 0.00000 0.00782 0.00769 2.25455 D39 -1.31049 0.00008 0.00000 -0.02003 -0.02011 -1.33059 D40 1.76715 -0.00026 0.00000 0.01953 0.01940 1.78655 D41 1.30597 -0.00013 0.00000 0.02298 0.02305 1.32902 D42 -2.72939 -0.00052 0.00000 0.03124 0.03118 -2.69821 D43 -0.00356 -0.00016 0.00000 0.00339 0.00339 -0.00017 D44 -1.78692 0.00021 0.00000 -0.01317 -0.01324 -1.80016 D45 -2.24810 0.00034 0.00000 -0.00972 -0.00959 -2.25770 D46 -0.00027 -0.00004 0.00000 -0.00146 -0.00146 -0.00173 D47 2.72556 0.00031 0.00000 -0.02931 -0.02926 2.69630 Item Value Threshold Converged? Maximum Force 0.005666 0.000450 NO RMS Force 0.001168 0.000300 NO Maximum Displacement 0.041492 0.001800 NO RMS Displacement 0.009398 0.001200 NO Predicted change in Energy=-5.161574D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.388138 1.407078 -0.504849 2 6 0 -1.261550 0.700489 0.296835 3 6 0 -1.255879 -0.708497 0.297452 4 6 0 -0.377382 -1.408740 -0.504452 5 1 0 -0.277063 2.477964 -0.395026 6 1 0 -1.840862 1.217019 1.061738 7 1 0 -1.830134 -1.228994 1.063448 8 1 0 -0.258138 -2.478717 -0.393622 9 1 0 -0.082846 -1.043377 -1.483435 10 1 0 -0.088383 1.042756 -1.482743 11 6 0 1.450123 -0.686899 0.237002 12 6 0 1.444484 0.695682 0.238485 13 1 0 1.979241 -1.238210 -0.530397 14 1 0 1.306562 -1.239071 1.158159 15 1 0 1.294850 1.244772 1.160460 16 1 0 1.969232 1.252983 -0.527669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380151 0.000000 3 C 2.423287 1.408997 0.000000 4 C 2.815839 2.423357 1.380271 0.000000 5 H 1.082218 2.146464 3.404576 3.889539 0.000000 6 H 2.144930 1.089716 2.152660 3.389592 2.481454 7 H 3.389364 2.152647 1.089696 2.145020 4.275596 8 H 3.889560 3.404544 2.146335 1.082291 4.956718 9 H 2.656231 2.756768 2.158636 1.085656 3.690826 10 H 1.085753 2.158788 2.756634 2.655261 1.810677 11 C 2.883450 3.046571 2.706763 2.100139 3.660463 12 C 2.101697 2.706667 3.044200 2.880927 2.557653 13 H 3.550026 3.865953 3.381114 2.362927 4.349619 14 H 3.555236 3.331511 2.754710 2.372494 4.328579 15 H 2.373193 2.752685 3.326599 3.550975 2.532037 16 H 2.362511 3.379794 3.863880 3.548508 2.562033 6 7 8 9 10 6 H 0.000000 7 H 2.446037 0.000000 8 H 4.275693 2.481135 0.000000 9 H 3.831176 3.094201 1.810696 0.000000 10 H 3.094501 3.831141 3.689956 2.086141 0.000000 11 C 3.890459 3.425926 2.554693 2.331732 2.883787 12 C 3.426810 3.886909 3.657224 2.884800 2.330829 13 H 4.812092 4.129379 2.561919 2.280010 3.222551 14 H 3.993488 3.138142 2.528445 2.991114 3.758586 15 H 3.137388 3.986786 4.323346 3.758172 2.990095 16 H 4.128477 4.809059 4.347957 3.224559 2.278188 11 12 13 14 15 11 C 0.000000 12 C 1.382593 0.000000 13 H 1.082965 2.148740 0.000000 14 H 1.083528 2.146646 1.817614 0.000000 15 H 2.146680 1.083480 3.081005 2.483872 0.000000 16 H 2.148799 1.083022 2.491214 3.080824 1.817866 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 -0.388124 -1.404650 0.508741 2 6 0 -1.265889 -0.692214 -0.282952 3 6 0 -1.251101 0.716706 -0.283371 4 6 0 -0.359138 1.411040 0.508746 5 1 0 -0.285226 -2.476204 0.397478 6 1 0 -1.857087 -1.204785 -1.041397 7 1 0 -1.830539 1.241108 -1.042773 8 1 0 -0.234220 2.480252 0.396782 9 1 0 -0.056000 1.043525 1.484291 10 1 0 -0.075053 -1.042528 1.483274 11 6 0 1.455212 0.677575 -0.253321 12 6 0 1.440603 -0.704939 -0.254996 13 1 0 1.996474 1.225251 0.508190 14 1 0 1.304895 1.230903 -1.172704 15 1 0 1.277073 -1.252812 -1.175335 16 1 0 1.970302 -1.265823 0.505112 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4084139 3.8923526 2.4681812 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 144.1825124924 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000097 -0.000283 0.005814 Ang= -0.67 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112764227116 A.U. after 14 cycles NFock= 13 Conv=0.49D-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 0.005160982 0.000578226 -0.000590599 2 6 -0.002141867 -0.003056531 0.002067364 3 6 -0.002149203 0.003040947 0.002050123 4 6 0.005132189 -0.000665472 -0.000494409 5 1 -0.000062154 0.000070036 -0.000079327 6 1 -0.000215628 0.000027957 -0.000137522 7 1 -0.000229917 -0.000031187 -0.000150274 8 1 -0.000082895 -0.000080544 -0.000114987 9 1 -0.000276841 0.000004642 -0.000239725 10 1 -0.000356061 0.000035638 -0.000225127 11 6 -0.003009216 -0.004868965 -0.001262085 12 6 -0.002892842 0.004946576 -0.001281560 13 1 0.000346776 0.000006276 -0.000010969 14 1 0.000198910 0.000017568 0.000215086 15 1 0.000232713 -0.000009882 0.000217408 16 1 0.000345054 -0.000015285 0.000036603 ------------------------------------------------------------------- Cartesian Forces: Max 0.005160982 RMS 0.001827905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003903291 RMS 0.000741904 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.07573 0.00175 0.00787 0.00910 0.01028 Eigenvalues --- 0.01285 0.01406 0.01523 0.01685 0.01901 Eigenvalues --- 0.02111 0.02387 0.02646 0.02857 0.03239 Eigenvalues --- 0.03415 0.04075 0.04285 0.04759 0.05448 Eigenvalues --- 0.05847 0.06248 0.06637 0.08058 0.09247 Eigenvalues --- 0.10752 0.10969 0.12151 0.21741 0.22617 Eigenvalues --- 0.24996 0.26078 0.26438 0.27069 0.27227 Eigenvalues --- 0.27315 0.27687 0.27907 0.39643 0.60190 Eigenvalues --- 0.61618 0.67878 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D18 1 -0.54243 -0.49889 0.22932 0.21223 -0.19847 D21 A17 D42 D47 R5 1 -0.18362 -0.18131 0.15644 -0.14741 -0.13301 RFO step: Lambda0=3.031079337D-04 Lambda=-8.93179579D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00464386 RMS(Int)= 0.00003378 Iteration 2 RMS(Cart)= 0.00002534 RMS(Int)= 0.00001922 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001922 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60811 0.00350 0.00000 -0.00148 -0.00148 2.60663 R2 2.04510 0.00005 0.00000 -0.00050 -0.00050 2.04459 R3 2.05178 0.00021 0.00000 -0.00036 -0.00035 2.05143 R4 3.97163 -0.00241 0.00000 0.02679 0.02679 3.99842 R5 2.66262 -0.00133 0.00000 0.00400 0.00400 2.66662 R6 2.05927 0.00003 0.00000 0.00004 0.00004 2.05931 R7 2.60833 0.00345 0.00000 -0.00168 -0.00168 2.60666 R8 2.05923 0.00003 0.00000 0.00007 0.00007 2.05930 R9 2.04523 0.00006 0.00000 -0.00059 -0.00059 2.04464 R10 2.05159 0.00019 0.00000 -0.00026 -0.00022 2.05137 R11 3.96869 -0.00213 0.00000 0.02873 0.02874 3.99743 R12 4.40634 -0.00056 0.00000 -0.00357 -0.00359 4.40275 R13 4.30859 -0.00012 0.00000 -0.01783 -0.01783 4.29076 R14 4.40463 -0.00038 0.00000 0.00300 0.00299 4.40761 R15 2.61272 0.00390 0.00000 -0.00225 -0.00225 2.61047 R16 2.04651 0.00029 0.00000 -0.00013 -0.00013 2.04637 R17 2.04757 0.00015 0.00000 -0.00028 -0.00028 2.04729 R18 2.04748 0.00015 0.00000 -0.00022 -0.00022 2.04726 R19 2.04662 0.00013 0.00000 -0.00032 -0.00032 2.04630 A1 2.10902 0.00001 0.00000 0.00226 0.00225 2.11127 A2 2.12479 -0.00030 0.00000 0.00071 0.00067 2.12546 A3 1.74475 -0.00023 0.00000 -0.00093 -0.00094 1.74381 A4 1.97697 0.00002 0.00000 0.00166 0.00163 1.97860 A5 1.78192 0.00003 0.00000 0.00006 0.00006 1.78197 A6 2.10560 0.00005 0.00000 0.00190 0.00189 2.10749 A7 2.09611 0.00001 0.00000 0.00066 0.00065 2.09676 A8 2.06671 -0.00005 0.00000 -0.00179 -0.00180 2.06491 A9 2.10555 0.00002 0.00000 0.00191 0.00191 2.10745 A10 2.06671 -0.00003 0.00000 -0.00173 -0.00174 2.06498 A11 2.09610 0.00002 0.00000 0.00065 0.00065 2.09675 A12 2.10852 0.00007 0.00000 0.00261 0.00260 2.11112 A13 2.12449 -0.00021 0.00000 0.00143 0.00136 2.12585 A14 1.74605 -0.00026 0.00000 -0.00127 -0.00129 1.74476 A15 1.97704 -0.00003 0.00000 0.00139 0.00136 1.97840 A16 1.78009 0.00005 0.00000 0.00286 0.00286 1.78295 A17 1.40978 -0.00067 0.00000 0.01425 0.01427 1.42405 A18 1.91828 0.00000 0.00000 0.00028 0.00028 1.91856 A19 1.57080 0.00023 0.00000 -0.00747 -0.00748 1.56332 A20 1.58049 0.00001 0.00000 -0.00899 -0.00896 1.57153 A21 1.72237 -0.00013 0.00000 0.00017 0.00020 1.72257 A22 2.05133 0.00016 0.00000 -0.00867 -0.00869 2.04264 A23 2.10810 -0.00021 0.00000 0.00200 0.00198 2.11008 A24 2.10383 0.00003 0.00000 0.00223 0.00219 2.10602 A25 1.99076 0.00009 0.00000 0.00254 0.00246 1.99322 A26 1.91948 0.00000 0.00000 -0.00182 -0.00182 1.91766 A27 1.57980 0.00004 0.00000 -0.00736 -0.00734 1.57245 A28 1.56891 0.00014 0.00000 -0.00530 -0.00530 1.56360 A29 1.72217 -0.00016 0.00000 -0.00153 -0.00152 1.72065 A30 2.05116 0.00018 0.00000 -0.00773 -0.00774 2.04341 A31 1.28660 0.00014 0.00000 -0.00445 -0.00444 1.28216 A32 2.10395 0.00002 0.00000 0.00208 0.00204 2.10600 A33 2.10812 -0.00013 0.00000 0.00223 0.00220 2.11032 A34 1.99118 0.00004 0.00000 0.00176 0.00171 1.99288 D1 -2.96935 -0.00010 0.00000 -0.00303 -0.00303 -2.97238 D2 -0.01452 -0.00006 0.00000 0.00153 0.00153 -0.01299 D3 0.59877 0.00065 0.00000 -0.01640 -0.01641 0.58237 D4 -2.72958 0.00068 0.00000 -0.01185 -0.01185 -2.74143 D5 -1.03809 -0.00022 0.00000 -0.00268 -0.00269 -1.04077 D6 1.91675 -0.00018 0.00000 0.00187 0.00187 1.91861 D7 0.91029 0.00011 0.00000 -0.00091 -0.00090 0.90939 D8 -1.23581 0.00008 0.00000 0.00049 0.00050 -1.23531 D9 3.05620 0.00004 0.00000 -0.00120 -0.00120 3.05500 D10 3.08753 0.00005 0.00000 0.00120 0.00120 3.08873 D11 0.94143 0.00002 0.00000 0.00261 0.00261 0.94403 D12 -1.04975 -0.00002 0.00000 0.00092 0.00090 -1.04885 D13 -0.00085 0.00001 0.00000 0.00187 0.00187 0.00102 D14 2.95678 0.00005 0.00000 0.00703 0.00703 2.96381 D15 -2.95876 -0.00003 0.00000 -0.00286 -0.00286 -2.96162 D16 -0.00114 0.00001 0.00000 0.00230 0.00230 0.00117 D17 2.96968 0.00002 0.00000 0.00266 0.00266 2.97234 D18 -0.60049 -0.00048 0.00000 0.01814 0.01814 -0.58236 D19 1.03996 0.00012 0.00000 -0.00106 -0.00104 1.03892 D20 0.01514 -0.00001 0.00000 -0.00234 -0.00235 0.01280 D21 2.72816 -0.00051 0.00000 0.01313 0.01313 2.74128 D22 -1.91458 0.00009 0.00000 -0.00606 -0.00605 -1.92063 D23 2.15126 0.00023 0.00000 -0.01066 -0.01065 2.14061 D24 -1.38940 -0.00021 0.00000 0.00403 0.00404 -1.38536 D25 -0.90769 -0.00009 0.00000 0.00148 0.00146 -0.90623 D26 -3.05411 0.00004 0.00000 0.00246 0.00246 -3.05166 D27 1.23829 -0.00005 0.00000 0.00004 0.00001 1.23830 D28 -3.08422 -0.00008 0.00000 -0.00191 -0.00190 -3.08612 D29 1.05254 0.00005 0.00000 -0.00093 -0.00091 1.05164 D30 -0.93824 -0.00004 0.00000 -0.00334 -0.00335 -0.94159 D31 2.15751 0.00000 0.00000 -0.00218 -0.00215 2.15536 D32 -0.00174 -0.00002 0.00000 0.00002 0.00003 -0.00171 D33 -0.45928 -0.00007 0.00000 0.00085 0.00088 -0.45841 D34 1.79668 0.00003 0.00000 -0.00950 -0.00949 1.78719 D35 -1.78847 -0.00014 0.00000 0.00688 0.00691 -1.78156 D36 0.45613 0.00005 0.00000 0.00010 0.00007 0.45620 D37 -0.00141 0.00000 0.00000 0.00092 0.00091 -0.00050 D38 2.25455 0.00011 0.00000 -0.00943 -0.00945 2.24510 D39 -1.33059 -0.00006 0.00000 0.00696 0.00694 -1.32365 D40 1.78655 0.00016 0.00000 -0.00826 -0.00827 1.77829 D41 1.32902 0.00011 0.00000 -0.00743 -0.00743 1.32159 D42 -2.69821 0.00022 0.00000 -0.01778 -0.01779 -2.71600 D43 -0.00017 0.00005 0.00000 -0.00140 -0.00140 -0.00156 D44 -1.80016 -0.00006 0.00000 0.01010 0.01009 -1.79007 D45 -2.25770 -0.00011 0.00000 0.01092 0.01093 -2.24676 D46 -0.00173 0.00000 0.00000 0.00057 0.00057 -0.00116 D47 2.69630 -0.00017 0.00000 0.01695 0.01696 2.71327 Item Value Threshold Converged? Maximum Force 0.003903 0.000450 NO RMS Force 0.000742 0.000300 NO Maximum Displacement 0.018013 0.001800 NO RMS Displacement 0.004644 0.001200 NO Predicted change in Energy= 1.074502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.393265 1.409276 -0.505512 2 6 0 -1.262808 0.701110 0.297639 3 6 0 -1.258144 -0.709996 0.297591 4 6 0 -0.383095 -1.412313 -0.504741 5 1 0 -0.282953 2.480198 -0.397928 6 1 0 -1.843167 1.215980 1.062899 7 1 0 -1.835956 -1.228805 1.062109 8 1 0 -0.265874 -2.482513 -0.396988 9 1 0 -0.075776 -1.041554 -1.477618 10 1 0 -0.084722 1.040299 -1.478712 11 6 0 1.459098 -0.685364 0.238604 12 6 0 1.454016 0.696027 0.239979 13 1 0 1.979572 -1.238776 -0.533084 14 1 0 1.307951 -1.239395 1.157251 15 1 0 1.297733 1.247070 1.159547 16 1 0 1.971508 1.254994 -0.529650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379368 0.000000 3 C 2.425759 1.411114 0.000000 4 C 2.821607 2.425751 1.379383 0.000000 5 H 1.081951 2.146878 3.407651 3.895264 0.000000 6 H 2.144642 1.089738 2.153446 3.390756 2.483250 7 H 3.390909 2.153482 1.089732 2.144645 4.277877 8 H 3.895385 3.407615 2.146825 1.081979 4.962741 9 H 2.655627 2.756349 2.158540 1.085540 3.689362 10 H 1.085569 2.158323 2.756031 2.655739 1.811270 11 C 2.893523 3.055253 2.717994 2.115347 3.668883 12 C 2.115875 2.717440 3.055492 2.893904 2.570458 13 H 3.555741 3.868629 3.384145 2.369201 4.355233 14 H 3.560108 3.333661 2.757557 2.377342 4.334159 15 H 2.378698 2.756325 3.332505 3.559123 2.538681 16 H 2.369923 3.384080 3.869906 3.557991 2.569255 6 7 8 9 10 6 H 0.000000 7 H 2.444795 0.000000 8 H 4.277613 2.483125 0.000000 9 H 3.830712 3.095725 1.811149 0.000000 10 H 3.095606 3.830330 3.689600 2.081872 0.000000 11 C 3.898657 3.439604 2.570846 2.329835 2.882788 12 C 3.437871 3.899332 3.669723 2.882636 2.332409 13 H 4.815218 4.135577 2.570493 2.270572 3.217095 14 H 3.995912 3.145364 2.537307 2.982680 3.752977 15 H 3.142541 3.994930 4.333297 3.752195 2.985690 16 H 4.133942 4.816611 4.358031 3.219340 2.274839 11 12 13 14 15 11 C 0.000000 12 C 1.381401 0.000000 13 H 1.082895 2.148790 0.000000 14 H 1.083378 2.146760 1.818876 0.000000 15 H 2.146736 1.083364 3.083721 2.486487 0.000000 16 H 2.148899 1.082854 2.493785 3.083491 1.818632 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 -0.378754 -1.410982 0.509711 2 6 0 -1.259588 -0.706845 -0.284630 3 6 0 -1.261322 0.704268 -0.284703 4 6 0 -0.381387 1.410624 0.508690 5 1 0 -0.264683 -2.481404 0.401073 6 1 0 -1.845325 -1.224416 -1.043946 7 1 0 -1.849193 1.220376 -1.043358 8 1 0 -0.270117 2.481333 0.399700 9 1 0 -0.062555 1.041357 1.478425 10 1 0 -0.062049 -1.040515 1.479718 11 6 0 1.456462 0.691961 -0.253233 12 6 0 1.457629 -0.689440 -0.254484 13 1 0 1.982209 1.247802 0.513116 14 1 0 1.293510 1.245210 -1.170332 15 1 0 1.294544 -1.241276 -1.172394 16 1 0 1.985418 -1.245979 0.509894 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3987999 3.8648671 2.4542983 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 144.0395992472 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.000154 0.000715 -0.005459 Ang= 0.63 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860409844 A.U. after 14 cycles NFock= 13 Conv=0.23D-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 -0.000225395 0.000111657 -0.000178598 2 6 -0.000031399 0.000322520 0.000058984 3 6 -0.000002026 -0.000322442 0.000058460 4 6 -0.000278863 -0.000113708 -0.000224796 5 1 0.000038166 -0.000022274 0.000013888 6 1 -0.000009211 0.000011117 -0.000002611 7 1 0.000011057 -0.000009437 0.000013267 8 1 0.000050502 0.000031922 0.000025716 9 1 -0.000075528 0.000002860 -0.000045861 10 1 0.000006049 0.000003201 0.000009039 11 6 0.000401848 0.000081060 0.000189132 12 6 0.000349770 -0.000095581 0.000144377 13 1 -0.000022523 0.000002681 0.000033155 14 1 -0.000061992 0.000005639 -0.000040744 15 1 -0.000068366 -0.000005273 -0.000036745 16 1 -0.000082087 -0.000003942 -0.000016664 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401848 RMS 0.000132568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329219 RMS 0.000050896 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 --- -0.08171 0.00176 0.00819 0.00931 0.01033 Eigenvalues --- 0.01306 0.01446 0.01539 0.01706 0.01880 Eigenvalues --- 0.02113 0.02426 0.02647 0.02898 0.03340 Eigenvalues --- 0.03451 0.04108 0.04283 0.04732 0.05453 Eigenvalues --- 0.05850 0.06230 0.06633 0.08058 0.09206 Eigenvalues --- 0.10752 0.10969 0.12151 0.21755 0.22627 Eigenvalues --- 0.24999 0.26078 0.26439 0.27071 0.27227 Eigenvalues --- 0.27311 0.27687 0.27906 0.39585 0.60193 Eigenvalues --- 0.61612 0.67766 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D18 1 -0.54244 -0.50244 0.22495 0.21006 -0.19570 A17 D21 D42 D47 R5 1 -0.18411 -0.18221 0.15673 -0.14655 -0.14204 RFO step: Lambda0=1.445404727D-06 Lambda=-1.83520855D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00108317 RMS(Int)= 0.00000101 Iteration 2 RMS(Cart)= 0.00000087 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60663 0.00005 0.00000 0.00074 0.00074 2.60737 R2 2.04459 -0.00002 0.00000 -0.00008 -0.00008 2.04452 R3 2.05143 -0.00002 0.00000 0.00000 0.00000 2.05143 R4 3.99842 0.00020 0.00000 -0.00210 -0.00210 3.99633 R5 2.66662 0.00033 0.00000 0.00010 0.00010 2.66672 R6 2.05931 0.00001 0.00000 -0.00014 -0.00014 2.05916 R7 2.60666 0.00004 0.00000 0.00073 0.00073 2.60738 R8 2.05930 0.00001 0.00000 -0.00013 -0.00013 2.05916 R9 2.04464 -0.00002 0.00000 -0.00012 -0.00012 2.04452 R10 2.05137 -0.00001 0.00000 0.00004 0.00004 2.05141 R11 3.99743 0.00021 0.00000 -0.00138 -0.00138 3.99604 R12 4.40275 0.00010 0.00000 0.00442 0.00442 4.40717 R13 4.29076 0.00006 0.00000 0.00634 0.00634 4.29710 R14 4.40761 0.00005 0.00000 0.00026 0.00026 4.40788 R15 2.61047 -0.00001 0.00000 0.00070 0.00070 2.61117 R16 2.04637 -0.00005 0.00000 -0.00017 -0.00017 2.04620 R17 2.04729 -0.00003 0.00000 -0.00009 -0.00009 2.04719 R18 2.04726 -0.00002 0.00000 -0.00006 -0.00006 2.04720 R19 2.04630 -0.00003 0.00000 -0.00011 -0.00011 2.04619 A1 2.11127 0.00000 0.00000 -0.00003 -0.00003 2.11124 A2 2.12546 0.00002 0.00000 -0.00028 -0.00028 2.12519 A3 1.74381 0.00002 0.00000 0.00025 0.00025 1.74406 A4 1.97860 0.00001 0.00000 0.00003 0.00003 1.97863 A5 1.78197 -0.00002 0.00000 -0.00066 -0.00066 1.78131 A6 2.10749 -0.00004 0.00000 -0.00071 -0.00071 2.10677 A7 2.09676 0.00001 0.00000 0.00017 0.00017 2.09693 A8 2.06491 0.00003 0.00000 0.00052 0.00052 2.06543 A9 2.10745 -0.00003 0.00000 -0.00064 -0.00064 2.10682 A10 2.06498 0.00002 0.00000 0.00045 0.00045 2.06542 A11 2.09675 0.00001 0.00000 0.00015 0.00015 2.09690 A12 2.11112 -0.00001 0.00000 0.00010 0.00010 2.11122 A13 2.12585 0.00002 0.00000 -0.00059 -0.00059 2.12526 A14 1.74476 0.00002 0.00000 -0.00056 -0.00056 1.74420 A15 1.97840 0.00001 0.00000 0.00026 0.00026 1.97866 A16 1.78295 -0.00003 0.00000 -0.00177 -0.00177 1.78118 A17 1.42405 0.00003 0.00000 -0.00348 -0.00348 1.42058 A18 1.91856 0.00000 0.00000 -0.00060 -0.00060 1.91796 A19 1.56332 -0.00003 0.00000 0.00011 0.00011 1.56344 A20 1.57153 -0.00001 0.00000 0.00053 0.00053 1.57206 A21 1.72257 0.00000 0.00000 -0.00128 -0.00128 1.72129 A22 2.04264 -0.00003 0.00000 0.00038 0.00037 2.04301 A23 2.11008 0.00000 0.00000 0.00004 0.00004 2.11012 A24 2.10602 0.00002 0.00000 -0.00022 -0.00023 2.10579 A25 1.99322 0.00000 0.00000 0.00021 0.00021 1.99343 A26 1.91766 0.00002 0.00000 0.00015 0.00015 1.91782 A27 1.57245 -0.00003 0.00000 -0.00042 -0.00042 1.57203 A28 1.56360 -0.00003 0.00000 0.00009 0.00009 1.56369 A29 1.72065 0.00002 0.00000 0.00019 0.00019 1.72084 A30 2.04341 -0.00004 0.00000 -0.00039 -0.00039 2.04302 A31 1.28216 -0.00002 0.00000 0.00001 0.00001 1.28218 A32 2.10600 0.00001 0.00000 -0.00023 -0.00023 2.10577 A33 2.11032 0.00000 0.00000 -0.00014 -0.00014 2.11019 A34 1.99288 0.00000 0.00000 0.00047 0.00047 1.99335 D1 -2.97238 0.00003 0.00000 0.00081 0.00081 -2.97157 D2 -0.01299 0.00003 0.00000 0.00072 0.00072 -0.01228 D3 0.58237 -0.00004 0.00000 0.00162 0.00162 0.58398 D4 -2.74143 -0.00005 0.00000 0.00152 0.00152 -2.73991 D5 -1.04077 0.00002 0.00000 0.00016 0.00016 -1.04062 D6 1.91861 0.00002 0.00000 0.00006 0.00006 1.91868 D7 0.90939 0.00002 0.00000 -0.00018 -0.00018 0.90921 D8 -1.23531 0.00001 0.00000 0.00022 0.00022 -1.23509 D9 3.05500 0.00001 0.00000 -0.00025 -0.00025 3.05474 D10 3.08873 0.00002 0.00000 -0.00036 -0.00036 3.08837 D11 0.94403 0.00001 0.00000 0.00004 0.00004 0.94407 D12 -1.04885 0.00001 0.00000 -0.00043 -0.00043 -1.04928 D13 0.00102 -0.00001 0.00000 -0.00113 -0.00113 -0.00011 D14 2.96381 -0.00001 0.00000 -0.00136 -0.00136 2.96245 D15 -2.96162 -0.00001 0.00000 -0.00101 -0.00101 -2.96263 D16 0.00117 -0.00001 0.00000 -0.00123 -0.00123 -0.00006 D17 2.97234 -0.00003 0.00000 -0.00082 -0.00082 2.97152 D18 -0.58236 0.00003 0.00000 -0.00141 -0.00141 -0.58377 D19 1.03892 0.00000 0.00000 0.00173 0.00173 1.04065 D20 0.01280 -0.00003 0.00000 -0.00062 -0.00062 0.01217 D21 2.74128 0.00003 0.00000 -0.00121 -0.00121 2.74007 D22 -1.92063 0.00000 0.00000 0.00193 0.00193 -1.91870 D23 2.14061 -0.00002 0.00000 0.00144 0.00144 2.14206 D24 -1.38536 0.00003 0.00000 0.00088 0.00088 -1.38448 D25 -0.90623 -0.00003 0.00000 -0.00218 -0.00218 -0.90841 D26 -3.05166 -0.00002 0.00000 -0.00214 -0.00214 -3.05379 D27 1.23830 -0.00001 0.00000 -0.00234 -0.00234 1.23597 D28 -3.08612 -0.00002 0.00000 -0.00143 -0.00143 -3.08755 D29 1.05164 -0.00001 0.00000 -0.00138 -0.00138 1.05025 D30 -0.94159 0.00000 0.00000 -0.00159 -0.00159 -0.94318 D31 2.15536 -0.00001 0.00000 -0.00198 -0.00198 2.15338 D32 -0.00171 0.00000 0.00000 0.00123 0.00123 -0.00047 D33 -0.45841 0.00002 0.00000 0.00120 0.00120 -0.45720 D34 1.78719 -0.00001 0.00000 0.00069 0.00069 1.78788 D35 -1.78156 0.00003 0.00000 0.00108 0.00108 -1.78048 D36 0.45620 -0.00001 0.00000 0.00031 0.00031 0.45651 D37 -0.00050 0.00000 0.00000 0.00028 0.00028 -0.00022 D38 2.24510 -0.00003 0.00000 -0.00023 -0.00023 2.24487 D39 -1.32365 0.00002 0.00000 0.00016 0.00016 -1.32349 D40 1.77829 -0.00003 0.00000 0.00099 0.00099 1.77927 D41 1.32159 -0.00002 0.00000 0.00096 0.00096 1.32254 D42 -2.71600 -0.00004 0.00000 0.00044 0.00044 -2.71556 D43 -0.00156 0.00000 0.00000 0.00083 0.00083 -0.00073 D44 -1.79007 0.00001 0.00000 0.00109 0.00109 -1.78897 D45 -2.24676 0.00002 0.00000 0.00106 0.00106 -2.24570 D46 -0.00116 0.00000 0.00000 0.00055 0.00055 -0.00061 D47 2.71327 0.00004 0.00000 0.00094 0.00094 2.71421 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.003918 0.001800 NO RMS Displacement 0.001083 0.001200 YES Predicted change in Energy=-1.949003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392691 1.408878 -0.505480 2 6 0 -1.262812 0.701090 0.298055 3 6 0 -1.257719 -0.710068 0.298014 4 6 0 -0.382623 -1.411564 -0.505645 5 1 0 -0.281646 2.479682 -0.397871 6 1 0 -1.843195 1.216249 1.062993 7 1 0 -1.834321 -1.229441 1.062962 8 1 0 -0.263853 -2.481543 -0.398032 9 1 0 -0.077850 -1.040255 -1.479135 10 1 0 -0.085345 1.039820 -1.479026 11 6 0 1.458547 -0.685743 0.239250 12 6 0 1.453554 0.696021 0.239803 13 1 0 1.979605 -1.239635 -0.531571 14 1 0 1.306444 -1.238985 1.158155 15 1 0 1.296891 1.247391 1.159070 16 1 0 1.971131 1.254341 -0.530157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379762 0.000000 3 C 2.425656 1.411167 0.000000 4 C 2.820460 2.425691 1.379767 0.000000 5 H 1.081911 2.147181 3.407561 3.894048 0.000000 6 H 2.145035 1.089662 2.153757 3.391062 2.483711 7 H 3.391023 2.153754 1.089663 2.145023 4.278133 8 H 3.894037 3.407582 2.147178 1.081916 4.961257 9 H 2.654313 2.755870 2.158558 1.085559 3.687901 10 H 1.085568 2.158514 2.755801 2.654266 1.811252 11 C 2.892948 3.054924 2.717010 2.114614 3.667985 12 C 2.114766 2.716995 3.054746 2.892949 2.568851 13 H 3.555713 3.868845 3.383625 2.368619 4.354819 14 H 3.558922 3.332377 2.755817 2.377175 4.332635 15 H 2.377287 2.755335 3.331530 3.558382 2.536609 16 H 2.368997 3.383845 3.869139 3.556376 2.567872 6 7 8 9 10 6 H 0.000000 7 H 2.445706 0.000000 8 H 4.278152 2.483673 0.000000 9 H 3.830230 3.095681 1.811268 0.000000 10 H 3.095646 3.830165 3.687874 2.080088 0.000000 11 C 3.898414 3.437599 2.568597 2.332175 2.883339 12 C 3.437562 3.898091 3.667865 2.883504 2.332548 13 H 4.815372 4.133845 2.567738 2.273928 3.218323 14 H 3.994678 3.142221 2.536041 2.985140 3.752966 15 H 3.141710 3.993547 4.331910 3.752780 2.985500 16 H 4.133843 4.815461 4.355392 3.219324 2.274965 11 12 13 14 15 11 C 0.000000 12 C 1.381773 0.000000 13 H 1.082803 2.149073 0.000000 14 H 1.083328 2.146919 1.818880 0.000000 15 H 2.146907 1.083330 3.083775 2.486395 0.000000 16 H 2.149106 1.082796 2.493991 3.083648 1.818828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.380270 -1.410028 0.509777 2 6 0 -1.260683 -0.705012 -0.284935 3 6 0 -1.259932 0.706155 -0.285062 4 6 0 -0.378880 1.410432 0.509608 5 1 0 -0.267029 -2.480497 0.401133 6 1 0 -1.847219 -1.222040 -1.043895 7 1 0 -1.845871 1.223666 -1.044155 8 1 0 -0.264503 2.480759 0.400706 9 1 0 -0.063091 1.040172 1.479981 10 1 0 -0.064186 -1.039916 1.480120 11 6 0 1.456853 0.690194 -0.253895 12 6 0 1.456106 -0.691579 -0.254284 13 1 0 1.984008 1.245773 0.511547 14 1 0 1.293720 1.242861 -1.171253 15 1 0 1.291810 -1.243533 -1.171866 16 1 0 1.983195 -1.248217 0.510424 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3992912 3.8662021 2.4556466 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 144.0480679895 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000036 0.000719 Ang= -0.08 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860259651 A.U. after 12 cycles NFock= 11 Conv=0.90D-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 -0.000039824 -0.000008167 -0.000000196 2 6 0.000028688 -0.000015838 -0.000011496 3 6 0.000021576 0.000008613 -0.000019873 4 6 -0.000036641 0.000011621 0.000018238 5 1 -0.000007323 0.000001833 0.000003002 6 1 -0.000001406 0.000002415 -0.000003913 7 1 -0.000003406 -0.000002197 -0.000004878 8 1 -0.000015312 -0.000003150 -0.000002762 9 1 -0.000030901 -0.000007447 -0.000016965 10 1 -0.000012579 0.000007025 -0.000005826 11 6 0.000015475 0.000062970 0.000002646 12 6 0.000007719 -0.000057400 0.000010348 13 1 0.000039325 0.000003658 0.000024160 14 1 0.000005967 0.000002738 -0.000002290 15 1 0.000019950 -0.000003452 0.000002394 16 1 0.000008691 -0.000003224 0.000007410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000062970 RMS 0.000019336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052438 RMS 0.000009974 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 --- -0.08021 0.00133 0.00818 0.00888 0.01037 Eigenvalues --- 0.01318 0.01407 0.01565 0.01676 0.01879 Eigenvalues --- 0.02113 0.02432 0.02646 0.02892 0.03347 Eigenvalues --- 0.03459 0.04130 0.04287 0.04706 0.05451 Eigenvalues --- 0.05852 0.06225 0.06605 0.08048 0.09151 Eigenvalues --- 0.10747 0.10968 0.12150 0.21753 0.22625 Eigenvalues --- 0.24999 0.26078 0.26441 0.27071 0.27226 Eigenvalues --- 0.27312 0.27687 0.27907 0.39720 0.60193 Eigenvalues --- 0.61614 0.67982 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D18 1 -0.54080 -0.50434 0.22158 0.20583 -0.19517 D21 A17 D42 D47 R5 1 -0.18046 -0.17862 0.15997 -0.15244 -0.14230 RFO step: Lambda0=1.473631338D-08 Lambda=-1.33098225D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00044212 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60737 -0.00003 0.00000 0.00004 0.00004 2.60742 R2 2.04452 0.00000 0.00000 0.00002 0.00002 2.04453 R3 2.05143 -0.00001 0.00000 -0.00002 -0.00002 2.05140 R4 3.99633 0.00003 0.00000 -0.00012 -0.00012 3.99621 R5 2.66672 -0.00002 0.00000 -0.00014 -0.00014 2.66658 R6 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R7 2.60738 -0.00004 0.00000 0.00001 0.00001 2.60739 R8 2.05916 0.00000 0.00000 0.00001 0.00001 2.05918 R9 2.04452 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05141 0.00000 0.00000 -0.00002 -0.00002 2.05139 R11 3.99604 0.00003 0.00000 0.00031 0.00031 3.99636 R12 4.40717 0.00001 0.00000 0.00057 0.00057 4.40774 R13 4.29710 0.00002 0.00000 0.00182 0.00182 4.29893 R14 4.40788 0.00002 0.00000 0.00031 0.00031 4.40819 R15 2.61117 -0.00005 0.00000 0.00000 0.00000 2.61117 R16 2.04620 0.00000 0.00000 -0.00002 -0.00002 2.04618 R17 2.04719 0.00000 0.00000 0.00000 0.00000 2.04719 R18 2.04720 0.00000 0.00000 0.00000 0.00000 2.04720 R19 2.04619 0.00000 0.00000 0.00000 0.00000 2.04618 A1 2.11124 0.00000 0.00000 -0.00011 -0.00011 2.11113 A2 2.12519 0.00000 0.00000 0.00001 0.00001 2.12520 A3 1.74406 0.00000 0.00000 0.00003 0.00003 1.74409 A4 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A5 1.78131 0.00000 0.00000 -0.00001 -0.00001 1.78130 A6 2.10677 0.00001 0.00000 0.00009 0.00009 2.10686 A7 2.09693 -0.00001 0.00000 -0.00009 -0.00009 2.09684 A8 2.06543 0.00000 0.00000 0.00001 0.00001 2.06544 A9 2.10682 0.00000 0.00000 0.00001 0.00001 2.10683 A10 2.06542 0.00000 0.00000 0.00004 0.00004 2.06546 A11 2.09690 0.00000 0.00000 -0.00004 -0.00004 2.09686 A12 2.11122 0.00000 0.00000 -0.00005 -0.00005 2.11117 A13 2.12526 0.00000 0.00000 -0.00001 -0.00001 2.12525 A14 1.74420 0.00000 0.00000 -0.00019 -0.00019 1.74401 A15 1.97866 0.00000 0.00000 -0.00005 -0.00005 1.97860 A16 1.78118 0.00001 0.00000 0.00034 0.00034 1.78152 A17 1.42058 0.00001 0.00000 -0.00041 -0.00041 1.42017 A18 1.91796 0.00000 0.00000 -0.00005 -0.00005 1.91791 A19 1.56344 0.00001 0.00000 0.00030 0.00030 1.56374 A20 1.57206 0.00000 0.00000 0.00002 0.00002 1.57207 A21 1.72129 0.00000 0.00000 -0.00031 -0.00031 1.72098 A22 2.04301 0.00000 0.00000 0.00004 0.00004 2.04305 A23 2.11012 0.00000 0.00000 0.00006 0.00006 2.11018 A24 2.10579 0.00000 0.00000 -0.00007 -0.00007 2.10572 A25 1.99343 0.00000 0.00000 -0.00010 -0.00010 1.99333 A26 1.91782 0.00000 0.00000 0.00007 0.00007 1.91788 A27 1.57203 0.00001 0.00000 -0.00011 -0.00011 1.57192 A28 1.56369 0.00000 0.00000 0.00039 0.00039 1.56408 A29 1.72084 0.00000 0.00000 0.00040 0.00040 1.72124 A30 2.04302 0.00000 0.00000 -0.00022 -0.00022 2.04280 A31 1.28218 0.00000 0.00000 0.00012 0.00012 1.28230 A32 2.10577 -0.00001 0.00000 -0.00004 -0.00004 2.10573 A33 2.11019 0.00000 0.00000 -0.00007 -0.00007 2.11012 A34 1.99335 0.00000 0.00000 -0.00004 -0.00004 1.99331 D1 -2.97157 -0.00001 0.00000 -0.00011 -0.00011 -2.97168 D2 -0.01228 0.00000 0.00000 -0.00003 -0.00003 -0.01231 D3 0.58398 0.00000 0.00000 0.00014 0.00014 0.58412 D4 -2.73991 0.00000 0.00000 0.00022 0.00022 -2.73969 D5 -1.04062 0.00000 0.00000 -0.00015 -0.00015 -1.04077 D6 1.91868 0.00000 0.00000 -0.00007 -0.00007 1.91860 D7 0.90921 -0.00001 0.00000 -0.00072 -0.00072 0.90849 D8 -1.23509 0.00000 0.00000 -0.00065 -0.00065 -1.23574 D9 3.05474 0.00000 0.00000 -0.00061 -0.00061 3.05413 D10 3.08837 -0.00001 0.00000 -0.00083 -0.00083 3.08754 D11 0.94407 0.00000 0.00000 -0.00076 -0.00076 0.94331 D12 -1.04928 0.00000 0.00000 -0.00072 -0.00072 -1.05000 D13 -0.00011 0.00000 0.00000 0.00033 0.00033 0.00021 D14 2.96245 0.00000 0.00000 0.00037 0.00037 2.96282 D15 -2.96263 0.00000 0.00000 0.00026 0.00026 -2.96237 D16 -0.00006 0.00000 0.00000 0.00031 0.00031 0.00024 D17 2.97152 0.00001 0.00000 0.00018 0.00018 2.97170 D18 -0.58377 0.00000 0.00000 -0.00016 -0.00016 -0.58393 D19 1.04065 0.00000 0.00000 -0.00009 -0.00009 1.04056 D20 0.01217 0.00000 0.00000 0.00012 0.00012 0.01230 D21 2.74007 0.00000 0.00000 -0.00021 -0.00021 2.73986 D22 -1.91870 -0.00001 0.00000 -0.00014 -0.00014 -1.91884 D23 2.14206 0.00000 0.00000 -0.00001 -0.00001 2.14205 D24 -1.38448 -0.00001 0.00000 -0.00032 -0.00032 -1.38480 D25 -0.90841 0.00000 0.00000 -0.00070 -0.00070 -0.90911 D26 -3.05379 0.00000 0.00000 -0.00088 -0.00088 -3.05467 D27 1.23597 0.00000 0.00000 -0.00079 -0.00079 1.23518 D28 -3.08755 0.00001 0.00000 -0.00070 -0.00070 -3.08825 D29 1.05025 0.00000 0.00000 -0.00088 -0.00088 1.04937 D30 -0.94318 0.00000 0.00000 -0.00079 -0.00079 -0.94396 D31 2.15338 0.00000 0.00000 -0.00070 -0.00070 2.15267 D32 -0.00047 0.00000 0.00000 0.00086 0.00086 0.00038 D33 -0.45720 0.00000 0.00000 0.00072 0.00072 -0.45648 D34 1.78788 0.00000 0.00000 0.00074 0.00074 1.78863 D35 -1.78048 -0.00001 0.00000 0.00035 0.00035 -1.78013 D36 0.45651 0.00000 0.00000 0.00064 0.00064 0.45715 D37 -0.00022 0.00000 0.00000 0.00051 0.00051 0.00029 D38 2.24487 0.00000 0.00000 0.00053 0.00053 2.24540 D39 -1.32349 -0.00001 0.00000 0.00013 0.00013 -1.32336 D40 1.77927 0.00001 0.00000 0.00123 0.00123 1.78050 D41 1.32254 0.00001 0.00000 0.00109 0.00109 1.32364 D42 -2.71556 0.00001 0.00000 0.00112 0.00112 -2.71444 D43 -0.00073 0.00000 0.00000 0.00072 0.00072 -0.00001 D44 -1.78897 0.00000 0.00000 0.00091 0.00091 -1.78807 D45 -2.24570 0.00000 0.00000 0.00077 0.00077 -2.24493 D46 -0.00061 0.00000 0.00000 0.00079 0.00079 0.00018 D47 2.71421 -0.00001 0.00000 0.00040 0.00040 2.71461 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.001882 0.001800 NO RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-5.918109D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392747 1.408912 -0.505331 2 6 0 -1.262699 0.700906 0.298235 3 6 0 -1.257726 -0.710181 0.297879 4 6 0 -0.382626 -1.411586 -0.505864 5 1 0 -0.281805 2.479707 -0.397434 6 1 0 -1.842901 1.215958 1.063392 7 1 0 -1.834459 -1.229717 1.062627 8 1 0 -0.264115 -2.481626 -0.398547 9 1 0 -0.077861 -1.040155 -1.479300 10 1 0 -0.085745 1.040197 -1.479104 11 6 0 1.458492 -0.685668 0.239539 12 6 0 1.453647 0.696096 0.239445 13 1 0 1.980078 -1.240024 -0.530575 14 1 0 1.305888 -1.238397 1.158670 15 1 0 1.297337 1.247879 1.158524 16 1 0 1.971361 1.253936 -0.530769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379785 0.000000 3 C 2.425673 1.411095 0.000000 4 C 2.820516 2.425639 1.379773 0.000000 5 H 1.081921 2.147147 3.407531 3.894109 0.000000 6 H 2.145011 1.089669 2.153706 3.391011 2.483565 7 H 3.391075 2.153720 1.089669 2.145009 4.278123 8 H 3.894128 3.407518 2.147158 1.081918 4.961364 9 H 2.654373 2.755860 2.158549 1.085551 3.688015 10 H 1.085557 2.158535 2.755909 2.654539 1.811253 11 C 2.892953 3.054654 2.716955 2.114780 3.667965 12 C 2.114703 2.716987 3.054927 2.893045 2.568789 13 H 3.556374 3.869075 3.383851 2.369054 4.355484 14 H 3.558442 3.331499 2.755376 2.377341 4.332035 15 H 2.377126 2.755551 3.332125 3.558822 2.536157 16 H 2.369319 3.384115 3.869292 3.556246 2.568473 6 7 8 9 10 6 H 0.000000 7 H 2.445689 0.000000 8 H 4.278079 2.483604 0.000000 9 H 3.830235 3.095637 1.811230 0.000000 10 H 3.095605 3.830262 3.688178 2.080367 0.000000 11 C 3.897962 3.437585 2.569045 2.332477 2.883923 12 C 3.437496 3.898465 3.668195 2.883430 2.332712 13 H 4.815366 4.133896 2.568154 2.274894 3.219742 14 H 3.993472 3.141828 2.536820 2.985457 3.753197 15 H 3.141841 3.994474 4.332645 3.752917 2.985486 16 H 4.134174 4.815778 4.355371 3.218987 2.275238 11 12 13 14 15 11 C 0.000000 12 C 1.381772 0.000000 13 H 1.082792 2.149097 0.000000 14 H 1.083328 2.146875 1.818814 0.000000 15 H 2.146883 1.083330 3.083643 2.486291 0.000000 16 H 2.149063 1.082794 2.493975 3.083631 1.818806 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 -0.378614 -1.410520 0.509673 2 6 0 -1.259712 -0.706399 -0.285114 3 6 0 -1.260809 0.704696 -0.284985 4 6 0 -0.380626 1.409995 0.509751 5 1 0 -0.264166 -2.480846 0.400789 6 1 0 -1.845425 -1.224071 -1.044282 7 1 0 -1.847501 1.221617 -1.043908 8 1 0 -0.267817 2.480516 0.401104 9 1 0 -0.064407 1.040042 1.480092 10 1 0 -0.063339 -1.040325 1.480234 11 6 0 1.455942 0.691878 -0.254202 12 6 0 1.457045 -0.689893 -0.253886 13 1 0 1.982923 1.248602 0.510513 14 1 0 1.291645 1.243791 -1.171806 15 1 0 1.293795 -1.242499 -1.171263 16 1 0 1.984942 -1.245371 0.511106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661346 2.4556169 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 144.0470805150 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000014 -0.000603 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196897 A.U. after 10 cycles NFock= 9 Conv=0.75D-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 -0.000025483 -0.000010498 0.000011227 2 6 0.000019025 0.000034969 -0.000014397 3 6 0.000020475 -0.000029393 -0.000012800 4 6 -0.000023813 0.000010327 0.000006322 5 1 -0.000000836 -0.000000565 0.000000412 6 1 -0.000003231 0.000001735 -0.000003215 7 1 -0.000000529 -0.000001217 -0.000000921 8 1 0.000000802 0.000002027 0.000005138 9 1 -0.000015329 -0.000002892 -0.000011899 10 1 -0.000004252 0.000000674 -0.000002717 11 6 0.000004953 0.000031221 0.000005965 12 6 0.000000747 -0.000038137 0.000007709 13 1 0.000011656 0.000002318 0.000006273 14 1 0.000006655 -0.000001929 -0.000000548 15 1 0.000007594 0.000000161 0.000000935 16 1 0.000001565 0.000001199 0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038137 RMS 0.000013034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030587 RMS 0.000005845 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 --- -0.08100 0.00206 0.00797 0.00904 0.01040 Eigenvalues --- 0.01321 0.01372 0.01584 0.01666 0.01860 Eigenvalues --- 0.02114 0.02442 0.02645 0.02900 0.03362 Eigenvalues --- 0.03469 0.04139 0.04289 0.04685 0.05449 Eigenvalues --- 0.05851 0.06210 0.06594 0.08041 0.09109 Eigenvalues --- 0.10754 0.10968 0.12150 0.21753 0.22625 Eigenvalues --- 0.24998 0.26078 0.26442 0.27071 0.27226 Eigenvalues --- 0.27314 0.27687 0.27907 0.39863 0.60193 Eigenvalues --- 0.61619 0.67974 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D18 1 -0.54051 -0.51107 0.21827 0.20168 -0.19362 D21 A17 D47 D42 R5 1 -0.17844 -0.17595 -0.15744 0.14977 -0.14046 RFO step: Lambda0=4.609335393D-09 Lambda=-2.34602894D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00008428 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00002 -0.00002 2.60740 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R3 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R4 3.99621 0.00001 0.00000 0.00002 0.00002 3.99623 R5 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05917 R7 2.60739 -0.00003 0.00000 0.00000 0.00000 2.60739 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04453 0.00000 0.00000 0.00000 0.00000 2.04453 R10 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R11 3.99636 0.00001 0.00000 -0.00007 -0.00007 3.99629 R12 4.40774 0.00001 0.00000 0.00047 0.00047 4.40821 R13 4.29893 0.00001 0.00000 0.00071 0.00071 4.29964 R14 4.40819 0.00001 0.00000 0.00004 0.00004 4.40823 R15 2.61117 -0.00003 0.00000 -0.00001 -0.00001 2.61116 R16 2.04618 0.00000 0.00000 0.00000 0.00000 2.04618 R17 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 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 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A2 2.12520 0.00000 0.00000 -0.00002 -0.00002 2.12518 A3 1.74409 0.00000 0.00000 -0.00001 -0.00001 1.74408 A4 1.97863 0.00000 0.00000 0.00000 0.00000 1.97863 A5 1.78130 0.00000 0.00000 0.00006 0.00006 1.78136 A6 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.10683 0.00000 0.00000 0.00001 0.00001 2.10683 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06546 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11117 0.00000 0.00000 -0.00001 -0.00001 2.11116 A13 2.12525 0.00000 0.00000 -0.00002 -0.00002 2.12523 A14 1.74401 0.00000 0.00000 -0.00005 -0.00005 1.74396 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97861 A16 1.78152 0.00000 0.00000 -0.00016 -0.00016 1.78136 A17 1.42017 0.00000 0.00000 -0.00026 -0.00026 1.41990 A18 1.91791 0.00000 0.00000 -0.00005 -0.00005 1.91786 A19 1.56374 0.00000 0.00000 0.00010 0.00010 1.56384 A20 1.57207 0.00000 0.00000 0.00006 0.00006 1.57214 A21 1.72098 0.00000 0.00000 -0.00005 -0.00005 1.72093 A22 2.04305 0.00000 0.00000 0.00002 0.00002 2.04308 A23 2.11018 0.00000 0.00000 -0.00002 -0.00002 2.11016 A24 2.10572 0.00000 0.00000 0.00001 0.00001 2.10573 A25 1.99333 0.00000 0.00000 -0.00004 -0.00004 1.99329 A26 1.91788 0.00000 0.00000 0.00005 0.00005 1.91793 A27 1.57192 0.00000 0.00000 0.00008 0.00008 1.57200 A28 1.56408 0.00000 0.00000 -0.00006 -0.00006 1.56402 A29 1.72124 0.00000 0.00000 0.00005 0.00005 1.72129 A30 2.04280 0.00000 0.00000 0.00007 0.00007 2.04286 A31 1.28230 0.00000 0.00000 -0.00007 -0.00007 1.28223 A32 2.10573 0.00000 0.00000 0.00001 0.00001 2.10574 A33 2.11012 0.00000 0.00000 0.00000 0.00000 2.11012 A34 1.99331 0.00000 0.00000 -0.00003 -0.00003 1.99328 D1 -2.97168 0.00000 0.00000 0.00005 0.00005 -2.97164 D2 -0.01231 0.00000 0.00000 0.00008 0.00008 -0.01223 D3 0.58412 0.00000 0.00000 0.00011 0.00011 0.58423 D4 -2.73969 0.00000 0.00000 0.00014 0.00014 -2.73955 D5 -1.04077 0.00000 0.00000 0.00010 0.00010 -1.04066 D6 1.91860 0.00000 0.00000 0.00014 0.00014 1.91874 D7 0.90849 0.00000 0.00000 -0.00003 -0.00003 0.90846 D8 -1.23574 0.00000 0.00000 -0.00008 -0.00008 -1.23582 D9 3.05413 0.00000 0.00000 -0.00005 -0.00005 3.05408 D10 3.08754 0.00000 0.00000 -0.00002 -0.00002 3.08752 D11 0.94331 0.00000 0.00000 -0.00007 -0.00007 0.94324 D12 -1.05000 0.00000 0.00000 -0.00004 -0.00004 -1.05004 D13 0.00021 0.00000 0.00000 -0.00015 -0.00015 0.00007 D14 2.96282 0.00000 0.00000 -0.00014 -0.00014 2.96269 D15 -2.96237 0.00000 0.00000 -0.00018 -0.00018 -2.96255 D16 0.00024 0.00000 0.00000 -0.00017 -0.00017 0.00007 D17 2.97170 0.00000 0.00000 -0.00008 -0.00008 2.97162 D18 -0.58393 0.00000 0.00000 -0.00014 -0.00014 -0.58407 D19 1.04056 0.00000 0.00000 0.00016 0.00016 1.04072 D20 0.01230 0.00000 0.00000 -0.00009 -0.00009 0.01221 D21 2.73986 0.00000 0.00000 -0.00015 -0.00015 2.73971 D22 -1.91884 0.00000 0.00000 0.00015 0.00015 -1.91869 D23 2.14205 0.00000 0.00000 0.00009 0.00009 2.14214 D24 -1.38480 0.00000 0.00000 0.00002 0.00002 -1.38478 D25 -0.90911 0.00000 0.00000 -0.00008 -0.00008 -0.90919 D26 -3.05467 0.00000 0.00000 -0.00010 -0.00010 -3.05477 D27 1.23518 0.00000 0.00000 -0.00006 -0.00006 1.23512 D28 -3.08825 0.00000 0.00000 0.00000 0.00000 -3.08825 D29 1.04937 0.00000 0.00000 -0.00001 -0.00001 1.04936 D30 -0.94396 0.00000 0.00000 0.00003 0.00003 -0.94393 D31 2.15267 0.00000 0.00000 -0.00002 -0.00002 2.15265 D32 0.00038 0.00000 0.00000 0.00005 0.00005 0.00043 D33 -0.45648 0.00000 0.00000 0.00005 0.00005 -0.45643 D34 1.78863 0.00000 0.00000 0.00019 0.00019 1.78881 D35 -1.78013 0.00000 0.00000 0.00010 0.00010 -1.78003 D36 0.45715 0.00000 0.00000 -0.00001 -0.00001 0.45715 D37 0.00029 0.00000 0.00000 -0.00001 -0.00001 0.00028 D38 2.24540 0.00000 0.00000 0.00013 0.00013 2.24553 D39 -1.32336 0.00000 0.00000 0.00004 0.00004 -1.32332 D40 1.78050 0.00000 0.00000 0.00014 0.00014 1.78064 D41 1.32364 0.00000 0.00000 0.00014 0.00014 1.32377 D42 -2.71444 0.00000 0.00000 0.00027 0.00027 -2.71417 D43 -0.00001 0.00000 0.00000 0.00019 0.00019 0.00018 D44 -1.78807 0.00000 0.00000 0.00000 0.00000 -1.78807 D45 -2.24493 0.00000 0.00000 0.00000 0.00000 -2.24493 D46 0.00018 0.00000 0.00000 0.00013 0.00013 0.00031 D47 2.71461 0.00000 0.00000 0.00005 0.00005 2.71465 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000384 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-9.425486D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2749 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.9589 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.765 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.9291 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3671 -DE/DX = 0.0 ! ! A5 A(5,1,12) 102.0611 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.7142 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.1404 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.3411 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A10 A(2,3,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(4,3,7) 120.1413 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.9613 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.7679 -DE/DX = 0.0 ! ! A14 A(3,4,11) 99.9242 -DE/DX = 0.0 ! ! A15 A(8,4,9) 113.3656 -DE/DX = 0.0 ! ! A16 A(8,4,11) 102.0735 -DE/DX = 0.0 ! ! A17 A(4,9,13) 81.3696 -DE/DX = 0.0 ! ! A18 A(4,11,12) 109.8879 -DE/DX = 0.0 ! ! A19 A(4,11,13) 89.5956 -DE/DX = 0.0 ! ! A20 A(4,11,14) 90.0732 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6048 -DE/DX = 0.0 ! ! A22 A(9,11,14) 117.0583 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9043 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.2094 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8866 -DE/DX = 0.0 ! ! A27 A(1,12,15) 90.0645 -DE/DX = 0.0 ! ! A28 A(1,12,16) 89.6154 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6196 -DE/DX = 0.0 ! ! A30 A(10,12,15) 117.0436 -DE/DX = 0.0 ! ! A31 A(10,12,16) 73.4702 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.6495 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.9009 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2083 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -170.2649 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.7054 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 33.4679 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -156.9726 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -59.6316 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 109.9279 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 52.0525 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -70.8027 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 174.9888 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) 176.9031 -DE/DX = 0.0 ! ! D11 D(5,1,12,15) 54.0478 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -60.1606 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0123 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 169.7572 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -169.7312 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0138 -DE/DX = 0.0 ! ! D17 D(2,3,4,8) 170.2656 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -33.4565 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 59.6196 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) 0.7046 -DE/DX = 0.0 ! ! D21 D(7,3,4,9) 156.9824 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) -109.9415 -DE/DX = 0.0 ! ! D23 D(3,4,9,13) 122.7304 -DE/DX = 0.0 ! ! D24 D(8,4,9,13) -79.3432 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -52.0881 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -175.0199 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 70.7706 -DE/DX = 0.0 ! ! D28 D(8,4,11,12) -176.9438 -DE/DX = 0.0 ! ! D29 D(8,4,11,13) 60.1244 -DE/DX = 0.0 ! ! D30 D(8,4,11,14) -54.0851 -DE/DX = 0.0 ! ! D31 D(4,9,11,13) 123.339 -DE/DX = 0.0 ! ! D32 D(4,11,12,1) 0.0219 -DE/DX = 0.0 ! ! D33 D(4,11,12,10) -26.1545 -DE/DX = 0.0 ! ! D34 D(4,11,12,15) 102.4808 -DE/DX = 0.0 ! ! D35 D(4,11,12,16) -101.9938 -DE/DX = 0.0 ! ! D36 D(9,11,12,1) 26.1929 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) 0.0165 -DE/DX = 0.0 ! ! D38 D(9,11,12,15) 128.6518 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -75.8228 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) 102.0152 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) 75.8388 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) -155.526 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) -0.0005 -DE/DX = 0.0 ! ! D44 D(14,11,12,1) -102.4487 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) -128.625 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0102 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) 155.5356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.392747 1.408912 -0.505331 2 6 0 -1.262699 0.700906 0.298235 3 6 0 -1.257726 -0.710181 0.297879 4 6 0 -0.382626 -1.411586 -0.505864 5 1 0 -0.281805 2.479707 -0.397434 6 1 0 -1.842901 1.215958 1.063392 7 1 0 -1.834459 -1.229717 1.062627 8 1 0 -0.264115 -2.481626 -0.398547 9 1 0 -0.077861 -1.040155 -1.479300 10 1 0 -0.085745 1.040197 -1.479104 11 6 0 1.458492 -0.685668 0.239539 12 6 0 1.453647 0.696096 0.239445 13 1 0 1.980078 -1.240024 -0.530575 14 1 0 1.305888 -1.238397 1.158670 15 1 0 1.297337 1.247879 1.158524 16 1 0 1.971361 1.253936 -0.530769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379785 0.000000 3 C 2.425673 1.411095 0.000000 4 C 2.820516 2.425639 1.379773 0.000000 5 H 1.081921 2.147147 3.407531 3.894109 0.000000 6 H 2.145011 1.089669 2.153706 3.391011 2.483565 7 H 3.391075 2.153720 1.089669 2.145009 4.278123 8 H 3.894128 3.407518 2.147158 1.081918 4.961364 9 H 2.654373 2.755860 2.158549 1.085551 3.688015 10 H 1.085557 2.158535 2.755909 2.654539 1.811253 11 C 2.892953 3.054654 2.716955 2.114780 3.667965 12 C 2.114703 2.716987 3.054927 2.893045 2.568789 13 H 3.556374 3.869075 3.383851 2.369054 4.355484 14 H 3.558442 3.331499 2.755376 2.377341 4.332035 15 H 2.377126 2.755551 3.332125 3.558822 2.536157 16 H 2.369319 3.384115 3.869292 3.556246 2.568473 6 7 8 9 10 6 H 0.000000 7 H 2.445689 0.000000 8 H 4.278079 2.483604 0.000000 9 H 3.830235 3.095637 1.811230 0.000000 10 H 3.095605 3.830262 3.688178 2.080367 0.000000 11 C 3.897962 3.437585 2.569045 2.332477 2.883923 12 C 3.437496 3.898465 3.668195 2.883430 2.332712 13 H 4.815366 4.133896 2.568154 2.274894 3.219742 14 H 3.993472 3.141828 2.536820 2.985457 3.753197 15 H 3.141841 3.994474 4.332645 3.752917 2.985486 16 H 4.134174 4.815778 4.355371 3.218987 2.275238 11 12 13 14 15 11 C 0.000000 12 C 1.381772 0.000000 13 H 1.082792 2.149097 0.000000 14 H 1.083328 2.146875 1.818814 0.000000 15 H 2.146883 1.083330 3.083643 2.486291 0.000000 16 H 2.149063 1.082794 2.493975 3.083631 1.818806 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 -0.378614 -1.410520 0.509673 2 6 0 -1.259712 -0.706399 -0.285114 3 6 0 -1.260809 0.704696 -0.284985 4 6 0 -0.380626 1.409995 0.509751 5 1 0 -0.264166 -2.480846 0.400789 6 1 0 -1.845425 -1.224071 -1.044282 7 1 0 -1.847501 1.221617 -1.043908 8 1 0 -0.267817 2.480516 0.401104 9 1 0 -0.064407 1.040042 1.480092 10 1 0 -0.063339 -1.040325 1.480234 11 6 0 1.455942 0.691878 -0.254202 12 6 0 1.457045 -0.689893 -0.253886 13 1 0 1.982923 1.248602 0.510513 14 1 0 1.291645 1.243791 -1.171806 15 1 0 1.293795 -1.242499 -1.171263 16 1 0 1.984942 -1.245371 0.511106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661346 2.4556169 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08926 0.47060 0.36867 -0.04134 2 1PX -0.04153 0.11787 -0.05602 0.05853 0.16480 3 1PY 0.09843 -0.03974 -0.01116 -0.08490 -0.02297 4 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 5 2 C 1S 0.42076 -0.30402 0.28786 -0.26961 -0.18320 6 1PX 0.08913 0.01591 0.08326 0.15004 0.01592 7 1PY 0.06858 -0.06946 -0.20459 -0.20384 0.12117 8 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 9 3 C 1S 0.42077 -0.30408 -0.28780 -0.26960 0.18323 10 1PX 0.08924 0.01579 -0.08297 0.14975 -0.01613 11 1PY -0.06845 0.06944 -0.20471 0.20404 0.12115 12 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 13 4 C 1S 0.34937 -0.08934 -0.47056 0.36869 0.04134 14 1PX -0.04139 0.11782 0.05602 0.05844 -0.16479 15 1PY -0.09849 0.03990 -0.01109 0.08497 -0.02317 16 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05069 17 5 H 1S 0.12145 -0.01626 0.22681 0.21651 0.00736 18 6 H 1S 0.13872 -0.12363 0.13520 -0.18305 -0.11911 19 7 H 1S 0.13872 -0.12365 -0.13518 -0.18304 0.11914 20 8 H 1S 0.12145 -0.01630 -0.22679 0.21653 -0.00733 21 9 H 1S 0.16156 -0.00772 -0.17524 0.23630 -0.03401 22 10 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 23 11 C 1S 0.27705 0.50616 -0.11940 -0.12807 -0.40898 24 1PX -0.04588 0.04495 0.03287 -0.05744 -0.03670 25 1PY -0.06288 -0.14398 -0.08514 0.08312 -0.27846 26 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 27 12 C 1S 0.27704 0.50618 0.11933 -0.12804 0.40900 28 1PX -0.04598 0.04472 -0.03277 -0.05732 0.03717 29 1PY 0.06282 0.14404 -0.08521 -0.08320 -0.27840 30 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 31 13 H 1S 0.11322 0.21067 -0.07937 -0.01905 -0.28970 32 14 H 1S 0.11893 0.19661 -0.08209 -0.05945 -0.27193 33 15 H 1S 0.11892 0.19663 0.08208 -0.05941 0.27195 34 16 H 1S 0.11321 0.21069 0.07931 -0.01905 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23982 0.06010 -0.00919 -0.00425 -0.02881 2 1PX -0.14995 -0.01526 0.08316 0.24098 -0.00974 3 1PY 0.11909 -0.34622 -0.09870 -0.04802 0.04880 4 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 5 2 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 6 1PX -0.07032 -0.12999 -0.20767 -0.18667 0.14016 7 1PY -0.16665 -0.29733 0.03785 0.28598 0.05535 8 1PZ -0.11744 -0.23166 -0.13231 -0.16014 0.07073 9 3 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 10 1PX 0.07060 -0.13046 -0.20767 -0.18623 0.14043 11 1PY -0.16661 0.29715 -0.03813 -0.28624 -0.05516 12 1PZ 0.11736 -0.23157 -0.13238 -0.16014 0.07091 13 4 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02876 14 1PX 0.14986 -0.01580 0.08310 0.24098 -0.00978 15 1PY 0.11926 0.34623 0.09881 0.04828 -0.04927 16 1PZ 0.25300 -0.15531 0.15875 0.30675 -0.14786 17 5 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03373 18 6 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10214 19 7 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10230 20 8 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03407 21 9 H 1S 0.24392 -0.14806 0.10458 0.23685 -0.10522 22 10 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10539 23 11 C 1S -0.14384 0.01037 -0.00304 -0.02077 -0.02206 24 1PX -0.03173 0.00552 0.20018 -0.11006 0.11522 25 1PY -0.09371 0.09568 0.04494 0.19069 0.56149 26 1PZ 0.04981 -0.13632 0.42614 -0.22202 0.02983 27 12 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 28 1PX 0.03193 0.00565 0.20022 -0.10975 0.11614 29 1PY -0.09365 -0.09571 -0.04441 -0.19099 -0.56129 30 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 31 13 H 1S -0.07764 -0.02117 0.28216 -0.07455 0.25523 32 14 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 33 15 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 34 16 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05073 0.00704 -0.05267 -0.00573 -0.01051 2 1PX -0.08792 0.31295 0.11373 0.07385 0.10603 3 1PY 0.48464 -0.04588 0.01150 0.32998 0.05713 4 1PZ 0.11762 -0.22621 0.29474 0.03730 0.23681 5 2 C 1S 0.06369 -0.02307 0.06557 -0.04697 0.02028 6 1PX 0.14277 0.28456 -0.25115 0.04267 -0.14715 7 1PY 0.00415 0.18493 -0.02567 -0.38709 0.00516 8 1PZ 0.20147 -0.27618 -0.20669 -0.19831 -0.13770 9 3 C 1S -0.06365 -0.02312 -0.06558 -0.04694 -0.02031 10 1PX -0.14284 0.28481 0.25115 0.04187 0.14725 11 1PY 0.00396 -0.18443 -0.02514 0.38720 0.00560 12 1PZ -0.20119 -0.27631 0.20664 -0.19840 0.13750 13 4 C 1S -0.05076 0.00698 0.05269 -0.00576 0.01050 14 1PX 0.08696 0.31279 -0.11396 0.07448 -0.10611 15 1PY 0.48476 0.04670 0.01133 -0.32986 0.05676 16 1PZ -0.11756 -0.22648 -0.29455 0.03743 -0.23676 17 5 H 1S -0.34737 0.08477 -0.05383 -0.26970 -0.06269 18 6 H 1S -0.12700 -0.05440 0.27264 0.22241 0.16202 19 7 H 1S 0.12690 -0.05442 -0.27255 0.22259 -0.16189 20 8 H 1S 0.34732 0.08498 0.05375 -0.26972 0.06248 21 9 H 1S -0.18672 -0.09134 -0.20037 0.15859 -0.18449 22 10 H 1S 0.18665 -0.09114 0.20049 0.15843 0.18461 23 11 C 1S -0.02234 -0.01007 0.00111 -0.00360 0.00035 24 1PX -0.00012 -0.30323 -0.11913 -0.16847 0.15853 25 1PY -0.00324 -0.03441 0.00169 0.10848 0.00119 26 1PZ -0.04558 0.18950 -0.26993 0.04912 0.37572 27 12 C 1S 0.02234 -0.01004 -0.00109 -0.00357 -0.00034 28 1PX 0.00040 -0.30327 0.11922 -0.16821 -0.15855 29 1PY -0.00380 0.03401 0.00200 -0.10875 0.00076 30 1PZ 0.04539 0.18964 0.26986 0.04934 -0.37571 31 13 H 1S -0.03485 -0.02506 -0.20548 0.00876 0.28236 32 14 H 1S 0.02464 -0.09164 0.19987 0.03139 -0.27939 33 15 H 1S -0.02435 -0.09177 -0.19983 0.03126 0.27938 34 16 H 1S 0.03508 -0.02495 0.20549 0.00891 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05735 0.04470 0.08127 0.01824 -0.04927 2 1PX -0.46774 0.03689 0.47972 -0.03003 -0.34792 3 1PY -0.16024 0.03886 0.14504 0.00645 -0.09848 4 1PZ 0.26457 0.04153 -0.28363 0.02142 0.17993 5 2 C 1S -0.00050 -0.00638 0.00427 -0.01678 -0.05367 6 1PX -0.20535 0.34254 -0.22903 0.34351 0.30374 7 1PY -0.03538 0.02225 -0.04754 0.00956 0.00317 8 1PZ 0.25304 -0.29750 0.20914 -0.29237 -0.29852 9 3 C 1S 0.00045 -0.00636 0.00425 0.01677 0.05368 10 1PX 0.20786 0.34095 -0.22879 -0.34367 -0.30365 11 1PY -0.03517 -0.02140 0.04714 0.00901 0.00264 12 1PZ -0.25523 -0.29574 0.20898 0.29263 0.29860 13 4 C 1S 0.05767 0.04425 0.08128 -0.01819 0.04922 14 1PX 0.46819 0.03360 0.47985 0.03046 0.34798 15 1PY -0.15976 -0.03767 -0.14425 0.00640 -0.09787 16 1PZ -0.26446 0.04349 -0.28382 -0.02168 -0.18001 17 5 H 1S 0.04127 -0.00886 -0.00709 0.00187 -0.02127 18 6 H 1S -0.05370 0.00682 0.03354 0.01101 0.00103 19 7 H 1S 0.05372 0.00649 0.03352 -0.01095 -0.00101 20 8 H 1S -0.04133 -0.00859 -0.00710 -0.00184 0.02126 21 9 H 1S 0.00696 0.09704 -0.01196 -0.07275 -0.01730 22 10 H 1S -0.00625 0.09706 -0.01205 0.07274 0.01732 23 11 C 1S -0.02585 -0.07500 -0.04537 0.07005 -0.05844 24 1PX -0.21618 0.47820 0.21434 -0.48717 0.34848 25 1PY -0.02326 -0.09954 -0.04201 0.06989 -0.05603 26 1PZ 0.10828 -0.18622 -0.09095 0.19700 -0.14647 27 12 C 1S 0.02531 -0.07520 -0.04532 -0.07012 0.05847 28 1PX 0.21966 0.47649 0.21382 0.48722 -0.34845 29 1PY -0.02218 0.10040 0.04226 0.07063 -0.05654 30 1PZ -0.10964 -0.18541 -0.09073 -0.19706 0.14646 31 13 H 1S -0.05222 -0.00992 -0.04854 -0.04306 -0.00080 32 14 H 1S -0.07574 -0.02322 -0.04271 -0.03127 0.00193 33 15 H 1S 0.07560 -0.02378 -0.04278 0.03126 -0.00193 34 16 H 1S 0.05211 -0.01026 -0.04855 0.04302 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03956 -0.14403 -0.02926 -0.01857 -0.14547 2 1PX -0.13019 0.22031 0.00109 0.00920 0.10968 3 1PY 0.22583 -0.08913 0.00184 -0.04002 -0.40389 4 1PZ -0.02702 0.31191 -0.00556 -0.01834 -0.07990 5 2 C 1S 0.14340 0.07219 -0.00618 0.02410 0.24204 6 1PX -0.05760 0.29670 -0.00658 0.00118 0.07245 7 1PY 0.56919 -0.06206 -0.03705 -0.01713 -0.15067 8 1PZ -0.04731 0.29523 0.00636 0.00455 0.06973 9 3 C 1S -0.14340 0.07211 0.00628 0.02414 0.24194 10 1PX 0.05672 0.29668 0.00667 0.00118 0.07215 11 1PY 0.56927 0.06249 -0.03697 0.01737 0.15074 12 1PZ 0.04741 0.29514 -0.00632 0.00462 0.06967 13 4 C 1S -0.03958 -0.14402 0.02917 -0.01881 -0.14540 14 1PX 0.12983 0.22022 -0.00103 0.00919 0.10894 15 1PY 0.22603 0.08938 0.00202 0.04001 0.40406 16 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07992 17 5 H 1S 0.24691 0.04557 0.02652 -0.02835 -0.29814 18 6 H 1S 0.11077 0.31072 -0.01454 -0.02074 -0.16610 19 7 H 1S -0.11078 0.31075 0.01450 -0.02084 -0.16611 20 8 H 1S -0.24691 0.04556 -0.02664 -0.02815 -0.29818 21 9 H 1S 0.07523 -0.20586 -0.01950 0.03870 0.28614 22 10 H 1S -0.07519 -0.20588 0.01965 0.03863 0.28608 23 11 C 1S -0.01089 0.00311 -0.20525 -0.02440 -0.01627 24 1PX 0.00020 -0.01143 0.06712 -0.17239 0.00052 25 1PY 0.02358 0.00181 0.62748 -0.02331 -0.01616 26 1PZ -0.00049 -0.00454 -0.02729 -0.39920 0.04775 27 12 C 1S 0.01087 0.00309 0.20509 -0.02548 -0.01620 28 1PX -0.00025 -0.01141 -0.06912 -0.17197 0.00049 29 1PY 0.02359 -0.00192 0.62751 0.01933 0.01629 30 1PZ 0.00049 -0.00453 0.02475 -0.39940 0.04773 31 13 H 1S -0.00906 0.00539 -0.16428 0.41290 -0.02798 32 14 H 1S -0.00327 -0.00747 -0.16768 -0.36521 0.06341 33 15 H 1S 0.00329 -0.00749 0.16564 -0.36620 0.06341 34 16 H 1S 0.00907 0.00535 0.16663 0.41194 -0.02799 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 0.21337 -0.16685 0.39965 -0.00830 0.18655 2 1PX -0.23198 -0.01933 0.04599 0.01076 0.05114 3 1PY 0.03854 -0.11582 -0.14275 0.01535 -0.36969 4 1PZ -0.34136 -0.15130 0.14478 -0.01116 -0.00780 5 2 C 1S -0.35225 0.34017 -0.00617 -0.07380 0.15144 6 1PX -0.24862 -0.13168 -0.05832 0.04258 0.07841 7 1PY 0.03097 0.05527 0.03316 0.00478 0.28449 8 1PZ -0.17389 -0.15567 -0.08054 0.07043 0.10166 9 3 C 1S 0.35234 -0.34023 -0.00629 0.07383 -0.15139 10 1PX 0.24864 0.13164 -0.05826 -0.04257 -0.07887 11 1PY 0.03138 0.05540 -0.03314 0.00474 0.28444 12 1PZ 0.17392 0.15570 -0.08047 -0.07041 -0.10160 13 4 C 1S -0.21343 0.16677 0.39962 0.00830 -0.18665 14 1PX 0.23209 0.01953 0.04584 -0.01076 -0.05058 15 1PY 0.03893 -0.11581 0.14271 0.01539 -0.36984 16 1PZ 0.34132 0.15114 0.14481 0.01118 0.00773 17 5 H 1S -0.14858 -0.00141 -0.38452 0.00011 -0.43418 18 6 H 1S 0.04828 -0.39973 -0.05185 0.11430 0.11024 19 7 H 1S -0.04830 0.39981 -0.05175 -0.11431 -0.11030 20 8 H 1S 0.14850 0.00144 -0.38444 -0.00015 0.43432 21 9 H 1S -0.20135 -0.31409 -0.32116 0.00308 0.02470 22 10 H 1S 0.20139 0.31424 -0.32114 -0.00308 -0.02465 23 11 C 1S -0.00714 0.08907 0.09920 0.47082 -0.02679 24 1PX -0.01918 0.03852 0.02243 0.13193 0.00494 25 1PY 0.00764 -0.02376 0.06795 -0.03089 0.04029 26 1PZ 0.00281 0.01453 -0.01954 0.06229 0.02911 27 12 C 1S 0.00713 -0.08904 0.09925 -0.47073 0.02682 28 1PX 0.01921 -0.03849 0.02254 -0.13192 -0.00498 29 1PY 0.00767 -0.02385 -0.06791 -0.03121 0.04024 30 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02910 31 13 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 32 14 H 1S 0.00445 -0.03602 -0.10349 -0.25312 0.01884 33 15 H 1S -0.00434 0.03598 -0.10360 0.25298 -0.01884 34 16 H 1S -0.00317 0.07170 -0.07821 0.40769 0.02317 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00094 0.10179 0.31162 2 1PX -0.12650 0.00475 0.04623 0.02341 3 1PY -0.14333 -0.02436 0.01139 0.08962 4 1PZ -0.22871 -0.01032 0.05705 0.17359 5 2 C 1S -0.29822 0.01264 0.01765 0.06275 6 1PX 0.06789 0.01021 -0.03860 -0.19790 7 1PY 0.24350 0.02369 -0.01508 -0.05219 8 1PZ 0.12828 0.01395 -0.02877 -0.26126 9 3 C 1S -0.29816 -0.01263 0.01762 -0.06277 10 1PX 0.06827 -0.01041 -0.03850 0.19805 11 1PY -0.24339 0.02368 0.01494 -0.05195 12 1PZ 0.12814 -0.01405 -0.02859 0.26124 13 4 C 1S 0.09239 0.00145 0.10165 -0.31171 14 1PX -0.12680 -0.00453 0.04626 -0.02365 15 1PY 0.14314 -0.02435 -0.01125 0.08965 16 1PZ -0.22865 0.01051 0.05692 -0.17361 17 5 H 1S -0.19923 -0.02453 -0.06162 -0.10417 18 6 H 1S 0.39644 0.01086 -0.05151 -0.28372 19 7 H 1S 0.39632 -0.01101 -0.05130 0.28376 20 8 H 1S -0.19914 0.02414 -0.06161 0.10421 21 9 H 1S 0.17201 -0.01624 -0.12833 0.38445 22 10 H 1S 0.17196 0.01571 -0.12854 -0.38434 23 11 C 1S -0.04517 0.10685 -0.35933 0.06487 24 1PX -0.00374 -0.16415 -0.05165 -0.01038 25 1PY -0.03328 -0.00606 -0.27297 0.01626 26 1PZ 0.00752 -0.45108 0.04846 0.00109 27 12 C 1S -0.04515 -0.10827 -0.35905 -0.06471 28 1PX -0.00383 0.16391 -0.05281 0.01037 29 1PY 0.03326 -0.00450 0.27288 0.01615 30 1PZ 0.00741 0.45125 0.04652 -0.00112 31 13 H 1S 0.04089 0.27176 0.33079 -0.05603 32 14 H 1S 0.04576 -0.42558 0.37504 -0.05680 33 15 H 1S 0.04566 0.42703 0.37342 0.05664 34 16 H 1S 0.04094 -0.27043 0.33199 0.05587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03120 0.98516 3 1PY -0.03047 0.00285 1.08812 4 1PZ 0.03544 0.02434 0.04795 1.07116 5 2 C 1S 0.29853 -0.33419 0.25588 -0.27035 1.10056 6 1PX 0.36427 0.19599 0.34436 -0.51674 -0.05276 7 1PY -0.23858 0.30686 -0.06606 0.18037 -0.02903 8 1PZ 0.25175 -0.62772 0.12726 0.07685 -0.03461 9 3 C 1S -0.00276 0.00243 -0.01311 -0.00891 0.28491 10 1PX 0.00708 0.00222 0.01874 0.01477 -0.01620 11 1PY 0.00749 -0.02566 0.01552 -0.00068 -0.48759 12 1PZ -0.01581 0.02078 -0.00112 -0.01488 0.03084 13 4 C 1S -0.03375 -0.04136 -0.02949 0.01850 -0.00277 14 1PX -0.04139 -0.22929 -0.07242 0.12794 0.00240 15 1PY 0.02942 0.07202 0.02695 -0.04445 0.01311 16 1PZ 0.01851 0.12801 0.04470 -0.11513 -0.00890 17 5 H 1S 0.55287 0.07337 -0.80667 -0.10566 -0.01343 18 6 H 1S -0.01270 0.01420 -0.00701 0.02011 0.56720 19 7 H 1S 0.03982 -0.05911 0.02664 -0.02003 -0.01954 20 8 H 1S 0.01343 0.01322 0.00997 -0.00218 0.04892 21 9 H 1S 0.00452 0.00085 0.01641 0.00243 -0.01653 22 10 H 1S 0.55216 0.24655 0.30666 0.70773 0.00167 23 11 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00625 24 1PX 0.03245 0.00864 0.00737 0.01819 0.01329 25 1PY -0.00090 0.02250 0.01020 -0.01454 -0.00011 26 1PZ -0.01398 -0.00303 -0.00282 -0.00980 -0.00548 27 12 C 1S 0.01372 0.10895 0.04833 -0.06668 -0.00181 28 1PX -0.13450 -0.39960 -0.14934 0.22190 0.00221 29 1PY -0.01952 -0.08605 -0.01750 0.05005 0.00068 30 1PZ 0.04803 0.17373 0.05807 -0.09424 0.00571 31 13 H 1S 0.00897 0.03439 0.01420 -0.02080 0.00204 32 14 H 1S 0.00881 0.03338 0.01343 -0.01840 0.00161 33 15 H 1S 0.00667 0.01391 0.00273 -0.01082 0.00072 34 16 H 1S -0.00044 0.02489 0.00041 -0.01253 0.00802 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.02694 0.99312 8 1PZ 0.00521 0.02304 1.05071 9 3 C 1S -0.01695 0.48755 0.03093 1.10056 10 1PX 0.36974 -0.01277 -0.24236 -0.05281 1.00959 11 1PY 0.01440 -0.64804 -0.01680 0.02895 -0.02692 12 1PZ -0.24245 0.01624 0.31147 -0.03460 0.00526 13 4 C 1S 0.00709 -0.00748 -0.01580 0.29854 0.36393 14 1PX 0.00221 0.02564 0.02080 -0.33385 0.19675 15 1PY -0.01878 0.01553 0.00116 -0.25633 -0.34385 16 1PZ 0.01477 0.00070 -0.01489 -0.27033 -0.51658 17 5 H 1S -0.01604 0.00251 -0.00266 0.04892 -0.00302 18 6 H 1S -0.42519 -0.38034 -0.56418 -0.01954 0.00765 19 7 H 1S 0.00767 -0.01994 -0.01000 0.56720 -0.42589 20 8 H 1S -0.00314 0.06704 0.00972 -0.01343 -0.01604 21 9 H 1S 0.03882 -0.01705 -0.03439 0.00167 -0.02992 22 10 H 1S -0.02993 0.00605 0.00068 -0.01653 0.03879 23 11 C 1S -0.03931 -0.00582 0.02947 -0.00181 -0.02102 24 1PX 0.21619 0.02339 -0.17256 0.00221 -0.00768 25 1PY -0.02915 -0.00579 0.02449 -0.00068 -0.02389 26 1PZ -0.08628 -0.01116 0.06741 0.00572 -0.00272 27 12 C 1S -0.02102 -0.00431 0.02367 -0.00624 -0.03932 28 1PX -0.00769 0.00047 0.01322 0.01330 0.21612 29 1PY 0.02388 0.00600 -0.02095 0.00013 0.02946 30 1PZ -0.00271 -0.00784 0.00324 -0.00548 -0.08626 31 13 H 1S 0.00864 0.00212 -0.00718 0.00801 -0.03162 32 14 H 1S 0.00247 -0.00098 -0.00104 0.00072 -0.02822 33 15 H 1S -0.02825 -0.00432 0.02080 0.00161 0.00247 34 16 H 1S -0.03159 -0.00798 0.03351 0.00203 0.00865 11 12 13 14 15 11 1PY 0.99304 12 1PZ -0.02304 1.05068 13 4 C 1S 0.23910 0.25175 1.12398 14 1PX -0.30637 -0.62763 0.03116 0.98522 15 1PY -0.06699 -0.12819 0.03051 -0.00302 1.08814 16 1PZ -0.18112 0.07707 0.03544 0.02442 -0.04791 17 5 H 1S -0.06705 0.00970 0.01343 0.01323 -0.00995 18 6 H 1S 0.01995 -0.01001 0.03982 -0.05911 -0.02672 19 7 H 1S 0.37980 -0.56402 -0.01270 0.01420 0.00703 20 8 H 1S -0.00253 -0.00266 0.55288 0.07214 0.80680 21 9 H 1S -0.00609 0.00068 0.55216 0.24725 -0.30646 22 10 H 1S 0.01712 -0.03439 0.00452 0.00087 -0.01640 23 11 C 1S 0.00427 0.02368 0.01371 0.10896 -0.04814 24 1PX -0.00049 0.01320 -0.13451 -0.39985 0.14872 25 1PY 0.00597 0.02097 0.01932 0.08547 -0.01714 26 1PZ 0.00784 0.00325 0.04802 0.17382 -0.05782 27 12 C 1S 0.00575 0.02948 -0.00427 0.00868 0.00409 28 1PX -0.02301 -0.17253 0.03245 0.00870 -0.00739 29 1PY -0.00577 -0.02474 0.00094 -0.02249 0.01015 30 1PZ 0.01101 0.06740 -0.01399 -0.00305 0.00282 31 13 H 1S 0.00792 0.03353 -0.00043 0.02492 -0.00037 32 14 H 1S 0.00426 0.02077 0.00667 0.01389 -0.00271 33 15 H 1S 0.00099 -0.00103 0.00882 0.03342 -0.01339 34 16 H 1S -0.00211 -0.00719 0.00896 0.03438 -0.01414 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S -0.00218 0.86534 18 6 H 1S -0.01999 -0.01991 0.86249 19 7 H 1S 0.02011 -0.01274 -0.01510 0.86250 20 8 H 1S -0.10549 0.00219 -0.01274 -0.01991 0.86534 21 9 H 1S 0.70758 0.00060 0.00759 0.07759 -0.00634 22 10 H 1S 0.00242 -0.00635 0.07758 0.00759 0.00060 23 11 C 1S -0.06671 0.00903 0.00346 0.00420 -0.00498 24 1PX 0.22211 0.00546 -0.00329 -0.02528 0.00257 25 1PY -0.04976 -0.01366 0.00006 0.00140 0.00106 26 1PZ -0.09433 -0.00214 0.00160 0.00860 -0.00026 27 12 C 1S -0.01256 -0.00498 0.00421 0.00346 0.00903 28 1PX 0.01817 0.00256 -0.02530 -0.00329 0.00541 29 1PY 0.01457 -0.00106 -0.00144 -0.00007 0.01367 30 1PZ -0.00979 -0.00024 0.00860 0.00160 -0.00214 31 13 H 1S -0.01255 -0.00197 0.00247 0.00015 0.00681 32 14 H 1S -0.01080 -0.00232 0.00308 0.00670 0.00619 33 15 H 1S -0.01843 0.00619 0.00670 0.00308 -0.00233 34 16 H 1S -0.02080 0.00680 0.00014 0.00247 -0.00197 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.04884 0.85080 23 11 C 1S 0.00532 -0.00851 1.11902 24 1PX -0.02227 0.05385 0.01109 1.02283 25 1PY -0.00137 -0.00730 0.05838 0.00967 1.02277 26 1PZ 0.01238 -0.01925 -0.00610 0.03903 -0.00811 27 12 C 1S -0.00851 0.00531 0.30557 -0.07356 -0.49437 28 1PX 0.05383 -0.02225 -0.07433 0.66173 -0.05076 29 1PY 0.00738 0.00133 0.49428 0.05277 -0.64642 30 1PZ -0.01924 0.01236 0.03015 -0.22475 0.02010 31 13 H 1S 0.00611 0.00584 0.55474 0.38348 0.39906 32 14 H 1S 0.00105 0.00253 0.55445 -0.14476 0.39625 33 15 H 1S 0.00253 0.00104 -0.00745 0.01683 0.01204 34 16 H 1S 0.00585 0.00610 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.03039 1.11901 28 1PX -0.22473 0.01117 1.02287 29 1PY -0.02007 -0.05837 -0.00965 1.02274 30 1PZ 0.19352 -0.00606 0.03899 0.00820 1.11573 31 13 H 1S 0.59508 -0.00971 0.01902 -0.01500 -0.01895 32 14 H 1S -0.69518 -0.00744 0.01684 -0.01202 0.00266 33 15 H 1S 0.00264 0.55445 -0.14401 -0.39679 -0.69502 34 16 H 1S -0.01897 0.55474 0.38411 -0.39815 0.59530 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S -0.01060 0.85614 33 15 H 1S 0.07691 -0.02616 0.85614 34 16 H 1S -0.02605 0.07692 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.00000 0.99312 8 1PZ 0.00000 0.00000 1.05071 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99304 12 1PZ 0.00000 1.05068 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86249 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.85080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02287 29 1PY 0.00000 0.00000 0.00000 1.02274 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98516 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.10056 6 1PX 1.00953 7 1PY 0.99312 8 1PZ 1.05071 9 3 C 1S 1.10056 10 1PX 1.00959 11 1PY 0.99304 12 1PZ 1.05068 13 4 C 1S 1.12398 14 1PX 0.98522 15 1PY 1.08814 16 1PZ 1.07116 17 5 H 1S 0.86534 18 6 H 1S 0.86249 19 7 H 1S 0.86250 20 8 H 1S 0.86534 21 9 H 1S 0.85079 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02287 29 1PY 1.02274 30 1PZ 1.11573 31 13 H 1S 0.86255 32 14 H 1S 0.85614 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268482 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268427 2 C -0.153928 3 C -0.153871 4 C -0.268482 5 H 0.134660 6 H 0.137506 7 H 0.137502 8 H 0.134665 9 H 0.149214 10 H 0.149204 11 C -0.280318 12 C -0.280354 13 H 0.137454 14 H 0.143862 15 H 0.143865 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015436 2 C -0.016423 3 C -0.016368 4 C 0.015396 11 C 0.000997 12 C 0.000961 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470805150D+02 E-N=-2.461440906642D+02 KE=-2.102705488577D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075210 2 O -0.952666 -0.971429 3 O -0.926214 -0.941258 4 O -0.805967 -0.818327 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588266 -0.586496 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462274 -0.453807 13 O -0.461054 -0.480597 14 O -0.440233 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211605 26 V 0.218224 -0.178901 27 V 0.224916 -0.243696 28 V 0.229010 -0.244547 29 V 0.234951 -0.245866 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705488577D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C6H10|WTC14|24-Nov-2016|0| |# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ul trafine pop=full gfprint||Title Card Required||0,1|C,-0.3927470955,1.4 089117345,-0.505331355|C,-1.2626991748,0.7009057406,0.2982346197|C,-1. 2577264898,-0.7101809435,0.2978790892|C,-0.3826258234,-1.4115859157,-0 .5058641505|H,-0.2818053311,2.4797069427,-0.3974337525|H,-1.8429012962 ,1.2159581388,1.0633917236|H,-1.8344594835,-1.2297166302,1.0626268685| H,-0.2641154948,-2.4816256497,-0.3985472946|H,-0.0778610884,-1.0401550 046,-1.4793003977|H,-0.0857450328,1.040197422,-1.479103654|C,1.4584916 105,-0.6856677475,0.239539007|C,1.4536474829,0.6960959171,0.2394447379 |H,1.9800783991,-1.2400235543,-0.5305753837|H,1.3058884705,-1.23839733 15,1.1586699895|H,1.2973368761,1.2478789619,1.1585238464|H,1.971361471 1,1.2539359194,-0.5307688937||Version=EM64W-G09RevD.01|State=1-A|HF=0. 1128602|RMSD=7.512e-009|RMSF=1.303e-005|Dipole=0.2085386,0.0007665,-0. 0602553|PG=C01 [X(C6H10)]||@ IT'S WHAT A FELLER THINKS HE KNOWS THAT HURTS HIM... ------ KIN HUBBARD Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:11:41 2016. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.3927470955,1.4089117345,-0.505331355 C,0,-1.2626991748,0.7009057406,0.2982346197 C,0,-1.2577264898,-0.7101809435,0.2978790892 C,0,-0.3826258234,-1.4115859157,-0.5058641505 H,0,-0.2818053311,2.4797069427,-0.3974337525 H,0,-1.8429012962,1.2159581388,1.0633917236 H,0,-1.8344594835,-1.2297166302,1.0626268685 H,0,-0.2641154948,-2.4816256497,-0.3985472946 H,0,-0.0778610884,-1.0401550046,-1.4793003977 H,0,-0.0857450328,1.040197422,-1.479103654 C,0,1.4584916105,-0.6856677475,0.239539007 C,0,1.4536474829,0.6960959171,0.2394447379 H,0,1.9800783991,-1.2400235543,-0.5305753837 H,0,1.3058884705,-1.2383973315,1.1586699895 H,0,1.2973368761,1.2478789619,1.1585238464 H,0,1.9713614711,1.2539359194,-0.5307688937 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0819 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.0856 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.1147 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4111 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0897 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3798 calculate D2E/DX2 analytically ! ! R8 R(3,7) 1.0897 calculate D2E/DX2 analytically ! ! R9 R(4,8) 1.0819 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.0856 calculate D2E/DX2 analytically ! ! R11 R(4,11) 2.1148 calculate D2E/DX2 analytically ! ! R12 R(9,11) 2.3325 calculate D2E/DX2 analytically ! ! R13 R(9,13) 2.2749 calculate D2E/DX2 analytically ! ! R14 R(10,12) 2.3327 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.3818 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0828 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0833 calculate D2E/DX2 analytically ! ! R18 R(12,15) 1.0833 calculate D2E/DX2 analytically ! ! R19 R(12,16) 1.0828 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 120.9589 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 121.765 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 99.9291 calculate D2E/DX2 analytically ! ! A4 A(5,1,10) 113.3671 calculate D2E/DX2 analytically ! ! A5 A(5,1,12) 102.0611 calculate D2E/DX2 analytically ! ! A6 A(1,2,3) 120.7142 calculate D2E/DX2 analytically ! ! A7 A(1,2,6) 120.1404 calculate D2E/DX2 analytically ! ! A8 A(3,2,6) 118.3411 calculate D2E/DX2 analytically ! ! A9 A(2,3,4) 120.7123 calculate D2E/DX2 analytically ! ! A10 A(2,3,7) 118.3423 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 120.1413 calculate D2E/DX2 analytically ! ! A12 A(3,4,8) 120.9613 calculate D2E/DX2 analytically ! ! A13 A(3,4,9) 121.7679 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 99.9242 calculate D2E/DX2 analytically ! ! A15 A(8,4,9) 113.3656 calculate D2E/DX2 analytically ! ! A16 A(8,4,11) 102.0735 calculate D2E/DX2 analytically ! ! A17 A(4,9,13) 81.3696 calculate D2E/DX2 analytically ! ! A18 A(4,11,12) 109.8879 calculate D2E/DX2 analytically ! ! A19 A(4,11,13) 89.5956 calculate D2E/DX2 analytically ! ! A20 A(4,11,14) 90.0732 calculate D2E/DX2 analytically ! ! A21 A(9,11,12) 98.6048 calculate D2E/DX2 analytically ! ! A22 A(9,11,14) 117.0583 calculate D2E/DX2 analytically ! ! A23 A(12,11,13) 120.9043 calculate D2E/DX2 analytically ! ! A24 A(12,11,14) 120.6489 calculate D2E/DX2 analytically ! ! A25 A(13,11,14) 114.2094 calculate D2E/DX2 analytically ! ! A26 A(1,12,11) 109.8866 calculate D2E/DX2 analytically ! ! A27 A(1,12,15) 90.0645 calculate D2E/DX2 analytically ! ! A28 A(1,12,16) 89.6154 calculate D2E/DX2 analytically ! ! A29 A(10,12,11) 98.6196 calculate D2E/DX2 analytically ! ! A30 A(10,12,15) 117.0436 calculate D2E/DX2 analytically ! ! A31 A(10,12,16) 73.4702 calculate D2E/DX2 analytically ! ! A32 A(11,12,15) 120.6495 calculate D2E/DX2 analytically ! ! A33 A(11,12,16) 120.9009 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 114.2083 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -170.2649 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,6) -0.7054 calculate D2E/DX2 analytically ! ! D3 D(10,1,2,3) 33.4679 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,6) -156.9726 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) -59.6316 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,6) 109.9279 calculate D2E/DX2 analytically ! ! D7 D(2,1,12,11) 52.0525 calculate D2E/DX2 analytically ! ! D8 D(2,1,12,15) -70.8027 calculate D2E/DX2 analytically ! ! D9 D(2,1,12,16) 174.9888 calculate D2E/DX2 analytically ! ! D10 D(5,1,12,11) 176.9031 calculate D2E/DX2 analytically ! ! D11 D(5,1,12,15) 54.0478 calculate D2E/DX2 analytically ! ! D12 D(5,1,12,16) -60.1606 calculate D2E/DX2 analytically ! ! D13 D(1,2,3,4) 0.0123 calculate D2E/DX2 analytically ! ! D14 D(1,2,3,7) 169.7572 calculate D2E/DX2 analytically ! ! D15 D(6,2,3,4) -169.7312 calculate D2E/DX2 analytically ! ! D16 D(6,2,3,7) 0.0138 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,8) 170.2656 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,9) -33.4565 calculate D2E/DX2 analytically ! ! D19 D(2,3,4,11) 59.6196 calculate D2E/DX2 analytically ! ! D20 D(7,3,4,8) 0.7046 calculate D2E/DX2 analytically ! ! D21 D(7,3,4,9) 156.9824 calculate D2E/DX2 analytically ! ! D22 D(7,3,4,11) -109.9415 calculate D2E/DX2 analytically ! ! D23 D(3,4,9,13) 122.7304 calculate D2E/DX2 analytically ! ! D24 D(8,4,9,13) -79.3432 calculate D2E/DX2 analytically ! ! D25 D(3,4,11,12) -52.0881 calculate D2E/DX2 analytically ! ! D26 D(3,4,11,13) -175.0199 calculate D2E/DX2 analytically ! ! D27 D(3,4,11,14) 70.7706 calculate D2E/DX2 analytically ! ! D28 D(8,4,11,12) -176.9438 calculate D2E/DX2 analytically ! ! D29 D(8,4,11,13) 60.1244 calculate D2E/DX2 analytically ! ! D30 D(8,4,11,14) -54.0851 calculate D2E/DX2 analytically ! ! D31 D(4,9,11,13) 123.339 calculate D2E/DX2 analytically ! ! D32 D(4,11,12,1) 0.0219 calculate D2E/DX2 analytically ! ! D33 D(4,11,12,10) -26.1545 calculate D2E/DX2 analytically ! ! D34 D(4,11,12,15) 102.4808 calculate D2E/DX2 analytically ! ! D35 D(4,11,12,16) -101.9938 calculate D2E/DX2 analytically ! ! D36 D(9,11,12,1) 26.1929 calculate D2E/DX2 analytically ! ! D37 D(9,11,12,10) 0.0165 calculate D2E/DX2 analytically ! ! D38 D(9,11,12,15) 128.6518 calculate D2E/DX2 analytically ! ! D39 D(9,11,12,16) -75.8228 calculate D2E/DX2 analytically ! ! D40 D(13,11,12,1) 102.0152 calculate D2E/DX2 analytically ! ! D41 D(13,11,12,10) 75.8388 calculate D2E/DX2 analytically ! ! D42 D(13,11,12,15) -155.526 calculate D2E/DX2 analytically ! ! D43 D(13,11,12,16) -0.0005 calculate D2E/DX2 analytically ! ! D44 D(14,11,12,1) -102.4487 calculate D2E/DX2 analytically ! ! D45 D(14,11,12,10) -128.625 calculate D2E/DX2 analytically ! ! D46 D(14,11,12,15) 0.0102 calculate D2E/DX2 analytically ! ! D47 D(14,11,12,16) 155.5356 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 -0.392747 1.408912 -0.505331 2 6 0 -1.262699 0.700906 0.298235 3 6 0 -1.257726 -0.710181 0.297879 4 6 0 -0.382626 -1.411586 -0.505864 5 1 0 -0.281805 2.479707 -0.397434 6 1 0 -1.842901 1.215958 1.063392 7 1 0 -1.834459 -1.229717 1.062627 8 1 0 -0.264115 -2.481626 -0.398547 9 1 0 -0.077861 -1.040155 -1.479300 10 1 0 -0.085745 1.040197 -1.479104 11 6 0 1.458492 -0.685668 0.239539 12 6 0 1.453647 0.696096 0.239445 13 1 0 1.980078 -1.240024 -0.530575 14 1 0 1.305888 -1.238397 1.158670 15 1 0 1.297337 1.247879 1.158524 16 1 0 1.971361 1.253936 -0.530769 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379785 0.000000 3 C 2.425673 1.411095 0.000000 4 C 2.820516 2.425639 1.379773 0.000000 5 H 1.081921 2.147147 3.407531 3.894109 0.000000 6 H 2.145011 1.089669 2.153706 3.391011 2.483565 7 H 3.391075 2.153720 1.089669 2.145009 4.278123 8 H 3.894128 3.407518 2.147158 1.081918 4.961364 9 H 2.654373 2.755860 2.158549 1.085551 3.688015 10 H 1.085557 2.158535 2.755909 2.654539 1.811253 11 C 2.892953 3.054654 2.716955 2.114780 3.667965 12 C 2.114703 2.716987 3.054927 2.893045 2.568789 13 H 3.556374 3.869075 3.383851 2.369054 4.355484 14 H 3.558442 3.331499 2.755376 2.377341 4.332035 15 H 2.377126 2.755551 3.332125 3.558822 2.536157 16 H 2.369319 3.384115 3.869292 3.556246 2.568473 6 7 8 9 10 6 H 0.000000 7 H 2.445689 0.000000 8 H 4.278079 2.483604 0.000000 9 H 3.830235 3.095637 1.811230 0.000000 10 H 3.095605 3.830262 3.688178 2.080367 0.000000 11 C 3.897962 3.437585 2.569045 2.332477 2.883923 12 C 3.437496 3.898465 3.668195 2.883430 2.332712 13 H 4.815366 4.133896 2.568154 2.274894 3.219742 14 H 3.993472 3.141828 2.536820 2.985457 3.753197 15 H 3.141841 3.994474 4.332645 3.752917 2.985486 16 H 4.134174 4.815778 4.355371 3.218987 2.275238 11 12 13 14 15 11 C 0.000000 12 C 1.381772 0.000000 13 H 1.082792 2.149097 0.000000 14 H 1.083328 2.146875 1.818814 0.000000 15 H 2.146883 1.083330 3.083643 2.486291 0.000000 16 H 2.149063 1.082794 2.493975 3.083631 1.818806 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 -0.378614 -1.410520 0.509673 2 6 0 -1.259712 -0.706399 -0.285114 3 6 0 -1.260809 0.704696 -0.284985 4 6 0 -0.380626 1.409995 0.509751 5 1 0 -0.264166 -2.480846 0.400789 6 1 0 -1.845425 -1.224071 -1.044282 7 1 0 -1.847501 1.221617 -1.043908 8 1 0 -0.267817 2.480516 0.401104 9 1 0 -0.064407 1.040042 1.480092 10 1 0 -0.063339 -1.040325 1.480234 11 6 0 1.455942 0.691878 -0.254202 12 6 0 1.457045 -0.689893 -0.253886 13 1 0 1.982923 1.248602 0.510513 14 1 0 1.291645 1.243791 -1.171806 15 1 0 1.293795 -1.242499 -1.171263 16 1 0 1.984942 -1.245371 0.511106 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3991903 3.8661346 2.4556169 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.715477654506 -2.665497059679 0.963142106035 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -2.380511303312 -1.334900101849 -0.538788093902 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.382583472393 1.331683106837 -0.538544359246 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 -0.719279395808 2.664504112070 0.963289742306 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 17 - 17 -0.499201191149 -4.688120434858 0.757381277571 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 H6 Shell 6 S 6 bf 18 - 18 -3.487347504961 -2.313159375190 -1.973406288773 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H7 Shell 7 S 6 bf 19 - 19 -3.491270138687 2.308522187789 -1.972699560231 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 20 - 20 -0.506100136956 4.687496693837 0.757976372285 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 21 - 21 -0.121710881236 1.965395356066 2.796967790311 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 -0.119694125251 -1.965928711395 2.797237738692 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 2.751330944050 1.307460434379 -0.480371244172 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 C12 Shell 12 SP 6 bf 27 - 30 2.753416194820 -1.303709623192 -0.479774403788 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 H13 Shell 13 S 6 bf 31 - 31 3.747182348667 2.359516761223 0.964728854157 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 32 - 32 2.440855376584 2.350425141704 -2.214392403564 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 33 - 33 2.444918214908 -2.347982074476 -2.213366004386 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 3.750996160970 -2.353410756097 0.965849740546 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 144.0470805150 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\wtc14\Desktop\computational year3\exercise 1\cyclohexene_TS_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=895124. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.112860196897 A.U. after 2 cycles NFock= 1 Conv=0.23D-08 -V/T= 1.0054 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=878686. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 51. LinEq1: Iter= 0 NonCon= 51 RMS=3.53D-01 Max=3.92D+00 NDo= 51 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.29D-02 Max=2.20D-01 NDo= 51 LinEq1: Iter= 2 NonCon= 51 RMS=4.89D-03 Max=3.27D-02 NDo= 51 LinEq1: Iter= 3 NonCon= 51 RMS=9.42D-04 Max=8.91D-03 NDo= 51 LinEq1: Iter= 4 NonCon= 51 RMS=1.67D-04 Max=1.21D-03 NDo= 51 LinEq1: Iter= 5 NonCon= 51 RMS=1.69D-05 Max=1.10D-04 NDo= 51 LinEq1: Iter= 6 NonCon= 51 RMS=2.45D-06 Max=1.11D-05 NDo= 51 LinEq1: Iter= 7 NonCon= 51 RMS=3.49D-07 Max=1.95D-06 NDo= 51 LinEq1: Iter= 8 NonCon= 19 RMS=4.11D-08 Max=2.48D-07 NDo= 51 LinEq1: Iter= 9 NonCon= 0 RMS=5.65D-09 Max=5.71D-08 NDo= 51 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 54.49 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 Alpha occ. eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 Alpha occ. eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 Alpha occ. eigenvalues -- -0.32755 -0.32533 Alpha virt. eigenvalues -- 0.01732 0.03067 0.09826 0.18495 0.19365 Alpha virt. eigenvalues -- 0.20969 0.21010 0.21629 0.21822 0.22492 Alpha virt. eigenvalues -- 0.22901 0.23495 0.23825 0.23973 0.24446 Alpha virt. eigenvalues -- 0.24461 0.24928 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.05766 -0.95267 -0.92621 -0.80597 -0.75185 1 1 C 1S 0.34935 -0.08926 0.47060 0.36867 -0.04134 2 1PX -0.04153 0.11787 -0.05602 0.05853 0.16480 3 1PY 0.09843 -0.03974 -0.01116 -0.08490 -0.02297 4 1PZ -0.05784 0.03547 -0.05757 0.12102 0.05070 5 2 C 1S 0.42076 -0.30402 0.28786 -0.26961 -0.18320 6 1PX 0.08913 0.01591 0.08326 0.15004 0.01592 7 1PY 0.06858 -0.06946 -0.20459 -0.20384 0.12117 8 1PZ 0.05900 -0.01161 0.06469 0.17736 -0.00870 9 3 C 1S 0.42077 -0.30408 -0.28780 -0.26960 0.18323 10 1PX 0.08924 0.01579 -0.08297 0.14975 -0.01613 11 1PY -0.06845 0.06944 -0.20471 0.20404 0.12115 12 1PZ 0.05898 -0.01161 -0.06469 0.17738 0.00871 13 4 C 1S 0.34937 -0.08934 -0.47056 0.36869 0.04134 14 1PX -0.04139 0.11782 0.05602 0.05844 -0.16479 15 1PY -0.09849 0.03990 -0.01109 0.08497 -0.02317 16 1PZ -0.05784 0.03549 0.05755 0.12102 -0.05069 17 5 H 1S 0.12145 -0.01626 0.22681 0.21651 0.00736 18 6 H 1S 0.13872 -0.12363 0.13520 -0.18305 -0.11911 19 7 H 1S 0.13872 -0.12365 -0.13518 -0.18304 0.11914 20 8 H 1S 0.12145 -0.01630 -0.22679 0.21653 -0.00733 21 9 H 1S 0.16156 -0.00772 -0.17524 0.23630 -0.03401 22 10 H 1S 0.16154 -0.00772 0.17525 0.23629 0.03397 23 11 C 1S 0.27705 0.50616 -0.11940 -0.12807 -0.40898 24 1PX -0.04588 0.04495 0.03287 -0.05744 -0.03670 25 1PY -0.06288 -0.14398 -0.08514 0.08312 -0.27846 26 1PZ 0.01259 -0.00506 -0.01093 0.06220 0.00324 27 12 C 1S 0.27704 0.50618 0.11933 -0.12804 0.40900 28 1PX -0.04598 0.04472 -0.03277 -0.05732 0.03717 29 1PY 0.06282 0.14404 -0.08521 -0.08320 -0.27840 30 1PZ 0.01255 -0.00512 0.01093 0.06221 -0.00313 31 13 H 1S 0.11322 0.21067 -0.07937 -0.01905 -0.28970 32 14 H 1S 0.11893 0.19661 -0.08209 -0.05945 -0.27193 33 15 H 1S 0.11892 0.19663 0.08208 -0.05941 0.27195 34 16 H 1S 0.11321 0.21069 0.07931 -0.01905 0.28970 6 7 8 9 10 O O O O O Eigenvalues -- -0.65649 -0.61927 -0.58827 -0.53048 -0.51234 1 1 C 1S -0.23982 0.06010 -0.00919 -0.00425 -0.02881 2 1PX -0.14995 -0.01526 0.08316 0.24098 -0.00974 3 1PY 0.11909 -0.34622 -0.09870 -0.04802 0.04880 4 1PZ -0.25301 -0.15541 0.15885 0.30676 -0.14793 5 2 C 1S 0.28061 0.00138 0.02504 -0.01990 0.01975 6 1PX -0.07032 -0.12999 -0.20767 -0.18667 0.14016 7 1PY -0.16665 -0.29733 0.03785 0.28598 0.05535 8 1PZ -0.11744 -0.23166 -0.13231 -0.16014 0.07073 9 3 C 1S -0.28058 0.00136 0.02507 -0.01990 0.01980 10 1PX 0.07060 -0.13046 -0.20767 -0.18623 0.14043 11 1PY -0.16661 0.29715 -0.03813 -0.28624 -0.05516 12 1PZ 0.11736 -0.23157 -0.13238 -0.16014 0.07091 13 4 C 1S 0.23980 0.06013 -0.00928 -0.00421 -0.02876 14 1PX 0.14986 -0.01580 0.08310 0.24098 -0.00978 15 1PY 0.11926 0.34623 0.09881 0.04828 -0.04927 16 1PZ 0.25300 -0.15531 0.15875 0.30675 -0.14786 17 5 H 1S -0.18743 0.26313 0.05774 0.03527 -0.03373 18 6 H 1S 0.25961 0.24392 0.13829 0.04722 -0.10214 19 7 H 1S -0.25960 0.24389 0.13837 0.04720 -0.10230 20 8 H 1S 0.18743 0.26314 0.05773 0.03526 -0.03407 21 9 H 1S 0.24392 -0.14806 0.10458 0.23685 -0.10522 22 10 H 1S -0.24392 -0.14808 0.10466 0.23681 -0.10539 23 11 C 1S -0.14384 0.01037 -0.00304 -0.02077 -0.02206 24 1PX -0.03173 0.00552 0.20018 -0.11006 0.11522 25 1PY -0.09371 0.09568 0.04494 0.19069 0.56149 26 1PZ 0.04981 -0.13632 0.42614 -0.22202 0.02983 27 12 C 1S 0.14381 0.01034 -0.00306 -0.02076 -0.02207 28 1PX 0.03193 0.00565 0.20022 -0.10975 0.11614 29 1PY -0.09365 -0.09571 -0.04441 -0.19099 -0.56129 30 1PZ -0.04964 -0.13631 0.42617 -0.22197 0.03003 31 13 H 1S -0.07764 -0.02117 0.28216 -0.07455 0.25523 32 14 H 1S -0.12480 0.11914 -0.24208 0.19873 0.17003 33 15 H 1S 0.12471 0.11916 -0.24208 0.19875 0.17008 34 16 H 1S 0.07769 -0.02123 0.28215 -0.07457 0.25519 11 12 13 14 15 O O O O O Eigenvalues -- -0.50175 -0.46227 -0.46105 -0.44023 -0.42925 1 1 C 1S 0.05073 0.00704 -0.05267 -0.00573 -0.01051 2 1PX -0.08792 0.31295 0.11373 0.07385 0.10603 3 1PY 0.48464 -0.04588 0.01150 0.32998 0.05713 4 1PZ 0.11762 -0.22621 0.29474 0.03730 0.23681 5 2 C 1S 0.06369 -0.02307 0.06557 -0.04697 0.02028 6 1PX 0.14277 0.28456 -0.25115 0.04267 -0.14715 7 1PY 0.00415 0.18493 -0.02567 -0.38709 0.00516 8 1PZ 0.20147 -0.27618 -0.20669 -0.19831 -0.13770 9 3 C 1S -0.06365 -0.02312 -0.06558 -0.04694 -0.02031 10 1PX -0.14284 0.28481 0.25115 0.04187 0.14725 11 1PY 0.00396 -0.18443 -0.02514 0.38720 0.00560 12 1PZ -0.20119 -0.27631 0.20664 -0.19840 0.13750 13 4 C 1S -0.05076 0.00698 0.05269 -0.00576 0.01050 14 1PX 0.08696 0.31279 -0.11396 0.07448 -0.10611 15 1PY 0.48476 0.04670 0.01133 -0.32986 0.05676 16 1PZ -0.11756 -0.22648 -0.29455 0.03743 -0.23676 17 5 H 1S -0.34737 0.08477 -0.05383 -0.26970 -0.06269 18 6 H 1S -0.12700 -0.05440 0.27264 0.22241 0.16202 19 7 H 1S 0.12690 -0.05442 -0.27255 0.22259 -0.16189 20 8 H 1S 0.34732 0.08498 0.05375 -0.26972 0.06248 21 9 H 1S -0.18672 -0.09134 -0.20037 0.15859 -0.18449 22 10 H 1S 0.18665 -0.09114 0.20049 0.15843 0.18461 23 11 C 1S -0.02234 -0.01007 0.00111 -0.00360 0.00035 24 1PX -0.00012 -0.30323 -0.11913 -0.16847 0.15853 25 1PY -0.00324 -0.03441 0.00169 0.10848 0.00119 26 1PZ -0.04558 0.18950 -0.26993 0.04912 0.37572 27 12 C 1S 0.02234 -0.01004 -0.00109 -0.00357 -0.00034 28 1PX 0.00040 -0.30327 0.11922 -0.16821 -0.15855 29 1PY -0.00380 0.03401 0.00200 -0.10875 0.00076 30 1PZ 0.04539 0.18964 0.26986 0.04934 -0.37571 31 13 H 1S -0.03485 -0.02506 -0.20548 0.00876 0.28236 32 14 H 1S 0.02464 -0.09164 0.19987 0.03139 -0.27939 33 15 H 1S -0.02435 -0.09177 -0.19983 0.03126 0.27938 34 16 H 1S 0.03508 -0.02495 0.20549 0.00891 -0.28237 16 17 18 19 20 O O V V V Eigenvalues -- -0.32755 -0.32533 0.01732 0.03067 0.09826 1 1 C 1S -0.05735 0.04470 0.08127 0.01824 -0.04927 2 1PX -0.46774 0.03689 0.47972 -0.03003 -0.34792 3 1PY -0.16024 0.03886 0.14504 0.00645 -0.09848 4 1PZ 0.26457 0.04153 -0.28363 0.02142 0.17993 5 2 C 1S -0.00050 -0.00638 0.00427 -0.01678 -0.05367 6 1PX -0.20535 0.34254 -0.22903 0.34351 0.30374 7 1PY -0.03538 0.02225 -0.04754 0.00956 0.00317 8 1PZ 0.25304 -0.29750 0.20914 -0.29237 -0.29852 9 3 C 1S 0.00045 -0.00636 0.00425 0.01677 0.05368 10 1PX 0.20786 0.34095 -0.22879 -0.34367 -0.30365 11 1PY -0.03517 -0.02140 0.04714 0.00901 0.00264 12 1PZ -0.25523 -0.29574 0.20898 0.29263 0.29860 13 4 C 1S 0.05767 0.04425 0.08128 -0.01819 0.04922 14 1PX 0.46819 0.03360 0.47985 0.03046 0.34798 15 1PY -0.15976 -0.03767 -0.14425 0.00640 -0.09787 16 1PZ -0.26446 0.04349 -0.28382 -0.02168 -0.18001 17 5 H 1S 0.04127 -0.00886 -0.00709 0.00187 -0.02127 18 6 H 1S -0.05370 0.00682 0.03354 0.01101 0.00103 19 7 H 1S 0.05372 0.00649 0.03352 -0.01095 -0.00101 20 8 H 1S -0.04133 -0.00859 -0.00710 -0.00184 0.02126 21 9 H 1S 0.00696 0.09704 -0.01196 -0.07275 -0.01730 22 10 H 1S -0.00625 0.09706 -0.01205 0.07274 0.01732 23 11 C 1S -0.02585 -0.07500 -0.04537 0.07005 -0.05844 24 1PX -0.21618 0.47820 0.21434 -0.48717 0.34848 25 1PY -0.02326 -0.09954 -0.04201 0.06989 -0.05603 26 1PZ 0.10828 -0.18622 -0.09095 0.19700 -0.14647 27 12 C 1S 0.02531 -0.07520 -0.04532 -0.07012 0.05847 28 1PX 0.21966 0.47649 0.21382 0.48722 -0.34845 29 1PY -0.02218 0.10040 0.04226 0.07063 -0.05654 30 1PZ -0.10964 -0.18541 -0.09073 -0.19706 0.14646 31 13 H 1S -0.05222 -0.00992 -0.04854 -0.04306 -0.00080 32 14 H 1S -0.07574 -0.02322 -0.04271 -0.03127 0.00193 33 15 H 1S 0.07560 -0.02378 -0.04278 0.03126 -0.00193 34 16 H 1S 0.05211 -0.01026 -0.04855 0.04302 0.00081 21 22 23 24 25 V V V V V Eigenvalues -- 0.18495 0.19365 0.20969 0.21010 0.21629 1 1 C 1S 0.03956 -0.14403 -0.02926 -0.01857 -0.14547 2 1PX -0.13019 0.22031 0.00109 0.00920 0.10968 3 1PY 0.22583 -0.08913 0.00184 -0.04002 -0.40389 4 1PZ -0.02702 0.31191 -0.00556 -0.01834 -0.07990 5 2 C 1S 0.14340 0.07219 -0.00618 0.02410 0.24204 6 1PX -0.05760 0.29670 -0.00658 0.00118 0.07245 7 1PY 0.56919 -0.06206 -0.03705 -0.01713 -0.15067 8 1PZ -0.04731 0.29523 0.00636 0.00455 0.06973 9 3 C 1S -0.14340 0.07211 0.00628 0.02414 0.24194 10 1PX 0.05672 0.29668 0.00667 0.00118 0.07215 11 1PY 0.56927 0.06249 -0.03697 0.01737 0.15074 12 1PZ 0.04741 0.29514 -0.00632 0.00462 0.06967 13 4 C 1S -0.03958 -0.14402 0.02917 -0.01881 -0.14540 14 1PX 0.12983 0.22022 -0.00103 0.00919 0.10894 15 1PY 0.22603 0.08938 0.00202 0.04001 0.40406 16 1PZ 0.02702 0.31183 0.00551 -0.01828 -0.07992 17 5 H 1S 0.24691 0.04557 0.02652 -0.02835 -0.29814 18 6 H 1S 0.11077 0.31072 -0.01454 -0.02074 -0.16610 19 7 H 1S -0.11078 0.31075 0.01450 -0.02084 -0.16611 20 8 H 1S -0.24691 0.04556 -0.02664 -0.02815 -0.29818 21 9 H 1S 0.07523 -0.20586 -0.01950 0.03870 0.28614 22 10 H 1S -0.07519 -0.20588 0.01965 0.03863 0.28608 23 11 C 1S -0.01089 0.00311 -0.20525 -0.02440 -0.01627 24 1PX 0.00020 -0.01143 0.06712 -0.17239 0.00052 25 1PY 0.02358 0.00181 0.62748 -0.02331 -0.01616 26 1PZ -0.00049 -0.00454 -0.02729 -0.39920 0.04775 27 12 C 1S 0.01087 0.00309 0.20509 -0.02548 -0.01620 28 1PX -0.00025 -0.01141 -0.06912 -0.17197 0.00049 29 1PY 0.02359 -0.00192 0.62751 0.01933 0.01629 30 1PZ 0.00049 -0.00453 0.02475 -0.39940 0.04773 31 13 H 1S -0.00906 0.00539 -0.16428 0.41290 -0.02798 32 14 H 1S -0.00327 -0.00747 -0.16768 -0.36521 0.06341 33 15 H 1S 0.00329 -0.00749 0.16564 -0.36620 0.06341 34 16 H 1S 0.00907 0.00535 0.16663 0.41194 -0.02799 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 0.21337 -0.16685 0.39965 -0.00830 0.18655 2 1PX -0.23198 -0.01933 0.04599 0.01076 0.05114 3 1PY 0.03854 -0.11582 -0.14275 0.01535 -0.36969 4 1PZ -0.34136 -0.15130 0.14478 -0.01116 -0.00780 5 2 C 1S -0.35225 0.34017 -0.00617 -0.07380 0.15144 6 1PX -0.24862 -0.13168 -0.05832 0.04258 0.07841 7 1PY 0.03097 0.05527 0.03316 0.00477 0.28449 8 1PZ -0.17389 -0.15567 -0.08054 0.07043 0.10166 9 3 C 1S 0.35234 -0.34023 -0.00629 0.07383 -0.15139 10 1PX 0.24864 0.13164 -0.05826 -0.04257 -0.07887 11 1PY 0.03138 0.05540 -0.03314 0.00474 0.28444 12 1PZ 0.17392 0.15570 -0.08047 -0.07041 -0.10160 13 4 C 1S -0.21343 0.16677 0.39962 0.00830 -0.18665 14 1PX 0.23209 0.01953 0.04584 -0.01076 -0.05058 15 1PY 0.03893 -0.11581 0.14271 0.01539 -0.36984 16 1PZ 0.34132 0.15114 0.14481 0.01118 0.00773 17 5 H 1S -0.14858 -0.00141 -0.38452 0.00011 -0.43418 18 6 H 1S 0.04828 -0.39973 -0.05185 0.11430 0.11024 19 7 H 1S -0.04830 0.39981 -0.05175 -0.11431 -0.11030 20 8 H 1S 0.14850 0.00144 -0.38444 -0.00015 0.43432 21 9 H 1S -0.20135 -0.31409 -0.32116 0.00308 0.02470 22 10 H 1S 0.20139 0.31424 -0.32114 -0.00308 -0.02465 23 11 C 1S -0.00714 0.08907 0.09920 0.47082 -0.02679 24 1PX -0.01918 0.03852 0.02243 0.13193 0.00494 25 1PY 0.00764 -0.02376 0.06795 -0.03089 0.04029 26 1PZ 0.00281 0.01453 -0.01954 0.06229 0.02911 27 12 C 1S 0.00713 -0.08904 0.09925 -0.47073 0.02682 28 1PX 0.01921 -0.03849 0.02254 -0.13192 -0.00498 29 1PY 0.00767 -0.02385 -0.06791 -0.03121 0.04024 30 1PZ -0.00269 -0.01452 -0.01961 -0.06233 -0.02910 31 13 H 1S 0.00307 -0.07172 -0.07825 -0.40772 -0.02323 32 14 H 1S 0.00445 -0.03602 -0.10349 -0.25312 0.01884 33 15 H 1S -0.00434 0.03598 -0.10360 0.25298 -0.01884 34 16 H 1S -0.00317 0.07170 -0.07821 0.40769 0.02317 31 32 33 34 V V V V Eigenvalues -- 0.23973 0.24446 0.24461 0.24928 1 1 C 1S 0.09244 -0.00094 0.10179 0.31162 2 1PX -0.12650 0.00475 0.04623 0.02341 3 1PY -0.14333 -0.02436 0.01139 0.08962 4 1PZ -0.22871 -0.01032 0.05705 0.17359 5 2 C 1S -0.29822 0.01264 0.01766 0.06275 6 1PX 0.06789 0.01021 -0.03860 -0.19790 7 1PY 0.24350 0.02369 -0.01508 -0.05219 8 1PZ 0.12828 0.01395 -0.02877 -0.26126 9 3 C 1S -0.29816 -0.01263 0.01762 -0.06277 10 1PX 0.06827 -0.01041 -0.03850 0.19805 11 1PY -0.24339 0.02368 0.01494 -0.05195 12 1PZ 0.12814 -0.01405 -0.02859 0.26124 13 4 C 1S 0.09239 0.00145 0.10165 -0.31171 14 1PX -0.12680 -0.00453 0.04626 -0.02365 15 1PY 0.14314 -0.02435 -0.01125 0.08965 16 1PZ -0.22865 0.01051 0.05692 -0.17361 17 5 H 1S -0.19923 -0.02453 -0.06162 -0.10417 18 6 H 1S 0.39644 0.01086 -0.05151 -0.28372 19 7 H 1S 0.39632 -0.01100 -0.05131 0.28376 20 8 H 1S -0.19914 0.02414 -0.06161 0.10421 21 9 H 1S 0.17201 -0.01624 -0.12833 0.38445 22 10 H 1S 0.17196 0.01571 -0.12854 -0.38434 23 11 C 1S -0.04517 0.10686 -0.35933 0.06487 24 1PX -0.00374 -0.16415 -0.05165 -0.01038 25 1PY -0.03328 -0.00605 -0.27297 0.01626 26 1PZ 0.00752 -0.45108 0.04845 0.00109 27 12 C 1S -0.04515 -0.10827 -0.35905 -0.06471 28 1PX -0.00383 0.16391 -0.05281 0.01037 29 1PY 0.03326 -0.00450 0.27288 0.01615 30 1PZ 0.00741 0.45125 0.04653 -0.00112 31 13 H 1S 0.04089 0.27176 0.33080 -0.05603 32 14 H 1S 0.04576 -0.42558 0.37504 -0.05680 33 15 H 1S 0.04566 0.42703 0.37342 0.05664 34 16 H 1S 0.04094 -0.27044 0.33198 0.05587 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.03120 0.98516 3 1PY -0.03047 0.00285 1.08812 4 1PZ 0.03544 0.02434 0.04795 1.07116 5 2 C 1S 0.29853 -0.33419 0.25588 -0.27035 1.10056 6 1PX 0.36427 0.19599 0.34436 -0.51674 -0.05276 7 1PY -0.23858 0.30686 -0.06606 0.18037 -0.02903 8 1PZ 0.25175 -0.62772 0.12726 0.07685 -0.03461 9 3 C 1S -0.00276 0.00243 -0.01311 -0.00891 0.28491 10 1PX 0.00708 0.00222 0.01874 0.01477 -0.01620 11 1PY 0.00749 -0.02566 0.01552 -0.00068 -0.48759 12 1PZ -0.01581 0.02078 -0.00112 -0.01488 0.03084 13 4 C 1S -0.03375 -0.04136 -0.02949 0.01850 -0.00277 14 1PX -0.04139 -0.22929 -0.07242 0.12794 0.00240 15 1PY 0.02942 0.07202 0.02695 -0.04445 0.01311 16 1PZ 0.01851 0.12801 0.04470 -0.11513 -0.00890 17 5 H 1S 0.55287 0.07337 -0.80667 -0.10566 -0.01343 18 6 H 1S -0.01270 0.01420 -0.00701 0.02011 0.56720 19 7 H 1S 0.03982 -0.05911 0.02664 -0.02003 -0.01954 20 8 H 1S 0.01343 0.01322 0.00997 -0.00218 0.04892 21 9 H 1S 0.00452 0.00085 0.01641 0.00243 -0.01653 22 10 H 1S 0.55216 0.24655 0.30666 0.70773 0.00167 23 11 C 1S -0.00427 0.00869 -0.00407 -0.01254 -0.00625 24 1PX 0.03245 0.00864 0.00737 0.01819 0.01329 25 1PY -0.00090 0.02250 0.01020 -0.01454 -0.00011 26 1PZ -0.01398 -0.00303 -0.00282 -0.00980 -0.00548 27 12 C 1S 0.01372 0.10895 0.04833 -0.06668 -0.00181 28 1PX -0.13450 -0.39960 -0.14934 0.22190 0.00221 29 1PY -0.01952 -0.08605 -0.01750 0.05005 0.00068 30 1PZ 0.04803 0.17373 0.05807 -0.09424 0.00571 31 13 H 1S 0.00897 0.03439 0.01420 -0.02080 0.00204 32 14 H 1S 0.00881 0.03338 0.01343 -0.01840 0.00161 33 15 H 1S 0.00667 0.01391 0.00273 -0.01082 0.00072 34 16 H 1S -0.00044 0.02489 0.00041 -0.01253 0.00802 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.02694 0.99312 8 1PZ 0.00521 0.02304 1.05071 9 3 C 1S -0.01695 0.48755 0.03093 1.10056 10 1PX 0.36974 -0.01277 -0.24236 -0.05281 1.00959 11 1PY 0.01440 -0.64804 -0.01680 0.02895 -0.02692 12 1PZ -0.24245 0.01624 0.31147 -0.03460 0.00526 13 4 C 1S 0.00709 -0.00748 -0.01580 0.29854 0.36393 14 1PX 0.00221 0.02564 0.02080 -0.33385 0.19675 15 1PY -0.01878 0.01553 0.00116 -0.25633 -0.34385 16 1PZ 0.01477 0.00070 -0.01489 -0.27033 -0.51658 17 5 H 1S -0.01604 0.00251 -0.00266 0.04892 -0.00302 18 6 H 1S -0.42519 -0.38034 -0.56418 -0.01954 0.00765 19 7 H 1S 0.00767 -0.01994 -0.01000 0.56720 -0.42589 20 8 H 1S -0.00314 0.06704 0.00972 -0.01343 -0.01604 21 9 H 1S 0.03882 -0.01705 -0.03439 0.00167 -0.02992 22 10 H 1S -0.02993 0.00605 0.00068 -0.01653 0.03879 23 11 C 1S -0.03931 -0.00582 0.02947 -0.00181 -0.02102 24 1PX 0.21619 0.02339 -0.17256 0.00221 -0.00768 25 1PY -0.02915 -0.00579 0.02449 -0.00068 -0.02389 26 1PZ -0.08628 -0.01116 0.06741 0.00572 -0.00272 27 12 C 1S -0.02102 -0.00431 0.02367 -0.00624 -0.03932 28 1PX -0.00769 0.00047 0.01322 0.01330 0.21612 29 1PY 0.02388 0.00600 -0.02095 0.00013 0.02946 30 1PZ -0.00271 -0.00784 0.00324 -0.00548 -0.08626 31 13 H 1S 0.00864 0.00212 -0.00718 0.00801 -0.03162 32 14 H 1S 0.00247 -0.00098 -0.00104 0.00072 -0.02822 33 15 H 1S -0.02825 -0.00432 0.02080 0.00161 0.00247 34 16 H 1S -0.03159 -0.00798 0.03351 0.00203 0.00865 11 12 13 14 15 11 1PY 0.99304 12 1PZ -0.02304 1.05068 13 4 C 1S 0.23910 0.25175 1.12398 14 1PX -0.30637 -0.62763 0.03116 0.98522 15 1PY -0.06699 -0.12819 0.03051 -0.00302 1.08814 16 1PZ -0.18112 0.07707 0.03544 0.02442 -0.04791 17 5 H 1S -0.06705 0.00970 0.01343 0.01323 -0.00995 18 6 H 1S 0.01995 -0.01001 0.03982 -0.05911 -0.02672 19 7 H 1S 0.37980 -0.56402 -0.01270 0.01420 0.00703 20 8 H 1S -0.00253 -0.00266 0.55288 0.07214 0.80680 21 9 H 1S -0.00609 0.00068 0.55216 0.24725 -0.30646 22 10 H 1S 0.01712 -0.03439 0.00452 0.00087 -0.01640 23 11 C 1S 0.00427 0.02368 0.01371 0.10896 -0.04814 24 1PX -0.00049 0.01320 -0.13451 -0.39985 0.14872 25 1PY 0.00597 0.02097 0.01932 0.08547 -0.01714 26 1PZ 0.00784 0.00325 0.04802 0.17382 -0.05782 27 12 C 1S 0.00575 0.02948 -0.00427 0.00868 0.00409 28 1PX -0.02301 -0.17253 0.03245 0.00870 -0.00739 29 1PY -0.00577 -0.02474 0.00094 -0.02249 0.01015 30 1PZ 0.01101 0.06740 -0.01399 -0.00305 0.00282 31 13 H 1S 0.00792 0.03353 -0.00043 0.02492 -0.00037 32 14 H 1S 0.00426 0.02077 0.00667 0.01389 -0.00271 33 15 H 1S 0.00099 -0.00103 0.00882 0.03342 -0.01339 34 16 H 1S -0.00211 -0.00719 0.00896 0.03438 -0.01414 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S -0.00218 0.86534 18 6 H 1S -0.01999 -0.01991 0.86249 19 7 H 1S 0.02011 -0.01274 -0.01510 0.86250 20 8 H 1S -0.10549 0.00219 -0.01274 -0.01991 0.86534 21 9 H 1S 0.70758 0.00060 0.00759 0.07759 -0.00634 22 10 H 1S 0.00242 -0.00635 0.07758 0.00759 0.00060 23 11 C 1S -0.06671 0.00903 0.00346 0.00420 -0.00498 24 1PX 0.22211 0.00546 -0.00329 -0.02528 0.00257 25 1PY -0.04976 -0.01366 0.00006 0.00140 0.00106 26 1PZ -0.09433 -0.00214 0.00160 0.00860 -0.00026 27 12 C 1S -0.01256 -0.00498 0.00421 0.00346 0.00903 28 1PX 0.01817 0.00256 -0.02530 -0.00329 0.00541 29 1PY 0.01457 -0.00106 -0.00144 -0.00007 0.01367 30 1PZ -0.00979 -0.00024 0.00860 0.00160 -0.00214 31 13 H 1S -0.01255 -0.00197 0.00247 0.00015 0.00681 32 14 H 1S -0.01080 -0.00232 0.00308 0.00670 0.00619 33 15 H 1S -0.01843 0.00619 0.00670 0.00308 -0.00233 34 16 H 1S -0.02080 0.00680 0.00014 0.00247 -0.00197 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.04884 0.85080 23 11 C 1S 0.00532 -0.00851 1.11902 24 1PX -0.02227 0.05385 0.01109 1.02283 25 1PY -0.00137 -0.00730 0.05838 0.00967 1.02277 26 1PZ 0.01238 -0.01925 -0.00610 0.03903 -0.00811 27 12 C 1S -0.00851 0.00531 0.30557 -0.07356 -0.49437 28 1PX 0.05383 -0.02225 -0.07433 0.66173 -0.05076 29 1PY 0.00738 0.00133 0.49428 0.05277 -0.64642 30 1PZ -0.01924 0.01236 0.03015 -0.22475 0.02010 31 13 H 1S 0.00611 0.00584 0.55474 0.38348 0.39906 32 14 H 1S 0.00105 0.00253 0.55445 -0.14476 0.39625 33 15 H 1S 0.00253 0.00104 -0.00745 0.01683 0.01204 34 16 H 1S 0.00585 0.00610 -0.00971 0.01900 0.01502 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.03039 1.11901 28 1PX -0.22473 0.01117 1.02287 29 1PY -0.02007 -0.05837 -0.00965 1.02274 30 1PZ 0.19352 -0.00606 0.03899 0.00820 1.11573 31 13 H 1S 0.59508 -0.00971 0.01902 -0.01500 -0.01895 32 14 H 1S -0.69518 -0.00744 0.01684 -0.01202 0.00266 33 15 H 1S 0.00264 0.55445 -0.14401 -0.39679 -0.69502 34 16 H 1S -0.01897 0.55474 0.38411 -0.39815 0.59530 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S -0.01060 0.85614 33 15 H 1S 0.07691 -0.02616 0.85614 34 16 H 1S -0.02605 0.07692 -0.01060 0.86255 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.12398 2 1PX 0.00000 0.98516 3 1PY 0.00000 0.00000 1.08812 4 1PZ 0.00000 0.00000 0.00000 1.07116 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.10056 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.00953 7 1PY 0.00000 0.99312 8 1PZ 0.00000 0.00000 1.05071 9 3 C 1S 0.00000 0.00000 0.00000 1.10056 10 1PX 0.00000 0.00000 0.00000 0.00000 1.00959 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99304 12 1PZ 0.00000 1.05068 13 4 C 1S 0.00000 0.00000 1.12398 14 1PX 0.00000 0.00000 0.00000 0.98522 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08814 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 8 H 1S 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07116 17 5 H 1S 0.00000 0.86534 18 6 H 1S 0.00000 0.00000 0.86249 19 7 H 1S 0.00000 0.00000 0.00000 0.86250 20 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.86534 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 9 H 1S 0.85079 22 10 H 1S 0.00000 0.85080 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 1.11571 27 12 C 1S 0.00000 1.11901 28 1PX 0.00000 0.00000 1.02287 29 1PY 0.00000 0.00000 0.00000 1.02274 30 1PZ 0.00000 0.00000 0.00000 0.00000 1.11573 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 31 13 H 1S 0.86255 32 14 H 1S 0.00000 0.85614 33 15 H 1S 0.00000 0.00000 0.85614 34 16 H 1S 0.00000 0.00000 0.00000 0.86255 Gross orbital populations: 1 1 1 C 1S 1.12398 2 1PX 0.98516 3 1PY 1.08812 4 1PZ 1.07116 5 2 C 1S 1.10056 6 1PX 1.00953 7 1PY 0.99312 8 1PZ 1.05071 9 3 C 1S 1.10056 10 1PX 1.00959 11 1PY 0.99304 12 1PZ 1.05068 13 4 C 1S 1.12398 14 1PX 0.98522 15 1PY 1.08814 16 1PZ 1.07116 17 5 H 1S 0.86534 18 6 H 1S 0.86249 19 7 H 1S 0.86250 20 8 H 1S 0.86534 21 9 H 1S 0.85079 22 10 H 1S 0.85080 23 11 C 1S 1.11902 24 1PX 1.02283 25 1PY 1.02277 26 1PZ 1.11571 27 12 C 1S 1.11901 28 1PX 1.02287 29 1PY 1.02274 30 1PZ 1.11573 31 13 H 1S 0.86255 32 14 H 1S 0.85614 33 15 H 1S 0.85614 34 16 H 1S 0.86255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.268427 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.153928 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.153871 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.268482 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.865340 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862494 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.862498 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.865335 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.850786 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.850796 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.280318 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.280354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 13 H 0.862546 0.000000 0.000000 0.000000 14 H 0.000000 0.856138 0.000000 0.000000 15 H 0.000000 0.000000 0.856135 0.000000 16 H 0.000000 0.000000 0.000000 0.862550 Mulliken charges: 1 1 C -0.268427 2 C -0.153928 3 C -0.153871 4 C -0.268482 5 H 0.134660 6 H 0.137506 7 H 0.137502 8 H 0.134665 9 H 0.149214 10 H 0.149204 11 C -0.280318 12 C -0.280354 13 H 0.137454 14 H 0.143862 15 H 0.143865 16 H 0.137450 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015436 2 C -0.016423 3 C -0.016368 4 C 0.015396 11 C 0.000997 12 C 0.000961 APT charges: 1 1 C -0.219705 2 C -0.194446 3 C -0.194283 4 C -0.219827 5 H 0.154936 6 H 0.154277 7 H 0.154278 8 H 0.154945 9 H 0.122228 10 H 0.122225 11 C -0.303730 12 C -0.303812 13 H 0.150706 14 H 0.135702 15 H 0.135726 16 H 0.150705 Sum of APT charges = -0.00007 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.057456 2 C -0.040168 3 C -0.040005 4 C 0.057346 11 C -0.017322 12 C -0.017381 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5316 Y= 0.0004 Z= 0.1478 Tot= 0.5517 N-N= 1.440470805150D+02 E-N=-2.461440906662D+02 KE=-2.102705488505D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.057664 -1.075210 2 O -0.952666 -0.971429 3 O -0.926214 -0.941258 4 O -0.805967 -0.818327 5 O -0.751847 -0.777569 6 O -0.656493 -0.680201 7 O -0.619265 -0.613091 8 O -0.588266 -0.586496 9 O -0.530480 -0.499584 10 O -0.512342 -0.489802 11 O -0.501747 -0.505150 12 O -0.462274 -0.453807 13 O -0.461054 -0.480597 14 O -0.440233 -0.447719 15 O -0.429252 -0.457702 16 O -0.327549 -0.360856 17 O -0.325334 -0.354729 18 V 0.017315 -0.260071 19 V 0.030666 -0.254561 20 V 0.098258 -0.218326 21 V 0.184946 -0.168039 22 V 0.193654 -0.188132 23 V 0.209693 -0.151707 24 V 0.210100 -0.237060 25 V 0.216290 -0.211605 26 V 0.218224 -0.178901 27 V 0.224916 -0.243696 28 V 0.229010 -0.244547 29 V 0.234951 -0.245866 30 V 0.238251 -0.189012 31 V 0.239726 -0.207085 32 V 0.244456 -0.201743 33 V 0.244614 -0.228606 34 V 0.249276 -0.209644 Total kinetic energy from orbitals=-2.102705488505D+01 Exact polarizability: 62.760 -0.005 67.157 6.717 0.005 33.557 Approx polarizability: 52.477 -0.007 60.151 7.645 0.005 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 --- -948.5603 -3.2027 -1.3091 -0.1449 -0.0061 2.2297 Low frequencies --- 5.0073 145.1041 200.5353 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 4.5144889 4.9016163 3.6315279 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 -- -948.5603 145.1040 200.5353 Red. masses -- 6.8313 2.0455 4.7249 Frc consts -- 3.6215 0.0254 0.1119 IR Inten -- 15.7392 0.5781 2.1964 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 6 -0.03 0.11 -0.04 -0.01 0.02 -0.05 0.12 0.08 -0.06 3 6 -0.03 -0.11 -0.04 0.01 0.02 0.05 -0.12 0.08 0.06 4 6 0.33 -0.09 -0.09 0.07 -0.05 0.05 -0.24 0.15 0.10 5 1 0.10 0.06 -0.07 -0.06 -0.04 -0.14 0.26 0.14 -0.10 6 1 -0.10 -0.05 0.13 0.00 0.08 -0.10 0.22 0.04 -0.12 7 1 -0.10 0.05 0.13 0.00 0.08 0.10 -0.22 0.04 0.12 8 1 0.10 -0.06 -0.07 0.06 -0.04 0.14 -0.26 0.14 0.10 9 1 -0.25 0.07 0.17 0.10 -0.12 0.02 -0.03 0.10 0.01 10 1 -0.25 -0.07 0.17 -0.10 -0.12 -0.02 0.03 0.10 -0.01 11 6 -0.31 0.14 0.12 -0.07 0.04 -0.16 0.02 -0.21 -0.09 12 6 -0.31 -0.14 0.12 0.07 0.04 0.16 -0.01 -0.21 0.09 13 1 0.19 -0.05 -0.08 -0.02 0.28 -0.37 -0.09 -0.09 -0.12 14 1 0.19 -0.05 -0.08 -0.20 -0.21 -0.29 -0.17 -0.30 -0.09 15 1 0.19 0.05 -0.08 0.20 -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 -- 272.3392 355.0752 406.8781 Red. masses -- 2.6565 2.7484 2.0296 Frc consts -- 0.1161 0.2042 0.1980 IR Inten -- 0.4120 0.6346 1.2542 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 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 -0.11 0.03 0.12 3 6 0.14 0.00 -0.09 -0.13 0.00 -0.04 0.11 0.03 -0.12 4 6 -0.03 -0.07 0.16 0.02 -0.22 0.01 -0.05 0.01 0.06 5 1 -0.03 0.06 0.35 0.09 0.21 0.26 -0.06 0.00 -0.09 6 1 0.33 -0.04 -0.21 -0.19 -0.11 0.10 -0.39 -0.01 0.36 7 1 0.33 0.04 -0.21 -0.19 0.11 0.10 0.39 -0.01 -0.36 8 1 -0.03 -0.06 0.35 0.09 -0.21 0.26 0.06 0.00 0.09 9 1 -0.12 -0.22 0.14 0.02 -0.47 -0.07 -0.28 -0.02 0.13 10 1 -0.13 0.22 0.14 0.02 0.47 -0.07 0.29 -0.02 -0.13 11 6 -0.10 0.00 -0.07 0.11 0.00 0.00 -0.11 -0.03 0.02 12 6 -0.10 0.00 -0.07 0.11 0.00 0.00 0.11 -0.03 -0.02 13 1 -0.03 0.01 -0.13 0.09 0.01 0.01 -0.17 0.03 0.01 14 1 -0.20 0.00 -0.06 0.09 0.01 0.01 -0.18 -0.06 0.01 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 -- 467.5117 592.4228 662.0147 Red. masses -- 3.6317 2.3565 1.0869 Frc consts -- 0.4677 0.4873 0.2807 IR Inten -- 3.5600 3.2315 5.9897 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 6 0.08 0.04 -0.07 0.12 0.13 0.13 0.00 0.00 0.02 3 6 -0.08 0.04 0.07 -0.12 0.13 -0.13 0.00 0.00 0.02 4 6 0.09 0.02 -0.08 -0.03 -0.09 -0.07 0.01 -0.01 0.01 5 1 -0.09 0.02 0.17 -0.14 -0.08 -0.30 0.02 0.01 0.02 6 1 0.25 0.07 -0.22 0.22 0.05 0.08 0.03 0.00 -0.01 7 1 -0.25 0.07 0.22 -0.22 0.04 -0.08 0.03 0.00 -0.01 8 1 0.09 0.02 -0.17 0.14 -0.08 0.30 0.02 -0.01 0.02 9 1 0.01 0.13 0.00 -0.10 -0.48 -0.17 -0.02 -0.02 0.02 10 1 -0.01 0.13 0.00 0.10 -0.48 0.17 -0.02 0.02 0.02 11 6 -0.27 -0.07 0.11 0.01 0.00 0.00 -0.02 0.00 -0.05 12 6 0.27 -0.07 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.05 13 1 -0.29 -0.06 0.14 0.00 0.00 0.01 -0.41 -0.08 0.29 14 1 -0.29 -0.05 0.11 0.04 0.01 0.00 0.47 0.08 -0.08 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 -- 712.9463 796.7938 863.1660 Red. masses -- 1.1619 1.2234 1.0314 Frc consts -- 0.3480 0.4576 0.4527 IR Inten -- 23.7822 0.0022 9.0550 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.03 0.03 0.00 0.00 0.00 2 6 0.05 -0.01 -0.03 -0.07 -0.02 0.03 -0.01 0.00 0.00 3 6 0.05 0.01 -0.03 0.07 -0.02 -0.03 -0.01 0.00 0.00 4 6 0.00 0.04 -0.02 0.02 0.03 -0.03 0.00 0.00 0.00 5 1 -0.32 -0.10 0.31 0.40 0.11 -0.33 0.00 0.00 0.00 6 1 -0.28 -0.02 0.24 0.05 -0.01 -0.06 0.03 0.00 -0.03 7 1 -0.28 0.02 0.24 -0.05 -0.01 0.06 0.03 0.00 -0.03 8 1 -0.32 0.10 0.31 -0.40 0.11 0.33 0.00 0.00 0.00 9 1 0.29 -0.16 -0.18 0.36 -0.14 -0.20 0.02 0.01 -0.01 10 1 0.29 0.16 -0.18 -0.36 -0.14 0.20 0.02 -0.01 -0.01 11 6 -0.03 0.00 0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.03 12 6 -0.03 0.00 0.02 0.02 -0.01 -0.01 -0.01 0.00 -0.03 13 1 -0.04 -0.01 0.04 -0.06 -0.02 0.04 0.22 -0.42 0.16 14 1 0.01 0.02 0.02 -0.03 0.02 0.03 -0.04 0.42 0.26 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 -- 898.0110 924.2157 927.0618 Red. masses -- 1.2696 1.1337 1.0662 Frc consts -- 0.6033 0.5705 0.5399 IR Inten -- 8.8765 26.7948 0.8784 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 6 -0.01 -0.04 0.04 0.04 -0.02 -0.04 0.01 0.00 0.01 3 6 -0.01 0.04 0.04 0.04 0.02 -0.04 -0.01 0.00 -0.01 4 6 0.03 0.01 -0.05 -0.01 0.04 0.01 0.00 0.00 0.00 5 1 0.32 0.02 0.06 0.45 0.03 -0.03 0.01 0.00 0.02 6 1 0.20 0.06 -0.19 -0.34 -0.02 0.27 0.00 -0.02 0.03 7 1 0.20 -0.06 -0.19 -0.34 0.02 0.27 0.00 -0.02 -0.03 8 1 0.32 -0.02 0.06 0.45 -0.03 -0.03 -0.01 0.00 -0.02 9 1 0.27 -0.26 -0.21 -0.27 -0.11 0.05 0.04 0.01 -0.02 10 1 0.27 0.26 -0.21 -0.27 0.11 0.05 -0.04 0.01 0.02 11 6 -0.05 -0.04 0.03 0.00 -0.01 -0.01 0.01 0.00 0.05 12 6 -0.05 0.04 0.03 0.00 0.01 -0.01 -0.01 0.00 -0.05 13 1 -0.21 0.03 0.10 -0.07 -0.02 0.05 0.45 -0.02 -0.25 14 1 -0.24 -0.01 0.07 -0.09 0.02 0.03 -0.46 0.02 0.13 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 -- 954.6886 973.5433 1035.6150 Red. masses -- 1.3242 1.4214 1.1318 Frc consts -- 0.7111 0.7937 0.7152 IR Inten -- 5.4546 2.0750 0.7627 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.10 -0.03 -0.02 -0.02 0.02 0.03 -0.03 -0.02 2 6 -0.04 -0.02 0.03 0.10 0.02 -0.08 -0.01 0.02 0.02 3 6 -0.04 0.02 0.03 -0.10 0.02 0.08 0.01 0.02 -0.02 4 6 0.01 0.10 -0.03 0.02 -0.02 -0.02 -0.03 -0.03 0.02 5 1 0.04 -0.11 0.42 0.17 0.01 -0.05 -0.19 -0.08 0.27 6 1 0.10 0.11 -0.17 -0.48 -0.03 0.42 -0.03 0.07 0.00 7 1 0.10 -0.11 -0.17 0.48 -0.03 -0.42 0.03 0.07 0.00 8 1 0.04 0.11 0.42 -0.17 0.01 0.05 0.19 -0.08 -0.27 9 1 -0.31 -0.23 -0.01 0.20 0.00 -0.07 0.39 -0.02 -0.12 10 1 -0.31 0.23 -0.01 -0.20 0.00 0.07 -0.39 -0.02 0.12 11 6 0.02 0.03 -0.01 -0.01 0.00 0.00 0.04 0.00 -0.02 12 6 0.02 -0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 0.02 13 1 0.21 -0.02 -0.10 0.00 -0.02 0.01 -0.28 0.05 0.16 14 1 0.21 -0.02 -0.07 0.04 0.01 0.00 -0.29 0.10 0.10 15 1 0.21 0.02 -0.07 -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 -- 1047.8385 1092.3031 1092.6805 Red. masses -- 1.4826 1.2133 1.3315 Frc consts -- 0.9591 0.8529 0.9366 IR Inten -- 10.1522 111.5050 2.0066 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 6 0.01 0.06 0.07 0.00 0.02 0.02 0.01 0.02 0.00 3 6 -0.01 0.06 -0.07 0.00 -0.02 0.02 -0.01 0.02 0.00 4 6 -0.01 -0.10 0.04 0.06 -0.02 -0.05 0.06 -0.03 -0.04 5 1 0.39 -0.05 0.28 -0.25 -0.04 0.15 0.32 0.03 -0.10 6 1 0.04 0.20 -0.06 0.00 0.06 0.00 0.00 0.08 -0.04 7 1 -0.04 0.20 0.06 0.00 -0.06 0.00 0.00 0.08 0.04 8 1 -0.39 -0.05 -0.28 -0.26 0.04 0.15 -0.32 0.03 0.09 9 1 0.15 0.31 0.10 -0.33 0.05 0.11 -0.32 0.14 0.15 10 1 -0.15 0.31 -0.10 -0.33 -0.05 0.11 0.33 0.14 -0.15 11 6 -0.03 0.00 0.01 0.05 -0.01 -0.02 0.09 -0.01 -0.02 12 6 0.03 0.00 -0.01 0.04 0.01 -0.02 -0.09 -0.01 0.02 13 1 0.13 -0.02 -0.08 -0.31 0.07 0.16 -0.26 0.09 0.13 14 1 0.20 -0.04 -0.05 -0.37 0.08 0.11 -0.34 0.01 0.07 15 1 -0.20 -0.04 0.05 -0.36 -0.08 0.11 0.35 0.01 -0.07 16 1 -0.13 -0.02 0.08 -0.30 -0.07 0.16 0.27 0.09 -0.13 22 23 24 A A A Frequencies -- 1132.4270 1176.4508 1247.8480 Red. masses -- 1.4926 1.2991 1.1550 Frc consts -- 1.1278 1.0593 1.0597 IR Inten -- 0.3242 3.2345 0.8775 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 0.04 -0.02 0.05 0.00 0.05 2 6 0.00 0.00 0.00 0.06 0.07 0.04 -0.01 -0.03 -0.02 3 6 0.00 0.00 0.00 0.06 -0.07 0.04 0.01 -0.03 0.02 4 6 -0.01 0.00 0.00 -0.03 -0.04 -0.02 -0.05 0.00 -0.05 5 1 -0.03 0.00 0.02 -0.04 0.06 -0.14 0.03 -0.01 0.08 6 1 -0.01 -0.01 0.01 -0.20 0.60 -0.13 -0.26 0.55 -0.21 7 1 0.01 -0.01 -0.01 -0.20 -0.60 -0.13 0.26 0.55 0.21 8 1 0.03 0.00 -0.02 -0.04 -0.06 -0.14 -0.03 -0.01 -0.08 9 1 0.07 -0.04 -0.04 -0.04 -0.17 -0.05 -0.12 -0.20 -0.10 10 1 -0.07 -0.04 0.04 -0.04 0.17 -0.05 0.12 -0.20 0.10 11 6 0.05 0.00 0.14 -0.01 0.00 0.00 -0.01 0.00 0.00 12 6 -0.05 0.00 -0.14 -0.01 0.00 0.00 0.01 0.00 0.00 13 1 -0.14 0.46 -0.12 0.05 -0.01 -0.03 0.04 0.00 -0.03 14 1 0.03 -0.44 -0.17 0.04 0.00 -0.01 0.01 0.01 0.01 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 -- 1298.0773 1306.1316 1324.1647 Red. masses -- 1.1635 1.0428 1.1123 Frc consts -- 1.1551 1.0481 1.1491 IR Inten -- 4.1911 0.3229 23.8748 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 6 -0.04 -0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 3 6 -0.04 0.04 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.02 -0.01 0.03 0.00 0.01 0.01 0.00 0.00 0.00 5 1 0.16 -0.01 0.30 0.04 0.00 -0.02 0.01 0.00 0.02 6 1 -0.18 0.30 -0.16 0.00 0.01 -0.01 0.00 0.01 0.00 7 1 -0.18 -0.30 -0.16 0.00 -0.01 -0.01 0.00 0.01 0.00 8 1 0.16 0.01 0.30 0.04 0.00 -0.02 -0.01 0.00 -0.02 9 1 0.19 0.42 0.12 0.04 -0.02 -0.01 0.01 -0.02 -0.01 10 1 0.19 -0.42 0.12 0.04 0.02 -0.01 -0.01 -0.02 0.01 11 6 0.01 0.00 0.00 0.00 0.04 0.00 0.01 0.07 0.00 12 6 0.01 0.00 0.00 0.00 -0.04 0.00 -0.01 0.07 0.00 13 1 -0.03 0.00 0.02 -0.08 0.43 -0.23 0.07 -0.39 0.29 14 1 -0.02 -0.01 0.00 0.11 0.44 0.22 -0.15 -0.41 -0.26 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 -- 1328.2325 1388.7042 1443.9627 Red. masses -- 1.1035 2.1699 3.9007 Frc consts -- 1.1470 2.4655 4.7918 IR Inten -- 9.6774 15.5368 1.3771 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 6 0.02 -0.03 0.03 0.07 0.12 0.07 -0.05 0.21 -0.04 3 6 -0.02 -0.03 -0.03 0.07 -0.12 0.06 -0.05 -0.21 -0.04 4 6 -0.03 -0.02 -0.03 -0.10 -0.07 -0.12 -0.03 0.08 0.06 5 1 -0.26 -0.01 -0.42 0.25 0.06 0.41 0.24 -0.02 0.05 6 1 -0.06 0.17 -0.05 0.15 -0.18 0.18 0.09 -0.03 -0.01 7 1 0.06 0.17 0.05 0.15 0.18 0.18 0.09 0.03 -0.01 8 1 0.26 0.00 0.42 0.25 -0.06 0.41 0.24 0.02 0.05 9 1 0.15 0.44 0.09 0.01 0.32 0.01 0.25 -0.08 -0.09 10 1 -0.15 0.44 -0.09 0.01 -0.32 0.01 0.25 0.08 -0.09 11 6 0.00 0.00 0.00 -0.02 -0.04 0.01 0.07 0.26 -0.03 12 6 0.00 0.00 0.00 -0.02 0.04 0.01 0.07 -0.26 -0.03 13 1 0.00 0.00 0.01 0.05 0.02 -0.08 -0.14 -0.04 0.31 14 1 0.00 -0.02 -0.01 0.08 0.03 0.02 -0.30 -0.06 -0.12 15 1 0.00 -0.02 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 -- 1605.8642 1609.6731 2704.6843 Red. masses -- 8.9515 7.0476 1.0872 Frc consts -- 13.6008 10.7589 4.6859 IR Inten -- 1.6019 0.1673 0.7440 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 6 0.14 -0.35 0.12 -0.25 0.21 -0.23 0.00 0.00 0.00 3 6 0.14 0.35 0.12 0.25 0.21 0.23 0.00 0.00 0.00 4 6 -0.12 -0.15 -0.13 -0.20 -0.18 -0.20 0.00 -0.01 0.01 5 1 -0.05 0.09 -0.04 -0.02 -0.16 -0.09 -0.01 0.08 0.00 6 1 -0.01 -0.03 0.07 0.08 -0.37 0.00 -0.02 -0.02 -0.03 7 1 -0.01 0.03 0.07 -0.08 -0.37 0.00 0.02 -0.02 0.03 8 1 -0.05 -0.09 -0.05 0.02 -0.16 0.09 0.01 0.08 0.00 9 1 -0.11 0.13 -0.01 -0.09 0.16 -0.09 -0.05 0.05 -0.14 10 1 -0.11 -0.14 -0.01 0.09 0.16 0.09 0.05 0.05 0.14 11 6 -0.01 0.39 0.00 -0.01 0.01 0.01 -0.02 0.00 -0.05 12 6 -0.01 -0.39 0.01 0.01 0.01 -0.01 0.02 0.00 0.05 13 1 0.11 0.00 0.18 0.06 -0.03 -0.02 0.24 0.27 0.33 14 1 -0.08 0.00 -0.19 0.00 -0.02 -0.02 0.06 -0.26 0.39 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 -- 2708.7061 2711.7481 2735.8097 Red. masses -- 1.0893 1.0887 1.1068 Frc consts -- 4.7091 4.7169 4.8809 IR Inten -- 26.4387 10.0210 86.9657 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 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 4 6 0.01 -0.04 0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 5 1 0.05 -0.36 -0.01 0.05 -0.37 -0.01 0.01 -0.06 0.00 6 1 0.09 0.08 0.11 0.11 0.10 0.14 0.02 0.02 0.02 7 1 0.09 -0.08 0.11 -0.11 0.10 -0.14 0.02 -0.02 0.02 8 1 0.05 0.36 -0.01 -0.05 -0.37 0.01 0.01 0.06 0.00 9 1 -0.18 0.16 -0.53 0.17 -0.16 0.49 -0.01 0.01 -0.03 10 1 -0.18 -0.16 -0.53 -0.16 -0.16 -0.49 -0.01 -0.01 -0.03 11 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 0.00 0.06 12 6 0.00 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.06 13 1 0.03 0.03 0.04 0.06 0.07 0.09 -0.24 -0.29 -0.34 14 1 0.00 -0.02 0.02 0.02 -0.07 0.10 -0.06 0.27 -0.39 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 -- 2752.0802 2758.4293 2762.5912 Red. masses -- 1.0730 1.0529 1.0516 Frc consts -- 4.7882 4.7202 4.7288 IR Inten -- 65.8955 90.7296 28.1198 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 6 -0.03 -0.03 -0.03 0.01 0.01 0.02 0.00 0.00 0.00 3 6 0.03 -0.03 0.03 0.01 -0.01 0.02 0.00 0.00 0.00 4 6 0.00 -0.02 0.01 0.00 -0.02 0.00 -0.01 -0.03 -0.02 5 1 -0.02 0.16 0.01 0.04 -0.28 -0.03 -0.06 0.50 0.05 6 1 0.37 0.32 0.47 -0.16 -0.14 -0.20 -0.02 -0.01 -0.02 7 1 -0.37 0.32 -0.47 -0.16 0.14 -0.20 0.02 -0.01 0.02 8 1 0.02 0.16 -0.01 0.04 0.28 -0.03 0.06 0.50 -0.05 9 1 -0.04 0.03 -0.11 0.02 -0.04 0.07 0.10 -0.13 0.32 10 1 0.04 0.03 0.11 0.02 0.04 0.07 -0.10 -0.13 -0.32 11 6 0.00 0.00 0.00 0.01 0.03 -0.01 0.01 0.02 0.00 12 6 0.00 0.00 0.00 0.01 -0.03 -0.01 -0.01 0.02 0.00 13 1 0.01 0.01 0.02 -0.19 -0.20 -0.28 -0.11 -0.12 -0.16 14 1 -0.01 0.02 -0.04 0.07 -0.21 0.36 0.04 -0.13 0.21 15 1 0.01 0.02 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 -- 2763.7507 2771.6700 2774.1304 Red. masses -- 1.0706 1.0499 1.0525 Frc consts -- 4.8181 4.7522 4.7721 IR Inten -- 118.1155 24.7779 140.9726 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 6 -0.03 -0.02 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 -0.03 0.02 -0.04 0.00 0.01 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.01 -0.01 5 1 0.01 -0.10 -0.01 -0.06 0.51 0.05 -0.03 0.26 0.03 6 1 0.34 0.29 0.42 0.04 0.03 0.04 -0.04 -0.03 -0.05 7 1 0.34 -0.29 0.42 0.04 -0.03 0.04 0.04 -0.03 0.05 8 1 0.01 0.10 -0.01 -0.06 -0.51 0.05 0.03 0.26 -0.03 9 1 0.07 -0.07 0.20 -0.09 0.12 -0.29 0.06 -0.07 0.19 10 1 0.07 0.07 0.20 -0.09 -0.12 -0.29 -0.06 -0.07 -0.19 11 6 0.00 0.01 -0.01 0.01 0.02 0.00 -0.01 -0.04 0.00 12 6 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 -0.04 0.00 13 1 -0.07 -0.07 -0.11 -0.12 -0.13 -0.18 0.21 0.22 0.31 14 1 0.03 -0.10 0.17 0.04 -0.12 0.20 -0.07 0.22 -0.37 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 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 410.24395 466.80764 734.94413 X 0.99964 -0.00033 0.02686 Y 0.00032 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): 4.39919 3.86613 2.45562 1 imaginary frequencies ignored. Zero-point vibrational energy 339296.1 (Joules/Mol) 81.09372 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 208.77 288.53 391.83 510.87 585.41 (Kelvin) 672.64 852.36 952.49 1025.77 1146.41 1241.90 1292.04 1329.74 1333.83 1373.58 1400.71 1490.02 1507.60 1571.58 1572.12 1629.31 1692.65 1795.37 1867.64 1879.23 1905.18 1911.03 1998.03 2077.54 2310.48 2315.96 3891.43 3897.22 3901.60 3936.22 3959.62 3968.76 3974.75 3976.42 3987.81 3991.35 Zero-point correction= 0.129231 (Hartree/Particle) Thermal correction to Energy= 0.135649 Thermal correction to Enthalpy= 0.136593 Thermal correction to Gibbs Free Energy= 0.099767 Sum of electronic and zero-point Energies= 0.242091 Sum of electronic and thermal Energies= 0.248509 Sum of electronic and thermal Enthalpies= 0.249453 Sum of electronic and thermal Free Energies= 0.212627 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 85.121 24.776 77.508 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.445 Vibrational 83.344 18.815 11.933 Vibration 1 0.616 1.908 2.735 Vibration 2 0.638 1.839 2.128 Vibration 3 0.675 1.724 1.581 Vibration 4 0.731 1.565 1.144 Vibration 5 0.772 1.455 0.938 Vibration 6 0.825 1.322 0.745 Vibration 7 0.950 1.048 0.463 Q Log10(Q) Ln(Q) Total Bot 0.128986D-45 -45.889456 -105.664377 Total V=0 0.356928D+14 13.552580 31.205970 Vib (Bot) 0.328612D-58 -58.483317 -134.662814 Vib (Bot) 1 0.139935D+01 0.145926 0.336007 Vib (Bot) 2 0.994112D+00 -0.002565 -0.005906 Vib (Bot) 3 0.708786D+00 -0.149485 -0.344201 Vib (Bot) 4 0.517887D+00 -0.285765 -0.657998 Vib (Bot) 5 0.435842D+00 -0.360671 -0.830476 Vib (Bot) 6 0.361547D+00 -0.441835 -1.017364 Vib (Bot) 7 0.254012D+00 -0.595147 -1.370376 Vib (V=0) 0.909326D+01 0.958720 2.207533 Vib (V=0) 1 0.198599D+01 0.297978 0.686119 Vib (V=0) 2 0.161277D+01 0.207573 0.477954 Vib (V=0) 3 0.136740D+01 0.135895 0.312909 Vib (V=0) 4 0.121987D+01 0.086312 0.198741 Vib (V=0) 5 0.116329D+01 0.065689 0.151255 Vib (V=0) 6 0.111702D+01 0.048062 0.110666 Vib (V=0) 7 0.106082D+01 0.025643 0.059045 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134296D+06 5.128064 11.807803 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000025489 -0.000010498 0.000011227 2 6 0.000019026 0.000034973 -0.000014398 3 6 0.000020478 -0.000029397 -0.000012803 4 6 -0.000023817 0.000010327 0.000006322 5 1 -0.000000836 -0.000000565 0.000000412 6 1 -0.000003231 0.000001735 -0.000003215 7 1 -0.000000529 -0.000001217 -0.000000920 8 1 0.000000801 0.000002027 0.000005137 9 1 -0.000015328 -0.000002892 -0.000011898 10 1 -0.000004251 0.000000674 -0.000002717 11 6 0.000004956 0.000031225 0.000005967 12 6 0.000000751 -0.000038140 0.000007710 13 1 0.000011656 0.000002318 0.000006273 14 1 0.000006654 -0.000001929 -0.000000548 15 1 0.000007594 0.000000161 0.000000934 16 1 0.000001565 0.000001199 0.000002515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038140 RMS 0.000013036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030590 RMS 0.000005846 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09127 0.00164 0.00616 0.00753 0.01017 Eigenvalues --- 0.01230 0.01522 0.01628 0.01867 0.02016 Eigenvalues --- 0.02120 0.02502 0.02569 0.02868 0.03190 Eigenvalues --- 0.03912 0.04279 0.04494 0.04597 0.05590 Eigenvalues --- 0.06031 0.06100 0.06876 0.08286 0.09889 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 0.54359 Eigenvalues --- 0.55800 0.63930 Eigenvectors required to have negative eigenvalues: R4 R11 D3 D4 D18 1 -0.56913 -0.51740 0.21228 0.19266 -0.17148 A17 R5 R15 D21 R1 1 -0.16756 -0.15589 0.15365 -0.15360 0.13786 Angle between quadratic step and forces= 74.15 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00020668 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60742 -0.00003 0.00000 -0.00004 -0.00004 2.60738 R2 2.04453 0.00000 0.00000 0.00000 0.00000 2.04454 R3 2.05140 0.00000 0.00000 0.00000 0.00000 2.05141 R4 3.99621 0.00001 0.00000 0.00005 0.00005 3.99626 R5 2.66658 0.00002 0.00000 0.00002 0.00002 2.66661 R6 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R7 2.60739 -0.00003 0.00000 -0.00001 -0.00001 2.60738 R8 2.05918 0.00000 0.00000 0.00000 0.00000 2.05918 R9 2.04453 0.00000 0.00000 0.00001 0.00001 2.04454 R10 2.05139 0.00000 0.00000 0.00001 0.00001 2.05141 R11 3.99636 0.00001 0.00000 -0.00009 -0.00009 3.99626 R12 4.40774 0.00001 0.00000 0.00064 0.00064 4.40839 R13 4.29893 0.00001 0.00000 0.00094 0.00094 4.29987 R14 4.40819 0.00001 0.00000 0.00020 0.00020 4.40839 R15 2.61117 -0.00003 0.00000 -0.00003 -0.00003 2.61114 R16 2.04618 0.00000 0.00000 0.00001 0.00001 2.04619 R17 2.04719 0.00000 0.00000 0.00000 0.00000 2.04720 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 2.11113 0.00000 0.00000 -0.00001 -0.00001 2.11113 A2 2.12520 0.00000 0.00000 0.00001 0.00001 2.12521 A3 1.74409 0.00000 0.00000 -0.00008 -0.00008 1.74401 A4 1.97863 0.00000 0.00000 -0.00001 -0.00001 1.97862 A5 1.78130 0.00000 0.00000 0.00004 0.00004 1.78134 A6 2.10686 0.00000 0.00000 -0.00002 -0.00002 2.10684 A7 2.09684 0.00000 0.00000 0.00001 0.00001 2.09686 A8 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 A9 2.10683 0.00000 0.00000 0.00002 0.00002 2.10684 A10 2.06546 0.00000 0.00000 -0.00001 -0.00001 2.06545 A11 2.09686 0.00000 0.00000 0.00000 0.00000 2.09686 A12 2.11117 0.00000 0.00000 -0.00005 -0.00005 2.11113 A13 2.12525 0.00000 0.00000 -0.00004 -0.00004 2.12521 A14 1.74401 0.00000 0.00000 0.00000 0.00000 1.74401 A15 1.97860 0.00000 0.00000 0.00001 0.00001 1.97862 A16 1.78152 0.00000 0.00000 -0.00017 -0.00017 1.78134 A17 1.42017 0.00000 0.00000 -0.00022 -0.00022 1.41994 A18 1.91791 0.00000 0.00000 -0.00001 -0.00001 1.91790 A19 1.56374 0.00000 0.00000 0.00027 0.00027 1.56401 A20 1.57207 0.00000 0.00000 0.00001 0.00001 1.57209 A21 1.72098 0.00000 0.00000 0.00015 0.00015 1.72113 A22 2.04305 0.00000 0.00000 -0.00009 -0.00009 2.04297 A23 2.11018 0.00000 0.00000 -0.00005 -0.00005 2.11013 A24 2.10572 0.00000 0.00000 0.00002 0.00002 2.10574 A25 1.99333 0.00000 0.00000 -0.00008 -0.00008 1.99325 A26 1.91788 0.00000 0.00000 0.00002 0.00002 1.91790 A27 1.57192 0.00000 0.00000 0.00016 0.00016 1.57209 A28 1.56408 0.00000 0.00000 -0.00008 -0.00008 1.56401 A29 1.72124 0.00000 0.00000 -0.00011 -0.00011 1.72113 A30 2.04280 0.00000 0.00000 0.00017 0.00017 2.04296 A31 1.28230 0.00000 0.00000 0.00006 0.00006 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 1.99331 0.00000 0.00000 -0.00006 -0.00006 1.99325 D1 -2.97168 0.00000 0.00000 0.00009 0.00009 -2.97159 D2 -0.01231 0.00000 0.00000 0.00012 0.00012 -0.01219 D3 0.58412 0.00000 0.00000 0.00013 0.00013 0.58425 D4 -2.73969 0.00000 0.00000 0.00016 0.00016 -2.73953 D5 -1.04077 0.00000 0.00000 0.00008 0.00008 -1.04069 D6 1.91860 0.00000 0.00000 0.00011 0.00011 1.91871 D7 0.90849 0.00000 0.00000 0.00033 0.00033 0.90882 D8 -1.23574 0.00000 0.00000 0.00025 0.00025 -1.23549 D9 3.05413 0.00000 0.00000 0.00031 0.00031 3.05445 D10 3.08754 0.00000 0.00000 0.00031 0.00031 3.08785 D11 0.94331 0.00000 0.00000 0.00023 0.00023 0.94354 D12 -1.05000 0.00000 0.00000 0.00029 0.00029 -1.04971 D13 0.00021 0.00000 0.00000 -0.00021 -0.00021 0.00000 D14 2.96282 0.00000 0.00000 -0.00021 -0.00021 2.96261 D15 -2.96237 0.00000 0.00000 -0.00025 -0.00025 -2.96261 D16 0.00024 0.00000 0.00000 -0.00024 -0.00024 0.00000 D17 2.97170 0.00000 0.00000 -0.00010 -0.00010 2.97159 D18 -0.58393 0.00000 0.00000 -0.00032 -0.00032 -0.58425 D19 1.04056 0.00000 0.00000 0.00013 0.00013 1.04069 D20 0.01230 0.00000 0.00000 -0.00011 -0.00011 0.01219 D21 2.73986 0.00000 0.00000 -0.00033 -0.00033 2.73953 D22 -1.91884 0.00000 0.00000 0.00013 0.00013 -1.91871 D23 2.14205 0.00000 0.00000 0.00009 0.00009 2.14214 D24 -1.38480 0.00000 0.00000 -0.00013 -0.00013 -1.38493 D25 -0.90911 0.00000 0.00000 0.00029 0.00029 -0.90882 D26 -3.05467 0.00000 0.00000 0.00023 0.00023 -3.05445 D27 1.23518 0.00000 0.00000 0.00031 0.00031 1.23549 D28 -3.08825 0.00000 0.00000 0.00040 0.00040 -3.08785 D29 1.04937 0.00000 0.00000 0.00034 0.00034 1.04971 D30 -0.94396 0.00000 0.00000 0.00042 0.00042 -0.94354 D31 2.15267 0.00000 0.00000 0.00037 0.00037 2.15304 D32 0.00038 0.00000 0.00000 -0.00038 -0.00038 0.00000 D33 -0.45648 0.00000 0.00000 -0.00030 -0.00030 -0.45678 D34 1.78863 0.00000 0.00000 -0.00016 -0.00016 1.78847 D35 -1.78013 0.00000 0.00000 -0.00030 -0.00030 -1.78043 D36 0.45715 0.00000 0.00000 -0.00037 -0.00037 0.45678 D37 0.00029 0.00000 0.00000 -0.00029 -0.00029 0.00000 D38 2.24540 0.00000 0.00000 -0.00015 -0.00015 2.24525 D39 -1.32336 0.00000 0.00000 -0.00029 -0.00029 -1.32365 D40 1.78050 0.00000 0.00000 -0.00007 -0.00007 1.78043 D41 1.32364 0.00000 0.00000 0.00001 0.00001 1.32365 D42 -2.71444 0.00000 0.00000 0.00015 0.00015 -2.71429 D43 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D44 -1.78807 0.00000 0.00000 -0.00040 -0.00040 -1.78847 D45 -2.24493 0.00000 0.00000 -0.00032 -0.00032 -2.24525 D46 0.00018 0.00000 0.00000 -0.00018 -0.00018 0.00000 D47 2.71461 0.00000 0.00000 -0.00032 -0.00032 2.71429 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000778 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-1.721914D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3798 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0819 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0856 -DE/DX = 0.0 ! ! R4 R(1,12) 2.1147 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4111 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0897 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3798 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0897 -DE/DX = 0.0 ! ! R9 R(4,8) 1.0819 -DE/DX = 0.0 ! ! R10 R(4,9) 1.0856 -DE/DX = 0.0 ! ! R11 R(4,11) 2.1148 -DE/DX = 0.0 ! ! R12 R(9,11) 2.3325 -DE/DX = 0.0 ! ! R13 R(9,13) 2.2749 -DE/DX = 0.0 ! ! R14 R(10,12) 2.3327 -DE/DX = 0.0 ! ! R15 R(11,12) 1.3818 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0828 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0833 -DE/DX = 0.0 ! ! R18 R(12,15) 1.0833 -DE/DX = 0.0 ! ! R19 R(12,16) 1.0828 -DE/DX = 0.0 ! ! A1 A(2,1,5) 120.9589 -DE/DX = 0.0 ! ! A2 A(2,1,10) 121.765 -DE/DX = 0.0 ! ! A3 A(2,1,12) 99.9291 -DE/DX = 0.0 ! ! A4 A(5,1,10) 113.3671 -DE/DX = 0.0 ! ! A5 A(5,1,12) 102.0611 -DE/DX = 0.0 ! ! A6 A(1,2,3) 120.7142 -DE/DX = 0.0 ! ! A7 A(1,2,6) 120.1404 -DE/DX = 0.0 ! ! A8 A(3,2,6) 118.3411 -DE/DX = 0.0 ! ! A9 A(2,3,4) 120.7123 -DE/DX = 0.0 ! ! A10 A(2,3,7) 118.3423 -DE/DX = 0.0 ! ! A11 A(4,3,7) 120.1413 -DE/DX = 0.0 ! ! A12 A(3,4,8) 120.9613 -DE/DX = 0.0 ! ! A13 A(3,4,9) 121.7679 -DE/DX = 0.0 ! ! A14 A(3,4,11) 99.9242 -DE/DX = 0.0 ! ! A15 A(8,4,9) 113.3656 -DE/DX = 0.0 ! ! A16 A(8,4,11) 102.0735 -DE/DX = 0.0 ! ! A17 A(4,9,13) 81.3696 -DE/DX = 0.0 ! ! A18 A(4,11,12) 109.8879 -DE/DX = 0.0 ! ! A19 A(4,11,13) 89.5956 -DE/DX = 0.0 ! ! A20 A(4,11,14) 90.0732 -DE/DX = 0.0 ! ! A21 A(9,11,12) 98.6048 -DE/DX = 0.0 ! ! A22 A(9,11,14) 117.0583 -DE/DX = 0.0 ! ! A23 A(12,11,13) 120.9043 -DE/DX = 0.0 ! ! A24 A(12,11,14) 120.6489 -DE/DX = 0.0 ! ! A25 A(13,11,14) 114.2094 -DE/DX = 0.0 ! ! A26 A(1,12,11) 109.8866 -DE/DX = 0.0 ! ! A27 A(1,12,15) 90.0645 -DE/DX = 0.0 ! ! A28 A(1,12,16) 89.6154 -DE/DX = 0.0 ! ! A29 A(10,12,11) 98.6196 -DE/DX = 0.0 ! ! A30 A(10,12,15) 117.0436 -DE/DX = 0.0 ! ! A31 A(10,12,16) 73.4702 -DE/DX = 0.0 ! ! A32 A(11,12,15) 120.6495 -DE/DX = 0.0 ! ! A33 A(11,12,16) 120.9009 -DE/DX = 0.0 ! ! A34 A(15,12,16) 114.2083 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -170.2649 -DE/DX = 0.0 ! ! D2 D(5,1,2,6) -0.7054 -DE/DX = 0.0 ! ! D3 D(10,1,2,3) 33.4679 -DE/DX = 0.0 ! ! D4 D(10,1,2,6) -156.9726 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -59.6316 -DE/DX = 0.0 ! ! D6 D(12,1,2,6) 109.9279 -DE/DX = 0.0 ! ! D7 D(2,1,12,11) 52.0525 -DE/DX = 0.0 ! ! D8 D(2,1,12,15) -70.8027 -DE/DX = 0.0 ! ! D9 D(2,1,12,16) 174.9888 -DE/DX = 0.0 ! ! D10 D(5,1,12,11) 176.9031 -DE/DX = 0.0 ! ! D11 D(5,1,12,15) 54.0478 -DE/DX = 0.0 ! ! D12 D(5,1,12,16) -60.1606 -DE/DX = 0.0 ! ! D13 D(1,2,3,4) 0.0123 -DE/DX = 0.0 ! ! D14 D(1,2,3,7) 169.7572 -DE/DX = 0.0 ! ! D15 D(6,2,3,4) -169.7312 -DE/DX = 0.0 ! ! D16 D(6,2,3,7) 0.0138 -DE/DX = 0.0 ! ! D17 D(2,3,4,8) 170.2656 -DE/DX = 0.0 ! ! D18 D(2,3,4,9) -33.4565 -DE/DX = 0.0 ! ! D19 D(2,3,4,11) 59.6196 -DE/DX = 0.0 ! ! D20 D(7,3,4,8) 0.7046 -DE/DX = 0.0 ! ! D21 D(7,3,4,9) 156.9824 -DE/DX = 0.0 ! ! D22 D(7,3,4,11) -109.9415 -DE/DX = 0.0 ! ! D23 D(3,4,9,13) 122.7304 -DE/DX = 0.0 ! ! D24 D(8,4,9,13) -79.3432 -DE/DX = 0.0 ! ! D25 D(3,4,11,12) -52.0881 -DE/DX = 0.0 ! ! D26 D(3,4,11,13) -175.0199 -DE/DX = 0.0 ! ! D27 D(3,4,11,14) 70.7706 -DE/DX = 0.0 ! ! D28 D(8,4,11,12) -176.9438 -DE/DX = 0.0 ! ! D29 D(8,4,11,13) 60.1244 -DE/DX = 0.0 ! ! D30 D(8,4,11,14) -54.0851 -DE/DX = 0.0 ! ! D31 D(4,9,11,13) 123.339 -DE/DX = 0.0 ! ! D32 D(4,11,12,1) 0.0219 -DE/DX = 0.0 ! ! D33 D(4,11,12,10) -26.1545 -DE/DX = 0.0 ! ! D34 D(4,11,12,15) 102.4808 -DE/DX = 0.0 ! ! D35 D(4,11,12,16) -101.9938 -DE/DX = 0.0 ! ! D36 D(9,11,12,1) 26.1929 -DE/DX = 0.0 ! ! D37 D(9,11,12,10) 0.0165 -DE/DX = 0.0 ! ! D38 D(9,11,12,15) 128.6518 -DE/DX = 0.0 ! ! D39 D(9,11,12,16) -75.8228 -DE/DX = 0.0 ! ! D40 D(13,11,12,1) 102.0152 -DE/DX = 0.0 ! ! D41 D(13,11,12,10) 75.8388 -DE/DX = 0.0 ! ! D42 D(13,11,12,15) -155.526 -DE/DX = 0.0 ! ! D43 D(13,11,12,16) -0.0005 -DE/DX = 0.0 ! ! D44 D(14,11,12,1) -102.4487 -DE/DX = 0.0 ! ! D45 D(14,11,12,10) -128.625 -DE/DX = 0.0 ! ! D46 D(14,11,12,15) 0.0102 -DE/DX = 0.0 ! ! D47 D(14,11,12,16) 155.5356 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C6H10|WTC14|24-Nov-2016|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Title Card Required||0,1|C,-0.3927470955,1.4089117345,-0.505331355|C,-1.262 6991748,0.7009057406,0.2982346197|C,-1.2577264898,-0.7101809435,0.2978 790892|C,-0.3826258234,-1.4115859157,-0.5058641505|H,-0.2818053311,2.4 797069427,-0.3974337525|H,-1.8429012962,1.2159581388,1.0633917236|H,-1 .8344594835,-1.2297166302,1.0626268685|H,-0.2641154948,-2.4816256497,- 0.3985472946|H,-0.0778610884,-1.0401550046,-1.4793003977|H,-0.08574503 28,1.040197422,-1.479103654|C,1.4584916105,-0.6856677475,0.239539007|C ,1.4536474829,0.6960959171,0.2394447379|H,1.9800783991,-1.2400235543,- 0.5305753837|H,1.3058884705,-1.2383973315,1.1586699895|H,1.2973368761, 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JOSH BILLINGS Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 24 14:11:45 2016.