Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4972. 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 12-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_G S_PM6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfpr int ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=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=1,75=-5/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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; 1/14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.66256 -0.05713 0.62122 C 1.04703 1.14209 -0.11953 C -1.70126 -0.5375 0.32547 C 0.25726 1.99341 0.82676 C -1.91003 0.76381 0.56066 C -1.02707 1.77816 1.13984 H 2.45573 0.29976 1.3069 H -2.52461 -1.10763 -0.12764 H -2.89222 1.18285 0.29865 H 2.16536 -0.71652 -0.11141 H 1.84628 1.73438 -0.60459 H 0.81444 2.80878 1.28785 H -1.52917 2.42818 1.86373 C 0.62949 -0.8583 1.42604 H 0.21314 -0.22988 2.23881 H 1.14584 -1.697 1.93306 C -0.51347 -1.41691 0.57111 H -0.11264 -1.73385 -0.41775 H -0.87978 -2.35259 1.05048 Li -0.63356 0.79487 -2.30084 Add virtual bond connecting atoms Li20 and C2 Dist= 5.24D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5381 estimate D2E/DX2 ! ! R2 R(1,7) 1.1075 estimate D2E/DX2 ! ! R3 R(1,10) 1.1065 estimate D2E/DX2 ! ! R4 R(1,14) 1.5352 estimate D2E/DX2 ! ! R5 R(2,4) 1.498 estimate D2E/DX2 ! ! R6 R(2,11) 1.1068 estimate D2E/DX2 ! ! R7 R(2,20) 2.7754 estimate D2E/DX2 ! ! R8 R(3,5) 1.3388 estimate D2E/DX2 ! ! R9 R(3,8) 1.0992 estimate D2E/DX2 ! ! R10 R(3,17) 1.4982 estimate D2E/DX2 ! ! R11 R(4,6) 1.3393 estimate D2E/DX2 ! ! R12 R(4,12) 1.0899 estimate D2E/DX2 ! ! R13 R(5,6) 1.4642 estimate D2E/DX2 ! ! R14 R(5,9) 1.0995 estimate D2E/DX2 ! ! R15 R(6,13) 1.0948 estimate D2E/DX2 ! ! R16 R(14,15) 1.1085 estimate D2E/DX2 ! ! R17 R(14,16) 1.1077 estimate D2E/DX2 ! ! R18 R(14,17) 1.5327 estimate D2E/DX2 ! ! R19 R(17,18) 1.1131 estimate D2E/DX2 ! ! R20 R(17,19) 1.1133 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4826 estimate D2E/DX2 ! ! A2 A(2,1,10) 109.123 estimate D2E/DX2 ! ! A3 A(2,1,14) 112.9585 estimate D2E/DX2 ! ! A4 A(7,1,10) 106.0525 estimate D2E/DX2 ! ! A5 A(7,1,14) 108.9973 estimate D2E/DX2 ! ! A6 A(10,1,14) 109.9928 estimate D2E/DX2 ! ! A7 A(1,2,4) 110.4785 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.8357 estimate D2E/DX2 ! ! A9 A(1,2,20) 121.5535 estimate D2E/DX2 ! ! A10 A(4,2,11) 110.6992 estimate D2E/DX2 ! ! A11 A(4,2,20) 104.3791 estimate D2E/DX2 ! ! A12 A(11,2,20) 99.1945 estimate D2E/DX2 ! ! A13 A(5,3,8) 117.3721 estimate D2E/DX2 ! ! A14 A(5,3,17) 131.7126 estimate D2E/DX2 ! ! A15 A(8,3,17) 110.915 estimate D2E/DX2 ! ! A16 A(2,4,6) 124.187 estimate D2E/DX2 ! ! A17 A(2,4,12) 115.0167 estimate D2E/DX2 ! ! A18 A(6,4,12) 120.768 estimate D2E/DX2 ! ! A19 A(3,5,6) 130.4529 estimate D2E/DX2 ! ! A20 A(3,5,9) 117.8975 estimate D2E/DX2 ! ! A21 A(6,5,9) 111.6482 estimate D2E/DX2 ! ! A22 A(4,6,5) 126.6637 estimate D2E/DX2 ! ! A23 A(4,6,13) 119.9281 estimate D2E/DX2 ! ! A24 A(5,6,13) 113.3462 estimate D2E/DX2 ! ! A25 A(1,14,15) 109.9544 estimate D2E/DX2 ! ! A26 A(1,14,16) 108.7471 estimate D2E/DX2 ! ! A27 A(1,14,17) 113.5516 estimate D2E/DX2 ! ! A28 A(15,14,16) 105.5863 estimate D2E/DX2 ! ! A29 A(15,14,17) 109.6028 estimate D2E/DX2 ! ! A30 A(16,14,17) 109.0839 estimate D2E/DX2 ! ! A31 A(3,17,14) 117.9512 estimate D2E/DX2 ! ! A32 A(3,17,18) 107.877 estimate D2E/DX2 ! ! A33 A(3,17,19) 107.6417 estimate D2E/DX2 ! ! A34 A(14,17,18) 109.3161 estimate D2E/DX2 ! ! A35 A(14,17,19) 108.149 estimate D2E/DX2 ! ! A36 A(18,17,19) 105.1713 estimate D2E/DX2 ! ! D1 D(7,1,2,4) -69.2196 estimate D2E/DX2 ! ! D2 D(7,1,2,11) 53.1798 estimate D2E/DX2 ! ! D3 D(7,1,2,20) 168.0683 estimate D2E/DX2 ! ! D4 D(10,1,2,4) 175.1153 estimate D2E/DX2 ! ! D5 D(10,1,2,11) -62.4852 estimate D2E/DX2 ! ! D6 D(10,1,2,20) 52.4033 estimate D2E/DX2 ! ! D7 D(14,1,2,4) 52.4395 estimate D2E/DX2 ! ! D8 D(14,1,2,11) 174.839 estimate D2E/DX2 ! ! D9 D(14,1,2,20) -70.2725 estimate D2E/DX2 ! ! D10 D(2,1,14,15) -64.5221 estimate D2E/DX2 ! ! D11 D(2,1,14,16) -179.6785 estimate D2E/DX2 ! ! D12 D(2,1,14,17) 58.6814 estimate D2E/DX2 ! ! D13 D(7,1,14,15) 57.4103 estimate D2E/DX2 ! ! D14 D(7,1,14,16) -57.7461 estimate D2E/DX2 ! ! D15 D(7,1,14,17) -179.3862 estimate D2E/DX2 ! ! D16 D(10,1,14,15) 173.2884 estimate D2E/DX2 ! ! D17 D(10,1,14,16) 58.132 estimate D2E/DX2 ! ! D18 D(10,1,14,17) -63.5081 estimate D2E/DX2 ! ! D19 D(1,2,4,6) -86.2482 estimate D2E/DX2 ! ! D20 D(1,2,4,12) 91.8229 estimate D2E/DX2 ! ! D21 D(11,2,4,6) 151.8597 estimate D2E/DX2 ! ! D22 D(11,2,4,12) -30.0691 estimate D2E/DX2 ! ! D23 D(20,2,4,6) 46.0046 estimate D2E/DX2 ! ! D24 D(20,2,4,12) -135.9243 estimate D2E/DX2 ! ! D25 D(8,3,5,6) -179.7985 estimate D2E/DX2 ! ! D26 D(8,3,5,9) 0.6643 estimate D2E/DX2 ! ! D27 D(17,3,5,6) 0.3899 estimate D2E/DX2 ! ! D28 D(17,3,5,9) -179.1473 estimate D2E/DX2 ! ! D29 D(5,3,17,14) 10.7482 estimate D2E/DX2 ! ! D30 D(5,3,17,18) -113.627 estimate D2E/DX2 ! ! D31 D(5,3,17,19) 133.3483 estimate D2E/DX2 ! ! D32 D(8,3,17,14) -169.0727 estimate D2E/DX2 ! ! D33 D(8,3,17,18) 66.5521 estimate D2E/DX2 ! ! D34 D(8,3,17,19) -46.4726 estimate D2E/DX2 ! ! D35 D(2,4,6,5) -4.8527 estimate D2E/DX2 ! ! D36 D(2,4,6,13) 178.2105 estimate D2E/DX2 ! ! D37 D(12,4,6,5) 177.1816 estimate D2E/DX2 ! ! D38 D(12,4,6,13) 0.2448 estimate D2E/DX2 ! ! D39 D(3,5,6,4) 46.2862 estimate D2E/DX2 ! ! D40 D(3,5,6,13) -136.6051 estimate D2E/DX2 ! ! D41 D(9,5,6,4) -134.1538 estimate D2E/DX2 ! ! D42 D(9,5,6,13) 42.9548 estimate D2E/DX2 ! ! D43 D(1,14,17,3) -86.7393 estimate D2E/DX2 ! ! D44 D(1,14,17,18) 36.9184 estimate D2E/DX2 ! ! D45 D(1,14,17,19) 150.918 estimate D2E/DX2 ! ! D46 D(15,14,17,3) 36.6567 estimate D2E/DX2 ! ! D47 D(15,14,17,18) 160.3144 estimate D2E/DX2 ! ! D48 D(15,14,17,19) -85.686 estimate D2E/DX2 ! ! D49 D(16,14,17,3) 151.8086 estimate D2E/DX2 ! ! D50 D(16,14,17,18) -84.5338 estimate D2E/DX2 ! ! D51 D(16,14,17,19) 29.4659 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 117 maximum allowed number of steps= 120. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.662562 -0.057132 0.621219 2 6 0 1.047026 1.142088 -0.119534 3 6 0 -1.701257 -0.537501 0.325475 4 6 0 0.257255 1.993410 0.826764 5 6 0 -1.910031 0.763806 0.560665 6 6 0 -1.027074 1.778163 1.139842 7 1 0 2.455733 0.299759 1.306896 8 1 0 -2.524609 -1.107633 -0.127636 9 1 0 -2.892218 1.182851 0.298646 10 1 0 2.165361 -0.716517 -0.111413 11 1 0 1.846282 1.734382 -0.604591 12 1 0 0.814439 2.808777 1.287854 13 1 0 -1.529171 2.428175 1.863733 14 6 0 0.629485 -0.858299 1.426042 15 1 0 0.213137 -0.229881 2.238811 16 1 0 1.145840 -1.696997 1.933064 17 6 0 -0.513466 -1.416914 0.571108 18 1 0 -0.112644 -1.733846 -0.417752 19 1 0 -0.879779 -2.352594 1.050477 20 3 0 -0.633565 0.794869 -2.300839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.538092 0.000000 3 C 3.410791 3.251478 0.000000 4 C 2.494365 1.497988 3.239224 0.000000 5 C 3.666201 3.057769 1.338768 2.505966 0.000000 6 C 3.297184 2.508488 2.545588 1.339347 1.464233 7 H 1.107540 2.174552 4.352558 2.816431 4.453324 8 H 4.381408 4.221124 1.099213 4.273887 2.086564 9 H 4.731557 3.961588 2.092539 3.294707 1.099520 10 H 1.106501 2.169136 3.895337 3.444524 4.387695 11 H 2.178505 1.106753 4.314106 2.154270 4.050892 12 H 3.062213 2.193784 4.295635 1.089900 3.483310 13 H 4.231755 3.496306 3.345308 2.110839 2.147828 14 C 1.535206 2.562166 2.597406 2.937675 3.135162 15 H 2.178825 2.852974 2.724039 2.634169 2.882955 16 H 2.162660 3.504758 3.469112 3.953807 4.156607 17 C 2.566440 3.075811 1.498182 3.505664 2.589603 18 H 2.653712 3.115247 2.123045 3.946908 3.228957 19 H 3.452087 4.158642 2.120145 4.497849 3.318627 20 Li 3.812680 2.775435 3.132523 3.465827 3.133454 6 7 8 9 10 6 C 0.000000 7 H 3.787285 0.000000 8 H 3.489546 5.370516 0.000000 9 H 2.130908 5.513347 2.358637 0.000000 10 H 4.240367 1.768823 4.706278 5.418012 0.000000 11 H 3.361717 2.466446 5.235382 4.855245 2.520306 12 H 2.115477 2.998229 5.337707 4.166710 4.026243 13 H 1.094822 4.551888 4.178323 2.420377 5.238307 14 C 3.126824 2.165751 3.524825 4.223708 2.177794 15 H 2.603478 2.485603 3.723677 3.924701 3.093792 16 H 4.174625 2.468793 4.250415 5.222141 2.486091 17 C 3.285691 3.507776 2.151417 3.534328 2.851755 18 H 3.949239 3.702232 2.508762 4.092234 2.513585 19 H 4.134348 4.269235 2.375572 4.136971 3.646864 20 Li 3.600000 4.775421 3.452300 3.465453 3.861588 11 12 13 14 15 11 H 0.000000 12 H 2.408396 0.000000 13 H 4.238827 2.443154 0.000000 14 C 3.510849 3.674337 3.956296 0.000000 15 H 3.822359 3.240266 3.200247 1.108534 0.000000 16 H 4.324890 4.563784 4.917066 1.107749 1.765176 17 C 4.108691 4.487039 4.181775 1.532743 2.172149 18 H 3.987594 4.940040 4.953195 2.171846 3.070077 19 H 5.184017 5.437506 4.892734 2.156813 2.666930 20 Li 3.147949 4.362483 4.562177 4.268243 4.730268 16 17 18 19 20 16 H 0.000000 17 C 2.164871 0.000000 18 H 2.666735 1.113081 0.000000 19 H 2.304756 1.113318 1.768344 0.000000 20 Li 5.225094 3.626911 3.195587 4.604179 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.868413 0.071485 0.097398 2 6 0 1.003986 -1.043581 0.709871 3 6 0 -1.387008 1.087788 0.150832 4 6 0 0.175521 -1.705419 -0.348232 5 6 0 -1.780593 -0.147992 -0.181193 6 6 0 -1.024113 -1.265403 -0.749622 7 1 0 2.652018 -0.378298 -0.543151 8 1 0 -2.145108 1.763871 0.570910 9 1 0 -2.836903 -0.410657 -0.025763 10 1 0 2.403075 0.602171 0.907862 11 1 0 1.650744 -1.782920 1.219756 12 1 0 0.633250 -2.578557 -0.812986 13 1 0 -1.557360 -1.787397 -1.550749 14 6 0 1.054119 1.070792 -0.736369 15 1 0 0.616595 0.560160 -1.617662 16 1 0 1.742082 1.835870 -1.146822 17 6 0 -0.055979 1.769041 0.056997 18 1 0 0.300363 1.966913 1.092765 19 1 0 -0.222442 2.774586 -0.390940 20 3 0 -0.787462 -0.528669 2.766231 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9939415 1.8944608 1.4523562 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 3.530789136333 0.135086181859 0.184054966002 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 1.897258560016 -1.972081958954 1.341461142669 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 -2.621065909899 2.055621573368 0.285030983024 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 0.331685933090 -3.222775735982 -0.658063835442 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -3.364832650730 -0.279663521973 -0.342405912019 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -1.935293987213 -2.391264532550 -1.416579595679 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 5.011588367054 -0.714879407729 -1.026407232904 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -4.053666739359 3.333232379294 1.078864087552 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -5.360970361792 -0.776029366870 -0.048684075823 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 4.541154149293 1.137938874985 1.715611244316 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 3.119454921035 -3.369231274663 2.305004902735 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 1.196668361484 -4.872767443715 -1.536320108040 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -2.942984602999 -3.377690377348 -2.930490965094 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 32 - 35 1.991996283323 2.023502995083 -1.391535929489 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 36 - 36 1.165196601495 1.058548278985 -3.056937267112 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 37 - 37 3.292057199683 3.469290890217 -2.167178691445 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 C17 Shell 17 SP 6 bf 38 - 41 -0.105784833591 3.343003597986 0.107708774215 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 H18 Shell 18 S 6 bf 42 - 42 0.567602954414 3.716926113214 2.065027210015 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 H19 Shell 19 S 6 bf 43 - 43 -0.420355122663 5.243207069106 -0.738769076944 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 Li20 Shell 20 SP 6 bf 44 - 47 -1.488086971870 -0.999039109499 5.227418804354 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 216.9789143348 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.109482854835 A.U. after 17 cycles NFock= 16 Conv=0.32D-08 -V/T= 1.0040 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.01657 -0.94379 -0.92521 -0.83113 -0.78877 Alpha occ. eigenvalues -- -0.68661 -0.64723 -0.58704 -0.55500 -0.51044 Alpha occ. eigenvalues -- -0.50059 -0.49367 -0.46449 -0.44110 -0.42410 Alpha occ. eigenvalues -- -0.39016 -0.38526 -0.36604 -0.35529 -0.34786 Alpha occ. eigenvalues -- -0.29053 -0.21359 Alpha virt. eigenvalues -- 0.05145 0.06484 0.11657 0.17805 0.17844 Alpha virt. eigenvalues -- 0.18284 0.18787 0.20057 0.21197 0.21843 Alpha virt. eigenvalues -- 0.23625 0.24204 0.24332 0.24731 0.24874 Alpha virt. eigenvalues -- 0.25969 0.26495 0.27297 0.27476 0.27958 Alpha virt. eigenvalues -- 0.28637 0.28910 0.29493 0.29848 0.33358 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.01657 -0.94379 -0.92521 -0.83113 -0.78877 1 1 C 1S 0.23959 -0.28910 0.27962 0.41179 0.11363 2 1PX -0.06081 0.02264 -0.02636 0.04820 0.00635 3 1PY 0.03678 -0.07112 -0.04527 -0.00792 -0.18334 4 1PZ -0.03005 0.03451 -0.01551 -0.00168 0.10741 5 2 C 1S 0.14666 -0.04267 0.27971 0.11058 0.37976 6 1PX -0.01047 -0.07789 -0.01202 0.12826 0.03664 7 1PY 0.03427 -0.07044 -0.01735 0.10372 -0.06852 8 1PZ -0.06134 -0.00052 -0.11054 0.00818 -0.05852 9 3 C 1S 0.41275 0.18520 -0.37793 0.06280 0.27817 10 1PX 0.05729 -0.12943 0.00794 -0.19344 -0.01498 11 1PY -0.05072 -0.17296 -0.02210 -0.20820 0.11056 12 1PZ -0.02647 -0.02290 -0.00628 -0.02092 0.06797 13 4 C 1S 0.20072 0.20000 0.46457 -0.28186 0.24179 14 1PX -0.03917 -0.12704 -0.04181 0.11052 0.18847 15 1PY 0.06027 0.01681 0.03819 0.04138 -0.02012 16 1PZ -0.00080 -0.03218 -0.01292 0.06958 0.10230 17 5 C 1S 0.35277 0.44570 -0.13458 0.29689 -0.16554 18 1PX 0.07220 0.02009 0.04091 -0.08559 0.01074 19 1PY 0.06955 -0.02054 -0.19482 0.09060 0.21371 20 1PZ 0.01520 -0.00257 -0.06315 0.04628 0.09930 21 6 C 1S 0.24708 0.37763 0.32279 -0.18902 -0.26183 22 1PX 0.02272 -0.02280 0.15156 -0.15817 0.16747 23 1PY 0.05947 0.04313 -0.09383 0.14214 -0.06128 24 1PZ 0.04933 0.05545 0.02546 0.01715 0.03575 25 7 H 1S 0.09407 -0.12164 0.13702 0.21043 0.06586 26 8 H 1S 0.15657 0.07273 -0.18627 0.02451 0.18805 27 9 H 1S 0.12607 0.19978 -0.06152 0.17109 -0.10554 28 10 H 1S 0.09922 -0.13541 0.10724 0.19890 0.05284 29 11 H 1S 0.04693 -0.02050 0.11547 0.06002 0.20865 30 12 H 1S 0.06646 0.06820 0.19888 -0.13848 0.14665 31 13 H 1S 0.08215 0.15215 0.12658 -0.08797 -0.16253 32 14 C 1S 0.35317 -0.37531 0.09878 0.05424 -0.34851 33 1PX -0.05078 -0.02262 0.08871 0.16482 -0.01762 34 1PY 0.00003 -0.01589 -0.09277 -0.14444 -0.07262 35 1PZ 0.05759 -0.05259 -0.00002 0.00573 0.07032 36 15 H 1S 0.15836 -0.13046 0.05713 0.01986 -0.16425 37 16 H 1S 0.14017 -0.17701 0.04124 0.02576 -0.20814 38 17 C 1S 0.41401 -0.25668 -0.24246 -0.37448 0.03250 39 1PX -0.01593 -0.11805 0.11934 0.02650 -0.20005 40 1PY -0.06711 -0.01079 -0.01047 -0.08382 0.01317 41 1PZ -0.02192 0.03175 -0.02453 -0.01216 0.11306 42 18 H 1S 0.17596 -0.12482 -0.10047 -0.17326 0.04074 43 19 H 1S 0.16754 -0.11936 -0.11918 -0.20884 0.01121 44 20 Li 1S 0.04437 0.01601 0.00705 0.00881 0.03214 45 1PX -0.00011 -0.00046 0.00056 -0.00018 0.00068 46 1PY 0.00042 -0.00005 -0.00061 0.00006 0.00005 47 1PZ -0.00087 -0.00061 -0.00003 -0.00027 -0.00088 6 7 8 9 10 O O O O O Eigenvalues -- -0.68661 -0.64723 -0.58704 -0.55500 -0.51044 1 1 C 1S -0.25397 -0.20274 0.00372 -0.06013 -0.04797 2 1PX -0.11901 -0.15563 -0.12928 -0.01281 -0.21583 3 1PY 0.04504 -0.13763 -0.06065 -0.20519 0.08989 4 1PZ -0.16486 0.08786 0.00428 -0.03599 -0.04835 5 2 C 1S -0.02160 0.39003 0.07095 0.22427 0.12501 6 1PX -0.13273 -0.01652 -0.03859 0.13861 -0.17446 7 1PY -0.12935 -0.13074 0.11503 -0.07544 0.05101 8 1PZ -0.06987 0.02629 -0.01862 0.08938 -0.02201 9 3 C 1S 0.13568 -0.25580 0.10752 0.09323 -0.00412 10 1PX -0.14688 0.08280 0.30205 -0.05091 -0.18024 11 1PY -0.11598 -0.16616 -0.11362 0.33640 0.24938 12 1PZ -0.02505 -0.08173 -0.09893 -0.01535 0.31987 13 4 C 1S 0.22369 -0.02394 -0.12579 -0.16799 -0.01873 14 1PX 0.10810 0.21370 -0.10605 0.05890 -0.16775 15 1PY -0.05445 0.07104 0.26175 0.03335 0.28755 16 1PZ 0.01680 0.24816 0.06604 0.04979 0.20997 17 5 C 1S -0.02630 0.22171 -0.07247 -0.12008 -0.07916 18 1PX -0.00661 -0.07066 0.44502 -0.04850 -0.08887 19 1PY 0.25960 -0.15005 0.04443 -0.12386 -0.22902 20 1PZ 0.10544 -0.02115 -0.07680 -0.16769 0.11297 21 6 C 1S -0.23601 -0.14306 0.10096 0.14886 0.06961 22 1PX 0.20222 -0.15188 0.07635 -0.23944 0.07726 23 1PY -0.03370 0.20515 0.19493 -0.03505 0.01657 24 1PZ 0.05001 0.13205 0.07690 -0.21164 0.21439 25 7 H 1S -0.12212 -0.15766 -0.04487 0.03906 -0.14109 26 8 H 1S 0.07424 -0.24685 -0.15953 0.22011 0.29812 27 9 H 1S -0.04232 0.17322 -0.34378 -0.01954 0.07298 28 10 H 1S -0.21884 -0.14011 -0.05879 -0.12087 -0.08956 29 11 H 1S -0.02612 0.24970 -0.03251 0.23057 -0.03511 30 12 H 1S 0.15745 -0.05057 -0.25273 -0.09983 -0.29573 31 13 H 1S -0.18185 -0.13839 -0.06996 0.26966 -0.10105 32 14 C 1S 0.33185 0.02094 -0.00803 0.06320 0.08526 33 1PX -0.00541 -0.16866 -0.16017 -0.04624 0.16679 34 1PY 0.00813 0.12210 -0.18549 -0.02897 -0.07972 35 1PZ -0.21833 0.00912 -0.00003 -0.30489 0.03171 36 15 H 1S 0.25049 0.00759 0.10083 0.20679 -0.00053 37 16 H 1S 0.20449 -0.00492 -0.15638 0.07691 0.07014 38 17 C 1S -0.22130 0.14215 -0.02626 -0.07374 -0.09022 39 1PX 0.04018 0.18028 -0.14748 -0.24385 0.06461 40 1PY -0.13018 0.05395 -0.29316 0.06351 0.00950 41 1PZ -0.17791 -0.05852 -0.03970 -0.21492 0.27903 42 18 H 1S -0.21543 0.07429 -0.10524 -0.22573 0.16129 43 19 H 1S -0.13101 0.09504 -0.16796 0.09181 -0.12610 44 20 Li 1S -0.00803 0.03421 0.00457 -0.00100 0.04748 45 1PX -0.00045 0.00146 0.00087 0.00110 0.00058 46 1PY -0.00029 -0.00097 -0.00004 -0.00091 0.00041 47 1PZ -0.00016 -0.00147 -0.00085 0.00069 -0.00244 11 12 13 14 15 O O O O O Eigenvalues -- -0.50059 -0.49367 -0.46449 -0.44110 -0.42410 1 1 C 1S 0.05778 -0.05480 -0.09086 -0.00826 0.04410 2 1PX 0.26723 0.12323 0.20159 -0.09353 -0.24600 3 1PY -0.10512 0.09580 0.08689 -0.28177 0.19369 4 1PZ -0.18143 0.30904 -0.17789 -0.25712 -0.03822 5 2 C 1S -0.12316 0.13833 -0.01832 0.05300 0.00813 6 1PX -0.10009 0.05323 -0.01073 0.07494 -0.18542 7 1PY -0.04336 -0.05486 -0.29231 0.06594 0.04550 8 1PZ -0.13436 0.23682 0.09093 -0.10266 -0.23397 9 3 C 1S -0.06081 0.05616 0.07381 -0.05297 0.02710 10 1PX 0.01674 -0.19959 0.19306 -0.24010 -0.17713 11 1PY 0.05840 -0.14776 -0.04827 -0.27741 0.10969 12 1PZ -0.07170 -0.03457 0.10779 -0.01272 -0.16404 13 4 C 1S 0.08108 -0.05366 -0.01149 -0.07568 0.05751 14 1PX -0.06486 -0.22639 0.16409 0.01979 0.31070 15 1PY 0.15471 0.09120 -0.18001 0.15756 0.02455 16 1PZ 0.08506 0.04928 0.08826 -0.08464 0.08014 17 5 C 1S 0.08081 -0.05172 0.03336 -0.01123 0.00642 18 1PX 0.08245 0.21472 0.26936 0.09815 0.17681 19 1PY -0.12143 0.19647 -0.10208 0.28927 0.00248 20 1PZ -0.02472 0.03196 -0.02703 0.00947 -0.29822 21 6 C 1S -0.03053 0.10910 0.01785 0.04971 0.00535 22 1PX 0.14941 0.12938 -0.23799 0.06407 -0.20324 23 1PY 0.21260 -0.06460 0.12634 -0.04417 0.24352 24 1PZ 0.30451 0.03814 0.02535 -0.25855 -0.13182 25 7 H 1S 0.26874 -0.12383 0.11005 0.15114 -0.16138 26 8 H 1S -0.03285 0.05559 -0.05443 -0.04256 0.13036 27 9 H 1S 0.00141 -0.22588 -0.17186 -0.14716 -0.17767 28 10 H 1S -0.01399 0.21525 -0.04026 -0.28617 -0.02223 29 11 H 1S -0.13265 0.19908 0.15677 -0.00598 -0.18364 30 12 H 1S -0.09379 -0.17145 0.13611 -0.11239 0.10119 31 13 H 1S -0.29624 0.01368 0.03715 0.16488 0.06793 32 14 C 1S -0.11568 0.00219 0.01484 -0.04170 0.00670 33 1PX 0.12901 0.11464 0.33682 0.04669 0.20810 34 1PY 0.03403 0.40197 0.10764 -0.09252 0.00469 35 1PZ -0.22406 0.01144 -0.12667 -0.09165 0.31227 36 15 H 1S 0.02176 -0.16485 -0.05480 0.06021 -0.23517 37 16 H 1S 0.08038 0.25686 0.25930 -0.02211 0.01777 38 17 C 1S 0.01683 -0.06925 -0.04258 0.00376 -0.05041 39 1PX -0.20817 0.15852 -0.10854 0.22248 0.03315 40 1PY 0.36238 0.14419 -0.08235 0.29988 0.14339 41 1PZ -0.15807 -0.15322 0.37142 0.24182 -0.13837 42 18 H 1S -0.11090 -0.07771 0.20052 0.27164 -0.10727 43 19 H 1S 0.32086 0.09223 -0.18519 0.11339 0.12147 44 20 Li 1S -0.02602 0.02740 0.01886 -0.01321 -0.03668 45 1PX -0.00118 0.00205 0.00009 -0.00056 -0.00014 46 1PY -0.00034 -0.00089 0.00023 0.00094 -0.00051 47 1PZ 0.00074 -0.00148 -0.00073 0.00066 0.00152 16 17 18 19 20 O O O O O Eigenvalues -- -0.39016 -0.38526 -0.36604 -0.35529 -0.34786 1 1 C 1S -0.00811 -0.01270 -0.01510 -0.06150 0.02863 2 1PX -0.05112 0.25984 -0.00183 0.33588 0.06650 3 1PY -0.02432 -0.20794 -0.34668 0.20056 -0.01541 4 1PZ 0.34732 -0.15804 0.20521 0.11916 0.16269 5 2 C 1S -0.06020 -0.09605 0.03034 -0.01695 0.01901 6 1PX 0.17265 0.04678 0.03415 -0.30032 -0.26170 7 1PY 0.17038 -0.11942 0.28694 -0.24455 0.09577 8 1PZ 0.03238 -0.07462 -0.29424 -0.07521 -0.22131 9 3 C 1S -0.05456 0.00294 0.03320 -0.02705 0.01767 10 1PX -0.18606 -0.23079 0.14763 -0.10060 0.04982 11 1PY 0.03896 0.08734 0.07648 0.07339 -0.21464 12 1PZ 0.11530 0.16373 -0.00816 -0.25043 0.33252 13 4 C 1S 0.00392 -0.00331 0.04253 0.08731 0.02110 14 1PX 0.09952 0.04395 0.13229 0.09796 0.14968 15 1PY -0.13604 -0.02719 0.19117 0.23083 -0.04591 16 1PZ -0.24911 0.02516 -0.12453 0.20231 0.30151 17 5 C 1S 0.05824 -0.03026 -0.00394 -0.03357 -0.03874 18 1PX 0.20378 0.14113 -0.12160 -0.15597 0.13301 19 1PY -0.14158 -0.14335 -0.01553 0.16682 -0.03670 20 1PZ -0.09163 -0.01083 -0.05991 -0.28741 0.38896 21 6 C 1S 0.00064 0.04779 -0.02311 -0.01768 -0.01743 22 1PX 0.00589 -0.08507 0.09292 0.05685 -0.31660 23 1PY 0.31270 0.11963 0.09442 0.04858 -0.22783 24 1PZ 0.06655 0.10316 -0.15891 -0.19786 -0.00170 25 7 H 1S -0.19005 0.29496 0.01415 0.03431 -0.01909 26 8 H 1S 0.14807 0.25780 -0.03455 0.00170 -0.03248 27 9 H 1S -0.12506 -0.11858 0.11157 0.05052 -0.09803 28 10 H 1S 0.18916 -0.08813 -0.02054 0.27764 0.14954 29 11 H 1S -0.03207 0.00003 -0.23426 -0.05266 -0.25775 30 12 H 1S 0.23141 0.02628 -0.01712 -0.15716 -0.01098 31 13 H 1S -0.16727 -0.04724 0.00990 0.07830 0.22976 32 14 C 1S -0.00251 0.01923 -0.05636 -0.03432 -0.03324 33 1PX -0.15648 -0.35791 0.06994 -0.17813 -0.12208 34 1PY -0.11118 0.21126 0.44469 -0.05291 0.01573 35 1PZ -0.29945 0.19236 -0.14209 -0.16982 -0.16226 36 15 H 1S 0.28643 -0.07737 -0.12137 0.18831 0.10334 37 16 H 1S -0.05366 -0.11852 0.32659 -0.09808 -0.02286 38 17 C 1S -0.07207 0.04443 -0.00098 0.01017 -0.01364 39 1PX 0.08484 0.39412 -0.05251 0.07408 -0.00959 40 1PY 0.16389 -0.22791 -0.20152 -0.06348 0.09673 41 1PZ 0.16587 -0.15715 0.08540 0.15903 -0.08744 42 18 H 1S 0.15341 -0.02985 0.02339 0.16819 -0.06480 43 19 H 1S 0.01784 -0.14931 -0.18785 -0.11928 0.10935 44 20 Li 1S -0.00381 -0.01954 -0.02997 -0.01521 0.03874 45 1PX -0.00053 -0.00194 -0.00182 0.00152 -0.00190 46 1PY 0.00114 0.00056 0.00155 -0.00134 0.00140 47 1PZ 0.00077 0.00115 0.00158 0.00077 -0.00333 21 22 23 24 25 O O V V V Eigenvalues -- -0.29053 -0.21359 0.05145 0.06484 0.11657 1 1 C 1S 0.04560 -0.01300 -0.01519 -0.03505 0.06035 2 1PX -0.07761 0.08434 0.01020 0.04045 -0.06591 3 1PY -0.19645 -0.01693 0.01229 0.04880 -0.09631 4 1PZ 0.03740 -0.10230 -0.00985 -0.02540 0.05179 5 2 C 1S 0.04170 0.22961 -0.08221 0.07658 -0.07451 6 1PX -0.05350 -0.51899 0.10623 -0.11100 0.08130 7 1PY 0.23992 0.35301 -0.06738 0.05943 -0.06284 8 1PZ 0.02546 0.54657 -0.13093 0.12073 -0.08548 9 3 C 1S 0.02482 -0.02347 -0.01329 0.00107 -0.04499 10 1PX -0.11753 0.01533 -0.04944 -0.13721 -0.03358 11 1PY 0.08525 0.00004 0.07088 0.17793 0.12635 12 1PZ -0.39351 0.07942 -0.22523 -0.52995 -0.20207 13 4 C 1S 0.00486 -0.02120 -0.01803 -0.03887 -0.00393 14 1PX -0.22617 -0.01898 0.09603 0.19252 -0.26728 15 1PY -0.31939 -0.08498 0.09331 0.18579 -0.38255 16 1PZ 0.28403 -0.07504 -0.11990 -0.22794 0.45741 17 5 C 1S -0.00587 0.00344 -0.01867 0.00963 0.01765 18 1PX -0.00031 -0.00564 0.03484 0.12664 0.10133 19 1PY 0.10529 -0.01474 -0.05164 -0.18916 -0.08351 20 1PZ -0.26426 -0.04061 0.13334 0.56771 0.31630 21 6 C 1S -0.01559 -0.04493 -0.00132 0.00672 -0.00423 22 1PX -0.24546 0.06863 -0.03934 -0.05832 0.25980 23 1PY -0.30208 0.17443 -0.07488 -0.07037 0.33914 24 1PZ 0.39603 -0.19015 0.06617 0.07264 -0.39216 25 7 H 1S 0.04144 0.17199 -0.02925 0.02493 -0.01710 26 8 H 1S 0.00542 0.01412 -0.00609 0.01345 0.01721 27 9 H 1S -0.08230 0.02283 -0.02422 -0.02613 0.06748 28 10 H 1S -0.07171 -0.06875 0.01374 0.00569 -0.01919 29 11 H 1S -0.14001 -0.11912 0.00100 0.01358 -0.04204 30 12 H 1S 0.05297 0.14555 -0.02242 0.04222 -0.02000 31 13 H 1S -0.04230 -0.00869 0.01351 0.06485 0.04565 32 14 C 1S -0.00582 -0.02714 -0.00552 -0.01555 0.00826 33 1PX -0.01431 -0.02234 0.00959 0.01010 0.01175 34 1PY 0.03424 0.03646 -0.00285 0.00060 -0.01117 35 1PZ -0.09411 -0.00924 -0.00345 -0.01117 0.01169 36 15 H 1S 0.02461 -0.01272 -0.00378 0.00247 0.00036 37 16 H 1S 0.04660 -0.00048 -0.00244 -0.00045 0.01385 38 17 C 1S -0.00870 -0.00046 -0.01638 0.01221 -0.00514 39 1PX 0.04323 0.01627 0.00396 0.00333 -0.00309 40 1PY -0.02669 -0.00641 -0.00202 -0.01525 0.00733 41 1PZ 0.11445 -0.03389 -0.01928 0.01660 -0.00029 42 18 H 1S 0.12169 -0.02080 0.03536 0.09244 0.03566 43 19 H 1S -0.08754 0.01105 -0.02510 -0.07762 -0.03845 44 20 Li 1S -0.00207 0.25491 0.90707 -0.29777 0.04511 45 1PX 0.00317 0.01246 -0.04231 0.01995 -0.01709 46 1PY -0.00145 -0.00363 0.00354 -0.00666 -0.00157 47 1PZ 0.00054 -0.01083 0.07418 -0.03216 0.01215 26 27 28 29 30 V V V V V Eigenvalues -- 0.17805 0.17844 0.18284 0.18787 0.20057 1 1 C 1S -0.00129 0.00130 -0.00227 -0.02745 0.04524 2 1PX 0.00157 -0.00147 0.00076 0.05367 -0.08278 3 1PY 0.00279 -0.00262 0.01291 -0.04174 0.09567 4 1PZ -0.00176 0.00143 -0.00215 0.01748 -0.03570 5 2 C 1S 0.00037 -0.00351 0.01794 0.02322 -0.00836 6 1PX 0.00267 0.00276 -0.01955 -0.00278 -0.00216 7 1PY 0.00272 -0.00247 0.01828 0.01292 -0.00249 8 1PZ 0.00035 -0.00120 0.02706 -0.00353 -0.00210 9 3 C 1S -0.00101 0.00058 -0.00545 0.17071 0.15613 10 1PX -0.00046 -0.00368 -0.02418 0.48198 0.20022 11 1PY 0.00035 0.00045 -0.00236 0.06135 0.26248 12 1PZ -0.00337 0.00554 0.00950 -0.09155 0.02350 13 4 C 1S 0.00156 0.00173 0.00034 -0.01023 -0.01532 14 1PX 0.00054 0.00011 -0.00074 0.04105 0.00960 15 1PY -0.00155 -0.00117 0.00931 -0.01670 0.00969 16 1PZ 0.00458 0.00390 -0.00217 -0.01139 -0.00597 17 5 C 1S 0.00005 0.00202 0.00157 -0.01095 0.02832 18 1PX 0.00031 -0.00230 -0.01368 0.22112 0.10180 19 1PY -0.00159 0.00061 0.00637 -0.07025 0.14333 20 1PZ 0.00400 0.00547 0.01102 -0.08034 0.02603 21 6 C 1S 0.00041 0.00150 0.00587 -0.08717 0.00553 22 1PX 0.00177 0.00061 -0.00950 0.08016 -0.00949 23 1PY 0.00195 0.00370 0.01010 -0.15606 0.00574 24 1PZ -0.00181 -0.00104 0.00682 -0.03927 0.04374 25 7 H 1S -0.00018 -0.00023 0.01161 -0.05325 0.08995 26 8 H 1S 0.00120 -0.00440 -0.01491 0.23514 -0.17732 27 9 H 1S 0.00025 -0.00314 -0.01459 0.25846 0.12317 28 10 H 1S -0.00037 0.00009 -0.00476 0.00893 -0.02714 29 11 H 1S 0.00024 -0.00240 0.00223 -0.01646 0.02008 30 12 H 1S -0.00071 -0.00097 0.01151 -0.04292 0.01508 31 13 H 1S 0.00076 0.00075 0.00145 0.00406 0.03558 32 14 C 1S -0.00096 0.00196 0.00430 -0.08777 0.15895 33 1PX 0.00152 -0.00273 -0.01578 0.25472 -0.34018 34 1PY -0.00059 0.00101 0.00998 -0.12198 0.30829 35 1PZ -0.00173 0.00276 0.00684 -0.13641 0.21670 36 15 H 1S -0.00083 0.00045 0.00112 0.02276 0.11466 37 16 H 1S -0.00080 0.00116 0.00345 -0.10311 -0.07342 38 17 C 1S -0.00121 0.00151 0.00839 -0.09935 -0.24666 39 1PX -0.00024 -0.00414 -0.02833 0.57310 -0.02184 40 1PY -0.00198 0.00073 -0.00318 0.12006 0.50606 41 1PZ -0.00530 0.00435 0.01442 -0.12915 0.26840 42 18 H 1S 0.00486 -0.00324 -0.00568 -0.01771 -0.16119 43 19 H 1S 0.00005 -0.00030 -0.00162 0.00076 -0.19307 44 20 Li 1S -0.00069 -0.00619 -0.08398 -0.01814 0.00851 45 1PX 0.42288 0.72080 -0.54618 -0.02325 0.00448 46 1PY 0.88476 -0.45914 0.07858 -0.00139 0.00512 47 1PZ 0.19548 0.51897 0.82632 0.05029 -0.00886 31 32 33 34 35 V V V V V Eigenvalues -- 0.21197 0.21843 0.23625 0.24204 0.24332 1 1 C 1S -0.06041 -0.18913 0.00346 0.09362 -0.04418 2 1PX 0.11813 0.25268 0.00527 -0.16036 0.22362 3 1PY -0.07742 -0.34487 0.16605 0.16218 0.19382 4 1PZ 0.06374 0.32663 -0.06345 -0.15004 -0.00596 5 2 C 1S -0.03626 -0.03486 -0.04309 0.02039 0.01903 6 1PX 0.07834 -0.03609 0.14301 -0.04025 0.26438 7 1PY 0.05708 -0.07770 0.13297 0.00111 0.27940 8 1PZ 0.04994 0.07305 0.04526 -0.08733 0.06212 9 3 C 1S 0.15261 -0.02668 -0.20653 0.04690 -0.31728 10 1PX 0.00709 -0.00581 0.01502 0.11895 0.09841 11 1PY 0.25716 -0.00580 -0.18909 -0.04812 0.07933 12 1PZ 0.08856 -0.05359 -0.07581 -0.12905 0.02158 13 4 C 1S 0.01916 0.01790 -0.05971 -0.00251 0.11169 14 1PX -0.04534 0.05183 0.09508 -0.12884 0.12081 15 1PY 0.12001 0.01787 0.10329 -0.01026 0.06651 16 1PZ 0.07598 -0.00882 0.15269 -0.04309 0.17944 17 5 C 1S -0.18310 0.02775 -0.36444 0.02636 0.33816 18 1PX -0.25421 0.05042 0.23145 -0.25092 -0.05602 19 1PY 0.36980 -0.03971 0.21200 -0.05727 0.11616 20 1PZ 0.18109 -0.00681 0.00456 0.08776 0.02350 21 6 C 1S 0.19954 -0.03595 0.07532 0.02899 -0.11783 22 1PX -0.20455 0.02603 0.02808 -0.09449 0.13605 23 1PY 0.38760 -0.06223 0.15709 0.07933 -0.03677 24 1PZ 0.20500 -0.00194 0.20616 -0.05758 0.05698 25 7 H 1S -0.05262 0.02697 0.03197 0.01789 -0.04294 26 8 H 1S -0.30938 0.03376 0.26047 0.10498 0.22630 27 9 H 1S -0.03551 0.01584 0.47775 -0.24168 -0.25367 28 10 H 1S -0.02561 -0.06253 -0.05197 0.05434 -0.17724 29 11 H 1S -0.01338 -0.09240 0.02498 0.08193 -0.01855 30 12 H 1S 0.17389 -0.03053 0.16762 0.02953 -0.01197 31 13 H 1S 0.09752 0.01392 0.19368 -0.07856 0.20892 32 14 C 1S -0.01122 0.20891 -0.04823 -0.14863 0.04608 33 1PX 0.22951 0.09812 -0.12988 -0.10555 0.17120 34 1PY -0.13913 -0.26219 0.05879 0.14997 0.11309 35 1PZ -0.03122 0.43188 -0.01638 -0.19964 -0.00534 36 15 H 1S 0.02452 0.14042 -0.02284 -0.01053 0.11991 37 16 H 1S -0.06299 0.13656 0.06996 -0.00721 -0.22218 38 17 C 1S 0.05547 -0.05155 -0.05571 0.00171 0.21456 39 1PX 0.25679 -0.00942 -0.12040 0.25251 -0.04576 40 1PY -0.01721 -0.06631 -0.15398 -0.18558 0.04501 41 1PZ -0.09229 0.33892 0.12511 0.42358 0.04454 42 18 H 1S -0.03626 -0.29193 -0.01902 -0.41773 -0.16819 43 19 H 1S -0.01648 0.27037 0.19647 0.35301 -0.16545 44 20 Li 1S 0.00971 0.00839 0.00629 0.01196 0.01069 45 1PX 0.00207 -0.00115 0.00308 0.00379 0.00214 46 1PY 0.00023 0.00606 -0.00325 0.00269 -0.00266 47 1PZ -0.00848 -0.00022 -0.00163 -0.00512 -0.00716 36 37 38 39 40 V V V V V Eigenvalues -- 0.24731 0.24874 0.25969 0.26495 0.27297 1 1 C 1S -0.03583 0.03148 0.01926 0.02113 -0.11741 2 1PX 0.17868 -0.04663 0.04048 0.00219 0.40076 3 1PY 0.20972 0.03394 -0.08021 -0.00152 0.16425 4 1PZ 0.00103 -0.09825 -0.01932 -0.08278 -0.17133 5 2 C 1S 0.04269 0.03216 0.10654 -0.08417 0.17792 6 1PX 0.21970 -0.02597 -0.13878 0.12253 0.10251 7 1PY 0.24115 -0.00080 -0.07188 0.05491 0.32707 8 1PZ 0.02437 -0.01601 -0.14476 0.15538 -0.23189 9 3 C 1S 0.40376 -0.07816 -0.06663 0.18976 -0.04193 10 1PX -0.22523 -0.27000 -0.15880 -0.07898 0.03306 11 1PY -0.12672 0.41160 -0.16408 -0.17257 0.08340 12 1PZ -0.01759 0.18553 -0.03097 -0.04126 0.00781 13 4 C 1S 0.07930 -0.05019 -0.09932 0.03630 0.06801 14 1PX 0.12954 0.10725 -0.12482 0.15294 -0.21732 15 1PY -0.00390 -0.09432 -0.05968 0.04874 0.05545 16 1PZ 0.16099 -0.03674 -0.12653 0.14665 0.00277 17 5 C 1S -0.19702 0.21999 -0.20908 -0.12095 0.04368 18 1PX -0.01065 0.38812 0.12636 -0.08339 0.08758 19 1PY -0.36841 0.14321 0.02612 -0.21351 0.06776 20 1PZ -0.10055 -0.05206 0.00732 -0.06487 0.04354 21 6 C 1S 0.00550 -0.06959 0.13182 -0.01723 0.02806 22 1PX 0.10006 0.15740 -0.15167 0.14192 -0.25454 23 1PY -0.06686 -0.16813 -0.01152 0.01437 -0.07808 24 1PZ -0.07277 0.01556 -0.09760 0.06488 -0.25532 25 7 H 1S -0.00018 -0.04600 -0.09416 -0.07103 -0.20750 26 8 H 1S -0.31806 -0.35609 0.04791 -0.05245 -0.00083 27 9 H 1S 0.06469 0.19804 0.22109 -0.01991 0.04481 28 10 H 1S -0.18137 0.07018 0.04135 0.05373 -0.04534 29 11 H 1S -0.01965 -0.00227 0.01811 -0.04855 0.14178 30 12 H 1S -0.05004 -0.09871 0.03026 0.00943 0.07313 31 13 H 1S -0.04645 0.07152 -0.25513 0.12873 -0.33031 32 14 C 1S 0.05703 -0.09271 0.03320 -0.13185 0.00130 33 1PX 0.12702 0.00142 0.26759 -0.20688 -0.18902 34 1PY 0.18542 -0.05231 0.14898 -0.29878 -0.21466 35 1PZ 0.01342 -0.18352 -0.00960 -0.06475 0.07310 36 15 H 1S 0.14130 -0.10629 0.17154 -0.18658 -0.11869 37 16 H 1S -0.25533 0.04475 -0.26324 0.37572 0.24032 38 17 C 1S -0.09626 0.15676 0.42611 0.31737 -0.06657 39 1PX 0.02758 0.10005 -0.06056 0.10326 -0.00564 40 1PY -0.08831 -0.22266 0.11232 0.25082 0.03587 41 1PZ 0.04568 0.11139 0.09535 0.07171 -0.00886 42 18 H 1S 0.03298 -0.19198 -0.31867 -0.28574 0.04543 43 19 H 1S 0.16387 0.13001 -0.30180 -0.32244 0.00583 44 20 Li 1S 0.00104 0.00121 0.00696 0.00990 -0.00292 45 1PX 0.00073 -0.00050 0.00282 -0.00016 0.00251 46 1PY -0.00306 0.00225 0.00303 0.00215 -0.00342 47 1PZ -0.00397 -0.00034 -0.00026 -0.00295 -0.00165 41 42 43 44 45 V V V V V Eigenvalues -- 0.27476 0.27958 0.28637 0.28910 0.29493 1 1 C 1S -0.07595 -0.00492 0.00601 0.07131 0.04491 2 1PX 0.13307 -0.05908 0.02964 0.08880 -0.20817 3 1PY -0.28350 0.20750 0.02483 0.01320 -0.14905 4 1PZ -0.37279 0.26035 0.00697 -0.22274 -0.15786 5 2 C 1S 0.07246 0.02943 0.08724 0.11088 -0.22596 6 1PX -0.04010 -0.10570 0.05307 -0.06702 0.19934 7 1PY 0.02236 -0.05803 -0.04466 0.04167 -0.05976 8 1PZ -0.07729 -0.20480 0.06259 -0.10218 0.35698 9 3 C 1S 0.04799 0.02732 -0.05555 0.00568 -0.04609 10 1PX 0.00315 -0.03492 0.08618 0.01471 -0.01284 11 1PY -0.02723 0.03862 0.02673 0.00035 0.06223 12 1PZ -0.00633 0.03419 -0.00598 0.01228 0.02190 13 4 C 1S -0.31422 -0.42564 -0.28251 -0.07247 0.17938 14 1PX -0.06885 -0.14783 0.42730 0.10586 0.01937 15 1PY 0.11653 0.20862 -0.16655 -0.25989 0.34954 16 1PZ 0.09718 0.11469 0.13926 -0.10879 0.26243 17 5 C 1S 0.05073 0.09776 0.02119 -0.02350 0.07362 18 1PX -0.04612 0.01238 -0.12572 -0.07438 0.08973 19 1PY -0.10400 -0.07628 0.13556 0.02924 0.01934 20 1PZ -0.05209 -0.05142 0.05875 0.01050 0.00977 21 6 C 1S -0.05960 -0.00653 0.58186 0.07287 0.01953 22 1PX 0.22476 0.16569 0.20659 0.12129 -0.18327 23 1PY -0.03128 -0.13794 -0.15878 0.06518 -0.16611 24 1PZ 0.09064 -0.01551 -0.02679 0.14063 -0.22897 25 7 H 1S -0.35576 0.25196 -0.00715 -0.21554 -0.04406 26 8 H 1S -0.01299 -0.05234 0.05533 0.00017 -0.00994 27 9 H 1S -0.07106 -0.05122 -0.06734 -0.03145 0.02019 28 10 H 1S 0.38706 -0.23812 -0.02681 0.04811 0.19353 29 11 H 1S 0.00674 0.09581 -0.18414 0.02908 -0.13449 30 12 H 1S 0.35017 0.50435 -0.01324 -0.19206 0.18571 31 13 H 1S 0.17963 -0.00026 -0.37897 0.10396 -0.27270 32 14 C 1S 0.19485 -0.19943 0.07940 -0.43600 -0.21760 33 1PX 0.01799 0.03349 -0.04915 0.01998 0.05065 34 1PY 0.07416 -0.04683 -0.02892 0.08514 0.11577 35 1PZ 0.02295 0.06355 -0.05417 0.31319 0.11899 36 15 H 1S -0.08480 0.17416 -0.11660 0.53458 0.27216 37 16 H 1S -0.16620 0.14185 -0.01845 0.26128 0.06393 38 17 C 1S -0.09069 0.05859 -0.04857 -0.01983 0.00138 39 1PX -0.05137 0.05073 0.00192 0.02989 0.00930 40 1PY 0.00870 -0.00606 0.00538 -0.03988 -0.05731 41 1PZ 0.04313 -0.06401 0.01292 -0.08263 -0.03199 42 18 H 1S 0.03073 -0.00186 0.01743 0.05467 0.01571 43 19 H 1S 0.05759 -0.04586 0.02608 0.00406 0.02034 44 20 Li 1S -0.00602 0.00903 -0.00125 -0.00746 0.00319 45 1PX -0.00094 0.00456 -0.00145 -0.00117 -0.00178 46 1PY 0.00027 -0.00002 -0.00048 -0.00050 0.00067 47 1PZ 0.00242 -0.00284 -0.00032 0.00202 -0.00071 46 47 V V Eigenvalues -- 0.29848 0.33358 1 1 C 1S 0.60338 0.10467 2 1PX 0.23340 -0.01962 3 1PY -0.06723 -0.16197 4 1PZ 0.08006 0.05810 5 2 C 1S -0.05231 -0.50498 6 1PX -0.09232 -0.31263 7 1PY -0.24132 0.29820 8 1PZ 0.13287 -0.05487 9 3 C 1S 0.00138 -0.00497 10 1PX 0.00475 0.00162 11 1PY 0.00614 0.00443 12 1PZ -0.00135 0.00075 13 4 C 1S -0.00890 0.03463 14 1PX -0.03593 0.19861 15 1PY 0.09616 0.00166 16 1PZ -0.02849 0.12662 17 5 C 1S 0.00913 0.00668 18 1PX 0.01765 -0.01407 19 1PY -0.00653 0.01015 20 1PZ -0.00605 0.00124 21 6 C 1S -0.04464 0.10363 22 1PX -0.02621 0.04722 23 1PY -0.01207 -0.05188 24 1PZ -0.00043 -0.01636 25 7 H 1S -0.46811 -0.06933 26 8 H 1S -0.00103 0.00030 27 9 H 1S 0.00522 -0.00820 28 10 H 1S -0.45317 -0.02533 29 11 H 1S -0.11009 0.65388 30 12 H 1S 0.07185 -0.04062 31 13 H 1S 0.01332 -0.05995 32 14 C 1S 0.00193 0.03003 33 1PX -0.09490 0.03212 34 1PY 0.06460 0.01513 35 1PZ -0.08480 -0.00092 36 15 H 1S -0.05195 -0.00416 37 16 H 1S 0.00077 -0.02840 38 17 C 1S -0.03349 0.00037 39 1PX -0.00164 -0.00456 40 1PY -0.01746 0.00455 41 1PZ 0.02657 -0.00167 42 18 H 1S 0.01913 -0.00012 43 19 H 1S 0.03173 -0.00332 44 20 Li 1S -0.00205 0.00275 45 1PX -0.00151 -0.00119 46 1PY 0.00227 0.00013 47 1PZ 0.00221 0.00184 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.07421 2 1PX 0.03710 1.01223 3 1PY -0.00981 0.02174 1.01003 4 1PZ 0.00839 -0.02558 0.05608 1.04062 5 2 C 1S 0.22042 -0.28685 -0.32415 0.17692 1.17590 6 1PX 0.21367 -0.14707 -0.30506 0.16378 -0.16658 7 1PY 0.33796 -0.37470 -0.34846 0.24061 0.10392 8 1PZ -0.16342 0.15859 0.21326 -0.02341 0.25348 9 3 C 1S 0.00276 -0.00235 0.00061 0.00061 -0.00682 10 1PX -0.00368 0.00619 0.01121 -0.00504 0.00751 11 1PY 0.00533 -0.00481 0.00264 -0.00022 -0.00351 12 1PZ -0.02068 0.02416 0.01732 -0.00869 0.01314 13 4 C 1S -0.00583 0.00136 0.00810 0.00470 0.24655 14 1PX 0.01606 -0.03073 -0.02511 0.00784 0.19188 15 1PY 0.01857 -0.03234 -0.03076 0.00187 0.18203 16 1PZ -0.01899 0.04495 0.04602 -0.00888 0.35864 17 5 C 1S -0.00115 -0.00092 0.00129 -0.00074 -0.01697 18 1PX 0.00221 -0.00483 -0.00187 0.00128 -0.01288 19 1PY -0.00220 0.00321 0.00266 -0.00230 0.01806 20 1PZ 0.00816 -0.01054 -0.00198 0.00212 -0.01852 21 6 C 1S 0.00076 0.00056 -0.00678 0.00187 -0.01299 22 1PX -0.02524 0.03168 0.02974 -0.01382 0.01070 23 1PY -0.03893 0.04569 0.05414 -0.02218 0.03784 24 1PZ 0.04003 -0.04645 -0.05783 0.02588 -0.05469 25 7 H 1S 0.51182 0.57095 -0.35900 -0.51001 0.02589 26 8 H 1S 0.00020 0.00026 -0.00285 -0.00008 -0.00210 27 9 H 1S -0.00389 0.00517 0.00731 -0.00333 0.00859 28 10 H 1S 0.50661 0.38332 0.42261 0.63209 -0.01461 29 11 H 1S -0.00891 0.01084 -0.01427 0.00738 0.53143 30 12 H 1S 0.01179 -0.02006 -0.01354 0.00760 0.00750 31 13 H 1S 0.00231 -0.00263 0.00222 0.00002 0.04704 32 14 C 1S 0.20278 -0.25769 0.28693 -0.22969 -0.00691 33 1PX 0.21203 -0.14530 0.26396 -0.22887 0.00434 34 1PY -0.28718 0.29506 -0.25789 0.28480 0.00894 35 1PZ 0.25197 -0.26068 0.30164 -0.16838 0.00010 36 15 H 1S 0.00303 -0.00290 0.00303 0.00240 -0.00842 37 16 H 1S -0.00755 0.00630 -0.00730 0.00569 0.03895 38 17 C 1S -0.00770 0.00679 -0.01112 -0.01401 -0.01322 39 1PX -0.00615 0.00811 -0.01509 -0.00304 -0.00685 40 1PY 0.00473 -0.00725 0.01116 -0.00829 0.00407 41 1PZ -0.01372 -0.01533 -0.00263 0.00673 -0.00294 42 18 H 1S -0.01283 0.00865 -0.01813 0.02442 -0.00328 43 19 H 1S 0.03230 -0.03266 0.03682 -0.02775 0.00898 44 20 Li 1S 0.00260 0.01539 0.00789 -0.01356 0.21363 45 1PX -0.00061 0.00062 0.00088 -0.00073 0.00970 46 1PY 0.00065 -0.00096 -0.00127 0.00102 -0.00314 47 1PZ 0.00077 -0.00066 -0.00127 0.00059 -0.00828 6 7 8 9 10 6 1PX 1.22032 7 1PY -0.20262 1.10155 8 1PZ -0.25000 0.15078 1.25753 9 3 C 1S 0.01049 -0.00459 -0.01548 1.11014 10 1PX -0.01401 0.00835 0.01004 -0.01527 1.03045 11 1PY 0.01183 -0.00170 -0.00020 0.03442 -0.02216 12 1PZ -0.03709 0.00733 0.02938 0.02092 0.00398 13 4 C 1S -0.28245 -0.20320 -0.34783 -0.00436 -0.01037 14 1PX -0.06160 -0.19690 -0.38870 -0.01022 0.03488 15 1PY -0.12643 -0.06847 -0.33369 -0.01897 0.02257 16 1PZ -0.42660 -0.22330 -0.18159 0.02012 -0.03255 17 5 C 1S 0.01808 0.00422 0.00571 0.32935 -0.11070 18 1PX 0.01544 0.00672 0.00304 0.19003 0.11151 19 1PY -0.02695 -0.00284 0.00148 0.46333 -0.22021 20 1PZ 0.03715 -0.01787 -0.04808 0.12059 0.13194 21 6 C 1S 0.03110 -0.01554 -0.01189 0.00245 -0.00542 22 1PX -0.01582 0.01253 0.06854 -0.00845 0.00921 23 1PY -0.08424 0.02013 0.07016 -0.01670 0.01705 24 1PZ 0.08890 -0.01506 -0.08496 -0.00136 -0.02108 25 7 H 1S -0.04384 0.02064 0.04006 -0.00182 0.00159 26 8 H 1S 0.00026 0.00150 0.00337 0.55061 -0.56667 27 9 H 1S -0.01236 0.00197 0.00942 -0.02689 -0.00037 28 10 H 1S 0.01794 -0.01001 -0.01265 -0.00062 0.00112 29 11 H 1S 0.49716 -0.55819 0.37210 0.00158 0.00307 30 12 H 1S -0.01886 0.04592 0.06422 -0.00063 0.00698 31 13 H 1S -0.05044 -0.03039 -0.05478 0.03463 0.00767 32 14 C 1S 0.01491 -0.01445 -0.00022 -0.00093 -0.00920 33 1PX 0.01365 -0.01630 0.00536 0.01244 0.02260 34 1PY 0.00208 0.02114 -0.00302 0.01409 0.00362 35 1PZ 0.00641 -0.01444 -0.00677 0.00695 -0.00593 36 15 H 1S -0.00606 -0.00925 0.00485 -0.01820 -0.02292 37 16 H 1S 0.02467 0.04996 -0.02152 0.03890 0.05253 38 17 C 1S 0.00164 -0.01410 -0.00609 0.23695 0.39912 39 1PX -0.00387 -0.00849 0.00322 -0.42217 -0.52838 40 1PY 0.00737 0.00198 -0.00064 -0.25969 -0.37168 41 1PZ 0.01305 0.00215 -0.01274 0.01027 0.02964 42 18 H 1S 0.00408 0.00305 -0.00502 -0.00661 -0.00011 43 19 H 1S -0.00756 0.00661 0.00752 -0.00922 -0.01492 44 20 Li 1S -0.27653 0.16030 0.31711 0.03381 0.02207 45 1PX -0.01309 0.00792 0.01729 -0.00102 -0.00007 46 1PY 0.00460 -0.00056 -0.00573 0.00110 0.00044 47 1PZ 0.01337 -0.00680 -0.01296 -0.00072 -0.00153 11 12 13 14 15 11 1PY 1.01630 12 1PZ -0.00845 1.09122 13 4 C 1S 0.01490 -0.03528 1.11605 14 1PX -0.02272 0.11946 0.05127 0.91907 15 1PY -0.00040 0.08232 -0.02959 -0.03876 0.95663 16 1PZ 0.00829 -0.11316 0.00926 0.06039 0.08819 17 5 C 1S -0.47712 -0.14270 -0.00045 0.01012 -0.00280 18 1PX -0.28474 0.10025 -0.00489 -0.00632 -0.01107 19 1PY -0.40241 -0.41388 -0.00088 -0.00251 0.00770 20 1PZ -0.40444 0.77602 0.00504 -0.03411 0.00202 21 6 C 1S 0.00822 0.00932 0.32502 -0.45817 0.18960 22 1PX -0.01029 0.00410 0.44958 -0.30877 0.42327 23 1PY 0.01329 0.04483 -0.14717 0.39169 0.31547 24 1PZ 0.04151 -0.08019 0.16533 -0.42025 -0.21973 25 7 H 1S -0.00247 0.00853 -0.00504 -0.01832 -0.01503 26 8 H 1S 0.50002 0.30953 0.00232 0.00259 0.00397 27 9 H 1S 0.02812 0.00137 0.03144 -0.00586 0.05571 28 10 H 1S -0.00134 0.00440 0.03994 0.02731 0.01908 29 11 H 1S 0.00074 0.00236 -0.00989 0.00688 -0.01704 30 12 H 1S -0.00416 0.02026 0.56413 0.31218 -0.66604 31 13 H 1S -0.06370 0.05568 -0.00583 0.00758 -0.00449 32 14 C 1S 0.00472 0.00225 -0.01412 -0.00405 -0.00804 33 1PX 0.01053 -0.00098 -0.00383 -0.00376 -0.00495 34 1PY 0.00886 0.00772 0.01116 0.00883 0.00594 35 1PZ 0.00307 -0.00231 -0.00161 0.00029 0.00547 36 15 H 1S -0.01347 0.00109 0.00749 0.00437 0.01496 37 16 H 1S 0.01796 -0.00320 0.00662 0.00531 0.01055 38 17 C 1S 0.15733 -0.04925 -0.00102 -0.00222 -0.00078 39 1PX -0.27269 0.07648 -0.00074 -0.00356 -0.00619 40 1PY -0.06534 0.01751 -0.00118 0.00646 0.00167 41 1PZ -0.00794 0.13204 0.00357 -0.00670 -0.00360 42 18 H 1S -0.01133 0.03163 0.00545 -0.01695 -0.01214 43 19 H 1S 0.01389 -0.02452 -0.00430 0.01136 0.00763 44 20 Li 1S -0.03562 0.11213 0.00941 -0.03489 -0.03652 45 1PX 0.00128 -0.00309 -0.00097 -0.00322 -0.00283 46 1PY -0.00108 0.00335 -0.00028 0.00122 0.00102 47 1PZ 0.00288 -0.00609 0.00014 0.00155 0.00089 16 17 18 19 20 16 1PZ 0.91336 17 5 C 1S -0.01683 1.10003 18 1PX 0.01724 -0.04087 1.02536 19 1PY 0.00089 -0.02500 0.00333 0.97107 20 1PZ 0.02121 0.00793 -0.02003 0.00182 0.96687 21 6 C 1S -0.14524 0.26978 0.27423 -0.33679 -0.18274 22 1PX -0.43540 -0.21821 -0.11241 0.27677 0.10639 23 1PY -0.25348 0.38180 0.33592 -0.30678 -0.31423 24 1PZ 0.41843 0.19870 0.18174 -0.27430 0.10215 25 7 H 1S 0.01085 -0.00193 -0.00181 0.00140 -0.01018 26 8 H 1S -0.00397 -0.02028 -0.01322 -0.01058 -0.01760 27 9 H 1S -0.05762 0.55232 -0.78600 -0.18195 0.11147 28 10 H 1S 0.04511 -0.00125 -0.00163 0.00181 0.00258 29 11 H 1S 0.00852 0.00596 0.00477 -0.00419 0.00520 30 12 H 1S -0.33147 0.05285 0.04610 -0.05300 -0.04141 31 13 H 1S 0.00819 -0.01831 -0.02228 0.01750 -0.02631 32 14 C 1S -0.00577 -0.01323 -0.00422 -0.01315 0.01061 33 1PX -0.01082 0.01465 0.00287 0.01517 -0.01273 34 1PY 0.00662 -0.00455 -0.00438 -0.00700 -0.00150 35 1PZ -0.01954 -0.00255 0.00117 -0.01076 -0.00020 36 15 H 1S -0.01038 0.00275 0.00600 0.00472 -0.00832 37 16 H 1S -0.00415 0.00497 0.00144 0.00255 -0.00691 38 17 C 1S 0.00029 0.00161 -0.01329 -0.00207 -0.00026 39 1PX 0.00713 0.00086 0.01217 0.02242 -0.01363 40 1PY -0.00485 0.01300 0.01295 0.00686 0.03165 41 1PZ 0.00594 0.00194 -0.01616 0.02000 -0.05957 42 18 H 1S 0.01872 0.01942 -0.01476 0.05690 -0.09070 43 19 H 1S -0.01157 0.02967 0.03295 0.00447 0.08973 44 20 Li 1S 0.02779 0.04074 0.01227 -0.02028 0.06243 45 1PX 0.00142 -0.00101 -0.00044 0.00137 -0.00491 46 1PY -0.00163 0.00027 0.00089 -0.00055 0.00327 47 1PZ -0.00248 -0.00096 -0.00129 0.00083 -0.00462 21 22 23 24 25 21 6 C 1S 1.09369 22 1PX -0.02026 1.07122 23 1PY -0.04872 0.08491 1.08883 24 1PZ -0.02893 -0.03868 -0.08906 1.15169 25 7 H 1S -0.00148 0.00829 0.01288 -0.01393 0.91793 26 8 H 1S 0.05013 -0.03259 0.06647 0.03203 0.00603 27 9 H 1S -0.01715 0.01484 -0.01638 -0.01425 0.00152 28 10 H 1S 0.00004 0.00618 0.01195 -0.01216 0.00065 29 11 H 1S 0.03966 0.05856 0.00750 -0.00892 -0.01271 30 12 H 1S -0.03559 -0.01890 0.01859 -0.03240 0.01380 31 13 H 1S 0.55877 -0.39664 -0.38843 -0.58396 -0.00181 32 14 C 1S -0.00330 -0.00787 -0.00981 0.01369 -0.01873 33 1PX 0.00133 0.00242 -0.00686 -0.00068 0.00142 34 1PY 0.00161 0.00019 0.00541 -0.00897 0.00805 35 1PZ 0.00970 0.00991 0.01061 -0.00694 -0.01981 36 15 H 1S 0.00946 0.01382 0.02012 -0.01324 -0.00915 37 16 H 1S 0.00218 0.00101 -0.00389 0.00396 -0.00218 38 17 C 1S -0.01047 0.00481 -0.01452 -0.00324 0.04000 39 1PX 0.01184 -0.00362 0.01921 0.00198 0.04743 40 1PY 0.00953 -0.00561 0.01163 0.00262 -0.03265 41 1PZ 0.00045 -0.00164 -0.00149 0.00476 -0.02761 42 18 H 1S -0.00010 -0.00254 -0.00447 0.01128 0.00608 43 19 H 1S 0.00236 0.00123 0.00513 -0.00896 -0.01073 44 20 Li 1S 0.00203 0.01729 0.05370 -0.04517 0.05690 45 1PX -0.00079 0.00117 0.00217 -0.00268 0.00224 46 1PY 0.00020 -0.00023 -0.00047 0.00020 -0.00089 47 1PZ 0.00062 -0.00048 -0.00163 0.00155 -0.00169 26 27 28 29 30 26 8 H 1S 0.89298 27 9 H 1S -0.02695 0.90214 28 10 H 1S -0.00182 0.00177 0.91892 29 11 H 1S -0.00130 0.00424 -0.00261 0.91210 30 12 H 1S 0.01007 -0.01135 -0.00700 -0.01901 0.92176 31 13 H 1S -0.01198 -0.00736 0.00749 -0.00922 -0.02250 32 14 C 1S 0.03674 0.00345 -0.00296 0.03890 0.00169 33 1PX -0.04942 -0.00232 -0.01810 0.03083 -0.00165 34 1PY 0.02299 0.00121 0.00861 -0.04142 -0.00167 35 1PZ 0.03290 -0.00012 -0.01304 0.03730 0.00007 36 15 H 1S 0.00744 -0.00085 0.06555 0.00538 0.00497 37 16 H 1S -0.01224 0.00457 -0.00947 -0.01067 -0.00032 38 17 C 1S -0.01961 0.04757 -0.01071 0.00525 -0.00287 39 1PX 0.02122 -0.07071 -0.01096 0.00096 0.00254 40 1PY 0.01438 -0.04943 0.00408 -0.00249 0.00163 41 1PZ 0.00067 0.00013 0.00345 -0.00035 -0.00326 42 18 H 1S 0.00258 -0.00564 0.01864 -0.00231 -0.00286 43 19 H 1S -0.00959 -0.01030 0.00260 0.00162 0.00274 44 20 Li 1S 0.02419 0.02904 -0.01017 0.00614 0.05401 45 1PX -0.00050 -0.00049 -0.00090 0.00063 0.00198 46 1PY 0.00065 -0.00020 0.00029 -0.00111 -0.00043 47 1PZ -0.00003 -0.00044 0.00046 0.00106 -0.00113 31 32 33 34 35 31 13 H 1S 0.86469 32 14 C 1S -0.00085 1.08726 33 1PX -0.00308 0.02372 1.03212 34 1PY 0.00080 -0.01157 0.05837 1.06953 35 1PZ -0.00235 -0.03698 0.05427 0.01492 1.07207 36 15 H 1S 0.00564 0.50302 -0.34963 -0.40814 -0.65254 37 16 H 1S -0.00149 0.50653 0.52891 0.60244 -0.28102 38 17 C 1S 0.00246 0.20478 -0.32872 0.18308 0.24609 39 1PX -0.00233 0.30237 -0.32393 0.25224 0.31087 40 1PY 0.00036 -0.22645 0.29426 -0.09658 -0.22287 41 1PZ -0.00591 -0.21997 0.31052 -0.18543 -0.15286 42 18 H 1S -0.00702 0.00682 -0.00359 -0.00927 -0.00784 43 19 H 1S 0.00973 -0.00673 0.00376 -0.00417 -0.00712 44 20 Li 1S 0.00653 -0.00211 -0.00780 0.00362 -0.00563 45 1PX -0.00033 -0.00036 0.00006 0.00001 -0.00035 46 1PY 0.00033 -0.00004 -0.00003 0.00016 -0.00023 47 1PZ -0.00026 0.00032 0.00017 -0.00009 0.00039 36 37 38 39 40 36 15 H 1S 0.85543 37 16 H 1S 0.01559 0.90035 38 17 C 1S 0.00550 -0.01610 1.07559 39 1PX -0.01186 0.00027 0.02473 0.98500 40 1PY -0.00563 0.01518 0.03605 -0.03061 1.04957 41 1PZ 0.00119 0.01083 0.00509 0.02302 -0.01670 42 18 H 1S 0.06028 0.00897 0.49818 0.27366 0.12219 43 19 H 1S 0.01104 -0.01834 0.50101 -0.13650 0.75294 44 20 Li 1S 0.00466 0.00108 0.01984 0.00039 -0.00970 45 1PX 0.00007 -0.00001 -0.00004 0.00011 -0.00012 46 1PY 0.00012 0.00026 0.00053 0.00017 -0.00023 47 1PZ -0.00007 0.00005 0.00002 0.00007 0.00010 41 42 43 44 45 41 1PZ 1.09289 42 18 H 1S 0.79332 0.88966 43 19 H 1S -0.36560 0.01509 0.88847 44 20 Li 1S 0.01919 0.02023 0.00584 0.15642 45 1PX 0.00028 0.00059 -0.00019 0.00673 0.00038 46 1PY 0.00172 0.00128 -0.00038 -0.00182 -0.00013 47 1PZ -0.00013 0.00012 -0.00042 -0.00673 -0.00028 46 47 46 1PY 0.00006 47 1PZ 0.00007 0.00030 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.07421 2 1PX 0.00000 1.01223 3 1PY 0.00000 0.00000 1.01003 4 1PZ 0.00000 0.00000 0.00000 1.04062 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.17590 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.22032 7 1PY 0.00000 1.10155 8 1PZ 0.00000 0.00000 1.25753 9 3 C 1S 0.00000 0.00000 0.00000 1.11014 10 1PX 0.00000 0.00000 0.00000 0.00000 1.03045 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.01630 12 1PZ 0.00000 1.09122 13 4 C 1S 0.00000 0.00000 1.11605 14 1PX 0.00000 0.00000 0.00000 0.91907 15 1PY 0.00000 0.00000 0.00000 0.00000 0.95663 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.91336 17 5 C 1S 0.00000 1.10003 18 1PX 0.00000 0.00000 1.02536 19 1PY 0.00000 0.00000 0.00000 0.97107 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.96687 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.09369 22 1PX 0.00000 1.07122 23 1PY 0.00000 0.00000 1.08883 24 1PZ 0.00000 0.00000 0.00000 1.15169 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.91793 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.89298 27 9 H 1S 0.00000 0.90214 28 10 H 1S 0.00000 0.00000 0.91892 29 11 H 1S 0.00000 0.00000 0.00000 0.91210 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.92176 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.86469 32 14 C 1S 0.00000 1.08726 33 1PX 0.00000 0.00000 1.03212 34 1PY 0.00000 0.00000 0.00000 1.06953 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07207 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.85543 37 16 H 1S 0.00000 0.90035 38 17 C 1S 0.00000 0.00000 1.07559 39 1PX 0.00000 0.00000 0.00000 0.98500 40 1PY 0.00000 0.00000 0.00000 0.00000 1.04957 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.09289 42 18 H 1S 0.00000 0.88966 43 19 H 1S 0.00000 0.00000 0.88847 44 20 Li 1S 0.00000 0.00000 0.00000 0.15642 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00038 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00006 47 1PZ 0.00000 0.00030 Gross orbital populations: 1 1 1 C 1S 1.07421 2 1PX 1.01223 3 1PY 1.01003 4 1PZ 1.04062 5 2 C 1S 1.17590 6 1PX 1.22032 7 1PY 1.10155 8 1PZ 1.25753 9 3 C 1S 1.11014 10 1PX 1.03045 11 1PY 1.01630 12 1PZ 1.09122 13 4 C 1S 1.11605 14 1PX 0.91907 15 1PY 0.95663 16 1PZ 0.91336 17 5 C 1S 1.10003 18 1PX 1.02536 19 1PY 0.97107 20 1PZ 0.96687 21 6 C 1S 1.09369 22 1PX 1.07122 23 1PY 1.08883 24 1PZ 1.15169 25 7 H 1S 0.91793 26 8 H 1S 0.89298 27 9 H 1S 0.90214 28 10 H 1S 0.91892 29 11 H 1S 0.91210 30 12 H 1S 0.92176 31 13 H 1S 0.86469 32 14 C 1S 1.08726 33 1PX 1.03212 34 1PY 1.06953 35 1PZ 1.07207 36 15 H 1S 0.85543 37 16 H 1S 0.90035 38 17 C 1S 1.07559 39 1PX 0.98500 40 1PY 1.04957 41 1PZ 1.09289 42 18 H 1S 0.88966 43 19 H 1S 0.88847 44 20 Li 1S 0.15642 45 1PX 0.00038 46 1PY 0.00006 47 1PZ 0.00030 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.137099 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.755303 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.248116 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.905110 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.063324 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.405437 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.917932 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.892983 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.902140 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.918923 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.912096 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.921763 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.864691 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.260970 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.855428 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.900348 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.203050 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.889655 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.888472 0.000000 20 Li 0.000000 0.157159 Mulliken charges: 1 1 C -0.137099 2 C -0.755303 3 C -0.248116 4 C 0.094890 5 C -0.063324 6 C -0.405437 7 H 0.082068 8 H 0.107017 9 H 0.097860 10 H 0.081077 11 H 0.087904 12 H 0.078237 13 H 0.135309 14 C -0.260970 15 H 0.144572 16 H 0.099652 17 C -0.203050 18 H 0.110345 19 H 0.111528 20 Li 0.842841 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.026047 2 C -0.667399 3 C -0.141099 4 C 0.173127 5 C 0.034535 6 C -0.270129 14 C -0.016746 17 C 0.018823 20 Li 0.842841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.8940 Y= 0.4918 Z= 8.0191 Tot= 8.9281 N-N= 2.169789143348D+02 E-N=-3.819801000520D+02 KE=-2.742978350537D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.016571 -1.094268 2 O -0.943794 -1.015612 3 O -0.925208 -1.003121 4 O -0.831135 -0.893782 5 O -0.788772 -0.873238 6 O -0.686614 -0.757813 7 O -0.647226 -0.721358 8 O -0.587040 -0.631615 9 O -0.555000 -0.619836 10 O -0.510443 -0.561381 11 O -0.500595 -0.568297 12 O -0.493669 -0.556978 13 O -0.464487 -0.518441 14 O -0.441102 -0.491870 15 O -0.424098 -0.480170 16 O -0.390156 -0.467699 17 O -0.385263 -0.441757 18 O -0.366042 -0.446200 19 O -0.355293 -0.435647 20 O -0.347862 -0.420234 21 O -0.290531 -0.371556 22 O -0.213589 -0.344020 23 V 0.051449 -0.226122 24 V 0.064839 -0.265218 25 V 0.116569 -0.252120 26 V 0.178053 0.574381 27 V 0.178444 0.574156 28 V 0.182843 0.563832 29 V 0.187872 -0.199393 30 V 0.200575 -0.208849 31 V 0.211975 -0.196650 32 V 0.218431 -0.218344 33 V 0.236250 -0.229880 34 V 0.242045 -0.216047 35 V 0.243324 -0.234194 36 V 0.247314 -0.207040 37 V 0.248735 -0.192140 38 V 0.259690 -0.234634 39 V 0.264947 -0.216686 40 V 0.272971 -0.198818 41 V 0.274762 -0.234617 42 V 0.279583 -0.230748 43 V 0.286372 -0.204695 44 V 0.289099 -0.234541 45 V 0.294933 -0.196259 46 V 0.298477 -0.244099 47 V 0.333584 -0.233993 Total kinetic energy from orbitals=-2.742978350537D+01 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 -0.016062812 0.011333928 -0.020489423 2 6 -0.002594292 0.019570338 0.013742656 3 6 -0.001078851 -0.002355424 -0.008021827 4 6 0.025739943 -0.028870576 -0.031448831 5 6 0.004987787 0.007827632 0.002563045 6 6 -0.017419340 -0.000080419 0.002662266 7 1 -0.000635676 0.000192420 -0.000165269 8 1 0.000406572 -0.000069608 0.001670844 9 1 -0.000731703 -0.000613261 0.001539237 10 1 -0.000941666 0.000849098 0.000451590 11 1 -0.010279106 -0.008617557 0.001354469 12 1 -0.002354874 0.004019866 -0.002211979 13 1 0.000439063 -0.002021036 -0.001618765 14 6 0.000686867 -0.002072466 0.001719651 15 1 -0.000111957 0.000365293 -0.001083875 16 1 -0.000746749 -0.000031447 -0.000016521 17 6 -0.000124391 -0.001729615 -0.001098650 18 1 0.000866836 0.000378819 0.001535418 19 1 -0.000097741 0.000430457 0.000309157 20 3 0.020052089 0.001493559 0.038606807 ------------------------------------------------------------------- Cartesian Forces: Max 0.038606807 RMS 0.010392471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042671214 RMS 0.007003228 Search for a local minimum. Step number 1 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00379 0.00700 0.01304 0.01514 0.01613 Eigenvalues --- 0.01797 0.02056 0.02228 0.02409 0.02461 Eigenvalues --- 0.03258 0.03490 0.04285 0.04631 0.04806 Eigenvalues --- 0.04931 0.05534 0.06763 0.07841 0.08366 Eigenvalues --- 0.08498 0.10095 0.10295 0.11734 0.12683 Eigenvalues --- 0.14409 0.15984 0.15995 0.16000 0.16000 Eigenvalues --- 0.17793 0.19389 0.20199 0.21987 0.22090 Eigenvalues --- 0.27858 0.28212 0.28746 0.31351 0.32251 Eigenvalues --- 0.32276 0.32305 0.32756 0.32839 0.32862 Eigenvalues --- 0.32946 0.32973 0.33735 0.33769 0.34261 Eigenvalues --- 0.34824 0.35613 0.55407 0.55740 RFO step: Lambda=-4.24474797D-02 EMin= 3.78813722D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.448 Iteration 1 RMS(Cart)= 0.03730210 RMS(Int)= 0.00903807 Iteration 2 RMS(Cart)= 0.00856870 RMS(Int)= 0.00010687 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00010686 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90657 -0.02321 0.00000 -0.03324 -0.03320 2.87337 R2 2.09295 -0.00050 0.00000 -0.00060 -0.00060 2.09235 R3 2.09098 -0.00123 0.00000 -0.00148 -0.00148 2.08950 R4 2.90112 0.00061 0.00000 0.00063 0.00062 2.90173 R5 2.83079 -0.03669 0.00000 -0.04613 -0.04608 2.78471 R6 2.09146 -0.01263 0.00000 -0.01522 -0.01522 2.07624 R7 5.24481 -0.04267 0.00000 -0.28740 -0.28740 4.95741 R8 2.52991 0.00109 0.00000 0.00183 0.00179 2.53169 R9 2.07721 -0.00096 0.00000 -0.00113 -0.00113 2.07608 R10 2.83115 -0.00122 0.00000 0.00008 0.00003 2.83119 R11 2.53100 0.01335 0.00000 0.00936 0.00940 2.54040 R12 2.05961 0.00087 0.00000 0.00100 0.00100 2.06061 R13 2.76700 -0.00635 0.00000 -0.00636 -0.00636 2.76064 R14 2.07779 0.00005 0.00000 0.00006 0.00006 2.07785 R15 2.06891 -0.00247 0.00000 -0.00288 -0.00288 2.06604 R16 2.09483 -0.00055 0.00000 -0.00066 -0.00066 2.09417 R17 2.09334 -0.00033 0.00000 -0.00040 -0.00040 2.09294 R18 2.89646 0.00098 0.00000 0.00121 0.00120 2.89766 R19 2.10342 -0.00116 0.00000 -0.00142 -0.00142 2.10199 R20 2.10387 -0.00020 0.00000 -0.00024 -0.00024 2.10362 A1 1.91083 -0.00296 0.00000 -0.00386 -0.00390 1.90693 A2 1.90456 0.00260 0.00000 0.00219 0.00214 1.90670 A3 1.97150 -0.00001 0.00000 0.00048 0.00062 1.97212 A4 1.85097 0.00023 0.00000 0.00114 0.00117 1.85214 A5 1.90236 0.00230 0.00000 0.00643 0.00640 1.90876 A6 1.91974 -0.00218 0.00000 -0.00637 -0.00641 1.91333 A7 1.92821 0.01406 0.00000 0.02380 0.02347 1.95168 A8 1.91699 -0.00061 0.00000 0.01263 0.01218 1.92917 A9 2.12151 -0.01048 0.00000 -0.03327 -0.03324 2.08827 A10 1.93207 -0.00112 0.00000 0.01227 0.01166 1.94373 A11 1.82176 -0.00976 0.00000 -0.03196 -0.03215 1.78961 A12 1.73127 0.00691 0.00000 0.01711 0.01748 1.74875 A13 2.04853 0.00189 0.00000 0.00251 0.00256 2.05109 A14 2.29882 -0.00311 0.00000 -0.00360 -0.00372 2.29510 A15 1.93583 0.00123 0.00000 0.00106 0.00111 1.93694 A16 2.16747 0.00274 0.00000 0.00267 0.00271 2.17019 A17 2.00742 0.00044 0.00000 0.00305 0.00293 2.01035 A18 2.10780 -0.00313 0.00000 -0.00511 -0.00522 2.10258 A19 2.27683 0.00118 0.00000 0.00249 0.00243 2.27926 A20 2.05770 -0.00084 0.00000 -0.00184 -0.00181 2.05589 A21 1.94863 -0.00033 0.00000 -0.00065 -0.00062 1.94801 A22 2.21070 -0.00244 0.00000 -0.00333 -0.00330 2.20740 A23 2.09314 0.00230 0.00000 0.00368 0.00365 2.09679 A24 1.97826 0.00007 0.00000 -0.00072 -0.00075 1.97752 A25 1.91907 -0.00167 0.00000 -0.00043 -0.00042 1.91865 A26 1.89799 0.00338 0.00000 0.00491 0.00488 1.90287 A27 1.98185 -0.00242 0.00000 -0.00712 -0.00712 1.97473 A28 1.84283 -0.00015 0.00000 0.00129 0.00129 1.84412 A29 1.91293 0.00339 0.00000 0.00558 0.00557 1.91850 A30 1.90387 -0.00239 0.00000 -0.00366 -0.00365 1.90022 A31 2.05864 0.00277 0.00000 0.00219 0.00209 2.06072 A32 1.88281 -0.00155 0.00000 0.00063 0.00068 1.88349 A33 1.87870 0.00069 0.00000 0.00079 0.00081 1.87952 A34 1.90793 -0.00105 0.00000 -0.00398 -0.00395 1.90398 A35 1.88756 -0.00165 0.00000 -0.00065 -0.00063 1.88693 A36 1.83558 0.00065 0.00000 0.00101 0.00099 1.83658 D1 -1.20811 -0.00406 0.00000 -0.01584 -0.01588 -1.22399 D2 0.92816 0.00346 0.00000 0.02387 0.02403 0.95219 D3 2.93335 0.00517 0.00000 0.03506 0.03492 2.96826 D4 3.05634 -0.00415 0.00000 -0.01629 -0.01632 3.04002 D5 -1.09057 0.00336 0.00000 0.02342 0.02360 -1.06698 D6 0.91461 0.00508 0.00000 0.03460 0.03448 0.94909 D7 0.91524 -0.00324 0.00000 -0.01005 -0.01007 0.90517 D8 3.05152 0.00428 0.00000 0.02966 0.02985 3.08136 D9 -1.22649 0.00599 0.00000 0.04085 0.04073 -1.18575 D10 -1.12612 0.00333 0.00000 0.01162 0.01161 -1.11452 D11 -3.13598 0.00252 0.00000 0.00756 0.00754 -3.12844 D12 1.02418 0.00475 0.00000 0.01346 0.01345 1.03764 D13 1.00200 0.00118 0.00000 0.01161 0.01162 1.01362 D14 -1.00786 0.00038 0.00000 0.00755 0.00756 -1.00030 D15 -3.13088 0.00260 0.00000 0.01345 0.01347 -3.11741 D16 3.02445 0.00156 0.00000 0.01310 0.01308 3.03753 D17 1.01460 0.00076 0.00000 0.00904 0.00902 1.02361 D18 -1.10842 0.00298 0.00000 0.01493 0.01493 -1.09350 D19 -1.50532 0.00349 0.00000 0.00854 0.00859 -1.49672 D20 1.60261 0.00519 0.00000 0.02943 0.02956 1.63217 D21 2.65045 -0.00450 0.00000 -0.03183 -0.03206 2.61840 D22 -0.52481 -0.00280 0.00000 -0.01094 -0.01109 -0.53589 D23 0.80293 -0.00736 0.00000 -0.04091 -0.04092 0.76201 D24 -2.37233 -0.00567 0.00000 -0.02003 -0.01996 -2.39228 D25 -3.13808 0.00086 0.00000 -0.00240 -0.00239 -3.14047 D26 0.01159 -0.00061 0.00000 -0.00170 -0.00168 0.00991 D27 0.00680 0.00048 0.00000 0.00659 0.00662 0.01343 D28 -3.12671 -0.00100 0.00000 0.00728 0.00733 -3.11938 D29 0.18759 0.00102 0.00000 -0.00406 -0.00407 0.18352 D30 -1.98316 0.00170 0.00000 -0.00085 -0.00085 -1.98402 D31 2.32737 0.00136 0.00000 -0.00271 -0.00273 2.32464 D32 -2.95088 0.00065 0.00000 0.00447 0.00449 -2.94639 D33 1.16155 0.00133 0.00000 0.00769 0.00770 1.16926 D34 -0.81110 0.00100 0.00000 0.00583 0.00583 -0.80527 D35 -0.08470 -0.00476 0.00000 -0.00920 -0.00920 -0.09390 D36 3.11036 -0.00303 0.00000 -0.00009 -0.00006 3.11030 D37 3.09240 -0.00662 0.00000 -0.03139 -0.03137 3.06103 D38 0.00427 -0.00489 0.00000 -0.02228 -0.02224 -0.01797 D39 0.80785 -0.00319 0.00000 -0.00540 -0.00535 0.80250 D40 -2.38421 -0.00476 0.00000 -0.01387 -0.01383 -2.39803 D41 -2.34143 -0.00179 0.00000 -0.00606 -0.00603 -2.34745 D42 0.74970 -0.00336 0.00000 -0.01454 -0.01450 0.73520 D43 -1.51389 0.00311 0.00000 0.00551 0.00550 -1.50839 D44 0.64435 0.00221 0.00000 0.00461 0.00460 0.64895 D45 2.63402 0.00156 0.00000 0.00340 0.00341 2.63743 D46 0.63978 0.00177 0.00000 0.00408 0.00407 0.64385 D47 2.79801 0.00087 0.00000 0.00318 0.00317 2.80118 D48 -1.49550 0.00022 0.00000 0.00197 0.00198 -1.49352 D49 2.64956 0.00213 0.00000 0.00665 0.00663 2.65619 D50 -1.47539 0.00123 0.00000 0.00575 0.00573 -1.46966 D51 0.51428 0.00057 0.00000 0.00454 0.00454 0.51882 Item Value Threshold Converged? Maximum Force 0.042671 0.000450 NO RMS Force 0.007003 0.000300 NO Maximum Displacement 0.409462 0.001800 NO RMS Displacement 0.042639 0.001200 NO Predicted change in Energy=-1.697788D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.657420 -0.052314 0.615467 2 6 0 1.048516 1.143700 -0.099219 3 6 0 -1.697666 -0.534113 0.305569 4 6 0 0.264824 1.989473 0.818386 5 6 0 -1.905102 0.767554 0.545292 6 6 0 -1.026263 1.778627 1.127963 7 1 0 2.461435 0.296918 1.291884 8 1 0 -2.519838 -1.103930 -0.148631 9 1 0 -2.887075 1.187054 0.283059 10 1 0 2.145181 -0.710896 -0.126805 11 1 0 1.827969 1.724319 -0.611545 12 1 0 0.810694 2.822933 1.261554 13 1 0 -1.533783 2.433693 1.841136 14 6 0 0.627859 -0.857401 1.421505 15 1 0 0.213395 -0.231620 2.236790 16 1 0 1.141579 -1.700495 1.923424 17 6 0 -0.511450 -1.413482 0.558955 18 1 0 -0.101782 -1.727727 -0.426283 19 1 0 -0.880130 -2.350041 1.034482 20 3 0 -0.622475 0.756717 -2.084161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520523 0.000000 3 C 3.403640 3.243521 0.000000 4 C 2.479797 1.473603 3.237720 0.000000 5 C 3.656319 3.046431 1.339714 2.505243 0.000000 6 C 3.288943 2.492753 2.544775 1.344320 1.460867 7 H 1.107223 2.156049 4.354486 2.813191 4.454833 8 H 4.374840 4.217515 1.098616 4.273008 2.088512 9 H 4.722177 3.954351 2.092276 3.296197 1.099553 10 H 1.105716 2.154752 3.871132 3.423611 4.363750 11 H 2.165888 1.098701 4.286224 2.135049 4.023617 12 H 3.066173 2.174416 4.298318 1.090426 3.480397 13 H 4.226851 3.478122 3.345549 2.116207 2.143154 14 C 1.535532 2.548325 2.599595 2.932616 3.134346 15 H 2.178543 2.836525 2.733728 2.635862 2.889212 16 H 2.166413 3.491303 3.469757 3.950402 4.156054 17 C 2.561244 3.066899 1.498200 3.500001 2.588315 18 H 2.643301 3.110506 2.123009 3.937153 3.228366 19 H 3.448809 4.148636 2.120677 4.493216 3.318022 20 Li 3.624975 2.623349 2.921146 3.275937 2.925624 6 7 8 9 10 6 C 0.000000 7 H 3.792936 0.000000 8 H 3.488494 5.371270 0.000000 9 H 2.127544 5.515127 2.360048 0.000000 10 H 4.222584 1.768723 4.681597 5.393866 0.000000 11 H 3.342974 2.462071 5.207371 4.829142 2.503171 12 H 2.117270 3.017717 5.338663 4.160174 4.024468 13 H 1.093300 4.563907 4.176871 2.411040 5.224557 14 C 3.125849 2.170542 3.526202 4.222632 2.172784 15 H 2.609088 2.495172 3.731182 3.929709 3.089997 16 H 4.175714 2.475989 4.249150 5.220995 2.487963 17 C 3.283042 3.507235 2.151772 3.533059 2.832239 18 H 3.945233 3.690713 2.512610 4.093528 2.484446 19 H 4.132310 4.270680 2.375119 4.135638 3.631513 20 Li 3.394862 4.595606 3.287594 3.304139 3.693920 11 12 13 14 15 11 H 0.000000 12 H 2.397978 0.000000 13 H 4.221402 2.446221 0.000000 14 C 3.498405 3.688343 3.959809 0.000000 15 H 3.813864 3.261617 3.211396 1.108185 0.000000 16 H 4.315849 4.583554 4.925022 1.107537 1.765594 17 C 4.085187 4.493209 4.182094 1.533377 2.176541 18 H 3.959152 4.938615 4.950680 2.168909 3.070771 19 H 5.161746 5.447028 4.895106 2.156801 2.670028 20 Li 3.018200 4.185336 4.364710 4.056897 4.510666 16 17 18 19 20 16 H 0.000000 17 C 2.162558 0.000000 18 H 2.658535 1.112327 0.000000 19 H 2.302050 1.113190 1.768315 0.000000 20 Li 5.021008 3.421718 3.031855 4.409565 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859852 0.093439 0.094046 2 6 0 1.022429 -1.019945 0.703217 3 6 0 -1.400776 1.067268 0.162803 4 6 0 0.202010 -1.705759 -0.310724 5 6 0 -1.777983 -0.179104 -0.152012 6 6 0 -1.012881 -1.291409 -0.710160 7 1 0 2.657228 -0.350547 -0.532859 8 1 0 -2.164650 1.739415 0.577135 9 1 0 -2.829836 -0.453591 0.013152 10 1 0 2.375668 0.645086 0.901652 11 1 0 1.661301 -1.728912 1.247598 12 1 0 0.653612 -2.596866 -0.747777 13 1 0 -1.550094 -1.837571 -1.490169 14 6 0 1.032518 1.071961 -0.752047 15 1 0 0.599930 0.544076 -1.625132 16 1 0 1.705932 1.843942 -1.172994 17 6 0 -0.080238 1.764807 0.043555 18 1 0 0.287142 1.979922 1.071188 19 1 0 -0.264676 2.761921 -0.415725 20 3 0 -0.733715 -0.451474 2.567288 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0690176 1.9639204 1.4598989 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5730642699 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 0.007403 -0.003298 -0.006800 Ang= 1.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.908293846867E-01 A.U. after 14 cycles NFock= 13 Conv=0.51D-08 -V/T= 1.0033 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 -0.013015582 0.004813725 -0.016422661 2 6 -0.005026479 0.017017507 0.000781992 3 6 -0.000381323 -0.001998914 -0.008467765 4 6 0.015658370 -0.021685324 -0.022617283 5 6 0.004027719 0.006628996 0.002937699 6 6 -0.014004508 0.000975916 0.001727214 7 1 -0.000100309 -0.000495843 0.000875709 8 1 0.000071988 -0.000213543 0.001664815 9 1 -0.001310023 -0.000526050 0.001622712 10 1 0.000313898 -0.000006990 0.000016983 11 1 -0.006067588 -0.006160736 0.000057447 12 1 -0.002462205 0.004453774 -0.001279629 13 1 0.000741032 -0.001413913 -0.001279012 14 6 0.000229092 -0.002479023 0.001877592 15 1 -0.000451464 0.000218910 -0.001058322 16 1 -0.000381142 0.000245541 0.000111892 17 6 -0.000047293 -0.001514146 -0.000764641 18 1 0.000834931 -0.000467120 0.001203244 19 1 -0.000231839 0.000405509 0.000323608 20 3 0.021602724 0.002201725 0.038688408 ------------------------------------------------------------------- Cartesian Forces: Max 0.038688408 RMS 0.008611713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043358402 RMS 0.006000020 Search for a local minimum. Step number 2 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.87D-02 DEPred=-1.70D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6933D-01 Trust test= 1.10D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06248527 RMS(Int)= 0.03842976 Iteration 2 RMS(Cart)= 0.01830873 RMS(Int)= 0.01908825 Iteration 3 RMS(Cart)= 0.01824369 RMS(Int)= 0.00060567 Iteration 4 RMS(Cart)= 0.00004402 RMS(Int)= 0.00060512 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00060512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87337 -0.01286 -0.06640 0.00000 -0.06618 2.80719 R2 2.09235 0.00031 -0.00120 0.00000 -0.00120 2.09115 R3 2.08950 0.00013 -0.00297 0.00000 -0.00297 2.08653 R4 2.90173 0.00158 0.00123 0.00000 0.00117 2.90291 R5 2.78471 -0.02306 -0.09216 0.00000 -0.09191 2.69280 R6 2.07624 -0.00759 -0.03043 0.00000 -0.03043 2.04581 R7 4.95741 -0.04336 -0.57480 0.00000 -0.57480 4.38261 R8 2.53169 0.00225 0.00358 0.00000 0.00334 2.53504 R9 2.07608 -0.00063 -0.00226 0.00000 -0.00226 2.07383 R10 2.83119 -0.00012 0.00007 0.00000 -0.00021 2.83098 R11 2.54040 0.01023 0.01880 0.00000 0.01898 2.55938 R12 2.06061 0.00165 0.00199 0.00000 0.00199 2.06260 R13 2.76064 -0.00452 -0.01272 0.00000 -0.01275 2.74789 R14 2.07785 0.00058 0.00013 0.00000 0.00013 2.07798 R15 2.06604 -0.00203 -0.00575 0.00000 -0.00575 2.06028 R16 2.09417 -0.00049 -0.00132 0.00000 -0.00132 2.09284 R17 2.09294 -0.00031 -0.00080 0.00000 -0.00080 2.09214 R18 2.89766 0.00119 0.00240 0.00000 0.00233 2.90000 R19 2.10199 -0.00063 -0.00285 0.00000 -0.00285 2.09915 R20 2.10362 -0.00013 -0.00048 0.00000 -0.00048 2.10314 A1 1.90693 -0.00172 -0.00780 0.00000 -0.00804 1.89889 A2 1.90670 0.00278 0.00428 0.00000 0.00401 1.91071 A3 1.97212 -0.00086 0.00124 0.00000 0.00198 1.97409 A4 1.85214 -0.00014 0.00235 0.00000 0.00253 1.85467 A5 1.90876 0.00164 0.01280 0.00000 0.01265 1.92142 A6 1.91333 -0.00167 -0.01282 0.00000 -0.01306 1.90027 A7 1.95168 0.01326 0.04694 0.00000 0.04508 1.99677 A8 1.92917 -0.00075 0.02436 0.00000 0.02162 1.95079 A9 2.08827 -0.01090 -0.06647 0.00000 -0.06603 2.02224 A10 1.94373 -0.00098 0.02332 0.00000 0.01974 1.96346 A11 1.78961 -0.00937 -0.06430 0.00000 -0.06509 1.72452 A12 1.74875 0.00755 0.03496 0.00000 0.03692 1.78567 A13 2.05109 0.00105 0.00512 0.00000 0.00538 2.05647 A14 2.29510 -0.00157 -0.00744 0.00000 -0.00814 2.28696 A15 1.93694 0.00052 0.00222 0.00000 0.00248 1.93942 A16 2.17019 0.00197 0.00543 0.00000 0.00563 2.17581 A17 2.01035 0.00165 0.00586 0.00000 0.00518 2.01553 A18 2.10258 -0.00360 -0.01044 0.00000 -0.01112 2.09146 A19 2.27926 0.00178 0.00486 0.00000 0.00452 2.28378 A20 2.05589 -0.00121 -0.00363 0.00000 -0.00346 2.05243 A21 1.94801 -0.00057 -0.00124 0.00000 -0.00107 1.94694 A22 2.20740 -0.00193 -0.00660 0.00000 -0.00645 2.20094 A23 2.09679 0.00144 0.00730 0.00000 0.00711 2.10389 A24 1.97752 0.00043 -0.00150 0.00000 -0.00165 1.97586 A25 1.91865 -0.00142 -0.00084 0.00000 -0.00075 1.91789 A26 1.90287 0.00253 0.00975 0.00000 0.00957 1.91244 A27 1.97473 -0.00151 -0.01423 0.00000 -0.01421 1.96053 A28 1.84412 -0.00003 0.00258 0.00000 0.00259 1.84671 A29 1.91850 0.00247 0.01114 0.00000 0.01111 1.92961 A30 1.90022 -0.00195 -0.00731 0.00000 -0.00726 1.89296 A31 2.06072 0.00261 0.00417 0.00000 0.00358 2.06431 A32 1.88349 -0.00112 0.00136 0.00000 0.00160 1.88509 A33 1.87952 0.00031 0.00163 0.00000 0.00176 1.88128 A34 1.90398 -0.00095 -0.00790 0.00000 -0.00772 1.89626 A35 1.88693 -0.00143 -0.00125 0.00000 -0.00111 1.88582 A36 1.83658 0.00040 0.00198 0.00000 0.00189 1.83847 D1 -1.22399 -0.00417 -0.03177 0.00000 -0.03201 -1.25601 D2 0.95219 0.00372 0.04806 0.00000 0.04893 1.00113 D3 2.96826 0.00575 0.06984 0.00000 0.06910 3.03736 D4 3.04002 -0.00459 -0.03264 0.00000 -0.03278 3.00724 D5 -1.06698 0.00329 0.04719 0.00000 0.04817 -1.01881 D6 0.94909 0.00532 0.06897 0.00000 0.06833 1.01743 D7 0.90517 -0.00388 -0.02014 0.00000 -0.02027 0.88490 D8 3.08136 0.00401 0.05969 0.00000 0.06068 -3.14115 D9 -1.18575 0.00604 0.08147 0.00000 0.08084 -1.10491 D10 -1.11452 0.00298 0.02321 0.00000 0.02314 -1.09138 D11 -3.12844 0.00237 0.01509 0.00000 0.01499 -3.11345 D12 1.03764 0.00405 0.02690 0.00000 0.02688 1.06452 D13 1.01362 0.00138 0.02325 0.00000 0.02333 1.03695 D14 -1.00030 0.00077 0.01512 0.00000 0.01518 -0.98512 D15 -3.11741 0.00245 0.02694 0.00000 0.02708 -3.09033 D16 3.03753 0.00120 0.02616 0.00000 0.02606 3.06360 D17 1.02361 0.00059 0.01804 0.00000 0.01792 1.04153 D18 -1.09350 0.00228 0.02985 0.00000 0.02981 -1.06368 D19 -1.49672 0.00453 0.01719 0.00000 0.01748 -1.47925 D20 1.63217 0.00585 0.05912 0.00000 0.05986 1.69204 D21 2.61840 -0.00364 -0.06411 0.00000 -0.06526 2.55313 D22 -0.53589 -0.00231 -0.02217 0.00000 -0.02288 -0.55877 D23 0.76201 -0.00739 -0.08185 0.00000 -0.08197 0.68003 D24 -2.39228 -0.00606 -0.03991 0.00000 -0.03959 -2.43187 D25 -3.14047 0.00050 -0.00478 0.00000 -0.00474 3.13797 D26 0.00991 -0.00070 -0.00337 0.00000 -0.00326 0.00665 D27 0.01343 0.00058 0.01324 0.00000 0.01344 0.02686 D28 -3.11938 -0.00062 0.01466 0.00000 0.01492 -3.10446 D29 0.18352 0.00068 -0.00813 0.00000 -0.00815 0.17538 D30 -1.98402 0.00098 -0.00171 0.00000 -0.00172 -1.98574 D31 2.32464 0.00091 -0.00545 0.00000 -0.00556 2.31908 D32 -2.94639 0.00076 0.00898 0.00000 0.00907 -2.93732 D33 1.16926 0.00105 0.01541 0.00000 0.01549 1.18475 D34 -0.80527 0.00098 0.01166 0.00000 0.01165 -0.79362 D35 -0.09390 -0.00418 -0.01840 0.00000 -0.01842 -0.11231 D36 3.11030 -0.00294 -0.00013 0.00000 0.00001 3.11031 D37 3.06103 -0.00561 -0.06275 0.00000 -0.06265 2.99838 D38 -0.01797 -0.00437 -0.04448 0.00000 -0.04422 -0.06218 D39 0.80250 -0.00324 -0.01069 0.00000 -0.01042 0.79208 D40 -2.39803 -0.00437 -0.02765 0.00000 -0.02740 -2.42543 D41 -2.34745 -0.00210 -0.01205 0.00000 -0.01185 -2.35930 D42 0.73520 -0.00323 -0.02901 0.00000 -0.02882 0.70637 D43 -1.50839 0.00247 0.01099 0.00000 0.01094 -1.49745 D44 0.64895 0.00212 0.00920 0.00000 0.00917 0.65812 D45 2.63743 0.00135 0.00682 0.00000 0.00689 2.64432 D46 0.64385 0.00140 0.00813 0.00000 0.00805 0.65190 D47 2.80118 0.00105 0.00634 0.00000 0.00627 2.80746 D48 -1.49352 0.00028 0.00396 0.00000 0.00400 -1.48953 D49 2.65619 0.00163 0.01326 0.00000 0.01313 2.66932 D50 -1.46966 0.00128 0.01147 0.00000 0.01136 -1.45830 D51 0.51882 0.00051 0.00909 0.00000 0.00908 0.52790 Item Value Threshold Converged? Maximum Force 0.043358 0.000450 NO RMS Force 0.006000 0.000300 NO Maximum Displacement 0.794861 0.001800 NO RMS Displacement 0.082826 0.001200 NO Predicted change in Energy=-3.413577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.644306 -0.041957 0.603266 2 6 0 1.048599 1.145396 -0.061598 3 6 0 -1.692202 -0.529428 0.268222 4 6 0 0.279200 1.978946 0.800814 5 6 0 -1.896688 0.772856 0.516858 6 6 0 -1.025030 1.777181 1.105084 7 1 0 2.469522 0.293547 1.259769 8 1 0 -2.512373 -1.099003 -0.187011 9 1 0 -2.878534 1.193309 0.255401 10 1 0 2.101718 -0.698881 -0.157234 11 1 0 1.786137 1.701828 -0.625897 12 1 0 0.803139 2.846823 1.205297 13 1 0 -1.541800 2.442314 1.797329 14 6 0 0.623126 -0.855101 1.413053 15 1 0 0.212280 -0.234286 2.233003 16 1 0 1.132811 -1.705826 1.905177 17 6 0 -0.508785 -1.407932 0.536590 18 1 0 -0.082063 -1.717400 -0.441194 19 1 0 -0.881125 -2.346106 1.005434 20 3 0 -0.568927 0.702689 -1.663539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485503 0.000000 3 C 3.388534 3.228901 0.000000 4 C 2.446751 1.424969 3.234504 0.000000 5 C 3.634560 3.024584 1.341483 2.503952 0.000000 6 C 3.269012 2.461755 2.542813 1.354366 1.454120 7 H 1.106590 2.119123 4.356650 2.801557 4.454823 8 H 4.361177 4.211125 1.097421 4.271118 2.092451 9 H 4.701380 3.940197 2.091739 3.299392 1.099619 10 H 1.104145 2.125927 3.821460 3.377897 4.313659 11 H 2.138164 1.082596 4.228096 2.093600 3.966368 12 H 3.068396 2.135445 4.301616 1.091480 3.473378 13 H 4.212916 3.442060 3.345450 2.126921 2.133692 14 C 1.536153 2.521430 2.603352 2.919751 3.130954 15 H 2.178011 2.805022 2.752185 2.637051 2.899523 16 H 2.173720 3.464789 3.470480 3.940281 4.153211 17 C 2.550712 3.050042 1.498087 3.487360 2.585053 18 H 2.622662 3.101305 2.122992 3.916130 3.226779 19 H 3.442186 4.129525 2.121709 4.482667 3.316324 20 Li 3.254428 2.319179 2.551776 2.901929 2.553821 6 7 8 9 10 6 C 0.000000 7 H 3.799604 0.000000 8 H 3.486277 5.371373 0.000000 9 H 2.120930 5.515436 2.363154 0.000000 10 H 4.183406 1.768641 4.631503 5.343553 0.000000 11 H 3.302217 2.450716 5.149220 4.774352 2.466301 12 H 2.120467 3.049429 5.338603 4.146218 4.014326 13 H 1.090255 4.582235 4.173792 2.392575 5.192557 14 C 3.120925 2.179924 3.528604 4.218740 2.162508 15 H 2.617085 2.514147 3.745388 3.937267 3.082054 16 H 4.174657 2.490149 4.246510 5.217052 2.491236 17 C 3.276376 3.505472 2.152534 3.530047 2.792645 18 H 3.936021 3.667120 2.520601 4.096062 2.426296 19 H 4.127001 4.273089 2.374482 4.132754 3.600347 20 Li 3.004636 4.236189 3.033679 3.042585 3.371305 11 12 13 14 15 11 H 0.000000 12 H 2.372882 0.000000 13 H 4.182764 2.452115 0.000000 14 C 3.470994 3.712116 3.963271 0.000000 15 H 3.794585 3.301292 3.229674 1.107485 0.000000 16 H 4.294797 4.617914 4.936825 1.107113 1.766431 17 C 4.035920 4.502361 4.181026 1.534612 2.185222 18 H 3.900693 4.932205 4.944193 2.163120 3.072067 19 H 5.114812 5.462894 4.898220 2.156855 2.676237 20 Li 2.760671 3.835374 3.993794 3.648714 4.083044 16 17 18 19 20 16 H 0.000000 17 C 2.157918 0.000000 18 H 2.642255 1.110821 0.000000 19 H 2.296831 1.112935 1.768193 0.000000 20 Li 4.629534 3.049410 2.754631 4.063993 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.838571 0.142916 0.089047 2 6 0 1.059081 -0.975025 0.680081 3 6 0 -1.432343 1.021324 0.197169 4 6 0 0.262179 -1.696355 -0.255422 5 6 0 -1.770630 -0.242890 -0.097624 6 6 0 -0.982966 -1.334849 -0.646874 7 1 0 2.664453 -0.278465 -0.515020 8 1 0 -2.210670 1.677694 0.606703 9 1 0 -2.811940 -0.546784 0.082613 10 1 0 2.313150 0.727951 0.896292 11 1 0 1.681904 -1.624858 1.281597 12 1 0 0.708116 -2.614149 -0.642879 13 1 0 -1.522330 -1.922017 -1.390497 14 6 0 0.983381 1.085525 -0.771130 15 1 0 0.563574 0.531711 -1.633437 16 1 0 1.625097 1.876840 -1.204397 17 6 0 -0.136705 1.755858 0.035775 18 1 0 0.250322 1.996168 1.048882 19 1 0 -0.359758 2.739323 -0.435042 20 3 0 -0.608443 -0.367482 2.173015 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2136897 2.1027370 1.4749793 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 218.8678486910 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999815 0.008602 -0.006952 -0.015752 Ang= 2.21 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.617318906615E-01 A.U. after 13 cycles NFock= 12 Conv=0.97D-08 -V/T= 1.0022 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 -0.004804658 -0.011736669 -0.006744947 2 6 -0.001558511 0.011326244 -0.022574177 3 6 -0.000578888 -0.003666166 -0.006214716 4 6 -0.008162169 -0.001123975 0.000026309 5 6 -0.000688658 0.004903886 0.007484442 6 6 -0.007673299 0.003200456 0.000762290 7 1 0.001212214 -0.002035034 0.002993037 8 1 -0.000807875 -0.000647712 0.001582555 9 1 -0.002718499 -0.000268656 0.001849534 10 1 0.002986245 -0.001937867 -0.000956301 11 1 0.003531550 -0.000559339 -0.003872010 12 1 -0.002708698 0.005683074 0.000776932 13 1 0.001259671 -0.000094659 -0.000537883 14 6 -0.000636729 -0.003372860 0.002250267 15 1 -0.001106917 -0.000103457 -0.000920718 16 1 0.000350781 0.000767542 0.000397073 17 6 0.000211907 -0.001538949 0.000423497 18 1 0.000891308 -0.002643444 0.000442394 19 1 -0.000502848 0.000321228 0.000340454 20 3 0.021504074 0.003526356 0.022491968 ------------------------------------------------------------------- Cartesian Forces: Max 0.022574177 RMS 0.006111830 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031207304 RMS 0.004725575 Search for a local minimum. Step number 3 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00377 0.00696 0.01182 0.01517 0.01606 Eigenvalues --- 0.01719 0.01951 0.02093 0.02302 0.02612 Eigenvalues --- 0.03265 0.03800 0.04151 0.04633 0.04964 Eigenvalues --- 0.05234 0.05710 0.06756 0.07445 0.08293 Eigenvalues --- 0.08402 0.10315 0.10896 0.11924 0.12676 Eigenvalues --- 0.14222 0.15927 0.15963 0.15996 0.16000 Eigenvalues --- 0.17490 0.19216 0.20835 0.22001 0.22700 Eigenvalues --- 0.27914 0.28420 0.29117 0.31458 0.32251 Eigenvalues --- 0.32276 0.32754 0.32837 0.32848 0.32861 Eigenvalues --- 0.32951 0.33714 0.33768 0.34241 0.34709 Eigenvalues --- 0.35367 0.38504 0.54739 0.56394 RFO step: Lambda=-2.08975609D-02 EMin= 3.76898736D-03 Quartic linear search produced a step of 0.43131. Iteration 1 RMS(Cart)= 0.08368673 RMS(Int)= 0.04889203 Iteration 2 RMS(Cart)= 0.01891265 RMS(Int)= 0.02951998 Iteration 3 RMS(Cart)= 0.01844496 RMS(Int)= 0.01023603 Iteration 4 RMS(Cart)= 0.00968986 RMS(Int)= 0.00124334 Iteration 5 RMS(Cart)= 0.00001215 RMS(Int)= 0.00124331 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00124331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80719 0.01257 -0.02854 0.04746 0.01910 2.82629 R2 2.09115 0.00206 -0.00052 0.00642 0.00590 2.09706 R3 2.08653 0.00305 -0.00128 0.00932 0.00804 2.09457 R4 2.90291 0.00701 0.00051 0.02201 0.02299 2.92590 R5 2.69280 0.01549 -0.03964 0.04919 0.00895 2.70175 R6 2.04581 0.00414 -0.01313 0.01003 -0.00309 2.04271 R7 4.38261 -0.03121 -0.24792 -0.44656 -0.69447 3.68814 R8 2.53504 0.00871 0.00144 0.01355 0.01526 2.55029 R9 2.07383 0.00028 -0.00097 0.00067 -0.00031 2.07352 R10 2.83098 0.00501 -0.00009 0.00724 0.00724 2.83821 R11 2.55938 0.00770 0.00819 0.02163 0.02947 2.58885 R12 2.06260 0.00351 0.00086 0.01077 0.01163 2.07422 R13 2.74789 0.00078 -0.00550 0.00202 -0.00326 2.74463 R14 2.07798 0.00188 0.00005 0.00587 0.00592 2.08390 R15 2.06028 -0.00100 -0.00248 -0.00365 -0.00613 2.05415 R16 2.09284 -0.00033 -0.00057 -0.00118 -0.00175 2.09109 R17 2.09214 -0.00025 -0.00035 -0.00088 -0.00123 2.09091 R18 2.90000 0.00173 0.00101 0.00220 0.00288 2.90288 R19 2.09915 0.00069 -0.00123 0.00196 0.00073 2.09988 R20 2.10314 0.00004 -0.00021 0.00008 -0.00012 2.10302 A1 1.89889 0.00197 -0.00347 -0.00936 -0.01138 1.88751 A2 1.91071 0.00045 0.00173 0.01973 0.02154 1.93225 A3 1.97409 0.00021 0.00085 0.03788 0.03529 2.00939 A4 1.85467 -0.00058 0.00109 -0.01319 -0.01255 1.84212 A5 1.92142 -0.00355 0.00546 -0.04914 -0.04308 1.87834 A6 1.90027 0.00145 -0.00563 0.01120 0.00567 1.90593 A7 1.99677 0.00248 0.01944 0.03898 0.05149 2.04826 A8 1.95079 0.00232 0.00932 0.00108 0.00777 1.95856 A9 2.02224 -0.00933 -0.02848 -0.05747 -0.08414 1.93810 A10 1.96346 0.00229 0.00851 0.02644 0.03352 1.99699 A11 1.72452 -0.00031 -0.02807 -0.00977 -0.03559 1.68893 A12 1.78567 0.00185 0.01592 -0.00670 0.00919 1.79486 A13 2.05647 -0.00070 0.00232 -0.00116 0.00140 2.05788 A14 2.28696 0.00161 -0.00351 0.00345 -0.00107 2.28588 A15 1.93942 -0.00093 0.00107 -0.00289 -0.00150 1.93792 A16 2.17581 0.00483 0.00243 0.06501 0.06383 2.23964 A17 2.01553 0.00185 0.00223 -0.00544 -0.00177 2.01377 A18 2.09146 -0.00663 -0.00479 -0.05833 -0.06168 2.02978 A19 2.28378 0.00133 0.00195 0.01950 0.02052 2.30430 A20 2.05243 -0.00108 -0.00149 -0.01235 -0.01336 2.03907 A21 1.94694 -0.00025 -0.00046 -0.00714 -0.00715 1.93979 A22 2.20094 0.00396 -0.00278 0.04644 0.04139 2.24233 A23 2.10389 -0.00273 0.00306 -0.02690 -0.02293 2.08096 A24 1.97586 -0.00102 -0.00071 -0.01677 -0.01671 1.95916 A25 1.91789 -0.00262 -0.00033 -0.01210 -0.01293 1.90497 A26 1.91244 -0.00283 0.00413 -0.01082 -0.00613 1.90632 A27 1.96053 0.00930 -0.00613 0.05046 0.04417 2.00469 A28 1.84671 0.00155 0.00112 -0.00455 -0.00367 1.84305 A29 1.92961 -0.00403 0.00479 -0.01645 -0.01162 1.91799 A30 1.89296 -0.00186 -0.00313 -0.00995 -0.01317 1.87980 A31 2.06431 -0.00026 0.00154 -0.00339 -0.00290 2.06141 A32 1.88509 0.00169 0.00069 0.02465 0.02496 1.91005 A33 1.88128 -0.00068 0.00076 -0.01383 -0.01241 1.86887 A34 1.89626 -0.00011 -0.00333 0.01272 0.00942 1.90568 A35 1.88582 -0.00017 -0.00048 -0.01397 -0.01434 1.87148 A36 1.83847 -0.00053 0.00082 -0.00717 -0.00632 1.83215 D1 -1.25601 -0.00377 -0.01381 -0.07670 -0.09152 -1.34753 D2 1.00113 0.00378 0.02111 -0.00377 0.01748 1.01861 D3 3.03736 0.00148 0.02980 -0.05141 -0.02076 3.01660 D4 3.00724 -0.00442 -0.01414 -0.06657 -0.08181 2.92543 D5 -1.01881 0.00312 0.02078 0.00637 0.02720 -0.99161 D6 1.01743 0.00083 0.02947 -0.04128 -0.01105 1.00638 D7 0.88490 -0.00674 -0.00874 -0.12078 -0.13156 0.75334 D8 -3.14115 0.00080 0.02617 -0.04784 -0.02255 3.11948 D9 -1.10491 -0.00149 0.03487 -0.09549 -0.06080 -1.16571 D10 -1.09138 0.00039 0.00998 0.02547 0.03604 -1.05534 D11 -3.11345 0.00164 0.00646 0.04408 0.05108 -3.06237 D12 1.06452 -0.00017 0.01160 0.03099 0.04271 1.10723 D13 1.03695 0.00049 0.01006 0.00387 0.01359 1.05054 D14 -0.98512 0.00174 0.00655 0.02248 0.02864 -0.95648 D15 -3.09033 -0.00006 0.01168 0.00939 0.02027 -3.07006 D16 3.06360 -0.00137 0.01124 -0.03308 -0.02158 3.04202 D17 1.04153 -0.00011 0.00773 -0.01447 -0.00653 1.03500 D18 -1.06368 -0.00192 0.01286 -0.02756 -0.01490 -1.07859 D19 -1.47925 0.01063 0.00754 0.16138 0.17080 -1.30844 D20 1.69204 0.00879 0.02582 0.11411 0.14044 1.83248 D21 2.55313 0.00301 -0.02815 0.10049 0.07197 2.62511 D22 -0.55877 0.00117 -0.00987 0.05322 0.04161 -0.51715 D23 0.68003 0.00042 -0.03536 0.10501 0.06998 0.75002 D24 -2.43187 -0.00142 -0.01707 0.05774 0.03962 -2.39224 D25 3.13797 -0.00093 -0.00205 -0.00112 -0.00352 3.13445 D26 0.00665 -0.00095 -0.00140 -0.00266 -0.00511 0.00155 D27 0.02686 0.00007 0.00580 0.02642 0.03085 0.05771 D28 -3.10446 0.00006 0.00644 0.02488 0.02926 -3.07520 D29 0.17538 0.00029 -0.00351 0.02730 0.02401 0.19939 D30 -1.98574 -0.00082 -0.00074 -0.00880 -0.00887 -1.99461 D31 2.31908 -0.00071 -0.00240 -0.00574 -0.00744 2.31164 D32 -2.93732 0.00124 0.00391 0.05340 0.05651 -2.88081 D33 1.18475 0.00013 0.00668 0.01730 0.02363 1.20838 D34 -0.79362 0.00025 0.00503 0.02035 0.02505 -0.76856 D35 -0.11231 0.00088 -0.00794 -0.00407 -0.01347 -0.12579 D36 3.11031 -0.00247 0.00000 -0.04812 -0.04991 3.06039 D37 2.99838 0.00294 -0.02702 0.04607 0.01810 3.01648 D38 -0.06218 -0.00042 -0.01907 0.00203 -0.01834 -0.08053 D39 0.79208 -0.00459 -0.00449 -0.06980 -0.07689 0.71519 D40 -2.42543 -0.00153 -0.01182 -0.02921 -0.04301 -2.46844 D41 -2.35930 -0.00458 -0.00511 -0.06837 -0.07541 -2.43471 D42 0.70637 -0.00152 -0.01243 -0.02778 -0.04153 0.66484 D43 -1.49745 -0.00064 0.00472 -0.02344 -0.01724 -1.51469 D44 0.65812 0.00138 0.00395 0.01872 0.02333 0.68144 D45 2.64432 0.00062 0.00297 0.00959 0.01328 2.65760 D46 0.65190 -0.00033 0.00347 -0.01509 -0.01092 0.64097 D47 2.80746 0.00168 0.00271 0.02707 0.02964 2.83710 D48 -1.48953 0.00092 0.00172 0.01794 0.01959 -1.46993 D49 2.66932 -0.00176 0.00566 -0.03533 -0.02885 2.64047 D50 -1.45830 0.00025 0.00490 0.00683 0.01171 -1.44659 D51 0.52790 -0.00051 0.00392 -0.00230 0.00166 0.52957 Item Value Threshold Converged? Maximum Force 0.031207 0.000450 NO RMS Force 0.004726 0.000300 NO Maximum Displacement 0.762772 0.001800 NO RMS Displacement 0.110077 0.001200 NO Predicted change in Energy=-2.609240D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.651714 -0.047798 0.558312 2 6 0 1.122035 1.204661 -0.064287 3 6 0 -1.750367 -0.561034 0.310041 4 6 0 0.252074 2.015674 0.729113 5 6 0 -1.946484 0.751221 0.556679 6 6 0 -1.060543 1.790805 1.050469 7 1 0 2.468414 0.231581 1.255745 8 1 0 -2.600808 -1.146490 -0.061398 9 1 0 -2.958014 1.147495 0.367368 10 1 0 2.123280 -0.696682 -0.206624 11 1 0 1.888723 1.754955 -0.591389 12 1 0 0.700179 2.934331 1.129198 13 1 0 -1.564464 2.471809 1.731564 14 6 0 0.614735 -0.874067 1.357837 15 1 0 0.219462 -0.256300 2.186449 16 1 0 1.124539 -1.728966 1.841066 17 6 0 -0.546928 -1.434005 0.523134 18 1 0 -0.158630 -1.775060 -0.460576 19 1 0 -0.900321 -2.359868 1.029465 20 3 0 -0.165285 0.796708 -1.473340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495608 0.000000 3 C 3.449522 3.392417 0.000000 4 C 2.499216 1.429706 3.290108 0.000000 5 C 3.685846 3.163387 1.349557 2.542092 0.000000 6 C 3.313460 2.519900 2.560320 1.369962 1.452397 7 H 1.109714 2.121816 4.395532 2.893526 4.500005 8 H 4.435663 4.403122 1.097259 4.331642 2.100349 9 H 4.766002 4.103218 2.093029 3.345034 1.102753 10 H 1.108400 2.153568 3.910305 3.425477 4.386575 11 H 2.151256 1.080958 4.406740 2.119038 4.127270 12 H 3.181890 2.143392 4.346696 1.097632 3.478300 13 H 4.250734 3.471027 3.354612 2.124330 2.118188 14 C 1.548317 2.569222 2.605681 2.979500 3.137397 15 H 2.178451 2.831053 2.737516 2.699399 2.891811 16 H 2.179380 3.498077 3.460229 4.002495 4.151164 17 C 2.599391 3.176958 1.501916 3.546987 2.595206 18 H 2.701650 3.267397 2.145073 3.994208 3.257810 19 H 3.475706 4.241708 2.115645 4.534709 3.316151 20 Li 2.853469 1.951679 2.745249 2.551640 2.701058 6 7 8 9 10 6 C 0.000000 7 H 3.863529 0.000000 8 H 3.498052 5.415806 0.000000 9 H 2.116807 5.574426 2.360891 0.000000 10 H 4.231383 1.766157 4.747676 5.435992 0.000000 11 H 3.375670 2.463455 5.371700 4.977859 2.492707 12 H 2.100949 3.232263 5.382112 4.141924 4.122365 13 H 1.087012 4.637794 4.169030 2.357291 5.234058 14 C 3.162685 2.160789 3.525359 4.222828 2.180530 15 H 2.668240 2.482342 3.714724 3.921230 3.089540 16 H 4.217631 2.447927 4.223370 5.207019 2.501226 17 C 3.307761 3.521815 2.154708 3.535780 2.864647 18 H 3.976443 3.724745 2.553170 4.130783 2.536633 19 H 4.153817 4.256194 2.356676 4.119959 3.665552 20 Li 2.856454 3.834533 3.420727 3.363122 3.012029 11 12 13 14 15 11 H 0.000000 12 H 2.400830 0.000000 13 H 4.223090 2.388593 0.000000 14 C 3.512020 3.816212 4.010420 0.000000 15 H 3.814179 3.395437 3.291184 1.106559 0.000000 16 H 4.317236 4.736367 4.988912 1.106464 1.762725 17 C 4.164616 4.583115 4.213202 1.536138 2.177374 18 H 4.082863 5.044135 4.981741 2.171752 3.075114 19 H 5.228547 5.531734 4.927386 2.147284 2.649061 20 Li 2.432083 3.477307 3.877509 3.378681 3.827651 16 17 18 19 20 16 H 0.000000 17 C 2.148894 0.000000 18 H 2.635565 1.111207 0.000000 19 H 2.270857 1.112870 1.764179 0.000000 20 Li 4.362106 3.017887 2.764005 4.094909 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.707459 0.719240 -0.000501 2 6 0 1.439588 -0.636896 0.570448 3 6 0 -1.726406 0.546202 0.278468 4 6 0 0.736289 -1.569582 -0.253886 5 6 0 -1.664971 -0.767937 -0.022480 6 6 0 -0.598391 -1.593096 -0.561902 7 1 0 2.555349 0.633665 -0.711293 8 1 0 -2.670758 0.938315 0.676492 9 1 0 -2.577425 -1.361873 0.152822 10 1 0 2.051443 1.416254 0.789688 11 1 0 2.304742 -1.047442 1.071876 12 1 0 1.350892 -2.365750 -0.693404 13 1 0 -0.966911 -2.331319 -1.269584 14 6 0 0.520335 1.358356 -0.761785 15 1 0 0.244393 0.709350 -1.614498 16 1 0 0.847932 2.315405 -1.210116 17 6 0 -0.719175 1.645740 0.098880 18 1 0 -0.394303 2.015955 1.094962 19 1 0 -1.252199 2.504319 -0.367174 20 3 0 0.112821 -0.546350 1.998924 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2287069 2.1124416 1.4166371 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6790151813 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986570 -0.007476 -0.039826 -0.158235 Ang= -18.80 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.503459067929E-01 A.U. after 14 cycles NFock= 13 Conv=0.61D-08 -V/T= 1.0018 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 -0.006347342 -0.009459158 0.000293820 2 6 0.018465584 0.008953459 0.011358899 3 6 0.002249702 0.007193382 -0.000622169 4 6 -0.018390657 0.000255235 0.015603797 5 6 0.001321889 -0.008500103 -0.000890271 6 6 0.014627452 -0.000106816 -0.005291648 7 1 0.001326390 -0.001059117 0.001349155 8 1 0.000512097 0.001041180 0.000184300 9 1 -0.000463237 -0.000906065 0.000949406 10 1 -0.000254899 0.000458164 0.000067052 11 1 0.007363012 0.002653293 0.001187174 12 1 -0.000775545 0.003117324 -0.001497838 13 1 0.000488408 0.002631360 -0.000019369 14 6 0.000717285 0.002001764 -0.003207280 15 1 -0.001175242 0.000984466 -0.000464455 16 1 0.001662508 0.000940311 0.000192932 17 6 0.001133448 0.002762467 -0.000877922 18 1 -0.000609927 -0.000677714 0.000825677 19 1 -0.000664103 -0.000646524 0.000000686 20 3 -0.021186824 -0.011636907 -0.019141947 ------------------------------------------------------------------- Cartesian Forces: Max 0.021186824 RMS 0.006720932 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030227086 RMS 0.004010684 Search for a local minimum. Step number 4 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -1.14D-02 DEPred=-2.61D-02 R= 4.36D-01 Trust test= 4.36D-01 RLast= 8.08D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00385 0.00694 0.01342 0.01511 0.01616 Eigenvalues --- 0.01849 0.02042 0.02248 0.02521 0.03154 Eigenvalues --- 0.03518 0.03835 0.04491 0.04856 0.05167 Eigenvalues --- 0.05752 0.06569 0.07401 0.08292 0.08728 Eigenvalues --- 0.08780 0.10287 0.11397 0.12467 0.12775 Eigenvalues --- 0.14373 0.15821 0.15976 0.15998 0.16013 Eigenvalues --- 0.17705 0.19105 0.20992 0.22009 0.22645 Eigenvalues --- 0.28083 0.28332 0.28784 0.31480 0.32252 Eigenvalues --- 0.32279 0.32755 0.32837 0.32846 0.32901 Eigenvalues --- 0.32964 0.33688 0.33755 0.33889 0.34252 Eigenvalues --- 0.34775 0.35804 0.55407 0.56325 RFO step: Lambda=-6.25527735D-03 EMin= 3.85381140D-03 Quartic linear search produced a step of -0.26064. Iteration 1 RMS(Cart)= 0.03392545 RMS(Int)= 0.00432753 Iteration 2 RMS(Cart)= 0.00410779 RMS(Int)= 0.00031629 Iteration 3 RMS(Cart)= 0.00000733 RMS(Int)= 0.00031627 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82629 0.00364 -0.00498 0.02028 0.01525 2.84154 R2 2.09706 0.00156 -0.00154 0.00590 0.00436 2.10141 R3 2.09457 -0.00042 -0.00210 0.00258 0.00048 2.09505 R4 2.92590 -0.00715 -0.00599 -0.01003 -0.01627 2.90963 R5 2.70175 0.00992 -0.00233 0.02964 0.02757 2.72932 R6 2.04271 0.00599 0.00081 0.01369 0.01449 2.05721 R7 3.68814 0.03023 0.18101 0.06498 0.24599 3.93413 R8 2.55029 -0.00865 -0.00398 -0.00506 -0.00912 2.54117 R9 2.07352 -0.00101 0.00008 -0.00217 -0.00209 2.07143 R10 2.83821 -0.00323 -0.00189 -0.00509 -0.00707 2.83114 R11 2.58885 -0.01640 -0.00768 -0.01045 -0.01792 2.57093 R12 2.07422 0.00175 -0.00303 0.00818 0.00515 2.07937 R13 2.74463 0.00048 0.00085 0.00167 0.00252 2.74715 R14 2.08390 -0.00006 -0.00154 0.00224 0.00070 2.08460 R15 2.05415 0.00141 0.00160 0.00084 0.00244 2.05659 R16 2.09109 0.00062 0.00046 0.00073 0.00119 2.09228 R17 2.09091 0.00012 0.00032 -0.00018 0.00014 2.09105 R18 2.90288 -0.00293 -0.00075 -0.00789 -0.00860 2.89428 R19 2.09988 -0.00074 -0.00019 -0.00118 -0.00137 2.09850 R20 2.10302 0.00075 0.00003 0.00165 0.00168 2.10470 A1 1.88751 0.00083 0.00297 0.00361 0.00629 1.89380 A2 1.93225 0.00045 -0.00561 0.01087 0.00534 1.93759 A3 2.00939 -0.00094 -0.00920 0.01159 0.00292 2.01230 A4 1.84212 -0.00029 0.00327 -0.00978 -0.00646 1.83566 A5 1.87834 -0.00024 0.01123 -0.02319 -0.01202 1.86632 A6 1.90593 0.00023 -0.00148 0.00390 0.00247 1.90840 A7 2.04826 0.00077 -0.01342 0.02518 0.01261 2.06087 A8 1.95856 -0.00092 -0.00202 0.00633 0.00426 1.96281 A9 1.93810 -0.00767 0.02193 -0.08839 -0.06694 1.87116 A10 1.99699 0.00014 -0.00874 0.03084 0.02179 2.01877 A11 1.68893 0.00315 0.00928 -0.02952 -0.02121 1.66772 A12 1.79486 0.00497 -0.00239 0.04098 0.03888 1.83373 A13 2.05788 -0.00159 -0.00037 -0.00474 -0.00551 2.05236 A14 2.28588 0.00201 0.00028 0.00200 0.00190 2.28779 A15 1.93792 -0.00045 0.00039 -0.00054 -0.00063 1.93729 A16 2.23964 -0.00232 -0.01664 0.01892 0.00260 2.24224 A17 2.01377 0.00192 0.00046 0.00682 0.00609 2.01986 A18 2.02978 0.00040 0.01608 -0.02571 -0.01076 2.01901 A19 2.30430 0.00225 -0.00535 0.01630 0.01117 2.31547 A20 2.03907 -0.00183 0.00348 -0.01264 -0.00927 2.02979 A21 1.93979 -0.00041 0.00186 -0.00368 -0.00193 1.93786 A22 2.24233 -0.00034 -0.01079 0.01857 0.00832 2.25065 A23 2.08096 -0.00167 0.00598 -0.01930 -0.01371 2.06725 A24 1.95916 0.00196 0.00435 0.00005 0.00406 1.96322 A25 1.90497 0.00075 0.00337 -0.00193 0.00146 1.90643 A26 1.90632 -0.00083 0.00160 -0.00810 -0.00651 1.89981 A27 2.00469 -0.00160 -0.01151 0.00555 -0.00600 1.99869 A28 1.84305 0.00011 0.00096 0.00327 0.00428 1.84733 A29 1.91799 0.00015 0.00303 -0.00777 -0.00472 1.91327 A30 1.87980 0.00154 0.00343 0.00894 0.01238 1.89218 A31 2.06141 -0.00156 0.00076 -0.01514 -0.01433 2.04708 A32 1.91005 0.00070 -0.00651 0.02181 0.01541 1.92546 A33 1.86887 -0.00010 0.00323 -0.01094 -0.00781 1.86106 A34 1.90568 0.00075 -0.00245 0.01203 0.00973 1.91540 A35 1.87148 0.00083 0.00374 -0.00268 0.00086 1.87234 A36 1.83215 -0.00056 0.00165 -0.00564 -0.00400 1.82816 D1 -1.34753 0.00021 0.02385 -0.06892 -0.04470 -1.39223 D2 1.01861 0.00022 -0.00456 0.01515 0.01070 1.02931 D3 3.01660 0.00104 0.00541 0.01467 0.01970 3.03630 D4 2.92543 -0.00015 0.02132 -0.06515 -0.04347 2.88196 D5 -0.99161 -0.00014 -0.00709 0.01893 0.01193 -0.97969 D6 1.00638 0.00067 0.00288 0.01845 0.02092 1.02730 D7 0.75334 -0.00010 0.03429 -0.08846 -0.05360 0.69974 D8 3.11948 -0.00009 0.00588 -0.00438 0.00180 3.12128 D9 -1.16571 0.00072 0.01585 -0.00487 0.01079 -1.15492 D10 -1.05534 0.00066 -0.00939 0.06896 0.05950 -0.99585 D11 -3.06237 0.00058 -0.01331 0.07054 0.05716 -3.00521 D12 1.10723 0.00030 -0.01113 0.06121 0.05009 1.15732 D13 1.05054 0.00095 -0.00354 0.06407 0.06061 1.11115 D14 -0.95648 0.00086 -0.00746 0.06565 0.05827 -0.89821 D15 -3.07006 0.00058 -0.00528 0.05632 0.05119 -3.01887 D16 3.04202 0.00059 0.00562 0.04243 0.04804 3.09006 D17 1.03500 0.00051 0.00170 0.04400 0.04569 1.08069 D18 -1.07859 0.00022 0.00388 0.03467 0.03862 -1.03996 D19 -1.30844 0.00096 -0.04452 0.09592 0.05107 -1.25738 D20 1.83248 0.00281 -0.03661 0.16089 0.12451 1.95699 D21 2.62511 0.00139 -0.01876 0.02058 0.00159 2.62669 D22 -0.51715 0.00324 -0.01085 0.08555 0.07503 -0.44213 D23 0.75002 -0.00588 -0.01824 -0.01882 -0.03727 0.71274 D24 -2.39224 -0.00403 -0.01033 0.04615 0.03617 -2.35608 D25 3.13445 0.00063 0.00092 -0.01167 -0.01047 3.12398 D26 0.00155 0.00028 0.00133 -0.00760 -0.00590 -0.00435 D27 0.05771 0.00122 -0.00804 0.05905 0.05139 0.10910 D28 -3.07520 0.00087 -0.00763 0.06312 0.05597 -3.01923 D29 0.19939 -0.00026 -0.00626 -0.02085 -0.02709 0.17230 D30 -1.99461 -0.00067 0.00231 -0.04516 -0.04291 -2.03752 D31 2.31164 -0.00030 0.00194 -0.04353 -0.04163 2.27001 D32 -2.88081 0.00035 -0.01473 0.04623 0.03177 -2.84904 D33 1.20838 -0.00007 -0.00616 0.02193 0.01595 1.22433 D34 -0.76856 0.00030 -0.00653 0.02356 0.01723 -0.75133 D35 -0.12579 -0.00065 0.00351 -0.00429 -0.00058 -0.12637 D36 3.06039 0.00081 0.01301 0.01644 0.02962 3.09001 D37 3.01648 -0.00251 -0.00472 -0.06977 -0.07400 2.94248 D38 -0.08053 -0.00106 0.00478 -0.04905 -0.04380 -0.12432 D39 0.71519 -0.00018 0.02004 -0.06063 -0.03988 0.67531 D40 -2.46844 -0.00162 0.01121 -0.08062 -0.06900 -2.53745 D41 -2.43471 0.00015 0.01966 -0.06456 -0.04431 -2.47902 D42 0.66484 -0.00129 0.01083 -0.08455 -0.07343 0.59141 D43 -1.51469 -0.00064 0.00449 -0.02022 -0.01591 -1.53060 D44 0.68144 -0.00025 -0.00608 0.00884 0.00269 0.68413 D45 2.65760 -0.00012 -0.00346 0.00675 0.00323 2.66083 D46 0.64097 -0.00070 0.00285 -0.02486 -0.02208 0.61889 D47 2.83710 -0.00031 -0.00773 0.00420 -0.00348 2.83362 D48 -1.46993 -0.00018 -0.00511 0.00211 -0.00294 -1.47287 D49 2.64047 0.00034 0.00752 -0.02014 -0.01272 2.62775 D50 -1.44659 0.00074 -0.00305 0.00892 0.00588 -1.44070 D51 0.52957 0.00087 -0.00043 0.00683 0.00643 0.53599 Item Value Threshold Converged? Maximum Force 0.030227 0.000450 NO RMS Force 0.004011 0.000300 NO Maximum Displacement 0.156956 0.001800 NO RMS Displacement 0.035852 0.001200 NO Predicted change in Energy=-6.401821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.653161 -0.062523 0.560228 2 6 0 1.152737 1.225212 -0.033370 3 6 0 -1.728339 -0.553649 0.287942 4 6 0 0.252681 2.033136 0.756025 5 6 0 -1.928934 0.746195 0.568059 6 6 0 -1.051224 1.794417 1.062209 7 1 0 2.481857 0.171669 1.263794 8 1 0 -2.587870 -1.135629 -0.064268 9 1 0 -2.952939 1.126781 0.414922 10 1 0 2.106920 -0.709057 -0.217725 11 1 0 1.932227 1.769164 -0.564050 12 1 0 0.655262 2.996677 1.102865 13 1 0 -1.566934 2.495331 1.715785 14 6 0 0.609012 -0.872109 1.350812 15 1 0 0.195526 -0.241050 2.161155 16 1 0 1.117515 -1.715921 1.854628 17 6 0 -0.535200 -1.434097 0.501867 18 1 0 -0.139339 -1.790606 -0.472485 19 1 0 -0.904466 -2.353156 1.011210 20 3 0 -0.248343 0.728183 -1.490779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503677 0.000000 3 C 3.427810 3.401204 0.000000 4 C 2.528135 1.444294 3.291656 0.000000 5 C 3.672260 3.176142 1.344730 2.539881 0.000000 6 C 3.318721 2.526209 2.563473 1.360479 1.453730 7 H 1.112020 2.135216 4.382251 2.948239 4.502134 8 H 4.419038 4.423423 1.096151 4.333900 2.091721 9 H 4.759382 4.131251 2.083175 3.348706 1.103124 10 H 1.108654 2.164682 3.871571 3.450509 4.361575 11 H 2.167247 1.088627 4.418268 2.152476 4.151711 12 H 3.263275 2.162545 4.353214 1.100355 3.468250 13 H 4.271644 3.474098 3.370618 2.108498 2.123157 14 C 1.539707 2.571060 2.587337 2.986836 3.110109 15 H 2.172450 2.807511 2.703312 2.673870 2.833009 16 H 2.167051 3.495145 3.450255 4.001286 4.122878 17 C 2.583321 3.194924 1.498176 3.564696 2.588542 18 H 2.695519 3.310203 2.152494 4.035334 3.274255 19 H 3.462923 4.257693 2.107156 4.543530 3.294221 20 Li 2.906469 2.081851 2.645247 2.646139 2.657730 6 7 8 9 10 6 C 0.000000 7 H 3.893149 0.000000 8 H 3.495055 5.401381 0.000000 9 H 2.116893 5.582994 2.341239 0.000000 10 H 4.228414 1.763847 4.716627 5.419660 0.000000 11 H 3.397990 2.488995 5.396192 5.023533 2.508394 12 H 2.087864 3.367939 5.381084 4.121758 4.193296 13 H 1.088300 4.690033 4.170704 2.342260 5.244403 14 C 3.154368 2.145832 3.505988 4.190339 2.175000 15 H 2.627773 2.490563 3.674245 3.851379 3.087318 16 H 4.201646 2.402813 4.212930 5.169361 2.507458 17 C 3.317163 3.501664 2.150127 3.522941 2.832719 18 H 4.004899 3.706192 2.567283 4.149095 2.506059 19 H 4.150482 4.231515 2.339418 4.081882 3.644418 20 Li 2.880837 3.918082 3.313928 3.332479 3.038682 11 12 13 14 15 11 H 0.000000 12 H 2.432290 0.000000 13 H 4.238996 2.359062 0.000000 14 C 3.520499 3.876999 4.025866 0.000000 15 H 3.805763 3.437180 3.285179 1.107187 0.000000 16 H 4.319673 4.794518 4.996017 1.106537 1.766145 17 C 4.181538 4.627111 4.240103 1.531587 2.170382 18 H 4.119677 5.102078 5.019543 2.174414 3.073975 19 H 5.246121 5.573317 4.943998 2.144631 2.644493 20 Li 2.587924 3.562241 3.891471 3.372036 3.804347 16 17 18 19 20 16 H 0.000000 17 C 2.154264 0.000000 18 H 2.645886 1.110481 0.000000 19 H 2.281628 1.113758 1.761599 0.000000 20 Li 4.362448 2.954383 2.719026 4.023070 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.691197 0.757136 0.004572 2 6 0 1.472094 -0.619814 0.567642 3 6 0 -1.717930 0.523022 0.274625 4 6 0 0.760534 -1.580407 -0.242869 5 6 0 -1.642074 -0.783398 -0.034913 6 6 0 -0.564713 -1.613233 -0.548721 7 1 0 2.549955 0.717502 -0.700801 8 1 0 -2.679986 0.904059 0.636298 9 1 0 -2.563522 -1.373317 0.105835 10 1 0 2.000151 1.466756 0.798361 11 1 0 2.348681 -1.000225 1.089171 12 1 0 1.355695 -2.430259 -0.609362 13 1 0 -0.922747 -2.391774 -1.219604 14 6 0 0.499960 1.347625 -0.771944 15 1 0 0.227116 0.662292 -1.597618 16 1 0 0.820017 2.290288 -1.255032 17 6 0 -0.735845 1.638372 0.084800 18 1 0 -0.422591 2.047947 1.068308 19 1 0 -1.289852 2.470904 -0.405530 20 3 0 -0.000751 -0.459996 2.030274 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2152183 2.1160318 1.4170143 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6002952775 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999940 0.007141 0.004538 -0.006962 Ang= 1.26 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.448519937468E-01 A.U. after 14 cycles NFock= 13 Conv=0.49D-08 -V/T= 1.0016 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 -0.004750257 -0.000763021 -0.003299452 2 6 -0.003820488 0.008147997 0.004568563 3 6 0.000516294 0.000482116 -0.001801380 4 6 0.006768668 -0.006636414 -0.005302753 5 6 0.001485053 0.001624735 0.004408043 6 6 -0.000924216 -0.004099431 -0.003936362 7 1 0.000979403 0.000540995 -0.000267750 8 1 -0.000010609 0.000369558 -0.001158625 9 1 -0.000627226 0.000127655 0.000475139 10 1 -0.000521429 0.001396771 -0.000369163 11 1 0.000497946 -0.000238901 0.004822577 12 1 0.001055692 0.000450852 -0.001508660 13 1 -0.000474641 0.001546300 0.000059743 14 6 0.000448782 0.000919796 -0.001375806 15 1 -0.000759881 0.000743177 0.000432028 16 1 0.000591194 0.000266937 0.000513540 17 6 0.000826187 -0.000329464 -0.000754511 18 1 -0.000512524 -0.000488513 0.000751456 19 1 -0.000324152 -0.001186547 -0.000009653 20 3 -0.000443795 -0.002874598 0.003753027 ------------------------------------------------------------------- Cartesian Forces: Max 0.008147997 RMS 0.002523361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012647777 RMS 0.001789169 Search for a local minimum. Step number 5 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -5.49D-03 DEPred=-6.40D-03 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.07D-01 DXNew= 8.4853D-01 1.2208D+00 Trust test= 8.58D-01 RLast= 4.07D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00375 0.00694 0.01230 0.01492 0.01579 Eigenvalues --- 0.01849 0.02035 0.02264 0.02501 0.03115 Eigenvalues --- 0.03370 0.03699 0.04483 0.04832 0.05155 Eigenvalues --- 0.05584 0.06274 0.07427 0.08633 0.08745 Eigenvalues --- 0.10161 0.11483 0.11550 0.12543 0.12720 Eigenvalues --- 0.14117 0.15874 0.15921 0.15961 0.16003 Eigenvalues --- 0.17389 0.19007 0.21118 0.22026 0.22621 Eigenvalues --- 0.28181 0.28566 0.28827 0.32004 0.32245 Eigenvalues --- 0.32275 0.32737 0.32804 0.32837 0.32865 Eigenvalues --- 0.32959 0.33728 0.33781 0.34225 0.34743 Eigenvalues --- 0.35369 0.39688 0.55658 0.56360 RFO step: Lambda=-2.87579577D-03 EMin= 3.75293431D-03 Quartic linear search produced a step of 0.10809. Iteration 1 RMS(Cart)= 0.03352897 RMS(Int)= 0.00078029 Iteration 2 RMS(Cart)= 0.00096947 RMS(Int)= 0.00020054 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00020054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84154 -0.00447 0.00165 -0.01548 -0.01381 2.82773 R2 2.10141 0.00067 0.00047 0.00367 0.00414 2.10555 R3 2.09505 -0.00077 0.00005 -0.00196 -0.00191 2.09314 R4 2.90963 -0.00123 -0.00176 -0.00725 -0.00905 2.90058 R5 2.72932 -0.01265 0.00298 -0.03837 -0.03533 2.69399 R6 2.05721 -0.00211 0.00157 -0.00511 -0.00354 2.05367 R7 3.93413 -0.00164 0.02659 0.01503 0.04162 3.97575 R8 2.54117 0.00004 -0.00099 0.00025 -0.00077 2.54040 R9 2.07143 0.00018 -0.00023 -0.00006 -0.00028 2.07114 R10 2.83114 -0.00002 -0.00076 -0.00057 -0.00138 2.82976 R11 2.57093 0.00023 -0.00194 0.00022 -0.00166 2.56927 R12 2.07937 0.00031 0.00056 0.00324 0.00379 2.08316 R13 2.74715 -0.00304 0.00027 -0.00777 -0.00747 2.73968 R14 2.08460 0.00056 0.00008 0.00243 0.00251 2.08711 R15 2.05659 0.00126 0.00026 0.00376 0.00403 2.06062 R16 2.09228 0.00102 0.00013 0.00345 0.00358 2.09586 R17 2.09105 0.00030 0.00001 0.00089 0.00090 2.09195 R18 2.89428 0.00066 -0.00093 -0.00072 -0.00168 2.89260 R19 2.09850 -0.00069 -0.00015 -0.00270 -0.00285 2.09565 R20 2.10470 0.00108 0.00018 0.00399 0.00417 2.10886 A1 1.89380 -0.00112 0.00068 -0.00552 -0.00470 1.88910 A2 1.93759 -0.00011 0.00058 -0.00744 -0.00664 1.93094 A3 2.01230 -0.00011 0.00032 0.00669 0.00629 2.01860 A4 1.83566 0.00002 -0.00070 -0.00321 -0.00406 1.83160 A5 1.86632 0.00102 -0.00130 0.00326 0.00215 1.86847 A6 1.90840 0.00034 0.00027 0.00555 0.00609 1.91449 A7 2.06087 0.00321 0.00136 0.02198 0.02259 2.08346 A8 1.96281 -0.00096 0.00046 -0.00433 -0.00380 1.95902 A9 1.87116 -0.00524 -0.00724 -0.06521 -0.07213 1.79903 A10 2.01877 -0.00180 0.00236 -0.00437 -0.00194 2.01683 A11 1.66772 0.00041 -0.00229 -0.01655 -0.01861 1.64911 A12 1.83373 0.00437 0.00420 0.06560 0.06978 1.90351 A13 2.05236 0.00008 -0.00060 -0.00123 -0.00178 2.05059 A14 2.28779 -0.00060 0.00021 -0.00370 -0.00398 2.28380 A15 1.93729 0.00057 -0.00007 0.00305 0.00302 1.94031 A16 2.24224 0.00020 0.00028 0.01037 0.00983 2.25208 A17 2.01986 -0.00160 0.00066 -0.01172 -0.01134 2.00852 A18 2.01901 0.00137 -0.00116 -0.00136 -0.00283 2.01618 A19 2.31547 0.00039 0.00121 0.00870 0.00938 2.32485 A20 2.02979 -0.00011 -0.00100 -0.00486 -0.00581 2.02398 A21 1.93786 -0.00028 -0.00021 -0.00352 -0.00367 1.93419 A22 2.25065 0.00055 0.00090 0.01438 0.01484 2.26549 A23 2.06725 -0.00065 -0.00148 -0.01293 -0.01431 2.05294 A24 1.96322 0.00007 0.00044 -0.00276 -0.00227 1.96095 A25 1.90643 -0.00044 0.00016 -0.00076 -0.00078 1.90565 A26 1.89981 0.00021 -0.00070 -0.00313 -0.00364 1.89617 A27 1.99869 -0.00005 -0.00065 -0.00199 -0.00269 1.99600 A28 1.84733 0.00001 0.00046 0.00111 0.00157 1.84890 A29 1.91327 0.00049 -0.00051 -0.00300 -0.00347 1.90980 A30 1.89218 -0.00021 0.00134 0.00807 0.00939 1.90157 A31 2.04708 -0.00115 -0.00155 -0.01607 -0.01790 2.02918 A32 1.92546 -0.00007 0.00167 0.01034 0.01199 1.93746 A33 1.86106 0.00076 -0.00084 0.00017 -0.00044 1.86062 A34 1.91540 0.00076 0.00105 0.00726 0.00852 1.92393 A35 1.87234 0.00030 0.00009 0.00545 0.00548 1.87782 A36 1.82816 -0.00056 -0.00043 -0.00689 -0.00737 1.82079 D1 -1.39223 -0.00047 -0.00483 -0.05778 -0.06261 -1.45484 D2 1.02931 -0.00075 0.00116 -0.04351 -0.04227 0.98704 D3 3.03630 0.00087 0.00213 -0.00580 -0.00355 3.03275 D4 2.88196 0.00021 -0.00470 -0.04662 -0.05146 2.83050 D5 -0.97969 -0.00006 0.00129 -0.03234 -0.03112 -1.01081 D6 1.02730 0.00155 0.00226 0.00536 0.00760 1.03490 D7 0.69974 -0.00006 -0.00579 -0.05326 -0.05918 0.64055 D8 3.12128 -0.00033 0.00019 -0.03898 -0.03884 3.08244 D9 -1.15492 0.00128 0.00117 -0.00128 -0.00012 -1.15504 D10 -0.99585 0.00090 0.00643 0.05451 0.06105 -0.93480 D11 -3.00521 0.00102 0.00618 0.05531 0.06158 -2.94363 D12 1.15732 0.00116 0.00541 0.04855 0.05399 1.21131 D13 1.11115 0.00015 0.00655 0.05410 0.06064 1.17179 D14 -0.89821 0.00026 0.00630 0.05489 0.06117 -0.83704 D15 -3.01887 0.00041 0.00553 0.04814 0.05358 -2.96529 D16 3.09006 0.00086 0.00519 0.05472 0.05998 -3.13314 D17 1.08069 0.00097 0.00494 0.05551 0.06052 1.14121 D18 -1.03996 0.00112 0.00417 0.04875 0.05292 -0.98704 D19 -1.25738 0.00119 0.00552 0.05319 0.05896 -1.19841 D20 1.95699 0.00153 0.01346 0.10090 0.11440 2.07139 D21 2.62669 0.00105 0.00017 0.03797 0.03826 2.66495 D22 -0.44213 0.00139 0.00811 0.08567 0.09370 -0.34843 D23 0.71274 -0.00368 -0.00403 -0.02679 -0.03083 0.68191 D24 -2.35608 -0.00334 0.00391 0.02091 0.02461 -2.33147 D25 3.12398 0.00174 -0.00113 0.04243 0.04139 -3.11782 D26 -0.00435 0.00028 -0.00064 0.00767 0.00702 0.00267 D27 0.10910 0.00115 0.00555 0.06284 0.06825 0.17735 D28 -3.01923 -0.00032 0.00605 0.02808 0.03388 -2.98535 D29 0.17230 0.00045 -0.00293 -0.02583 -0.02864 0.14365 D30 -2.03752 0.00040 -0.00464 -0.03196 -0.03638 -2.07390 D31 2.27001 0.00069 -0.00450 -0.02899 -0.03331 2.23669 D32 -2.84904 -0.00010 0.00343 -0.00626 -0.00286 -2.85190 D33 1.22433 -0.00014 0.00172 -0.01239 -0.01059 1.21374 D34 -0.75133 0.00014 0.00186 -0.00942 -0.00753 -0.75885 D35 -0.12637 -0.00119 -0.00006 0.00339 0.00325 -0.12312 D36 3.09001 -0.00049 0.00320 0.02721 0.03017 3.12018 D37 2.94248 -0.00163 -0.00800 -0.04465 -0.05268 2.88979 D38 -0.12432 -0.00093 -0.00473 -0.02084 -0.02576 -0.15009 D39 0.67531 -0.00162 -0.00431 -0.05960 -0.06418 0.61113 D40 -2.53745 -0.00232 -0.00746 -0.08268 -0.09044 -2.62789 D41 -2.47902 -0.00022 -0.00479 -0.02623 -0.03114 -2.51016 D42 0.59141 -0.00091 -0.00794 -0.04931 -0.05740 0.53401 D43 -1.53060 0.00080 -0.00172 -0.00811 -0.00947 -1.54007 D44 0.68413 0.00045 0.00029 -0.00041 0.00005 0.68418 D45 2.66083 0.00033 0.00035 -0.00204 -0.00146 2.65937 D46 0.61889 0.00057 -0.00239 -0.01289 -0.01510 0.60379 D47 2.83362 0.00022 -0.00038 -0.00519 -0.00558 2.82804 D48 -1.47287 0.00009 -0.00032 -0.00682 -0.00709 -1.47996 D49 2.62775 0.00072 -0.00137 -0.00874 -0.00993 2.61783 D50 -1.44070 0.00037 0.00064 -0.00104 -0.00041 -1.44111 D51 0.53599 0.00025 0.00069 -0.00267 -0.00192 0.53408 Item Value Threshold Converged? Maximum Force 0.012648 0.000450 NO RMS Force 0.001789 0.000300 NO Maximum Displacement 0.130751 0.001800 NO RMS Displacement 0.033785 0.001200 NO Predicted change in Energy=-1.471159D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.643269 -0.064281 0.552547 2 6 0 1.171784 1.244494 0.001244 3 6 0 -1.720446 -0.555748 0.277170 4 6 0 0.260927 2.035712 0.760614 5 6 0 -1.919902 0.735895 0.591948 6 6 0 -1.042148 1.790140 1.060951 7 1 0 2.493683 0.134822 1.244369 8 1 0 -2.583702 -1.128361 -0.080773 9 1 0 -2.950518 1.111440 0.463082 10 1 0 2.070691 -0.695199 -0.251274 11 1 0 1.968212 1.792779 -0.494859 12 1 0 0.635257 3.031611 1.049175 13 1 0 -1.564836 2.520581 1.679249 14 6 0 0.599992 -0.867779 1.341178 15 1 0 0.171438 -0.225877 2.137645 16 1 0 1.113447 -1.697960 1.863331 17 6 0 -0.532255 -1.442722 0.486489 18 1 0 -0.134041 -1.808926 -0.481571 19 1 0 -0.906453 -2.362035 0.996598 20 3 0 -0.261087 0.670383 -1.428289 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496370 0.000000 3 C 3.410565 3.417895 0.000000 4 C 2.522723 1.425598 3.297760 0.000000 5 C 3.652125 3.188436 1.344324 2.544403 0.000000 6 C 3.302850 2.514400 2.564681 1.359600 1.449775 7 H 1.114210 2.127004 4.378498 2.971969 4.501852 8 H 4.404616 4.443067 1.096001 4.337188 2.090127 9 H 4.742700 4.150226 2.080182 3.355024 1.104451 10 H 1.107644 2.152721 3.830330 3.428854 4.322486 11 H 2.156691 1.086753 4.440474 2.133085 4.173198 12 H 3.293520 2.140049 4.360559 1.102363 3.465286 13 H 4.271172 3.454445 3.384352 2.100571 2.119765 14 C 1.534919 2.565944 2.571752 2.980315 3.079445 15 H 2.169086 2.779729 2.673838 2.649341 2.772704 16 H 2.160504 3.482644 3.442602 3.985358 4.091609 17 C 2.576309 3.218749 1.497443 3.578238 2.585161 18 H 2.696668 3.355840 2.159358 4.059589 3.289051 19 H 3.460916 4.279819 2.107804 4.556166 3.284507 20 Li 2.844295 2.103875 2.557678 2.632094 2.614826 6 7 8 9 10 6 C 0.000000 7 H 3.908429 0.000000 8 H 3.492501 5.397357 0.000000 9 H 2.111861 5.586011 2.333889 0.000000 10 H 4.193878 1.762046 4.677614 5.383939 0.000000 11 H 3.388631 2.459646 5.424430 5.057250 2.501973 12 H 2.086882 3.447207 5.379948 4.109543 4.200090 13 H 1.090431 4.727847 4.177385 2.320530 5.223526 14 C 3.136827 2.144911 3.496534 4.158664 2.174544 15 H 2.587737 2.514133 3.650568 3.786713 3.087775 16 H 4.178187 2.376395 4.215791 5.135099 2.528518 17 C 3.322859 3.495615 2.151521 3.517427 2.806851 18 H 4.019615 3.696208 2.573839 4.165748 2.480780 19 H 4.154890 4.225708 2.344321 4.065449 3.633031 20 Li 2.839054 3.875395 3.231999 3.317356 2.947434 11 12 13 14 15 11 H 0.000000 12 H 2.386528 0.000000 13 H 4.211754 2.344899 0.000000 14 C 3.510217 3.910467 4.035066 0.000000 15 H 3.772724 3.465707 3.281434 1.109079 0.000000 16 H 4.298482 4.822899 5.000318 1.107014 1.769083 17 C 4.205216 4.658257 4.265756 1.530698 2.168458 18 H 4.170362 5.134764 5.045885 2.178755 3.075655 19 H 5.267886 5.609907 4.973874 2.149631 2.650851 20 Li 2.664740 3.537889 3.844449 3.282887 3.702194 16 17 18 19 20 16 H 0.000000 17 C 2.160828 0.000000 18 H 2.658403 1.108972 0.000000 19 H 2.296131 1.115963 1.757138 0.000000 20 Li 4.281723 2.864458 2.656951 3.936005 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.552031 0.989538 0.007707 2 6 0 1.567014 -0.405916 0.547714 3 6 0 -1.771677 0.274278 0.278484 4 6 0 0.989188 -1.459030 -0.220008 5 6 0 -1.508047 -1.003192 -0.046750 6 6 0 -0.317788 -1.681105 -0.521688 7 1 0 2.418224 1.105268 -0.683510 8 1 0 -2.780344 0.506799 0.638683 9 1 0 -2.342820 -1.715750 0.076644 10 1 0 1.732748 1.723401 0.817436 11 1 0 2.504869 -0.645875 1.041555 12 1 0 1.687367 -2.259370 -0.515313 13 1 0 -0.552993 -2.542975 -1.146906 14 6 0 0.293689 1.384910 -0.777296 15 1 0 0.115746 0.640299 -1.579760 16 1 0 0.485034 2.346268 -1.291745 17 6 0 -0.967701 1.521738 0.078980 18 1 0 -0.721937 1.996010 1.050827 19 1 0 -1.639321 2.256827 -0.424949 20 3 0 0.024387 -0.379412 1.978060 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2435310 2.1365588 1.4183549 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.9296964800 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997349 0.005879 0.000852 -0.072530 Ang= 8.35 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.427377928355E-01 A.U. after 14 cycles NFock= 13 Conv=0.58D-08 -V/T= 1.0016 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 -0.000360935 -0.003619541 -0.002869042 2 6 -0.000124336 0.006855790 0.002019767 3 6 -0.000599747 -0.003175653 -0.003195561 4 6 0.007489740 0.000164821 -0.006140889 5 6 0.001222712 0.005950557 0.005231749 6 6 -0.009626514 -0.003921022 -0.000756092 7 1 0.000558368 0.000302569 -0.000328785 8 1 0.000027844 0.000098292 -0.000690621 9 1 -0.000729755 0.000020604 0.000781339 10 1 0.000363969 -0.000232779 -0.000420714 11 1 0.000989565 -0.000019905 0.002250933 12 1 0.000417926 0.000632861 -0.000046827 13 1 -0.000389567 0.000780824 0.000099314 14 6 0.000367944 -0.000511568 0.000117498 15 1 -0.000297094 0.000041147 0.000748562 16 1 -0.000286292 0.000044925 0.000400829 17 6 0.000363085 -0.001391170 0.000604912 18 1 -0.000274844 -0.000620497 0.000342511 19 1 0.000164469 -0.000257680 -0.000070723 20 3 0.000723464 -0.001142573 0.001921840 ------------------------------------------------------------------- Cartesian Forces: Max 0.009626514 RMS 0.002515880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008810753 RMS 0.001389426 Search for a local minimum. Step number 6 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.11D-03 DEPred=-1.47D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 1.4270D+00 1.0482D+00 Trust test= 1.44D+00 RLast= 3.49D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00310 0.00696 0.00805 0.01459 0.01562 Eigenvalues --- 0.01868 0.02018 0.02213 0.02411 0.02928 Eigenvalues --- 0.03223 0.03608 0.04436 0.04700 0.05216 Eigenvalues --- 0.05509 0.06124 0.07445 0.08613 0.08847 Eigenvalues --- 0.10034 0.11447 0.11729 0.12623 0.12746 Eigenvalues --- 0.13976 0.15858 0.15892 0.15956 0.16005 Eigenvalues --- 0.17024 0.19040 0.21257 0.22027 0.22583 Eigenvalues --- 0.28513 0.28685 0.29235 0.31816 0.32250 Eigenvalues --- 0.32277 0.32719 0.32831 0.32839 0.32905 Eigenvalues --- 0.33007 0.33718 0.33786 0.34196 0.34714 Eigenvalues --- 0.35435 0.42147 0.55656 0.68330 RFO step: Lambda=-2.38005509D-03 EMin= 3.10041174D-03 Quartic linear search produced a step of 0.91066. Iteration 1 RMS(Cart)= 0.06408911 RMS(Int)= 0.00298564 Iteration 2 RMS(Cart)= 0.00399370 RMS(Int)= 0.00130737 Iteration 3 RMS(Cart)= 0.00001038 RMS(Int)= 0.00130734 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00130734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82773 0.00296 -0.01257 0.01439 0.00158 2.82931 R2 2.10555 0.00028 0.00377 0.00329 0.00706 2.11262 R3 2.09314 0.00058 -0.00174 0.00307 0.00133 2.09447 R4 2.90058 0.00250 -0.00824 0.00758 -0.00052 2.90006 R5 2.69399 -0.00237 -0.03217 -0.01500 -0.04760 2.64639 R6 2.05367 -0.00031 -0.00323 -0.00131 -0.00453 2.04913 R7 3.97575 -0.00149 0.03790 0.04084 0.07874 4.05449 R8 2.54040 0.00532 -0.00070 0.01307 0.01273 2.55314 R9 2.07114 0.00015 -0.00026 -0.00049 -0.00074 2.07040 R10 2.82976 0.00238 -0.00126 0.00804 0.00710 2.83685 R11 2.56927 0.00881 -0.00151 0.02576 0.02403 2.59330 R12 2.08316 0.00070 0.00346 0.00649 0.00995 2.09311 R13 2.73968 -0.00294 -0.00681 -0.01503 -0.02170 2.71798 R14 2.08711 0.00060 0.00228 0.00366 0.00594 2.09305 R15 2.06062 0.00077 0.00367 0.00359 0.00726 2.06787 R16 2.09586 0.00068 0.00326 0.00377 0.00702 2.10288 R17 2.09195 0.00002 0.00082 -0.00002 0.00080 2.09276 R18 2.89260 0.00131 -0.00153 0.00398 0.00238 2.89498 R19 2.09565 -0.00019 -0.00260 -0.00208 -0.00467 2.09098 R20 2.10886 0.00012 0.00379 0.00128 0.00507 2.11393 A1 1.88910 -0.00033 -0.00428 -0.01333 -0.01625 1.87285 A2 1.93094 0.00018 -0.00605 0.00598 0.00082 1.93176 A3 2.01860 -0.00036 0.00573 0.01281 0.01412 2.03272 A4 1.83160 -0.00018 -0.00369 -0.00792 -0.01231 1.81929 A5 1.86847 0.00017 0.00196 -0.00583 -0.00282 1.86565 A6 1.91449 0.00052 0.00555 0.00538 0.01253 1.92702 A7 2.08346 0.00254 0.02057 0.04465 0.05992 2.14337 A8 1.95902 -0.00069 -0.00346 -0.00806 -0.01144 1.94757 A9 1.79903 -0.00343 -0.06569 -0.08103 -0.14399 1.65504 A10 2.01683 -0.00081 -0.00177 0.00349 0.00243 2.01927 A11 1.64911 0.00011 -0.01695 -0.02659 -0.03927 1.60984 A12 1.90351 0.00208 0.06354 0.05443 0.11622 2.01973 A13 2.05059 -0.00012 -0.00162 -0.00255 -0.00389 2.04670 A14 2.28380 0.00018 -0.00363 0.00037 -0.00508 2.27872 A15 1.94031 -0.00004 0.00275 -0.00096 0.00215 1.94246 A16 2.25208 0.00033 0.00895 0.02329 0.02760 2.27967 A17 2.00852 -0.00042 -0.01032 -0.00884 -0.01756 1.99096 A18 2.01618 0.00017 -0.00258 -0.01321 -0.01427 2.00192 A19 2.32485 0.00022 0.00855 0.01334 0.01894 2.34379 A20 2.02398 -0.00008 -0.00529 -0.00816 -0.01275 2.01123 A21 1.93419 -0.00016 -0.00334 -0.00554 -0.00808 1.92611 A22 2.26549 0.00049 0.01352 0.01915 0.02939 2.29488 A23 2.05294 -0.00025 -0.01304 -0.01318 -0.02466 2.02828 A24 1.96095 -0.00020 -0.00206 -0.00585 -0.00655 1.95440 A25 1.90565 -0.00055 -0.00071 0.00071 -0.00058 1.90508 A26 1.89617 -0.00006 -0.00332 -0.00063 -0.00335 1.89282 A27 1.99600 0.00161 -0.00245 0.01146 0.00891 2.00491 A28 1.84890 0.00002 0.00143 -0.00697 -0.00556 1.84334 A29 1.90980 -0.00045 -0.00316 -0.00107 -0.00436 1.90544 A30 1.90157 -0.00067 0.00855 -0.00492 0.00380 1.90537 A31 2.02918 0.00031 -0.01630 -0.00216 -0.02004 2.00914 A32 1.93746 -0.00022 0.01092 0.00860 0.01959 1.95705 A33 1.86062 0.00019 -0.00040 -0.00123 -0.00064 1.85998 A34 1.92393 0.00006 0.00776 0.00584 0.01437 1.93830 A35 1.87782 -0.00015 0.00499 -0.00277 0.00234 1.88016 A36 1.82079 -0.00025 -0.00671 -0.01010 -0.01700 1.80378 D1 -1.45484 -0.00105 -0.05702 -0.07957 -0.13771 -1.59255 D2 0.98704 -0.00009 -0.03850 -0.02626 -0.06491 0.92213 D3 3.03275 0.00005 -0.00323 -0.01284 -0.01413 3.01862 D4 2.83050 -0.00075 -0.04686 -0.06579 -0.11453 2.71597 D5 -1.01081 0.00021 -0.02834 -0.01248 -0.04173 -1.05254 D6 1.03490 0.00035 0.00692 0.00095 0.00905 1.04396 D7 0.64055 -0.00132 -0.05390 -0.08861 -0.14432 0.49624 D8 3.08244 -0.00036 -0.03537 -0.03529 -0.07152 3.01091 D9 -1.15504 -0.00023 -0.00011 -0.02187 -0.02074 -1.17578 D10 -0.93480 0.00027 0.05559 0.03129 0.08706 -0.84774 D11 -2.94363 0.00058 0.05608 0.03952 0.09575 -2.84788 D12 1.21131 0.00040 0.04916 0.03855 0.08724 1.29855 D13 1.17179 -0.00027 0.05522 0.01810 0.07313 1.24492 D14 -0.83704 0.00004 0.05571 0.02633 0.08182 -0.75522 D15 -2.96529 -0.00014 0.04879 0.02536 0.07331 -2.89198 D16 -3.13314 -0.00013 0.05462 0.00843 0.06334 -3.06981 D17 1.14121 0.00018 0.05511 0.01666 0.07203 1.21324 D18 -0.98704 -0.00001 0.04819 0.01569 0.06352 -0.92352 D19 -1.19841 0.00258 0.05370 0.11077 0.16610 -1.03231 D20 2.07139 0.00166 0.10418 0.09970 0.20484 2.27624 D21 2.66495 0.00148 0.03484 0.05939 0.09455 2.75950 D22 -0.34843 0.00057 0.08533 0.04832 0.13330 -0.21513 D23 0.68191 -0.00072 -0.02808 0.01072 -0.01772 0.66419 D24 -2.33147 -0.00164 0.02241 -0.00034 0.02102 -2.31045 D25 -3.11782 0.00065 0.03769 0.04173 0.07939 -3.03843 D26 0.00267 0.00002 0.00639 0.01736 0.02337 0.02603 D27 0.17735 0.00040 0.06216 0.07015 0.13136 0.30872 D28 -2.98535 -0.00024 0.03086 0.04578 0.07534 -2.91001 D29 0.14365 0.00003 -0.02609 -0.02096 -0.04670 0.09695 D30 -2.07390 -0.00012 -0.03313 -0.03513 -0.06741 -2.14132 D31 2.23669 0.00018 -0.03034 -0.02677 -0.05655 2.18015 D32 -2.85190 -0.00020 -0.00260 0.00619 0.00322 -2.84867 D33 1.21374 -0.00036 -0.00964 -0.00798 -0.01749 1.19625 D34 -0.75885 -0.00006 -0.00685 0.00038 -0.00662 -0.76547 D35 -0.12312 -0.00041 0.00296 -0.01436 -0.01181 -0.13493 D36 3.12018 -0.00102 0.02748 -0.01530 0.01110 3.13128 D37 2.88979 0.00047 -0.04797 -0.00297 -0.05093 2.83887 D38 -0.15009 -0.00014 -0.02346 -0.00392 -0.02802 -0.17811 D39 0.61113 -0.00188 -0.05845 -0.07960 -0.13960 0.47153 D40 -2.62789 -0.00130 -0.08236 -0.07913 -0.16272 -2.79060 D41 -2.51016 -0.00127 -0.02836 -0.05611 -0.08549 -2.59565 D42 0.53401 -0.00069 -0.05227 -0.05565 -0.10860 0.42540 D43 -1.54007 0.00044 -0.00862 0.00411 -0.00296 -1.54302 D44 0.68418 0.00045 0.00004 0.01959 0.02039 0.70457 D45 2.65937 0.00010 -0.00133 0.00914 0.00881 2.66818 D46 0.60379 0.00052 -0.01375 0.01238 -0.00072 0.60307 D47 2.82804 0.00053 -0.00508 0.02786 0.02262 2.85066 D48 -1.47996 0.00018 -0.00645 0.01741 0.01104 -1.46892 D49 2.61783 -0.00009 -0.00904 0.00074 -0.00764 2.61018 D50 -1.44111 -0.00007 -0.00037 0.01623 0.01570 -1.42541 D51 0.53408 -0.00042 -0.00174 0.00578 0.00412 0.53820 Item Value Threshold Converged? Maximum Force 0.008811 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.269496 0.001800 NO RMS Displacement 0.064753 0.001200 NO Predicted change in Energy=-2.210175D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.638993 -0.068074 0.535470 2 6 0 1.221681 1.293147 0.072267 3 6 0 -1.721258 -0.558136 0.267971 4 6 0 0.265658 2.063722 0.745600 5 6 0 -1.917509 0.726007 0.639228 6 6 0 -1.048393 1.799593 1.040143 7 1 0 2.517479 0.066247 1.213722 8 1 0 -2.594949 -1.118244 -0.083167 9 1 0 -2.964433 1.081641 0.574131 10 1 0 2.036101 -0.664598 -0.310045 11 1 0 2.054437 1.842808 -0.352248 12 1 0 0.584687 3.105245 0.946320 13 1 0 -1.585122 2.576026 1.593773 14 6 0 0.592772 -0.875675 1.315425 15 1 0 0.154718 -0.233197 2.111444 16 1 0 1.109851 -1.698123 1.847054 17 6 0 -0.537225 -1.460342 0.462100 18 1 0 -0.149228 -1.851234 -0.497588 19 1 0 -0.915929 -2.376696 0.980024 20 3 0 -0.229021 0.568854 -1.332801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497207 0.000000 3 C 3.406317 3.482304 0.000000 4 C 2.544555 1.400408 3.324170 0.000000 5 C 3.645550 3.240001 1.351063 2.562619 0.000000 6 C 3.311332 2.519228 2.570580 1.372316 1.438291 7 H 1.117948 2.118324 4.387618 3.046267 4.520448 8 H 4.405886 4.517260 1.095607 4.358307 2.093333 9 H 4.744984 4.221393 2.080406 3.380440 1.107594 10 H 1.108346 2.154579 3.803049 3.419442 4.297201 11 H 2.147582 1.084354 4.517198 2.110403 4.243421 12 H 3.369022 2.110315 4.381541 1.107627 3.466420 13 H 4.301882 3.440770 3.405768 2.099343 2.108129 14 C 1.534643 2.577743 2.559829 3.011936 3.053545 15 H 2.171182 2.761590 2.650144 2.674636 2.716913 16 H 2.158079 3.479953 3.436313 4.009656 4.062039 17 C 2.584515 3.290505 1.501198 3.625469 2.591656 18 H 2.728480 3.477249 2.174732 4.128502 3.325859 19 H 3.472030 4.342943 2.112519 4.600915 3.278120 20 Li 2.717644 2.145543 2.461574 2.607506 2.600882 6 7 8 9 10 6 C 0.000000 7 H 3.968635 0.000000 8 H 3.488185 5.405725 0.000000 9 H 2.098531 5.611726 2.325522 0.000000 10 H 4.172452 1.757193 4.658744 5.369960 0.000000 11 H 3.401202 2.413056 5.518788 5.160098 2.507828 12 H 2.092960 3.611467 5.385888 4.102408 4.230458 13 H 1.094272 4.824393 4.180850 2.274940 5.219140 14 C 3.150597 2.145242 3.489479 4.127264 2.184012 15 H 2.593723 2.545233 3.627712 3.717692 3.096663 16 H 4.188454 2.344254 4.217529 5.093841 2.564993 17 C 3.350015 3.496660 2.156056 3.516471 2.802039 18 H 4.062223 3.703599 2.586613 4.204250 2.493781 19 H 4.178822 4.220294 2.352272 4.039953 3.648293 20 Li 2.795881 3.778976 3.163147 3.373695 2.774565 11 12 13 14 15 11 H 0.000000 12 H 2.332422 0.000000 13 H 4.191777 2.325369 0.000000 14 C 3.508241 3.998003 4.090836 0.000000 15 H 3.740122 3.561963 3.344662 1.112796 0.000000 16 H 4.274034 4.915228 5.059188 1.107439 1.768669 17 C 4.276760 4.726282 4.321000 1.531957 2.169102 18 H 4.303860 5.214421 5.102569 2.188446 3.085040 19 H 5.329375 5.683719 5.035272 2.154469 2.649714 20 Li 2.792602 3.505680 3.799024 3.126517 3.557156 16 17 18 19 20 16 H 0.000000 17 C 2.165062 0.000000 18 H 2.665721 1.106498 0.000000 19 H 2.305642 1.118645 1.745645 0.000000 20 Li 4.128345 2.726590 2.561400 3.807527 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.327724 1.264917 0.005646 2 6 0 1.679428 -0.109524 0.484023 3 6 0 -1.797150 -0.060607 0.290508 4 6 0 1.262956 -1.272322 -0.175973 5 6 0 -1.297359 -1.263640 -0.067668 6 6 0 0.002943 -1.733244 -0.464367 7 1 0 2.147419 1.599331 -0.677051 8 1 0 -2.834406 -0.032521 0.642172 9 1 0 -2.006652 -2.110999 0.007503 10 1 0 1.357419 1.990385 0.843049 11 1 0 2.676898 -0.141268 0.908133 12 1 0 2.076869 -1.998300 -0.369204 13 1 0 -0.052235 -2.681696 -1.007344 14 6 0 0.013513 1.401999 -0.774859 15 1 0 -0.027223 0.616546 -1.562081 16 1 0 0.027122 2.367360 -1.317365 17 6 0 -1.255046 1.323436 0.080405 18 1 0 -1.126121 1.869811 1.033921 19 1 0 -2.055418 1.903412 -0.443427 20 3 0 0.064762 -0.229382 1.891802 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2702283 2.1418263 1.3950714 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.6554997357 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995450 0.008788 -0.001774 -0.094864 Ang= 10.94 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.402632623453E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 1.0015 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 0.001303432 -0.003919458 -0.001436217 2 6 0.004308356 0.000953632 0.003492568 3 6 0.000026255 -0.004071668 -0.003614976 4 6 0.001580902 0.003362375 -0.003311004 5 6 0.002033050 0.006149257 0.003575173 6 6 -0.009493702 -0.002876345 0.000430816 7 1 -0.000537233 0.000139226 -0.000657336 8 1 0.000658342 0.000223310 0.000407025 9 1 -0.000412628 -0.000889379 0.000811096 10 1 0.000010185 -0.001105969 0.000135688 11 1 0.001734695 0.000539021 -0.000587739 12 1 -0.001303308 -0.000137356 0.000344317 13 1 0.000859855 -0.000078282 -0.000557955 14 6 0.000837553 -0.000173026 -0.000157157 15 1 0.000362048 -0.000373515 -0.000154156 16 1 -0.000599588 -0.000056192 0.000025114 17 6 -0.001130906 0.000170834 0.002698379 18 1 0.000140995 -0.000297477 -0.000455857 19 1 0.000367057 0.001148275 0.000036299 20 3 -0.000745360 0.001292739 -0.001024081 ------------------------------------------------------------------- Cartesian Forces: Max 0.009493702 RMS 0.002177013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006553130 RMS 0.001287369 Search for a local minimum. Step number 7 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.47D-03 DEPred=-2.21D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-01 DXNew= 1.7629D+00 1.8546D+00 Trust test= 1.12D+00 RLast= 6.18D-01 DXMaxT set to 1.76D+00 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00698 0.00751 0.01461 0.01565 Eigenvalues --- 0.01873 0.01991 0.02186 0.02354 0.02766 Eigenvalues --- 0.03119 0.03581 0.04485 0.04684 0.05178 Eigenvalues --- 0.05761 0.06032 0.07591 0.08709 0.09042 Eigenvalues --- 0.09906 0.11588 0.12114 0.12654 0.13258 Eigenvalues --- 0.14963 0.15758 0.15900 0.15948 0.16071 Eigenvalues --- 0.18216 0.19005 0.21538 0.22061 0.22503 Eigenvalues --- 0.28535 0.28823 0.29097 0.31997 0.32275 Eigenvalues --- 0.32294 0.32725 0.32833 0.32840 0.32945 Eigenvalues --- 0.33111 0.33709 0.33845 0.34240 0.34725 Eigenvalues --- 0.35674 0.44046 0.55738 0.64972 RFO step: Lambda=-1.43740377D-03 EMin= 2.29535834D-03 Quartic linear search produced a step of 0.47336. Iteration 1 RMS(Cart)= 0.05746431 RMS(Int)= 0.00276026 Iteration 2 RMS(Cart)= 0.00341358 RMS(Int)= 0.00160107 Iteration 3 RMS(Cart)= 0.00000827 RMS(Int)= 0.00160106 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00160106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82931 0.00424 0.00075 0.00040 0.00034 2.82965 R2 2.11262 -0.00080 0.00334 -0.00214 0.00120 2.11382 R3 2.09447 0.00050 0.00063 -0.00058 0.00005 2.09452 R4 2.90006 0.00065 -0.00025 -0.00759 -0.00809 2.89197 R5 2.64639 0.00459 -0.02253 -0.00865 -0.03179 2.61460 R6 2.04913 0.00184 -0.00215 0.00197 -0.00017 2.04896 R7 4.05449 0.00074 0.03727 0.03903 0.07631 4.13079 R8 2.55314 0.00416 0.00603 0.00437 0.01120 2.56433 R9 2.07040 -0.00077 -0.00035 -0.00367 -0.00402 2.06637 R10 2.83685 0.00006 0.00336 -0.00619 -0.00217 2.83469 R11 2.59330 0.00655 0.01137 0.01070 0.02201 2.61531 R12 2.09311 -0.00044 0.00471 -0.00119 0.00352 2.09663 R13 2.71798 -0.00332 -0.01027 -0.01558 -0.02538 2.69260 R14 2.09305 0.00006 0.00281 0.00049 0.00330 2.09635 R15 2.06787 -0.00076 0.00344 -0.00201 0.00143 2.06930 R16 2.10288 -0.00047 0.00332 -0.00084 0.00248 2.10536 R17 2.09276 -0.00023 0.00038 -0.00050 -0.00012 2.09264 R18 2.89498 -0.00051 0.00113 -0.00480 -0.00383 2.89115 R19 2.09098 0.00055 -0.00221 0.00062 -0.00160 2.08938 R20 2.11393 -0.00105 0.00240 -0.00245 -0.00005 2.11388 A1 1.87285 0.00009 -0.00769 -0.01534 -0.02095 1.85191 A2 1.93176 0.00085 0.00039 0.01430 0.01612 1.94789 A3 2.03272 -0.00079 0.00668 0.00230 0.00255 2.03527 A4 1.81929 -0.00014 -0.00583 -0.00081 -0.00741 1.81188 A5 1.86565 -0.00024 -0.00134 -0.00519 -0.00503 1.86061 A6 1.92702 0.00023 0.00593 0.00276 0.01069 1.93771 A7 2.14337 0.00094 0.02836 0.02663 0.04736 2.19074 A8 1.94757 -0.00062 -0.00542 -0.00417 -0.00905 1.93852 A9 1.65504 0.00179 -0.06816 -0.01843 -0.08333 1.57171 A10 2.01927 0.00056 0.00115 0.00430 0.00638 2.02565 A11 1.60984 -0.00251 -0.01859 -0.03618 -0.04953 1.56031 A12 2.01973 -0.00050 0.05501 0.01684 0.06972 2.08945 A13 2.04670 -0.00005 -0.00184 -0.00135 -0.00332 2.04338 A14 2.27872 0.00021 -0.00241 -0.00378 -0.00800 2.27072 A15 1.94246 -0.00023 0.00102 -0.00119 -0.00026 1.94220 A16 2.27967 -0.00018 0.01306 0.01037 0.01848 2.29815 A17 1.99096 0.00131 -0.00831 0.00102 -0.00509 1.98587 A18 2.00192 -0.00103 -0.00675 -0.01277 -0.01723 1.98468 A19 2.34379 0.00005 0.00896 0.00672 0.01319 2.35698 A20 2.01123 -0.00075 -0.00604 -0.00964 -0.01476 1.99648 A21 1.92611 0.00073 -0.00383 0.00364 0.00083 1.92694 A22 2.29488 0.00037 0.01391 0.01044 0.02117 2.31605 A23 2.02828 -0.00080 -0.01167 -0.01269 -0.02273 2.00554 A24 1.95440 0.00053 -0.00310 0.00266 0.00107 1.95547 A25 1.90508 -0.00047 -0.00027 -0.00210 -0.00279 1.90228 A26 1.89282 -0.00005 -0.00158 0.00249 0.00178 1.89460 A27 2.00491 0.00138 0.00422 0.00110 0.00453 2.00944 A28 1.84334 0.00009 -0.00263 -0.00058 -0.00333 1.84001 A29 1.90544 -0.00046 -0.00206 0.00462 0.00246 1.90790 A30 1.90537 -0.00059 0.00180 -0.00570 -0.00334 1.90203 A31 2.00914 0.00173 -0.00949 0.00476 -0.00674 2.00241 A32 1.95705 -0.00046 0.00927 -0.00103 0.00834 1.96539 A33 1.85998 -0.00058 -0.00030 -0.00117 -0.00026 1.85972 A34 1.93830 -0.00079 0.00680 -0.00172 0.00600 1.94430 A35 1.88016 -0.00042 0.00111 -0.00161 -0.00026 1.87990 A36 1.80378 0.00037 -0.00805 0.00024 -0.00805 1.79574 D1 -1.59255 -0.00141 -0.06519 -0.09980 -0.16621 -1.75875 D2 0.92213 0.00014 -0.03073 -0.05655 -0.08753 0.83460 D3 3.01862 0.00029 -0.00669 -0.04831 -0.05276 2.96586 D4 2.71597 -0.00172 -0.05421 -0.09767 -0.15392 2.56205 D5 -1.05254 -0.00017 -0.01976 -0.05442 -0.07524 -1.12778 D6 1.04396 -0.00003 0.00428 -0.04618 -0.04048 1.00348 D7 0.49624 -0.00215 -0.06831 -0.11653 -0.18653 0.30971 D8 3.01091 -0.00060 -0.03386 -0.07328 -0.10786 2.90306 D9 -1.17578 -0.00046 -0.00982 -0.06504 -0.07309 -1.24887 D10 -0.84774 0.00018 0.04121 0.07022 0.11138 -0.73635 D11 -2.84788 0.00034 0.04533 0.07069 0.11584 -2.73204 D12 1.29855 0.00019 0.04130 0.07544 0.11569 1.41424 D13 1.24492 -0.00038 0.03462 0.04808 0.08245 1.32738 D14 -0.75522 -0.00022 0.03873 0.04854 0.08691 -0.66831 D15 -2.89198 -0.00037 0.03470 0.05330 0.08676 -2.80522 D16 -3.06981 -0.00056 0.02998 0.04571 0.07624 -2.99357 D17 1.21324 -0.00039 0.03409 0.04617 0.08069 1.29393 D18 -0.92352 -0.00054 0.03007 0.05093 0.08054 -0.84298 D19 -1.03231 0.00171 0.07862 0.07418 0.15490 -0.87742 D20 2.27624 0.00098 0.09697 0.08632 0.18490 2.46114 D21 2.75950 0.00047 0.04476 0.03160 0.07676 2.83627 D22 -0.21513 -0.00026 0.06310 0.04373 0.10677 -0.10836 D23 0.66419 0.00232 -0.00839 0.03167 0.02284 0.68702 D24 -2.31045 0.00159 0.00995 0.04380 0.05284 -2.25760 D25 -3.03843 -0.00075 0.03758 -0.00745 0.03016 -3.00827 D26 0.02603 -0.00017 0.01106 0.00617 0.01703 0.04306 D27 0.30872 -0.00024 0.06218 0.03464 0.09598 0.40469 D28 -2.91001 0.00034 0.03566 0.04826 0.08285 -2.82716 D29 0.09695 -0.00072 -0.02211 -0.04794 -0.06960 0.02735 D30 -2.14132 -0.00072 -0.03191 -0.04878 -0.07976 -2.22108 D31 2.18015 -0.00061 -0.02677 -0.04791 -0.07415 2.10600 D32 -2.84867 -0.00025 0.00153 -0.00781 -0.00655 -2.85522 D33 1.19625 -0.00025 -0.00828 -0.00866 -0.01671 1.17954 D34 -0.76547 -0.00014 -0.00313 -0.00779 -0.01110 -0.77657 D35 -0.13493 0.00072 -0.00559 0.01228 0.00658 -0.12835 D36 3.13128 -0.00043 0.00525 0.00794 0.01244 -3.13947 D37 2.83887 0.00164 -0.02411 0.00116 -0.02248 2.81639 D38 -0.17811 0.00049 -0.01326 -0.00319 -0.01662 -0.19473 D39 0.47153 -0.00097 -0.06608 -0.03221 -0.09954 0.37199 D40 -2.79060 0.00006 -0.07702 -0.02890 -0.10664 -2.89725 D41 -2.59565 -0.00148 -0.04047 -0.04490 -0.08625 -2.68190 D42 0.42540 -0.00045 -0.05141 -0.04159 -0.09336 0.33205 D43 -1.54302 0.00007 -0.00140 0.02158 0.02196 -1.52106 D44 0.70457 0.00021 0.00965 0.02272 0.03328 0.73785 D45 2.66818 0.00003 0.00417 0.02125 0.02662 2.69480 D46 0.60307 0.00008 -0.00034 0.02320 0.02347 0.62654 D47 2.85066 0.00022 0.01071 0.02434 0.03479 2.88544 D48 -1.46892 0.00004 0.00523 0.02288 0.02813 -1.44078 D49 2.61018 -0.00038 -0.00362 0.02192 0.01902 2.62920 D50 -1.42541 -0.00024 0.00743 0.02305 0.03033 -1.39508 D51 0.53820 -0.00042 0.00195 0.02159 0.02368 0.56188 Item Value Threshold Converged? Maximum Force 0.006553 0.000450 NO RMS Force 0.001287 0.000300 NO Maximum Displacement 0.290727 0.001800 NO RMS Displacement 0.057041 0.001200 NO Predicted change in Energy=-1.289753D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.627672 -0.078882 0.499811 2 6 0 1.264658 1.330362 0.147071 3 6 0 -1.714495 -0.566811 0.251482 4 6 0 0.269310 2.078940 0.749748 5 6 0 -1.910397 0.715442 0.650059 6 6 0 -1.060098 1.799306 1.014011 7 1 0 2.542721 -0.012716 1.139763 8 1 0 -2.593919 -1.123914 -0.083098 9 1 0 -2.969578 1.044638 0.630021 10 1 0 1.966891 -0.647619 -0.388984 11 1 0 2.132130 1.881508 -0.198402 12 1 0 0.539384 3.144617 0.899263 13 1 0 -1.610983 2.604939 1.510567 14 6 0 0.592225 -0.874182 1.298157 15 1 0 0.162289 -0.218008 2.089253 16 1 0 1.113733 -1.686595 1.840647 17 6 0 -0.543159 -1.478192 0.469448 18 1 0 -0.165623 -1.917765 -0.472207 19 1 0 -0.931437 -2.369461 1.022791 20 3 0 -0.198012 0.593362 -1.300577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497388 0.000000 3 C 3.386713 3.533485 0.000000 4 C 2.561994 1.383585 3.344211 0.000000 5 C 3.629251 3.272934 1.356987 2.572972 0.000000 6 C 3.319051 2.525071 2.570641 1.383964 1.424861 7 H 1.118584 2.103031 4.384056 3.113765 4.538754 8 H 4.387905 4.578762 1.093478 4.376069 2.094744 9 H 4.734339 4.271257 2.077329 3.402133 1.109340 10 H 1.108372 2.166309 3.737556 3.407729 4.239211 11 H 2.141286 1.084261 4.581832 2.099540 4.292042 12 H 3.425621 2.093642 4.390249 1.109488 3.458963 13 H 4.325900 3.428261 3.414089 2.095476 2.097694 14 C 1.530363 2.576272 2.551659 3.020919 3.034807 15 H 2.166341 2.717487 2.649790 2.661145 2.690472 16 H 2.155625 3.463092 3.431943 4.010282 4.041367 17 C 2.582925 3.355608 1.500051 3.659489 2.591137 18 H 2.746310 3.602712 2.178946 4.201903 3.352238 19 H 3.474090 4.390718 2.111314 4.615692 3.257901 20 Li 2.650741 2.185922 2.460611 2.574716 2.598489 6 7 8 9 10 6 C 0.000000 7 H 4.034791 0.000000 8 H 3.478716 5.395852 0.000000 9 H 2.088800 5.635892 2.313498 0.000000 10 H 4.137451 1.752641 4.595804 5.317033 0.000000 11 H 3.415703 2.355282 5.601910 5.235844 2.541675 12 H 2.093173 3.746992 5.385441 4.098197 4.251872 13 H 1.095028 4.923704 4.172562 2.248484 5.195056 14 C 3.155701 2.138141 3.481630 4.100575 2.188032 15 H 2.592283 2.571018 3.624425 3.678618 3.095612 16 H 4.190510 2.309787 4.214747 5.059514 2.603575 17 C 3.362405 3.481321 2.153239 3.503993 2.779768 18 H 4.101895 3.682768 2.584227 4.225270 2.483508 19 H 4.170761 4.199726 2.353344 3.995543 3.654880 20 Li 2.748601 3.719436 3.189305 3.407702 2.656660 11 12 13 14 15 11 H 0.000000 12 H 2.310228 0.000000 13 H 4.177897 2.299787 0.000000 14 C 3.493541 4.038893 4.123533 0.000000 15 H 3.677174 3.586854 3.383548 1.114110 0.000000 16 H 4.233936 4.955471 5.094143 1.107376 1.767427 17 C 4.346353 4.767285 4.346969 1.529929 2.170136 18 H 4.448496 5.292039 5.145416 2.190340 3.091565 19 H 5.380288 5.708208 5.044241 2.152494 2.638622 20 Li 2.881609 3.448470 3.734361 3.087325 3.504152 16 17 18 19 20 16 H 0.000000 17 C 2.160766 0.000000 18 H 2.653202 1.105654 0.000000 19 H 2.306060 1.118619 1.739402 0.000000 20 Li 4.097092 2.746535 2.644430 3.835919 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144518 1.418124 0.038186 2 6 0 1.733230 0.092914 0.411562 3 6 0 -1.780233 -0.268023 0.307563 4 6 0 1.417521 -1.120470 -0.173531 5 6 0 -1.138124 -1.401201 -0.073251 6 6 0 0.201603 -1.729477 -0.430456 7 1 0 1.904275 1.924127 -0.608313 8 1 0 -2.816082 -0.371417 0.642260 9 1 0 -1.764878 -2.315935 -0.040452 10 1 0 1.056649 2.087832 0.916967 11 1 0 2.755049 0.203711 0.756864 12 1 0 2.290503 -1.791095 -0.311828 13 1 0 0.269793 -2.710407 -0.912341 14 6 0 -0.159850 1.387912 -0.761641 15 1 0 -0.089057 0.594823 -1.540897 16 1 0 -0.253822 2.340448 -1.318532 17 6 0 -1.426277 1.169953 0.068624 18 1 0 -1.404057 1.762900 1.001572 19 1 0 -2.282829 1.619997 -0.492702 20 3 0 0.126710 -0.214461 1.861689 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2871515 2.1360665 1.3793410 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.5556499217 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998155 0.001220 -0.002405 -0.060661 Ang= 6.96 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.389728599027E-01 A.U. after 14 cycles NFock= 13 Conv=0.69D-08 -V/T= 1.0014 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 0.003928211 -0.002656423 -0.000201222 2 6 0.007295777 -0.002196754 0.002458504 3 6 0.000857365 -0.002427732 -0.002622115 4 6 -0.003905273 0.005152078 -0.002230295 5 6 -0.000469508 0.002399810 0.002043336 6 6 -0.005477815 0.000507718 0.000093766 7 1 0.000364272 -0.000431114 -0.000406843 8 1 0.000531434 0.000266371 -0.000188451 9 1 -0.000292161 -0.000698279 0.000100179 10 1 -0.000326729 -0.000896549 0.000056425 11 1 0.002021226 0.001145767 -0.001698127 12 1 -0.001094289 -0.000461104 0.001239360 13 1 0.000933186 -0.000215819 -0.000114317 14 6 0.000588944 -0.001086731 0.001095522 15 1 0.000082605 -0.000672977 -0.000073518 16 1 -0.000266841 -0.000202654 0.000237958 17 6 -0.001506717 0.000839318 0.001509716 18 1 0.000302504 0.000728204 -0.001216969 19 1 0.000093048 0.001072352 0.000300507 20 3 -0.003659241 -0.000165484 -0.000383416 ------------------------------------------------------------------- Cartesian Forces: Max 0.007295777 RMS 0.001946740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008761244 RMS 0.001507495 Search for a local minimum. Step number 8 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.29D-03 DEPred=-1.29D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 6.22D-01 DXNew= 2.9649D+00 1.8667D+00 Trust test= 1.00D+00 RLast= 6.22D-01 DXMaxT set to 1.87D+00 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00202 0.00662 0.00685 0.01513 0.01579 Eigenvalues --- 0.01857 0.01972 0.02142 0.02309 0.02632 Eigenvalues --- 0.03328 0.03616 0.04549 0.04652 0.05112 Eigenvalues --- 0.05917 0.06482 0.07853 0.08760 0.09096 Eigenvalues --- 0.09884 0.11605 0.12518 0.12754 0.13813 Eigenvalues --- 0.15293 0.15612 0.15817 0.15956 0.16017 Eigenvalues --- 0.18402 0.19206 0.21663 0.22073 0.24538 Eigenvalues --- 0.28549 0.28717 0.29416 0.32246 0.32273 Eigenvalues --- 0.32341 0.32724 0.32835 0.32880 0.32931 Eigenvalues --- 0.33211 0.33699 0.33818 0.34240 0.34768 Eigenvalues --- 0.35244 0.44670 0.55825 0.58190 RFO step: Lambda=-2.10798023D-03 EMin= 2.02080595D-03 Quartic linear search produced a step of 0.33447. Iteration 1 RMS(Cart)= 0.05638577 RMS(Int)= 0.00250682 Iteration 2 RMS(Cart)= 0.00287596 RMS(Int)= 0.00165761 Iteration 3 RMS(Cart)= 0.00000518 RMS(Int)= 0.00165761 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00165761 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82965 0.00435 0.00011 0.01893 0.01830 2.84796 R2 2.11382 0.00004 0.00040 0.00179 0.00219 2.11601 R3 2.09452 0.00031 0.00002 0.00126 0.00127 2.09579 R4 2.89197 0.00082 -0.00271 -0.00143 -0.00434 2.88763 R5 2.61460 0.00876 -0.01063 0.00636 -0.00482 2.60977 R6 2.04896 0.00274 -0.00006 0.00938 0.00932 2.05828 R7 4.13079 0.00276 0.02552 0.07229 0.09781 4.22861 R8 2.56433 0.00238 0.00374 0.01257 0.01693 2.58127 R9 2.06637 -0.00051 -0.00135 -0.00406 -0.00540 2.06097 R10 2.83469 -0.00007 -0.00072 -0.00091 -0.00094 2.83374 R11 2.61531 0.00373 0.00736 0.02195 0.02916 2.64447 R12 2.09663 -0.00054 0.00118 0.00124 0.00242 2.09905 R13 2.69260 -0.00046 -0.00849 -0.02102 -0.02922 2.66338 R14 2.09635 0.00007 0.00110 0.00331 0.00441 2.10076 R15 2.06930 -0.00068 0.00048 -0.00072 -0.00024 2.06906 R16 2.10536 -0.00048 0.00083 0.00054 0.00137 2.10673 R17 2.09264 0.00014 -0.00004 0.00057 0.00053 2.09317 R18 2.89115 0.00021 -0.00128 0.00073 -0.00047 2.89067 R19 2.08938 0.00085 -0.00053 0.00178 0.00125 2.09063 R20 2.11388 -0.00074 -0.00002 -0.00176 -0.00178 2.11210 A1 1.85191 0.00121 -0.00701 -0.00195 -0.00732 1.84459 A2 1.94789 0.00073 0.00539 0.01129 0.01753 1.96541 A3 2.03527 -0.00190 0.00085 -0.00741 -0.01065 2.02461 A4 1.81188 -0.00043 -0.00248 -0.00614 -0.00911 1.80277 A5 1.86061 0.00055 -0.00168 0.00644 0.00560 1.86621 A6 1.93771 0.00007 0.00358 -0.00242 0.00264 1.94035 A7 2.19074 0.00265 0.01584 0.04829 0.05576 2.24649 A8 1.93852 -0.00146 -0.00303 -0.00473 -0.00935 1.92917 A9 1.57171 0.00197 -0.02787 -0.06723 -0.08965 1.48206 A10 2.02565 -0.00005 0.00214 0.01133 0.01204 2.03769 A11 1.56031 -0.00414 -0.01657 -0.07301 -0.08257 1.47775 A12 2.08945 0.00103 0.02332 0.05593 0.07700 2.16645 A13 2.04338 -0.00058 -0.00111 -0.00469 -0.00563 2.03775 A14 2.27072 0.00133 -0.00268 0.00076 -0.00431 2.26641 A15 1.94220 -0.00076 -0.00009 -0.00417 -0.00411 1.93809 A16 2.29815 -0.00087 0.00618 0.01376 0.01583 2.31397 A17 1.98587 0.00196 -0.00170 0.00729 0.00744 1.99331 A18 1.98468 -0.00106 -0.00576 -0.01982 -0.02345 1.96123 A19 2.35698 -0.00058 0.00441 0.00215 0.00413 2.36111 A20 1.99648 -0.00044 -0.00494 -0.01257 -0.01657 1.97990 A21 1.92694 0.00100 0.00028 0.00804 0.00921 1.93615 A22 2.31605 -0.00166 0.00708 0.00765 0.01186 2.32791 A23 2.00554 0.00018 -0.00760 -0.01703 -0.02326 1.98229 A24 1.95547 0.00148 0.00036 0.01040 0.01224 1.96772 A25 1.90228 0.00124 -0.00093 0.00193 0.00099 1.90328 A26 1.89460 0.00069 0.00060 0.00508 0.00608 1.90069 A27 2.00944 -0.00238 0.00152 -0.00212 -0.00127 2.00818 A28 1.84001 -0.00051 -0.00111 -0.00399 -0.00521 1.83480 A29 1.90790 0.00012 0.00082 -0.00020 0.00029 1.90819 A30 1.90203 0.00100 -0.00112 -0.00089 -0.00126 1.90076 A31 2.00241 0.00309 -0.00225 0.01385 0.00937 2.01177 A32 1.96539 -0.00127 0.00279 -0.00428 -0.00096 1.96442 A33 1.85972 -0.00106 -0.00009 -0.00513 -0.00435 1.85537 A34 1.94430 -0.00118 0.00201 -0.00086 0.00195 1.94625 A35 1.87990 -0.00077 -0.00009 -0.00597 -0.00558 1.87432 A36 1.79574 0.00098 -0.00269 0.00037 -0.00261 1.79313 D1 -1.75875 -0.00208 -0.05559 -0.10673 -0.16396 -1.92271 D2 0.83460 -0.00005 -0.02928 0.00166 -0.02795 0.80665 D3 2.96586 0.00162 -0.01765 0.03135 0.01585 2.98172 D4 2.56205 -0.00258 -0.05148 -0.10381 -0.15746 2.40459 D5 -1.12778 -0.00056 -0.02517 0.00458 -0.02144 -1.14923 D6 1.00348 0.00112 -0.01354 0.03427 0.02236 1.02584 D7 0.30971 -0.00165 -0.06239 -0.10443 -0.16842 0.14128 D8 2.90306 0.00038 -0.03607 0.00396 -0.03241 2.87065 D9 -1.24887 0.00205 -0.02445 0.03365 0.01139 -1.23747 D10 -0.73635 -0.00054 0.03725 0.02907 0.06581 -0.67054 D11 -2.73204 -0.00095 0.03874 0.03008 0.06822 -2.66382 D12 1.41424 -0.00112 0.03869 0.02880 0.06607 1.48030 D13 1.32738 0.00024 0.02758 0.02677 0.05414 1.38152 D14 -0.66831 -0.00017 0.02907 0.02778 0.05655 -0.61176 D15 -2.80522 -0.00034 0.02902 0.02650 0.05439 -2.75083 D16 -2.99357 0.00007 0.02550 0.02186 0.04773 -2.94584 D17 1.29393 -0.00035 0.02699 0.02288 0.05013 1.34406 D18 -0.84298 -0.00052 0.02694 0.02160 0.04798 -0.79500 D19 -0.87742 0.00028 0.05181 0.11348 0.16817 -0.70925 D20 2.46114 0.00016 0.06184 0.10753 0.17222 2.63336 D21 2.83627 -0.00151 0.02567 0.00394 0.02971 2.86597 D22 -0.10836 -0.00162 0.03571 -0.00201 0.03376 -0.07460 D23 0.68702 -0.00029 0.00764 -0.02198 -0.01548 0.67154 D24 -2.25760 -0.00041 0.01767 -0.02792 -0.01143 -2.26904 D25 -3.00827 0.00034 0.01009 0.05537 0.06528 -2.94299 D26 0.04306 0.00007 0.00570 0.01743 0.02339 0.06645 D27 0.40469 0.00058 0.03210 0.09626 0.12798 0.53267 D28 -2.82716 0.00031 0.02771 0.05833 0.08609 -2.74107 D29 0.02735 -0.00043 -0.02328 -0.03521 -0.05833 -0.03097 D30 -2.22108 -0.00036 -0.02668 -0.04255 -0.06879 -2.28987 D31 2.10600 -0.00029 -0.02480 -0.03798 -0.06277 2.04323 D32 -2.85522 -0.00020 -0.00219 0.00393 0.00175 -2.85347 D33 1.17954 -0.00013 -0.00559 -0.00341 -0.00872 1.17082 D34 -0.77657 -0.00007 -0.00371 0.00117 -0.00269 -0.77926 D35 -0.12835 -0.00039 0.00220 -0.00607 -0.00299 -0.13134 D36 -3.13947 -0.00054 0.00416 -0.01728 -0.01263 3.13109 D37 2.81639 -0.00001 -0.00752 0.00225 -0.00436 2.81203 D38 -0.19473 -0.00016 -0.00556 -0.00896 -0.01399 -0.20873 D39 0.37199 -0.00046 -0.03329 -0.10946 -0.14286 0.22914 D40 -2.89725 -0.00038 -0.03567 -0.10005 -0.13529 -3.03254 D41 -2.68190 -0.00016 -0.02885 -0.07185 -0.10076 -2.78266 D42 0.33205 -0.00007 -0.03123 -0.06244 -0.09319 0.23885 D43 -1.52106 -0.00014 0.00735 0.01153 0.01965 -1.50141 D44 0.73785 -0.00029 0.01113 0.01696 0.02851 0.76635 D45 2.69480 -0.00015 0.00890 0.01367 0.02332 2.71812 D46 0.62654 -0.00013 0.00785 0.01239 0.02027 0.64681 D47 2.88544 -0.00028 0.01163 0.01782 0.02913 2.91457 D48 -1.44078 -0.00015 0.00941 0.01453 0.02394 -1.41684 D49 2.62920 -0.00013 0.00636 0.00706 0.01355 2.64275 D50 -1.39508 -0.00028 0.01015 0.01248 0.02241 -1.37267 D51 0.56188 -0.00015 0.00792 0.00919 0.01722 0.57910 Item Value Threshold Converged? Maximum Force 0.008761 0.000450 NO RMS Force 0.001507 0.000300 NO Maximum Displacement 0.258018 0.001800 NO RMS Displacement 0.056288 0.001200 NO Predicted change in Energy=-1.375824D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637722 -0.092968 0.486713 2 6 0 1.304117 1.353910 0.228799 3 6 0 -1.701078 -0.556670 0.227023 4 6 0 0.265109 2.105440 0.741554 5 6 0 -1.909174 0.719444 0.667526 6 6 0 -1.083639 1.818274 0.979722 7 1 0 2.580186 -0.083256 1.091272 8 1 0 -2.580072 -1.111679 -0.102802 9 1 0 -2.982235 1.008693 0.693911 10 1 0 1.932110 -0.633646 -0.435774 11 1 0 2.190295 1.898575 -0.094274 12 1 0 0.489141 3.189497 0.833412 13 1 0 -1.639854 2.655940 1.413019 14 6 0 0.604803 -0.886475 1.285718 15 1 0 0.184272 -0.234027 2.085920 16 1 0 1.119761 -1.707052 1.822722 17 6 0 -0.539637 -1.476229 0.459664 18 1 0 -0.169402 -1.937126 -0.475448 19 1 0 -0.941781 -2.353039 1.024186 20 3 0 -0.247333 0.541365 -1.164039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.507073 0.000000 3 C 3.380835 3.561112 0.000000 4 C 2.604229 1.381033 3.349249 0.000000 5 C 3.643237 3.304582 1.365948 2.579529 0.000000 6 C 3.361801 2.545760 2.566738 1.399396 1.409397 7 H 1.119743 2.106575 4.393207 3.205039 4.580201 8 H 4.378937 4.612593 1.090619 4.376968 2.096788 9 H 4.754008 4.325311 2.075984 3.427881 1.111676 10 H 1.109045 2.187788 3.693952 3.415786 4.219429 11 H 2.146888 1.089195 4.612401 2.108967 4.333166 12 H 3.494855 2.097408 4.381613 1.110769 3.446824 13 H 4.376875 3.429959 3.425084 2.093513 2.092441 14 C 1.528066 2.573994 2.558650 3.059913 3.046508 15 H 2.165612 2.687842 2.667234 2.699437 2.702492 16 H 2.158350 3.456020 3.439006 4.053943 4.049297 17 C 2.579736 3.385619 1.499552 3.681770 2.596116 18 H 2.755426 3.673982 2.178337 4.244083 3.374990 19 H 3.471402 4.406605 2.106879 4.627580 3.240864 20 Li 2.584723 2.237683 2.292184 2.517978 2.479527 6 7 8 9 10 6 C 0.000000 7 H 4.129391 0.000000 8 H 3.463494 5.395529 0.000000 9 H 2.083693 5.682498 2.300536 0.000000 10 H 4.136458 1.747800 4.549634 5.303231 0.000000 11 H 3.446528 2.342048 5.640753 5.307371 2.568157 12 H 2.091721 3.892284 5.366254 4.101929 4.278951 13 H 1.094900 5.041374 4.168534 2.243330 5.195993 14 C 3.203144 2.141287 3.481685 4.099846 2.188425 15 H 2.653905 2.598549 3.633507 3.675433 3.094119 16 H 4.241879 2.303167 4.213179 5.047361 2.629243 17 C 3.379371 3.474565 2.147706 3.492276 2.760668 18 H 4.129936 3.667654 2.575181 4.237603 2.473254 19 H 4.173961 4.190545 2.344157 3.946362 3.653361 20 Li 2.631656 3.670347 3.049663 3.339171 2.580890 11 12 13 14 15 11 H 0.000000 12 H 2.328305 0.000000 13 H 4.185160 2.270076 0.000000 14 C 3.489222 4.102622 4.195640 0.000000 15 H 3.650392 3.658174 3.483122 1.114835 0.000000 16 H 4.221548 5.035137 5.178709 1.107656 1.764713 17 C 4.375920 4.792397 4.381117 1.529679 2.170672 18 H 4.519520 5.331891 5.179265 2.192023 3.096164 19 H 5.397876 5.727445 5.072313 2.147354 2.624020 20 Li 2.988051 3.397766 3.612723 2.960772 3.368939 16 17 18 19 20 16 H 0.000000 17 C 2.159817 0.000000 18 H 2.645082 1.106315 0.000000 19 H 2.303240 1.117676 1.737370 0.000000 20 Li 3.980586 2.606250 2.573547 3.694341 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.123292 1.448695 0.068542 2 6 0 1.769673 0.117744 0.354954 3 6 0 -1.768296 -0.285636 0.315236 4 6 0 1.440787 -1.127370 -0.143824 5 6 0 -1.122248 -1.415279 -0.099905 6 6 0 0.214549 -1.755427 -0.389169 7 1 0 1.870492 2.024594 -0.534663 8 1 0 -2.805140 -0.401701 0.632936 9 1 0 -1.774668 -2.315111 -0.121685 10 1 0 1.000077 2.067872 0.980364 11 1 0 2.796842 0.256064 0.689823 12 1 0 2.297536 -1.830859 -0.213753 13 1 0 0.314213 -2.762857 -0.806251 14 6 0 -0.168003 1.404563 -0.747298 15 1 0 -0.074291 0.620998 -1.534763 16 1 0 -0.275993 2.358361 -1.300027 17 6 0 -1.439786 1.156026 0.065544 18 1 0 -1.454044 1.761030 0.991666 19 1 0 -2.296006 1.576654 -0.516830 20 3 0 0.033724 -0.204980 1.729565 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2968509 2.1664111 1.3593696 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.2971690694 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 0.000274 0.003668 -0.005231 Ang= 0.73 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.389253293344E-01 A.U. after 15 cycles NFock= 14 Conv=0.22D-08 -V/T= 1.0014 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 0.003161427 0.004220899 0.001267099 2 6 0.003150034 0.000258672 0.006749277 3 6 -0.001556652 -0.004320709 0.000905366 4 6 0.004470127 -0.002199148 -0.005142179 5 6 -0.005257396 0.001530431 0.003388320 6 6 -0.001073179 0.001764622 0.000685159 7 1 -0.000425817 -0.000089838 -0.000580022 8 1 -0.000459925 -0.000186196 -0.000031085 9 1 0.000111825 -0.000323129 0.000287509 10 1 -0.000453914 0.000718346 -0.000066354 11 1 -0.000413771 0.000630014 0.000083053 12 1 0.000386987 -0.001769607 0.000852824 13 1 0.000496359 -0.000343135 0.000332585 14 6 -0.000118197 -0.000675104 0.002083511 15 1 -0.000110980 -0.000466987 -0.000221486 16 1 0.000022157 -0.000093319 -0.000000486 17 6 -0.001602515 -0.001449666 0.002500939 18 1 0.000729244 0.000121501 -0.001229026 19 1 -0.000178220 0.000204640 0.000622731 20 3 -0.000877595 0.002467712 -0.012487735 ------------------------------------------------------------------- Cartesian Forces: Max 0.012487735 RMS 0.002557444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011263008 RMS 0.002993483 Search for a local minimum. Step number 9 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -4.75D-05 DEPred=-1.38D-03 R= 3.45D-02 Trust test= 3.45D-02 RLast= 5.62D-01 DXMaxT set to 9.33D-01 ITU= -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00252 0.00668 0.00817 0.01535 0.01601 Eigenvalues --- 0.01803 0.01963 0.02066 0.02348 0.02633 Eigenvalues --- 0.03310 0.03520 0.04559 0.04651 0.05075 Eigenvalues --- 0.05917 0.07162 0.08645 0.08845 0.09069 Eigenvalues --- 0.10031 0.12518 0.12676 0.13450 0.14742 Eigenvalues --- 0.14959 0.15415 0.15707 0.15937 0.16205 Eigenvalues --- 0.17401 0.19425 0.21808 0.22026 0.27816 Eigenvalues --- 0.28593 0.28832 0.31543 0.32196 0.32272 Eigenvalues --- 0.32706 0.32771 0.32830 0.32899 0.32978 Eigenvalues --- 0.33692 0.33777 0.34202 0.34651 0.35195 Eigenvalues --- 0.40544 0.43592 0.55867 0.59703 RFO step: Lambda=-1.99134302D-03 EMin= 2.51866297D-03 Quartic linear search produced a step of -0.46090. Iteration 1 RMS(Cart)= 0.02588915 RMS(Int)= 0.00082614 Iteration 2 RMS(Cart)= 0.00060004 RMS(Int)= 0.00059515 Iteration 3 RMS(Cart)= 0.00000060 RMS(Int)= 0.00059515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84796 -0.00145 -0.00844 0.00033 -0.00796 2.84000 R2 2.11601 -0.00067 -0.00101 -0.00033 -0.00134 2.11467 R3 2.09579 -0.00042 -0.00059 -0.00169 -0.00228 2.09351 R4 2.88763 0.00684 0.00200 0.00549 0.00747 2.89509 R5 2.60977 -0.00289 0.00222 -0.00840 -0.00601 2.60377 R6 2.05828 -0.00005 -0.00430 0.00462 0.00032 2.05861 R7 4.22861 0.00749 -0.04508 0.10518 0.06010 4.28871 R8 2.58127 0.00389 -0.00780 0.01176 0.00381 2.58508 R9 2.06097 0.00047 0.00249 -0.00323 -0.00074 2.06023 R10 2.83374 0.00193 0.00044 -0.00177 -0.00151 2.83224 R11 2.64447 0.00558 -0.01344 0.02291 0.00957 2.65404 R12 2.09905 -0.00158 -0.00112 -0.00423 -0.00534 2.09371 R13 2.66338 0.00375 0.01347 -0.01293 0.00051 2.66389 R14 2.10076 -0.00019 -0.00203 0.00159 -0.00045 2.10031 R15 2.06906 -0.00038 0.00011 -0.00214 -0.00203 2.06703 R16 2.10673 -0.00039 -0.00063 -0.00078 -0.00141 2.10532 R17 2.09317 0.00008 -0.00024 0.00119 0.00095 2.09411 R18 2.89067 0.00222 0.00022 0.00483 0.00501 2.89568 R19 2.09063 0.00123 -0.00058 0.00399 0.00341 2.09404 R20 2.11210 0.00022 0.00082 -0.00173 -0.00091 2.11119 A1 1.84459 0.00035 0.00337 0.00084 0.00379 1.84838 A2 1.96541 -0.00177 -0.00808 0.00474 -0.00353 1.96189 A3 2.02461 0.00150 0.00491 -0.01081 -0.00505 2.01957 A4 1.80277 0.00030 0.00420 -0.00347 0.00086 1.80363 A5 1.86621 -0.00244 -0.00258 0.01245 0.00977 1.87599 A6 1.94035 0.00174 -0.00122 -0.00203 -0.00370 1.93665 A7 2.24649 -0.00672 -0.02570 0.03392 0.01099 2.25748 A8 1.92917 0.00376 0.00431 -0.00537 -0.00016 1.92901 A9 1.48206 0.00594 0.04132 -0.00973 0.02931 1.51138 A10 2.03769 0.00167 -0.00555 -0.00193 -0.00679 2.03090 A11 1.47775 0.00077 0.03805 -0.05424 -0.01908 1.45867 A12 2.16645 -0.00717 -0.03549 0.01785 -0.01699 2.14946 A13 2.03775 0.00079 0.00259 0.00012 0.00262 2.04037 A14 2.26641 -0.00235 0.00198 -0.00557 -0.00273 2.26368 A15 1.93809 0.00157 0.00190 0.00087 0.00268 1.94077 A16 2.31397 0.00563 -0.00729 0.02143 0.01501 2.32898 A17 1.99331 -0.00359 -0.00343 0.00041 -0.00409 1.98922 A18 1.96123 -0.00147 0.01081 -0.01329 -0.00359 1.95764 A19 2.36111 -0.00303 -0.00190 -0.00775 -0.00878 2.35232 A20 1.97990 0.00129 0.00764 -0.00785 -0.00054 1.97936 A21 1.93615 0.00184 -0.00424 0.01261 0.00804 1.94419 A22 2.32791 0.00451 -0.00547 0.00771 0.00315 2.33106 A23 1.98229 -0.00246 0.01072 -0.01446 -0.00437 1.97792 A24 1.96772 -0.00172 -0.00564 0.00991 0.00363 1.97134 A25 1.90328 -0.00172 -0.00046 0.00642 0.00599 1.90926 A26 1.90069 -0.00287 -0.00280 0.00498 0.00215 1.90284 A27 2.00818 0.00791 0.00058 -0.00530 -0.00475 2.00343 A28 1.83480 0.00116 0.00240 -0.00417 -0.00178 1.83302 A29 1.90819 -0.00321 -0.00013 0.00141 0.00148 1.90967 A30 1.90076 -0.00183 0.00058 -0.00330 -0.00290 1.89787 A31 2.01177 0.00019 -0.00432 0.01848 0.01490 2.02667 A32 1.96442 0.00035 0.00044 -0.01434 -0.01409 1.95033 A33 1.85537 -0.00048 0.00200 -0.00242 -0.00068 1.85469 A34 1.94625 -0.00063 -0.00090 -0.00769 -0.00881 1.93743 A35 1.87432 0.00015 0.00257 -0.00411 -0.00175 1.87258 A36 1.79313 0.00045 0.00120 0.00995 0.01126 1.80439 D1 -1.92271 0.00225 0.07557 -0.13949 -0.06323 -1.98595 D2 0.80665 -0.00054 0.01288 -0.06684 -0.05376 0.75289 D3 2.98172 -0.00536 -0.00731 -0.05223 -0.06033 2.92138 D4 2.40459 0.00254 0.07257 -0.13810 -0.06471 2.33988 D5 -1.14923 -0.00025 0.00988 -0.06545 -0.05524 -1.20446 D6 1.02584 -0.00508 -0.01030 -0.05084 -0.06181 0.96403 D7 0.14128 0.00030 0.07763 -0.12955 -0.05124 0.09005 D8 2.87065 -0.00248 0.01494 -0.05690 -0.04176 2.82889 D9 -1.23747 -0.00731 -0.00525 -0.04229 -0.04834 -1.28581 D10 -0.67054 -0.00054 -0.03033 0.03619 0.00605 -0.66449 D11 -2.66382 0.00053 -0.03144 0.03507 0.00380 -2.66002 D12 1.48030 -0.00044 -0.03045 0.03928 0.00927 1.48957 D13 1.38152 -0.00093 -0.02495 0.03961 0.01474 1.39626 D14 -0.61176 0.00013 -0.02606 0.03849 0.01250 -0.59927 D15 -2.75083 -0.00083 -0.02507 0.04270 0.01796 -2.73287 D16 -2.94584 -0.00106 -0.02200 0.04129 0.01924 -2.92660 D17 1.34406 0.00001 -0.02310 0.04016 0.01699 1.36106 D18 -0.79500 -0.00096 -0.02211 0.04437 0.02246 -0.77255 D19 -0.70925 0.00119 -0.07751 0.12416 0.04574 -0.66351 D20 2.63336 -0.00231 -0.07938 0.06819 -0.01213 2.62123 D21 2.86597 0.00388 -0.01369 0.04771 0.03421 2.90018 D22 -0.07460 0.00037 -0.01556 -0.00826 -0.02366 -0.09826 D23 0.67154 0.01126 0.00714 0.05776 0.06534 0.73689 D24 -2.26904 0.00776 0.00527 0.00179 0.00747 -2.26156 D25 -2.94299 -0.00172 -0.03009 0.05362 0.02359 -2.91940 D26 0.06645 -0.00041 -0.01078 0.02192 0.01107 0.07752 D27 0.53267 -0.00214 -0.05898 0.07148 0.01259 0.54526 D28 -2.74107 -0.00084 -0.03968 0.03979 0.00008 -2.74100 D29 -0.03097 -0.00036 0.02688 -0.02539 0.00143 -0.02954 D30 -2.28987 0.00004 0.03171 -0.01774 0.01386 -2.27601 D31 2.04323 -0.00039 0.02893 -0.02128 0.00769 2.05093 D32 -2.85347 -0.00069 -0.00081 -0.00829 -0.00913 -2.86260 D33 1.17082 -0.00029 0.00402 -0.00064 0.00330 1.17412 D34 -0.77926 -0.00073 0.00124 -0.00418 -0.00287 -0.78213 D35 -0.13134 0.00280 0.00138 -0.00293 -0.00181 -0.13315 D36 3.13109 -0.00076 0.00582 -0.03934 -0.03367 3.09742 D37 2.81203 0.00605 0.00201 0.05338 0.05519 2.86723 D38 -0.20873 0.00249 0.00645 0.01696 0.02333 -0.18540 D39 0.22914 -0.00141 0.06584 -0.09443 -0.02860 0.20054 D40 -3.03254 0.00209 0.06235 -0.05951 0.00276 -3.02978 D41 -2.78266 -0.00267 0.04644 -0.06223 -0.01583 -2.79849 D42 0.23885 0.00083 0.04295 -0.02731 0.01553 0.25438 D43 -1.50141 -0.00065 -0.00906 0.00941 0.00024 -1.50117 D44 0.76635 -0.00057 -0.01314 -0.00160 -0.01480 0.75155 D45 2.71812 -0.00027 -0.01075 0.00411 -0.00682 2.71130 D46 0.64681 0.00026 -0.00934 0.01515 0.00586 0.65267 D47 2.91457 0.00034 -0.01342 0.00415 -0.00918 2.90539 D48 -1.41684 0.00064 -0.01103 0.00986 -0.00120 -1.41804 D49 2.64275 -0.00106 -0.00625 0.00917 0.00297 2.64572 D50 -1.37267 -0.00098 -0.01033 -0.00183 -0.01207 -1.38474 D51 0.57910 -0.00068 -0.00794 0.00388 -0.00408 0.57501 Item Value Threshold Converged? Maximum Force 0.011263 0.000450 NO RMS Force 0.002993 0.000300 NO Maximum Displacement 0.155885 0.001800 NO RMS Displacement 0.026098 0.001200 NO Predicted change in Energy=-1.605745D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.642190 -0.096951 0.485815 2 6 0 1.311830 1.348735 0.241989 3 6 0 -1.710330 -0.564506 0.238431 4 6 0 0.260089 2.097619 0.723129 5 6 0 -1.925041 0.715287 0.671276 6 6 0 -1.095835 1.818219 0.959589 7 1 0 2.599841 -0.099255 1.064725 8 1 0 -2.583420 -1.125091 -0.096321 9 1 0 -2.999579 0.998075 0.697645 10 1 0 1.906152 -0.632978 -0.447087 11 1 0 2.204431 1.900374 -0.050719 12 1 0 0.492442 3.174073 0.844766 13 1 0 -1.641628 2.659486 1.396439 14 6 0 0.611076 -0.886470 1.298551 15 1 0 0.199046 -0.236720 2.104313 16 1 0 1.125204 -1.711918 1.829889 17 6 0 -0.542120 -1.472557 0.477165 18 1 0 -0.170656 -1.920244 -0.465981 19 1 0 -0.938956 -2.351135 1.041742 20 3 0 -0.231424 0.604927 -1.246530 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502863 0.000000 3 C 3.393995 3.576864 0.000000 4 C 2.604354 1.377854 3.347296 0.000000 5 C 3.663232 3.326091 1.367963 2.586180 0.000000 6 C 3.374777 2.555820 2.564186 1.404460 1.409669 7 H 1.119034 2.105360 4.413253 3.227597 4.614417 8 H 4.387680 4.626796 1.090229 4.375260 2.099918 9 H 4.773885 4.349578 2.077185 3.440215 1.111438 10 H 1.107838 2.180649 3.681517 3.396335 4.212671 11 H 2.143197 1.089367 4.635148 2.101954 4.356403 12 H 3.485738 2.089640 4.381417 1.107942 3.452528 13 H 4.382995 3.431288 3.426342 2.094175 2.094300 14 C 1.532018 2.569732 2.572244 3.059263 3.064472 15 H 2.172956 2.687044 2.689735 2.713031 2.733434 16 H 2.163776 3.453093 3.448123 4.060285 4.066658 17 C 2.581391 3.384099 1.498755 3.667451 2.595537 18 H 2.741664 3.658580 2.169059 4.212214 3.364111 19 H 3.471702 4.403939 2.105320 4.618510 3.242307 20 Li 2.646523 2.269487 2.399968 2.519775 2.560956 6 7 8 9 10 6 C 0.000000 7 H 4.164827 0.000000 8 H 3.462791 5.409858 0.000000 9 H 2.089376 5.717726 2.304648 0.000000 10 H 4.122988 1.746894 4.530062 5.294992 0.000000 11 H 3.452423 2.323592 5.663835 5.334408 2.581463 12 H 2.091446 3.899255 5.369299 4.117137 4.261584 13 H 1.093827 5.070577 4.175921 2.256685 5.179348 14 C 3.216175 2.151644 3.493910 4.116968 2.188317 15 H 2.685122 2.619821 3.657062 3.706026 3.095298 16 H 4.260552 2.315321 4.220017 5.063583 2.637917 17 C 3.371726 3.478952 2.148609 3.491667 2.748303 18 H 4.106617 3.651673 2.567167 4.227696 2.443469 19 H 4.173113 4.194589 2.345769 3.947376 3.641882 20 Li 2.662000 3.722074 3.138125 3.405446 2.596296 11 12 13 14 15 11 H 0.000000 12 H 2.314111 0.000000 13 H 4.178838 2.263492 0.000000 14 C 3.482214 4.087543 4.202150 0.000000 15 H 3.637706 3.647746 3.503880 1.114090 0.000000 16 H 4.213083 5.024317 5.191571 1.108157 1.763316 17 C 4.381652 4.774581 4.373530 1.532330 2.173529 18 H 4.517809 5.301869 5.158128 2.189375 3.094727 19 H 5.399044 5.711009 5.072068 2.147974 2.625805 20 Li 3.006915 3.390871 3.632515 3.067818 3.481641 16 17 18 19 20 16 H 0.000000 17 C 2.160354 0.000000 18 H 2.644555 1.108121 0.000000 19 H 2.300116 1.117195 1.746189 0.000000 20 Li 4.083206 2.717278 2.643755 3.804615 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.273974 1.327269 0.074929 2 6 0 1.779316 -0.064990 0.329569 3 6 0 -1.797357 -0.097488 0.311978 4 6 0 1.304978 -1.267368 -0.147686 5 6 0 -1.280832 -1.291437 -0.111118 6 6 0 0.015799 -1.769642 -0.389031 7 1 0 2.080628 1.845532 -0.502090 8 1 0 -2.836896 -0.098408 0.640547 9 1 0 -2.029896 -2.112113 -0.137362 10 1 0 1.199342 1.925968 1.004066 11 1 0 2.826650 -0.042458 0.628407 12 1 0 2.084878 -2.046218 -0.260317 13 1 0 0.016324 -2.774875 -0.820266 14 6 0 -0.015667 1.426498 -0.746081 15 1 0 -0.004478 0.652648 -1.547471 16 1 0 -0.028435 2.395844 -1.282938 17 6 0 -1.307240 1.297753 0.068351 18 1 0 -1.243702 1.880627 1.008644 19 1 0 -2.113866 1.817305 -0.503963 20 3 0 0.070540 -0.269139 1.809090 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2713275 2.1413145 1.3532909 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0044194991 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998566 -0.003785 -0.002784 0.053321 Ang= -6.14 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.375443171365E-01 A.U. after 13 cycles NFock= 12 Conv=0.84D-08 -V/T= 1.0014 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 -0.000102946 0.001873022 0.001538766 2 6 0.001788363 -0.000121908 0.001616717 3 6 0.001988099 0.002424713 0.000373297 4 6 -0.002364515 -0.003407388 0.001600311 5 6 -0.002165388 -0.002889264 -0.002182472 6 6 0.004770976 0.002162880 -0.000765499 7 1 -0.001011512 -0.000491229 -0.000007301 8 1 -0.000232260 -0.000077291 0.000432263 9 1 0.000729061 0.000024629 0.000476381 10 1 -0.000224109 -0.000026368 -0.000345569 11 1 0.000035718 0.000608777 -0.000143250 12 1 -0.000115685 0.000071255 -0.000611656 13 1 0.000099921 -0.000185861 -0.000155333 14 6 -0.000289185 -0.000132077 0.000428548 15 1 -0.000045453 0.000022488 -0.001026560 16 1 0.000087298 0.000368117 -0.000375207 17 6 -0.000044961 0.000315099 -0.000284248 18 1 0.000521441 0.000002440 -0.000234571 19 1 0.000008507 0.000138926 0.000295129 20 3 -0.003433369 -0.000680959 -0.000629744 ------------------------------------------------------------------- Cartesian Forces: Max 0.004770976 RMS 0.001325746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004462411 RMS 0.000879347 Search for a local minimum. Step number 10 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -1.38D-03 DEPred=-1.61D-03 R= 8.60D-01 TightC=F SS= 1.41D+00 RLast= 2.31D-01 DXNew= 1.5697D+00 6.9290D-01 Trust test= 8.60D-01 RLast= 2.31D-01 DXMaxT set to 9.33D-01 ITU= 1 -1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00249 0.00664 0.00819 0.01520 0.01596 Eigenvalues --- 0.01875 0.01967 0.02062 0.02387 0.02684 Eigenvalues --- 0.03321 0.03520 0.04565 0.04650 0.05064 Eigenvalues --- 0.05893 0.07285 0.08643 0.08923 0.09176 Eigenvalues --- 0.10105 0.11528 0.12671 0.12916 0.14766 Eigenvalues --- 0.15142 0.15439 0.15806 0.15934 0.16112 Eigenvalues --- 0.17453 0.19579 0.21749 0.22016 0.27436 Eigenvalues --- 0.28565 0.28804 0.31658 0.32187 0.32270 Eigenvalues --- 0.32718 0.32747 0.32830 0.32887 0.33022 Eigenvalues --- 0.33673 0.33774 0.34199 0.34653 0.35149 Eigenvalues --- 0.41125 0.41861 0.55868 0.68465 RFO step: Lambda=-3.61330904D-04 EMin= 2.48666294D-03 Quartic linear search produced a step of -0.06505. Iteration 1 RMS(Cart)= 0.01134019 RMS(Int)= 0.00008656 Iteration 2 RMS(Cart)= 0.00012676 RMS(Int)= 0.00002441 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002441 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84000 -0.00197 0.00052 -0.00677 -0.00625 2.83375 R2 2.11467 -0.00087 0.00009 -0.00256 -0.00247 2.11219 R3 2.09351 0.00025 0.00015 0.00067 0.00082 2.09433 R4 2.89509 -0.00197 -0.00049 -0.00112 -0.00160 2.89349 R5 2.60377 -0.00246 0.00039 -0.01297 -0.01258 2.59118 R6 2.05861 0.00038 -0.00002 0.00051 0.00049 2.05910 R7 4.28871 0.00297 -0.00391 0.04962 0.04571 4.33442 R8 2.58508 -0.00238 -0.00025 0.00071 0.00047 2.58554 R9 2.06023 0.00009 0.00005 0.00025 0.00030 2.06053 R10 2.83224 -0.00093 0.00010 -0.00037 -0.00026 2.83198 R11 2.65404 -0.00446 -0.00062 0.00011 -0.00052 2.65352 R12 2.09371 -0.00002 0.00035 -0.00068 -0.00033 2.09338 R13 2.66389 0.00108 -0.00003 0.00157 0.00153 2.66542 R14 2.10031 -0.00069 0.00003 -0.00137 -0.00134 2.09897 R15 2.06703 -0.00025 0.00013 -0.00069 -0.00056 2.06647 R16 2.10532 -0.00071 0.00009 -0.00183 -0.00174 2.10358 R17 2.09411 -0.00041 -0.00006 -0.00098 -0.00104 2.09307 R18 2.89568 -0.00129 -0.00033 -0.00240 -0.00272 2.89296 R19 2.09404 0.00037 -0.00022 0.00181 0.00159 2.09563 R20 2.11119 0.00004 0.00006 0.00014 0.00020 2.11139 A1 1.84838 0.00011 -0.00025 0.00215 0.00192 1.85029 A2 1.96189 0.00015 0.00023 0.00008 0.00033 1.96222 A3 2.01957 0.00012 0.00033 -0.00092 -0.00064 2.01893 A4 1.80363 0.00016 -0.00006 0.00120 0.00114 1.80477 A5 1.87599 -0.00002 -0.00064 -0.00332 -0.00394 1.87205 A6 1.93665 -0.00048 0.00024 0.00090 0.00116 1.93780 A7 2.25748 0.00025 -0.00071 0.00324 0.00240 2.25988 A8 1.92901 0.00028 0.00001 0.00567 0.00565 1.93466 A9 1.51138 0.00137 -0.00191 0.00081 -0.00103 1.51034 A10 2.03090 -0.00045 0.00044 -0.00143 -0.00104 2.02986 A11 1.45867 -0.00224 0.00124 -0.02353 -0.02226 1.43641 A12 2.14946 0.00100 0.00111 0.00729 0.00834 2.15780 A13 2.04037 -0.00030 -0.00017 -0.00291 -0.00314 2.03723 A14 2.26368 0.00048 0.00018 -0.00051 -0.00040 2.26328 A15 1.94077 -0.00025 -0.00017 -0.00174 -0.00198 1.93879 A16 2.32898 0.00023 -0.00098 0.00608 0.00507 2.33405 A17 1.98922 -0.00016 0.00027 -0.00379 -0.00350 1.98573 A18 1.95764 -0.00016 0.00023 -0.00334 -0.00308 1.95456 A19 2.35232 -0.00071 0.00057 -0.00365 -0.00312 2.34921 A20 1.97936 0.00074 0.00004 0.00331 0.00335 1.98270 A21 1.94419 -0.00001 -0.00052 0.00115 0.00063 1.94482 A22 2.33106 -0.00038 -0.00021 0.00359 0.00335 2.33441 A23 1.97792 0.00020 0.00028 -0.00257 -0.00227 1.97564 A24 1.97134 0.00015 -0.00024 -0.00026 -0.00048 1.97086 A25 1.90926 0.00022 -0.00039 -0.00086 -0.00126 1.90801 A26 1.90284 0.00039 -0.00014 0.00075 0.00062 1.90346 A27 2.00343 -0.00144 0.00031 -0.00189 -0.00160 2.00183 A28 1.83302 0.00004 0.00012 0.00298 0.00310 1.83612 A29 1.90967 0.00059 -0.00010 -0.00231 -0.00240 1.90727 A30 1.89787 0.00032 0.00019 0.00180 0.00199 1.89986 A31 2.02667 -0.00030 -0.00097 -0.00209 -0.00306 2.02361 A32 1.95033 0.00029 0.00092 0.00374 0.00465 1.95498 A33 1.85469 0.00019 0.00004 -0.00085 -0.00081 1.85388 A34 1.93743 -0.00010 0.00057 -0.00107 -0.00050 1.93694 A35 1.87258 -0.00019 0.00011 -0.00307 -0.00296 1.86961 A36 1.80439 0.00015 -0.00073 0.00370 0.00297 1.80736 D1 -1.98595 -0.00014 0.00411 -0.02891 -0.02480 -2.01075 D2 0.75289 -0.00001 0.00350 -0.00727 -0.00374 0.74915 D3 2.92138 0.00170 0.00392 0.00200 0.00593 2.92731 D4 2.33988 -0.00046 0.00421 -0.03157 -0.02738 2.31250 D5 -1.20446 -0.00032 0.00359 -0.00993 -0.00632 -1.21079 D6 0.96403 0.00138 0.00402 -0.00067 0.00335 0.96738 D7 0.09005 -0.00002 0.00333 -0.03211 -0.02878 0.06127 D8 2.82889 0.00011 0.00272 -0.01046 -0.00772 2.82117 D9 -1.28581 0.00182 0.00314 -0.00120 0.00196 -1.28385 D10 -0.66449 0.00036 -0.00039 0.02333 0.02294 -0.64155 D11 -2.66002 -0.00002 -0.00025 0.01984 0.01959 -2.64042 D12 1.48957 0.00026 -0.00060 0.01825 0.01764 1.50721 D13 1.39626 0.00055 -0.00096 0.02313 0.02217 1.41844 D14 -0.59927 0.00018 -0.00081 0.01964 0.01883 -0.58044 D15 -2.73287 0.00046 -0.00117 0.01804 0.01687 -2.71599 D16 -2.92660 0.00049 -0.00125 0.02319 0.02195 -2.90465 D17 1.36106 0.00011 -0.00111 0.01970 0.01860 1.37966 D18 -0.77255 0.00039 -0.00146 0.01810 0.01665 -0.75590 D19 -0.66351 -0.00080 -0.00298 0.02423 0.02128 -0.64222 D20 2.62123 0.00007 0.00079 0.03487 0.03568 2.65691 D21 2.90018 -0.00109 -0.00223 0.00015 -0.00202 2.89816 D22 -0.09826 -0.00022 0.00154 0.01079 0.01237 -0.08589 D23 0.73689 -0.00096 -0.00425 0.00444 0.00015 0.73704 D24 -2.26156 -0.00010 -0.00049 0.01508 0.01455 -2.24702 D25 -2.91940 -0.00003 -0.00153 -0.00557 -0.00711 -2.92651 D26 0.07752 0.00014 -0.00072 0.00255 0.00184 0.07937 D27 0.54526 0.00031 -0.00082 0.01599 0.01515 0.56041 D28 -2.74100 0.00048 0.00000 0.02412 0.02410 -2.71690 D29 -0.02954 0.00004 -0.00009 -0.00421 -0.00430 -0.03384 D30 -2.27601 0.00017 -0.00090 -0.00432 -0.00522 -2.28122 D31 2.05093 -0.00025 -0.00050 -0.01000 -0.01049 2.04044 D32 -2.86260 0.00038 0.00059 0.01657 0.01716 -2.84544 D33 1.17412 0.00051 -0.00021 0.01646 0.01625 1.19037 D34 -0.78213 0.00009 0.00019 0.01079 0.01097 -0.77116 D35 -0.13315 -0.00007 0.00012 0.00985 0.00998 -0.12317 D36 3.09742 0.00033 0.00219 -0.00180 0.00039 3.09780 D37 2.86723 -0.00093 -0.00359 -0.00068 -0.00426 2.86296 D38 -0.18540 -0.00052 -0.00152 -0.01234 -0.01386 -0.19925 D39 0.20054 0.00035 0.00186 -0.02680 -0.02495 0.17559 D40 -3.02978 -0.00005 -0.00018 -0.01526 -0.01544 -3.04522 D41 -2.79849 0.00013 0.00103 -0.03495 -0.03393 -2.83241 D42 0.25438 -0.00027 -0.00101 -0.02341 -0.02442 0.22996 D43 -1.50117 0.00006 -0.00002 -0.00125 -0.00125 -1.50243 D44 0.75155 0.00011 0.00096 0.00120 0.00217 0.75372 D45 2.71130 0.00014 0.00044 0.00337 0.00382 2.71512 D46 0.65267 -0.00024 -0.00038 -0.00557 -0.00594 0.64673 D47 2.90539 -0.00018 0.00060 -0.00311 -0.00251 2.90288 D48 -1.41804 -0.00015 0.00008 -0.00094 -0.00087 -1.41891 D49 2.64572 0.00029 -0.00019 -0.00229 -0.00247 2.64325 D50 -1.38474 0.00035 0.00079 0.00017 0.00096 -1.38378 D51 0.57501 0.00038 0.00027 0.00234 0.00260 0.57762 Item Value Threshold Converged? Maximum Force 0.004462 0.000450 NO RMS Force 0.000879 0.000300 NO Maximum Displacement 0.049733 0.001800 NO RMS Displacement 0.011394 0.001200 NO Predicted change in Energy=-1.970607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.640400 -0.096877 0.485576 2 6 0 1.319487 1.350120 0.257813 3 6 0 -1.706023 -0.565818 0.231834 4 6 0 0.265883 2.093394 0.724329 5 6 0 -1.922890 0.712596 0.668444 6 6 0 -1.092331 1.817364 0.949705 7 1 0 2.598394 -0.113367 1.061148 8 1 0 -2.582459 -1.129869 -0.088559 9 1 0 -2.997311 0.990412 0.714840 10 1 0 1.895980 -0.626245 -0.453956 11 1 0 2.212487 1.904963 -0.028527 12 1 0 0.493126 3.172335 0.831098 13 1 0 -1.638180 2.662305 1.378579 14 6 0 0.609019 -0.885367 1.297373 15 1 0 0.190845 -0.231792 2.095565 16 1 0 1.122579 -1.706933 1.834097 17 6 0 -0.538900 -1.474311 0.473329 18 1 0 -0.161907 -1.925555 -0.466909 19 1 0 -0.937145 -2.349427 1.042479 20 3 0 -0.257742 0.621042 -1.239434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499554 0.000000 3 C 3.388633 3.581229 0.000000 4 C 2.596842 1.371195 3.346995 0.000000 5 C 3.658650 3.329874 1.368211 2.588524 0.000000 6 C 3.368612 2.552234 2.563496 1.404184 1.410478 7 H 1.117725 2.103032 4.406867 3.228599 4.612856 8 H 4.385116 4.636324 1.090388 4.377586 2.098275 9 H 4.768975 4.355801 2.079080 3.444574 1.110727 10 H 1.108274 2.178297 3.667203 3.382603 4.199529 11 H 2.144516 1.089628 4.639748 2.095605 4.359914 12 H 3.481863 2.081345 4.378260 1.107769 3.451653 13 H 4.377171 3.424287 3.426428 2.092167 2.094449 14 C 1.531168 2.565707 2.568443 3.052727 3.059346 15 H 2.170594 2.674623 2.680144 2.700446 2.719635 16 H 2.163083 3.445144 3.445341 4.050679 4.060511 17 C 2.578144 3.387840 1.498617 3.665951 2.595392 18 H 2.738540 3.667397 2.172883 4.213551 3.368965 19 H 3.468121 4.403946 2.104657 4.613801 3.238454 20 Li 2.663458 2.293677 2.381342 2.509655 2.533989 6 7 8 9 10 6 C 0.000000 7 H 4.166724 0.000000 8 H 3.461886 5.403364 0.000000 9 H 2.089966 5.714033 2.305025 0.000000 10 H 4.107491 1.746989 4.521456 5.284312 0.000000 11 H 3.447670 2.325934 5.674972 5.341440 2.586152 12 H 2.088944 3.909081 5.367862 4.117942 4.248361 13 H 1.093531 5.074809 4.174295 2.254553 5.163626 14 C 3.212509 2.146951 3.487996 4.106520 2.188735 15 H 2.675550 2.623040 3.642547 3.683004 3.092432 16 H 4.255425 2.305414 4.213895 5.049940 2.645982 17 C 3.371697 3.469916 2.147205 3.489552 2.740021 18 H 4.108762 3.638441 2.575915 4.235435 2.433778 19 H 4.170712 4.183342 2.339579 3.937786 3.638031 20 Li 2.630600 3.740260 3.129619 3.385389 2.609831 11 12 13 14 15 11 H 0.000000 12 H 2.302475 0.000000 13 H 4.169071 2.258834 0.000000 14 C 3.480669 4.086048 4.200295 0.000000 15 H 3.628295 3.643944 3.497885 1.113168 0.000000 16 H 4.207500 5.020904 5.188404 1.107604 1.764238 17 C 4.386512 4.773300 4.374870 1.530889 2.169800 18 H 4.528002 5.301168 5.160782 2.188381 3.091851 19 H 5.400655 5.707908 5.071674 2.144543 2.620254 20 Li 3.035915 3.370460 3.595324 3.075050 3.471423 16 17 18 19 20 16 H 0.000000 17 C 2.160166 0.000000 18 H 2.644302 1.108961 0.000000 19 H 2.298243 1.117300 1.748975 0.000000 20 Li 4.095284 2.720867 2.662919 3.806890 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.249986 1.345676 0.082498 2 6 0 1.785577 -0.034820 0.319216 3 6 0 -1.794524 -0.124411 0.311922 4 6 0 1.327450 -1.239739 -0.148184 5 6 0 -1.259956 -1.308826 -0.116331 6 6 0 0.047203 -1.766105 -0.384063 7 1 0 2.042460 1.890382 -0.487230 8 1 0 -2.839570 -0.141963 0.622594 9 1 0 -1.998090 -2.137244 -0.167285 10 1 0 1.159315 1.930451 1.019561 11 1 0 2.833589 0.001320 0.615281 12 1 0 2.117160 -2.010495 -0.245369 13 1 0 0.067272 -2.773115 -0.809903 14 6 0 -0.038018 1.425305 -0.741627 15 1 0 -0.014761 0.647292 -1.537426 16 1 0 -0.062887 2.392185 -1.281361 17 6 0 -1.327267 1.278936 0.070798 18 1 0 -1.273597 1.866283 1.009913 19 1 0 -2.139463 1.783277 -0.507421 20 3 0 0.055290 -0.301490 1.801089 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2795665 2.1439630 1.3540525 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1346552393 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999966 -0.001448 0.000887 -0.008117 Ang= -0.95 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.373013439232E-01 A.U. after 13 cycles NFock= 12 Conv=0.53D-08 -V/T= 1.0014 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 0.000703563 0.000271222 0.000938094 2 6 0.004458439 -0.001306675 -0.000196093 3 6 0.001011463 0.000918791 0.000392329 4 6 -0.003796065 0.000422647 0.001339194 5 6 -0.000910820 -0.000445325 0.000087338 6 6 0.000713487 0.000209004 -0.000395619 7 1 -0.000082953 -0.000348098 0.000077950 8 1 -0.000143759 -0.000049482 -0.000010514 9 1 0.000579303 0.000091280 -0.000104906 10 1 -0.000274029 0.000019749 -0.000218477 11 1 0.000595150 0.000255022 -0.000209936 12 1 -0.000124426 0.000735253 0.000148501 13 1 -0.000085337 -0.000110808 -0.000054364 14 6 -0.000165385 -0.000012344 0.000386497 15 1 -0.000022553 0.000131413 -0.000173406 16 1 0.000119123 0.000204714 -0.000199377 17 6 -0.000270083 -0.000204031 -0.000675892 18 1 0.000030159 0.000350494 0.000064185 19 1 -0.000104149 -0.000110014 -0.000062104 20 3 -0.002231129 -0.001022813 -0.001133401 ------------------------------------------------------------------- Cartesian Forces: Max 0.004458439 RMS 0.000942294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003643920 RMS 0.000526202 Search for a local minimum. Step number 11 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.43D-04 DEPred=-1.97D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.5697D+00 3.7612D-01 Trust test= 1.23D+00 RLast= 1.25D-01 DXMaxT set to 9.33D-01 ITU= 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00240 0.00602 0.00811 0.01502 0.01609 Eigenvalues --- 0.01862 0.01974 0.02066 0.02456 0.02654 Eigenvalues --- 0.03309 0.03538 0.04539 0.04660 0.05055 Eigenvalues --- 0.05854 0.06561 0.07492 0.08695 0.08958 Eigenvalues --- 0.10113 0.10246 0.12654 0.13072 0.14862 Eigenvalues --- 0.15198 0.15385 0.15777 0.15930 0.16304 Eigenvalues --- 0.17618 0.19270 0.21467 0.21986 0.26937 Eigenvalues --- 0.28591 0.28912 0.31705 0.32199 0.32256 Eigenvalues --- 0.32693 0.32743 0.32828 0.32841 0.33109 Eigenvalues --- 0.33599 0.33775 0.34198 0.34640 0.36016 Eigenvalues --- 0.41660 0.55749 0.57365 0.65504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-6.69677678D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35686 -0.35686 Iteration 1 RMS(Cart)= 0.01597831 RMS(Int)= 0.00016797 Iteration 2 RMS(Cart)= 0.00024997 RMS(Int)= 0.00008105 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008105 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83375 -0.00025 -0.00223 -0.00464 -0.00688 2.82687 R2 2.11219 -0.00003 -0.00088 -0.00119 -0.00208 2.11012 R3 2.09433 0.00011 0.00029 0.00030 0.00059 2.09492 R4 2.89349 -0.00035 -0.00057 0.00033 -0.00021 2.89328 R5 2.59118 0.00364 -0.00449 0.00370 -0.00081 2.59037 R6 2.05910 0.00067 0.00018 0.00204 0.00222 2.06132 R7 4.33442 0.00260 0.01631 0.05897 0.07528 4.40970 R8 2.58554 -0.00068 0.00017 0.00209 0.00224 2.58778 R9 2.06053 0.00014 0.00011 0.00022 0.00033 2.06086 R10 2.83198 -0.00024 -0.00009 -0.00111 -0.00116 2.83081 R11 2.65352 -0.00100 -0.00019 0.00459 0.00435 2.65788 R12 2.09338 0.00070 -0.00012 0.00174 0.00162 2.09500 R13 2.66542 -0.00049 0.00055 -0.00511 -0.00461 2.66081 R14 2.09897 -0.00054 -0.00048 -0.00205 -0.00253 2.09644 R15 2.06647 -0.00006 -0.00020 -0.00071 -0.00091 2.06557 R16 2.10358 -0.00004 -0.00062 -0.00057 -0.00119 2.10239 R17 2.09307 -0.00019 -0.00037 -0.00094 -0.00131 2.09176 R18 2.89296 0.00019 -0.00097 0.00139 0.00048 2.89344 R19 2.09563 -0.00019 0.00057 0.00030 0.00086 2.09650 R20 2.11139 0.00009 0.00007 0.00029 0.00036 2.11175 A1 1.85029 0.00043 0.00068 0.00605 0.00678 1.85708 A2 1.96222 -0.00020 0.00012 -0.00323 -0.00308 1.95913 A3 2.01893 -0.00004 -0.00023 -0.00319 -0.00356 2.01537 A4 1.80477 0.00005 0.00041 0.00202 0.00242 1.80718 A5 1.87205 -0.00007 -0.00141 0.00186 0.00054 1.87258 A6 1.93780 -0.00010 0.00041 -0.00207 -0.00167 1.93614 A7 2.25988 -0.00026 0.00086 0.00335 0.00384 2.26371 A8 1.93466 0.00001 0.00202 0.00213 0.00411 1.93877 A9 1.51034 -0.00009 -0.00037 -0.00488 -0.00512 1.50522 A10 2.02986 0.00030 -0.00037 0.00209 0.00160 2.03147 A11 1.43641 -0.00054 -0.00794 -0.02092 -0.02876 1.40766 A12 2.15780 0.00050 0.00298 0.00946 0.01234 2.17015 A13 2.03723 -0.00037 -0.00112 -0.00101 -0.00213 2.03511 A14 2.26328 0.00073 -0.00014 -0.00076 -0.00110 2.26218 A15 1.93879 -0.00035 -0.00071 -0.00040 -0.00108 1.93771 A16 2.33405 0.00000 0.00181 0.00904 0.01063 2.34468 A17 1.98573 0.00032 -0.00125 -0.00153 -0.00269 1.98303 A18 1.95456 -0.00034 -0.00110 -0.00666 -0.00765 1.94691 A19 2.34921 -0.00028 -0.00111 -0.00584 -0.00719 2.34202 A20 1.98270 0.00035 0.00120 0.00257 0.00384 1.98655 A21 1.94482 -0.00009 0.00023 0.00170 0.00201 1.94683 A22 2.33441 -0.00024 0.00119 0.00420 0.00515 2.33956 A23 1.97564 0.00025 -0.00081 -0.00301 -0.00374 1.97191 A24 1.97086 -0.00003 -0.00017 -0.00064 -0.00072 1.97014 A25 1.90801 0.00032 -0.00045 0.00025 -0.00017 1.90783 A26 1.90346 -0.00015 0.00022 -0.00166 -0.00138 1.90208 A27 2.00183 -0.00061 -0.00057 -0.00158 -0.00229 1.99953 A28 1.83612 0.00000 0.00111 0.00220 0.00328 1.83940 A29 1.90727 0.00009 -0.00086 -0.00014 -0.00096 1.90631 A30 1.89986 0.00040 0.00071 0.00126 0.00202 1.90188 A31 2.02361 0.00004 -0.00109 -0.00138 -0.00253 2.02108 A32 1.95498 0.00009 0.00166 -0.00002 0.00164 1.95662 A33 1.85388 -0.00020 -0.00029 -0.00041 -0.00068 1.85320 A34 1.93694 -0.00013 -0.00018 -0.00138 -0.00156 1.93537 A35 1.86961 0.00014 -0.00106 0.00053 -0.00050 1.86912 A36 1.80736 0.00006 0.00106 0.00335 0.00440 1.81175 D1 -2.01075 -0.00021 -0.00885 -0.02992 -0.03878 -2.04954 D2 0.74915 0.00001 -0.00134 -0.00591 -0.00719 0.74196 D3 2.92731 0.00051 0.00212 0.00272 0.00486 2.93218 D4 2.31250 -0.00041 -0.00977 -0.03418 -0.04398 2.26852 D5 -1.21079 -0.00019 -0.00226 -0.01017 -0.01239 -1.22317 D6 0.96738 0.00031 0.00120 -0.00154 -0.00033 0.96704 D7 0.06127 -0.00002 -0.01027 -0.02520 -0.03544 0.02583 D8 2.82117 0.00019 -0.00275 -0.00119 -0.00384 2.81733 D9 -1.28385 0.00070 0.00070 0.00745 0.00821 -1.27564 D10 -0.64155 -0.00029 0.00819 0.00817 0.01634 -0.62521 D11 -2.64042 -0.00038 0.00699 0.00632 0.01328 -2.62714 D12 1.50721 -0.00036 0.00629 0.00705 0.01330 1.52051 D13 1.41844 0.00017 0.00791 0.01521 0.02313 1.44157 D14 -0.58044 0.00008 0.00672 0.01336 0.02007 -0.56037 D15 -2.71599 0.00010 0.00602 0.01409 0.02010 -2.69590 D16 -2.90465 0.00013 0.00783 0.01759 0.02545 -2.87920 D17 1.37966 0.00004 0.00664 0.01574 0.02239 1.40205 D18 -0.75590 0.00006 0.00594 0.01647 0.02241 -0.73349 D19 -0.64222 -0.00017 0.00760 0.03589 0.04365 -0.59857 D20 2.65691 0.00007 0.01273 0.02920 0.04207 2.69897 D21 2.89816 -0.00034 -0.00072 0.01078 0.01021 2.90837 D22 -0.08589 -0.00010 0.00441 0.00409 0.00862 -0.07727 D23 0.73704 -0.00068 0.00006 0.01030 0.01032 0.74736 D24 -2.24702 -0.00043 0.00519 0.00361 0.00873 -2.23829 D25 -2.92651 0.00022 -0.00254 0.01723 0.01463 -2.91188 D26 0.07937 -0.00002 0.00066 0.00109 0.00172 0.08109 D27 0.56041 0.00028 0.00541 0.02562 0.03093 0.59135 D28 -2.71690 0.00005 0.00860 0.00948 0.01802 -2.69887 D29 -0.03384 -0.00006 -0.00154 0.00673 0.00515 -0.02870 D30 -2.28122 0.00000 -0.00186 0.00999 0.00813 -2.27309 D31 2.04044 -0.00001 -0.00374 0.00627 0.00252 2.04296 D32 -2.84544 0.00002 0.00612 0.01483 0.02090 -2.82454 D33 1.19037 0.00008 0.00580 0.01809 0.02388 1.21425 D34 -0.77116 0.00007 0.00392 0.01438 0.01827 -0.75288 D35 -0.12317 -0.00014 0.00356 -0.00031 0.00335 -0.11982 D36 3.09780 0.00008 0.00014 -0.00989 -0.00973 3.08808 D37 2.86296 -0.00034 -0.00152 0.00661 0.00520 2.86817 D38 -0.19925 -0.00012 -0.00494 -0.00297 -0.00787 -0.20712 D39 0.17559 0.00007 -0.00890 -0.04143 -0.05036 0.12523 D40 -3.04522 -0.00015 -0.00551 -0.03195 -0.03740 -3.08262 D41 -2.83241 0.00027 -0.01211 -0.02561 -0.03779 -2.87020 D42 0.22996 0.00006 -0.00872 -0.01612 -0.02483 0.20513 D43 -1.50243 -0.00033 -0.00045 -0.01624 -0.01663 -1.51906 D44 0.75372 -0.00029 0.00078 -0.01880 -0.01802 0.73571 D45 2.71512 -0.00020 0.00136 -0.01525 -0.01387 2.70125 D46 0.64673 -0.00028 -0.00212 -0.01715 -0.01925 0.62748 D47 2.90288 -0.00023 -0.00090 -0.01971 -0.02063 2.88225 D48 -1.41891 -0.00015 -0.00031 -0.01616 -0.01649 -1.43540 D49 2.64325 -0.00001 -0.00088 -0.01393 -0.01477 2.62848 D50 -1.38378 0.00003 0.00034 -0.01650 -0.01615 -1.39994 D51 0.57762 0.00012 0.00093 -0.01295 -0.01201 0.56561 Item Value Threshold Converged? Maximum Force 0.003644 0.000450 NO RMS Force 0.000526 0.000300 NO Maximum Displacement 0.065454 0.001800 NO RMS Displacement 0.016005 0.001200 NO Predicted change in Energy=-1.358962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645579 -0.098586 0.491909 2 6 0 1.333943 1.348619 0.276868 3 6 0 -1.705340 -0.564940 0.231684 4 6 0 0.267805 2.089490 0.716701 5 6 0 -1.925427 0.710026 0.680312 6 6 0 -1.094296 1.817139 0.937411 7 1 0 2.604353 -0.133166 1.063234 8 1 0 -2.583914 -1.132503 -0.077022 9 1 0 -2.998824 0.981639 0.749477 10 1 0 1.888767 -0.620846 -0.455227 11 1 0 2.229396 1.905595 -0.002041 12 1 0 0.485975 3.172844 0.805017 13 1 0 -1.638316 2.669818 1.351831 14 6 0 0.606919 -0.883097 1.298047 15 1 0 0.182325 -0.226086 2.089117 16 1 0 1.116021 -1.703419 1.839469 17 6 0 -0.534927 -1.470550 0.464088 18 1 0 -0.150731 -1.907075 -0.480713 19 1 0 -0.930382 -2.353017 1.024135 20 3 0 -0.285617 0.617085 -1.235473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.495915 0.000000 3 C 3.393209 3.591795 0.000000 4 C 2.595471 1.370764 3.342834 0.000000 5 C 3.666256 3.345752 1.369395 2.591237 0.000000 6 C 3.372743 2.559722 2.558462 1.406488 1.408040 7 H 1.116627 2.104281 4.410370 3.243415 4.623474 8 H 4.391046 4.650894 1.090560 4.375334 2.098113 9 H 4.775323 4.373889 2.081614 3.449532 1.109387 10 H 1.108586 2.173151 3.659587 3.368510 4.196277 11 H 2.145127 1.090801 4.651915 2.097199 4.376932 12 H 3.484964 2.079853 4.370538 1.108627 3.449041 13 H 4.380353 3.425703 3.423869 2.091284 2.091448 14 C 1.531056 2.559673 2.566105 3.047825 3.054900 15 H 2.169895 2.662736 2.669862 2.693089 2.702528 16 H 2.161443 3.435716 3.441102 4.045520 4.052008 17 C 2.576367 3.387542 1.498002 3.658153 2.595218 18 H 2.728252 3.657558 2.173855 4.193031 3.368493 19 H 3.464289 4.403145 2.103748 4.611512 3.238914 20 Li 2.688039 2.333515 2.359098 2.507037 2.523458 6 7 8 9 10 6 C 0.000000 7 H 4.183244 0.000000 8 H 3.456650 5.405274 0.000000 9 H 2.088206 5.721611 2.307564 0.000000 10 H 4.096570 1.748034 4.517711 5.282785 0.000000 11 H 3.455043 2.330654 5.692417 5.362159 2.589268 12 H 2.086317 3.934959 5.360805 4.116830 4.236523 13 H 1.093052 5.093157 4.170543 2.250280 5.151140 14 C 3.211771 2.146457 3.483452 4.096286 2.187665 15 H 2.670386 2.631974 3.628476 3.656904 3.088927 16 H 4.253650 2.298557 4.205759 5.032849 2.652306 17 C 3.368358 3.464484 2.146026 3.487904 2.727898 18 H 4.095261 3.622294 2.585210 4.239065 2.411345 19 H 4.174278 4.174161 2.331602 3.933678 3.624435 20 Li 2.610654 3.768137 3.112111 3.381481 2.620917 11 12 13 14 15 11 H 0.000000 12 H 2.301473 0.000000 13 H 4.168477 2.250478 0.000000 14 C 3.478428 4.087587 4.203235 0.000000 15 H 3.620428 3.646072 3.499227 1.112536 0.000000 16 H 4.201873 5.024439 5.191278 1.106910 1.765396 17 C 4.388292 4.766506 4.375866 1.531144 2.168839 18 H 4.520020 5.278643 5.149668 2.187819 3.088799 19 H 5.401204 5.708697 5.083053 2.144525 2.626051 20 Li 3.083326 3.360187 3.568984 3.076669 3.461619 16 17 18 19 20 16 H 0.000000 17 C 2.161372 0.000000 18 H 2.651297 1.109418 0.000000 19 H 2.296631 1.117490 1.752508 0.000000 20 Li 4.099340 2.703495 2.638038 3.787222 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.319090 1.284483 0.081623 2 6 0 1.792252 -0.116907 0.305201 3 6 0 -1.798618 -0.035461 0.308578 4 6 0 1.262947 -1.301050 -0.138235 5 6 0 -1.327643 -1.243481 -0.132004 6 6 0 -0.043077 -1.767259 -0.373093 7 1 0 2.130632 1.805244 -0.481461 8 1 0 -2.847465 0.001085 0.605066 9 1 0 -2.108409 -2.027884 -0.208527 10 1 0 1.248626 1.859556 1.026762 11 1 0 2.843332 -0.134428 0.596354 12 1 0 2.007409 -2.118827 -0.216154 13 1 0 -0.067267 -2.779183 -0.785630 14 6 0 0.034417 1.422571 -0.739765 15 1 0 0.016603 0.639056 -1.529400 16 1 0 0.056342 2.386729 -1.283059 17 6 0 -1.256631 1.342132 0.079458 18 1 0 -1.162056 1.916039 1.024177 19 1 0 -2.042551 1.895090 -0.490938 20 3 0 0.009461 -0.317546 1.797411 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2844787 2.1433376 1.3525691 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.1737741376 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999685 -0.000456 0.000871 0.025072 Ang= -2.88 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.371457355432E-01 A.U. after 12 cycles NFock= 11 Conv=0.82D-08 -V/T= 1.0014 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 0.000249382 -0.001209306 0.000189292 2 6 0.001109645 0.001691984 -0.000180736 3 6 -0.000258438 -0.000345198 0.000292345 4 6 -0.000788585 0.000521282 0.000023694 5 6 0.000007852 0.000406043 -0.000183545 6 6 0.000276556 -0.000272755 0.000065858 7 1 0.000297324 -0.000088176 0.000142305 8 1 -0.000074432 0.000016324 0.000002465 9 1 0.000026870 -0.000035992 -0.000192392 10 1 0.000091566 -0.000103816 -0.000147532 11 1 0.000098695 -0.000000646 0.000076712 12 1 0.000124472 0.000503297 0.000236212 13 1 -0.000125524 0.000265338 0.000158022 14 6 -0.000120631 -0.000235491 0.000213918 15 1 0.000026338 0.000092009 0.000358631 16 1 -0.000000671 -0.000038412 0.000075556 17 6 0.000081223 -0.000543971 -0.000423841 18 1 -0.000229232 0.000016808 0.000354734 19 1 0.000096544 -0.000188643 -0.000368035 20 3 -0.000888955 -0.000450678 -0.000693662 ------------------------------------------------------------------- Cartesian Forces: Max 0.001691984 RMS 0.000417065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001975196 RMS 0.000301895 Search for a local minimum. Step number 12 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.56D-04 DEPred=-1.36D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.5697D+00 5.3252D-01 Trust test= 1.15D+00 RLast= 1.78D-01 DXMaxT set to 9.33D-01 ITU= 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00235 0.00577 0.00811 0.01470 0.01617 Eigenvalues --- 0.01891 0.01994 0.02046 0.02470 0.02606 Eigenvalues --- 0.03365 0.03560 0.04569 0.04698 0.04993 Eigenvalues --- 0.05299 0.05971 0.07538 0.08662 0.08932 Eigenvalues --- 0.09986 0.10194 0.12636 0.13074 0.14921 Eigenvalues --- 0.15300 0.15359 0.15845 0.15936 0.16362 Eigenvalues --- 0.18172 0.19282 0.21656 0.21976 0.27839 Eigenvalues --- 0.28771 0.30325 0.31816 0.32231 0.32408 Eigenvalues --- 0.32729 0.32782 0.32834 0.32985 0.33150 Eigenvalues --- 0.33578 0.33777 0.34265 0.34701 0.36540 Eigenvalues --- 0.41599 0.55515 0.56235 0.68671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-1.98558869D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15238 -0.10681 -0.04557 Iteration 1 RMS(Cart)= 0.00579223 RMS(Int)= 0.00002662 Iteration 2 RMS(Cart)= 0.00002908 RMS(Int)= 0.00002161 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002161 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82687 0.00198 -0.00133 0.00551 0.00418 2.83105 R2 2.11012 0.00033 -0.00043 0.00055 0.00013 2.11024 R3 2.09492 0.00020 0.00013 0.00064 0.00076 2.09569 R4 2.89328 0.00061 -0.00011 0.00277 0.00267 2.89595 R5 2.59037 0.00097 -0.00070 -0.00157 -0.00227 2.58810 R6 2.06132 0.00006 0.00036 -0.00007 0.00029 2.06160 R7 4.40970 0.00121 0.01355 0.02060 0.03416 4.44386 R8 2.58778 0.00055 0.00036 0.00177 0.00213 2.58992 R9 2.06086 0.00005 0.00006 0.00015 0.00021 2.06107 R10 2.83081 0.00038 -0.00019 0.00119 0.00101 2.83182 R11 2.65788 0.00005 0.00064 0.00079 0.00142 2.65929 R12 2.09500 0.00054 0.00023 0.00135 0.00159 2.09659 R13 2.66081 0.00035 -0.00063 0.00052 -0.00012 2.66069 R14 2.09644 -0.00005 -0.00045 -0.00032 -0.00076 2.09567 R15 2.06557 0.00033 -0.00016 0.00086 0.00070 2.06627 R16 2.10239 0.00030 -0.00026 0.00069 0.00043 2.10282 R17 2.09176 0.00007 -0.00025 0.00007 -0.00017 2.09158 R18 2.89344 0.00053 -0.00005 0.00170 0.00166 2.89510 R19 2.09650 -0.00039 0.00020 -0.00093 -0.00073 2.09577 R20 2.11175 -0.00007 0.00006 -0.00022 -0.00015 2.11160 A1 1.85708 0.00000 0.00112 0.00039 0.00152 1.85860 A2 1.95913 -0.00008 -0.00046 -0.00107 -0.00152 1.95761 A3 2.01537 0.00022 -0.00057 0.00241 0.00180 2.01718 A4 1.80718 0.00000 0.00042 -0.00091 -0.00050 1.80669 A5 1.87258 -0.00005 -0.00010 -0.00066 -0.00074 1.87184 A6 1.93614 -0.00010 -0.00020 -0.00047 -0.00067 1.93547 A7 2.26371 -0.00011 0.00069 0.00044 0.00102 2.26474 A8 1.93877 0.00001 0.00088 0.00079 0.00166 1.94043 A9 1.50522 -0.00012 -0.00083 -0.00048 -0.00126 1.50396 A10 2.03147 0.00009 0.00020 0.00019 0.00035 2.03182 A11 1.40766 0.00001 -0.00540 -0.00594 -0.01130 1.39635 A12 2.17015 0.00011 0.00226 0.00330 0.00553 2.17568 A13 2.03511 -0.00013 -0.00047 -0.00072 -0.00119 2.03392 A14 2.26218 0.00026 -0.00019 0.00115 0.00092 2.26310 A15 1.93771 -0.00008 -0.00025 0.00028 0.00003 1.93774 A16 2.34468 -0.00040 0.00185 -0.00061 0.00118 2.34586 A17 1.98303 0.00023 -0.00057 0.00052 -0.00003 1.98301 A18 1.94691 0.00018 -0.00131 0.00061 -0.00066 1.94624 A19 2.34202 0.00036 -0.00124 0.00160 0.00030 2.34232 A20 1.98655 -0.00025 0.00074 -0.00144 -0.00068 1.98587 A21 1.94683 -0.00011 0.00034 -0.00015 0.00021 1.94705 A22 2.33956 0.00009 0.00094 0.00163 0.00250 2.34207 A23 1.97191 -0.00009 -0.00067 -0.00157 -0.00222 1.96969 A24 1.97014 0.00000 -0.00013 0.00007 -0.00004 1.97010 A25 1.90783 -0.00003 -0.00008 0.00047 0.00039 1.90823 A26 1.90208 0.00009 -0.00018 -0.00020 -0.00037 1.90172 A27 1.99953 -0.00011 -0.00042 -0.00024 -0.00070 1.99884 A28 1.83940 -0.00009 0.00064 -0.00102 -0.00038 1.83902 A29 1.90631 0.00014 -0.00026 0.00132 0.00107 1.90737 A30 1.90188 -0.00001 0.00040 -0.00041 -0.00001 1.90188 A31 2.02108 -0.00028 -0.00053 -0.00122 -0.00176 2.01931 A32 1.95662 -0.00003 0.00046 -0.00025 0.00021 1.95683 A33 1.85320 0.00020 -0.00014 0.00196 0.00182 1.85502 A34 1.93537 0.00024 -0.00026 -0.00002 -0.00028 1.93509 A35 1.86912 0.00011 -0.00021 0.00199 0.00179 1.87091 A36 1.81175 -0.00022 0.00081 -0.00234 -0.00154 1.81021 D1 -2.04954 -0.00001 -0.00704 -0.00701 -0.01406 -2.06359 D2 0.74196 -0.00004 -0.00127 -0.00209 -0.00334 0.73862 D3 2.93218 0.00004 0.00101 0.00145 0.00247 2.93464 D4 2.26852 0.00003 -0.00795 -0.00563 -0.01358 2.25493 D5 -1.22317 0.00000 -0.00218 -0.00071 -0.00287 -1.22604 D6 0.96704 0.00008 0.00010 0.00284 0.00294 0.96998 D7 0.02583 0.00005 -0.00671 -0.00612 -0.01283 0.01300 D8 2.81733 0.00003 -0.00094 -0.00120 -0.00212 2.81521 D9 -1.27564 0.00010 0.00134 0.00234 0.00369 -1.27195 D10 -0.62521 -0.00009 0.00354 -0.00077 0.00276 -0.62244 D11 -2.62714 -0.00002 0.00292 0.00029 0.00320 -2.62394 D12 1.52051 -0.00001 0.00283 0.00115 0.00397 1.52448 D13 1.44157 0.00000 0.00454 0.00073 0.00526 1.44683 D14 -0.56037 0.00007 0.00392 0.00179 0.00570 -0.55466 D15 -2.69590 0.00009 0.00383 0.00265 0.00647 -2.68943 D16 -2.87920 -0.00008 0.00488 -0.00094 0.00395 -2.87526 D17 1.40205 -0.00001 0.00426 0.00012 0.00438 1.40643 D18 -0.73349 0.00001 0.00417 0.00098 0.00515 -0.72833 D19 -0.59857 0.00004 0.00762 0.00737 0.01503 -0.58354 D20 2.69897 -0.00003 0.00804 0.00255 0.01062 2.70959 D21 2.90837 0.00008 0.00146 0.00214 0.00364 2.91201 D22 -0.07727 0.00001 0.00188 -0.00268 -0.00078 -0.07805 D23 0.74736 -0.00007 0.00158 0.00129 0.00285 0.75020 D24 -2.23829 -0.00013 0.00199 -0.00353 -0.00157 -2.23985 D25 -2.91188 0.00013 0.00191 0.00095 0.00284 -2.90904 D26 0.08109 0.00009 0.00035 0.00094 0.00128 0.08237 D27 0.59135 -0.00001 0.00540 -0.00163 0.00375 0.59510 D28 -2.69887 -0.00005 0.00384 -0.00164 0.00219 -2.69669 D29 -0.02870 0.00018 0.00059 0.00500 0.00557 -0.02312 D30 -2.27309 0.00013 0.00100 0.00637 0.00738 -2.26571 D31 2.04296 0.00029 -0.00009 0.00817 0.00807 2.05103 D32 -2.82454 0.00006 0.00397 0.00271 0.00666 -2.81788 D33 1.21425 0.00000 0.00438 0.00408 0.00846 1.22271 D34 -0.75288 0.00017 0.00328 0.00588 0.00916 -0.74372 D35 -0.11982 0.00001 0.00096 -0.00001 0.00096 -0.11886 D36 3.08808 0.00006 -0.00146 -0.00284 -0.00430 3.08377 D37 2.86817 0.00008 0.00060 0.00473 0.00535 2.87351 D38 -0.20712 0.00013 -0.00183 0.00190 0.00008 -0.20704 D39 0.12523 0.00015 -0.00881 -0.00277 -0.01160 0.11363 D40 -3.08262 0.00010 -0.00640 0.00000 -0.00639 -3.08901 D41 -2.87020 0.00020 -0.00730 -0.00267 -0.01000 -2.88021 D42 0.20513 0.00015 -0.00490 0.00010 -0.00480 0.20034 D43 -1.51906 0.00014 -0.00259 0.00047 -0.00211 -1.52117 D44 0.73571 0.00007 -0.00265 -0.00100 -0.00364 0.73207 D45 2.70125 -0.00002 -0.00194 -0.00269 -0.00462 2.69662 D46 0.62748 0.00013 -0.00320 0.00193 -0.00127 0.62621 D47 2.88225 0.00006 -0.00326 0.00047 -0.00279 2.87945 D48 -1.43540 -0.00003 -0.00255 -0.00123 -0.00378 -1.43918 D49 2.62848 0.00010 -0.00236 0.00121 -0.00115 2.62734 D50 -1.39994 0.00003 -0.00242 -0.00026 -0.00267 -1.40261 D51 0.56561 -0.00006 -0.00171 -0.00195 -0.00366 0.56195 Item Value Threshold Converged? Maximum Force 0.001975 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.030744 0.001800 NO RMS Displacement 0.005801 0.001200 NO Predicted change in Energy=-2.980203D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646408 -0.098796 0.494388 2 6 0 1.338406 1.351999 0.282937 3 6 0 -1.705348 -0.566499 0.233247 4 6 0 0.269419 2.092253 0.713044 5 6 0 -1.924544 0.710074 0.681191 6 6 0 -1.093728 1.819017 0.930966 7 1 0 2.606101 -0.139357 1.063905 8 1 0 -2.585644 -1.133977 -0.071081 9 1 0 -2.997630 0.980064 0.754913 10 1 0 1.886584 -0.618260 -0.455524 11 1 0 2.234855 1.909062 0.006825 12 1 0 0.485691 3.177042 0.798909 13 1 0 -1.637912 2.674002 1.341375 14 6 0 0.606541 -0.885346 1.299667 15 1 0 0.181275 -0.229785 2.091899 16 1 0 1.115872 -1.706015 1.840155 17 6 0 -0.534298 -1.472897 0.462790 18 1 0 -0.148660 -1.904587 -0.483192 19 1 0 -0.928191 -2.359383 1.017403 20 3 0 -0.301886 0.620358 -1.234995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498126 0.000000 3 C 3.394292 3.598270 0.000000 4 C 2.597038 1.369563 3.346471 0.000000 5 C 3.666179 3.349256 1.370525 2.593242 0.000000 6 C 3.372974 2.559946 2.559604 1.407237 1.407976 7 H 1.116693 2.107392 4.411466 3.250118 4.625445 8 H 4.393362 4.658710 1.090673 4.378903 2.098449 9 H 4.774819 4.377477 2.081822 3.451423 1.108983 10 H 1.108990 2.174338 3.657740 3.365658 4.193004 11 H 2.148367 1.090953 4.658849 2.096484 4.380975 12 H 3.488712 2.079455 4.374326 1.109466 3.450945 13 H 4.380931 3.424391 3.425396 2.090728 2.091653 14 C 1.532469 2.564192 2.565881 3.053501 3.055203 15 H 2.171593 2.667084 2.669703 2.702012 2.703314 16 H 2.162340 3.438881 3.440921 4.051383 4.052754 17 C 2.577718 3.394025 1.498535 3.663179 2.597276 18 H 2.727419 3.661102 2.174177 4.192910 3.368383 19 H 3.465886 4.410359 2.105543 4.619953 3.244584 20 Li 2.702554 2.351591 2.352461 2.507533 2.512536 6 7 8 9 10 6 C 0.000000 7 H 4.188273 0.000000 8 H 3.456889 5.406633 0.000000 9 H 2.087984 5.722794 2.306765 0.000000 10 H 4.092056 1.748061 4.518250 5.279710 0.000000 11 H 3.455663 2.334794 5.701173 5.366709 2.592762 12 H 2.087160 3.945233 5.364221 4.118516 4.235613 13 H 1.093422 5.099374 4.170603 2.249932 5.146834 14 C 3.215654 2.147167 3.482932 4.094698 2.188731 15 H 2.677870 2.635285 3.626554 3.654683 3.090041 16 H 4.258498 2.297339 4.204911 5.031269 2.654685 17 C 3.371771 3.464357 2.146604 3.488603 2.726604 18 H 4.093680 3.619150 2.588932 4.239191 2.407824 19 H 4.182571 4.173955 2.331002 3.937434 3.622704 20 Li 2.599073 3.783979 3.106113 3.369889 2.632707 11 12 13 14 15 11 H 0.000000 12 H 2.301031 0.000000 13 H 4.167071 2.248779 0.000000 14 C 3.483040 4.094918 4.208118 0.000000 15 H 3.624830 3.656633 3.507806 1.112763 0.000000 16 H 4.204998 5.032452 5.197755 1.106818 1.765249 17 C 4.394742 4.772345 4.380256 1.532022 2.170569 18 H 4.523845 5.279122 5.148824 2.188096 3.089484 19 H 5.407935 5.718287 5.093489 2.146593 2.630712 20 Li 3.104502 3.360607 3.555292 3.084946 3.467624 16 17 18 19 20 16 H 0.000000 17 C 2.162068 0.000000 18 H 2.652624 1.109033 0.000000 19 H 2.298261 1.117411 1.751083 0.000000 20 Li 4.108357 2.705218 2.638945 3.787402 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.296185 1.308394 0.083640 2 6 0 1.799137 -0.085967 0.300851 3 6 0 -1.799080 -0.066907 0.305205 4 6 0 1.288651 -1.279309 -0.136232 5 6 0 -1.304558 -1.266154 -0.137054 6 6 0 -0.009991 -1.768031 -0.370747 7 1 0 2.096429 1.850482 -0.475605 8 1 0 -2.850062 -0.050805 0.596319 9 1 0 -2.071637 -2.062659 -0.220788 10 1 0 1.213420 1.875892 1.032827 11 1 0 2.851006 -0.084936 0.590243 12 1 0 2.046807 -2.085681 -0.212894 13 1 0 -0.014655 -2.781285 -0.781680 14 6 0 0.007934 1.426545 -0.737888 15 1 0 0.003576 0.645600 -1.530572 16 1 0 0.013144 2.392651 -1.277941 17 6 0 -1.281498 1.321701 0.082760 18 1 0 -1.194351 1.891610 1.030158 19 1 0 -2.077492 1.866117 -0.481697 20 3 0 0.001045 -0.332875 1.796138 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2821374 2.1407850 1.3497022 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0860289963 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999959 -0.001000 0.000497 -0.008941 Ang= -1.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.371155468322E-01 A.U. after 12 cycles NFock= 11 Conv=0.34D-08 -V/T= 1.0014 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 -0.000476735 -0.000365917 -0.000048896 2 6 0.000994901 -0.000091716 -0.000077429 3 6 -0.000255909 -0.000187545 0.000449816 4 6 -0.000304096 0.000656047 0.000120617 5 6 0.000591049 0.000295380 -0.000007465 6 6 -0.000532128 -0.000611631 0.000135591 7 1 0.000073915 0.000164881 0.000052105 8 1 0.000043143 0.000035798 0.000098548 9 1 -0.000135658 0.000003463 -0.000170636 10 1 -0.000078318 0.000105454 0.000064987 11 1 0.000075873 -0.000316383 0.000162598 12 1 -0.000011403 0.000129000 0.000109077 13 1 -0.000123199 0.000101222 0.000084601 14 6 0.000012526 0.000230919 -0.000391716 15 1 0.000055043 0.000037716 0.000050135 16 1 0.000005463 -0.000013496 0.000029856 17 6 0.000154654 0.000168904 -0.000148559 18 1 -0.000139415 0.000023854 0.000182876 19 1 0.000103886 0.000034256 -0.000249769 20 3 -0.000053591 -0.000400207 -0.000446338 ------------------------------------------------------------------- Cartesian Forces: Max 0.000994901 RMS 0.000271134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023943 RMS 0.000195442 Search for a local minimum. Step number 13 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -3.02D-05 DEPred=-2.98D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 5.82D-02 DXNew= 1.5697D+00 1.7453D-01 Trust test= 1.01D+00 RLast= 5.82D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00215 0.00494 0.00815 0.01478 0.01622 Eigenvalues --- 0.01894 0.01963 0.02027 0.02459 0.02619 Eigenvalues --- 0.03357 0.03583 0.04487 0.04676 0.05075 Eigenvalues --- 0.05489 0.05960 0.07523 0.08653 0.08986 Eigenvalues --- 0.09964 0.10155 0.12626 0.13057 0.15051 Eigenvalues --- 0.15319 0.15453 0.15847 0.15955 0.16537 Eigenvalues --- 0.18012 0.19785 0.21650 0.21988 0.28176 Eigenvalues --- 0.28913 0.30947 0.31916 0.32292 0.32413 Eigenvalues --- 0.32737 0.32767 0.32841 0.32932 0.33197 Eigenvalues --- 0.33751 0.34001 0.34207 0.34723 0.41011 Eigenvalues --- 0.41588 0.52584 0.57445 0.68827 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-7.57396410D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99361 0.16033 -0.26966 0.11572 Iteration 1 RMS(Cart)= 0.00408477 RMS(Int)= 0.00001123 Iteration 2 RMS(Cart)= 0.00001241 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83105 -0.00027 -0.00036 -0.00022 -0.00058 2.83047 R2 2.11024 0.00008 -0.00003 0.00016 0.00013 2.11038 R3 2.09569 -0.00012 -0.00001 -0.00012 -0.00013 2.09556 R4 2.89595 -0.00035 0.00014 -0.00126 -0.00112 2.89483 R5 2.58810 0.00102 0.00135 -0.00152 -0.00017 2.58792 R6 2.06160 -0.00014 0.00028 -0.00089 -0.00060 2.06100 R7 4.44386 0.00045 0.00608 0.00885 0.01493 4.45879 R8 2.58992 -0.00014 0.00028 -0.00006 0.00021 2.59013 R9 2.06107 -0.00008 0.00001 -0.00022 -0.00020 2.06087 R10 2.83182 -0.00014 -0.00016 -0.00030 -0.00046 2.83136 R11 2.65929 0.00043 0.00072 0.00029 0.00101 2.66030 R12 2.09659 0.00013 0.00028 0.00046 0.00074 2.09733 R13 2.66069 -0.00045 -0.00089 -0.00031 -0.00119 2.65949 R14 2.09567 0.00012 -0.00023 0.00034 0.00011 2.09578 R15 2.06627 0.00017 -0.00008 0.00075 0.00067 2.06694 R16 2.10282 0.00004 0.00002 0.00012 0.00014 2.10296 R17 2.09158 0.00003 -0.00008 0.00006 -0.00002 2.09157 R18 2.89510 -0.00013 0.00038 -0.00077 -0.00039 2.89471 R19 2.09577 -0.00021 -0.00005 -0.00072 -0.00076 2.09500 R20 2.11160 -0.00019 0.00003 -0.00058 -0.00055 2.11105 A1 1.85860 -0.00010 0.00081 -0.00172 -0.00090 1.85770 A2 1.95761 -0.00012 -0.00050 -0.00035 -0.00086 1.95675 A3 2.01718 0.00014 -0.00049 0.00121 0.00072 2.01789 A4 1.80669 0.00006 0.00024 0.00039 0.00063 1.80732 A5 1.87184 -0.00003 0.00054 -0.00020 0.00034 1.87218 A6 1.93547 0.00004 -0.00039 0.00047 0.00009 1.93555 A7 2.26474 -0.00020 0.00031 0.00046 0.00075 2.26549 A8 1.94043 -0.00018 -0.00003 -0.00120 -0.00123 1.93920 A9 1.50396 -0.00066 -0.00066 -0.00386 -0.00452 1.49944 A10 2.03182 0.00035 0.00036 0.00122 0.00159 2.03341 A11 1.39635 0.00066 -0.00178 0.00008 -0.00169 1.39466 A12 2.17568 -0.00002 0.00090 0.00320 0.00410 2.17978 A13 2.03392 -0.00005 0.00004 -0.00019 -0.00012 2.03380 A14 2.26310 0.00007 -0.00013 0.00033 0.00019 2.26328 A15 1.93774 0.00001 0.00006 0.00045 0.00054 1.93828 A16 2.34586 -0.00012 0.00104 -0.00034 0.00067 2.34654 A17 1.98301 0.00012 -0.00001 0.00014 0.00014 1.98314 A18 1.94624 0.00001 -0.00082 0.00041 -0.00040 1.94584 A19 2.34232 0.00015 -0.00075 0.00147 0.00069 2.34302 A20 1.98587 -0.00017 0.00021 -0.00126 -0.00105 1.98481 A21 1.94705 0.00001 0.00024 -0.00002 0.00022 1.94726 A22 2.34207 0.00002 0.00039 0.00088 0.00124 2.34331 A23 1.96969 0.00004 -0.00030 -0.00048 -0.00077 1.96892 A24 1.97010 -0.00006 -0.00005 -0.00037 -0.00041 1.96969 A25 1.90823 -0.00005 0.00012 -0.00019 -0.00007 1.90816 A26 1.90172 -0.00015 -0.00028 -0.00002 -0.00030 1.90142 A27 1.99884 0.00028 -0.00016 -0.00011 -0.00028 1.99856 A28 1.83902 0.00003 0.00015 -0.00032 -0.00017 1.83885 A29 1.90737 -0.00009 0.00012 0.00063 0.00075 1.90813 A30 1.90188 -0.00004 0.00008 -0.00002 0.00006 1.90194 A31 2.01931 -0.00005 -0.00002 -0.00119 -0.00124 2.01808 A32 1.95683 0.00004 -0.00029 0.00096 0.00068 1.95751 A33 1.85502 -0.00003 -0.00002 0.00070 0.00069 1.85571 A34 1.93509 0.00007 -0.00018 0.00103 0.00085 1.93594 A35 1.87091 0.00005 0.00026 0.00032 0.00059 1.87150 A36 1.81021 -0.00009 0.00034 -0.00199 -0.00164 1.80857 D1 -2.06359 0.00006 -0.00301 -0.00337 -0.00638 -2.06997 D2 0.73862 0.00003 -0.00065 -0.00149 -0.00215 0.73647 D3 2.93464 -0.00030 0.00005 0.00010 0.00015 2.93479 D4 2.25493 0.00010 -0.00351 -0.00269 -0.00620 2.24873 D5 -1.22604 0.00007 -0.00116 -0.00081 -0.00197 -1.22801 D6 0.96998 -0.00026 -0.00046 0.00078 0.00033 0.97031 D7 0.01300 0.00004 -0.00204 -0.00412 -0.00616 0.00683 D8 2.81521 0.00001 0.00032 -0.00224 -0.00193 2.81328 D9 -1.27195 -0.00032 0.00101 -0.00065 0.00037 -1.27159 D10 -0.62244 -0.00008 -0.00016 0.00120 0.00104 -0.62140 D11 -2.62394 0.00000 -0.00024 0.00168 0.00144 -2.62250 D12 1.52448 -0.00003 -0.00002 0.00180 0.00178 1.52625 D13 1.44683 -0.00013 0.00096 -0.00038 0.00058 1.44742 D14 -0.55466 -0.00006 0.00087 0.00010 0.00098 -0.55369 D15 -2.68943 -0.00009 0.00110 0.00022 0.00132 -2.68811 D16 -2.87526 -0.00006 0.00135 0.00020 0.00155 -2.87371 D17 1.40643 0.00002 0.00127 0.00068 0.00195 1.40838 D18 -0.72833 -0.00001 0.00149 0.00080 0.00228 -0.72605 D19 -0.58354 0.00016 0.00416 0.00619 0.01036 -0.57318 D20 2.70959 0.00004 0.00228 0.00420 0.00648 2.71607 D21 2.91201 0.00029 0.00178 0.00461 0.00639 2.91840 D22 -0.07805 0.00016 -0.00010 0.00263 0.00252 -0.07553 D23 0.75020 -0.00005 0.00155 0.00084 0.00240 0.75261 D24 -2.23985 -0.00018 -0.00033 -0.00115 -0.00147 -2.24133 D25 -2.90904 -0.00008 0.00306 -0.00300 0.00005 -2.90899 D26 0.08237 -0.00009 0.00004 -0.00132 -0.00128 0.08109 D27 0.59510 -0.00016 0.00298 -0.00522 -0.00224 0.59286 D28 -2.69669 -0.00017 -0.00003 -0.00353 -0.00357 -2.70026 D29 -0.02312 0.00008 0.00125 0.00784 0.00909 -0.01403 D30 -2.26571 -0.00001 0.00181 0.00654 0.00835 -2.25736 D31 2.05103 0.00010 0.00155 0.00803 0.00958 2.06062 D32 -2.81788 0.00002 0.00119 0.00582 0.00700 -2.81088 D33 1.22271 -0.00008 0.00174 0.00453 0.00627 1.22898 D34 -0.74372 0.00003 0.00148 0.00602 0.00750 -0.73623 D35 -0.11886 -0.00001 -0.00065 -0.00120 -0.00185 -0.12071 D36 3.08377 -0.00006 -0.00151 -0.00183 -0.00334 3.08043 D37 2.87351 0.00011 0.00126 0.00074 0.00200 2.87551 D38 -0.20704 0.00007 0.00039 0.00011 0.00050 -0.20654 D39 0.11363 -0.00003 -0.00479 -0.00077 -0.00557 0.10806 D40 -3.08901 0.00001 -0.00393 -0.00015 -0.00408 -3.09309 D41 -2.88021 0.00000 -0.00183 -0.00234 -0.00418 -2.88439 D42 0.20034 0.00004 -0.00097 -0.00172 -0.00269 0.19764 D43 -1.52117 -0.00014 -0.00240 -0.00349 -0.00589 -1.52706 D44 0.73207 -0.00006 -0.00300 -0.00223 -0.00523 0.72684 D45 2.69662 -0.00011 -0.00255 -0.00388 -0.00643 2.69020 D46 0.62621 -0.00007 -0.00227 -0.00333 -0.00560 0.62061 D47 2.87945 0.00001 -0.00287 -0.00206 -0.00494 2.87452 D48 -1.43918 -0.00004 -0.00241 -0.00372 -0.00614 -1.44531 D49 2.62734 -0.00010 -0.00198 -0.00338 -0.00536 2.62198 D50 -1.40261 -0.00002 -0.00258 -0.00211 -0.00470 -1.40731 D51 0.56195 -0.00007 -0.00213 -0.00377 -0.00590 0.55605 Item Value Threshold Converged? Maximum Force 0.001024 0.000450 NO RMS Force 0.000195 0.000300 YES Maximum Displacement 0.015031 0.001800 NO RMS Displacement 0.004086 0.001200 NO Predicted change in Energy=-1.087947D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.646184 -0.098569 0.495927 2 6 0 1.340651 1.352672 0.286138 3 6 0 -1.706783 -0.567088 0.236608 4 6 0 0.269780 2.093366 0.710471 5 6 0 -1.924301 0.710156 0.683799 6 6 0 -1.093775 1.819612 0.928646 7 1 0 2.605620 -0.140345 1.065924 8 1 0 -2.588266 -1.134962 -0.063127 9 1 0 -2.997437 0.979449 0.760144 10 1 0 1.886062 -0.616360 -0.454894 11 1 0 2.238980 1.907755 0.013431 12 1 0 0.484938 3.178961 0.793984 13 1 0 -1.638257 2.676076 1.336517 14 6 0 0.605521 -0.885128 1.299042 15 1 0 0.179664 -0.230019 2.091431 16 1 0 1.114274 -1.706141 1.839537 17 6 0 -0.533762 -1.472071 0.460002 18 1 0 -0.148216 -1.898556 -0.487902 19 1 0 -0.924500 -2.362736 1.009542 20 3 0 -0.303068 0.612897 -1.236399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497819 0.000000 3 C 3.395460 3.602053 0.000000 4 C 2.597132 1.369471 3.348039 0.000000 5 C 3.665747 3.351249 1.370637 2.593834 0.000000 6 C 3.372542 2.560718 2.559499 1.407772 1.407344 7 H 1.116762 2.106493 4.412108 3.251455 4.624885 8 H 4.395136 4.663336 1.090566 4.380523 2.098383 9 H 4.774427 4.379838 2.081262 3.452244 1.109039 10 H 1.108923 2.173405 3.659118 3.363489 4.192271 11 H 2.146985 1.090634 4.663014 2.097156 4.383668 12 H 3.489919 2.079779 4.375751 1.109858 3.451315 13 H 4.380959 3.424702 3.425289 2.090954 2.091100 14 C 1.531878 2.564009 2.564501 3.054597 3.053433 15 H 2.171081 2.666811 2.666958 2.704309 2.700375 16 H 2.161597 3.438114 3.438777 4.052680 4.050576 17 C 2.576813 3.394528 1.498292 3.663435 2.597268 18 H 2.725389 3.658736 2.174133 4.188826 3.366413 19 H 3.463910 4.411177 2.105646 4.623051 3.247827 20 Li 2.703095 2.359491 2.352134 2.512020 2.514959 6 7 8 9 10 6 C 0.000000 7 H 4.188771 0.000000 8 H 3.456390 5.407446 0.000000 9 H 2.087630 5.722035 2.305630 0.000000 10 H 4.089935 1.748496 4.521288 5.279345 0.000000 11 H 3.457259 2.331712 5.706688 5.370232 2.591338 12 H 2.087653 3.948295 5.365553 4.118973 4.234065 13 H 1.093777 5.100582 4.169596 2.249026 5.144911 14 C 3.215653 2.146961 3.481120 4.092477 2.188222 15 H 2.678564 2.635331 3.622497 3.650905 3.089470 16 H 4.258655 2.296586 4.201807 5.028285 2.654749 17 C 3.371709 3.463575 2.146694 3.488514 2.724853 18 H 4.089678 3.617913 2.591786 4.237758 2.404872 19 H 4.186555 4.171804 2.329413 3.940745 3.618517 20 Li 2.601691 3.785304 3.107042 3.373450 2.629470 11 12 13 14 15 11 H 0.000000 12 H 2.302583 0.000000 13 H 4.168194 2.248376 0.000000 14 C 3.481549 4.097127 4.209290 0.000000 15 H 3.623388 3.660287 3.510002 1.112836 0.000000 16 H 4.202365 5.035223 5.199354 1.106809 1.765187 17 C 4.394399 4.772986 4.381245 1.531814 2.170998 18 H 4.520845 5.274969 5.145481 2.188224 3.089415 19 H 5.407119 5.722184 5.099607 2.146648 2.634036 20 Li 3.114601 3.365723 3.557995 3.081894 3.466697 16 17 18 19 20 16 H 0.000000 17 C 2.161927 0.000000 18 H 2.654784 1.108629 0.000000 19 H 2.297087 1.117119 1.749405 0.000000 20 Li 4.104653 2.697793 2.625190 3.779527 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.295828 1.308393 0.081867 2 6 0 1.801406 -0.084851 0.298027 3 6 0 -1.800602 -0.067428 0.301833 4 6 0 1.289776 -1.279838 -0.132891 5 6 0 -1.304015 -1.266421 -0.139146 6 6 0 -0.009357 -1.768702 -0.367599 7 1 0 2.095153 1.851332 -0.478002 8 1 0 -2.852772 -0.051729 0.588235 9 1 0 -2.071295 -2.062556 -0.225274 10 1 0 1.213475 1.874660 1.031746 11 1 0 2.853840 -0.080810 0.584117 12 1 0 2.047561 -2.087352 -0.206828 13 1 0 -0.013271 -2.783527 -0.775600 14 6 0 0.006920 1.425543 -0.737669 15 1 0 0.002062 0.644363 -1.530221 16 1 0 0.011303 2.391429 -1.278108 17 6 0 -1.280952 1.321046 0.085083 18 1 0 -1.191364 1.886870 1.034227 19 1 0 -2.076606 1.870292 -0.474577 20 3 0 -0.004038 -0.326477 1.797755 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2830636 2.1398184 1.3491791 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0873720282 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000310 0.000127 -0.000129 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.371029708753E-01 A.U. after 12 cycles NFock= 11 Conv=0.26D-08 -V/T= 1.0014 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 -0.000215407 -0.000296167 -0.000176096 2 6 0.000286518 0.000123047 -0.000122005 3 6 -0.000270992 -0.000152294 0.000192451 4 6 -0.000073537 0.000479646 0.000090933 5 6 0.000447737 0.000206097 -0.000185137 6 6 -0.000283618 -0.000289406 0.000061705 7 1 0.000091803 0.000070518 0.000038428 8 1 0.000031867 0.000019875 0.000120179 9 1 -0.000146923 0.000025327 -0.000097703 10 1 0.000030530 0.000021595 0.000039507 11 1 0.000077437 -0.000077395 0.000078815 12 1 -0.000044724 -0.000100128 0.000042350 13 1 -0.000012857 0.000010120 0.000025168 14 6 0.000047161 0.000076623 -0.000143087 15 1 0.000007210 0.000005611 0.000037455 16 1 -0.000005125 -0.000049753 0.000085248 17 6 0.000017206 0.000098806 0.000031026 18 1 -0.000011437 -0.000086733 -0.000011856 19 1 0.000032566 -0.000044901 -0.000102618 20 3 -0.000005416 -0.000040487 -0.000004761 ------------------------------------------------------------------- Cartesian Forces: Max 0.000479646 RMS 0.000145613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390642 RMS 0.000076054 Search for a local minimum. Step number 14 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -1.26D-05 DEPred=-1.09D-05 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.5697D+00 1.1326D-01 Trust test= 1.16D+00 RLast= 3.78D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00215 0.00494 0.00842 0.01415 0.01547 Eigenvalues --- 0.01810 0.01949 0.02024 0.02424 0.02618 Eigenvalues --- 0.03338 0.03491 0.04464 0.04653 0.05066 Eigenvalues --- 0.05687 0.05882 0.07483 0.08674 0.08874 Eigenvalues --- 0.10009 0.10090 0.12610 0.12918 0.14527 Eigenvalues --- 0.15301 0.15372 0.15887 0.15924 0.16546 Eigenvalues --- 0.18204 0.19637 0.21929 0.22061 0.27974 Eigenvalues --- 0.28823 0.31172 0.32120 0.32367 0.32646 Eigenvalues --- 0.32697 0.32771 0.32850 0.33050 0.33388 Eigenvalues --- 0.33755 0.34124 0.34229 0.35013 0.40805 Eigenvalues --- 0.43102 0.51603 0.57232 0.67143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.76522543D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34944 -0.21389 -0.19336 0.04135 0.01646 Iteration 1 RMS(Cart)= 0.00232273 RMS(Int)= 0.00000774 Iteration 2 RMS(Cart)= 0.00000606 RMS(Int)= 0.00000686 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83047 0.00020 0.00086 -0.00024 0.00062 2.83109 R2 2.11038 0.00010 0.00022 0.00022 0.00044 2.11082 R3 2.09556 -0.00004 0.00001 -0.00016 -0.00015 2.09541 R4 2.89483 0.00001 0.00001 -0.00029 -0.00028 2.89455 R5 2.58792 0.00039 -0.00011 0.00103 0.00092 2.58884 R6 2.06100 0.00000 -0.00031 0.00007 -0.00023 2.06077 R7 4.45879 0.00002 0.00474 0.00172 0.00647 4.46526 R8 2.59013 -0.00001 0.00023 -0.00011 0.00012 2.59025 R9 2.06087 -0.00007 -0.00007 -0.00022 -0.00028 2.06059 R10 2.83136 0.00002 0.00005 -0.00005 0.00000 2.83136 R11 2.66030 0.00018 0.00030 0.00025 0.00056 2.66086 R12 2.09733 -0.00010 0.00039 -0.00041 -0.00002 2.09730 R13 2.65949 -0.00018 -0.00019 -0.00056 -0.00075 2.65875 R14 2.09578 0.00014 0.00010 0.00041 0.00051 2.09629 R15 2.06694 0.00002 0.00039 -0.00002 0.00037 2.06731 R16 2.10296 0.00003 0.00020 -0.00003 0.00018 2.10313 R17 2.09157 0.00008 0.00006 0.00022 0.00028 2.09185 R18 2.89471 0.00005 0.00010 -0.00007 0.00003 2.89474 R19 2.09500 0.00004 -0.00044 0.00029 -0.00015 2.09485 R20 2.11105 -0.00003 -0.00024 -0.00001 -0.00025 2.11080 A1 1.85770 -0.00009 -0.00053 -0.00094 -0.00147 1.85622 A2 1.95675 0.00001 -0.00033 0.00034 0.00000 1.95675 A3 2.01789 0.00004 0.00071 -0.00021 0.00052 2.01841 A4 1.80732 0.00000 -0.00001 0.00005 0.00005 1.80737 A5 1.87218 0.00002 0.00005 -0.00007 -0.00003 1.87215 A6 1.93555 0.00001 0.00002 0.00074 0.00075 1.93631 A7 2.26549 -0.00005 0.00014 -0.00029 -0.00011 2.26538 A8 1.93920 -0.00007 -0.00053 -0.00038 -0.00091 1.93830 A9 1.49944 -0.00009 -0.00144 -0.00101 -0.00246 1.49698 A10 2.03341 0.00012 0.00053 0.00095 0.00149 2.03489 A11 1.39466 0.00004 -0.00009 -0.00126 -0.00136 1.39330 A12 2.17978 0.00004 0.00133 0.00166 0.00300 2.18277 A13 2.03380 -0.00001 -0.00003 -0.00020 -0.00023 2.03357 A14 2.26328 -0.00001 0.00026 0.00023 0.00050 2.26378 A15 1.93828 0.00003 0.00029 0.00019 0.00048 1.93876 A16 2.34654 -0.00016 -0.00030 -0.00049 -0.00078 2.34576 A17 1.98314 0.00011 0.00026 0.00050 0.00075 1.98390 A18 1.94584 0.00005 0.00026 -0.00010 0.00016 1.94600 A19 2.34302 0.00019 0.00075 0.00124 0.00201 2.34502 A20 1.98481 -0.00014 -0.00074 -0.00067 -0.00142 1.98340 A21 1.94726 -0.00005 -0.00002 -0.00031 -0.00034 1.94692 A22 2.34331 0.00007 0.00042 0.00074 0.00118 2.34449 A23 1.96892 -0.00003 -0.00032 -0.00029 -0.00061 1.96831 A24 1.96969 -0.00004 -0.00010 -0.00040 -0.00050 1.96918 A25 1.90816 -0.00006 0.00006 -0.00038 -0.00032 1.90784 A26 1.90142 0.00000 -0.00008 0.00039 0.00030 1.90172 A27 1.99856 0.00014 -0.00003 0.00040 0.00037 1.99893 A28 1.83885 0.00000 -0.00035 -0.00027 -0.00062 1.83824 A29 1.90813 -0.00002 0.00050 -0.00032 0.00018 1.90830 A30 1.90194 -0.00007 -0.00013 0.00013 0.00000 1.90194 A31 2.01808 -0.00004 -0.00047 -0.00026 -0.00074 2.01733 A32 1.95751 0.00001 0.00009 0.00029 0.00039 1.95790 A33 1.85571 0.00003 0.00054 0.00024 0.00078 1.85649 A34 1.93594 0.00005 0.00036 0.00017 0.00053 1.93647 A35 1.87150 0.00002 0.00053 0.00028 0.00081 1.87231 A36 1.80857 -0.00007 -0.00109 -0.00078 -0.00187 1.80670 D1 -2.06997 -0.00002 -0.00149 -0.00273 -0.00421 -2.07419 D2 0.73647 -0.00001 -0.00073 -0.00154 -0.00227 0.73420 D3 2.93479 -0.00002 0.00001 -0.00023 -0.00022 2.93457 D4 2.24873 0.00002 -0.00102 -0.00243 -0.00344 2.24529 D5 -1.22801 0.00003 -0.00026 -0.00123 -0.00150 -1.22951 D6 0.97031 0.00002 0.00048 0.00007 0.00055 0.97086 D7 0.00683 -0.00004 -0.00137 -0.00361 -0.00499 0.00185 D8 2.81328 -0.00003 -0.00061 -0.00242 -0.00304 2.81023 D9 -1.27159 -0.00003 0.00012 -0.00111 -0.00100 -1.27258 D10 -0.62140 0.00003 -0.00058 0.00351 0.00293 -0.61847 D11 -2.62250 0.00007 -0.00015 0.00382 0.00367 -2.61883 D12 1.52625 0.00006 0.00010 0.00308 0.00318 1.52944 D13 1.44742 -0.00004 -0.00079 0.00215 0.00136 1.44878 D14 -0.55369 -0.00001 -0.00036 0.00246 0.00210 -0.55158 D15 -2.68811 -0.00002 -0.00010 0.00171 0.00161 -2.68650 D16 -2.87371 -0.00002 -0.00076 0.00253 0.00177 -2.87193 D17 1.40838 0.00001 -0.00033 0.00284 0.00251 1.41089 D18 -0.72605 0.00000 -0.00007 0.00210 0.00202 -0.72402 D19 -0.57318 0.00005 0.00278 0.00058 0.00335 -0.56983 D20 2.71607 0.00003 0.00069 0.00138 0.00206 2.71813 D21 2.91840 0.00007 0.00217 -0.00044 0.00171 2.92011 D22 -0.07553 0.00005 0.00007 0.00036 0.00042 -0.07512 D23 0.75261 -0.00001 0.00063 -0.00182 -0.00119 0.75142 D24 -2.24133 -0.00003 -0.00147 -0.00101 -0.00248 -2.24380 D25 -2.90899 -0.00011 -0.00033 -0.00471 -0.00504 -2.91403 D26 0.08109 -0.00006 -0.00040 -0.00241 -0.00282 0.07827 D27 0.59286 -0.00014 -0.00231 -0.00555 -0.00785 0.58500 D28 -2.70026 -0.00009 -0.00239 -0.00324 -0.00563 -2.70589 D29 -0.01403 0.00004 0.00371 0.00257 0.00628 -0.00775 D30 -2.25736 0.00001 0.00353 0.00230 0.00583 -2.25153 D31 2.06062 0.00007 0.00447 0.00294 0.00741 2.06803 D32 -2.81088 0.00001 0.00186 0.00184 0.00370 -2.80717 D33 1.22898 -0.00002 0.00169 0.00157 0.00326 1.23224 D34 -0.73623 0.00004 0.00262 0.00221 0.00484 -0.73139 D35 -0.12071 0.00006 -0.00087 0.00218 0.00130 -0.11941 D36 3.08043 0.00003 -0.00120 0.00085 -0.00035 3.08008 D37 2.87551 0.00008 0.00119 0.00143 0.00261 2.87812 D38 -0.20654 0.00005 0.00087 0.00009 0.00096 -0.20558 D39 0.10806 0.00004 -0.00020 0.00217 0.00198 0.11004 D40 -3.09309 0.00008 0.00012 0.00351 0.00363 -3.08946 D41 -2.88439 0.00000 -0.00007 -0.00007 -0.00014 -2.88452 D42 0.19764 0.00003 0.00025 0.00127 0.00151 0.19916 D43 -1.52706 0.00003 -0.00136 -0.00044 -0.00180 -1.52887 D44 0.72684 0.00004 -0.00131 -0.00010 -0.00142 0.72542 D45 2.69020 0.00000 -0.00213 -0.00078 -0.00292 2.68728 D46 0.62061 0.00003 -0.00092 -0.00090 -0.00182 0.61879 D47 2.87452 0.00004 -0.00087 -0.00056 -0.00143 2.87308 D48 -1.44531 0.00000 -0.00169 -0.00125 -0.00293 -1.44825 D49 2.62198 -0.00002 -0.00113 -0.00132 -0.00246 2.61952 D50 -1.40731 -0.00001 -0.00109 -0.00098 -0.00207 -1.40938 D51 0.55605 -0.00005 -0.00191 -0.00167 -0.00357 0.55248 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.012298 0.001800 NO RMS Displacement 0.002322 0.001200 NO Predicted change in Energy=-4.067252D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645670 -0.098518 0.495043 2 6 0 1.342302 1.353895 0.287881 3 6 0 -1.707930 -0.568640 0.239004 4 6 0 0.270361 2.094785 0.710734 5 6 0 -1.923619 0.710412 0.682086 6 6 0 -1.093628 1.819842 0.926598 7 1 0 2.605728 -0.141198 1.064384 8 1 0 -2.590476 -1.136729 -0.056619 9 1 0 -2.997016 0.980271 0.756658 10 1 0 1.884741 -0.614887 -0.456661 11 1 0 2.242192 1.907469 0.017759 12 1 0 0.484904 3.180349 0.796045 13 1 0 -1.638958 2.676213 1.334052 14 6 0 0.605362 -0.885061 1.298349 15 1 0 0.179613 -0.229555 2.090601 16 1 0 1.114242 -1.705585 1.839776 17 6 0 -0.533935 -1.472955 0.459965 18 1 0 -0.149243 -1.898659 -0.488542 19 1 0 -0.922682 -2.365308 1.007911 20 3 0 -0.304318 0.612829 -1.236201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498150 0.000000 3 C 3.396057 3.605890 0.000000 4 C 2.597802 1.369956 3.351119 0.000000 5 C 3.664583 3.351970 1.370699 2.594389 0.000000 6 C 3.371958 2.561019 2.560273 1.408069 1.406949 7 H 1.116998 2.105827 4.412664 3.252480 4.624540 8 H 4.396265 4.667830 1.090416 4.383595 2.098169 9 H 4.773548 4.380528 2.080584 3.452536 1.109309 10 H 1.108843 2.173635 3.659697 3.363236 4.190080 11 H 2.146537 1.090510 4.667283 2.098432 4.385003 12 H 3.491268 2.080696 4.378782 1.109845 3.451747 13 H 4.380850 3.425042 3.425340 2.090953 2.090565 14 C 1.531728 2.564576 2.563914 3.055650 3.053041 15 H 2.170783 2.666264 2.665748 2.704594 2.700193 16 H 2.161801 3.438140 3.437989 4.053354 4.050417 17 C 2.577011 3.397199 1.498290 3.665862 2.597624 18 H 2.725740 3.661509 2.174346 4.190695 3.365417 19 H 3.463785 4.413737 2.106146 4.626457 3.250861 20 Li 2.702900 2.362914 2.354193 2.513365 2.512266 6 7 8 9 10 6 C 0.000000 7 H 4.189260 0.000000 8 H 3.456672 5.408167 0.000000 9 H 2.087258 5.722161 2.303993 0.000000 10 H 4.088031 1.748652 4.523265 5.277142 0.000000 11 H 3.458520 2.329081 5.712036 5.371682 2.591356 12 H 2.088010 3.950009 5.368628 4.118940 4.234694 13 H 1.093972 5.101753 4.168678 2.248093 5.143389 14 C 3.215784 2.146983 3.480324 4.092679 2.188576 15 H 2.678820 2.635709 3.620347 3.651583 3.089416 16 H 4.258781 2.296316 4.200577 5.028857 2.656485 17 C 3.372464 3.463580 2.146921 3.488998 2.725157 18 H 4.089222 3.618026 2.593591 4.236576 2.405448 19 H 4.189430 4.171275 2.328985 3.944476 3.618090 20 Li 2.599537 3.785447 3.111091 3.370033 2.628107 11 12 13 14 15 11 H 0.000000 12 H 2.305214 0.000000 13 H 4.169763 2.248199 0.000000 14 C 3.480998 4.098095 4.209622 0.000000 15 H 3.621848 3.660127 3.510421 1.112930 0.000000 16 H 4.200735 5.035651 5.199617 1.106960 1.764966 17 C 4.396555 4.775376 4.381860 1.531831 2.171213 18 H 4.523485 5.277180 5.144954 2.188559 3.089666 19 H 5.408647 5.725426 5.102583 2.147185 2.636041 20 Li 3.119811 3.368242 3.555983 3.081417 3.465748 16 17 18 19 20 16 H 0.000000 17 C 2.162055 0.000000 18 H 2.656075 1.108548 0.000000 19 H 2.297018 1.116989 1.747954 0.000000 20 Li 4.104751 2.698184 2.624998 3.779909 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285105 1.318129 0.083157 2 6 0 1.803966 -0.071015 0.296501 3 6 0 -1.801910 -0.080775 0.299045 4 6 0 1.300899 -1.270593 -0.133284 5 6 0 -1.293480 -1.276322 -0.137971 6 6 0 0.004612 -1.768729 -0.366002 7 1 0 2.080302 1.868488 -0.475816 8 1 0 -2.855175 -0.073711 0.581161 9 1 0 -2.054470 -2.079002 -0.222618 10 1 0 1.198271 1.881900 1.034027 11 1 0 2.856836 -0.056736 0.580179 12 1 0 2.064442 -2.072473 -0.209080 13 1 0 0.007885 -2.783842 -0.773814 14 6 0 -0.004237 1.425600 -0.736745 15 1 0 -0.002592 0.644300 -1.529323 16 1 0 -0.006906 2.391261 -1.277902 17 6 0 -1.291897 1.311703 0.085121 18 1 0 -1.207171 1.876886 1.034999 19 1 0 -2.090957 1.857353 -0.472941 20 3 0 -0.002937 -0.327469 1.797398 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2834664 2.1386230 1.3482168 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0676367903 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 -0.000050 0.000093 -0.003892 Ang= -0.45 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370981830975E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0013 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 -0.000070453 -0.000024451 -0.000126963 2 6 -0.000381369 0.000209573 0.000005237 3 6 -0.000093904 0.000089171 0.000146196 4 6 0.000347125 -0.000053409 -0.000083340 5 6 0.000030916 -0.000286794 -0.000115262 6 6 0.000094740 0.000118962 0.000021576 7 1 0.000029257 -0.000021096 -0.000006906 8 1 0.000021158 -0.000018250 0.000054779 9 1 -0.000087499 0.000037744 -0.000050755 10 1 0.000003022 -0.000002648 0.000043498 11 1 -0.000029745 0.000046777 0.000085144 12 1 -0.000013206 -0.000197143 -0.000003784 13 1 0.000024527 -0.000012387 -0.000038030 14 6 0.000026059 0.000003206 -0.000052487 15 1 -0.000021519 -0.000014666 0.000009314 16 1 -0.000014952 -0.000002703 0.000018748 17 6 0.000000532 0.000143180 0.000026220 18 1 0.000040639 -0.000009664 -0.000089875 19 1 -0.000008322 -0.000010064 0.000021944 20 3 0.000102993 0.000004661 0.000134747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381369 RMS 0.000102884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436208 RMS 0.000062367 Search for a local minimum. Step number 15 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -4.79D-06 DEPred=-4.07D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-02 DXNew= 1.5697D+00 7.4700D-02 Trust test= 1.18D+00 RLast= 2.49D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00191 0.00439 0.00806 0.01202 0.01500 Eigenvalues --- 0.01805 0.01945 0.02032 0.02353 0.02701 Eigenvalues --- 0.03139 0.03439 0.04500 0.04638 0.05060 Eigenvalues --- 0.05723 0.05925 0.07514 0.08665 0.08956 Eigenvalues --- 0.10018 0.10072 0.12647 0.13027 0.15237 Eigenvalues --- 0.15376 0.15656 0.15899 0.15964 0.16795 Eigenvalues --- 0.18815 0.19709 0.21997 0.22333 0.27966 Eigenvalues --- 0.28768 0.31178 0.32121 0.32487 0.32631 Eigenvalues --- 0.32700 0.32775 0.32868 0.32988 0.33337 Eigenvalues --- 0.33768 0.34161 0.34237 0.35124 0.41142 Eigenvalues --- 0.43613 0.57072 0.60846 0.71266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-8.05091285D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.02264 0.16019 -0.16634 -0.06271 0.04621 Iteration 1 RMS(Cart)= 0.00170054 RMS(Int)= 0.00000504 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000482 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000482 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83109 0.00000 0.00029 0.00006 0.00035 2.83145 R2 2.11082 0.00002 0.00013 0.00017 0.00030 2.11112 R3 2.09541 -0.00004 -0.00004 -0.00012 -0.00016 2.09525 R4 2.89455 -0.00002 -0.00016 -0.00007 -0.00023 2.89432 R5 2.58884 -0.00044 -0.00001 -0.00080 -0.00081 2.58803 R6 2.06077 -0.00002 -0.00021 0.00005 -0.00017 2.06060 R7 4.46526 -0.00016 -0.00004 0.00179 0.00176 4.46701 R8 2.59025 -0.00019 -0.00003 -0.00021 -0.00024 2.59001 R9 2.06059 -0.00002 -0.00005 -0.00012 -0.00018 2.06041 R10 2.83136 -0.00005 -0.00001 -0.00013 -0.00014 2.83122 R11 2.66086 -0.00001 0.00002 0.00026 0.00028 2.66115 R12 2.09730 -0.00020 0.00009 -0.00048 -0.00039 2.09691 R13 2.65875 0.00015 -0.00002 0.00000 -0.00002 2.65873 R14 2.09629 0.00009 0.00014 0.00030 0.00044 2.09673 R15 2.06731 -0.00004 0.00018 -0.00009 0.00009 2.06740 R16 2.10313 0.00001 0.00009 0.00007 0.00016 2.10329 R17 2.09185 0.00000 0.00006 0.00005 0.00012 2.09197 R18 2.89474 -0.00005 -0.00007 -0.00002 -0.00009 2.89465 R19 2.09485 0.00009 -0.00020 0.00029 0.00010 2.09495 R20 2.11080 0.00002 -0.00013 0.00010 -0.00003 2.11077 A1 1.85622 0.00002 -0.00049 0.00009 -0.00040 1.85582 A2 1.95675 0.00003 -0.00004 0.00028 0.00023 1.95698 A3 2.01841 -0.00005 0.00034 -0.00033 0.00002 2.01842 A4 1.80737 -0.00002 0.00000 -0.00022 -0.00023 1.80714 A5 1.87215 0.00000 0.00002 0.00011 0.00013 1.87228 A6 1.93631 0.00002 0.00010 0.00008 0.00018 1.93649 A7 2.26538 0.00004 -0.00003 0.00050 0.00050 2.26588 A8 1.93830 0.00004 -0.00041 0.00018 -0.00023 1.93807 A9 1.49698 -0.00008 -0.00067 -0.00171 -0.00239 1.49459 A10 2.03489 -0.00008 0.00026 -0.00017 0.00009 2.03498 A11 1.39330 0.00003 0.00080 -0.00118 -0.00038 1.39292 A12 2.18277 0.00005 0.00034 0.00201 0.00236 2.18513 A13 2.03357 0.00003 0.00005 0.00007 0.00012 2.03369 A14 2.26378 -0.00002 0.00011 0.00026 0.00037 2.26415 A15 1.93876 0.00000 0.00016 -0.00001 0.00015 1.93891 A16 2.34576 0.00004 -0.00037 0.00038 0.00002 2.34578 A17 1.98390 -0.00004 0.00017 -0.00013 0.00003 1.98392 A18 1.94600 0.00000 0.00027 -0.00028 -0.00002 1.94598 A19 2.34502 -0.00004 0.00051 0.00026 0.00079 2.34581 A20 1.98340 0.00001 -0.00041 -0.00026 -0.00067 1.98273 A21 1.94692 0.00002 -0.00006 -0.00004 -0.00010 1.94682 A22 2.34449 0.00003 0.00006 0.00064 0.00071 2.34520 A23 1.96831 -0.00003 -0.00002 -0.00048 -0.00050 1.96781 A24 1.96918 0.00000 -0.00005 -0.00013 -0.00019 1.96900 A25 1.90784 0.00001 0.00000 0.00015 0.00014 1.90799 A26 1.90172 0.00000 0.00001 0.00016 0.00017 1.90189 A27 1.99893 0.00004 0.00005 0.00005 0.00011 1.99904 A28 1.83824 0.00000 -0.00020 -0.00021 -0.00041 1.83783 A29 1.90830 -0.00003 0.00020 -0.00016 0.00004 1.90835 A30 1.90194 -0.00002 -0.00008 -0.00001 -0.00009 1.90185 A31 2.01733 0.00004 -0.00016 0.00022 0.00006 2.01740 A32 1.95790 -0.00002 0.00006 -0.00009 -0.00003 1.95787 A33 1.85649 -0.00001 0.00021 -0.00003 0.00018 1.85667 A34 1.93647 0.00000 0.00023 -0.00003 0.00021 1.93667 A35 1.87231 -0.00003 0.00018 -0.00003 0.00015 1.87246 A36 1.80670 0.00002 -0.00057 -0.00007 -0.00064 1.80606 D1 -2.07419 -0.00002 0.00030 -0.00406 -0.00376 -2.07795 D2 0.73420 -0.00002 -0.00017 -0.00229 -0.00246 0.73174 D3 2.93457 0.00002 -0.00016 -0.00078 -0.00094 2.93362 D4 2.24529 -0.00002 0.00060 -0.00398 -0.00338 2.24191 D5 -1.22951 -0.00002 0.00013 -0.00221 -0.00208 -1.23159 D6 0.97086 0.00001 0.00014 -0.00070 -0.00057 0.97029 D7 0.00185 -0.00003 0.00019 -0.00406 -0.00387 -0.00202 D8 2.81023 -0.00003 -0.00028 -0.00229 -0.00257 2.80766 D9 -1.27258 0.00000 -0.00027 -0.00078 -0.00106 -1.27364 D10 -0.61847 0.00001 -0.00045 0.00180 0.00135 -0.61713 D11 -2.61883 0.00001 -0.00022 0.00188 0.00167 -2.61716 D12 1.52944 0.00000 -0.00015 0.00174 0.00159 1.53103 D13 1.44878 0.00001 -0.00085 0.00179 0.00094 1.44972 D14 -0.55158 0.00001 -0.00061 0.00187 0.00126 -0.55032 D15 -2.68650 0.00000 -0.00054 0.00173 0.00118 -2.68532 D16 -2.87193 -0.00001 -0.00079 0.00162 0.00083 -2.87110 D17 1.41089 -0.00001 -0.00055 0.00171 0.00116 1.41205 D18 -0.72402 -0.00002 -0.00049 0.00156 0.00108 -0.72295 D19 -0.56983 0.00003 0.00020 0.00259 0.00278 -0.56705 D20 2.71813 0.00004 -0.00054 0.00301 0.00247 2.72060 D21 2.92011 0.00000 0.00080 0.00068 0.00146 2.92157 D22 -0.07512 0.00001 0.00006 0.00110 0.00115 -0.07397 D23 0.75142 -0.00006 -0.00002 -0.00100 -0.00101 0.75041 D24 -2.24380 -0.00005 -0.00075 -0.00058 -0.00133 -2.24513 D25 -2.91403 -0.00005 -0.00073 -0.00144 -0.00218 -2.91620 D26 0.07827 -0.00005 -0.00036 -0.00173 -0.00208 0.07619 D27 0.58500 -0.00007 -0.00196 -0.00263 -0.00458 0.58042 D28 -2.70589 -0.00007 -0.00158 -0.00291 -0.00449 -2.71037 D29 -0.00775 0.00004 0.00166 0.00271 0.00437 -0.00338 D30 -2.25153 0.00003 0.00140 0.00264 0.00405 -2.24748 D31 2.06803 0.00002 0.00194 0.00279 0.00472 2.07275 D32 -2.80717 0.00001 0.00051 0.00157 0.00208 -2.80509 D33 1.23224 0.00000 0.00026 0.00150 0.00176 1.23399 D34 -0.73139 -0.00001 0.00079 0.00164 0.00243 -0.72896 D35 -0.11941 0.00003 -0.00045 0.00176 0.00131 -0.11810 D36 3.08008 0.00003 -0.00024 0.00103 0.00079 3.08087 D37 2.87812 0.00002 0.00027 0.00135 0.00162 2.87974 D38 -0.20558 0.00001 0.00048 0.00063 0.00110 -0.20448 D39 0.11004 -0.00001 0.00116 -0.00125 -0.00009 0.10995 D40 -3.08946 -0.00001 0.00096 -0.00053 0.00042 -3.08904 D41 -2.88452 0.00000 0.00081 -0.00096 -0.00014 -2.88467 D42 0.19916 0.00000 0.00061 -0.00024 0.00037 0.19953 D43 -1.52887 -0.00001 -0.00038 -0.00084 -0.00123 -1.53009 D44 0.72542 0.00000 -0.00022 -0.00081 -0.00102 0.72440 D45 2.68728 0.00000 -0.00068 -0.00092 -0.00159 2.68568 D46 0.61879 0.00001 -0.00020 -0.00073 -0.00093 0.61786 D47 2.87308 0.00001 -0.00003 -0.00070 -0.00073 2.87236 D48 -1.44825 0.00002 -0.00049 -0.00081 -0.00130 -1.44955 D49 2.61952 -0.00002 -0.00037 -0.00107 -0.00145 2.61807 D50 -1.40938 -0.00002 -0.00020 -0.00104 -0.00124 -1.41062 D51 0.55248 -0.00001 -0.00066 -0.00115 -0.00181 0.55066 Item Value Threshold Converged? Maximum Force 0.000436 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.007965 0.001800 NO RMS Displacement 0.001701 0.001200 NO Predicted change in Energy=-1.487007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645425 -0.098421 0.494469 2 6 0 1.342912 1.354687 0.289584 3 6 0 -1.708911 -0.569410 0.241001 4 6 0 0.270666 2.095267 0.710813 5 6 0 -1.923681 0.710523 0.681587 6 6 0 -1.093678 1.820133 0.925169 7 1 0 2.606210 -0.142170 1.062815 8 1 0 -2.591816 -1.137909 -0.052404 9 1 0 -2.997284 0.980933 0.754608 10 1 0 1.883482 -0.613773 -0.457942 11 1 0 2.243453 1.908123 0.021714 12 1 0 0.484925 3.180655 0.796355 13 1 0 -1.639363 2.677115 1.330993 14 6 0 0.605541 -0.885187 1.297877 15 1 0 0.180091 -0.230068 2.090728 16 1 0 1.114550 -1.705870 1.839066 17 6 0 -0.534051 -1.472977 0.459905 18 1 0 -0.150079 -1.897592 -0.489443 19 1 0 -0.921472 -2.366479 1.006886 20 3 0 -0.303610 0.611388 -1.234956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498337 0.000000 3 C 3.396711 3.608065 0.000000 4 C 2.597890 1.369527 3.352603 0.000000 5 C 3.664413 3.352498 1.370573 2.594904 0.000000 6 C 3.371801 2.560778 2.560569 1.408219 1.406937 7 H 1.117157 2.105799 4.413409 3.253429 4.625185 8 H 4.397024 4.670340 1.090321 4.385171 2.098058 9 H 4.773618 4.381009 2.080207 3.452992 1.109539 10 H 1.108758 2.173901 3.660024 3.362449 4.188887 11 H 2.146475 1.090422 4.669844 2.098040 4.385737 12 H 3.491452 2.080173 4.379991 1.109636 3.451972 13 H 4.381005 3.424516 3.425324 2.090784 2.090466 14 C 1.531609 2.564646 2.563862 3.056124 3.053370 15 H 2.170848 2.666031 2.665515 2.705468 2.701156 16 H 2.161866 3.438030 3.437627 4.053855 4.050871 17 C 2.576958 3.398188 1.498215 3.666454 2.597670 18 H 2.725607 3.662407 2.174299 4.190533 3.364408 19 H 3.463469 4.414638 2.106204 4.627745 3.252412 20 Li 2.700644 2.363842 2.355335 2.513505 2.511493 6 7 8 9 10 6 C 0.000000 7 H 4.190317 0.000000 8 H 3.456888 5.408761 0.000000 9 H 2.087358 5.723242 2.303294 0.000000 10 H 4.086609 1.748556 4.524099 5.275911 0.000000 11 H 3.458384 2.327914 5.715211 5.372350 2.592221 12 H 2.087967 3.951205 5.369984 4.119017 4.234018 13 H 1.094021 5.103447 4.168376 2.247933 5.142049 14 C 3.216367 2.147093 3.479974 4.093641 2.188538 15 H 2.680362 2.636359 3.619484 3.653417 3.089415 16 H 4.259598 2.296253 4.199689 5.030123 2.657099 17 C 3.372570 3.463494 2.146889 3.489419 2.724910 18 H 4.088152 3.617754 2.594264 4.235582 2.405110 19 H 4.190949 4.170758 2.328418 3.946874 3.617383 20 Li 2.598348 3.783471 3.113576 3.369096 2.624527 11 12 13 14 15 11 H 0.000000 12 H 2.304740 0.000000 13 H 4.169151 2.247663 0.000000 14 C 3.480508 4.098432 4.210782 0.000000 15 H 3.620794 3.660787 3.512737 1.113015 0.000000 16 H 4.199779 5.036050 5.201223 1.107021 1.764805 17 C 4.397543 4.775752 4.382211 1.531784 2.171268 18 H 4.524793 5.276846 5.143919 2.188707 3.089811 19 H 5.409209 5.726515 5.104728 2.147247 2.636742 20 Li 3.122223 3.368850 3.554653 3.079211 3.464418 16 17 18 19 20 16 H 0.000000 17 C 2.161992 0.000000 18 H 2.656690 1.108601 0.000000 19 H 2.296587 1.116973 1.747542 0.000000 20 Li 4.102496 2.696338 2.621897 3.778267 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.282173 1.320618 0.083938 2 6 0 1.805054 -0.067573 0.294969 3 6 0 -1.802971 -0.084413 0.297066 4 6 0 1.304067 -1.268083 -0.133273 5 6 0 -1.290811 -1.279123 -0.137481 6 6 0 0.008411 -1.768949 -0.364559 7 1 0 2.076262 1.873959 -0.473983 8 1 0 -2.856752 -0.079413 0.576922 9 1 0 -2.050014 -2.083966 -0.220639 10 1 0 1.193808 1.882757 1.035534 11 1 0 2.858387 -0.050640 0.576439 12 1 0 2.068958 -2.068365 -0.209318 13 1 0 0.013831 -2.784738 -0.770790 14 6 0 -0.007125 1.425849 -0.736102 15 1 0 -0.003766 0.645079 -1.529317 16 1 0 -0.011774 2.391732 -1.276974 17 6 0 -1.294759 1.308973 0.085300 18 1 0 -1.211282 1.872979 1.036049 19 1 0 -2.094451 1.854658 -0.471790 20 3 0 -0.002483 -0.325945 1.796237 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2841519 2.1383329 1.3476763 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0627521287 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000017 0.000033 -0.001044 Ang= 0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370964519313E-01 A.U. after 11 cycles NFock= 10 Conv=0.34D-08 -V/T= 1.0013 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 0.000039898 0.000113365 -0.000053708 2 6 -0.000093686 -0.000136833 -0.000115383 3 6 0.000003015 0.000132659 0.000092746 4 6 -0.000040034 -0.000033321 0.000043142 5 6 -0.000124235 -0.000265938 -0.000099384 6 6 0.000145255 0.000204805 -0.000036055 7 1 -0.000034378 -0.000040747 -0.000031442 8 1 -0.000007233 -0.000034625 0.000031900 9 1 0.000001533 0.000037263 0.000008523 10 1 0.000020017 -0.000014464 0.000010416 11 1 0.000015217 0.000071297 0.000050715 12 1 -0.000008746 -0.000087666 0.000020176 13 1 0.000017622 -0.000034034 -0.000040687 14 6 -0.000000538 -0.000027681 0.000042933 15 1 -0.000020737 -0.000010977 -0.000030873 16 1 -0.000008384 0.000014238 -0.000002238 17 6 -0.000013243 0.000050388 0.000022509 18 1 0.000054789 -0.000004627 -0.000084588 19 1 -0.000015895 -0.000004299 0.000055198 20 3 0.000069764 0.000071198 0.000116098 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265938 RMS 0.000073177 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153623 RMS 0.000039784 Search for a local minimum. Step number 16 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.73D-06 DEPred=-1.49D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 1.5697D+00 4.8048D-02 Trust test= 1.16D+00 RLast= 1.60D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00212 0.00357 0.00706 0.01129 0.01517 Eigenvalues --- 0.01873 0.01963 0.02065 0.02270 0.02696 Eigenvalues --- 0.03035 0.03449 0.04480 0.04700 0.05116 Eigenvalues --- 0.05379 0.05927 0.07535 0.08662 0.09078 Eigenvalues --- 0.09766 0.10137 0.12642 0.13215 0.15328 Eigenvalues --- 0.15390 0.15747 0.15961 0.16057 0.18398 Eigenvalues --- 0.18873 0.21029 0.22080 0.22585 0.28294 Eigenvalues --- 0.28905 0.31278 0.32180 0.32542 0.32662 Eigenvalues --- 0.32767 0.32811 0.32915 0.33220 0.33577 Eigenvalues --- 0.33793 0.34225 0.34608 0.35317 0.41678 Eigenvalues --- 0.43947 0.56965 0.59373 0.70510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-4.04372061D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41242 -0.20978 -0.33685 0.07930 0.05491 Iteration 1 RMS(Cart)= 0.00156955 RMS(Int)= 0.00000215 Iteration 2 RMS(Cart)= 0.00000234 RMS(Int)= 0.00000151 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83145 -0.00006 0.00012 -0.00008 0.00004 2.83149 R2 2.11112 -0.00004 0.00019 -0.00012 0.00007 2.11119 R3 2.09525 0.00000 -0.00012 0.00003 -0.00010 2.09515 R4 2.89432 0.00004 -0.00015 0.00002 -0.00012 2.89420 R5 2.58803 -0.00005 0.00000 0.00033 0.00033 2.58836 R6 2.06060 0.00004 -0.00005 0.00006 0.00001 2.06061 R7 4.46701 -0.00015 -0.00184 -0.00015 -0.00200 4.46502 R8 2.59001 -0.00013 -0.00022 -0.00034 -0.00056 2.58945 R9 2.06041 0.00002 -0.00012 0.00008 -0.00003 2.06037 R10 2.83122 0.00000 -0.00005 -0.00003 -0.00009 2.83113 R11 2.66115 -0.00008 0.00002 -0.00024 -0.00022 2.66093 R12 2.09691 -0.00009 -0.00035 -0.00007 -0.00042 2.09649 R13 2.65873 0.00015 0.00001 0.00066 0.00067 2.65939 R14 2.09673 0.00001 0.00031 -0.00004 0.00027 2.09700 R15 2.06740 -0.00005 -0.00002 -0.00005 -0.00006 2.06734 R16 2.10329 -0.00002 0.00006 -0.00002 0.00004 2.10333 R17 2.09197 -0.00002 0.00012 -0.00009 0.00003 2.09200 R18 2.89465 -0.00003 -0.00007 -0.00016 -0.00023 2.89443 R19 2.09495 0.00009 0.00015 0.00013 0.00029 2.09524 R20 2.11077 0.00004 0.00002 0.00004 0.00006 2.11083 A1 1.85582 0.00003 -0.00043 0.00051 0.00008 1.85591 A2 1.95698 0.00003 0.00030 0.00012 0.00041 1.95740 A3 2.01842 -0.00005 -0.00008 -0.00026 -0.00034 2.01809 A4 1.80714 -0.00002 -0.00014 -0.00016 -0.00030 1.80684 A5 1.87228 -0.00002 0.00004 -0.00018 -0.00013 1.87214 A6 1.93649 0.00002 0.00025 -0.00002 0.00023 1.93672 A7 2.26588 0.00001 0.00002 -0.00019 -0.00015 2.26572 A8 1.93807 0.00005 -0.00020 0.00032 0.00012 1.93819 A9 1.49459 0.00006 -0.00081 0.00005 -0.00076 1.49383 A10 2.03498 -0.00006 0.00011 -0.00033 -0.00022 2.03476 A11 1.39292 -0.00008 0.00041 -0.00024 0.00017 1.39309 A12 2.18513 0.00003 0.00072 0.00082 0.00155 2.18668 A13 2.03369 0.00001 0.00009 0.00010 0.00018 2.03387 A14 2.26415 0.00001 0.00018 0.00040 0.00058 2.26473 A15 1.93891 -0.00002 0.00008 -0.00016 -0.00008 1.93883 A16 2.34578 0.00005 -0.00030 0.00022 -0.00008 2.34570 A17 1.98392 -0.00003 0.00015 -0.00012 0.00002 1.98395 A18 1.94598 -0.00002 0.00011 -0.00009 0.00003 1.94601 A19 2.34581 -0.00005 0.00062 -0.00003 0.00059 2.34640 A20 1.98273 0.00006 -0.00039 0.00033 -0.00005 1.98267 A21 1.94682 -0.00001 -0.00015 -0.00021 -0.00036 1.94646 A22 2.34520 0.00002 0.00023 0.00027 0.00049 2.34570 A23 1.96781 -0.00001 -0.00010 -0.00001 -0.00011 1.96770 A24 1.96900 -0.00001 -0.00012 -0.00022 -0.00034 1.96866 A25 1.90799 0.00000 -0.00002 0.00011 0.00009 1.90808 A26 1.90189 -0.00001 0.00019 -0.00005 0.00014 1.90203 A27 1.99904 0.00004 0.00020 -0.00010 0.00009 1.99913 A28 1.83783 0.00001 -0.00025 0.00010 -0.00015 1.83767 A29 1.90835 -0.00003 -0.00011 -0.00011 -0.00021 1.90813 A30 1.90185 -0.00001 -0.00005 0.00007 0.00002 1.90187 A31 2.01740 0.00003 0.00014 0.00000 0.00014 2.01753 A32 1.95787 0.00000 -0.00004 0.00002 -0.00002 1.95785 A33 1.85667 -0.00001 0.00004 -0.00001 0.00003 1.85670 A34 1.93667 -0.00003 0.00009 -0.00006 0.00003 1.93671 A35 1.87246 -0.00002 0.00005 -0.00017 -0.00012 1.87233 A36 1.80606 0.00003 -0.00034 0.00025 -0.00009 1.80597 D1 -2.07795 -0.00001 -0.00078 -0.00030 -0.00108 -2.07903 D2 0.73174 -0.00002 -0.00100 -0.00106 -0.00206 0.72968 D3 2.93362 0.00004 -0.00059 -0.00009 -0.00068 2.93294 D4 2.24191 -0.00002 -0.00051 -0.00046 -0.00097 2.24093 D5 -1.23159 -0.00003 -0.00074 -0.00122 -0.00196 -1.23355 D6 0.97029 0.00003 -0.00033 -0.00025 -0.00057 0.96972 D7 -0.00202 -0.00004 -0.00108 -0.00032 -0.00139 -0.00342 D8 2.80766 -0.00005 -0.00130 -0.00108 -0.00238 2.80529 D9 -1.27364 0.00002 -0.00089 -0.00010 -0.00099 -1.27463 D10 -0.61713 0.00002 0.00086 0.00056 0.00142 -0.61571 D11 -2.61716 0.00001 0.00106 0.00041 0.00148 -2.61569 D12 1.53103 0.00001 0.00084 0.00043 0.00128 1.53230 D13 1.44972 0.00002 0.00030 0.00092 0.00122 1.45094 D14 -0.55032 0.00001 0.00050 0.00077 0.00128 -0.54904 D15 -2.68532 0.00001 0.00028 0.00079 0.00108 -2.68424 D16 -2.87110 0.00000 0.00028 0.00064 0.00091 -2.87019 D17 1.41205 -0.00001 0.00048 0.00049 0.00097 1.41302 D18 -0.72295 -0.00001 0.00026 0.00050 0.00077 -0.72218 D19 -0.56705 0.00000 -0.00039 -0.00096 -0.00135 -0.56840 D20 2.72060 0.00000 -0.00002 -0.00110 -0.00112 2.71948 D21 2.92157 -0.00001 -0.00011 -0.00027 -0.00038 2.92119 D22 -0.07397 0.00000 0.00026 -0.00041 -0.00014 -0.07411 D23 0.75041 0.00001 -0.00114 -0.00104 -0.00218 0.74823 D24 -2.24513 0.00001 -0.00077 -0.00117 -0.00194 -2.24707 D25 -2.91620 -0.00005 -0.00208 -0.00165 -0.00373 -2.91993 D26 0.07619 -0.00003 -0.00133 -0.00077 -0.00209 0.07410 D27 0.58042 -0.00005 -0.00339 -0.00284 -0.00623 0.57419 D28 -2.71037 -0.00003 -0.00263 -0.00196 -0.00459 -2.71496 D29 -0.00338 0.00000 0.00155 0.00267 0.00422 0.00084 D30 -2.24748 0.00001 0.00133 0.00274 0.00407 -2.24341 D31 2.07275 -0.00002 0.00172 0.00244 0.00416 2.07691 D32 -2.80509 0.00000 0.00030 0.00149 0.00179 -2.80330 D33 1.23399 0.00001 0.00008 0.00156 0.00164 1.23563 D34 -0.72896 -0.00002 0.00047 0.00126 0.00174 -0.72722 D35 -0.11810 0.00006 0.00100 0.00203 0.00303 -0.11507 D36 3.08087 0.00003 0.00094 0.00100 0.00194 3.08281 D37 2.87974 0.00005 0.00064 0.00216 0.00279 2.88254 D38 -0.20448 0.00002 0.00058 0.00113 0.00171 -0.20277 D39 0.10995 -0.00001 0.00175 -0.00003 0.00172 0.11167 D40 -3.08904 0.00002 0.00181 0.00100 0.00281 -3.08623 D41 -2.88467 -0.00004 0.00102 -0.00094 0.00009 -2.88458 D42 0.19953 -0.00001 0.00108 0.00010 0.00118 0.20071 D43 -1.53009 -0.00001 0.00004 -0.00141 -0.00137 -1.53147 D44 0.72440 -0.00001 0.00019 -0.00144 -0.00125 0.72315 D45 2.68568 0.00000 -0.00013 -0.00127 -0.00140 2.68428 D46 0.61786 0.00000 0.00007 -0.00142 -0.00135 0.61651 D47 2.87236 0.00000 0.00023 -0.00145 -0.00123 2.87113 D48 -1.44955 0.00001 -0.00010 -0.00128 -0.00138 -1.45093 D49 2.61807 -0.00001 -0.00031 -0.00133 -0.00164 2.61644 D50 -1.41062 -0.00001 -0.00015 -0.00136 -0.00151 -1.41213 D51 0.55066 0.00000 -0.00048 -0.00119 -0.00167 0.54900 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.007569 0.001800 NO RMS Displacement 0.001569 0.001200 NO Predicted change in Energy=-9.613028D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645352 -0.098516 0.493482 2 6 0 1.343242 1.354875 0.289864 3 6 0 -1.709879 -0.570297 0.242804 4 6 0 0.270812 2.095232 0.711584 5 6 0 -1.924107 0.710529 0.680123 6 6 0 -1.093765 1.820286 0.923923 7 1 0 2.606554 -0.143137 1.061122 8 1 0 -2.592960 -1.139622 -0.048399 9 1 0 -2.997735 0.981911 0.751326 10 1 0 1.882680 -0.613614 -0.459189 11 1 0 2.244119 1.908635 0.023773 12 1 0 0.485411 3.180147 0.799361 13 1 0 -1.639775 2.677306 1.329140 14 6 0 0.605715 -0.884910 1.297450 15 1 0 0.180348 -0.229501 2.090137 16 1 0 1.114750 -1.705343 1.839025 17 6 0 -0.534114 -1.472971 0.460212 18 1 0 -0.150652 -1.896916 -0.489819 19 1 0 -0.920295 -2.367107 1.007101 20 3 0 -0.302389 0.611984 -1.234198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498357 0.000000 3 C 3.397498 3.609716 0.000000 4 C 2.597972 1.369701 3.353795 0.000000 5 C 3.664754 3.353066 1.370277 2.595392 0.000000 6 C 3.371919 2.560789 2.560939 1.408102 1.407290 7 H 1.117192 2.105905 4.414035 3.253946 4.626100 8 H 4.397820 4.672325 1.090303 4.386689 2.097896 9 H 4.774103 4.381339 2.080028 3.453182 1.109683 10 H 1.108707 2.174172 3.660759 3.362540 4.188438 11 H 2.146580 1.090429 4.671957 2.098057 4.386384 12 H 3.491226 2.080163 4.381197 1.109413 3.452391 13 H 4.381274 3.424515 3.425196 2.090581 2.090521 14 C 1.531543 2.564335 2.563833 3.055593 3.053935 15 H 2.170876 2.665249 2.664909 2.704252 2.701949 16 H 2.161925 3.437592 3.437263 4.053113 4.051437 17 C 2.576879 3.398558 1.498169 3.666493 2.597714 18 H 2.725207 3.662482 2.174360 4.190257 3.363432 19 H 3.463070 4.414882 2.106209 4.628017 3.253675 20 Li 2.698774 2.362785 2.358040 2.512897 2.510837 6 7 8 9 10 6 C 0.000000 7 H 4.191207 0.000000 8 H 3.457463 5.409156 0.000000 9 H 2.087526 5.724488 2.303108 0.000000 10 H 4.086085 1.748339 4.525128 5.275367 0.000000 11 H 3.458257 2.327493 5.717903 5.372633 2.593383 12 H 2.087710 3.951201 5.371729 4.119084 4.234257 13 H 1.093989 5.104708 4.168347 2.247730 5.141592 14 C 3.216495 2.146959 3.479614 4.094890 2.188612 15 H 2.680493 2.636818 3.618410 3.655153 3.089424 16 H 4.259695 2.295888 4.198752 5.031596 2.657701 17 C 3.372503 3.463141 2.146777 3.490075 2.724828 18 H 4.087263 3.617091 2.594843 4.234852 2.404630 19 H 4.191810 4.169847 2.327790 3.949316 3.616824 20 Li 2.596874 3.781621 3.117845 3.368092 2.622453 11 12 13 14 15 11 H 0.000000 12 H 2.304633 0.000000 13 H 4.168869 2.247205 0.000000 14 C 3.480017 4.097225 4.211011 0.000000 15 H 3.619481 3.658534 3.513046 1.113037 0.000000 16 H 4.198983 5.034380 5.201442 1.107036 1.764731 17 C 4.398218 4.775559 4.382045 1.531664 2.171020 18 H 4.525586 5.276660 5.142918 2.188740 3.089662 19 H 5.409476 5.726360 5.105631 2.147072 2.636995 20 Li 3.122259 3.369192 3.553147 3.078082 3.462995 16 17 18 19 20 16 H 0.000000 17 C 2.161914 0.000000 18 H 2.657340 1.108753 0.000000 19 H 2.295961 1.117006 1.747627 0.000000 20 Li 4.101583 2.696620 2.621394 3.778917 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.283054 1.319732 0.084826 2 6 0 1.805456 -0.068873 0.294462 3 6 0 -1.804233 -0.082881 0.295364 4 6 0 1.303287 -1.268903 -0.134299 5 6 0 -1.292088 -1.278401 -0.136026 6 6 0 0.007124 -1.769097 -0.363473 7 1 0 2.077365 1.873490 -0.472434 8 1 0 -2.858546 -0.076528 0.573113 9 1 0 -2.051406 -2.083521 -0.217337 10 1 0 1.194708 1.881272 1.036719 11 1 0 2.859307 -0.052814 0.574059 12 1 0 2.067650 -2.069153 -0.212701 13 1 0 0.011504 -2.785074 -0.769163 14 6 0 -0.005830 1.425768 -0.735637 15 1 0 -0.002892 0.644844 -1.528732 16 1 0 -0.009670 2.391491 -1.276833 17 6 0 -1.293806 1.309880 0.085144 18 1 0 -1.209907 1.872927 1.036602 19 1 0 -2.092451 1.857380 -0.471733 20 3 0 -0.001147 -0.325889 1.795423 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2847083 2.1380486 1.3472995 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0596507889 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000030 0.000366 Ang= 0.04 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370950786051E-01 A.U. after 11 cycles NFock= 10 Conv=0.46D-08 -V/T= 1.0013 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 0.000095101 0.000156986 -0.000007368 2 6 -0.000078740 -0.000116671 -0.000095978 3 6 0.000057277 0.000159976 0.000055608 4 6 -0.000094912 -0.000171580 0.000041135 5 6 -0.000150555 -0.000168955 0.000011495 6 6 0.000148379 0.000137903 -0.000093908 7 1 -0.000037670 -0.000025961 -0.000039755 8 1 -0.000024862 -0.000030784 -0.000012012 9 1 0.000066260 0.000021404 0.000019953 10 1 0.000014144 -0.000017289 -0.000014716 11 1 -0.000003286 0.000049640 0.000042208 12 1 0.000020324 0.000012633 0.000011421 13 1 -0.000007087 -0.000025220 -0.000050544 14 6 -0.000013096 -0.000038913 0.000104988 15 1 -0.000006028 0.000000317 -0.000018134 16 1 -0.000001270 0.000018325 -0.000010463 17 6 -0.000023619 -0.000048781 -0.000046310 18 1 0.000020596 0.000018001 -0.000030305 19 1 -0.000021077 -0.000001266 0.000038498 20 3 0.000040121 0.000070237 0.000094188 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171580 RMS 0.000069908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119044 RMS 0.000035060 Search for a local minimum. Step number 17 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -1.37D-06 DEPred=-9.61D-07 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-02 DXNew= 1.5697D+00 4.7157D-02 Trust test= 1.43D+00 RLast= 1.57D-02 DXMaxT set to 9.33D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00171 0.00369 0.00667 0.01067 0.01530 Eigenvalues --- 0.01853 0.01965 0.02017 0.02208 0.02697 Eigenvalues --- 0.03162 0.03452 0.04512 0.04700 0.05060 Eigenvalues --- 0.05449 0.05953 0.07524 0.08693 0.09007 Eigenvalues --- 0.09723 0.10125 0.12619 0.13189 0.15102 Eigenvalues --- 0.15401 0.15539 0.15962 0.15974 0.17289 Eigenvalues --- 0.18990 0.20962 0.22024 0.22693 0.28236 Eigenvalues --- 0.29879 0.31254 0.32203 0.32345 0.32659 Eigenvalues --- 0.32731 0.32780 0.32892 0.33207 0.33703 Eigenvalues --- 0.33793 0.34196 0.34603 0.36292 0.41524 Eigenvalues --- 0.44238 0.57314 0.60215 0.69623 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-3.15833800D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54781 -0.34367 -0.30384 0.04110 0.05861 Iteration 1 RMS(Cart)= 0.00181874 RMS(Int)= 0.00000185 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000078 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83149 -0.00008 0.00006 -0.00038 -0.00031 2.83117 R2 2.11119 -0.00005 0.00005 -0.00013 -0.00008 2.11111 R3 2.09515 0.00002 -0.00006 0.00005 -0.00001 2.09514 R4 2.89420 0.00008 -0.00002 0.00017 0.00015 2.89435 R5 2.58836 -0.00008 -0.00007 -0.00003 -0.00009 2.58827 R6 2.06061 0.00001 0.00003 -0.00001 0.00003 2.06064 R7 4.46502 -0.00011 -0.00226 0.00135 -0.00091 4.46411 R8 2.58945 -0.00010 -0.00038 -0.00016 -0.00054 2.58891 R9 2.06037 0.00004 -0.00001 0.00008 0.00006 2.06044 R10 2.83113 0.00002 -0.00005 0.00002 -0.00003 2.83110 R11 2.66093 -0.00012 -0.00018 -0.00001 -0.00019 2.66074 R12 2.09649 0.00002 -0.00035 0.00016 -0.00019 2.09630 R13 2.65939 0.00005 0.00051 -0.00017 0.00033 2.65973 R14 2.09700 -0.00006 0.00018 -0.00016 0.00002 2.09701 R15 2.06734 -0.00003 -0.00009 -0.00003 -0.00012 2.06722 R16 2.10333 -0.00001 0.00003 0.00000 0.00003 2.10337 R17 2.09200 -0.00002 0.00001 -0.00003 -0.00002 2.09197 R18 2.89443 0.00003 -0.00012 0.00019 0.00006 2.89449 R19 2.09524 0.00003 0.00024 -0.00001 0.00023 2.09547 R20 2.11083 0.00003 0.00008 0.00001 0.00010 2.11093 A1 1.85591 0.00003 0.00016 0.00004 0.00020 1.85611 A2 1.95740 0.00002 0.00032 0.00009 0.00042 1.95782 A3 2.01809 -0.00004 -0.00028 -0.00022 -0.00050 2.01759 A4 1.80684 -0.00002 -0.00025 -0.00015 -0.00040 1.80644 A5 1.87214 0.00000 -0.00006 0.00015 0.00008 1.87223 A6 1.93672 0.00002 0.00009 0.00010 0.00019 1.93691 A7 2.26572 0.00002 -0.00002 0.00036 0.00035 2.26607 A8 1.93819 0.00003 0.00018 -0.00001 0.00017 1.93835 A9 1.49383 0.00009 -0.00040 -0.00039 -0.00078 1.49304 A10 2.03476 -0.00005 -0.00035 -0.00015 -0.00050 2.03426 A11 1.39309 -0.00010 0.00025 -0.00117 -0.00092 1.39217 A12 2.18668 0.00002 0.00079 0.00141 0.00220 2.18888 A13 2.03387 0.00000 0.00015 -0.00004 0.00011 2.03398 A14 2.26473 0.00003 0.00033 0.00038 0.00071 2.26545 A15 1.93883 -0.00003 -0.00009 -0.00011 -0.00021 1.93862 A16 2.34570 0.00006 0.00000 0.00033 0.00033 2.34604 A17 1.98395 -0.00005 -0.00006 -0.00022 -0.00028 1.98367 A18 1.94601 -0.00001 0.00002 -0.00016 -0.00014 1.94587 A19 2.34640 -0.00006 0.00024 0.00002 0.00026 2.34665 A20 1.98267 0.00007 0.00004 0.00015 0.00019 1.98286 A21 1.94646 -0.00001 -0.00020 -0.00020 -0.00040 1.94606 A22 2.34570 0.00002 0.00022 0.00039 0.00062 2.34631 A23 1.96770 0.00001 -0.00006 -0.00006 -0.00012 1.96758 A24 1.96866 -0.00003 -0.00015 -0.00029 -0.00044 1.96822 A25 1.90808 0.00000 0.00012 -0.00005 0.00007 1.90815 A26 1.90203 0.00000 0.00010 0.00002 0.00012 1.90215 A27 1.99913 0.00000 0.00005 -0.00016 -0.00011 1.99902 A28 1.83767 0.00000 -0.00010 0.00002 -0.00008 1.83759 A29 1.90813 -0.00001 -0.00017 0.00005 -0.00012 1.90801 A30 1.90187 0.00001 -0.00001 0.00012 0.00011 1.90198 A31 2.01753 -0.00001 0.00024 -0.00005 0.00018 2.01772 A32 1.95785 0.00000 -0.00010 -0.00008 -0.00017 1.95767 A33 1.85670 0.00000 -0.00007 -0.00001 -0.00008 1.85662 A34 1.93671 -0.00001 -0.00004 0.00001 -0.00003 1.93667 A35 1.87233 0.00000 -0.00015 0.00006 -0.00009 1.87224 A36 1.80597 0.00002 0.00010 0.00009 0.00020 1.80617 D1 -2.07903 -0.00002 -0.00056 -0.00278 -0.00335 -2.08237 D2 0.72968 -0.00003 -0.00128 -0.00210 -0.00338 0.72629 D3 2.93294 0.00004 -0.00055 -0.00074 -0.00129 2.93166 D4 2.24093 -0.00002 -0.00052 -0.00267 -0.00319 2.23775 D5 -1.23355 -0.00003 -0.00123 -0.00199 -0.00322 -1.23677 D6 0.96972 0.00004 -0.00050 -0.00062 -0.00113 0.96859 D7 -0.00342 -0.00003 -0.00070 -0.00270 -0.00340 -0.00682 D8 2.80529 -0.00003 -0.00141 -0.00203 -0.00343 2.80185 D9 -1.27463 0.00003 -0.00068 -0.00066 -0.00134 -1.27597 D10 -0.61571 0.00000 0.00070 0.00122 0.00192 -0.61379 D11 -2.61569 0.00000 0.00070 0.00121 0.00191 -2.61378 D12 1.53230 -0.00001 0.00060 0.00114 0.00174 1.53404 D13 1.45094 0.00001 0.00069 0.00123 0.00192 1.45286 D14 -0.54904 0.00001 0.00069 0.00122 0.00191 -0.54713 D15 -2.68424 0.00000 0.00059 0.00115 0.00175 -2.68249 D16 -2.87019 0.00000 0.00040 0.00119 0.00159 -2.86860 D17 1.41302 0.00000 0.00040 0.00118 0.00158 1.41460 D18 -0.72218 -0.00001 0.00031 0.00111 0.00141 -0.72077 D19 -0.56840 -0.00002 -0.00111 0.00128 0.00017 -0.56824 D20 2.71948 0.00000 -0.00069 0.00175 0.00106 2.72054 D21 2.92119 -0.00002 -0.00045 0.00054 0.00009 2.92128 D22 -0.07411 -0.00001 -0.00003 0.00101 0.00098 -0.07313 D23 0.74823 0.00001 -0.00142 -0.00046 -0.00188 0.74635 D24 -2.24707 0.00002 -0.00100 0.00001 -0.00099 -2.24806 D25 -2.91993 0.00000 -0.00199 0.00009 -0.00189 -2.92182 D26 0.07410 -0.00001 -0.00122 -0.00024 -0.00145 0.07265 D27 0.57419 -0.00001 -0.00343 -0.00073 -0.00416 0.57004 D28 -2.71496 -0.00001 -0.00266 -0.00106 -0.00372 -2.71868 D29 0.00084 0.00000 0.00204 0.00158 0.00362 0.00446 D30 -2.24341 0.00001 0.00198 0.00168 0.00367 -2.23975 D31 2.07691 -0.00001 0.00194 0.00162 0.00356 2.08048 D32 -2.80330 -0.00001 0.00063 0.00079 0.00141 -2.80189 D33 1.23563 0.00001 0.00056 0.00089 0.00146 1.23709 D34 -0.72722 -0.00002 0.00053 0.00082 0.00135 -0.72587 D35 -0.11507 0.00004 0.00190 0.00230 0.00421 -0.11086 D36 3.08281 0.00003 0.00145 0.00141 0.00287 3.08568 D37 2.88254 0.00003 0.00148 0.00183 0.00332 2.88586 D38 -0.20277 0.00002 0.00103 0.00095 0.00198 -0.20079 D39 0.11167 -0.00003 0.00105 -0.00233 -0.00127 0.11040 D40 -3.08623 -0.00001 0.00150 -0.00143 0.00007 -3.08615 D41 -2.88458 -0.00003 0.00028 -0.00202 -0.00174 -2.88632 D42 0.20071 -0.00001 0.00073 -0.00113 -0.00040 0.20031 D43 -1.53147 0.00000 -0.00048 -0.00056 -0.00104 -1.53251 D44 0.72315 -0.00001 -0.00045 -0.00071 -0.00116 0.72199 D45 2.68428 0.00001 -0.00043 -0.00056 -0.00099 2.68329 D46 0.61651 0.00000 -0.00042 -0.00070 -0.00112 0.61540 D47 2.87113 -0.00001 -0.00039 -0.00084 -0.00123 2.86990 D48 -1.45093 0.00001 -0.00037 -0.00070 -0.00106 -1.45199 D49 2.61644 0.00000 -0.00063 -0.00058 -0.00121 2.61522 D50 -1.41213 -0.00001 -0.00060 -0.00073 -0.00133 -1.41346 D51 0.54900 0.00001 -0.00058 -0.00058 -0.00116 0.54783 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.007895 0.001800 NO RMS Displacement 0.001819 0.001200 NO Predicted change in Energy=-7.119513D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645394 -0.098673 0.492481 2 6 0 1.343763 1.354972 0.291197 3 6 0 -1.710691 -0.571053 0.244693 4 6 0 0.270886 2.094942 0.712300 5 6 0 -1.924629 0.710461 0.679232 6 6 0 -1.094104 1.820535 0.921985 7 1 0 2.607398 -0.144736 1.058564 8 1 0 -2.593898 -1.141154 -0.044730 9 1 0 -2.998145 0.982644 0.749193 10 1 0 1.881209 -0.613041 -0.460951 11 1 0 2.245051 1.909355 0.027749 12 1 0 0.485689 3.179615 0.801266 13 1 0 -1.640683 2.678169 1.324962 14 6 0 0.606146 -0.884942 1.297226 15 1 0 0.181077 -0.229381 2.089973 16 1 0 1.115369 -1.705228 1.838821 17 6 0 -0.534150 -1.473052 0.460594 18 1 0 -0.151256 -1.896094 -0.490210 19 1 0 -0.919362 -2.367749 1.007357 20 3 0 -0.301753 0.613379 -1.232876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498192 0.000000 3 C 3.398213 3.611292 0.000000 4 C 2.597987 1.369652 3.354525 0.000000 5 C 3.665329 3.353856 1.369990 2.595798 0.000000 6 C 3.372341 2.560828 2.560976 1.408001 1.407467 7 H 1.117150 2.105884 4.414751 3.255048 4.627582 8 H 4.398518 4.674256 1.090337 4.387756 2.097742 9 H 4.774683 4.381843 2.079912 3.453278 1.109691 10 H 1.108699 2.174316 3.660798 3.361967 4.187609 11 H 2.146564 1.090443 4.674119 2.097708 4.387255 12 H 3.491051 2.079852 4.381937 1.109312 3.452716 13 H 4.382029 3.424389 3.424811 2.090361 2.090327 14 C 1.531624 2.563862 2.563998 3.055199 3.054840 15 H 2.171011 2.664134 2.664693 2.703428 2.703237 16 H 2.162078 3.436878 3.437181 4.052591 4.052380 17 C 2.576887 3.398967 1.498154 3.666336 2.597877 18 H 2.724767 3.662665 2.174317 4.189583 3.362525 19 H 3.462914 4.415118 2.106175 4.628105 3.254781 20 Li 2.697268 2.362305 2.360338 2.511305 2.509842 6 7 8 9 10 6 C 0.000000 7 H 4.193097 0.000000 8 H 3.457676 5.409583 0.000000 9 H 2.087412 5.726151 2.303096 0.000000 10 H 4.085008 1.748023 4.525342 5.274348 0.000000 11 H 3.457963 2.326620 5.720689 5.373116 2.594935 12 H 2.087443 3.952108 5.372952 4.119040 4.233781 13 H 1.093927 5.107441 4.167962 2.247002 5.140552 14 C 3.217338 2.147062 3.479478 4.096234 2.188813 15 H 2.681873 2.637802 3.617841 3.657069 3.089475 16 H 4.260677 2.295667 4.198166 5.033184 2.658634 17 C 3.372558 3.462847 2.146642 3.490703 2.724485 18 H 4.086146 3.616093 2.595166 4.234150 2.403747 19 H 4.192797 4.169225 2.327121 3.951344 3.616368 20 Li 2.593930 3.780026 3.121539 3.366821 2.620171 11 12 13 14 15 11 H 0.000000 12 H 2.303746 0.000000 13 H 4.168066 2.246590 0.000000 14 C 3.479321 4.096476 4.212455 0.000000 15 H 3.617589 3.657159 3.515381 1.113055 0.000000 16 H 4.197782 5.033360 5.203273 1.107024 1.764682 17 C 4.399090 4.775295 4.382259 1.531698 2.170977 18 H 4.526810 5.276025 5.141705 2.188838 3.089615 19 H 5.409875 5.726246 5.107100 2.147071 2.637355 20 Li 3.123290 3.367992 3.549455 3.077444 3.461892 16 17 18 19 20 16 H 0.000000 17 C 2.162018 0.000000 18 H 2.658035 1.108873 0.000000 19 H 2.295733 1.117058 1.747898 0.000000 20 Li 4.101158 2.697229 2.621385 3.779842 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.285665 1.317296 0.086159 2 6 0 1.805887 -0.072356 0.293079 3 6 0 -1.805398 -0.079181 0.293608 4 6 0 1.300717 -1.271187 -0.135354 5 6 0 -1.295076 -1.276033 -0.135333 6 6 0 0.003455 -1.769424 -0.361930 7 1 0 2.080930 1.871262 -0.469447 8 1 0 -2.860180 -0.070215 0.569633 9 1 0 -2.055491 -2.080239 -0.215560 10 1 0 1.197592 1.877336 1.038950 11 1 0 2.860498 -0.058768 0.569985 12 1 0 2.063542 -2.072620 -0.215193 13 1 0 0.005612 -2.786127 -0.765646 14 6 0 -0.002648 1.426208 -0.734975 15 1 0 -0.000973 0.645517 -1.528328 16 1 0 -0.004361 2.392053 -1.275939 17 6 0 -1.291217 1.312461 0.085239 18 1 0 -1.206152 1.874027 1.037608 19 1 0 -2.088286 1.862683 -0.471318 20 3 0 -0.000346 -0.327203 1.794098 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2851714 2.1380314 1.3468058 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0566439705 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000099 -0.000027 0.000999 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370941452914E-01 A.U. after 11 cycles NFock= 10 Conv=0.51D-08 -V/T= 1.0013 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 0.000091267 0.000062795 0.000059479 2 6 0.000038475 -0.000072803 -0.000117909 3 6 0.000086366 0.000082098 0.000015911 4 6 -0.000191864 -0.000114922 0.000050592 5 6 -0.000166653 -0.000112163 0.000053455 6 6 0.000150471 0.000136596 -0.000093143 7 1 -0.000025984 -0.000026134 -0.000016687 8 1 -0.000029054 -0.000020958 -0.000026202 9 1 0.000058217 -0.000004454 0.000030549 10 1 0.000002895 -0.000020008 -0.000024703 11 1 0.000012371 0.000026193 0.000018097 12 1 0.000034694 0.000082639 0.000037687 13 1 -0.000023126 0.000007411 -0.000021239 14 6 -0.000033902 -0.000034626 0.000077385 15 1 0.000004021 0.000001494 -0.000022551 16 1 -0.000002332 0.000018026 -0.000022168 17 6 -0.000001104 -0.000079031 -0.000055975 18 1 -0.000004846 0.000025490 0.000026142 19 1 -0.000003785 0.000011445 0.000010642 20 3 0.000003873 0.000030913 0.000020639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000191864 RMS 0.000063169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095113 RMS 0.000025509 Search for a local minimum. Step number 18 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -9.33D-07 DEPred=-7.12D-07 R= 1.31D+00 Trust test= 1.31D+00 RLast= 1.60D-02 DXMaxT set to 9.33D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00174 0.00320 0.00685 0.01080 0.01549 Eigenvalues --- 0.01756 0.01867 0.01992 0.02229 0.02658 Eigenvalues --- 0.03199 0.03535 0.04479 0.04698 0.04995 Eigenvalues --- 0.05448 0.05870 0.07528 0.08713 0.08887 Eigenvalues --- 0.09750 0.10134 0.12525 0.12851 0.14047 Eigenvalues --- 0.15417 0.15434 0.15945 0.15977 0.16589 Eigenvalues --- 0.18978 0.20375 0.21909 0.22786 0.28005 Eigenvalues --- 0.29239 0.31275 0.32056 0.32445 0.32684 Eigenvalues --- 0.32706 0.32816 0.32903 0.33190 0.33562 Eigenvalues --- 0.33757 0.34222 0.35306 0.36436 0.40730 Eigenvalues --- 0.44545 0.57393 0.64914 0.71509 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-1.57406135D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38222 -0.18870 -0.45908 0.20055 0.06502 Iteration 1 RMS(Cart)= 0.00097782 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000083 RMS(Int)= 0.00000054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83117 0.00002 -0.00025 0.00013 -0.00012 2.83106 R2 2.11111 -0.00003 -0.00013 -0.00002 -0.00015 2.11096 R3 2.09514 0.00003 0.00003 0.00005 0.00008 2.09522 R4 2.89435 0.00005 0.00011 0.00002 0.00013 2.89448 R5 2.58827 0.00009 0.00018 -0.00001 0.00017 2.58844 R6 2.06064 0.00002 0.00007 0.00001 0.00008 2.06072 R7 4.46411 -0.00003 -0.00162 0.00118 -0.00044 4.46367 R8 2.58891 -0.00001 -0.00026 -0.00005 -0.00031 2.58860 R9 2.06044 0.00004 0.00008 0.00006 0.00015 2.06058 R10 2.83110 0.00002 0.00001 -0.00006 -0.00005 2.83106 R11 2.66074 -0.00009 -0.00023 -0.00004 -0.00027 2.66047 R12 2.09630 0.00009 -0.00005 0.00018 0.00013 2.09643 R13 2.65973 0.00010 0.00031 0.00021 0.00052 2.66025 R14 2.09701 -0.00006 -0.00009 -0.00006 -0.00015 2.09686 R15 2.06722 0.00001 -0.00011 0.00008 -0.00003 2.06719 R16 2.10337 -0.00002 -0.00003 -0.00004 -0.00008 2.10329 R17 2.09197 -0.00003 -0.00005 -0.00005 -0.00010 2.09187 R18 2.89449 0.00001 0.00000 -0.00003 -0.00003 2.89446 R19 2.09547 -0.00003 0.00013 -0.00011 0.00001 2.09548 R20 2.11093 0.00000 0.00007 -0.00006 0.00001 2.11094 A1 1.85611 0.00002 0.00029 0.00019 0.00048 1.85659 A2 1.95782 0.00000 0.00018 -0.00003 0.00015 1.95796 A3 2.01759 -0.00001 -0.00029 -0.00002 -0.00031 2.01728 A4 1.80644 0.00000 -0.00015 -0.00001 -0.00016 1.80628 A5 1.87223 -0.00001 -0.00003 0.00001 -0.00002 1.87221 A6 1.93691 0.00000 0.00002 -0.00012 -0.00010 1.93681 A7 2.26607 -0.00001 -0.00002 0.00008 0.00005 2.26613 A8 1.93835 0.00002 0.00021 0.00000 0.00020 1.93856 A9 1.49304 0.00005 0.00035 -0.00016 0.00019 1.49323 A10 2.03426 -0.00001 -0.00035 -0.00005 -0.00040 2.03386 A11 1.39217 -0.00005 -0.00013 -0.00055 -0.00068 1.39148 A12 2.18888 0.00000 0.00032 0.00084 0.00116 2.19004 A13 2.03398 -0.00002 0.00006 -0.00006 0.00000 2.03399 A14 2.26545 0.00004 0.00025 0.00022 0.00048 2.26593 A15 1.93862 -0.00003 -0.00017 -0.00006 -0.00022 1.93840 A16 2.34604 0.00003 0.00016 0.00020 0.00035 2.34639 A17 1.98367 -0.00003 -0.00016 -0.00015 -0.00031 1.98336 A18 1.94587 0.00000 -0.00005 0.00000 -0.00006 1.94581 A19 2.34665 -0.00004 -0.00013 -0.00002 -0.00014 2.34651 A20 1.98286 0.00004 0.00033 -0.00002 0.00031 1.98318 A21 1.94606 0.00000 -0.00017 0.00002 -0.00015 1.94591 A22 2.34631 0.00000 0.00007 0.00023 0.00029 2.34660 A23 1.96758 0.00002 0.00010 -0.00005 0.00005 1.96763 A24 1.96822 -0.00002 -0.00015 -0.00014 -0.00029 1.96793 A25 1.90815 0.00000 0.00003 -0.00005 -0.00003 1.90812 A26 1.90215 -0.00001 0.00001 -0.00002 -0.00001 1.90215 A27 1.99902 0.00000 -0.00008 -0.00004 -0.00012 1.99890 A28 1.83759 0.00001 0.00009 0.00007 0.00016 1.83776 A29 1.90801 0.00000 -0.00011 0.00003 -0.00008 1.90793 A30 1.90198 0.00001 0.00007 0.00002 0.00009 1.90208 A31 2.01772 -0.00001 0.00013 -0.00019 -0.00006 2.01766 A32 1.95767 0.00001 -0.00009 0.00010 0.00001 1.95768 A33 1.85662 0.00000 -0.00012 0.00002 -0.00011 1.85651 A34 1.93667 0.00000 -0.00010 0.00009 -0.00001 1.93667 A35 1.87224 0.00000 -0.00015 0.00002 -0.00013 1.87211 A36 1.80617 0.00001 0.00035 -0.00003 0.00032 1.80649 D1 -2.08237 0.00000 -0.00022 -0.00090 -0.00111 -2.08348 D2 0.72629 -0.00001 -0.00089 -0.00082 -0.00172 0.72458 D3 2.93166 0.00002 -0.00036 0.00002 -0.00034 2.93132 D4 2.23775 -0.00001 -0.00029 -0.00097 -0.00126 2.23649 D5 -1.23677 -0.00002 -0.00096 -0.00090 -0.00186 -1.23864 D6 0.96859 0.00001 -0.00043 -0.00006 -0.00049 0.96810 D7 -0.00682 0.00000 -0.00022 -0.00076 -0.00098 -0.00779 D8 2.80185 -0.00001 -0.00089 -0.00069 -0.00158 2.80027 D9 -1.27597 0.00001 -0.00036 0.00015 -0.00020 -1.27618 D10 -0.61379 -0.00001 0.00046 0.00029 0.00075 -0.61304 D11 -2.61378 -0.00001 0.00033 0.00024 0.00057 -2.61321 D12 1.53404 -0.00001 0.00028 0.00025 0.00054 1.53458 D13 1.45286 0.00001 0.00063 0.00052 0.00115 1.45401 D14 -0.54713 0.00001 0.00051 0.00047 0.00097 -0.54615 D15 -2.68249 0.00001 0.00046 0.00048 0.00094 -2.68155 D16 -2.86860 0.00000 0.00045 0.00045 0.00090 -2.86770 D17 1.41460 0.00000 0.00032 0.00040 0.00072 1.41532 D18 -0.72077 0.00000 0.00027 0.00042 0.00069 -0.72007 D19 -0.56824 -0.00001 -0.00115 0.00049 -0.00067 -0.56891 D20 2.72054 -0.00002 -0.00060 0.00008 -0.00052 2.72002 D21 2.92128 0.00000 -0.00054 0.00040 -0.00014 2.92115 D22 -0.07313 -0.00001 0.00002 -0.00001 0.00001 -0.07312 D23 0.74635 0.00002 -0.00079 -0.00027 -0.00106 0.74529 D24 -2.24806 0.00001 -0.00024 -0.00068 -0.00092 -2.24897 D25 -2.92182 0.00002 -0.00054 0.00018 -0.00035 -2.92218 D26 0.07265 0.00001 -0.00022 0.00000 -0.00022 0.07242 D27 0.57004 0.00002 -0.00107 -0.00021 -0.00128 0.56876 D28 -2.71868 0.00001 -0.00075 -0.00040 -0.00115 -2.71983 D29 0.00446 0.00000 0.00063 0.00149 0.00212 0.00658 D30 -2.23975 0.00000 0.00073 0.00144 0.00217 -2.23758 D31 2.08048 -0.00001 0.00043 0.00141 0.00184 2.08232 D32 -2.80189 0.00000 0.00009 0.00111 0.00121 -2.80068 D33 1.23709 0.00000 0.00020 0.00106 0.00126 1.23835 D34 -0.72587 -0.00001 -0.00011 0.00104 0.00093 -0.72494 D35 -0.11086 0.00003 0.00176 0.00145 0.00322 -0.10764 D36 3.08568 0.00001 0.00128 0.00048 0.00177 3.08744 D37 2.88586 0.00004 0.00121 0.00185 0.00306 2.88892 D38 -0.20079 0.00002 0.00073 0.00088 0.00161 -0.19918 D39 0.11040 -0.00003 -0.00026 -0.00192 -0.00218 0.10821 D40 -3.08615 -0.00001 0.00022 -0.00095 -0.00073 -3.08688 D41 -2.88632 -0.00003 -0.00060 -0.00174 -0.00234 -2.88867 D42 0.20031 -0.00001 -0.00012 -0.00077 -0.00089 0.19943 D43 -1.53251 -0.00001 -0.00022 -0.00092 -0.00114 -1.53365 D44 0.72199 -0.00001 -0.00032 -0.00087 -0.00119 0.72081 D45 2.68329 0.00000 -0.00004 -0.00084 -0.00088 2.68241 D46 0.61540 -0.00001 -0.00032 -0.00100 -0.00132 0.61408 D47 2.86990 -0.00001 -0.00042 -0.00094 -0.00136 2.86853 D48 -1.45199 0.00000 -0.00014 -0.00092 -0.00106 -1.45305 D49 2.61522 0.00000 -0.00024 -0.00088 -0.00112 2.61410 D50 -1.41346 0.00000 -0.00034 -0.00083 -0.00116 -1.41463 D51 0.54783 0.00001 -0.00005 -0.00080 -0.00086 0.54698 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.005083 0.001800 NO RMS Displacement 0.000978 0.001200 YES Predicted change in Energy=-3.235511D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645592 -0.098844 0.492228 2 6 0 1.344051 1.354840 0.291556 3 6 0 -1.711061 -0.571416 0.245719 4 6 0 0.270861 2.094661 0.712411 5 6 0 -1.925063 0.710305 0.679104 6 6 0 -1.094330 1.820844 0.920610 7 1 0 2.607772 -0.145734 1.057789 8 1 0 -2.594345 -1.142084 -0.042638 9 1 0 -2.998441 0.982629 0.749348 10 1 0 1.880768 -0.613136 -0.461452 11 1 0 2.245507 1.909703 0.029517 12 1 0 0.486113 3.179227 0.802472 13 1 0 -1.641189 2.678896 1.322272 14 6 0 0.606237 -0.884919 1.297157 15 1 0 0.181106 -0.229120 2.089616 16 1 0 1.115381 -1.705090 1.838889 17 6 0 -0.534030 -1.473005 0.460498 18 1 0 -0.151243 -1.895107 -0.490774 19 1 0 -0.918669 -2.368123 1.006982 20 3 0 -0.301706 0.614442 -1.232479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498130 0.000000 3 C 3.398706 3.611962 0.000000 4 C 2.598044 1.369742 3.354666 0.000000 5 C 3.665954 3.354509 1.369828 2.596081 0.000000 6 C 3.372815 2.560971 2.561004 1.407860 1.407743 7 H 1.117071 2.106140 4.415085 3.255734 4.628477 8 H 4.399034 4.675177 1.090414 4.388169 2.097664 9 H 4.775220 4.382391 2.079914 3.453450 1.109610 10 H 1.108742 2.174399 3.661020 3.361833 4.187686 11 H 2.146686 1.090486 4.675160 2.097566 4.387958 12 H 3.490901 2.079779 4.382336 1.109381 3.453197 13 H 4.382663 3.424494 3.424672 2.090262 2.090359 14 C 1.531693 2.563616 2.563918 3.054882 3.055194 15 H 2.171022 2.663530 2.664098 2.702722 2.703334 16 H 2.162092 3.436525 3.436885 4.052194 4.052596 17 C 2.576834 3.398887 1.498130 3.665999 2.598000 18 H 2.724238 3.661980 2.174307 4.188565 3.362027 19 H 3.462663 4.414996 2.106078 4.627980 3.255311 20 Li 2.697288 2.362073 2.361696 2.510276 2.509707 6 7 8 9 10 6 C 0.000000 7 H 4.194258 0.000000 8 H 3.457866 5.409776 0.000000 9 H 2.087480 5.726950 2.303245 0.000000 10 H 4.084796 1.747882 4.525686 5.274389 0.000000 11 H 3.457811 2.326671 5.722131 5.373696 2.595920 12 H 2.087334 3.952466 5.373748 4.119464 4.233743 13 H 1.093911 5.109026 4.167899 2.246708 5.140362 14 C 3.217898 2.147052 3.479211 4.096527 2.188835 15 H 2.682473 2.638243 3.617063 3.657071 3.089380 16 H 4.261252 2.295417 4.197522 5.033335 2.658900 17 C 3.372696 3.462560 2.146522 3.490973 2.724081 18 H 4.085304 3.615317 2.595499 4.233887 2.402786 19 H 4.193538 4.168619 2.326535 3.952134 3.615678 20 Li 2.592190 3.779981 3.123667 3.366835 2.620043 11 12 13 14 15 11 H 0.000000 12 H 2.303176 0.000000 13 H 4.167647 2.246316 0.000000 14 C 3.479085 4.095904 4.213352 0.000000 15 H 3.616673 3.656036 3.516551 1.113014 0.000000 16 H 4.197349 5.032563 5.204316 1.106969 1.764716 17 C 4.399350 4.775029 4.382549 1.531682 2.170874 18 H 4.526776 5.275185 5.140874 2.188825 3.089399 19 H 5.409921 5.726110 5.108214 2.146960 2.637601 20 Li 3.123882 3.367463 3.547244 3.077581 3.461361 16 17 18 19 20 16 H 0.000000 17 C 2.162031 0.000000 18 H 2.658529 1.108880 0.000000 19 H 2.295440 1.117063 1.748131 0.000000 20 Li 4.101422 2.697699 2.621183 3.780413 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.288483 1.314884 0.086488 2 6 0 1.805977 -0.075851 0.292516 3 6 0 -1.805985 -0.075420 0.292716 4 6 0 1.297959 -1.273613 -0.135826 5 6 0 -1.298122 -1.273455 -0.135320 6 6 0 -0.000219 -1.769755 -0.360873 7 1 0 2.084531 1.868104 -0.468583 8 1 0 -2.861075 -0.063896 0.567773 9 1 0 -2.059997 -2.076131 -0.215890 10 1 0 1.201149 1.874540 1.039623 11 1 0 2.861056 -0.064789 0.567917 12 1 0 2.059466 -2.076265 -0.216963 13 1 0 -0.000217 -2.786897 -0.763445 14 6 0 0.000333 1.426357 -0.734687 15 1 0 0.000401 0.645561 -1.527882 16 1 0 0.000547 2.392155 -1.275626 17 6 0 -1.288351 1.315111 0.085659 18 1 0 -1.201638 1.875490 1.038587 19 1 0 -2.084087 1.867723 -0.470447 20 3 0 -0.000198 -0.328381 1.793632 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2852676 2.1380242 1.3465452 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0545362467 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000058 -0.000035 0.001028 Ang= -0.12 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370936638271E-01 A.U. after 11 cycles NFock= 10 Conv=0.33D-08 -V/T= 1.0013 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 0.000041284 0.000009579 0.000031875 2 6 0.000048275 -0.000019432 -0.000075990 3 6 0.000036263 0.000027010 -0.000003315 4 6 -0.000120263 -0.000055684 0.000047600 5 6 -0.000039559 0.000016159 0.000066065 6 6 0.000044042 0.000013123 -0.000070600 7 1 -0.000006580 0.000004366 -0.000003282 8 1 -0.000019239 -0.000002056 -0.000023702 9 1 0.000032635 -0.000007966 0.000015266 10 1 -0.000000317 -0.000003451 -0.000018187 11 1 0.000003471 -0.000011284 0.000008861 12 1 0.000022924 0.000069110 0.000020125 13 1 -0.000024245 0.000012013 -0.000013661 14 6 -0.000012680 -0.000006586 0.000042039 15 1 0.000008105 0.000005491 0.000004996 16 1 0.000001840 0.000003526 -0.000007514 17 6 0.000001920 -0.000070354 -0.000050034 18 1 -0.000017431 0.000011582 0.000038025 19 1 0.000001391 -0.000002798 -0.000012330 20 3 -0.000001835 0.000007653 0.000003762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120263 RMS 0.000033607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080680 RMS 0.000016380 Search for a local minimum. Step number 19 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -4.81D-07 DEPred=-3.24D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 9.71D-03 DXMaxT set to 9.33D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00155 0.00341 0.00703 0.01014 0.01312 Eigenvalues --- 0.01581 0.01871 0.01992 0.02226 0.02594 Eigenvalues --- 0.03131 0.03484 0.04494 0.04719 0.05057 Eigenvalues --- 0.05440 0.05887 0.07550 0.08665 0.09105 Eigenvalues --- 0.09824 0.10163 0.12654 0.12894 0.14590 Eigenvalues --- 0.15416 0.15624 0.15974 0.16117 0.16573 Eigenvalues --- 0.18998 0.19904 0.21876 0.22830 0.28089 Eigenvalues --- 0.29182 0.31287 0.32072 0.32572 0.32699 Eigenvalues --- 0.32792 0.32830 0.32955 0.33141 0.33414 Eigenvalues --- 0.33756 0.34257 0.35487 0.37646 0.40169 Eigenvalues --- 0.44385 0.57120 0.63299 0.75287 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.84159381D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.56439 -0.49319 -0.35835 0.31130 -0.02414 Iteration 1 RMS(Cart)= 0.00059511 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83106 0.00002 -0.00009 0.00003 -0.00006 2.83099 R2 2.11096 -0.00001 -0.00010 0.00001 -0.00009 2.11087 R3 2.09522 0.00002 0.00007 0.00000 0.00007 2.09529 R4 2.89448 0.00003 0.00011 0.00001 0.00013 2.89461 R5 2.58844 0.00008 -0.00003 0.00013 0.00011 2.58854 R6 2.06072 -0.00001 0.00004 -0.00003 0.00001 2.06073 R7 4.46367 0.00000 0.00030 -0.00013 0.00017 4.46384 R8 2.58860 0.00002 -0.00006 0.00000 -0.00006 2.58854 R9 2.06058 0.00002 0.00009 0.00002 0.00011 2.06069 R10 2.83106 0.00003 -0.00001 0.00006 0.00005 2.83111 R11 2.66047 -0.00004 -0.00009 -0.00006 -0.00015 2.66032 R12 2.09643 0.00007 0.00017 0.00005 0.00023 2.09665 R13 2.66025 -0.00001 0.00012 -0.00002 0.00011 2.66036 R14 2.09686 -0.00003 -0.00015 0.00002 -0.00014 2.09672 R15 2.06719 0.00002 -0.00001 0.00004 0.00003 2.06723 R16 2.10329 0.00000 -0.00005 0.00002 -0.00003 2.10327 R17 2.09187 -0.00001 -0.00007 0.00001 -0.00005 2.09182 R18 2.89446 0.00003 0.00005 0.00005 0.00010 2.89456 R19 2.09548 -0.00004 -0.00006 -0.00006 -0.00011 2.09537 R20 2.11094 0.00000 -0.00001 0.00000 -0.00001 2.11093 A1 1.85659 0.00000 0.00025 -0.00013 0.00012 1.85671 A2 1.95796 -0.00001 0.00000 -0.00006 -0.00006 1.95791 A3 2.01728 0.00001 -0.00011 0.00010 -0.00002 2.01726 A4 1.80628 0.00000 -0.00004 0.00003 -0.00001 1.80627 A5 1.87221 0.00000 0.00004 -0.00001 0.00003 1.87224 A6 1.93681 0.00000 -0.00010 0.00005 -0.00006 1.93676 A7 2.26613 0.00000 0.00011 -0.00001 0.00010 2.26623 A8 1.93856 -0.00001 0.00009 -0.00013 -0.00005 1.93851 A9 1.49323 0.00002 0.00021 -0.00005 0.00016 1.49339 A10 2.03386 0.00001 -0.00020 0.00008 -0.00012 2.03374 A11 1.39148 -0.00001 -0.00051 0.00004 -0.00047 1.39101 A12 2.19004 0.00000 0.00042 0.00024 0.00066 2.19070 A13 2.03399 -0.00002 -0.00004 -0.00006 -0.00009 2.03389 A14 2.26593 0.00003 0.00016 0.00011 0.00028 2.26620 A15 1.93840 -0.00001 -0.00011 0.00004 -0.00008 1.93832 A16 2.34639 0.00000 0.00025 -0.00006 0.00019 2.34658 A17 1.98336 -0.00001 -0.00020 0.00000 -0.00020 1.98316 A18 1.94581 0.00001 -0.00005 0.00004 -0.00001 1.94580 A19 2.34651 0.00000 -0.00021 0.00012 -0.00009 2.34641 A20 1.98318 0.00001 0.00019 -0.00007 0.00012 1.98329 A21 1.94591 0.00000 -0.00001 -0.00005 -0.00006 1.94585 A22 2.34660 0.00000 0.00008 0.00007 0.00015 2.34675 A23 1.96763 0.00001 0.00004 0.00003 0.00007 1.96770 A24 1.96793 -0.00002 -0.00010 -0.00008 -0.00019 1.96774 A25 1.90812 0.00000 -0.00003 0.00001 -0.00002 1.90810 A26 1.90215 0.00000 -0.00003 -0.00002 -0.00005 1.90209 A27 1.99890 -0.00001 -0.00010 0.00000 -0.00009 1.99881 A28 1.83776 0.00000 0.00012 -0.00004 0.00008 1.83784 A29 1.90793 0.00001 0.00001 0.00007 0.00008 1.90801 A30 1.90208 0.00000 0.00005 -0.00003 0.00002 1.90210 A31 2.01766 -0.00003 -0.00006 -0.00008 -0.00014 2.01752 A32 1.95768 0.00001 0.00000 0.00004 0.00004 1.95772 A33 1.85651 0.00001 -0.00007 0.00009 0.00002 1.85653 A34 1.93667 0.00001 -0.00001 0.00003 0.00002 1.93669 A35 1.87211 0.00001 -0.00004 0.00008 0.00003 1.87214 A36 1.80649 -0.00001 0.00021 -0.00016 0.00005 1.80654 D1 -2.08348 0.00000 -0.00065 0.00006 -0.00059 -2.08407 D2 0.72458 -0.00001 -0.00068 -0.00016 -0.00084 0.72374 D3 2.93132 0.00000 -0.00011 0.00005 -0.00006 2.93126 D4 2.23649 0.00000 -0.00074 0.00012 -0.00062 2.23587 D5 -1.23864 0.00000 -0.00077 -0.00010 -0.00087 -1.23951 D6 0.96810 0.00000 -0.00020 0.00011 -0.00009 0.96801 D7 -0.00779 0.00000 -0.00049 0.00002 -0.00047 -0.00826 D8 2.80027 0.00000 -0.00052 -0.00021 -0.00072 2.79954 D9 -1.27618 0.00001 0.00005 0.00001 0.00006 -1.27612 D10 -0.61304 -0.00001 0.00018 -0.00013 0.00005 -0.61299 D11 -2.61321 0.00000 0.00007 -0.00008 -0.00001 -2.61322 D12 1.53458 0.00000 0.00010 -0.00003 0.00007 1.53465 D13 1.45401 0.00000 0.00046 -0.00024 0.00022 1.45423 D14 -0.54615 0.00000 0.00035 -0.00019 0.00016 -0.54600 D15 -2.68155 0.00000 0.00038 -0.00014 0.00024 -2.68131 D16 -2.86770 0.00000 0.00038 -0.00018 0.00020 -2.86750 D17 1.41532 0.00000 0.00027 -0.00013 0.00014 1.41546 D18 -0.72007 0.00000 0.00030 -0.00008 0.00022 -0.71985 D19 -0.56891 -0.00001 0.00009 -0.00034 -0.00025 -0.56915 D20 2.72002 -0.00001 0.00016 -0.00016 0.00000 2.72002 D21 2.92115 0.00000 0.00007 -0.00007 0.00000 2.92115 D22 -0.07312 0.00000 0.00014 0.00011 0.00025 -0.07286 D23 0.74529 0.00000 -0.00013 -0.00037 -0.00050 0.74479 D24 -2.24897 0.00000 -0.00006 -0.00018 -0.00025 -2.24922 D25 -2.92218 0.00002 0.00068 0.00006 0.00075 -2.92143 D26 0.07242 0.00001 0.00032 0.00006 0.00038 0.07280 D27 0.56876 0.00002 0.00066 -0.00028 0.00038 0.56914 D28 -2.71983 0.00001 0.00030 -0.00028 0.00001 -2.71981 D29 0.00658 0.00000 0.00035 0.00052 0.00087 0.00744 D30 -2.23758 0.00000 0.00042 0.00051 0.00093 -2.23665 D31 2.08232 0.00001 0.00021 0.00063 0.00084 2.08316 D32 -2.80068 0.00000 0.00032 0.00021 0.00053 -2.80016 D33 1.23835 0.00000 0.00039 0.00020 0.00059 1.23893 D34 -0.72494 0.00000 0.00018 0.00032 0.00050 -0.72445 D35 -0.10764 0.00001 0.00128 0.00079 0.00207 -0.10557 D36 3.08744 0.00001 0.00066 0.00057 0.00123 3.08867 D37 2.88892 0.00001 0.00120 0.00061 0.00181 2.89073 D38 -0.19918 0.00001 0.00059 0.00039 0.00097 -0.19821 D39 0.10821 -0.00002 -0.00182 -0.00051 -0.00233 0.10588 D40 -3.08688 -0.00001 -0.00120 -0.00028 -0.00148 -3.08836 D41 -2.88867 -0.00001 -0.00148 -0.00050 -0.00198 -2.89064 D42 0.19943 0.00000 -0.00086 -0.00027 -0.00113 0.19830 D43 -1.53365 0.00000 -0.00035 -0.00012 -0.00047 -1.53412 D44 0.72081 0.00000 -0.00042 -0.00011 -0.00052 0.72029 D45 2.68241 0.00000 -0.00020 -0.00023 -0.00043 2.68198 D46 0.61408 0.00000 -0.00046 -0.00005 -0.00051 0.61357 D47 2.86853 0.00000 -0.00052 -0.00004 -0.00056 2.86797 D48 -1.45305 0.00000 -0.00031 -0.00016 -0.00047 -1.45352 D49 2.61410 0.00001 -0.00028 -0.00007 -0.00035 2.61375 D50 -1.41463 0.00000 -0.00035 -0.00006 -0.00040 -1.41503 D51 0.54698 0.00000 -0.00013 -0.00019 -0.00032 0.54666 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003806 0.001800 NO RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.276847D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645693 -0.098919 0.492278 2 6 0 1.344185 1.354768 0.291816 3 6 0 -1.711162 -0.571497 0.246236 4 6 0 0.270805 2.094599 0.712355 5 6 0 -1.925205 0.710257 0.679401 6 6 0 -1.094499 1.821141 0.919742 7 1 0 2.607914 -0.146043 1.057656 8 1 0 -2.594557 -1.142278 -0.041781 9 1 0 -2.998502 0.982444 0.750252 10 1 0 1.880665 -0.613087 -0.461562 11 1 0 2.245802 1.909729 0.030525 12 1 0 0.486302 3.179220 0.802639 13 1 0 -1.641629 2.679579 1.320258 14 6 0 0.606295 -0.885086 1.297190 15 1 0 0.181208 -0.229339 2.089697 16 1 0 1.115467 -1.705311 1.838756 17 6 0 -0.533961 -1.473069 0.460347 18 1 0 -0.151225 -1.894561 -0.491147 19 1 0 -0.918373 -2.368519 1.006437 20 3 0 -0.301912 0.614941 -1.232272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498098 0.000000 3 C 3.398874 3.612162 0.000000 4 C 2.598129 1.369798 3.354628 0.000000 5 C 3.666209 3.354777 1.369795 2.596142 0.000000 6 C 3.373130 2.561049 2.560977 1.407780 1.407800 7 H 1.117023 2.106170 4.415181 3.256038 4.628768 8 H 4.399265 4.675490 1.090473 4.388211 2.097622 9 H 4.775399 4.382660 2.079906 3.453504 1.109537 10 H 1.108780 2.174360 3.661137 3.361740 4.187801 11 H 2.146629 1.090490 4.675530 2.097542 4.388288 12 H 3.490946 2.079791 4.382501 1.109501 3.453452 13 H 4.383159 3.424602 3.424595 2.090251 2.090297 14 C 1.531760 2.563630 2.563874 3.055014 3.055368 15 H 2.171053 2.663510 2.663923 2.702922 2.703470 16 H 2.162091 3.436483 3.436784 4.052351 4.052747 17 C 2.576858 3.398896 1.498158 3.665980 2.598164 18 H 2.724035 3.661614 2.174313 4.188069 3.361884 19 H 3.462641 4.415056 2.106112 4.628181 3.255691 20 Li 2.697561 2.362165 2.362120 2.509775 2.509713 6 7 8 9 10 6 C 0.000000 7 H 4.194841 0.000000 8 H 3.457824 5.409893 0.000000 9 H 2.087430 5.727117 2.303244 0.000000 10 H 4.084736 1.747869 4.525910 5.274512 0.000000 11 H 3.457769 2.326440 5.722678 5.374066 2.596166 12 H 2.087349 3.952675 5.374019 4.119760 4.233680 13 H 1.093928 5.109962 4.167710 2.246392 5.140339 14 C 3.218514 2.147099 3.479145 4.096507 2.188883 15 H 2.683410 2.638361 3.616840 3.656923 3.089391 16 H 4.261971 2.295393 4.197345 5.033251 2.658937 17 C 3.372990 3.462535 2.146535 3.491067 2.723949 18 H 4.084950 3.615100 2.595714 4.233818 2.402420 19 H 4.194257 4.168540 2.326375 3.952407 3.615408 20 Li 2.591193 3.780206 3.124309 3.367054 2.620246 11 12 13 14 15 11 H 0.000000 12 H 2.302956 0.000000 13 H 4.167517 2.246255 0.000000 14 C 3.478996 4.096042 4.214324 0.000000 15 H 3.616400 3.656210 3.518035 1.113001 0.000000 16 H 4.197127 5.032696 5.205543 1.106941 1.764739 17 C 4.399449 4.775132 4.383019 1.531736 2.170970 18 H 4.526644 5.274806 5.140549 2.188841 3.089374 19 H 5.409974 5.726435 5.109293 2.147028 2.637921 20 Li 3.124417 3.367146 3.545840 3.077841 3.461459 16 17 18 19 20 16 H 0.000000 17 C 2.162074 0.000000 18 H 2.658716 1.108820 0.000000 19 H 2.295454 1.117058 1.748116 0.000000 20 Li 4.101677 2.697886 2.620988 3.780593 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289311 1.314247 0.086543 2 6 0 1.806043 -0.076798 0.292161 3 6 0 -1.806119 -0.074391 0.292301 4 6 0 1.297148 -1.274322 -0.135986 5 6 0 -1.298993 -1.272717 -0.135691 6 6 0 -0.001244 -1.770049 -0.360211 7 1 0 2.085557 1.867294 -0.468320 8 1 0 -2.861335 -0.062254 0.567078 9 1 0 -2.061334 -2.074783 -0.216924 10 1 0 1.202244 1.873622 1.039911 11 1 0 2.861342 -0.066378 0.566760 12 1 0 2.058425 -2.077321 -0.217486 13 1 0 -0.001893 -2.787612 -0.761763 14 6 0 0.001096 1.426623 -0.734530 15 1 0 0.000677 0.645993 -1.527870 16 1 0 0.001832 2.392548 -1.275185 17 6 0 -1.287546 1.315941 0.086059 18 1 0 -1.200175 1.875608 1.039275 19 1 0 -2.082982 1.869484 -0.469540 20 3 0 -0.000178 -0.329132 1.793399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2851167 2.1380861 1.3463642 Standard basis: VSTO-6G (5D, 7F) There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0513565354 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000048 -0.000018 0.000289 Ang= -0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=903779. 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) = 0.370934828329E-01 A.U. after 10 cycles NFock= 9 Conv=0.47D-08 -V/T= 1.0013 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 -0.000001654 -0.000025266 0.000011518 2 6 0.000011718 0.000017515 -0.000026610 3 6 0.000011737 -0.000016213 -0.000006523 4 6 -0.000020986 0.000000678 0.000015114 5 6 0.000016909 0.000025823 0.000032555 6 6 -0.000007683 -0.000017591 -0.000025898 7 1 0.000004637 0.000006690 0.000007370 8 1 -0.000002707 0.000004437 -0.000005956 9 1 0.000000565 -0.000006792 0.000003208 10 1 -0.000003042 0.000001245 -0.000004232 11 1 0.000000420 -0.000012496 -0.000000213 12 1 0.000008190 0.000022036 0.000011876 13 1 -0.000010743 0.000010674 -0.000003015 14 6 -0.000003891 0.000007039 -0.000001949 15 1 0.000004543 0.000001364 0.000001779 16 1 0.000001399 -0.000003673 0.000000707 17 6 -0.000002921 -0.000012050 -0.000013011 18 1 -0.000009857 0.000000687 0.000018887 19 1 0.000003529 0.000000606 -0.000013448 20 3 -0.000000162 -0.000004712 -0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032555 RMS 0.000011941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029025 RMS 0.000007145 Search for a local minimum. Step number 20 out of a maximum of 117 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.81D-07 DEPred=-1.28D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 5.80D-03 DXMaxT set to 9.33D-01 ITU= 0 0 0 1 1 1 1 1 1 1 1 -1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00168 0.00330 0.00674 0.00880 0.01201 Eigenvalues --- 0.01579 0.01878 0.01995 0.02229 0.02574 Eigenvalues --- 0.03094 0.03462 0.04495 0.04726 0.05087 Eigenvalues --- 0.05394 0.05935 0.07460 0.08671 0.09128 Eigenvalues --- 0.09784 0.10150 0.12632 0.13053 0.15185 Eigenvalues --- 0.15381 0.15641 0.15982 0.16080 0.17216 Eigenvalues --- 0.19118 0.19625 0.21877 0.22817 0.28296 Eigenvalues --- 0.29798 0.31399 0.32088 0.32470 0.32697 Eigenvalues --- 0.32834 0.32838 0.32958 0.33190 0.33469 Eigenvalues --- 0.33763 0.34295 0.34673 0.36358 0.40378 Eigenvalues --- 0.44590 0.56736 0.60825 0.71650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.19339234D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64933 -0.84703 0.04801 0.26547 -0.11579 Iteration 1 RMS(Cart)= 0.00023042 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83099 0.00002 0.00003 0.00005 0.00008 2.83108 R2 2.11087 0.00001 -0.00001 0.00002 0.00001 2.11088 R3 2.09529 0.00000 0.00002 0.00000 0.00002 2.09531 R4 2.89461 0.00000 0.00002 -0.00003 -0.00001 2.89460 R5 2.58854 0.00003 0.00009 -0.00005 0.00004 2.58858 R6 2.06073 -0.00001 -0.00001 -0.00001 -0.00002 2.06071 R7 4.46384 0.00000 0.00010 -0.00014 -0.00004 4.46381 R8 2.58854 0.00002 0.00004 0.00000 0.00003 2.58857 R9 2.06069 0.00000 0.00003 -0.00001 0.00002 2.06071 R10 2.83111 -0.00001 0.00004 -0.00007 -0.00004 2.83107 R11 2.66032 0.00000 -0.00004 0.00002 -0.00003 2.66029 R12 2.09665 0.00002 0.00010 0.00000 0.00010 2.09675 R13 2.66036 -0.00002 -0.00001 -0.00003 -0.00004 2.66032 R14 2.09672 0.00000 -0.00003 0.00001 -0.00002 2.09670 R15 2.06723 0.00001 0.00004 0.00001 0.00005 2.06727 R16 2.10327 0.00000 0.00000 -0.00001 -0.00001 2.10325 R17 2.09182 0.00000 -0.00001 0.00002 0.00001 2.09183 R18 2.89456 0.00001 0.00004 -0.00002 0.00002 2.89458 R19 2.09537 -0.00002 -0.00008 0.00000 -0.00008 2.09529 R20 2.11093 -0.00001 -0.00002 -0.00002 -0.00003 2.11090 A1 1.85671 -0.00001 -0.00004 -0.00003 -0.00007 1.85664 A2 1.95791 0.00000 -0.00008 0.00002 -0.00006 1.95784 A3 2.01726 0.00001 0.00009 0.00001 0.00009 2.01735 A4 1.80627 0.00000 0.00005 0.00002 0.00007 1.80634 A5 1.87224 0.00000 0.00000 -0.00001 -0.00001 1.87223 A6 1.93676 0.00000 -0.00002 0.00000 -0.00002 1.93674 A7 2.26623 0.00000 -0.00001 0.00001 0.00000 2.26623 A8 1.93851 -0.00001 -0.00008 -0.00002 -0.00010 1.93841 A9 1.49339 -0.00001 0.00010 -0.00003 0.00007 1.49346 A10 2.03374 0.00001 0.00005 0.00000 0.00005 2.03379 A11 1.39101 0.00001 -0.00001 0.00004 0.00002 1.39103 A12 2.19070 0.00000 0.00005 0.00002 0.00007 2.19077 A13 2.03389 -0.00001 -0.00006 0.00000 -0.00006 2.03383 A14 2.26620 0.00001 0.00004 -0.00001 0.00004 2.26624 A15 1.93832 0.00000 0.00002 0.00000 0.00002 1.93834 A16 2.34658 -0.00001 -0.00001 -0.00003 -0.00004 2.34654 A17 1.98316 0.00001 -0.00002 0.00001 -0.00001 1.98315 A18 1.94580 0.00001 0.00003 0.00003 0.00006 1.94586 A19 2.34641 0.00001 0.00000 0.00003 0.00003 2.34644 A20 1.98329 -0.00001 -0.00002 -0.00005 -0.00007 1.98322 A21 1.94585 0.00000 0.00001 0.00000 0.00001 1.94586 A22 2.34675 0.00000 0.00000 0.00001 0.00002 2.34677 A23 1.96770 0.00000 0.00004 -0.00001 0.00003 1.96773 A24 1.96774 0.00000 -0.00004 -0.00001 -0.00004 1.96770 A25 1.90810 0.00000 -0.00001 -0.00002 -0.00003 1.90806 A26 1.90209 0.00000 -0.00004 0.00002 -0.00001 1.90208 A27 1.99881 0.00000 -0.00001 0.00001 0.00000 1.99881 A28 1.83784 0.00000 0.00002 0.00000 0.00002 1.83786 A29 1.90801 0.00000 0.00006 -0.00002 0.00004 1.90806 A30 1.90210 0.00000 -0.00002 0.00000 -0.00001 1.90208 A31 2.01752 -0.00001 -0.00009 -0.00002 -0.00011 2.01741 A32 1.95772 0.00000 0.00005 0.00002 0.00007 1.95779 A33 1.85653 0.00000 0.00005 -0.00002 0.00002 1.85656 A34 1.93669 0.00001 0.00002 0.00004 0.00006 1.93675 A35 1.87214 0.00001 0.00005 0.00002 0.00007 1.87221 A36 1.80654 -0.00001 -0.00007 -0.00003 -0.00010 1.80644 D1 -2.08407 0.00000 0.00021 0.00011 0.00032 -2.08375 D2 0.72374 0.00000 0.00006 0.00007 0.00013 0.72387 D3 2.93126 0.00000 0.00014 0.00009 0.00023 2.93149 D4 2.23587 0.00000 0.00021 0.00010 0.00031 2.23617 D5 -1.23951 0.00000 0.00006 0.00006 0.00012 -1.23939 D6 0.96801 0.00000 0.00014 0.00007 0.00021 0.96822 D7 -0.00826 0.00001 0.00024 0.00008 0.00031 -0.00795 D8 2.79954 0.00000 0.00008 0.00004 0.00013 2.79967 D9 -1.27612 0.00000 0.00016 0.00006 0.00022 -1.27590 D10 -0.61299 0.00000 -0.00024 -0.00001 -0.00025 -0.61324 D11 -2.61322 0.00000 -0.00023 -0.00001 -0.00024 -2.61346 D12 1.53465 0.00000 -0.00017 -0.00004 -0.00022 1.53443 D13 1.45423 0.00000 -0.00023 -0.00005 -0.00029 1.45394 D14 -0.54600 0.00000 -0.00023 -0.00005 -0.00028 -0.54628 D15 -2.68131 0.00000 -0.00017 -0.00009 -0.00026 -2.68157 D16 -2.86750 0.00000 -0.00018 -0.00004 -0.00022 -2.86772 D17 1.41546 0.00000 -0.00018 -0.00003 -0.00021 1.41525 D18 -0.71985 0.00000 -0.00012 -0.00007 -0.00019 -0.72004 D19 -0.56915 0.00000 -0.00021 -0.00006 -0.00027 -0.56942 D20 2.72002 0.00000 -0.00018 -0.00014 -0.00033 2.71970 D21 2.92115 0.00000 -0.00003 -0.00002 -0.00005 2.92110 D22 -0.07286 0.00000 0.00000 -0.00010 -0.00010 -0.07297 D23 0.74479 0.00000 -0.00008 -0.00007 -0.00015 0.74464 D24 -2.24922 -0.00001 -0.00006 -0.00015 -0.00021 -2.24942 D25 -2.92143 0.00001 0.00041 0.00007 0.00048 -2.92095 D26 0.07280 0.00001 0.00026 -0.00004 0.00023 0.07303 D27 0.56914 0.00001 0.00040 0.00009 0.00049 0.56963 D28 -2.71981 0.00000 0.00026 -0.00002 0.00024 -2.71958 D29 0.00744 0.00000 0.00009 0.00008 0.00017 0.00761 D30 -2.23665 0.00000 0.00010 0.00003 0.00013 -2.23652 D31 2.08316 0.00001 0.00013 0.00007 0.00020 2.08336 D32 -2.80016 0.00000 0.00010 0.00009 0.00019 -2.79997 D33 1.23893 0.00000 0.00010 0.00005 0.00015 1.23908 D34 -0.72445 0.00000 0.00014 0.00008 0.00022 -0.72422 D35 -0.10557 0.00000 0.00043 0.00016 0.00059 -0.10498 D36 3.08867 0.00000 0.00025 0.00013 0.00038 3.08905 D37 2.89073 0.00001 0.00040 0.00024 0.00064 2.89137 D38 -0.19821 0.00001 0.00021 0.00021 0.00043 -0.19778 D39 0.10588 -0.00001 -0.00069 -0.00023 -0.00092 0.10496 D40 -3.08836 -0.00001 -0.00051 -0.00021 -0.00071 -3.08908 D41 -2.89064 0.00000 -0.00055 -0.00012 -0.00067 -2.89131 D42 0.19830 0.00000 -0.00036 -0.00009 -0.00046 0.19784 D43 -1.53412 0.00000 -0.00008 -0.00006 -0.00015 -1.53427 D44 0.72029 0.00000 -0.00008 -0.00003 -0.00010 0.72018 D45 2.68198 0.00000 -0.00012 -0.00003 -0.00016 2.68182 D46 0.61357 0.00000 -0.00006 -0.00010 -0.00016 0.61341 D47 2.86797 0.00000 -0.00005 -0.00006 -0.00011 2.86786 D48 -1.45352 0.00000 -0.00010 -0.00007 -0.00016 -1.45369 D49 2.61375 0.00000 -0.00002 -0.00011 -0.00012 2.61363 D50 -1.41503 0.00000 -0.00001 -0.00007 -0.00008 -1.41511 D51 0.54666 0.00000 -0.00006 -0.00007 -0.00013 0.54653 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-2.312600D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4981 -DE/DX = 0.0 ! ! R2 R(1,7) 1.117 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1088 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5318 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3622 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3698 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4982 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1095 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4078 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1095 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0939 -DE/DX = 0.0 ! ! R16 R(14,15) 1.113 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1069 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5317 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1171 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.3816 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.1799 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.5803 -DE/DX = 0.0 ! ! A4 A(7,1,10) 103.4917 -DE/DX = 0.0 ! ! A5 A(7,1,14) 107.2716 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.9681 -DE/DX = 0.0 ! ! A7 A(1,2,4) 129.8454 -DE/DX = 0.0 ! ! A8 A(1,2,11) 111.0685 -DE/DX = 0.0 ! ! A9 A(1,2,20) 85.5651 -DE/DX = 0.0 ! ! A10 A(4,2,11) 116.5246 -DE/DX = 0.0 ! ! A11 A(4,2,20) 79.6991 -DE/DX = 0.0 ! ! A12 A(11,2,20) 125.5178 -DE/DX = 0.0 ! ! A13 A(5,3,8) 116.5334 -DE/DX = 0.0 ! ! A14 A(5,3,17) 129.8438 -DE/DX = 0.0 ! ! A15 A(8,3,17) 111.0577 -DE/DX = 0.0 ! ! A16 A(2,4,6) 134.449 -DE/DX = 0.0 ! ! A17 A(2,4,12) 113.6266 -DE/DX = 0.0 ! ! A18 A(6,4,12) 111.4859 -DE/DX = 0.0 ! ! A19 A(3,5,6) 134.4396 -DE/DX = 0.0 ! ! A20 A(3,5,9) 113.6343 -DE/DX = 0.0 ! ! A21 A(6,5,9) 111.4889 -DE/DX = 0.0 ! ! A22 A(4,6,5) 134.4591 -DE/DX = 0.0 ! ! A23 A(4,6,13) 112.7409 -DE/DX = 0.0 ! ! A24 A(5,6,13) 112.7433 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.326 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9818 -DE/DX = 0.0 ! ! A27 A(1,14,17) 114.5234 -DE/DX = 0.0 ! ! A28 A(15,14,16) 105.3004 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.3212 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.9821 -DE/DX = 0.0 ! ! A31 A(3,17,14) 115.5955 -DE/DX = 0.0 ! ! A32 A(3,17,18) 112.1692 -DE/DX = 0.0 ! ! A33 A(3,17,19) 106.3714 -DE/DX = 0.0 ! ! A34 A(14,17,18) 110.964 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.2659 -DE/DX = 0.0 ! ! A36 A(18,17,19) 103.5073 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) -119.4085 -DE/DX = 0.0 ! ! D2 D(7,1,2,11) 41.4671 -DE/DX = 0.0 ! ! D3 D(7,1,2,20) 167.9487 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 128.1057 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) -71.0187 -DE/DX = 0.0 ! ! D6 D(10,1,2,20) 55.4629 -DE/DX = 0.0 ! ! D7 D(14,1,2,4) -0.4735 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) 160.4021 -DE/DX = 0.0 ! ! D9 D(14,1,2,20) -73.1163 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -35.122 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -149.7264 -DE/DX = 0.0 ! ! D12 D(2,1,14,17) 87.9289 -DE/DX = 0.0 ! ! D13 D(7,1,14,15) 83.3211 -DE/DX = 0.0 ! ! D14 D(7,1,14,16) -31.2833 -DE/DX = 0.0 ! ! D15 D(7,1,14,17) -153.628 -DE/DX = 0.0 ! ! D16 D(10,1,14,15) -164.2955 -DE/DX = 0.0 ! ! D17 D(10,1,14,16) 81.1001 -DE/DX = 0.0 ! ! D18 D(10,1,14,17) -41.2447 -DE/DX = 0.0 ! ! D19 D(1,2,4,6) -32.61 -DE/DX = 0.0 ! ! D20 D(1,2,4,12) 155.8457 -DE/DX = 0.0 ! ! D21 D(11,2,4,6) 167.3695 -DE/DX = 0.0 ! ! D22 D(11,2,4,12) -4.1748 -DE/DX = 0.0 ! ! D23 D(20,2,4,6) 42.6735 -DE/DX = 0.0 ! ! D24 D(20,2,4,12) -128.8708 -DE/DX = 0.0 ! ! D25 D(8,3,5,6) -167.3857 -DE/DX = 0.0 ! ! D26 D(8,3,5,9) 4.1712 -DE/DX = 0.0 ! ! D27 D(17,3,5,6) 32.6093 -DE/DX = 0.0 ! ! D28 D(17,3,5,9) -155.8338 -DE/DX = 0.0 ! ! D29 D(5,3,17,14) 0.4265 -DE/DX = 0.0 ! ! D30 D(5,3,17,18) -128.1506 -DE/DX = 0.0 ! ! D31 D(5,3,17,19) 119.3561 -DE/DX = 0.0 ! ! D32 D(8,3,17,14) -160.4373 -DE/DX = 0.0 ! ! D33 D(8,3,17,18) 70.9856 -DE/DX = 0.0 ! ! D34 D(8,3,17,19) -41.5077 -DE/DX = 0.0 ! ! D35 D(2,4,6,5) -6.0488 -DE/DX = 0.0 ! ! D36 D(2,4,6,13) 176.968 -DE/DX = 0.0 ! ! D37 D(12,4,6,5) 165.6266 -DE/DX = 0.0 ! ! D38 D(12,4,6,13) -11.3566 -DE/DX = 0.0 ! ! D39 D(3,5,6,4) 6.0665 -DE/DX = 0.0 ! ! D40 D(3,5,6,13) -176.9503 -DE/DX = 0.0 ! ! D41 D(9,5,6,4) -165.6217 -DE/DX = 0.0 ! ! D42 D(9,5,6,13) 11.3615 -DE/DX = 0.0 ! ! D43 D(1,14,17,3) -87.8987 -DE/DX = 0.0 ! ! D44 D(1,14,17,18) 41.2693 -DE/DX = 0.0 ! ! D45 D(1,14,17,19) 153.6659 -DE/DX = 0.0 ! ! D46 D(15,14,17,3) 35.1547 -DE/DX = 0.0 ! ! D47 D(15,14,17,18) 164.3228 -DE/DX = 0.0 ! ! D48 D(15,14,17,19) -83.2806 -DE/DX = 0.0 ! ! D49 D(16,14,17,3) 149.7567 -DE/DX = 0.0 ! ! D50 D(16,14,17,18) -81.0752 -DE/DX = 0.0 ! ! D51 D(16,14,17,19) 31.3214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645693 -0.098919 0.492278 2 6 0 1.344185 1.354768 0.291816 3 6 0 -1.711162 -0.571497 0.246236 4 6 0 0.270805 2.094599 0.712355 5 6 0 -1.925205 0.710257 0.679401 6 6 0 -1.094499 1.821141 0.919742 7 1 0 2.607914 -0.146043 1.057656 8 1 0 -2.594557 -1.142278 -0.041781 9 1 0 -2.998502 0.982444 0.750252 10 1 0 1.880665 -0.613087 -0.461562 11 1 0 2.245802 1.909729 0.030525 12 1 0 0.486302 3.179220 0.802639 13 1 0 -1.641629 2.679579 1.320258 14 6 0 0.606295 -0.885086 1.297190 15 1 0 0.181208 -0.229339 2.089697 16 1 0 1.115467 -1.705311 1.838756 17 6 0 -0.533961 -1.473069 0.460347 18 1 0 -0.151225 -1.894561 -0.491147 19 1 0 -0.918373 -2.368519 1.006437 20 3 0 -0.301912 0.614941 -1.232272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498098 0.000000 3 C 3.398874 3.612162 0.000000 4 C 2.598129 1.369798 3.354628 0.000000 5 C 3.666209 3.354777 1.369795 2.596142 0.000000 6 C 3.373130 2.561049 2.560977 1.407780 1.407800 7 H 1.117023 2.106170 4.415181 3.256038 4.628768 8 H 4.399265 4.675490 1.090473 4.388211 2.097622 9 H 4.775399 4.382660 2.079906 3.453504 1.109537 10 H 1.108780 2.174360 3.661137 3.361740 4.187801 11 H 2.146629 1.090490 4.675530 2.097542 4.388288 12 H 3.490946 2.079791 4.382501 1.109501 3.453452 13 H 4.383159 3.424602 3.424595 2.090251 2.090297 14 C 1.531760 2.563630 2.563874 3.055014 3.055368 15 H 2.171053 2.663510 2.663923 2.702922 2.703470 16 H 2.162091 3.436483 3.436784 4.052351 4.052747 17 C 2.576858 3.398896 1.498158 3.665980 2.598164 18 H 2.724035 3.661614 2.174313 4.188069 3.361884 19 H 3.462641 4.415056 2.106112 4.628181 3.255691 20 Li 2.697561 2.362165 2.362120 2.509775 2.509713 6 7 8 9 10 6 C 0.000000 7 H 4.194841 0.000000 8 H 3.457824 5.409893 0.000000 9 H 2.087430 5.727117 2.303244 0.000000 10 H 4.084736 1.747869 4.525910 5.274512 0.000000 11 H 3.457769 2.326440 5.722678 5.374066 2.596166 12 H 2.087349 3.952675 5.374019 4.119760 4.233680 13 H 1.093928 5.109962 4.167710 2.246392 5.140339 14 C 3.218514 2.147099 3.479145 4.096507 2.188883 15 H 2.683410 2.638361 3.616840 3.656923 3.089391 16 H 4.261971 2.295393 4.197345 5.033251 2.658937 17 C 3.372990 3.462535 2.146535 3.491067 2.723949 18 H 4.084950 3.615100 2.595714 4.233818 2.402420 19 H 4.194257 4.168540 2.326375 3.952407 3.615408 20 Li 2.591193 3.780206 3.124309 3.367054 2.620246 11 12 13 14 15 11 H 0.000000 12 H 2.302956 0.000000 13 H 4.167517 2.246255 0.000000 14 C 3.478996 4.096042 4.214324 0.000000 15 H 3.616400 3.656210 3.518035 1.113001 0.000000 16 H 4.197127 5.032696 5.205543 1.106941 1.764739 17 C 4.399449 4.775132 4.383019 1.531736 2.170970 18 H 4.526644 5.274806 5.140549 2.188841 3.089374 19 H 5.409974 5.726435 5.109293 2.147028 2.637921 20 Li 3.124417 3.367146 3.545840 3.077841 3.461459 16 17 18 19 20 16 H 0.000000 17 C 2.162074 0.000000 18 H 2.658716 1.108820 0.000000 19 H 2.295454 1.117058 1.748116 0.000000 20 Li 4.101677 2.697886 2.620988 3.780593 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289311 1.314247 0.086543 2 6 0 1.806043 -0.076798 0.292161 3 6 0 -1.806119 -0.074391 0.292301 4 6 0 1.297148 -1.274322 -0.135986 5 6 0 -1.298993 -1.272717 -0.135691 6 6 0 -0.001244 -1.770049 -0.360211 7 1 0 2.085557 1.867294 -0.468320 8 1 0 -2.861335 -0.062254 0.567078 9 1 0 -2.061334 -2.074783 -0.216924 10 1 0 1.202244 1.873622 1.039911 11 1 0 2.861342 -0.066378 0.566760 12 1 0 2.058425 -2.077321 -0.217486 13 1 0 -0.001893 -2.787612 -0.761763 14 6 0 0.001096 1.426623 -0.734530 15 1 0 0.000677 0.645993 -1.527870 16 1 0 0.001832 2.392548 -1.275185 17 6 0 -1.287546 1.315941 0.086059 18 1 0 -1.200175 1.875608 1.039275 19 1 0 -2.082982 1.869484 -0.469540 20 3 0 -0.000178 -0.329132 1.793399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2851167 2.1380861 1.3463642 ********************************************************************** 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.04767 -0.96290 -0.95697 -0.86643 -0.82904 Alpha occ. eigenvalues -- -0.72545 -0.67517 -0.61065 -0.58488 -0.53565 Alpha occ. eigenvalues -- -0.52090 -0.50762 -0.49799 -0.48234 -0.43248 Alpha occ. eigenvalues -- -0.41667 -0.41156 -0.40131 -0.39360 -0.39166 Alpha occ. eigenvalues -- -0.32957 -0.24684 Alpha virt. eigenvalues -- 0.04296 0.09790 0.10765 0.17296 0.17926 Alpha virt. eigenvalues -- 0.18669 0.18944 0.19005 0.19155 0.19288 Alpha virt. eigenvalues -- 0.21765 0.21830 0.22047 0.22076 0.23014 Alpha virt. eigenvalues -- 0.23773 0.23915 0.24841 0.25141 0.25241 Alpha virt. eigenvalues -- 0.25672 0.26735 0.26946 0.27210 0.28913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04767 -0.96290 -0.95697 -0.86643 -0.82904 1 1 C 1S 0.36318 -0.23315 0.29870 0.37947 -0.04438 2 1PX -0.06378 0.06197 0.05838 0.05397 -0.15445 3 1PY -0.03687 -0.06238 -0.07175 0.03898 0.12252 4 1PZ -0.02571 0.03064 0.00424 0.00466 -0.09891 5 2 C 1S 0.28061 0.10528 0.40213 -0.01381 -0.36332 6 1PX -0.07174 -0.02325 -0.02959 0.00754 -0.06449 7 1PY 0.01986 -0.17281 -0.02416 0.26073 0.00399 8 1PZ -0.03239 -0.01730 -0.03911 0.02334 -0.01984 9 3 C 1S 0.28053 0.10561 -0.40211 0.01390 -0.36334 10 1PX 0.07174 0.02305 -0.02954 0.00719 0.06451 11 1PY 0.01974 -0.17283 0.02407 -0.26074 0.00380 12 1PZ -0.03240 -0.01730 0.03913 -0.02325 -0.01984 13 4 C 1S 0.25364 0.38675 0.33671 -0.34661 0.00306 14 1PX -0.03282 -0.07908 0.06663 -0.04063 -0.20230 15 1PY 0.06107 -0.03935 0.08431 0.04013 -0.18426 16 1PZ 0.01907 0.00937 0.03424 -0.01221 -0.08128 17 5 C 1S 0.25358 0.38698 -0.33646 0.34664 0.00316 18 1PX 0.03292 0.07899 0.06655 -0.04069 0.20202 19 1PY 0.06102 -0.03935 -0.08446 -0.04004 -0.18456 20 1PZ 0.01905 0.00937 -0.03422 0.01225 -0.08128 21 6 C 1S 0.21558 0.44291 0.00015 -0.00001 0.38220 22 1PX 0.00006 -0.00002 0.18240 -0.25031 -0.00007 23 1PY 0.06537 0.04329 -0.00011 0.00016 -0.05346 24 1PZ 0.02919 0.04348 0.00000 0.00004 -0.01712 25 7 H 1S 0.14196 -0.10582 0.13848 0.19849 -0.02091 26 8 H 1S 0.09826 0.03594 -0.17135 -0.00329 -0.20467 27 9 H 1S 0.08545 0.16454 -0.14451 0.18446 0.00320 28 10 H 1S 0.15706 -0.11385 0.11780 0.18052 -0.02881 29 11 H 1S 0.09829 0.03582 0.17135 0.00331 -0.20465 30 12 H 1S 0.08549 0.16447 0.14464 -0.18446 0.00313 31 13 H 1S 0.06970 0.18089 0.00007 -0.00001 0.20480 32 14 C 1S 0.39737 -0.31514 -0.00017 -0.00012 0.34279 33 1PX -0.00001 -0.00008 0.15102 0.20920 0.00005 34 1PY -0.02749 -0.03834 -0.00012 -0.00014 0.05466 35 1PZ 0.07233 -0.04580 0.00000 0.00006 -0.04954 36 15 H 1S 0.17228 -0.09701 -0.00005 -0.00007 0.14977 37 16 H 1S 0.15640 -0.15089 -0.00008 -0.00006 0.19535 38 17 C 1S 0.36310 -0.23286 -0.29897 -0.37946 -0.04446 39 1PX 0.06375 -0.06213 0.05841 0.05384 0.15467 40 1PY -0.03693 -0.06235 0.07162 -0.03907 0.12230 41 1PZ -0.02568 0.03064 -0.00423 -0.00457 -0.09893 42 18 H 1S 0.15701 -0.11374 -0.11793 -0.18049 -0.02886 43 19 H 1S 0.14192 -0.10567 -0.13860 -0.19847 -0.02096 44 20 Li 1S 0.12813 0.05103 0.00001 0.00003 -0.03921 45 1PX 0.00000 -0.00001 0.00875 -0.00123 0.00000 46 1PY 0.00127 -0.00500 -0.00001 0.00000 -0.00230 47 1PZ -0.00712 -0.00478 0.00000 0.00000 0.00230 6 7 8 9 10 O O O O O Eigenvalues -- -0.72545 -0.67517 -0.61065 -0.58488 -0.53565 1 1 C 1S -0.23527 0.17181 -0.00792 0.04571 -0.03145 2 1PX -0.13836 -0.05845 -0.08611 -0.24014 0.15872 3 1PY -0.06237 0.18835 -0.24527 0.17440 0.17008 4 1PZ -0.18428 -0.05284 0.01721 0.16711 0.18258 5 2 C 1S 0.06852 -0.32244 0.05227 -0.13069 -0.04599 6 1PX -0.00338 -0.12553 -0.24851 -0.18526 0.35944 7 1PY -0.21958 0.01485 0.10199 -0.21933 0.06928 8 1PZ -0.06011 -0.05724 -0.02688 0.00761 0.16017 9 3 C 1S 0.06832 0.32245 0.05227 -0.13070 0.04592 10 1PX 0.00313 -0.12554 0.24857 0.18501 0.35940 11 1PY -0.21969 -0.01483 0.10161 -0.21950 -0.07000 12 1PZ -0.06003 0.05724 -0.02693 0.00760 -0.16039 13 4 C 1S 0.09374 0.18590 -0.06989 0.14956 -0.03254 14 1PX 0.16435 -0.12252 -0.28520 0.07606 0.10323 15 1PY 0.13011 -0.24126 0.21552 0.04391 -0.29091 16 1PZ 0.04652 -0.09356 0.01617 0.08976 -0.03358 17 5 C 1S 0.09393 -0.18584 -0.06993 0.14956 0.03264 18 1PX -0.16412 -0.12228 0.28546 -0.07594 0.10394 19 1PY 0.13016 0.24152 0.21513 0.04399 0.29110 20 1PZ 0.04652 0.09358 0.01608 0.08976 0.03352 21 6 C 1S -0.27004 -0.00009 0.08840 -0.18791 0.00001 22 1PX -0.00007 0.35973 0.00018 0.00010 0.02683 23 1PY 0.09861 -0.00017 0.25753 0.18082 0.00032 24 1PZ 0.01904 -0.00004 0.06621 0.12108 0.00009 25 7 H 1S -0.12610 0.12399 -0.13140 -0.09512 0.06184 26 8 H 1S 0.01822 0.23529 -0.12896 -0.18446 -0.24076 27 9 H 1S 0.04922 -0.14661 -0.27035 0.07784 -0.19148 28 10 H 1S -0.22518 0.11313 -0.07435 0.20456 0.14838 29 11 H 1S 0.01837 -0.23529 -0.12902 -0.18439 0.24063 30 12 H 1S 0.04909 0.14663 -0.27036 0.07784 0.19119 31 13 H 1S -0.18110 -0.00006 -0.12269 -0.22799 -0.00023 32 14 C 1S 0.37198 0.00013 -0.01849 -0.04626 -0.00011 33 1PX 0.00001 0.19613 -0.00017 -0.00007 -0.25082 34 1PY -0.01537 -0.00011 -0.27816 0.10467 0.00033 35 1PZ -0.20838 -0.00003 0.05068 0.32545 -0.00028 36 15 H 1S 0.25554 0.00007 0.10229 -0.21336 -0.00001 37 16 H 1S 0.22377 0.00009 -0.18616 -0.07088 0.00014 38 17 C 1S -0.23522 -0.17199 -0.00794 0.04576 0.03147 39 1PX 0.13837 -0.05856 0.08574 0.24032 0.15795 40 1PY -0.06243 -0.18824 -0.24530 0.17409 -0.17001 41 1PZ -0.18421 0.05282 0.01728 0.16700 -0.18282 42 18 H 1S -0.22511 -0.11323 -0.07438 0.20447 -0.14853 43 19 H 1S -0.12600 -0.12408 -0.13130 -0.09515 -0.06122 44 20 Li 1S -0.02524 0.00000 0.05462 0.04818 -0.00002 45 1PX 0.00000 -0.00467 0.00000 0.00000 -0.00674 46 1PY -0.00358 0.00000 0.00036 0.00143 0.00000 47 1PZ -0.00020 0.00000 -0.01310 -0.00725 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.52090 -0.50762 -0.49799 -0.48234 -0.43248 1 1 C 1S 0.00719 -0.01416 -0.12494 0.03743 0.01843 2 1PX 0.29834 0.00218 -0.11669 -0.16127 -0.09448 3 1PY 0.20449 0.18934 0.05429 0.27243 0.01295 4 1PZ -0.12054 -0.38787 0.19198 0.24856 -0.21094 5 2 C 1S -0.05069 -0.06134 0.12021 -0.04232 0.08226 6 1PX -0.03184 0.18333 0.15077 -0.10421 -0.02488 7 1PY -0.08363 -0.19291 -0.05955 -0.31596 -0.10920 8 1PZ -0.07363 -0.12192 0.25573 0.06323 -0.17834 9 3 C 1S -0.05082 0.06165 0.12003 0.04240 0.08222 10 1PX 0.03097 0.18328 -0.15111 -0.10394 0.02460 11 1PY -0.08353 0.19259 -0.05995 0.31600 -0.10945 12 1PZ -0.07338 0.12232 0.25552 -0.06309 -0.17849 13 4 C 1S 0.07847 -0.02360 -0.10445 0.02445 -0.04692 14 1PX -0.16595 0.24285 -0.18119 0.17824 0.01590 15 1PY 0.13060 0.02084 0.06031 0.16144 0.24163 16 1PZ 0.01796 -0.00698 0.15941 0.14865 -0.09767 17 5 C 1S 0.07836 0.02336 -0.10448 -0.02457 -0.04690 18 1PX 0.16588 0.24334 0.18064 0.17811 -0.01543 19 1PY 0.12978 -0.02093 0.06030 -0.16164 0.24185 20 1PZ 0.01780 0.00722 0.15943 -0.14856 -0.09780 21 6 C 1S 0.01447 0.00020 0.14657 0.00006 0.07943 22 1PX 0.00023 -0.26193 0.00039 -0.27963 -0.00024 23 1PY 0.35926 0.00021 -0.00982 0.00011 -0.20611 24 1PZ 0.13818 0.00017 0.13279 0.00006 -0.26460 25 7 H 1S 0.27146 0.20326 -0.17111 -0.06107 0.04405 26 8 H 1S -0.05960 -0.06757 0.21175 0.08969 -0.00621 27 9 H 1S -0.11820 -0.10103 -0.19303 -0.00687 -0.15822 28 10 H 1S -0.01807 -0.18274 0.09282 0.29793 -0.14352 29 11 H 1S -0.06007 0.06806 0.21169 -0.08947 -0.00621 30 12 H 1S -0.11860 0.10050 -0.19323 0.00672 -0.15800 31 13 H 1S -0.25331 0.00003 0.04674 0.00006 0.25922 32 14 C 1S -0.12082 0.00012 0.09513 0.00006 -0.01351 33 1PX 0.00044 0.28220 -0.00019 -0.00221 0.00033 34 1PY 0.26544 0.00027 0.33683 0.00003 0.29572 35 1PZ -0.23067 0.00006 -0.05735 -0.00015 0.38673 36 15 H 1S -0.06174 -0.00017 -0.09417 0.00009 -0.35372 37 16 H 1S 0.19158 0.00035 0.28651 0.00010 0.04714 38 17 C 1S 0.00713 0.01387 -0.12493 -0.03759 0.01833 39 1PX -0.29837 0.00215 0.11695 -0.16145 0.09407 40 1PY 0.20511 -0.18907 0.05488 -0.27230 0.01302 41 1PZ -0.12043 0.38831 0.19123 -0.24831 -0.21107 42 18 H 1S -0.01779 0.18289 0.09258 -0.29784 -0.14360 43 19 H 1S 0.27159 -0.20367 -0.17075 0.06098 0.04447 44 20 Li 1S -0.02134 0.00007 0.07994 0.00005 -0.05663 45 1PX 0.00000 -0.01463 0.00001 0.00933 0.00001 46 1PY -0.00883 0.00000 -0.00132 0.00000 0.00007 47 1PZ -0.00202 -0.00001 -0.00740 0.00000 0.00406 16 17 18 19 20 O O O O O Eigenvalues -- -0.41667 -0.41156 -0.40131 -0.39360 -0.39166 1 1 C 1S -0.07120 0.02576 0.04407 -0.01002 -0.00716 2 1PX 0.31865 -0.12995 0.06459 -0.30117 -0.03427 3 1PY 0.23847 0.05433 -0.19650 0.10810 -0.21732 4 1PZ -0.03862 -0.25352 -0.13909 -0.07015 0.09395 5 2 C 1S -0.00002 -0.04450 0.03607 0.03396 0.01082 6 1PX 0.01874 0.27797 -0.23577 0.20347 0.03332 7 1PY -0.16159 0.02229 0.13900 -0.10694 0.26557 8 1PZ -0.03911 0.07151 0.13753 0.23087 -0.11557 9 3 C 1S 0.00004 -0.04451 0.03608 -0.03395 0.01100 10 1PX 0.01836 -0.27797 0.23616 0.20315 -0.03412 11 1PY 0.16135 0.02237 0.13895 0.10795 0.26510 12 1PZ 0.03901 0.07148 0.13721 -0.23166 -0.11450 13 4 C 1S 0.04587 0.00022 -0.00948 -0.02501 0.06369 14 1PX -0.24110 -0.11731 0.03674 -0.26533 -0.00863 15 1PY 0.21029 -0.15194 -0.15259 -0.00036 -0.12179 16 1PZ 0.02321 0.03422 0.29611 0.08663 -0.27900 17 5 C 1S -0.04594 0.00031 -0.00949 0.02534 0.06352 18 1PX -0.24114 0.11759 -0.03717 -0.26525 0.00976 19 1PY -0.20986 -0.15168 -0.15260 0.00010 -0.12190 20 1PZ -0.02320 0.03427 0.29599 -0.08830 -0.27861 21 6 C 1S 0.00011 0.04169 -0.06321 -0.00006 -0.03078 22 1PX 0.20716 -0.00001 0.00006 0.27287 -0.00051 23 1PY 0.00000 0.26590 -0.21938 0.00089 0.34835 24 1PZ -0.00001 0.24244 0.37763 -0.00058 -0.15803 25 7 H 1S 0.25985 0.06362 0.04323 -0.11195 -0.15458 26 8 H 1S -0.00680 0.20373 -0.13623 -0.22805 0.01422 27 9 H 1S 0.25288 0.02088 0.09301 0.18709 0.13460 28 10 H 1S 0.01082 -0.15514 -0.18734 0.00734 -0.03182 29 11 H 1S 0.00728 0.20371 -0.13607 0.22827 0.01295 30 12 H 1S -0.25313 0.02138 0.09275 -0.18642 0.13553 31 13 H 1S -0.00003 -0.23550 0.01198 -0.00064 -0.22608 32 14 C 1S 0.00007 0.07035 -0.00710 0.00004 0.00586 33 1PX -0.31316 0.00018 0.00025 0.37322 -0.00093 34 1PY 0.00002 -0.15174 0.24363 0.00063 0.35852 35 1PZ 0.00058 0.40294 0.06992 0.00006 0.03634 36 15 H 1S -0.00019 -0.10520 -0.20608 -0.00041 -0.19866 37 16 H 1S -0.00035 -0.23673 0.14765 0.00068 0.25651 38 17 C 1S 0.07124 0.02558 0.04412 0.00992 -0.00719 39 1PX 0.31875 0.12935 -0.06490 -0.30106 0.03583 40 1PY -0.23858 0.05453 -0.19676 -0.10876 -0.21687 41 1PZ 0.03802 -0.25366 -0.13898 0.07087 0.09355 42 18 H 1S -0.01132 -0.15520 -0.18739 -0.00724 -0.03190 43 19 H 1S -0.25959 0.06424 0.04324 0.11099 -0.15529 44 20 Li 1S -0.00006 -0.01878 0.06875 -0.00014 -0.04340 45 1PX -0.00022 -0.00001 0.00000 0.00769 -0.00001 46 1PY -0.00001 -0.00804 -0.00552 0.00002 0.00706 47 1PZ 0.00001 0.00268 -0.01298 0.00002 0.00633 21 22 23 24 25 O O V V V Eigenvalues -- -0.32957 -0.24684 0.04296 0.09790 0.10765 1 1 C 1S 0.00364 0.00377 -0.03062 -0.06105 -0.01152 2 1PX 0.12234 -0.02427 -0.00559 -0.01895 0.00253 3 1PY -0.03121 -0.03593 0.06374 0.06802 -0.03526 4 1PZ -0.11616 0.08205 -0.01377 -0.03790 -0.04177 5 2 C 1S 0.02754 -0.02819 0.05838 0.00730 -0.07264 6 1PX -0.21901 0.16100 -0.15126 -0.04856 0.11399 7 1PY -0.00834 0.04307 -0.03595 0.00573 0.02300 8 1PZ 0.44095 -0.48249 0.39596 0.11047 -0.25052 9 3 C 1S -0.02758 -0.02820 -0.05841 0.00732 -0.07268 10 1PX -0.21910 -0.16102 -0.15132 0.04859 -0.11403 11 1PY 0.00848 0.04313 0.03605 0.00570 0.02311 12 1PZ -0.44091 -0.48242 -0.39596 0.11037 -0.25049 13 4 C 1S -0.01042 -0.00180 -0.00735 -0.03303 -0.03495 14 1PX -0.00002 0.00563 0.07509 0.05279 -0.02931 15 1PY -0.15086 0.04335 0.12153 0.06520 -0.08918 16 1PZ 0.39263 0.02359 -0.53079 -0.38925 0.32792 17 5 C 1S 0.01043 -0.00179 0.00738 -0.03306 -0.03492 18 1PX 0.00007 -0.00557 0.07507 -0.05280 0.02927 19 1PY 0.15081 0.04336 -0.12154 0.06518 -0.08914 20 1PZ -0.39261 0.02361 0.53088 -0.38917 0.32788 21 6 C 1S 0.00000 0.04089 0.00000 -0.02805 -0.02771 22 1PX -0.07650 -0.00005 -0.01554 -0.00006 0.00005 23 1PY 0.00004 -0.21541 0.00001 -0.14443 0.12074 24 1PZ 0.00005 0.59657 -0.00003 0.32256 -0.35658 25 7 H 1S 0.13071 -0.09009 0.05860 0.03548 -0.02939 26 8 H 1S 0.07757 0.01559 0.00204 -0.00135 -0.01083 27 9 H 1S -0.07843 -0.05291 -0.02982 -0.00357 -0.00375 28 10 H 1S -0.13186 0.09109 -0.05500 -0.03162 0.03542 29 11 H 1S -0.07758 0.01559 -0.00203 -0.00133 -0.01084 30 12 H 1S 0.07843 -0.05290 0.02979 -0.00356 -0.00374 31 13 H 1S -0.00001 0.00712 0.00002 -0.02795 0.01767 32 14 C 1S 0.00004 -0.00764 0.00002 -0.01929 -0.03091 33 1PX -0.01957 -0.00005 0.02474 0.00002 -0.00002 34 1PY -0.00008 0.01064 -0.00001 0.00742 0.00805 35 1PZ 0.00001 -0.04260 0.00004 -0.01450 -0.03401 36 15 H 1S 0.00005 0.01000 0.00001 -0.00108 -0.02371 37 16 H 1S -0.00006 0.02662 0.00001 -0.01826 0.00920 38 17 C 1S -0.00364 0.00377 0.03062 -0.06103 -0.01150 39 1PX 0.12236 0.02425 -0.00569 0.01905 -0.00255 40 1PY 0.03115 -0.03595 -0.06377 0.06801 -0.03527 41 1PZ 0.11619 0.08205 0.01384 -0.03790 -0.04169 42 18 H 1S 0.13185 0.09104 0.05496 -0.03159 0.03538 43 19 H 1S -0.13073 -0.09013 -0.05862 0.03547 -0.02940 44 20 Li 1S -0.00003 -0.09603 -0.00003 0.69789 0.65481 45 1PX 0.03287 0.00000 0.02738 0.00001 -0.00001 46 1PY -0.00003 -0.00813 -0.00003 0.01192 -0.02351 47 1PZ 0.00000 0.01044 0.00000 0.10962 0.12678 26 27 28 29 30 V V V V V Eigenvalues -- 0.17296 0.17926 0.18669 0.18944 0.19005 1 1 C 1S -0.11806 -0.07693 0.05008 -0.12710 -0.16330 2 1PX 0.42141 0.32242 -0.03078 0.04928 0.09569 3 1PY -0.08619 -0.13692 -0.15174 0.24631 0.32808 4 1PZ 0.17561 0.30501 -0.01877 -0.02894 0.06758 5 2 C 1S -0.04829 -0.08462 -0.04301 0.06555 0.09177 6 1PX 0.08800 0.11778 0.03910 -0.08481 -0.08118 7 1PY -0.07355 -0.11279 -0.14007 0.22860 0.30666 8 1PZ 0.04054 0.02800 0.01369 -0.06035 -0.06457 9 3 C 1S 0.04806 -0.08470 -0.04321 -0.06718 0.09130 10 1PX 0.08783 -0.11810 -0.03957 -0.08658 0.08096 11 1PY 0.07305 -0.11284 -0.14061 -0.23377 0.30448 12 1PZ -0.04053 0.02822 0.01387 0.06158 -0.06379 13 4 C 1S 0.02966 0.03705 0.00249 0.03486 0.00196 14 1PX 0.04762 0.04761 0.00933 -0.11699 -0.02874 15 1PY 0.02010 0.01616 -0.06455 0.07580 0.12264 16 1PZ -0.00411 -0.00406 -0.01787 0.02721 0.08056 17 5 C 1S -0.02960 0.03708 0.00242 -0.03491 0.00167 18 1PX 0.04751 -0.04776 -0.00970 -0.11761 0.02771 19 1PY -0.02016 0.01622 -0.06473 -0.07774 0.12197 20 1PZ 0.00408 -0.00411 -0.01793 -0.02861 0.08033 21 6 C 1S 0.00002 0.01908 0.02069 0.00031 -0.03646 22 1PX 0.03209 -0.00007 -0.00017 -0.13502 -0.00069 23 1PY -0.00001 0.01190 -0.01353 -0.00014 0.02744 24 1PZ 0.00001 0.01318 0.00095 0.00012 -0.01191 25 7 H 1S -0.13655 0.08434 0.05776 -0.10559 -0.08383 26 8 H 1S 0.10700 -0.10198 -0.00473 -0.05685 0.01304 27 9 H 1S 0.05404 -0.06584 -0.06895 -0.14056 0.13586 28 10 H 1S 0.03208 -0.13406 0.04204 0.00689 -0.09950 29 11 H 1S -0.10716 -0.10174 -0.00457 0.05662 0.01363 30 12 H 1S -0.05419 -0.06566 -0.06860 0.13823 0.13723 31 13 H 1S 0.00000 0.01030 -0.04469 -0.00066 0.07923 32 14 C 1S 0.00023 0.28959 -0.05241 -0.00134 0.14861 33 1PX 0.65484 -0.00064 0.00005 0.12297 0.00089 34 1PY -0.00054 -0.10719 -0.04408 -0.00082 0.08735 35 1PZ 0.00048 0.49582 -0.06249 -0.00181 0.20495 36 15 H 1S 0.00001 0.09487 -0.06784 -0.00146 0.16787 37 16 H 1S 0.00015 0.15874 0.07049 0.00120 -0.13704 38 17 C 1S 0.11799 -0.07708 0.05038 0.12994 -0.16186 39 1PX 0.42104 -0.32339 0.03062 0.05069 -0.09448 40 1PY 0.08521 -0.13665 -0.15245 -0.25210 0.32608 41 1PZ -0.17508 0.30516 -0.01858 0.02781 0.06765 42 18 H 1S -0.03214 -0.13393 0.04208 -0.00507 -0.09985 43 19 H 1S 0.13670 0.08412 0.05796 0.10703 -0.08273 44 20 Li 1S 0.00004 0.04187 -0.01067 -0.00035 0.04857 45 1PX -0.04254 0.00002 0.00094 0.74406 0.00941 46 1PY 0.00002 -0.04110 0.91506 -0.00478 0.39756 47 1PZ 0.00011 0.14097 0.11120 0.00191 -0.27841 31 32 33 34 35 V V V V V Eigenvalues -- 0.19155 0.19288 0.21765 0.21830 0.22047 1 1 C 1S 0.11896 -0.01551 -0.02424 -0.13154 0.03408 2 1PX -0.02601 -0.00202 -0.00632 0.29661 0.01764 3 1PY -0.29617 0.13807 0.21121 -0.04923 -0.08570 4 1PZ 0.02976 -0.02340 -0.08095 -0.32236 -0.09187 5 2 C 1S -0.08882 0.06283 0.16661 0.06085 -0.07012 6 1PX 0.10726 -0.04878 -0.01044 -0.01103 0.15301 7 1PY -0.27414 0.12578 0.15786 -0.02753 0.02040 8 1PZ 0.02108 0.01591 0.00251 0.04143 0.10078 9 3 C 1S 0.08823 0.06257 -0.16621 0.06150 -0.07101 10 1PX 0.10714 0.04867 -0.01054 0.01077 -0.15404 11 1PY 0.27179 0.12487 -0.15803 -0.02620 0.02192 12 1PZ -0.02068 0.01595 -0.00225 0.04131 0.10074 13 4 C 1S -0.05260 0.02638 -0.11134 0.02994 -0.21330 14 1PX 0.12249 -0.00926 0.40278 -0.02275 0.20100 15 1PY -0.10232 0.04437 -0.02947 -0.07455 0.29106 16 1PZ -0.03924 0.03617 0.06155 -0.04407 0.05450 17 5 C 1S 0.05264 0.02621 0.11141 0.02968 -0.21226 18 1PX 0.12245 0.00893 0.40302 0.02015 -0.20124 19 1PY 0.10125 0.04404 0.02854 -0.07437 0.29274 20 1PZ 0.03865 0.03605 -0.06193 -0.04347 0.05520 21 6 C 1S 0.00014 0.00039 -0.00007 -0.02286 0.25325 22 1PX 0.14330 -0.00023 0.51947 -0.00154 0.00011 23 1PY -0.00021 0.00301 -0.00053 -0.07566 0.41143 24 1PZ 0.00003 0.00497 -0.00009 -0.01286 0.16855 25 7 H 1S 0.11655 -0.07538 -0.12182 -0.26883 -0.04593 26 8 H 1S 0.05052 -0.00402 0.15112 -0.05861 -0.14832 27 9 H 1S 0.15040 0.03149 0.20604 -0.06189 0.23428 28 10 H 1S 0.02149 -0.01832 -0.00835 0.39414 0.08797 29 11 H 1S -0.05062 -0.00388 -0.15143 -0.05773 -0.14796 30 12 H 1S -0.15144 0.03196 -0.20626 -0.06060 0.23445 31 13 H 1S -0.00032 0.01296 -0.00021 -0.07462 0.30557 32 14 C 1S -0.00051 0.02273 0.00055 0.19128 -0.02451 33 1PX -0.08961 0.00024 -0.04174 -0.00022 -0.00052 34 1PY -0.00025 0.06081 0.00001 -0.00165 -0.04689 35 1PZ -0.00077 -0.00699 0.00049 0.15358 -0.03858 36 15 H 1S -0.00062 0.04956 -0.00011 -0.05669 -0.07489 37 16 H 1S 0.00045 -0.09563 -0.00015 -0.06459 0.05064 38 17 C 1S -0.11774 -0.01511 0.02339 -0.13117 0.03545 39 1PX -0.02497 0.00236 -0.00827 -0.29599 -0.01631 40 1PY 0.29391 0.13715 -0.21141 -0.04727 -0.08442 41 1PZ -0.03039 -0.02335 0.07933 -0.32070 -0.08685 42 18 H 1S -0.02083 -0.01834 0.01055 0.39160 0.08219 43 19 H 1S -0.11600 -0.07494 0.12041 -0.26859 -0.04382 44 20 Li 1S -0.00037 -0.15437 -0.00004 -0.01634 0.00308 45 1PX 0.66315 -0.00036 0.02108 -0.00013 -0.00019 46 1PY -0.00155 0.01939 0.00000 0.00019 0.01944 47 1PZ 0.00216 0.92394 -0.00009 -0.03287 0.00729 36 37 38 39 40 V V V V V Eigenvalues -- 0.22076 0.23014 0.23773 0.23915 0.24841 1 1 C 1S 0.11485 -0.23426 0.15325 -0.04384 0.04591 2 1PX -0.11494 -0.03789 0.02640 0.00876 0.01096 3 1PY 0.10273 -0.02388 -0.06419 -0.05854 0.23236 4 1PZ 0.39985 -0.00288 -0.17205 0.05759 -0.00215 5 2 C 1S -0.07213 0.04545 -0.20280 0.17223 0.23174 6 1PX 0.08835 -0.19972 0.29577 -0.11830 -0.07394 7 1PY 0.10026 -0.05116 0.17846 -0.22117 -0.00582 8 1PZ -0.00313 -0.10197 0.19198 -0.10335 -0.06085 9 3 C 1S 0.07164 0.04538 0.20247 0.17250 0.23181 10 1PX 0.08656 0.19940 0.29529 0.11820 0.07421 11 1PY -0.10027 -0.05137 -0.17882 -0.22158 -0.00611 12 1PZ 0.00445 -0.10195 -0.19190 -0.10352 -0.06101 13 4 C 1S 0.09216 -0.20923 0.27917 -0.31269 -0.11985 14 1PX 0.05658 -0.19440 0.04576 0.04554 0.24410 15 1PY 0.10523 0.00938 0.28363 -0.17953 -0.22416 16 1PZ 0.05272 -0.00808 0.05197 -0.03019 -0.00920 17 5 C 1S -0.09486 -0.20922 -0.27885 -0.31317 -0.11971 18 1PX 0.05426 0.19423 0.04567 -0.04576 -0.24439 19 1PY -0.10209 0.00937 -0.28338 -0.17967 -0.22436 20 1PZ -0.05224 -0.00801 -0.05188 -0.03015 -0.00921 21 6 C 1S 0.00148 -0.04015 -0.00023 0.23944 0.29002 22 1PX 0.01541 -0.00016 -0.09968 -0.00010 0.00027 23 1PY 0.00233 -0.03069 -0.00007 0.12298 0.15110 24 1PZ 0.00099 -0.00874 -0.00002 0.02228 0.01382 25 7 H 1S 0.16915 0.18933 -0.17071 0.08425 -0.13087 26 8 H 1S 0.02857 0.18526 0.16719 -0.00756 -0.09732 27 9 H 1S 0.03053 0.27491 0.02902 0.07331 -0.18663 28 10 H 1S -0.46689 0.14591 0.05802 0.00773 -0.10019 29 11 H 1S -0.03049 0.18544 -0.16711 -0.00763 -0.09759 30 12 H 1S -0.02765 0.27488 -0.02887 0.07311 -0.18624 31 13 H 1S 0.00169 -0.02277 0.00008 -0.10548 -0.10031 32 14 C 1S 0.00031 -0.05689 -0.00013 0.10243 -0.11346 33 1PX 0.07302 -0.00023 -0.17485 0.00017 -0.00018 34 1PY -0.00046 -0.31029 -0.00010 0.40368 -0.32907 35 1PZ 0.00021 0.15375 -0.00006 0.02834 0.03665 36 15 H 1S -0.00067 -0.12166 -0.00010 0.26508 -0.11931 37 16 H 1S 0.00029 0.36058 0.00025 -0.39407 0.34009 38 17 C 1S -0.11527 -0.23407 -0.15312 -0.04403 0.04610 39 1PX -0.11660 0.03796 0.02658 -0.00877 -0.01076 40 1PY -0.10403 -0.02381 0.06415 -0.05846 0.23251 41 1PZ -0.40266 -0.00255 0.17216 0.05782 -0.00222 42 18 H 1S 0.47010 0.14551 -0.05817 0.00768 -0.10038 43 19 H 1S -0.17102 0.18937 0.17083 0.08450 -0.13105 44 20 Li 1S -0.00002 -0.04046 0.00001 -0.00862 -0.00249 45 1PX 0.03234 -0.00004 0.02715 0.00000 0.00001 46 1PY 0.00011 -0.01907 -0.00001 -0.00911 -0.00084 47 1PZ 0.00002 0.07730 0.00001 0.00961 -0.01619 41 42 43 44 45 V V V V V Eigenvalues -- 0.25141 0.25241 0.25672 0.26735 0.26946 1 1 C 1S 0.19556 -0.34450 0.32870 0.01160 -0.00447 2 1PX 0.10594 -0.18363 0.14626 0.00294 -0.10609 3 1PY 0.13223 -0.07121 0.08586 -0.04648 -0.00730 4 1PZ -0.03417 0.00373 -0.02323 -0.09358 -0.07844 5 2 C 1S 0.00205 0.07954 0.02623 -0.17243 0.16448 6 1PX -0.11768 0.04498 0.01852 -0.16631 0.22838 7 1PY -0.05290 0.20917 -0.21202 0.01823 0.01457 8 1PZ -0.02997 0.02012 -0.01414 -0.00700 0.05581 9 3 C 1S -0.00206 0.07946 -0.02651 -0.17268 0.16440 10 1PX -0.11749 -0.04491 0.01913 0.16652 -0.22829 11 1PY 0.05248 0.20979 0.21157 0.01791 0.01504 12 1PZ 0.02988 0.02014 0.01399 -0.00706 0.05585 13 4 C 1S 0.22966 0.12932 -0.26510 0.05718 -0.00239 14 1PX 0.01423 0.19278 -0.11211 0.14728 -0.12946 15 1PY -0.30483 -0.05248 0.08485 -0.05062 0.04586 16 1PZ -0.08168 0.03273 -0.00673 0.00621 0.00258 17 5 C 1S -0.22998 0.12895 0.26476 0.05696 -0.00223 18 1PX 0.01508 -0.19300 -0.11199 -0.14739 0.12943 19 1PY 0.30475 -0.05137 -0.08462 -0.05017 0.04569 20 1PZ 0.08153 0.03307 0.00670 0.00629 0.00255 21 6 C 1S 0.00001 0.05863 -0.00003 -0.06923 0.01819 22 1PX -0.32604 -0.00036 0.17058 -0.00003 -0.00010 23 1PY -0.00003 0.09623 -0.00006 0.20571 -0.21277 24 1PZ -0.00003 0.01340 0.00002 0.08665 -0.06780 25 7 H 1S -0.24729 0.34762 -0.31368 -0.03962 0.02535 26 8 H 1S -0.12905 -0.11486 0.02878 0.26326 -0.31070 27 9 H 1S 0.33427 -0.20976 -0.26419 -0.14403 0.09655 28 10 H 1S -0.12942 0.18708 -0.18602 0.05699 0.03782 29 11 H 1S 0.12922 -0.11462 -0.02830 0.26293 -0.31081 30 12 H 1S -0.33391 -0.21043 0.26457 -0.14429 0.09670 31 13 H 1S -0.00027 0.06143 0.00007 0.26756 -0.22586 32 14 C 1S -0.00023 0.08357 -0.00015 -0.35241 -0.38721 33 1PX -0.08094 -0.00027 -0.13247 0.00008 0.00004 34 1PY -0.00023 0.01906 0.00011 0.14661 0.08330 35 1PZ 0.00000 -0.00020 0.00007 0.26939 0.21169 36 15 H 1S -0.00001 -0.04761 0.00016 0.48739 0.43906 37 16 H 1S 0.00041 -0.08678 0.00013 0.18782 0.22466 38 17 C 1S -0.19429 -0.34580 -0.32813 0.01180 -0.00448 39 1PX 0.10514 0.18415 0.14579 -0.00308 0.10610 40 1PY -0.13175 -0.07200 -0.08594 -0.04650 -0.00742 41 1PZ 0.03424 0.00398 0.02326 -0.09358 -0.07847 42 18 H 1S 0.12864 0.18791 0.18579 0.05690 0.03786 43 19 H 1S 0.24587 0.34903 0.31307 -0.03982 0.02530 44 20 Li 1S 0.00008 -0.03497 0.00004 0.00027 -0.00906 45 1PX 0.00592 0.00000 0.00758 0.00000 0.00000 46 1PY 0.00005 -0.02478 0.00002 -0.00297 -0.00157 47 1PZ -0.00004 0.00571 0.00000 0.01226 -0.00919 46 47 V V Eigenvalues -- 0.27210 0.28913 1 1 C 1S 0.02928 0.00957 2 1PX 0.06855 -0.01273 3 1PY -0.06743 0.04051 4 1PZ -0.01043 0.01401 5 2 C 1S -0.36326 0.20419 6 1PX -0.24757 0.07142 7 1PY 0.05029 -0.09522 8 1PZ -0.00961 -0.02774 9 3 C 1S 0.36322 0.20408 10 1PX -0.24762 -0.07153 11 1PY -0.04986 -0.09508 12 1PZ 0.00967 -0.02769 13 4 C 1S -0.00605 -0.00287 14 1PX 0.17882 -0.19738 15 1PY 0.17714 -0.19773 16 1PZ 0.06528 -0.07643 17 5 C 1S 0.00613 -0.00287 18 1PX 0.17848 0.19703 19 1PY -0.17745 -0.19790 20 1PZ -0.06529 -0.07642 21 6 C 1S -0.00008 -0.48880 22 1PX 0.22013 0.00013 23 1PY -0.00001 0.27704 24 1PZ 0.00002 0.12412 25 7 H 1S -0.03817 -0.00382 26 8 H 1S -0.44736 -0.16840 27 9 H 1S -0.00244 -0.01643 28 10 H 1S 0.01587 -0.02192 29 11 H 1S 0.44741 -0.16849 30 12 H 1S 0.00230 -0.01645 31 13 H 1S 0.00018 0.56891 32 14 C 1S -0.00018 0.00762 33 1PX 0.01809 -0.00001 34 1PY 0.00003 -0.02041 35 1PZ 0.00012 -0.02118 36 15 H 1S 0.00021 -0.02774 37 16 H 1S 0.00010 0.00059 38 17 C 1S -0.02933 0.00956 39 1PX 0.06869 0.01278 40 1PY 0.06732 0.04047 41 1PZ 0.01031 0.01399 42 18 H 1S -0.01577 -0.02190 43 19 H 1S 0.03820 -0.00380 44 20 Li 1S -0.00001 -0.00860 45 1PX -0.00759 0.00001 46 1PY 0.00000 0.00617 47 1PZ 0.00001 0.00652 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06984 2 1PX 0.00745 1.03703 3 1PY 0.03820 0.03888 1.00082 4 1PZ 0.00609 -0.06148 -0.00269 1.07383 5 2 C 1S 0.23470 0.13551 -0.46644 0.06631 1.09953 6 1PX -0.19075 -0.00704 0.30866 -0.04961 0.02093 7 1PY 0.38698 0.20589 -0.58422 0.09706 -0.00258 8 1PZ -0.06507 -0.03520 0.08705 0.10270 0.08708 9 3 C 1S -0.00520 -0.00086 0.00669 -0.00568 -0.00232 10 1PX -0.00717 -0.00062 0.00903 -0.00780 0.00297 11 1PY 0.00488 -0.00672 -0.00028 0.00082 -0.00281 12 1PZ -0.01886 0.00829 0.02199 -0.01455 0.00757 13 4 C 1S -0.00154 0.00701 0.00941 -0.00100 0.31004 14 1PX 0.01246 0.00001 -0.00936 0.01110 0.13456 15 1PY -0.00837 -0.01037 0.01480 0.00179 0.45169 16 1PZ -0.01810 0.01804 0.05523 -0.04916 0.19481 17 5 C 1S -0.00241 -0.00045 -0.00089 -0.00293 -0.01387 18 1PX 0.00060 0.00027 -0.00482 0.00230 -0.01203 19 1PY -0.00176 -0.00111 0.00153 -0.00478 0.00265 20 1PZ 0.00137 -0.00842 -0.00736 0.00719 -0.01953 21 6 C 1S -0.01150 -0.00025 0.01108 -0.00325 -0.00640 22 1PX -0.00811 -0.00117 0.01024 -0.00118 -0.01063 23 1PY -0.01418 -0.00063 0.02123 -0.00441 -0.01466 24 1PZ 0.01511 0.00162 -0.03659 0.00981 -0.04119 25 7 H 1S 0.49188 0.60438 0.40039 -0.44758 0.00427 26 8 H 1S -0.00035 0.00331 -0.00145 0.00018 -0.00176 27 9 H 1S -0.00170 -0.00113 0.00391 -0.00163 0.00090 28 10 H 1S 0.50520 -0.09938 0.39287 0.74328 -0.01840 29 11 H 1S -0.01207 0.00615 0.00552 0.00510 0.55382 30 12 H 1S 0.04391 0.01695 -0.07428 0.01158 -0.02322 31 13 H 1S 0.00091 -0.00184 0.00114 -0.00224 0.04650 32 14 C 1S 0.20290 -0.38421 0.00971 -0.22338 -0.00483 33 1PX 0.36111 -0.48923 0.02198 -0.35343 0.00202 34 1PY -0.04683 0.05317 0.07939 0.03804 0.01914 35 1PZ 0.25659 -0.40012 0.01605 -0.16317 0.00426 36 15 H 1S 0.00465 -0.00019 -0.00999 -0.00324 -0.01612 37 16 H 1S -0.01198 0.00479 0.00764 0.00672 0.03662 38 17 C 1S -0.01266 0.01730 -0.00094 -0.01773 -0.00518 39 1PX -0.01730 0.03529 0.00044 0.00705 0.00089 40 1PY -0.00092 -0.00048 -0.00168 -0.01098 0.00669 41 1PZ -0.01774 -0.00704 -0.01097 -0.00007 -0.00568 42 18 H 1S -0.01838 0.01961 -0.00396 0.01597 -0.00565 43 19 H 1S 0.03568 -0.05151 0.00346 -0.02698 0.00419 44 20 Li 1S 0.07083 -0.02274 -0.03709 0.05779 0.12396 45 1PX 0.00434 -0.00051 -0.00634 0.00539 0.01404 46 1PY 0.00441 -0.00354 -0.00420 0.00909 0.00201 47 1PZ -0.00256 0.00183 0.00598 -0.00210 -0.00871 6 7 8 9 10 6 1PX 1.14051 7 1PY 0.00859 0.99983 8 1PZ -0.10489 -0.02106 1.35616 9 3 C 1S -0.00297 -0.00281 0.00758 1.09955 10 1PX -0.02064 -0.00724 0.05237 -0.02090 1.14053 11 1PY 0.00726 0.00656 -0.01573 -0.00252 -0.00874 12 1PZ -0.05236 -0.01571 0.15864 0.08711 0.10490 13 4 C 1S -0.21484 -0.41563 -0.18868 -0.01388 -0.01103 14 1PX 0.05608 -0.17796 -0.17475 0.01203 0.01531 15 1PY -0.22140 -0.41588 -0.37842 0.00264 0.01070 16 1PZ -0.28636 -0.26188 0.64001 -0.01953 -0.05767 17 5 C 1S 0.01104 0.00755 -0.00904 0.31005 0.21420 18 1PX 0.01531 0.00752 -0.02665 -0.13392 0.05675 19 1PY -0.01071 -0.00372 0.03078 0.45190 0.22069 20 1PZ 0.05767 0.01711 -0.16417 0.19477 0.28608 21 6 C 1S 0.03017 0.01167 -0.01894 -0.00640 -0.03015 22 1PX 0.02885 0.02852 0.01273 0.01060 0.02879 23 1PY -0.00993 0.02032 0.09461 -0.01467 0.00995 24 1PZ 0.10066 0.04018 -0.26560 -0.04121 -0.10067 25 7 H 1S -0.00445 0.00971 0.00655 0.00419 0.00876 26 8 H 1S 0.00181 0.00193 -0.00428 0.55383 -0.78687 27 9 H 1S -0.00340 0.00186 0.01864 -0.02322 -0.00719 28 10 H 1S 0.02081 -0.01365 -0.02157 -0.00566 -0.00861 29 11 H 1S 0.78692 0.00224 0.19472 -0.00176 -0.00180 30 12 H 1S 0.00722 0.01226 0.02551 0.00090 0.00341 31 13 H 1S -0.03058 -0.04999 -0.01063 0.04650 0.03052 32 14 C 1S 0.01463 -0.00414 0.01251 -0.00483 -0.01464 33 1PX 0.01721 -0.01343 0.00571 -0.00199 0.01727 34 1PY -0.00307 0.01962 -0.00051 0.01915 0.00309 35 1PZ 0.01158 -0.00877 0.00227 0.00425 -0.01160 36 15 H 1S 0.00848 -0.02392 -0.00166 -0.01612 -0.00851 37 16 H 1S -0.02659 0.04709 -0.00709 0.03663 0.02667 38 17 C 1S 0.00716 0.00489 -0.01886 0.23466 0.19129 39 1PX -0.00063 0.00674 -0.00826 -0.13606 -0.00770 40 1PY -0.00903 -0.00028 0.02200 -0.46623 -0.30946 41 1PZ 0.00780 0.00081 -0.01456 0.06650 0.04987 42 18 H 1S 0.00860 0.00279 -0.02620 -0.01840 -0.02082 43 19 H 1S -0.00876 -0.00445 0.02661 0.00428 0.00446 44 20 Li 1S -0.10896 -0.01839 0.17537 0.12398 0.10898 45 1PX -0.02280 -0.00452 0.03494 -0.01404 -0.02280 46 1PY -0.00418 0.00556 0.00474 0.00203 0.00422 47 1PZ 0.01924 0.00308 -0.01850 -0.00871 -0.01924 11 12 13 14 15 11 1PY 0.99985 12 1PZ -0.02108 1.35610 13 4 C 1S 0.00757 -0.00904 1.09299 14 1PX -0.00754 0.02665 0.03200 0.97855 15 1PY -0.00371 0.03078 -0.03326 -0.05372 0.98346 16 1PZ 0.01713 -0.16416 -0.01667 0.01582 0.01288 17 5 C 1S -0.41599 -0.18861 0.00081 0.01342 -0.00851 18 1PX 0.17733 0.17436 -0.01343 0.02605 0.00032 19 1PY -0.41658 -0.37847 -0.00849 -0.00035 0.00299 20 1PZ -0.26207 0.64004 -0.00883 -0.01103 -0.00410 21 6 C 1S 0.01170 -0.01894 0.29653 -0.47531 -0.12040 22 1PX -0.02853 -0.01268 0.43391 -0.50985 -0.16951 23 1PY 0.02037 0.09459 0.22977 -0.28590 0.05242 24 1PZ 0.04025 -0.26559 0.06829 -0.13660 -0.12391 25 7 H 1S -0.00445 0.02661 0.02223 -0.00612 0.00659 26 8 H 1S 0.00347 0.19487 0.00087 0.00066 -0.00049 27 9 H 1S 0.01230 0.02551 0.04582 -0.05813 -0.00725 28 10 H 1S 0.00280 -0.02622 0.02430 0.02316 0.04951 29 11 H 1S 0.00193 -0.00428 -0.01293 0.01388 0.00518 30 12 H 1S 0.00186 0.01863 0.54057 0.56254 -0.59966 31 13 H 1S -0.05004 -0.01060 -0.01139 -0.00441 -0.01270 32 14 C 1S -0.00412 0.01250 -0.01821 -0.00121 -0.01613 33 1PX 0.01345 -0.00571 -0.01460 -0.00748 -0.02122 34 1PY 0.01961 -0.00050 0.00844 0.00185 0.00291 35 1PZ -0.00875 0.00229 -0.00472 -0.00661 -0.00933 36 15 H 1S -0.02389 -0.00164 0.00482 -0.00669 0.01091 37 16 H 1S 0.04707 -0.00711 0.00600 -0.00012 0.00461 38 17 C 1S 0.38667 -0.06524 -0.00241 -0.00060 -0.00176 39 1PX -0.20655 0.03540 0.00046 0.00028 0.00111 40 1PY -0.58349 0.08731 -0.00089 0.00482 0.00152 41 1PZ 0.09727 0.10259 -0.00293 -0.00231 -0.00478 42 18 H 1S -0.01362 -0.02154 -0.00207 -0.00111 -0.00317 43 19 H 1S 0.00971 0.00653 -0.00167 0.00232 0.00233 44 20 Li 1S -0.01850 0.17539 0.08503 -0.04715 0.01098 45 1PX 0.00455 -0.03495 0.00549 -0.00674 -0.00005 46 1PY 0.00555 0.00479 -0.00362 0.00515 0.00001 47 1PZ 0.00310 -0.01850 -0.00580 0.00848 -0.00462 16 17 18 19 20 16 1PZ 0.83121 17 5 C 1S -0.00883 1.09300 18 1PX 0.01103 -0.03206 0.97868 19 1PY -0.00410 -0.03323 0.05371 0.98332 20 1PZ 0.04851 -0.01666 -0.01585 0.01285 0.83121 21 6 C 1S -0.08532 0.29652 0.47513 -0.12101 -0.08543 22 1PX -0.13262 -0.43360 -0.50924 0.17022 0.13261 23 1PY -0.20405 0.23028 0.28654 0.05181 -0.20425 24 1PZ 0.48585 0.06840 0.13667 -0.12406 0.48580 25 7 H 1S 0.08393 -0.00167 -0.00232 0.00233 -0.01900 26 8 H 1S 0.00393 -0.01293 -0.01387 0.00519 -0.01354 27 9 H 1S -0.03252 0.54059 -0.56331 -0.59894 -0.04862 28 10 H 1S -0.05875 -0.00207 0.00111 -0.00317 0.01750 29 11 H 1S -0.01351 0.00086 -0.00066 -0.00048 0.00393 30 12 H 1S -0.04885 0.04582 0.05812 -0.00733 -0.03252 31 13 H 1S -0.01644 -0.01139 0.00438 -0.01270 -0.01645 32 14 C 1S 0.00488 -0.01820 0.00119 -0.01612 0.00484 33 1PX 0.01608 0.01461 -0.00745 0.02122 -0.01607 34 1PY -0.00874 0.00841 -0.00183 0.00288 -0.00872 35 1PZ -0.00476 -0.00472 0.00659 -0.00932 -0.00480 36 15 H 1S -0.01190 0.00481 0.00669 0.01088 -0.01188 37 16 H 1S -0.00810 0.00599 0.00012 0.00460 -0.00810 38 17 C 1S 0.00137 -0.00153 -0.01247 -0.00835 -0.01809 39 1PX 0.00841 -0.00699 0.00003 0.01039 -0.01797 40 1PY -0.00737 0.00942 0.00939 0.01478 0.05525 41 1PZ 0.00721 -0.00099 -0.01112 0.00180 -0.04919 42 18 H 1S 0.01749 0.02432 -0.02311 0.04954 -0.05871 43 19 H 1S -0.01900 0.02221 0.00616 0.00656 0.08394 44 20 Li 1S 0.11515 0.08504 0.04720 0.01092 0.11518 45 1PX 0.03207 -0.00550 -0.00675 0.00005 -0.03209 46 1PY -0.00865 -0.00362 -0.00514 0.00002 -0.00860 47 1PZ -0.01624 -0.00580 -0.00850 -0.00461 -0.01624 21 22 23 24 25 21 6 C 1S 1.08224 22 1PX -0.00004 0.99216 23 1PY -0.06440 0.00008 1.15194 24 1PZ 0.02581 -0.00001 -0.10707 1.42287 25 7 H 1S -0.00105 -0.00197 0.01084 -0.03409 0.87358 26 8 H 1S 0.04831 -0.05834 0.03458 0.00807 0.00400 27 9 H 1S -0.02639 0.01449 -0.00505 -0.02167 0.00166 28 10 H 1S 0.00045 -0.00006 -0.01226 0.02898 0.02010 29 11 H 1S 0.04831 0.05838 0.03451 0.00805 -0.01385 30 12 H 1S -0.02639 -0.01449 -0.00504 -0.02165 -0.00305 31 13 H 1S 0.54954 -0.00049 -0.75934 -0.28553 0.00332 32 14 C 1S -0.00456 0.00000 -0.00009 0.00138 -0.00640 33 1PX 0.00000 0.00834 0.00000 -0.00002 0.00679 34 1PY 0.00450 0.00000 -0.00139 -0.00277 -0.00113 35 1PZ 0.00892 0.00001 0.01673 -0.01825 -0.00785 36 15 H 1S 0.00783 0.00001 0.01909 -0.01869 0.00831 37 16 H 1S 0.00097 0.00000 -0.00172 0.00754 -0.01741 38 17 C 1S -0.01151 0.00810 -0.01420 0.01511 0.03567 39 1PX 0.00027 -0.00119 0.00066 -0.00166 0.05151 40 1PY 0.01108 -0.01024 0.02125 -0.03659 0.00338 41 1PZ -0.00325 0.00119 -0.00442 0.00984 -0.02696 42 18 H 1S 0.00045 0.00005 -0.01225 0.02896 0.00096 43 19 H 1S -0.00105 0.00197 0.01084 -0.03410 -0.00582 44 20 Li 1S 0.07404 0.00003 0.04336 0.01846 0.00043 45 1PX 0.00000 0.00160 0.00000 -0.00001 -0.00038 46 1PY -0.00589 0.00000 0.00019 -0.02285 -0.00452 47 1PZ -0.00428 0.00000 -0.00694 -0.00713 0.00093 26 27 28 29 30 26 8 H 1S 0.85228 27 9 H 1S -0.02723 0.90130 28 10 H 1S -0.00260 -0.00232 0.91110 29 11 H 1S -0.00139 0.00690 0.00854 0.85227 30 12 H 1S 0.00690 -0.01181 -0.01094 -0.02723 0.90130 31 13 H 1S -0.00628 -0.02382 0.00307 -0.00628 -0.02383 32 14 C 1S 0.03605 0.00596 -0.00200 0.03605 0.00596 33 1PX -0.04772 -0.00086 -0.01979 0.04769 0.00086 34 1PY -0.00881 -0.00368 -0.00902 -0.00887 -0.00369 35 1PZ 0.03377 -0.00142 -0.01932 0.03379 -0.00142 36 15 H 1S 0.00733 0.00047 0.06066 0.00733 0.00048 37 16 H 1S -0.00875 0.00291 0.00950 -0.00875 0.00291 38 17 C 1S -0.01207 0.04391 -0.01839 -0.00035 -0.00169 39 1PX -0.00617 -0.01704 -0.01963 -0.00332 0.00114 40 1PY 0.00552 -0.07427 -0.00393 -0.00144 0.00390 41 1PZ 0.00510 0.01160 0.01598 0.00018 -0.00164 42 18 H 1S 0.00851 -0.01095 0.02693 -0.00260 -0.00232 43 19 H 1S -0.01383 -0.00304 0.00096 0.00400 0.00166 44 20 Li 1S 0.01867 0.01643 0.05106 0.01867 0.01642 45 1PX 0.00331 0.00139 0.00091 -0.00331 -0.00139 46 1PY -0.00127 0.00222 0.00651 -0.00126 0.00222 47 1PZ 0.00554 0.00352 0.00085 0.00554 0.00352 31 32 33 34 35 31 13 H 1S 0.83934 32 14 C 1S -0.00027 1.08899 33 1PX 0.00000 0.00001 0.97068 34 1PY -0.00354 0.00014 0.00011 1.15236 35 1PZ -0.00529 -0.04346 0.00000 0.04503 1.07628 36 15 H 1S 0.00356 0.49901 -0.00031 -0.61123 -0.57923 37 16 H 1S -0.00222 0.50738 0.00056 0.75706 -0.37971 38 17 C 1S 0.00092 0.20291 -0.36127 -0.04636 0.25648 39 1PX 0.00185 0.38431 -0.48959 -0.05243 0.40004 40 1PY 0.00114 0.00916 -0.02118 0.07952 0.01548 41 1PZ -0.00224 -0.22322 0.35334 0.03755 -0.16289 42 18 H 1S 0.00307 -0.00200 0.01978 -0.00906 -0.01931 43 19 H 1S 0.00332 -0.00640 -0.00680 -0.00111 -0.00786 44 20 Li 1S 0.01171 0.03676 -0.00001 -0.01971 0.02155 45 1PX 0.00000 0.00000 -0.00003 0.00000 0.00000 46 1PY 0.00271 0.00081 0.00000 -0.00062 0.00156 47 1PZ 0.00296 -0.00062 0.00000 0.00075 -0.00195 36 37 38 39 40 36 15 H 1S 0.82741 37 16 H 1S 0.02481 0.88100 38 17 C 1S 0.00466 -0.01199 1.06986 39 1PX 0.00019 -0.00478 -0.00742 1.03687 40 1PY -0.01000 0.00766 0.03823 -0.03892 1.00092 41 1PZ -0.00324 0.00672 0.00608 0.06147 -0.00271 42 18 H 1S 0.06067 0.00947 0.50521 0.09950 0.39312 43 19 H 1S 0.00829 -0.01740 0.49188 -0.60376 0.40082 44 20 Li 1S 0.01880 0.00500 0.07079 0.02265 -0.03710 45 1PX 0.00000 0.00000 -0.00433 -0.00049 0.00634 46 1PY 0.00064 0.00030 0.00441 0.00353 -0.00421 47 1PZ 0.00072 0.00000 -0.00256 -0.00182 0.00598 41 42 43 44 45 41 1PZ 1.07387 42 18 H 1S 0.74314 0.91108 43 19 H 1S -0.44804 0.02005 0.87357 44 20 Li 1S 0.05775 0.05099 0.00045 0.10548 45 1PX -0.00537 -0.00090 0.00037 0.00000 0.00317 46 1PY 0.00909 0.00649 -0.00451 0.00100 0.00000 47 1PZ -0.00210 0.00086 0.00093 -0.01061 0.00000 46 47 46 1PY 0.00068 47 1PZ 0.00007 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06984 2 1PX 0.00000 1.03703 3 1PY 0.00000 0.00000 1.00082 4 1PZ 0.00000 0.00000 0.00000 1.07383 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.14051 7 1PY 0.00000 0.99983 8 1PZ 0.00000 0.00000 1.35616 9 3 C 1S 0.00000 0.00000 0.00000 1.09955 10 1PX 0.00000 0.00000 0.00000 0.00000 1.14053 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99985 12 1PZ 0.00000 1.35610 13 4 C 1S 0.00000 0.00000 1.09299 14 1PX 0.00000 0.00000 0.00000 0.97855 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98346 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.83121 17 5 C 1S 0.00000 1.09300 18 1PX 0.00000 0.00000 0.97868 19 1PY 0.00000 0.00000 0.00000 0.98332 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.83121 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08224 22 1PX 0.00000 0.99216 23 1PY 0.00000 0.00000 1.15194 24 1PZ 0.00000 0.00000 0.00000 1.42287 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87358 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85228 27 9 H 1S 0.00000 0.90130 28 10 H 1S 0.00000 0.00000 0.91110 29 11 H 1S 0.00000 0.00000 0.00000 0.85227 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.90130 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.83934 32 14 C 1S 0.00000 1.08899 33 1PX 0.00000 0.00000 0.97068 34 1PY 0.00000 0.00000 0.00000 1.15236 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.82741 37 16 H 1S 0.00000 0.88100 38 17 C 1S 0.00000 0.00000 1.06986 39 1PX 0.00000 0.00000 0.00000 1.03687 40 1PY 0.00000 0.00000 0.00000 0.00000 1.00092 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.07387 42 18 H 1S 0.00000 0.91108 43 19 H 1S 0.00000 0.00000 0.87357 44 20 Li 1S 0.00000 0.00000 0.00000 0.10548 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00317 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00068 47 1PZ 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.06984 2 1PX 1.03703 3 1PY 1.00082 4 1PZ 1.07383 5 2 C 1S 1.09953 6 1PX 1.14051 7 1PY 0.99983 8 1PZ 1.35616 9 3 C 1S 1.09955 10 1PX 1.14053 11 1PY 0.99985 12 1PZ 1.35610 13 4 C 1S 1.09299 14 1PX 0.97855 15 1PY 0.98346 16 1PZ 0.83121 17 5 C 1S 1.09300 18 1PX 0.97868 19 1PY 0.98332 20 1PZ 0.83121 21 6 C 1S 1.08224 22 1PX 0.99216 23 1PY 1.15194 24 1PZ 1.42287 25 7 H 1S 0.87358 26 8 H 1S 0.85228 27 9 H 1S 0.90130 28 10 H 1S 0.91110 29 11 H 1S 0.85227 30 12 H 1S 0.90130 31 13 H 1S 0.83934 32 14 C 1S 1.08899 33 1PX 0.97068 34 1PY 1.15236 35 1PZ 1.07628 36 15 H 1S 0.82741 37 16 H 1S 0.88100 38 17 C 1S 1.06986 39 1PX 1.03687 40 1PY 1.00092 41 1PZ 1.07387 42 18 H 1S 0.91108 43 19 H 1S 0.87357 44 20 Li 1S 0.10548 45 1PX 0.00317 46 1PY 0.00068 47 1PZ 0.00141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.596032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.596034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.886205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.886210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.649209 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873583 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901296 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911098 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901304 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839336 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.288309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827411 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.881001 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.181521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911075 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.873575 0.000000 20 Li 0.000000 0.110729 Mulliken charges: 1 1 C -0.181522 2 C -0.596032 3 C -0.596034 4 C 0.113795 5 C 0.113790 6 C -0.649209 7 H 0.126417 8 H 0.147724 9 H 0.098704 10 H 0.088902 11 H 0.147725 12 H 0.098696 13 H 0.160664 14 C -0.288309 15 H 0.172589 16 H 0.118999 17 C -0.181521 18 H 0.088925 19 H 0.126425 20 Li 0.889271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033797 2 C -0.448307 3 C -0.448310 4 C 0.212491 5 C 0.212494 6 C -0.488545 14 C 0.003279 17 C 0.033829 20 Li 0.889271 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.6737 Z= 5.6628 Tot= 5.7028 N-N= 2.170513565354D+02 E-N=-3.808916058461D+02 KE=-2.748219569198D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.047667 -1.112792 2 O -0.962901 -1.018358 3 O -0.956973 -1.013902 4 O -0.866428 -0.899857 5 O -0.829039 -0.884124 6 O -0.725453 -0.769848 7 O -0.675172 -0.709393 8 O -0.610646 -0.638393 9 O -0.584885 -0.621695 10 O -0.535649 -0.556599 11 O -0.520902 -0.558335 12 O -0.507620 -0.516732 13 O -0.497988 -0.553715 14 O -0.482341 -0.489911 15 O -0.432482 -0.481062 16 O -0.416671 -0.454132 17 O -0.411560 -0.452328 18 O -0.401309 -0.448013 19 O -0.393604 -0.423985 20 O -0.391658 -0.435064 21 O -0.329575 -0.379714 22 O -0.246840 -0.323146 23 V 0.042963 -0.270369 24 V 0.097898 -0.221483 25 V 0.107648 -0.211550 26 V 0.172960 -0.190800 27 V 0.179261 -0.189938 28 V 0.186692 0.442408 29 V 0.189435 0.218497 30 V 0.190049 -0.029341 31 V 0.191547 0.135115 32 V 0.192883 0.446814 33 V 0.217651 -0.184960 34 V 0.218304 -0.237819 35 V 0.220469 -0.215745 36 V 0.220759 -0.232081 37 V 0.230144 -0.240719 38 V 0.237731 -0.190360 39 V 0.239154 -0.220737 40 V 0.248408 -0.212537 41 V 0.251413 -0.212085 42 V 0.252406 -0.230774 43 V 0.256724 -0.225453 44 V 0.267351 -0.242304 45 V 0.269459 -0.236209 46 V 0.272103 -0.216219 47 V 0.289127 -0.213537 Total kinetic energy from orbitals=-2.748219569198D+01 1|1| IMPERIAL COLLEGE-CHWS-149|FOpt|RPM6|ZDO|C8H11Li1|AMS1015|12-Feb-2 018|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=fu ll gfprint||Title Card Required||0,1|C,1.6456928665,-0.0989188894,0.49 22782755|C,1.3441846232,1.3547676488,0.2918159619|C,-1.7111619937,-0.5 714972789,0.2462361651|C,0.2708050136,2.0945993039,0.7123550676|C,-1.9 252050621,0.7102565558,0.6794014841|C,-1.0944991052,1.8211407942,0.919 7423505|H,2.6079135604,-0.1460428128,1.0576559257|H,-2.5945567221,-1.1 422776643,-0.0417813768|H,-2.9985016696,0.9824444618,0.750251665|H,1.8 806645657,-0.6130873068,-0.4615620792|H,2.2458018413,1.909729309,0.030 5247594|H,0.4863019614,3.1792198132,0.8026390745|H,-1.6416288344,2.679 5786253,1.3202580423|C,0.606295495,-0.8850857375,1.2971903|H,0.1812081 433,-0.2293389882,2.0896972772|H,1.1154674111,-1.7053106605,1.83875648 86|C,-0.5339609029,-1.4730685287,0.4603468555|H,-0.1512246884,-1.89456 10645,-0.4911465139|H,-0.9183731445,-2.3685194588,1.0064367096|Li,-0.3 019121887,0.6149412781,-1.2322723526||Version=EM64W-G09RevD.01|State=1 -A|HF=0.0370935|RMSD=4.682e-009|RMSF=1.194e-005|Dipole=0.1662012,-0.21 11467,-2.2274904|PG=C01 [X(C8H11Li1)]||@ CONTRAIWISE...CONTINUED TWEEDLEDEE, IF IT WAS SO, IT MIGHT BE, AND IF IT WERE SO, IT WOULD BE..... BUT AS IT ISN'T, IT AIN'T.... THAT'S LOGIC..... ALICE THROUGH THE LOOKING GLASS Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 17:00:43 2018. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_PM6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,1.6456928665,-0.0989188894,0.4922782755 C,0,1.3441846232,1.3547676488,0.2918159619 C,0,-1.7111619937,-0.5714972789,0.2462361651 C,0,0.2708050136,2.0945993039,0.7123550676 C,0,-1.9252050621,0.7102565558,0.6794014841 C,0,-1.0944991052,1.8211407942,0.9197423505 H,0,2.6079135604,-0.1460428128,1.0576559257 H,0,-2.5945567221,-1.1422776643,-0.0417813768 H,0,-2.9985016696,0.9824444618,0.750251665 H,0,1.8806645657,-0.6130873068,-0.4615620792 H,0,2.2458018413,1.909729309,0.0305247594 H,0,0.4863019614,3.1792198132,0.8026390745 H,0,-1.6416288344,2.6795786253,1.3202580423 C,0,0.606295495,-0.8850857375,1.2971903 H,0,0.1812081433,-0.2293389882,2.0896972772 H,0,1.1154674111,-1.7053106605,1.8387564886 C,0,-0.5339609029,-1.4730685287,0.4603468555 H,0,-0.1512246884,-1.8945610645,-0.4911465139 H,0,-0.9183731445,-2.3685194588,1.0064367096 Li,0,-0.3019121887,0.6149412781,-1.2322723526 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4981 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.117 calculate D2E/DX2 analytically ! ! R3 R(1,10) 1.1088 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.5318 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.3698 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0905 calculate D2E/DX2 analytically ! ! R7 R(2,20) 2.3622 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.3698 calculate D2E/DX2 analytically ! ! R9 R(3,8) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(3,17) 1.4982 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.4078 calculate D2E/DX2 analytically ! ! R12 R(4,12) 1.1095 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.4078 calculate D2E/DX2 analytically ! ! R14 R(5,9) 1.1095 calculate D2E/DX2 analytically ! ! R15 R(6,13) 1.0939 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.113 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1069 calculate D2E/DX2 analytically ! ! R18 R(14,17) 1.5317 calculate D2E/DX2 analytically ! ! R19 R(17,18) 1.1088 calculate D2E/DX2 analytically ! ! R20 R(17,19) 1.1171 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 106.3816 calculate D2E/DX2 analytically ! ! A2 A(2,1,10) 112.1799 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 115.5803 calculate D2E/DX2 analytically ! ! A4 A(7,1,10) 103.4917 calculate D2E/DX2 analytically ! ! A5 A(7,1,14) 107.2716 calculate D2E/DX2 analytically ! ! A6 A(10,1,14) 110.9681 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 129.8454 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 111.0685 calculate D2E/DX2 analytically ! ! A9 A(1,2,20) 85.5651 calculate D2E/DX2 analytically ! ! A10 A(4,2,11) 116.5246 calculate D2E/DX2 analytically ! ! A11 A(4,2,20) 79.6991 calculate D2E/DX2 analytically ! ! A12 A(11,2,20) 125.5178 calculate D2E/DX2 analytically ! ! A13 A(5,3,8) 116.5334 calculate D2E/DX2 analytically ! ! A14 A(5,3,17) 129.8438 calculate D2E/DX2 analytically ! ! A15 A(8,3,17) 111.0577 calculate D2E/DX2 analytically ! ! A16 A(2,4,6) 134.449 calculate D2E/DX2 analytically ! ! A17 A(2,4,12) 113.6266 calculate D2E/DX2 analytically ! ! A18 A(6,4,12) 111.4859 calculate D2E/DX2 analytically ! ! A19 A(3,5,6) 134.4396 calculate D2E/DX2 analytically ! ! A20 A(3,5,9) 113.6343 calculate D2E/DX2 analytically ! ! A21 A(6,5,9) 111.4889 calculate D2E/DX2 analytically ! ! A22 A(4,6,5) 134.4591 calculate D2E/DX2 analytically ! ! A23 A(4,6,13) 112.7409 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 112.7433 calculate D2E/DX2 analytically ! ! A25 A(1,14,15) 109.326 calculate D2E/DX2 analytically ! ! A26 A(1,14,16) 108.9818 calculate D2E/DX2 analytically ! ! A27 A(1,14,17) 114.5234 calculate D2E/DX2 analytically ! ! A28 A(15,14,16) 105.3004 calculate D2E/DX2 analytically ! ! A29 A(15,14,17) 109.3212 calculate D2E/DX2 analytically ! ! A30 A(16,14,17) 108.9821 calculate D2E/DX2 analytically ! ! A31 A(3,17,14) 115.5955 calculate D2E/DX2 analytically ! ! A32 A(3,17,18) 112.1692 calculate D2E/DX2 analytically ! ! A33 A(3,17,19) 106.3714 calculate D2E/DX2 analytically ! ! A34 A(14,17,18) 110.964 calculate D2E/DX2 analytically ! ! A35 A(14,17,19) 107.2659 calculate D2E/DX2 analytically ! ! A36 A(18,17,19) 103.5073 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,4) -119.4085 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,11) 41.4671 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,20) 167.9487 calculate D2E/DX2 analytically ! ! D4 D(10,1,2,4) 128.1057 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,11) -71.0187 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,20) 55.4629 calculate D2E/DX2 analytically ! ! D7 D(14,1,2,4) -0.4735 calculate D2E/DX2 analytically ! ! D8 D(14,1,2,11) 160.4021 calculate D2E/DX2 analytically ! ! D9 D(14,1,2,20) -73.1163 calculate D2E/DX2 analytically ! ! D10 D(2,1,14,15) -35.122 calculate D2E/DX2 analytically ! ! D11 D(2,1,14,16) -149.7264 calculate D2E/DX2 analytically ! ! D12 D(2,1,14,17) 87.9289 calculate D2E/DX2 analytically ! ! D13 D(7,1,14,15) 83.3211 calculate D2E/DX2 analytically ! ! D14 D(7,1,14,16) -31.2833 calculate D2E/DX2 analytically ! ! D15 D(7,1,14,17) -153.628 calculate D2E/DX2 analytically ! ! D16 D(10,1,14,15) -164.2955 calculate D2E/DX2 analytically ! ! D17 D(10,1,14,16) 81.1001 calculate D2E/DX2 analytically ! ! D18 D(10,1,14,17) -41.2447 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,6) -32.61 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,12) 155.8457 calculate D2E/DX2 analytically ! ! D21 D(11,2,4,6) 167.3695 calculate D2E/DX2 analytically ! ! D22 D(11,2,4,12) -4.1748 calculate D2E/DX2 analytically ! ! D23 D(20,2,4,6) 42.6735 calculate D2E/DX2 analytically ! ! D24 D(20,2,4,12) -128.8708 calculate D2E/DX2 analytically ! ! D25 D(8,3,5,6) -167.3857 calculate D2E/DX2 analytically ! ! D26 D(8,3,5,9) 4.1712 calculate D2E/DX2 analytically ! ! D27 D(17,3,5,6) 32.6093 calculate D2E/DX2 analytically ! ! D28 D(17,3,5,9) -155.8338 calculate D2E/DX2 analytically ! ! D29 D(5,3,17,14) 0.4265 calculate D2E/DX2 analytically ! ! D30 D(5,3,17,18) -128.1506 calculate D2E/DX2 analytically ! ! D31 D(5,3,17,19) 119.3561 calculate D2E/DX2 analytically ! ! D32 D(8,3,17,14) -160.4373 calculate D2E/DX2 analytically ! ! D33 D(8,3,17,18) 70.9856 calculate D2E/DX2 analytically ! ! D34 D(8,3,17,19) -41.5077 calculate D2E/DX2 analytically ! ! D35 D(2,4,6,5) -6.0488 calculate D2E/DX2 analytically ! ! D36 D(2,4,6,13) 176.968 calculate D2E/DX2 analytically ! ! D37 D(12,4,6,5) 165.6266 calculate D2E/DX2 analytically ! ! D38 D(12,4,6,13) -11.3566 calculate D2E/DX2 analytically ! ! D39 D(3,5,6,4) 6.0665 calculate D2E/DX2 analytically ! ! D40 D(3,5,6,13) -176.9503 calculate D2E/DX2 analytically ! ! D41 D(9,5,6,4) -165.6217 calculate D2E/DX2 analytically ! ! D42 D(9,5,6,13) 11.3615 calculate D2E/DX2 analytically ! ! D43 D(1,14,17,3) -87.8987 calculate D2E/DX2 analytically ! ! D44 D(1,14,17,18) 41.2693 calculate D2E/DX2 analytically ! ! D45 D(1,14,17,19) 153.6659 calculate D2E/DX2 analytically ! ! D46 D(15,14,17,3) 35.1547 calculate D2E/DX2 analytically ! ! D47 D(15,14,17,18) 164.3228 calculate D2E/DX2 analytically ! ! D48 D(15,14,17,19) -83.2806 calculate D2E/DX2 analytically ! ! D49 D(16,14,17,3) 149.7567 calculate D2E/DX2 analytically ! ! D50 D(16,14,17,18) -81.0752 calculate D2E/DX2 analytically ! ! D51 D(16,14,17,19) 31.3214 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.645693 -0.098919 0.492278 2 6 0 1.344185 1.354768 0.291816 3 6 0 -1.711162 -0.571497 0.246236 4 6 0 0.270805 2.094599 0.712355 5 6 0 -1.925205 0.710257 0.679401 6 6 0 -1.094499 1.821141 0.919742 7 1 0 2.607914 -0.146043 1.057656 8 1 0 -2.594557 -1.142278 -0.041781 9 1 0 -2.998502 0.982444 0.750252 10 1 0 1.880665 -0.613087 -0.461562 11 1 0 2.245802 1.909729 0.030525 12 1 0 0.486302 3.179220 0.802639 13 1 0 -1.641629 2.679579 1.320258 14 6 0 0.606295 -0.885086 1.297190 15 1 0 0.181208 -0.229339 2.089697 16 1 0 1.115467 -1.705311 1.838756 17 6 0 -0.533961 -1.473069 0.460347 18 1 0 -0.151225 -1.894561 -0.491147 19 1 0 -0.918373 -2.368519 1.006437 20 3 0 -0.301912 0.614941 -1.232272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498098 0.000000 3 C 3.398874 3.612162 0.000000 4 C 2.598129 1.369798 3.354628 0.000000 5 C 3.666209 3.354777 1.369795 2.596142 0.000000 6 C 3.373130 2.561049 2.560977 1.407780 1.407800 7 H 1.117023 2.106170 4.415181 3.256038 4.628768 8 H 4.399265 4.675490 1.090473 4.388211 2.097622 9 H 4.775399 4.382660 2.079906 3.453504 1.109537 10 H 1.108780 2.174360 3.661137 3.361740 4.187801 11 H 2.146629 1.090490 4.675530 2.097542 4.388288 12 H 3.490946 2.079791 4.382501 1.109501 3.453452 13 H 4.383159 3.424602 3.424595 2.090251 2.090297 14 C 1.531760 2.563630 2.563874 3.055014 3.055368 15 H 2.171053 2.663510 2.663923 2.702922 2.703470 16 H 2.162091 3.436483 3.436784 4.052351 4.052747 17 C 2.576858 3.398896 1.498158 3.665980 2.598164 18 H 2.724035 3.661614 2.174313 4.188069 3.361884 19 H 3.462641 4.415056 2.106112 4.628181 3.255691 20 Li 2.697561 2.362165 2.362120 2.509775 2.509713 6 7 8 9 10 6 C 0.000000 7 H 4.194841 0.000000 8 H 3.457824 5.409893 0.000000 9 H 2.087430 5.727117 2.303244 0.000000 10 H 4.084736 1.747869 4.525910 5.274512 0.000000 11 H 3.457769 2.326440 5.722678 5.374066 2.596166 12 H 2.087349 3.952675 5.374019 4.119760 4.233680 13 H 1.093928 5.109962 4.167710 2.246392 5.140339 14 C 3.218514 2.147099 3.479145 4.096507 2.188883 15 H 2.683410 2.638361 3.616840 3.656923 3.089391 16 H 4.261971 2.295393 4.197345 5.033251 2.658937 17 C 3.372990 3.462535 2.146535 3.491067 2.723949 18 H 4.084950 3.615100 2.595714 4.233818 2.402420 19 H 4.194257 4.168540 2.326375 3.952407 3.615408 20 Li 2.591193 3.780206 3.124309 3.367054 2.620246 11 12 13 14 15 11 H 0.000000 12 H 2.302956 0.000000 13 H 4.167517 2.246255 0.000000 14 C 3.478996 4.096042 4.214324 0.000000 15 H 3.616400 3.656210 3.518035 1.113001 0.000000 16 H 4.197127 5.032696 5.205543 1.106941 1.764739 17 C 4.399449 4.775132 4.383019 1.531736 2.170970 18 H 4.526644 5.274806 5.140549 2.188841 3.089374 19 H 5.409974 5.726435 5.109293 2.147028 2.637921 20 Li 3.124417 3.367146 3.545840 3.077841 3.461459 16 17 18 19 20 16 H 0.000000 17 C 2.162074 0.000000 18 H 2.658716 1.108820 0.000000 19 H 2.295454 1.117058 1.748116 0.000000 20 Li 4.101677 2.697886 2.620988 3.780593 0.000000 Stoichiometry C8H11Li Framework group C1[X(C8H11Li)] Deg. of freedom 54 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.289311 1.314247 0.086543 2 6 0 1.806043 -0.076798 0.292161 3 6 0 -1.806119 -0.074391 0.292301 4 6 0 1.297148 -1.274322 -0.135986 5 6 0 -1.298993 -1.272717 -0.135691 6 6 0 -0.001244 -1.770049 -0.360211 7 1 0 2.085557 1.867294 -0.468320 8 1 0 -2.861335 -0.062254 0.567078 9 1 0 -2.061334 -2.074783 -0.216924 10 1 0 1.202244 1.873622 1.039911 11 1 0 2.861342 -0.066378 0.566760 12 1 0 2.058425 -2.077321 -0.217486 13 1 0 -0.001893 -2.787612 -0.761763 14 6 0 0.001096 1.426623 -0.734530 15 1 0 0.000677 0.645993 -1.527870 16 1 0 0.001832 2.392548 -1.275185 17 6 0 -1.287546 1.315941 0.086059 18 1 0 -1.200175 1.875608 1.039275 19 1 0 -2.082982 1.869484 -0.469540 20 3 0 -0.000178 -0.329132 1.793399 --------------------------------------------------------------------- Rotational constants (GHZ): 2.2851167 2.1380861 1.3463642 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 2.436445295361 2.483567371207 0.163542688923 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 3.412926049302 -0.145127228853 0.552103965189 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 -3.413070070683 -0.140579183218 0.552369094948 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.451254854546 -2.408119912791 -0.256977197028 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 -2.454740739961 -2.405087067643 -0.256419543098 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 -0.002350979334 -3.344908175253 -0.680699954497 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 3.941131310613 3.528674220080 -0.884997474804 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -5.407139669461 -0.117642472547 1.071621283714 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -3.895356808012 -3.920770965802 -0.409926009781 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 28 - 28 2.271912320317 3.540632668021 1.965147927878 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 5.407152047013 -0.125436922680 1.071021207629 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 3.889859837841 -3.925567655203 -0.410988744676 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 31 - 31 -0.003576309737 -5.267824085947 -1.439522848783 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C14 Shell 14 SP 6 bf 32 - 35 0.002071136523 2.695926095735 -1.388061289507 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H15 Shell 15 S 6 bf 36 - 36 0.001278556880 1.220749823019 -2.887255623649 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 37 - 37 0.003462484430 4.521259724886 -2.409750318901 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 C17 Shell 17 SP 6 bf 38 - 41 -2.433109561707 2.486767362356 0.162627213539 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 H18 Shell 18 S 6 bf 42 - 42 -2.268002735465 3.544385884406 1.963944759534 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 H19 Shell 19 S 6 bf 43 - 43 -3.936265795164 3.532813105007 -0.887302869930 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 Li20 Shell 20 SP 6 bf 44 - 47 -0.000337047848 -0.621969630826 3.389032946987 0.2627953292D+01 -0.9737395526D-02 -0.8104943356D-02 0.7567167520D+00 -0.7265876782D-01 -0.1715478915D-01 0.2976356444D+00 -0.1716155198D+00 0.7369785762D-01 0.1360296055D+00 0.1289776243D+00 0.3965149986D+00 0.6769731086D-01 0.7288614510D+00 0.4978084880D+00 0.3476677041D-01 0.3013317422D+00 0.1174825823D+00 There are 47 symmetry adapted cartesian basis functions of A symmetry. There are 47 symmetry adapted basis functions of A symmetry. 47 basis functions, 282 primitive gaussians, 47 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 217.0513565354 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= 47 RedAO= F EigKep= 0.00D+00 NBF= 47 NBsUse= 47 1.00D-04 EigRej= 0.00D+00 NBFU= 47 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ams1015\3rd Year Comp Labs\Further Work\reactants_Li_GS_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=903779. 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) = 0.370934828346E-01 A.U. after 2 cycles NFock= 1 Conv=0.71D-09 -V/T= 1.0013 Range of M.O.s used for correlation: 1 47 NBasis= 47 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 47 NOA= 22 NOB= 22 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 21 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=11111111111111111111 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=885368. There are 63 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 63. LinEq1: Iter= 0 NonCon= 63 RMS=2.84D-01 Max=5.52D+00 NDo= 63 AX will form 63 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 63 RMS=5.06D-02 Max=5.89D-01 NDo= 63 LinEq1: Iter= 2 NonCon= 63 RMS=1.04D-02 Max=9.02D-02 NDo= 63 LinEq1: Iter= 3 NonCon= 63 RMS=1.12D-03 Max=6.40D-03 NDo= 63 LinEq1: Iter= 4 NonCon= 63 RMS=1.55D-04 Max=8.55D-04 NDo= 63 LinEq1: Iter= 5 NonCon= 63 RMS=2.30D-05 Max=2.11D-04 NDo= 63 LinEq1: Iter= 6 NonCon= 63 RMS=2.64D-06 Max=1.75D-05 NDo= 63 LinEq1: Iter= 7 NonCon= 34 RMS=3.94D-07 Max=2.28D-06 NDo= 63 LinEq1: Iter= 8 NonCon= 3 RMS=6.03D-08 Max=3.02D-07 NDo= 63 LinEq1: Iter= 9 NonCon= 0 RMS=7.50D-09 Max=4.10D-08 NDo= 63 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 75.77 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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.04767 -0.96290 -0.95697 -0.86643 -0.82904 Alpha occ. eigenvalues -- -0.72545 -0.67517 -0.61065 -0.58488 -0.53565 Alpha occ. eigenvalues -- -0.52090 -0.50762 -0.49799 -0.48234 -0.43248 Alpha occ. eigenvalues -- -0.41667 -0.41156 -0.40131 -0.39360 -0.39166 Alpha occ. eigenvalues -- -0.32957 -0.24684 Alpha virt. eigenvalues -- 0.04296 0.09790 0.10765 0.17296 0.17926 Alpha virt. eigenvalues -- 0.18669 0.18944 0.19005 0.19155 0.19288 Alpha virt. eigenvalues -- 0.21765 0.21830 0.22047 0.22076 0.23014 Alpha virt. eigenvalues -- 0.23773 0.23915 0.24841 0.25141 0.25241 Alpha virt. eigenvalues -- 0.25672 0.26735 0.26946 0.27210 0.28913 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.04767 -0.96290 -0.95697 -0.86643 -0.82904 1 1 C 1S 0.36318 -0.23315 0.29870 0.37947 -0.04438 2 1PX -0.06378 0.06197 0.05838 0.05397 -0.15445 3 1PY -0.03687 -0.06238 -0.07175 0.03898 0.12252 4 1PZ -0.02571 0.03064 0.00424 0.00466 -0.09891 5 2 C 1S 0.28061 0.10528 0.40213 -0.01381 -0.36332 6 1PX -0.07174 -0.02325 -0.02959 0.00754 -0.06449 7 1PY 0.01986 -0.17281 -0.02416 0.26073 0.00399 8 1PZ -0.03239 -0.01730 -0.03911 0.02334 -0.01984 9 3 C 1S 0.28053 0.10561 -0.40211 0.01390 -0.36334 10 1PX 0.07174 0.02305 -0.02954 0.00719 0.06451 11 1PY 0.01974 -0.17283 0.02407 -0.26074 0.00380 12 1PZ -0.03240 -0.01730 0.03913 -0.02325 -0.01984 13 4 C 1S 0.25364 0.38675 0.33671 -0.34661 0.00306 14 1PX -0.03282 -0.07908 0.06663 -0.04063 -0.20230 15 1PY 0.06107 -0.03935 0.08431 0.04013 -0.18426 16 1PZ 0.01907 0.00937 0.03424 -0.01221 -0.08128 17 5 C 1S 0.25358 0.38698 -0.33646 0.34664 0.00316 18 1PX 0.03292 0.07899 0.06655 -0.04069 0.20202 19 1PY 0.06102 -0.03935 -0.08446 -0.04004 -0.18456 20 1PZ 0.01905 0.00937 -0.03422 0.01225 -0.08128 21 6 C 1S 0.21558 0.44291 0.00015 -0.00001 0.38220 22 1PX 0.00006 -0.00002 0.18240 -0.25031 -0.00007 23 1PY 0.06537 0.04329 -0.00011 0.00016 -0.05346 24 1PZ 0.02919 0.04348 0.00000 0.00004 -0.01712 25 7 H 1S 0.14196 -0.10582 0.13848 0.19849 -0.02091 26 8 H 1S 0.09826 0.03594 -0.17135 -0.00329 -0.20467 27 9 H 1S 0.08545 0.16454 -0.14451 0.18446 0.00320 28 10 H 1S 0.15706 -0.11385 0.11780 0.18052 -0.02881 29 11 H 1S 0.09829 0.03582 0.17135 0.00331 -0.20465 30 12 H 1S 0.08549 0.16447 0.14464 -0.18446 0.00313 31 13 H 1S 0.06970 0.18089 0.00007 -0.00001 0.20480 32 14 C 1S 0.39737 -0.31514 -0.00017 -0.00012 0.34279 33 1PX -0.00001 -0.00008 0.15102 0.20920 0.00005 34 1PY -0.02749 -0.03834 -0.00012 -0.00014 0.05466 35 1PZ 0.07233 -0.04580 0.00000 0.00006 -0.04954 36 15 H 1S 0.17228 -0.09701 -0.00005 -0.00007 0.14977 37 16 H 1S 0.15640 -0.15089 -0.00008 -0.00006 0.19535 38 17 C 1S 0.36310 -0.23286 -0.29897 -0.37946 -0.04446 39 1PX 0.06375 -0.06213 0.05841 0.05384 0.15467 40 1PY -0.03693 -0.06235 0.07162 -0.03907 0.12230 41 1PZ -0.02568 0.03064 -0.00423 -0.00457 -0.09893 42 18 H 1S 0.15701 -0.11374 -0.11793 -0.18049 -0.02886 43 19 H 1S 0.14192 -0.10567 -0.13860 -0.19847 -0.02096 44 20 Li 1S 0.12813 0.05103 0.00001 0.00003 -0.03921 45 1PX 0.00000 -0.00001 0.00875 -0.00123 0.00000 46 1PY 0.00127 -0.00500 -0.00001 0.00000 -0.00230 47 1PZ -0.00712 -0.00478 0.00000 0.00000 0.00230 6 7 8 9 10 O O O O O Eigenvalues -- -0.72545 -0.67517 -0.61065 -0.58488 -0.53565 1 1 C 1S -0.23527 0.17181 -0.00792 0.04571 -0.03145 2 1PX -0.13836 -0.05845 -0.08611 -0.24014 0.15872 3 1PY -0.06237 0.18835 -0.24527 0.17440 0.17008 4 1PZ -0.18428 -0.05284 0.01721 0.16711 0.18258 5 2 C 1S 0.06852 -0.32244 0.05227 -0.13069 -0.04599 6 1PX -0.00338 -0.12553 -0.24851 -0.18526 0.35944 7 1PY -0.21958 0.01485 0.10199 -0.21933 0.06928 8 1PZ -0.06011 -0.05724 -0.02688 0.00761 0.16017 9 3 C 1S 0.06832 0.32245 0.05227 -0.13070 0.04592 10 1PX 0.00313 -0.12554 0.24857 0.18501 0.35940 11 1PY -0.21969 -0.01483 0.10161 -0.21950 -0.07000 12 1PZ -0.06003 0.05724 -0.02693 0.00760 -0.16039 13 4 C 1S 0.09374 0.18590 -0.06989 0.14956 -0.03254 14 1PX 0.16435 -0.12252 -0.28520 0.07606 0.10323 15 1PY 0.13011 -0.24126 0.21552 0.04391 -0.29091 16 1PZ 0.04652 -0.09356 0.01617 0.08976 -0.03358 17 5 C 1S 0.09393 -0.18584 -0.06993 0.14956 0.03264 18 1PX -0.16412 -0.12228 0.28546 -0.07594 0.10394 19 1PY 0.13016 0.24152 0.21513 0.04399 0.29110 20 1PZ 0.04652 0.09358 0.01608 0.08976 0.03352 21 6 C 1S -0.27004 -0.00009 0.08840 -0.18791 0.00001 22 1PX -0.00007 0.35973 0.00018 0.00010 0.02683 23 1PY 0.09861 -0.00017 0.25753 0.18082 0.00032 24 1PZ 0.01904 -0.00004 0.06621 0.12108 0.00009 25 7 H 1S -0.12610 0.12399 -0.13140 -0.09512 0.06184 26 8 H 1S 0.01822 0.23529 -0.12896 -0.18446 -0.24076 27 9 H 1S 0.04922 -0.14661 -0.27035 0.07784 -0.19148 28 10 H 1S -0.22518 0.11313 -0.07435 0.20456 0.14838 29 11 H 1S 0.01837 -0.23529 -0.12902 -0.18439 0.24063 30 12 H 1S 0.04909 0.14663 -0.27036 0.07784 0.19119 31 13 H 1S -0.18110 -0.00006 -0.12269 -0.22799 -0.00023 32 14 C 1S 0.37198 0.00013 -0.01849 -0.04626 -0.00011 33 1PX 0.00001 0.19613 -0.00017 -0.00007 -0.25082 34 1PY -0.01537 -0.00011 -0.27816 0.10467 0.00033 35 1PZ -0.20838 -0.00003 0.05068 0.32545 -0.00028 36 15 H 1S 0.25554 0.00007 0.10229 -0.21336 -0.00001 37 16 H 1S 0.22377 0.00009 -0.18616 -0.07088 0.00014 38 17 C 1S -0.23522 -0.17199 -0.00794 0.04576 0.03147 39 1PX 0.13837 -0.05856 0.08574 0.24032 0.15795 40 1PY -0.06243 -0.18824 -0.24530 0.17409 -0.17001 41 1PZ -0.18421 0.05282 0.01728 0.16700 -0.18282 42 18 H 1S -0.22511 -0.11323 -0.07438 0.20447 -0.14853 43 19 H 1S -0.12600 -0.12408 -0.13130 -0.09515 -0.06122 44 20 Li 1S -0.02524 0.00000 0.05462 0.04818 -0.00002 45 1PX 0.00000 -0.00467 0.00000 0.00000 -0.00674 46 1PY -0.00358 0.00000 0.00036 0.00143 0.00000 47 1PZ -0.00020 0.00000 -0.01310 -0.00725 0.00000 11 12 13 14 15 O O O O O Eigenvalues -- -0.52090 -0.50762 -0.49799 -0.48234 -0.43248 1 1 C 1S 0.00719 -0.01416 -0.12494 0.03743 0.01843 2 1PX 0.29834 0.00218 -0.11669 -0.16127 -0.09448 3 1PY 0.20449 0.18934 0.05429 0.27243 0.01295 4 1PZ -0.12054 -0.38787 0.19198 0.24856 -0.21094 5 2 C 1S -0.05069 -0.06134 0.12021 -0.04232 0.08226 6 1PX -0.03184 0.18333 0.15077 -0.10421 -0.02488 7 1PY -0.08363 -0.19291 -0.05955 -0.31596 -0.10920 8 1PZ -0.07363 -0.12192 0.25573 0.06323 -0.17834 9 3 C 1S -0.05082 0.06165 0.12003 0.04240 0.08222 10 1PX 0.03097 0.18328 -0.15111 -0.10394 0.02460 11 1PY -0.08353 0.19259 -0.05995 0.31600 -0.10945 12 1PZ -0.07338 0.12232 0.25552 -0.06309 -0.17849 13 4 C 1S 0.07847 -0.02360 -0.10445 0.02445 -0.04692 14 1PX -0.16595 0.24285 -0.18119 0.17824 0.01590 15 1PY 0.13060 0.02084 0.06031 0.16144 0.24163 16 1PZ 0.01796 -0.00698 0.15941 0.14865 -0.09767 17 5 C 1S 0.07836 0.02336 -0.10448 -0.02457 -0.04690 18 1PX 0.16588 0.24334 0.18064 0.17811 -0.01543 19 1PY 0.12978 -0.02093 0.06030 -0.16164 0.24185 20 1PZ 0.01780 0.00722 0.15943 -0.14856 -0.09780 21 6 C 1S 0.01447 0.00020 0.14657 0.00006 0.07943 22 1PX 0.00023 -0.26193 0.00039 -0.27963 -0.00024 23 1PY 0.35926 0.00021 -0.00982 0.00011 -0.20611 24 1PZ 0.13818 0.00017 0.13279 0.00006 -0.26460 25 7 H 1S 0.27146 0.20326 -0.17111 -0.06107 0.04405 26 8 H 1S -0.05960 -0.06757 0.21175 0.08969 -0.00621 27 9 H 1S -0.11820 -0.10103 -0.19303 -0.00687 -0.15822 28 10 H 1S -0.01807 -0.18274 0.09282 0.29793 -0.14352 29 11 H 1S -0.06007 0.06806 0.21169 -0.08947 -0.00621 30 12 H 1S -0.11860 0.10050 -0.19323 0.00672 -0.15800 31 13 H 1S -0.25331 0.00003 0.04674 0.00006 0.25922 32 14 C 1S -0.12082 0.00012 0.09513 0.00006 -0.01351 33 1PX 0.00044 0.28220 -0.00019 -0.00221 0.00033 34 1PY 0.26544 0.00027 0.33683 0.00003 0.29572 35 1PZ -0.23067 0.00006 -0.05735 -0.00015 0.38673 36 15 H 1S -0.06174 -0.00017 -0.09417 0.00009 -0.35372 37 16 H 1S 0.19158 0.00035 0.28651 0.00010 0.04714 38 17 C 1S 0.00713 0.01387 -0.12493 -0.03759 0.01833 39 1PX -0.29837 0.00215 0.11695 -0.16145 0.09407 40 1PY 0.20511 -0.18907 0.05488 -0.27230 0.01302 41 1PZ -0.12043 0.38831 0.19123 -0.24831 -0.21107 42 18 H 1S -0.01779 0.18289 0.09258 -0.29784 -0.14360 43 19 H 1S 0.27159 -0.20367 -0.17075 0.06098 0.04447 44 20 Li 1S -0.02134 0.00007 0.07994 0.00005 -0.05663 45 1PX 0.00000 -0.01463 0.00001 0.00933 0.00001 46 1PY -0.00883 0.00000 -0.00132 0.00000 0.00007 47 1PZ -0.00202 -0.00001 -0.00740 0.00000 0.00406 16 17 18 19 20 O O O O O Eigenvalues -- -0.41667 -0.41156 -0.40131 -0.39360 -0.39166 1 1 C 1S -0.07120 0.02576 0.04407 -0.01002 -0.00716 2 1PX 0.31865 -0.12995 0.06459 -0.30117 -0.03427 3 1PY 0.23847 0.05433 -0.19650 0.10810 -0.21732 4 1PZ -0.03862 -0.25352 -0.13909 -0.07015 0.09395 5 2 C 1S -0.00002 -0.04450 0.03607 0.03396 0.01082 6 1PX 0.01874 0.27797 -0.23577 0.20347 0.03332 7 1PY -0.16159 0.02229 0.13900 -0.10694 0.26557 8 1PZ -0.03911 0.07151 0.13753 0.23087 -0.11557 9 3 C 1S 0.00004 -0.04451 0.03608 -0.03395 0.01100 10 1PX 0.01836 -0.27797 0.23616 0.20315 -0.03412 11 1PY 0.16135 0.02237 0.13895 0.10795 0.26510 12 1PZ 0.03901 0.07148 0.13721 -0.23166 -0.11450 13 4 C 1S 0.04587 0.00022 -0.00948 -0.02501 0.06369 14 1PX -0.24110 -0.11731 0.03674 -0.26533 -0.00863 15 1PY 0.21029 -0.15194 -0.15259 -0.00036 -0.12179 16 1PZ 0.02321 0.03422 0.29611 0.08663 -0.27900 17 5 C 1S -0.04594 0.00031 -0.00949 0.02534 0.06352 18 1PX -0.24114 0.11759 -0.03717 -0.26525 0.00976 19 1PY -0.20986 -0.15168 -0.15260 0.00010 -0.12190 20 1PZ -0.02320 0.03427 0.29599 -0.08830 -0.27861 21 6 C 1S 0.00011 0.04169 -0.06321 -0.00006 -0.03078 22 1PX 0.20716 -0.00001 0.00006 0.27287 -0.00051 23 1PY 0.00000 0.26590 -0.21938 0.00089 0.34835 24 1PZ -0.00001 0.24244 0.37763 -0.00058 -0.15803 25 7 H 1S 0.25985 0.06362 0.04323 -0.11195 -0.15458 26 8 H 1S -0.00680 0.20373 -0.13623 -0.22805 0.01422 27 9 H 1S 0.25288 0.02088 0.09301 0.18709 0.13460 28 10 H 1S 0.01082 -0.15514 -0.18734 0.00734 -0.03182 29 11 H 1S 0.00728 0.20371 -0.13607 0.22827 0.01295 30 12 H 1S -0.25313 0.02138 0.09275 -0.18642 0.13553 31 13 H 1S -0.00003 -0.23550 0.01198 -0.00064 -0.22608 32 14 C 1S 0.00007 0.07035 -0.00710 0.00004 0.00586 33 1PX -0.31316 0.00018 0.00025 0.37322 -0.00093 34 1PY 0.00002 -0.15174 0.24363 0.00063 0.35852 35 1PZ 0.00058 0.40294 0.06992 0.00006 0.03634 36 15 H 1S -0.00019 -0.10520 -0.20608 -0.00041 -0.19866 37 16 H 1S -0.00035 -0.23673 0.14765 0.00068 0.25651 38 17 C 1S 0.07124 0.02558 0.04412 0.00992 -0.00719 39 1PX 0.31875 0.12935 -0.06490 -0.30106 0.03583 40 1PY -0.23858 0.05453 -0.19676 -0.10876 -0.21687 41 1PZ 0.03802 -0.25366 -0.13898 0.07087 0.09355 42 18 H 1S -0.01132 -0.15520 -0.18739 -0.00724 -0.03190 43 19 H 1S -0.25959 0.06424 0.04324 0.11099 -0.15529 44 20 Li 1S -0.00006 -0.01878 0.06875 -0.00014 -0.04340 45 1PX -0.00022 -0.00001 0.00000 0.00769 -0.00001 46 1PY -0.00001 -0.00804 -0.00552 0.00002 0.00706 47 1PZ 0.00001 0.00268 -0.01298 0.00002 0.00633 21 22 23 24 25 O O V V V Eigenvalues -- -0.32957 -0.24684 0.04296 0.09790 0.10765 1 1 C 1S 0.00364 0.00377 -0.03062 -0.06105 -0.01152 2 1PX 0.12234 -0.02427 -0.00559 -0.01895 0.00253 3 1PY -0.03121 -0.03593 0.06374 0.06802 -0.03526 4 1PZ -0.11616 0.08205 -0.01377 -0.03790 -0.04177 5 2 C 1S 0.02754 -0.02819 0.05838 0.00730 -0.07264 6 1PX -0.21901 0.16100 -0.15126 -0.04856 0.11399 7 1PY -0.00834 0.04307 -0.03595 0.00573 0.02300 8 1PZ 0.44095 -0.48249 0.39596 0.11047 -0.25052 9 3 C 1S -0.02758 -0.02820 -0.05841 0.00732 -0.07268 10 1PX -0.21910 -0.16102 -0.15132 0.04859 -0.11403 11 1PY 0.00848 0.04313 0.03605 0.00570 0.02311 12 1PZ -0.44091 -0.48242 -0.39596 0.11037 -0.25049 13 4 C 1S -0.01042 -0.00180 -0.00735 -0.03303 -0.03495 14 1PX -0.00002 0.00563 0.07509 0.05279 -0.02931 15 1PY -0.15086 0.04335 0.12153 0.06520 -0.08918 16 1PZ 0.39263 0.02359 -0.53079 -0.38925 0.32792 17 5 C 1S 0.01043 -0.00179 0.00738 -0.03306 -0.03492 18 1PX 0.00007 -0.00557 0.07507 -0.05280 0.02927 19 1PY 0.15081 0.04336 -0.12154 0.06518 -0.08914 20 1PZ -0.39261 0.02361 0.53088 -0.38917 0.32788 21 6 C 1S 0.00000 0.04089 0.00000 -0.02805 -0.02771 22 1PX -0.07650 -0.00005 -0.01554 -0.00006 0.00005 23 1PY 0.00004 -0.21541 0.00001 -0.14443 0.12074 24 1PZ 0.00005 0.59657 -0.00003 0.32256 -0.35658 25 7 H 1S 0.13071 -0.09009 0.05860 0.03548 -0.02939 26 8 H 1S 0.07757 0.01559 0.00204 -0.00135 -0.01083 27 9 H 1S -0.07843 -0.05291 -0.02982 -0.00357 -0.00375 28 10 H 1S -0.13186 0.09109 -0.05500 -0.03162 0.03542 29 11 H 1S -0.07758 0.01559 -0.00203 -0.00133 -0.01084 30 12 H 1S 0.07843 -0.05290 0.02979 -0.00356 -0.00374 31 13 H 1S -0.00001 0.00712 0.00002 -0.02795 0.01767 32 14 C 1S 0.00004 -0.00764 0.00002 -0.01929 -0.03091 33 1PX -0.01957 -0.00005 0.02474 0.00002 -0.00002 34 1PY -0.00008 0.01064 -0.00001 0.00742 0.00805 35 1PZ 0.00001 -0.04260 0.00004 -0.01450 -0.03401 36 15 H 1S 0.00005 0.01000 0.00001 -0.00108 -0.02371 37 16 H 1S -0.00006 0.02662 0.00001 -0.01826 0.00920 38 17 C 1S -0.00364 0.00377 0.03062 -0.06103 -0.01150 39 1PX 0.12236 0.02425 -0.00569 0.01905 -0.00255 40 1PY 0.03115 -0.03595 -0.06377 0.06801 -0.03527 41 1PZ 0.11619 0.08205 0.01384 -0.03790 -0.04169 42 18 H 1S 0.13185 0.09104 0.05496 -0.03159 0.03538 43 19 H 1S -0.13073 -0.09013 -0.05862 0.03547 -0.02940 44 20 Li 1S -0.00003 -0.09603 -0.00003 0.69789 0.65481 45 1PX 0.03287 0.00000 0.02738 0.00001 -0.00001 46 1PY -0.00003 -0.00813 -0.00003 0.01192 -0.02351 47 1PZ 0.00000 0.01044 0.00000 0.10962 0.12678 26 27 28 29 30 V V V V V Eigenvalues -- 0.17296 0.17926 0.18669 0.18944 0.19005 1 1 C 1S -0.11806 -0.07693 0.05008 -0.12710 -0.16330 2 1PX 0.42141 0.32242 -0.03078 0.04928 0.09569 3 1PY -0.08619 -0.13692 -0.15174 0.24631 0.32808 4 1PZ 0.17561 0.30501 -0.01877 -0.02894 0.06758 5 2 C 1S -0.04829 -0.08462 -0.04301 0.06555 0.09177 6 1PX 0.08800 0.11778 0.03910 -0.08481 -0.08118 7 1PY -0.07355 -0.11279 -0.14007 0.22860 0.30666 8 1PZ 0.04054 0.02800 0.01369 -0.06035 -0.06457 9 3 C 1S 0.04806 -0.08470 -0.04321 -0.06718 0.09130 10 1PX 0.08783 -0.11810 -0.03957 -0.08658 0.08096 11 1PY 0.07305 -0.11284 -0.14061 -0.23377 0.30448 12 1PZ -0.04053 0.02822 0.01387 0.06158 -0.06379 13 4 C 1S 0.02966 0.03705 0.00249 0.03486 0.00196 14 1PX 0.04762 0.04761 0.00933 -0.11699 -0.02874 15 1PY 0.02010 0.01616 -0.06455 0.07580 0.12264 16 1PZ -0.00411 -0.00406 -0.01787 0.02721 0.08056 17 5 C 1S -0.02960 0.03708 0.00242 -0.03491 0.00167 18 1PX 0.04751 -0.04776 -0.00970 -0.11761 0.02771 19 1PY -0.02016 0.01622 -0.06473 -0.07774 0.12197 20 1PZ 0.00408 -0.00411 -0.01793 -0.02861 0.08033 21 6 C 1S 0.00002 0.01908 0.02069 0.00031 -0.03646 22 1PX 0.03209 -0.00007 -0.00017 -0.13502 -0.00069 23 1PY -0.00001 0.01190 -0.01353 -0.00014 0.02744 24 1PZ 0.00001 0.01318 0.00095 0.00012 -0.01191 25 7 H 1S -0.13655 0.08434 0.05776 -0.10559 -0.08383 26 8 H 1S 0.10700 -0.10198 -0.00473 -0.05685 0.01304 27 9 H 1S 0.05404 -0.06584 -0.06895 -0.14056 0.13586 28 10 H 1S 0.03208 -0.13406 0.04204 0.00689 -0.09950 29 11 H 1S -0.10716 -0.10174 -0.00457 0.05662 0.01363 30 12 H 1S -0.05419 -0.06566 -0.06860 0.13823 0.13723 31 13 H 1S 0.00000 0.01030 -0.04469 -0.00066 0.07923 32 14 C 1S 0.00023 0.28959 -0.05241 -0.00134 0.14861 33 1PX 0.65484 -0.00064 0.00005 0.12297 0.00089 34 1PY -0.00054 -0.10719 -0.04408 -0.00082 0.08735 35 1PZ 0.00048 0.49582 -0.06249 -0.00181 0.20495 36 15 H 1S 0.00001 0.09487 -0.06784 -0.00146 0.16787 37 16 H 1S 0.00015 0.15874 0.07049 0.00120 -0.13704 38 17 C 1S 0.11799 -0.07708 0.05038 0.12994 -0.16186 39 1PX 0.42104 -0.32339 0.03062 0.05069 -0.09448 40 1PY 0.08521 -0.13665 -0.15245 -0.25210 0.32608 41 1PZ -0.17508 0.30516 -0.01858 0.02781 0.06765 42 18 H 1S -0.03214 -0.13393 0.04208 -0.00507 -0.09985 43 19 H 1S 0.13670 0.08412 0.05796 0.10703 -0.08273 44 20 Li 1S 0.00004 0.04187 -0.01067 -0.00035 0.04857 45 1PX -0.04254 0.00002 0.00094 0.74406 0.00941 46 1PY 0.00002 -0.04110 0.91506 -0.00478 0.39756 47 1PZ 0.00011 0.14097 0.11120 0.00191 -0.27841 31 32 33 34 35 V V V V V Eigenvalues -- 0.19155 0.19288 0.21765 0.21830 0.22047 1 1 C 1S 0.11896 -0.01551 -0.02424 -0.13154 0.03408 2 1PX -0.02601 -0.00202 -0.00632 0.29661 0.01764 3 1PY -0.29617 0.13807 0.21121 -0.04923 -0.08570 4 1PZ 0.02976 -0.02340 -0.08095 -0.32236 -0.09187 5 2 C 1S -0.08882 0.06283 0.16661 0.06085 -0.07012 6 1PX 0.10726 -0.04878 -0.01044 -0.01103 0.15301 7 1PY -0.27414 0.12578 0.15786 -0.02753 0.02040 8 1PZ 0.02108 0.01591 0.00251 0.04143 0.10078 9 3 C 1S 0.08823 0.06257 -0.16621 0.06150 -0.07101 10 1PX 0.10714 0.04867 -0.01054 0.01077 -0.15404 11 1PY 0.27179 0.12487 -0.15803 -0.02620 0.02192 12 1PZ -0.02068 0.01595 -0.00225 0.04131 0.10074 13 4 C 1S -0.05260 0.02638 -0.11134 0.02994 -0.21330 14 1PX 0.12249 -0.00926 0.40278 -0.02275 0.20100 15 1PY -0.10232 0.04437 -0.02947 -0.07455 0.29106 16 1PZ -0.03924 0.03617 0.06155 -0.04407 0.05450 17 5 C 1S 0.05264 0.02621 0.11141 0.02968 -0.21226 18 1PX 0.12245 0.00893 0.40302 0.02015 -0.20124 19 1PY 0.10125 0.04404 0.02854 -0.07437 0.29274 20 1PZ 0.03865 0.03605 -0.06193 -0.04347 0.05520 21 6 C 1S 0.00014 0.00039 -0.00007 -0.02286 0.25325 22 1PX 0.14330 -0.00023 0.51947 -0.00154 0.00011 23 1PY -0.00021 0.00301 -0.00053 -0.07566 0.41143 24 1PZ 0.00003 0.00497 -0.00009 -0.01286 0.16855 25 7 H 1S 0.11655 -0.07538 -0.12182 -0.26883 -0.04593 26 8 H 1S 0.05052 -0.00402 0.15112 -0.05861 -0.14832 27 9 H 1S 0.15040 0.03149 0.20604 -0.06189 0.23428 28 10 H 1S 0.02149 -0.01832 -0.00835 0.39414 0.08797 29 11 H 1S -0.05062 -0.00388 -0.15143 -0.05773 -0.14796 30 12 H 1S -0.15144 0.03196 -0.20626 -0.06060 0.23445 31 13 H 1S -0.00032 0.01296 -0.00021 -0.07462 0.30557 32 14 C 1S -0.00051 0.02273 0.00055 0.19128 -0.02451 33 1PX -0.08961 0.00024 -0.04174 -0.00022 -0.00052 34 1PY -0.00025 0.06081 0.00001 -0.00165 -0.04689 35 1PZ -0.00077 -0.00699 0.00049 0.15358 -0.03858 36 15 H 1S -0.00062 0.04956 -0.00011 -0.05669 -0.07489 37 16 H 1S 0.00045 -0.09563 -0.00015 -0.06459 0.05064 38 17 C 1S -0.11774 -0.01511 0.02339 -0.13117 0.03545 39 1PX -0.02497 0.00236 -0.00827 -0.29599 -0.01631 40 1PY 0.29391 0.13715 -0.21141 -0.04727 -0.08442 41 1PZ -0.03039 -0.02335 0.07933 -0.32070 -0.08685 42 18 H 1S -0.02083 -0.01834 0.01055 0.39160 0.08219 43 19 H 1S -0.11600 -0.07494 0.12041 -0.26859 -0.04382 44 20 Li 1S -0.00037 -0.15437 -0.00004 -0.01634 0.00308 45 1PX 0.66315 -0.00036 0.02108 -0.00013 -0.00019 46 1PY -0.00155 0.01939 0.00000 0.00019 0.01944 47 1PZ 0.00216 0.92394 -0.00009 -0.03287 0.00729 36 37 38 39 40 V V V V V Eigenvalues -- 0.22076 0.23014 0.23773 0.23915 0.24841 1 1 C 1S 0.11485 -0.23426 0.15325 -0.04384 0.04591 2 1PX -0.11494 -0.03789 0.02640 0.00876 0.01096 3 1PY 0.10273 -0.02388 -0.06419 -0.05854 0.23236 4 1PZ 0.39985 -0.00288 -0.17205 0.05759 -0.00215 5 2 C 1S -0.07213 0.04545 -0.20280 0.17223 0.23174 6 1PX 0.08835 -0.19972 0.29577 -0.11830 -0.07394 7 1PY 0.10026 -0.05116 0.17846 -0.22117 -0.00582 8 1PZ -0.00313 -0.10197 0.19198 -0.10335 -0.06085 9 3 C 1S 0.07164 0.04538 0.20247 0.17250 0.23181 10 1PX 0.08656 0.19940 0.29529 0.11820 0.07421 11 1PY -0.10027 -0.05137 -0.17882 -0.22158 -0.00611 12 1PZ 0.00445 -0.10195 -0.19190 -0.10352 -0.06101 13 4 C 1S 0.09216 -0.20923 0.27917 -0.31269 -0.11985 14 1PX 0.05658 -0.19440 0.04576 0.04554 0.24410 15 1PY 0.10523 0.00938 0.28363 -0.17953 -0.22416 16 1PZ 0.05272 -0.00808 0.05197 -0.03019 -0.00920 17 5 C 1S -0.09486 -0.20922 -0.27885 -0.31317 -0.11971 18 1PX 0.05426 0.19423 0.04567 -0.04576 -0.24439 19 1PY -0.10209 0.00937 -0.28338 -0.17967 -0.22436 20 1PZ -0.05224 -0.00801 -0.05188 -0.03015 -0.00921 21 6 C 1S 0.00148 -0.04015 -0.00023 0.23944 0.29002 22 1PX 0.01541 -0.00016 -0.09968 -0.00010 0.00027 23 1PY 0.00233 -0.03069 -0.00007 0.12298 0.15110 24 1PZ 0.00099 -0.00874 -0.00002 0.02228 0.01382 25 7 H 1S 0.16915 0.18933 -0.17071 0.08425 -0.13087 26 8 H 1S 0.02857 0.18526 0.16719 -0.00756 -0.09732 27 9 H 1S 0.03053 0.27491 0.02902 0.07331 -0.18663 28 10 H 1S -0.46689 0.14591 0.05802 0.00773 -0.10019 29 11 H 1S -0.03049 0.18544 -0.16711 -0.00763 -0.09759 30 12 H 1S -0.02765 0.27488 -0.02887 0.07311 -0.18624 31 13 H 1S 0.00169 -0.02277 0.00008 -0.10548 -0.10031 32 14 C 1S 0.00031 -0.05689 -0.00013 0.10243 -0.11346 33 1PX 0.07302 -0.00023 -0.17485 0.00017 -0.00018 34 1PY -0.00046 -0.31029 -0.00010 0.40368 -0.32907 35 1PZ 0.00021 0.15375 -0.00006 0.02834 0.03665 36 15 H 1S -0.00067 -0.12166 -0.00010 0.26508 -0.11931 37 16 H 1S 0.00029 0.36058 0.00025 -0.39407 0.34009 38 17 C 1S -0.11527 -0.23407 -0.15312 -0.04403 0.04610 39 1PX -0.11660 0.03796 0.02658 -0.00877 -0.01076 40 1PY -0.10403 -0.02381 0.06415 -0.05846 0.23251 41 1PZ -0.40266 -0.00255 0.17216 0.05782 -0.00222 42 18 H 1S 0.47010 0.14551 -0.05817 0.00768 -0.10038 43 19 H 1S -0.17102 0.18937 0.17083 0.08450 -0.13105 44 20 Li 1S -0.00002 -0.04046 0.00001 -0.00862 -0.00249 45 1PX 0.03234 -0.00004 0.02715 0.00000 0.00001 46 1PY 0.00011 -0.01907 -0.00001 -0.00911 -0.00084 47 1PZ 0.00002 0.07730 0.00001 0.00961 -0.01619 41 42 43 44 45 V V V V V Eigenvalues -- 0.25141 0.25241 0.25672 0.26735 0.26946 1 1 C 1S 0.19556 -0.34450 0.32870 0.01160 -0.00447 2 1PX 0.10594 -0.18363 0.14626 0.00294 -0.10609 3 1PY 0.13223 -0.07121 0.08586 -0.04648 -0.00730 4 1PZ -0.03417 0.00373 -0.02323 -0.09358 -0.07844 5 2 C 1S 0.00205 0.07954 0.02623 -0.17243 0.16448 6 1PX -0.11768 0.04498 0.01852 -0.16631 0.22838 7 1PY -0.05290 0.20917 -0.21202 0.01823 0.01457 8 1PZ -0.02997 0.02012 -0.01414 -0.00700 0.05581 9 3 C 1S -0.00206 0.07946 -0.02651 -0.17268 0.16440 10 1PX -0.11749 -0.04491 0.01913 0.16652 -0.22829 11 1PY 0.05248 0.20979 0.21157 0.01791 0.01504 12 1PZ 0.02988 0.02014 0.01399 -0.00706 0.05585 13 4 C 1S 0.22966 0.12932 -0.26510 0.05718 -0.00239 14 1PX 0.01423 0.19278 -0.11211 0.14728 -0.12946 15 1PY -0.30483 -0.05248 0.08485 -0.05062 0.04586 16 1PZ -0.08168 0.03273 -0.00673 0.00621 0.00258 17 5 C 1S -0.22998 0.12895 0.26476 0.05696 -0.00223 18 1PX 0.01508 -0.19300 -0.11199 -0.14739 0.12943 19 1PY 0.30475 -0.05137 -0.08462 -0.05017 0.04569 20 1PZ 0.08153 0.03307 0.00670 0.00629 0.00255 21 6 C 1S 0.00001 0.05863 -0.00003 -0.06923 0.01819 22 1PX -0.32604 -0.00036 0.17058 -0.00003 -0.00010 23 1PY -0.00003 0.09623 -0.00006 0.20571 -0.21277 24 1PZ -0.00003 0.01340 0.00002 0.08665 -0.06780 25 7 H 1S -0.24729 0.34762 -0.31368 -0.03962 0.02535 26 8 H 1S -0.12905 -0.11486 0.02878 0.26326 -0.31070 27 9 H 1S 0.33427 -0.20976 -0.26419 -0.14404 0.09655 28 10 H 1S -0.12942 0.18708 -0.18602 0.05699 0.03782 29 11 H 1S 0.12921 -0.11462 -0.02830 0.26293 -0.31081 30 12 H 1S -0.33391 -0.21043 0.26457 -0.14429 0.09670 31 13 H 1S -0.00027 0.06143 0.00007 0.26756 -0.22586 32 14 C 1S -0.00023 0.08357 -0.00015 -0.35241 -0.38722 33 1PX -0.08094 -0.00027 -0.13247 0.00008 0.00004 34 1PY -0.00023 0.01906 0.00011 0.14661 0.08330 35 1PZ 0.00000 -0.00020 0.00007 0.26939 0.21169 36 15 H 1S -0.00001 -0.04761 0.00016 0.48739 0.43906 37 16 H 1S 0.00041 -0.08678 0.00013 0.18782 0.22466 38 17 C 1S -0.19429 -0.34580 -0.32813 0.01180 -0.00448 39 1PX 0.10514 0.18415 0.14579 -0.00308 0.10610 40 1PY -0.13175 -0.07200 -0.08594 -0.04650 -0.00742 41 1PZ 0.03424 0.00398 0.02326 -0.09358 -0.07847 42 18 H 1S 0.12864 0.18791 0.18579 0.05690 0.03786 43 19 H 1S 0.24587 0.34903 0.31307 -0.03982 0.02530 44 20 Li 1S 0.00008 -0.03497 0.00004 0.00027 -0.00906 45 1PX 0.00592 0.00000 0.00758 0.00000 0.00000 46 1PY 0.00005 -0.02478 0.00002 -0.00297 -0.00157 47 1PZ -0.00004 0.00571 0.00000 0.01226 -0.00919 46 47 V V Eigenvalues -- 0.27210 0.28913 1 1 C 1S 0.02928 0.00957 2 1PX 0.06855 -0.01273 3 1PY -0.06743 0.04051 4 1PZ -0.01043 0.01401 5 2 C 1S -0.36326 0.20419 6 1PX -0.24757 0.07142 7 1PY 0.05029 -0.09522 8 1PZ -0.00961 -0.02774 9 3 C 1S 0.36322 0.20408 10 1PX -0.24762 -0.07153 11 1PY -0.04986 -0.09508 12 1PZ 0.00967 -0.02769 13 4 C 1S -0.00605 -0.00287 14 1PX 0.17882 -0.19738 15 1PY 0.17714 -0.19773 16 1PZ 0.06528 -0.07643 17 5 C 1S 0.00613 -0.00287 18 1PX 0.17848 0.19703 19 1PY -0.17745 -0.19790 20 1PZ -0.06529 -0.07642 21 6 C 1S -0.00008 -0.48880 22 1PX 0.22013 0.00013 23 1PY -0.00001 0.27704 24 1PZ 0.00002 0.12412 25 7 H 1S -0.03817 -0.00382 26 8 H 1S -0.44736 -0.16840 27 9 H 1S -0.00244 -0.01643 28 10 H 1S 0.01587 -0.02192 29 11 H 1S 0.44741 -0.16849 30 12 H 1S 0.00230 -0.01645 31 13 H 1S 0.00018 0.56891 32 14 C 1S -0.00018 0.00762 33 1PX 0.01809 -0.00001 34 1PY 0.00003 -0.02041 35 1PZ 0.00012 -0.02118 36 15 H 1S 0.00021 -0.02774 37 16 H 1S 0.00010 0.00059 38 17 C 1S -0.02933 0.00956 39 1PX 0.06869 0.01278 40 1PY 0.06732 0.04047 41 1PZ 0.01031 0.01399 42 18 H 1S -0.01577 -0.02190 43 19 H 1S 0.03820 -0.00380 44 20 Li 1S -0.00001 -0.00860 45 1PX -0.00759 0.00001 46 1PY 0.00000 0.00617 47 1PZ 0.00001 0.00652 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.06984 2 1PX 0.00745 1.03703 3 1PY 0.03820 0.03888 1.00082 4 1PZ 0.00609 -0.06148 -0.00269 1.07383 5 2 C 1S 0.23470 0.13551 -0.46644 0.06631 1.09953 6 1PX -0.19075 -0.00704 0.30866 -0.04961 0.02093 7 1PY 0.38698 0.20589 -0.58422 0.09706 -0.00258 8 1PZ -0.06507 -0.03520 0.08705 0.10270 0.08708 9 3 C 1S -0.00520 -0.00086 0.00669 -0.00568 -0.00232 10 1PX -0.00717 -0.00062 0.00903 -0.00780 0.00297 11 1PY 0.00488 -0.00672 -0.00028 0.00082 -0.00281 12 1PZ -0.01886 0.00829 0.02199 -0.01455 0.00757 13 4 C 1S -0.00154 0.00701 0.00941 -0.00100 0.31004 14 1PX 0.01246 0.00001 -0.00936 0.01110 0.13456 15 1PY -0.00837 -0.01037 0.01480 0.00179 0.45169 16 1PZ -0.01810 0.01804 0.05523 -0.04916 0.19481 17 5 C 1S -0.00241 -0.00045 -0.00089 -0.00293 -0.01387 18 1PX 0.00060 0.00027 -0.00482 0.00230 -0.01203 19 1PY -0.00176 -0.00111 0.00153 -0.00478 0.00265 20 1PZ 0.00137 -0.00842 -0.00736 0.00719 -0.01953 21 6 C 1S -0.01150 -0.00025 0.01108 -0.00325 -0.00640 22 1PX -0.00811 -0.00117 0.01024 -0.00118 -0.01063 23 1PY -0.01418 -0.00063 0.02123 -0.00441 -0.01466 24 1PZ 0.01511 0.00162 -0.03659 0.00981 -0.04119 25 7 H 1S 0.49188 0.60438 0.40039 -0.44758 0.00427 26 8 H 1S -0.00035 0.00331 -0.00145 0.00018 -0.00176 27 9 H 1S -0.00170 -0.00113 0.00391 -0.00163 0.00090 28 10 H 1S 0.50520 -0.09938 0.39287 0.74328 -0.01840 29 11 H 1S -0.01207 0.00615 0.00552 0.00510 0.55382 30 12 H 1S 0.04391 0.01695 -0.07428 0.01158 -0.02322 31 13 H 1S 0.00091 -0.00184 0.00114 -0.00224 0.04650 32 14 C 1S 0.20290 -0.38421 0.00971 -0.22338 -0.00483 33 1PX 0.36111 -0.48923 0.02198 -0.35343 0.00202 34 1PY -0.04683 0.05317 0.07939 0.03804 0.01914 35 1PZ 0.25659 -0.40012 0.01605 -0.16317 0.00426 36 15 H 1S 0.00465 -0.00019 -0.00999 -0.00324 -0.01612 37 16 H 1S -0.01198 0.00479 0.00764 0.00672 0.03662 38 17 C 1S -0.01266 0.01730 -0.00094 -0.01773 -0.00518 39 1PX -0.01730 0.03529 0.00044 0.00705 0.00089 40 1PY -0.00092 -0.00048 -0.00168 -0.01098 0.00669 41 1PZ -0.01774 -0.00704 -0.01097 -0.00007 -0.00568 42 18 H 1S -0.01838 0.01961 -0.00396 0.01597 -0.00565 43 19 H 1S 0.03568 -0.05151 0.00346 -0.02698 0.00419 44 20 Li 1S 0.07083 -0.02274 -0.03709 0.05779 0.12396 45 1PX 0.00434 -0.00051 -0.00634 0.00539 0.01404 46 1PY 0.00441 -0.00354 -0.00420 0.00909 0.00201 47 1PZ -0.00256 0.00183 0.00598 -0.00210 -0.00871 6 7 8 9 10 6 1PX 1.14051 7 1PY 0.00859 0.99983 8 1PZ -0.10489 -0.02106 1.35616 9 3 C 1S -0.00297 -0.00281 0.00758 1.09955 10 1PX -0.02064 -0.00724 0.05237 -0.02090 1.14053 11 1PY 0.00726 0.00656 -0.01573 -0.00252 -0.00874 12 1PZ -0.05236 -0.01571 0.15864 0.08711 0.10490 13 4 C 1S -0.21484 -0.41563 -0.18868 -0.01388 -0.01103 14 1PX 0.05608 -0.17796 -0.17475 0.01203 0.01531 15 1PY -0.22140 -0.41588 -0.37842 0.00264 0.01070 16 1PZ -0.28636 -0.26188 0.64001 -0.01953 -0.05767 17 5 C 1S 0.01104 0.00755 -0.00904 0.31005 0.21420 18 1PX 0.01531 0.00752 -0.02665 -0.13392 0.05675 19 1PY -0.01071 -0.00372 0.03078 0.45190 0.22069 20 1PZ 0.05767 0.01711 -0.16417 0.19477 0.28608 21 6 C 1S 0.03017 0.01167 -0.01894 -0.00640 -0.03015 22 1PX 0.02885 0.02852 0.01273 0.01060 0.02879 23 1PY -0.00993 0.02032 0.09461 -0.01467 0.00995 24 1PZ 0.10066 0.04018 -0.26560 -0.04121 -0.10067 25 7 H 1S -0.00445 0.00971 0.00655 0.00419 0.00876 26 8 H 1S 0.00181 0.00193 -0.00428 0.55383 -0.78687 27 9 H 1S -0.00340 0.00186 0.01864 -0.02322 -0.00719 28 10 H 1S 0.02081 -0.01365 -0.02157 -0.00566 -0.00861 29 11 H 1S 0.78692 0.00224 0.19472 -0.00176 -0.00180 30 12 H 1S 0.00722 0.01226 0.02551 0.00090 0.00341 31 13 H 1S -0.03058 -0.04999 -0.01063 0.04650 0.03052 32 14 C 1S 0.01463 -0.00414 0.01251 -0.00483 -0.01464 33 1PX 0.01721 -0.01343 0.00571 -0.00199 0.01727 34 1PY -0.00307 0.01962 -0.00051 0.01915 0.00309 35 1PZ 0.01158 -0.00877 0.00227 0.00425 -0.01160 36 15 H 1S 0.00848 -0.02392 -0.00166 -0.01612 -0.00851 37 16 H 1S -0.02659 0.04709 -0.00709 0.03663 0.02667 38 17 C 1S 0.00716 0.00489 -0.01886 0.23466 0.19129 39 1PX -0.00063 0.00674 -0.00826 -0.13606 -0.00770 40 1PY -0.00903 -0.00028 0.02200 -0.46623 -0.30946 41 1PZ 0.00780 0.00081 -0.01456 0.06650 0.04987 42 18 H 1S 0.00860 0.00279 -0.02620 -0.01840 -0.02082 43 19 H 1S -0.00876 -0.00445 0.02661 0.00428 0.00446 44 20 Li 1S -0.10896 -0.01839 0.17537 0.12398 0.10898 45 1PX -0.02280 -0.00452 0.03494 -0.01404 -0.02280 46 1PY -0.00418 0.00556 0.00474 0.00203 0.00422 47 1PZ 0.01924 0.00308 -0.01850 -0.00871 -0.01924 11 12 13 14 15 11 1PY 0.99985 12 1PZ -0.02108 1.35610 13 4 C 1S 0.00757 -0.00904 1.09299 14 1PX -0.00754 0.02665 0.03200 0.97855 15 1PY -0.00371 0.03078 -0.03326 -0.05372 0.98346 16 1PZ 0.01713 -0.16416 -0.01667 0.01582 0.01288 17 5 C 1S -0.41599 -0.18861 0.00081 0.01342 -0.00851 18 1PX 0.17733 0.17436 -0.01343 0.02605 0.00032 19 1PY -0.41658 -0.37847 -0.00849 -0.00035 0.00299 20 1PZ -0.26207 0.64004 -0.00883 -0.01103 -0.00410 21 6 C 1S 0.01170 -0.01894 0.29653 -0.47531 -0.12040 22 1PX -0.02853 -0.01268 0.43391 -0.50985 -0.16951 23 1PY 0.02037 0.09459 0.22977 -0.28590 0.05242 24 1PZ 0.04025 -0.26559 0.06829 -0.13660 -0.12391 25 7 H 1S -0.00445 0.02661 0.02223 -0.00612 0.00659 26 8 H 1S 0.00347 0.19487 0.00087 0.00066 -0.00049 27 9 H 1S 0.01230 0.02551 0.04582 -0.05813 -0.00725 28 10 H 1S 0.00280 -0.02622 0.02430 0.02316 0.04951 29 11 H 1S 0.00193 -0.00428 -0.01293 0.01388 0.00518 30 12 H 1S 0.00186 0.01863 0.54057 0.56254 -0.59966 31 13 H 1S -0.05004 -0.01060 -0.01139 -0.00441 -0.01270 32 14 C 1S -0.00412 0.01250 -0.01821 -0.00121 -0.01613 33 1PX 0.01345 -0.00571 -0.01460 -0.00748 -0.02122 34 1PY 0.01961 -0.00050 0.00844 0.00185 0.00291 35 1PZ -0.00875 0.00229 -0.00472 -0.00661 -0.00933 36 15 H 1S -0.02389 -0.00164 0.00482 -0.00669 0.01091 37 16 H 1S 0.04707 -0.00711 0.00600 -0.00012 0.00461 38 17 C 1S 0.38667 -0.06524 -0.00241 -0.00060 -0.00176 39 1PX -0.20655 0.03540 0.00046 0.00028 0.00111 40 1PY -0.58349 0.08731 -0.00089 0.00482 0.00152 41 1PZ 0.09727 0.10259 -0.00293 -0.00231 -0.00478 42 18 H 1S -0.01362 -0.02154 -0.00207 -0.00111 -0.00317 43 19 H 1S 0.00971 0.00653 -0.00167 0.00232 0.00233 44 20 Li 1S -0.01850 0.17539 0.08503 -0.04715 0.01098 45 1PX 0.00455 -0.03495 0.00549 -0.00674 -0.00005 46 1PY 0.00555 0.00479 -0.00362 0.00515 0.00001 47 1PZ 0.00310 -0.01850 -0.00580 0.00848 -0.00462 16 17 18 19 20 16 1PZ 0.83121 17 5 C 1S -0.00883 1.09300 18 1PX 0.01103 -0.03206 0.97868 19 1PY -0.00410 -0.03323 0.05371 0.98332 20 1PZ 0.04851 -0.01666 -0.01585 0.01285 0.83121 21 6 C 1S -0.08532 0.29652 0.47513 -0.12101 -0.08543 22 1PX -0.13262 -0.43360 -0.50924 0.17022 0.13261 23 1PY -0.20405 0.23028 0.28654 0.05181 -0.20425 24 1PZ 0.48585 0.06840 0.13667 -0.12406 0.48580 25 7 H 1S 0.08393 -0.00167 -0.00232 0.00233 -0.01900 26 8 H 1S 0.00393 -0.01293 -0.01387 0.00519 -0.01354 27 9 H 1S -0.03252 0.54059 -0.56331 -0.59894 -0.04862 28 10 H 1S -0.05875 -0.00207 0.00111 -0.00317 0.01750 29 11 H 1S -0.01351 0.00086 -0.00066 -0.00048 0.00393 30 12 H 1S -0.04885 0.04582 0.05812 -0.00733 -0.03252 31 13 H 1S -0.01644 -0.01139 0.00438 -0.01270 -0.01645 32 14 C 1S 0.00488 -0.01820 0.00119 -0.01612 0.00484 33 1PX 0.01608 0.01461 -0.00745 0.02122 -0.01607 34 1PY -0.00874 0.00841 -0.00183 0.00288 -0.00872 35 1PZ -0.00476 -0.00472 0.00659 -0.00932 -0.00480 36 15 H 1S -0.01190 0.00481 0.00669 0.01088 -0.01188 37 16 H 1S -0.00810 0.00599 0.00012 0.00460 -0.00810 38 17 C 1S 0.00137 -0.00153 -0.01247 -0.00835 -0.01809 39 1PX 0.00841 -0.00699 0.00003 0.01039 -0.01797 40 1PY -0.00737 0.00942 0.00939 0.01478 0.05525 41 1PZ 0.00721 -0.00099 -0.01112 0.00180 -0.04919 42 18 H 1S 0.01749 0.02432 -0.02311 0.04954 -0.05871 43 19 H 1S -0.01900 0.02221 0.00616 0.00656 0.08394 44 20 Li 1S 0.11515 0.08504 0.04720 0.01092 0.11518 45 1PX 0.03207 -0.00550 -0.00675 0.00005 -0.03209 46 1PY -0.00865 -0.00362 -0.00514 0.00002 -0.00860 47 1PZ -0.01624 -0.00580 -0.00850 -0.00461 -0.01624 21 22 23 24 25 21 6 C 1S 1.08224 22 1PX -0.00004 0.99216 23 1PY -0.06440 0.00008 1.15194 24 1PZ 0.02581 -0.00001 -0.10707 1.42287 25 7 H 1S -0.00105 -0.00197 0.01084 -0.03409 0.87358 26 8 H 1S 0.04831 -0.05834 0.03458 0.00807 0.00400 27 9 H 1S -0.02639 0.01449 -0.00505 -0.02167 0.00166 28 10 H 1S 0.00045 -0.00006 -0.01226 0.02898 0.02010 29 11 H 1S 0.04831 0.05838 0.03451 0.00805 -0.01385 30 12 H 1S -0.02639 -0.01449 -0.00504 -0.02165 -0.00305 31 13 H 1S 0.54954 -0.00049 -0.75934 -0.28553 0.00332 32 14 C 1S -0.00456 0.00000 -0.00009 0.00138 -0.00640 33 1PX 0.00000 0.00834 0.00000 -0.00002 0.00679 34 1PY 0.00450 0.00000 -0.00139 -0.00277 -0.00113 35 1PZ 0.00892 0.00001 0.01673 -0.01825 -0.00785 36 15 H 1S 0.00783 0.00001 0.01909 -0.01869 0.00831 37 16 H 1S 0.00097 0.00000 -0.00172 0.00754 -0.01741 38 17 C 1S -0.01151 0.00810 -0.01420 0.01511 0.03567 39 1PX 0.00027 -0.00119 0.00066 -0.00166 0.05151 40 1PY 0.01108 -0.01024 0.02125 -0.03659 0.00338 41 1PZ -0.00325 0.00119 -0.00442 0.00984 -0.02696 42 18 H 1S 0.00045 0.00005 -0.01225 0.02896 0.00096 43 19 H 1S -0.00105 0.00197 0.01084 -0.03410 -0.00582 44 20 Li 1S 0.07404 0.00003 0.04336 0.01846 0.00043 45 1PX 0.00000 0.00160 0.00000 -0.00001 -0.00038 46 1PY -0.00589 0.00000 0.00019 -0.02285 -0.00452 47 1PZ -0.00428 0.00000 -0.00694 -0.00713 0.00093 26 27 28 29 30 26 8 H 1S 0.85228 27 9 H 1S -0.02723 0.90130 28 10 H 1S -0.00260 -0.00232 0.91110 29 11 H 1S -0.00139 0.00690 0.00854 0.85227 30 12 H 1S 0.00690 -0.01181 -0.01094 -0.02723 0.90130 31 13 H 1S -0.00628 -0.02382 0.00307 -0.00628 -0.02383 32 14 C 1S 0.03605 0.00596 -0.00200 0.03605 0.00596 33 1PX -0.04772 -0.00086 -0.01979 0.04769 0.00086 34 1PY -0.00881 -0.00368 -0.00902 -0.00887 -0.00369 35 1PZ 0.03377 -0.00142 -0.01932 0.03379 -0.00142 36 15 H 1S 0.00733 0.00047 0.06066 0.00733 0.00048 37 16 H 1S -0.00875 0.00291 0.00950 -0.00875 0.00291 38 17 C 1S -0.01207 0.04391 -0.01839 -0.00035 -0.00169 39 1PX -0.00617 -0.01704 -0.01963 -0.00332 0.00114 40 1PY 0.00552 -0.07427 -0.00393 -0.00144 0.00390 41 1PZ 0.00510 0.01160 0.01598 0.00018 -0.00164 42 18 H 1S 0.00851 -0.01095 0.02693 -0.00260 -0.00232 43 19 H 1S -0.01383 -0.00304 0.00096 0.00400 0.00166 44 20 Li 1S 0.01867 0.01643 0.05106 0.01867 0.01642 45 1PX 0.00331 0.00139 0.00091 -0.00331 -0.00139 46 1PY -0.00127 0.00222 0.00651 -0.00126 0.00222 47 1PZ 0.00554 0.00352 0.00085 0.00554 0.00352 31 32 33 34 35 31 13 H 1S 0.83934 32 14 C 1S -0.00027 1.08899 33 1PX 0.00000 0.00001 0.97068 34 1PY -0.00354 0.00014 0.00011 1.15236 35 1PZ -0.00529 -0.04346 0.00000 0.04503 1.07628 36 15 H 1S 0.00356 0.49901 -0.00031 -0.61123 -0.57923 37 16 H 1S -0.00222 0.50738 0.00056 0.75706 -0.37971 38 17 C 1S 0.00092 0.20291 -0.36127 -0.04636 0.25648 39 1PX 0.00185 0.38431 -0.48959 -0.05243 0.40004 40 1PY 0.00114 0.00916 -0.02118 0.07952 0.01548 41 1PZ -0.00224 -0.22322 0.35334 0.03755 -0.16289 42 18 H 1S 0.00307 -0.00200 0.01978 -0.00906 -0.01931 43 19 H 1S 0.00332 -0.00640 -0.00680 -0.00111 -0.00786 44 20 Li 1S 0.01171 0.03676 -0.00001 -0.01971 0.02155 45 1PX 0.00000 0.00000 -0.00003 0.00000 0.00000 46 1PY 0.00271 0.00081 0.00000 -0.00062 0.00156 47 1PZ 0.00296 -0.00062 0.00000 0.00075 -0.00195 36 37 38 39 40 36 15 H 1S 0.82741 37 16 H 1S 0.02481 0.88100 38 17 C 1S 0.00466 -0.01199 1.06986 39 1PX 0.00019 -0.00478 -0.00742 1.03687 40 1PY -0.01000 0.00766 0.03823 -0.03892 1.00092 41 1PZ -0.00324 0.00672 0.00608 0.06147 -0.00271 42 18 H 1S 0.06067 0.00947 0.50521 0.09950 0.39312 43 19 H 1S 0.00829 -0.01740 0.49188 -0.60376 0.40082 44 20 Li 1S 0.01880 0.00500 0.07079 0.02265 -0.03710 45 1PX 0.00000 0.00000 -0.00433 -0.00049 0.00634 46 1PY 0.00064 0.00030 0.00441 0.00353 -0.00421 47 1PZ 0.00072 0.00000 -0.00256 -0.00182 0.00598 41 42 43 44 45 41 1PZ 1.07387 42 18 H 1S 0.74314 0.91108 43 19 H 1S -0.44804 0.02005 0.87357 44 20 Li 1S 0.05775 0.05099 0.00045 0.10548 45 1PX -0.00537 -0.00090 0.00037 0.00000 0.00317 46 1PY 0.00909 0.00649 -0.00451 0.00100 0.00000 47 1PZ -0.00210 0.00086 0.00093 -0.01061 0.00000 46 47 46 1PY 0.00068 47 1PZ 0.00007 0.00141 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.06984 2 1PX 0.00000 1.03703 3 1PY 0.00000 0.00000 1.00082 4 1PZ 0.00000 0.00000 0.00000 1.07383 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09953 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.14051 7 1PY 0.00000 0.99983 8 1PZ 0.00000 0.00000 1.35616 9 3 C 1S 0.00000 0.00000 0.00000 1.09955 10 1PX 0.00000 0.00000 0.00000 0.00000 1.14053 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.99985 12 1PZ 0.00000 1.35610 13 4 C 1S 0.00000 0.00000 1.09299 14 1PX 0.00000 0.00000 0.00000 0.97855 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98346 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.83121 17 5 C 1S 0.00000 1.09300 18 1PX 0.00000 0.00000 0.97868 19 1PY 0.00000 0.00000 0.00000 0.98332 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.83121 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.08224 22 1PX 0.00000 0.99216 23 1PY 0.00000 0.00000 1.15194 24 1PZ 0.00000 0.00000 0.00000 1.42287 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.87358 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85228 27 9 H 1S 0.00000 0.90130 28 10 H 1S 0.00000 0.00000 0.91110 29 11 H 1S 0.00000 0.00000 0.00000 0.85227 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.90130 31 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 14 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 H 1S 0.83934 32 14 C 1S 0.00000 1.08899 33 1PX 0.00000 0.00000 0.97068 34 1PY 0.00000 0.00000 0.00000 1.15236 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.07628 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 17 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.82741 37 16 H 1S 0.00000 0.88100 38 17 C 1S 0.00000 0.00000 1.06986 39 1PX 0.00000 0.00000 0.00000 1.03687 40 1PY 0.00000 0.00000 0.00000 0.00000 1.00092 41 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 20 Li 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PZ 1.07387 42 18 H 1S 0.00000 0.91108 43 19 H 1S 0.00000 0.00000 0.87357 44 20 Li 1S 0.00000 0.00000 0.00000 0.10548 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00317 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 46 1PY 0.00068 47 1PZ 0.00000 0.00141 Gross orbital populations: 1 1 1 C 1S 1.06984 2 1PX 1.03703 3 1PY 1.00082 4 1PZ 1.07383 5 2 C 1S 1.09953 6 1PX 1.14051 7 1PY 0.99983 8 1PZ 1.35616 9 3 C 1S 1.09955 10 1PX 1.14053 11 1PY 0.99985 12 1PZ 1.35610 13 4 C 1S 1.09299 14 1PX 0.97855 15 1PY 0.98346 16 1PZ 0.83121 17 5 C 1S 1.09300 18 1PX 0.97868 19 1PY 0.98332 20 1PZ 0.83121 21 6 C 1S 1.08224 22 1PX 0.99216 23 1PY 1.15194 24 1PZ 1.42287 25 7 H 1S 0.87358 26 8 H 1S 0.85228 27 9 H 1S 0.90130 28 10 H 1S 0.91110 29 11 H 1S 0.85227 30 12 H 1S 0.90130 31 13 H 1S 0.83934 32 14 C 1S 1.08899 33 1PX 0.97068 34 1PY 1.15236 35 1PZ 1.07628 36 15 H 1S 0.82741 37 16 H 1S 0.88100 38 17 C 1S 1.06986 39 1PX 1.03687 40 1PY 1.00092 41 1PZ 1.07387 42 18 H 1S 0.91108 43 19 H 1S 0.87357 44 20 Li 1S 0.10548 45 1PX 0.00317 46 1PY 0.00068 47 1PZ 0.00141 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.181522 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.596032 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.596034 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 3.886205 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.886210 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.649209 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.873583 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.852276 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.901296 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.911098 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.852275 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.901304 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839336 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 4.288309 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.827411 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.881001 0.000000 0.000000 17 C 0.000000 0.000000 0.000000 0.000000 4.181521 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.911075 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 Li 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 1 C 0.000000 0.000000 2 C 0.000000 0.000000 3 C 0.000000 0.000000 4 C 0.000000 0.000000 5 C 0.000000 0.000000 6 C 0.000000 0.000000 7 H 0.000000 0.000000 8 H 0.000000 0.000000 9 H 0.000000 0.000000 10 H 0.000000 0.000000 11 H 0.000000 0.000000 12 H 0.000000 0.000000 13 H 0.000000 0.000000 14 C 0.000000 0.000000 15 H 0.000000 0.000000 16 H 0.000000 0.000000 17 C 0.000000 0.000000 18 H 0.000000 0.000000 19 H 0.873575 0.000000 20 Li 0.000000 0.110729 Mulliken charges: 1 1 C -0.181522 2 C -0.596032 3 C -0.596034 4 C 0.113795 5 C 0.113790 6 C -0.649209 7 H 0.126417 8 H 0.147724 9 H 0.098704 10 H 0.088902 11 H 0.147725 12 H 0.098696 13 H 0.160664 14 C -0.288309 15 H 0.172589 16 H 0.118999 17 C -0.181521 18 H 0.088925 19 H 0.126425 20 Li 0.889271 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.033797 2 C -0.448307 3 C -0.448310 4 C 0.212491 5 C 0.212494 6 C -0.488545 14 C 0.003279 17 C 0.033829 20 Li 0.889271 APT charges: 1 1 C -0.140825 2 C -0.827488 3 C -0.827425 4 C 0.898883 5 C 0.898826 6 C -1.619610 7 H 0.115191 8 H 0.200166 9 H 0.081812 10 H 0.064927 11 H 0.200171 12 H 0.081799 13 H 0.207520 14 C -0.258803 15 H 0.141692 16 H 0.111299 17 C -0.140805 18 H 0.064946 19 H 0.115174 20 Li 0.632512 Sum of APT charges = -0.00004 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.039294 2 C -0.627317 3 C -0.627259 4 C 0.980682 5 C 0.980638 6 C -1.412090 14 C -0.005812 17 C 0.039315 20 Li 0.632512 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.6737 Z= 5.6628 Tot= 5.7028 N-N= 2.170513565354D+02 E-N=-3.808916058430D+02 KE=-2.748219569407D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.047667 -1.112792 2 O -0.962901 -1.018358 3 O -0.956973 -1.013902 4 O -0.866428 -0.899857 5 O -0.829039 -0.884124 6 O -0.725453 -0.769848 7 O -0.675172 -0.709393 8 O -0.610646 -0.638393 9 O -0.584885 -0.621695 10 O -0.535649 -0.556599 11 O -0.520902 -0.558335 12 O -0.507620 -0.516732 13 O -0.497988 -0.553715 14 O -0.482341 -0.489911 15 O -0.432482 -0.481062 16 O -0.416671 -0.454132 17 O -0.411560 -0.452328 18 O -0.401309 -0.448013 19 O -0.393604 -0.423985 20 O -0.391658 -0.435064 21 O -0.329575 -0.379714 22 O -0.246840 -0.323146 23 V 0.042963 -0.270369 24 V 0.097898 -0.221483 25 V 0.107648 -0.211550 26 V 0.172960 -0.190800 27 V 0.179261 -0.189938 28 V 0.186692 0.442408 29 V 0.189435 0.218497 30 V 0.190049 -0.029341 31 V 0.191547 0.135115 32 V 0.192883 0.446814 33 V 0.217651 -0.184960 34 V 0.218304 -0.237819 35 V 0.220469 -0.215745 36 V 0.220759 -0.232081 37 V 0.230144 -0.240719 38 V 0.237731 -0.190360 39 V 0.239154 -0.220737 40 V 0.248408 -0.212537 41 V 0.251413 -0.212085 42 V 0.252406 -0.230774 43 V 0.256724 -0.225453 44 V 0.267351 -0.242304 45 V 0.269459 -0.236209 46 V 0.272103 -0.216219 47 V 0.289127 -0.213537 Total kinetic energy from orbitals=-2.748219569407D+01 Exact polarizability: 111.129 -0.017 79.301 0.009 13.519 36.872 Approx polarizability: 69.716 -0.004 58.944 0.008 12.762 26.644 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 --- -2.8159 -2.3618 -0.0259 -0.0024 0.1506 1.0013 Low frequencies --- 119.3835 138.0526 232.6911 Diagonal vibrational polarizability: 52.9972740 30.1350050 40.1997754 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 -- 119.3835 138.0525 232.6911 Red. masses -- 2.7884 2.0774 3.2130 Frc consts -- 0.0234 0.0233 0.1025 IR Inten -- 2.5782 0.1829 51.3740 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.05 -0.05 -0.01 0.17 -0.03 -0.03 -0.01 2 6 0.10 0.02 -0.18 0.03 -0.02 -0.06 0.10 0.00 -0.19 3 6 -0.10 0.02 -0.18 0.03 0.02 0.06 0.10 0.00 0.19 4 6 0.03 0.00 0.00 0.00 0.01 -0.11 0.04 -0.05 0.15 5 6 -0.03 0.00 0.00 0.00 -0.01 0.11 0.04 0.05 -0.15 6 6 0.00 -0.06 0.23 -0.02 0.00 0.00 0.00 0.00 0.00 7 1 -0.04 0.17 0.15 -0.02 0.17 0.39 -0.07 0.13 0.09 8 1 -0.16 0.04 -0.41 0.06 0.03 0.18 0.12 -0.05 0.27 9 1 -0.02 -0.01 -0.05 0.00 -0.03 0.26 -0.04 0.15 -0.43 10 1 -0.04 -0.14 0.14 -0.22 -0.19 0.25 -0.08 -0.18 0.08 11 1 0.16 0.04 -0.41 0.06 -0.03 -0.18 0.12 0.05 -0.27 12 1 0.02 0.00 -0.05 0.00 0.03 -0.26 -0.04 -0.15 0.43 13 1 0.00 -0.15 0.46 -0.04 0.00 0.00 0.04 0.00 0.00 14 6 0.00 0.04 0.06 0.06 0.00 0.00 -0.03 0.00 0.00 15 1 0.00 0.07 0.03 0.14 0.00 0.00 -0.05 0.00 0.00 16 1 0.00 0.06 0.08 0.13 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.02 0.05 -0.05 0.01 -0.17 -0.03 0.03 0.01 18 1 0.04 -0.14 0.14 -0.22 0.19 -0.25 -0.08 0.18 -0.08 19 1 0.04 0.17 0.15 -0.02 -0.17 -0.39 -0.07 -0.13 -0.09 20 3 0.00 -0.10 -0.09 0.03 0.00 0.00 -0.31 0.00 0.00 4 5 6 A A A Frequencies -- 241.6773 276.1880 330.7962 Red. masses -- 3.4976 3.7178 5.6842 Frc consts -- 0.1204 0.1671 0.3665 IR Inten -- 45.2626 11.5528 1.0835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.03 -0.01 0.03 -0.05 0.06 0.19 0.21 0.01 2 6 0.01 0.07 0.03 0.17 -0.01 0.00 -0.01 0.14 -0.07 3 6 -0.01 0.07 0.03 -0.17 -0.01 0.00 -0.01 -0.14 0.07 4 6 0.02 0.08 0.01 0.05 0.05 -0.02 -0.18 0.19 0.00 5 6 -0.02 0.08 0.01 -0.05 0.05 -0.02 -0.18 -0.19 0.00 6 6 0.00 0.09 0.02 0.00 0.17 -0.05 -0.13 0.00 0.00 7 1 -0.07 0.14 0.12 -0.06 0.06 0.04 0.20 0.20 0.03 8 1 0.00 0.11 0.05 -0.17 -0.02 -0.08 0.02 0.03 0.14 9 1 -0.01 0.07 -0.01 0.03 -0.01 -0.09 -0.17 -0.17 -0.01 10 1 -0.28 -0.02 0.00 0.00 -0.04 0.05 0.16 0.18 0.02 11 1 0.00 0.11 0.05 0.17 -0.02 -0.08 0.02 -0.03 -0.14 12 1 0.01 0.07 -0.01 -0.03 -0.01 -0.09 -0.17 0.17 0.01 13 1 0.00 0.11 -0.03 0.00 0.20 -0.16 0.05 0.00 0.00 14 6 0.00 -0.16 -0.14 0.00 -0.28 0.07 0.19 0.00 0.00 15 1 0.00 -0.35 0.04 0.00 -0.47 0.25 0.33 0.00 0.00 16 1 0.00 -0.31 -0.39 0.00 -0.44 -0.22 0.01 0.00 0.00 17 6 0.07 0.03 -0.01 -0.03 -0.05 0.06 0.19 -0.21 -0.01 18 1 0.28 -0.02 0.00 0.00 -0.04 0.05 0.16 -0.18 -0.02 19 1 0.07 0.14 0.12 0.06 0.06 0.04 0.20 -0.20 -0.03 20 3 0.00 -0.49 0.09 0.00 0.29 -0.11 -0.23 0.00 0.00 7 8 9 A A A Frequencies -- 363.5312 400.8336 455.3149 Red. masses -- 2.6408 4.0192 1.9907 Frc consts -- 0.2056 0.3805 0.2432 IR Inten -- 6.7863 15.5312 54.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.02 -0.09 -0.02 0.05 0.05 -0.05 -0.02 0.01 2 6 0.11 -0.01 0.02 0.00 0.03 -0.02 0.04 -0.01 -0.07 3 6 -0.11 -0.01 0.02 0.00 -0.03 0.02 -0.04 -0.01 -0.07 4 6 0.04 0.02 0.06 -0.10 -0.02 0.18 0.00 -0.05 0.14 5 6 -0.04 0.02 0.06 -0.10 0.02 -0.18 0.00 -0.05 0.14 6 6 0.00 0.12 0.01 -0.07 0.00 0.00 0.00 0.07 -0.13 7 1 0.06 -0.18 -0.35 -0.02 0.15 0.15 -0.03 0.12 0.18 8 1 -0.10 -0.03 0.08 0.04 -0.02 0.19 -0.05 0.04 -0.10 9 1 0.03 -0.06 0.11 -0.13 0.08 -0.41 0.07 -0.14 0.39 10 1 0.35 0.10 -0.15 -0.10 -0.01 0.08 -0.17 -0.16 0.08 11 1 0.10 -0.03 0.08 0.04 0.02 -0.19 0.05 0.04 -0.10 12 1 -0.03 -0.06 0.11 -0.13 -0.08 0.41 -0.07 -0.14 0.39 13 1 0.00 0.15 -0.09 -0.03 0.00 0.00 0.00 0.20 -0.46 14 6 0.00 0.04 0.10 0.01 0.00 0.00 0.00 0.06 -0.06 15 1 0.00 0.15 -0.01 0.08 0.00 0.00 0.00 0.14 -0.13 16 1 0.00 0.13 0.25 -0.02 0.00 0.00 0.00 0.13 0.07 17 6 -0.13 -0.02 -0.09 -0.02 -0.05 -0.05 0.05 -0.02 0.01 18 1 -0.35 0.10 -0.15 -0.10 0.01 -0.08 0.17 -0.16 0.08 19 1 -0.06 -0.18 -0.35 -0.02 -0.15 -0.15 0.03 0.12 0.18 20 3 0.00 -0.25 -0.08 0.56 0.00 0.00 0.00 0.02 0.00 10 11 12 A A A Frequencies -- 520.7148 529.0966 676.6239 Red. masses -- 4.4465 2.6180 4.3101 Frc consts -- 0.7103 0.4318 1.1626 IR Inten -- 62.9052 53.6319 1.5572 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.09 0.05 -0.08 -0.10 -0.01 -0.05 -0.15 -0.01 2 6 -0.08 0.03 0.03 0.06 -0.03 0.11 0.24 0.00 0.12 3 6 0.08 0.03 0.03 -0.06 -0.03 0.11 0.24 0.00 -0.12 4 6 -0.02 -0.03 0.06 0.07 0.02 -0.04 -0.11 0.19 0.05 5 6 0.02 -0.03 0.06 -0.07 0.02 -0.04 -0.11 -0.19 -0.05 6 6 0.00 -0.11 -0.03 0.00 0.10 0.11 -0.06 0.00 0.00 7 1 0.01 0.06 0.03 -0.01 -0.05 0.15 -0.13 -0.14 -0.13 8 1 0.12 0.02 0.21 -0.02 0.03 0.21 0.30 0.03 0.22 9 1 -0.02 -0.02 0.26 -0.03 0.01 -0.22 -0.16 -0.14 0.21 10 1 0.03 0.12 0.03 -0.25 -0.11 0.00 -0.03 -0.05 -0.06 11 1 -0.12 0.02 0.21 0.02 0.03 0.21 0.30 -0.03 -0.22 12 1 0.02 -0.02 0.26 0.03 0.01 -0.22 -0.16 0.14 -0.21 13 1 0.00 -0.10 -0.02 0.00 0.06 0.18 0.18 0.00 0.00 14 6 0.00 -0.02 0.05 0.00 0.07 -0.14 -0.09 0.00 0.00 15 1 0.00 -0.22 0.22 0.00 0.35 -0.38 -0.27 0.00 0.00 16 1 0.00 -0.18 -0.22 0.00 0.29 0.25 0.11 0.00 0.00 17 6 0.00 0.09 0.05 0.08 -0.10 -0.01 -0.05 0.15 0.01 18 1 -0.03 0.12 0.03 0.25 -0.11 0.00 -0.03 0.05 0.06 19 1 -0.01 0.06 0.03 0.01 -0.05 0.15 -0.13 0.14 0.13 20 3 0.00 -0.07 -0.67 0.00 0.04 -0.22 -0.01 0.00 0.00 13 14 15 A A A Frequencies -- 723.8031 775.4658 790.6831 Red. masses -- 1.1528 1.2209 2.1247 Frc consts -- 0.3558 0.4326 0.7826 IR Inten -- 207.6973 0.0010 4.2580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 -0.02 -0.05 0.02 0.06 -0.01 2 6 -0.02 0.00 0.03 0.04 0.01 -0.03 -0.02 -0.03 -0.05 3 6 0.02 0.00 0.03 0.04 -0.01 0.03 0.02 -0.03 -0.05 4 6 -0.01 -0.01 0.04 -0.01 0.04 -0.04 0.13 -0.11 -0.03 5 6 0.01 -0.01 0.04 -0.01 -0.04 0.04 -0.13 -0.11 -0.03 6 6 0.00 -0.04 0.06 -0.02 0.00 0.00 0.00 0.07 0.12 7 1 0.00 -0.08 -0.07 0.00 0.15 0.15 0.06 0.07 0.08 8 1 -0.09 0.05 -0.35 -0.12 0.07 -0.57 0.14 0.03 0.39 9 1 -0.06 0.10 -0.35 -0.07 0.04 -0.18 -0.08 -0.11 -0.12 10 1 0.03 0.10 -0.05 -0.16 -0.18 0.05 0.02 -0.06 0.06 11 1 0.09 0.05 -0.35 -0.12 -0.07 0.57 -0.14 0.03 0.39 12 1 0.06 0.10 -0.35 -0.07 -0.04 0.18 0.08 -0.11 -0.12 13 1 0.00 0.22 -0.59 0.02 0.00 0.00 0.00 0.25 -0.37 14 6 0.00 0.01 -0.01 -0.01 0.00 0.00 0.00 0.09 0.00 15 1 0.00 0.00 0.00 -0.10 0.00 0.00 0.00 -0.19 0.25 16 1 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.13 -0.35 17 6 0.02 0.01 0.01 0.01 0.02 0.05 -0.02 0.06 -0.01 18 1 -0.03 0.10 -0.05 -0.16 0.18 -0.05 -0.02 -0.06 0.06 19 1 0.00 -0.08 -0.07 0.00 -0.15 -0.15 -0.06 0.07 0.08 20 3 0.00 -0.01 -0.04 0.03 0.00 0.00 0.00 0.02 0.05 16 17 18 A A A Frequencies -- 832.3971 857.1933 886.3112 Red. masses -- 2.2674 1.9393 1.5161 Frc consts -- 0.9257 0.8395 0.7017 IR Inten -- 6.6161 35.1159 84.6264 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.02 0.04 0.07 0.05 0.00 -0.05 -0.01 0.12 2 6 -0.10 0.00 -0.02 0.05 -0.06 0.09 0.03 0.00 -0.06 3 6 0.10 0.00 -0.02 -0.05 -0.06 0.09 0.03 0.00 0.06 4 6 0.07 -0.06 0.00 0.01 -0.04 0.02 0.01 0.03 -0.04 5 6 -0.07 -0.06 0.00 -0.01 -0.04 0.02 0.01 -0.03 0.04 6 6 0.00 0.20 -0.03 0.00 0.02 -0.10 -0.02 0.00 0.00 7 1 -0.11 -0.25 -0.24 0.16 0.02 0.15 -0.12 -0.25 -0.30 8 1 0.02 0.17 -0.32 -0.16 -0.05 -0.33 -0.05 0.01 -0.23 9 1 -0.02 -0.10 0.09 0.01 -0.05 -0.11 -0.05 0.06 -0.23 10 1 0.17 0.17 -0.06 -0.05 -0.01 0.01 0.36 0.21 -0.01 11 1 -0.01 0.17 -0.32 0.16 -0.05 -0.34 -0.05 -0.01 0.23 12 1 0.01 -0.10 0.09 -0.01 -0.05 -0.11 -0.05 -0.06 0.23 13 1 0.00 -0.01 0.44 0.00 -0.19 0.42 0.02 0.00 0.00 14 6 0.00 0.00 0.05 0.00 0.14 -0.08 -0.01 0.00 0.00 15 1 0.00 -0.04 0.06 0.00 -0.17 0.20 0.18 0.00 0.00 16 1 0.00 -0.03 -0.01 0.00 -0.11 -0.46 0.10 0.00 0.00 17 6 0.12 -0.02 0.04 -0.07 0.05 0.00 -0.05 0.01 -0.12 18 1 -0.17 0.17 -0.06 0.05 -0.01 0.01 0.36 -0.21 0.01 19 1 0.11 -0.25 -0.24 -0.16 0.02 0.14 -0.12 0.25 0.30 20 3 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 19 20 21 A A A Frequencies -- 956.7461 960.4720 971.4187 Red. masses -- 2.6176 1.6101 2.1653 Frc consts -- 1.4117 0.8751 1.2039 IR Inten -- 17.6881 8.9225 26.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.02 -0.07 0.00 0.07 0.02 -0.01 -0.09 0.01 2 6 -0.15 -0.01 0.01 0.07 -0.02 -0.03 -0.04 -0.04 -0.01 3 6 0.15 -0.01 0.01 0.07 0.02 0.03 0.04 -0.04 -0.01 4 6 -0.02 -0.02 0.01 -0.01 -0.07 0.09 -0.11 0.09 -0.05 5 6 0.02 -0.02 0.01 -0.01 0.07 -0.09 0.11 0.09 -0.05 6 6 0.00 0.17 0.05 -0.04 0.00 0.00 0.00 0.07 0.13 7 1 0.19 0.23 0.29 -0.09 0.09 -0.07 0.09 -0.20 0.02 8 1 0.06 -0.15 -0.24 -0.03 0.03 -0.29 0.02 -0.20 -0.08 9 1 0.04 -0.02 -0.08 0.00 -0.02 0.55 0.22 -0.07 0.27 10 1 -0.15 -0.20 0.07 0.05 0.06 0.02 0.10 -0.15 0.06 11 1 -0.06 -0.15 -0.24 -0.03 -0.03 0.29 -0.02 -0.20 -0.08 12 1 -0.04 -0.02 -0.08 0.00 0.02 -0.55 -0.22 -0.07 0.27 13 1 0.00 0.13 0.09 -0.14 0.00 0.00 0.00 0.20 -0.22 14 6 0.00 -0.13 0.03 -0.05 0.00 0.00 0.00 0.12 -0.02 15 1 0.00 0.11 -0.16 0.16 0.00 0.00 0.00 -0.18 0.23 16 1 0.00 0.08 0.36 -0.25 0.00 0.00 0.00 -0.16 -0.43 17 6 -0.14 0.02 -0.07 0.00 -0.07 -0.02 0.01 -0.09 0.01 18 1 0.15 -0.20 0.07 0.05 -0.06 -0.02 -0.10 -0.15 0.06 19 1 -0.19 0.23 0.29 -0.09 -0.09 0.07 -0.09 -0.20 0.02 20 3 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 -0.04 22 23 24 A A A Frequencies -- 977.1652 995.4631 1062.2100 Red. masses -- 1.7477 2.1111 2.1133 Frc consts -- 0.9832 1.2326 1.4048 IR Inten -- 68.0807 13.8199 21.7197 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.02 -0.02 -0.11 -0.01 0.05 0.06 0.14 2 6 0.01 0.00 0.07 -0.09 0.06 -0.10 0.02 -0.03 -0.07 3 6 -0.01 0.00 0.07 -0.09 -0.06 0.10 -0.02 -0.03 -0.07 4 6 0.08 -0.01 -0.12 -0.02 0.04 0.10 -0.04 -0.02 0.01 5 6 -0.08 -0.01 -0.12 -0.02 -0.04 -0.10 0.04 -0.02 0.01 6 6 0.00 -0.07 0.06 0.05 0.00 0.00 0.00 0.05 0.02 7 1 0.03 0.03 0.02 0.09 -0.18 0.02 0.20 -0.27 0.00 8 1 -0.10 0.07 -0.27 -0.13 -0.06 -0.15 0.03 -0.27 0.12 9 1 0.00 -0.14 0.52 0.18 -0.27 0.33 0.12 -0.09 -0.05 10 1 -0.06 0.13 -0.05 0.06 -0.08 0.00 0.03 0.40 -0.12 11 1 0.10 0.07 -0.27 -0.13 0.06 0.15 -0.03 -0.27 0.12 12 1 0.00 -0.14 0.52 0.18 0.27 -0.33 -0.12 -0.09 -0.05 13 1 0.00 0.07 -0.28 0.23 0.00 0.00 0.00 0.04 0.02 14 6 0.00 -0.04 -0.03 0.09 0.00 0.00 0.00 -0.05 -0.17 15 1 0.00 0.08 -0.11 -0.14 0.00 0.00 0.00 0.11 -0.25 16 1 0.00 0.07 0.14 0.45 0.00 0.00 0.00 0.09 0.10 17 6 -0.02 0.04 0.02 -0.02 0.11 0.01 -0.05 0.06 0.14 18 1 0.07 0.13 -0.05 0.06 0.08 0.00 -0.03 0.40 -0.12 19 1 -0.03 0.03 0.02 0.09 0.18 -0.02 -0.20 -0.27 0.00 20 3 0.00 0.01 0.02 0.03 0.00 0.00 0.00 -0.01 0.01 25 26 27 A A A Frequencies -- 1106.8840 1163.4258 1164.4052 Red. masses -- 1.1593 1.1949 1.3792 Frc consts -- 0.8368 0.9529 1.1017 IR Inten -- 14.3597 8.8709 27.0133 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.00 -0.05 -0.04 -0.04 0.04 -0.07 0.01 2 6 0.04 0.00 -0.02 0.00 -0.01 -0.01 -0.02 0.05 -0.03 3 6 0.04 0.00 0.02 0.00 0.01 0.01 0.02 0.05 -0.03 4 6 0.01 -0.02 -0.01 -0.01 0.02 0.00 0.05 0.03 0.01 5 6 0.01 0.02 0.01 -0.01 -0.02 0.00 -0.05 0.03 0.01 6 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 7 1 0.20 -0.21 0.09 0.12 -0.19 0.03 0.38 -0.34 0.21 8 1 0.01 -0.08 -0.05 0.00 -0.11 0.00 0.01 0.18 0.00 9 1 -0.06 0.08 0.02 0.00 -0.02 -0.01 -0.27 0.23 0.08 10 1 -0.36 0.39 -0.25 -0.08 -0.06 -0.02 -0.09 0.02 -0.05 11 1 0.01 0.08 0.05 0.00 0.11 0.00 -0.01 0.18 0.00 12 1 -0.06 -0.08 -0.02 -0.01 0.02 0.01 0.27 0.23 0.08 13 1 -0.12 0.00 0.00 0.10 0.00 0.00 0.00 -0.03 0.01 14 6 0.06 0.00 0.00 0.07 0.00 0.00 0.00 0.01 0.00 15 1 -0.17 0.00 0.00 0.73 0.00 0.00 0.00 -0.08 0.09 16 1 0.20 0.00 0.00 -0.54 0.00 0.00 0.00 -0.02 -0.01 17 6 -0.04 -0.03 0.00 -0.05 0.04 0.04 -0.04 -0.07 0.01 18 1 -0.36 -0.38 0.25 -0.08 0.06 0.02 0.09 0.02 -0.05 19 1 0.20 0.21 -0.09 0.12 0.19 -0.03 -0.38 -0.33 0.21 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 28 29 30 A A A Frequencies -- 1189.2339 1190.8429 1256.4126 Red. masses -- 1.3995 1.3513 1.0436 Frc consts -- 1.1662 1.1291 0.9706 IR Inten -- 0.8393 0.0862 37.0007 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 0.06 -0.05 0.00 -0.05 0.00 0.02 0.01 2 6 -0.03 0.02 0.01 0.02 0.02 0.03 0.01 0.00 0.00 3 6 0.03 0.02 0.01 0.01 -0.02 -0.03 0.01 0.00 0.00 4 6 0.03 0.01 0.01 0.01 -0.02 -0.01 0.01 0.01 0.00 5 6 -0.03 0.01 0.01 0.01 0.02 0.01 0.01 -0.01 0.00 6 6 0.00 -0.01 -0.01 -0.05 0.00 0.00 -0.04 0.00 0.00 7 1 -0.14 0.10 -0.10 -0.22 0.22 -0.11 0.26 -0.19 0.18 8 1 0.01 0.02 -0.02 0.00 -0.43 -0.02 0.00 -0.37 -0.02 9 1 -0.17 0.14 0.04 -0.09 0.09 0.03 -0.07 0.06 0.03 10 1 0.48 -0.29 0.24 0.10 -0.08 0.02 0.24 -0.13 0.12 11 1 -0.01 0.03 -0.02 0.00 0.42 0.02 0.00 0.37 0.02 12 1 0.16 0.14 0.04 -0.09 -0.09 -0.03 -0.07 -0.06 -0.03 13 1 0.00 -0.01 0.00 -0.32 0.00 0.00 -0.09 0.00 0.00 14 6 0.00 -0.02 -0.14 0.12 0.00 0.00 -0.02 0.00 0.00 15 1 0.00 0.06 -0.18 0.18 0.00 0.00 -0.40 0.00 0.00 16 1 0.00 0.00 -0.08 0.42 0.00 0.00 -0.28 0.00 0.00 17 6 -0.05 -0.02 0.06 -0.05 0.00 0.05 0.00 -0.02 -0.01 18 1 -0.48 -0.29 0.24 0.12 0.08 -0.03 0.24 0.13 -0.12 19 1 0.13 0.09 -0.10 -0.23 -0.22 0.11 0.26 0.19 -0.18 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 31 32 33 A A A Frequencies -- 1283.5649 1287.3558 1290.0987 Red. masses -- 1.0706 1.0962 1.1180 Frc consts -- 1.0393 1.0704 1.0964 IR Inten -- 12.6614 14.7116 2.9231 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.04 -0.01 -0.05 -0.04 -0.02 2 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 1 0.20 -0.08 0.19 0.00 0.18 0.21 0.00 0.29 0.35 8 1 0.01 0.46 0.04 -0.01 -0.15 -0.01 0.00 0.10 0.00 9 1 0.26 -0.22 -0.09 -0.09 0.07 0.03 -0.03 0.03 0.01 10 1 0.22 -0.05 0.06 0.15 0.23 -0.13 0.36 0.31 -0.16 11 1 -0.01 0.46 0.04 0.01 -0.15 -0.01 0.00 -0.10 0.00 12 1 -0.26 -0.22 -0.09 0.09 0.07 0.03 -0.03 -0.03 -0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.18 0.00 0.00 14 6 0.00 -0.04 0.01 0.00 0.00 0.07 0.04 0.00 0.00 15 1 0.00 0.13 -0.15 0.00 0.42 -0.37 -0.05 0.00 0.00 16 1 0.00 -0.06 -0.06 0.00 -0.27 -0.44 -0.14 0.00 0.00 17 6 0.01 0.02 -0.01 0.01 -0.04 -0.01 -0.05 0.04 0.02 18 1 -0.22 -0.05 0.06 -0.15 0.23 -0.13 0.36 -0.31 0.16 19 1 -0.20 -0.08 0.18 0.00 0.18 0.21 0.00 -0.29 -0.35 20 3 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 34 35 36 A A A Frequencies -- 1298.6467 1301.9815 1328.9903 Red. masses -- 1.1200 1.1021 1.5289 Frc consts -- 1.1129 1.1007 1.5910 IR Inten -- 25.0521 30.8330 19.9588 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.01 0.02 0.05 0.01 -0.03 0.00 0.02 2 6 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.02 -0.03 -0.07 0.01 -0.26 -0.28 -0.23 0.04 -0.25 8 1 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 0.10 0.00 9 1 -0.26 0.25 0.11 -0.02 0.01 0.01 0.06 -0.05 -0.02 10 1 -0.02 -0.08 0.05 -0.29 -0.25 0.15 -0.09 -0.03 0.03 11 1 -0.02 0.03 -0.01 0.00 0.01 0.00 0.00 -0.10 0.00 12 1 -0.26 -0.25 -0.11 0.02 0.01 0.01 0.06 0.05 0.02 13 1 0.80 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.02 0.00 0.00 0.00 -0.02 0.05 0.21 0.00 0.00 15 1 -0.04 0.00 0.00 0.00 0.36 -0.32 -0.57 0.00 0.00 16 1 0.17 0.00 0.00 0.00 -0.20 -0.31 -0.58 0.00 0.00 17 6 -0.02 -0.05 0.01 -0.02 0.05 0.01 -0.03 0.00 -0.02 18 1 -0.02 0.08 -0.05 0.29 -0.25 0.15 -0.09 0.03 -0.03 19 1 -0.02 0.03 0.07 -0.01 -0.26 -0.28 -0.23 -0.04 0.25 20 3 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 37 38 39 A A A Frequencies -- 1342.3771 1349.8918 1377.0005 Red. masses -- 1.6098 1.6238 1.4296 Frc consts -- 1.7091 1.7433 1.5972 IR Inten -- 0.1560 1.1337 0.0241 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 0.06 0.11 -0.09 0.06 0.03 -0.06 0.02 2 6 -0.03 -0.01 -0.02 -0.03 0.01 -0.01 -0.04 0.08 -0.01 3 6 -0.03 0.01 0.02 0.03 0.01 -0.01 -0.04 -0.08 0.01 4 6 -0.01 -0.01 -0.01 -0.02 0.00 0.00 0.05 0.04 0.02 5 6 -0.01 0.01 0.01 0.02 0.00 0.00 0.05 -0.04 -0.02 6 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.05 0.00 0.00 7 1 -0.18 0.20 -0.07 -0.27 0.22 -0.18 -0.02 0.00 -0.02 8 1 -0.03 -0.45 -0.03 0.03 0.41 0.03 -0.01 0.18 0.03 9 1 -0.01 0.00 0.00 0.11 -0.08 -0.04 -0.44 0.39 0.17 10 1 -0.20 0.22 -0.15 -0.25 0.19 -0.14 -0.04 0.00 -0.01 11 1 -0.03 0.45 0.03 -0.03 0.41 0.03 -0.01 -0.18 -0.03 12 1 -0.01 0.00 -0.01 -0.11 -0.08 -0.04 -0.44 -0.39 -0.17 13 1 0.29 0.00 0.00 0.00 0.00 0.00 -0.35 0.00 0.00 14 6 -0.06 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 15 1 0.01 0.00 0.00 0.00 0.04 0.00 0.02 0.00 0.00 16 1 -0.27 0.00 0.00 0.00 -0.06 -0.15 -0.15 0.00 0.00 17 6 0.11 0.09 -0.06 -0.11 -0.09 0.06 0.03 0.06 -0.02 18 1 -0.20 -0.22 0.15 0.25 0.19 -0.14 -0.04 0.00 0.01 19 1 -0.18 -0.20 0.07 0.27 0.22 -0.18 -0.02 0.01 0.02 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 41 42 A A A Frequencies -- 1416.3190 1531.5152 1666.2714 Red. masses -- 1.8270 5.4473 7.9465 Frc consts -- 2.1592 7.5279 12.9992 IR Inten -- 5.7324 519.6697 1231.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 0.01 -0.01 0.05 0.00 0.00 0.05 -0.01 2 6 -0.03 0.14 0.01 0.00 -0.19 -0.05 -0.12 -0.33 -0.05 3 6 0.03 0.14 0.01 0.00 0.19 0.05 -0.12 0.33 0.05 4 6 0.10 0.02 0.02 -0.19 0.06 0.01 0.23 0.31 0.11 5 6 -0.10 0.02 0.02 -0.19 -0.06 -0.01 0.23 -0.31 -0.11 6 6 0.00 -0.08 -0.03 0.49 0.00 0.00 -0.21 0.00 0.00 7 1 0.03 -0.06 -0.01 -0.04 0.06 0.00 -0.13 0.16 -0.01 8 1 -0.01 -0.32 -0.05 -0.08 -0.32 -0.05 -0.04 0.03 0.05 9 1 0.40 -0.40 -0.17 -0.21 0.09 0.00 0.02 -0.12 0.06 10 1 0.00 -0.06 0.02 -0.02 0.09 -0.04 -0.05 0.08 -0.07 11 1 0.01 -0.32 -0.05 -0.08 0.32 0.05 -0.04 -0.03 -0.05 12 1 -0.40 -0.40 -0.17 -0.21 -0.09 0.00 0.02 0.12 -0.06 13 1 0.00 -0.06 -0.01 -0.48 0.00 0.00 -0.45 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.06 0.00 0.00 0.04 0.00 0.00 16 1 0.00 -0.03 -0.04 0.07 0.00 0.00 0.04 0.00 0.00 17 6 -0.01 -0.05 0.01 -0.01 -0.05 0.00 0.00 -0.05 0.01 18 1 0.00 -0.06 0.02 -0.02 -0.09 0.04 -0.05 -0.08 0.07 19 1 -0.03 -0.06 -0.01 -0.04 -0.06 0.00 -0.13 -0.16 0.01 20 3 0.00 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 0.00 43 44 45 A A A Frequencies -- 1740.0626 2644.5607 2645.8610 Red. masses -- 10.3072 1.0793 1.0810 Frc consts -- 18.3873 4.4474 4.4586 IR Inten -- 244.6305 14.7927 15.8060 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 0.01 0.03 0.00 -0.05 -0.03 0.00 0.05 2 6 0.12 0.38 0.09 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.12 0.38 0.09 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.27 -0.38 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.27 -0.38 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.14 0.06 0.00 0.00 0.00 0.00 0.00 0.00 7 1 0.11 -0.12 0.00 -0.33 -0.25 0.21 0.36 0.27 -0.23 8 1 -0.09 0.04 0.04 -0.02 0.00 0.01 -0.02 0.00 0.01 9 1 -0.11 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.04 -0.10 0.08 -0.02 0.27 0.42 0.02 -0.28 -0.44 11 1 0.09 0.04 0.04 0.02 0.00 0.01 -0.02 0.00 -0.01 12 1 0.11 0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 15 1 0.00 -0.01 0.03 0.00 -0.11 -0.12 0.00 0.00 0.00 16 1 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 17 6 0.00 -0.06 0.01 -0.03 0.00 -0.05 -0.03 0.00 -0.05 18 1 -0.04 -0.10 0.08 0.02 0.28 0.44 0.02 0.26 0.42 19 1 -0.11 -0.12 0.00 0.34 -0.26 0.22 0.34 -0.26 0.22 20 3 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2664.6425 2703.8823 2706.2910 Red. masses -- 1.0816 1.0652 1.0657 Frc consts -- 4.5246 4.5885 4.5988 IR Inten -- 31.3135 16.1093 9.8908 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 4 6 0.00 0.00 0.00 0.03 -0.03 0.00 -0.03 0.04 0.00 5 6 0.00 0.00 0.00 -0.04 -0.04 0.00 -0.03 -0.04 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 7 1 -0.10 -0.07 0.07 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 0.00 0.00 0.00 -0.09 0.00 0.02 -0.07 0.00 0.02 9 1 0.00 0.00 0.00 0.49 0.51 0.06 0.47 0.49 0.06 10 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 11 1 0.00 0.00 0.00 0.08 0.00 0.02 -0.08 0.00 -0.02 12 1 0.00 0.00 0.00 -0.46 0.49 0.06 0.49 -0.52 -0.06 13 1 0.00 0.00 0.00 0.00 -0.15 -0.06 0.00 0.00 0.00 14 6 0.00 -0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.47 0.54 0.00 -0.01 -0.01 0.00 0.00 0.00 16 1 0.00 0.56 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 19 1 0.10 -0.07 0.07 0.01 0.00 0.00 0.01 0.00 0.00 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2724.8302 2725.6232 2740.0220 Red. masses -- 1.0488 1.0489 1.0528 Frc consts -- 4.5880 4.5911 4.6572 IR Inten -- 18.5810 9.1411 22.3648 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 0.01 -0.02 -0.04 -0.01 0.01 0.01 0.01 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 1 -0.32 -0.22 0.23 0.39 0.27 -0.28 -0.04 -0.02 0.03 8 1 -0.05 0.00 0.02 -0.03 0.00 0.01 -0.03 0.00 0.01 9 1 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 10 1 0.04 -0.20 -0.35 -0.05 0.26 0.47 0.01 -0.08 -0.13 11 1 0.04 0.00 0.01 -0.04 0.00 -0.01 0.03 0.00 0.01 12 1 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 0.00 13 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 14 6 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.06 15 1 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.47 -0.47 16 1 0.00 -0.22 0.13 0.00 0.02 -0.01 0.00 0.62 -0.34 17 6 -0.02 0.04 0.01 -0.02 0.03 0.01 -0.01 0.01 0.01 18 1 -0.05 -0.25 -0.44 -0.04 -0.21 -0.38 -0.01 -0.08 -0.13 19 1 0.39 -0.27 0.28 0.32 -0.22 0.23 0.04 -0.02 0.03 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 53 54 A A A Frequencies -- 2756.1816 2756.7817 2763.0321 Red. masses -- 1.0688 1.0662 1.0714 Frc consts -- 4.7838 4.7740 4.8193 IR Inten -- 228.2435 77.2310 44.8602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.00 -0.01 0.04 0.00 0.01 0.03 0.00 0.01 3 6 -0.05 0.00 0.01 -0.04 0.00 0.01 -0.03 0.00 0.01 4 6 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 5 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 0.00 0.04 0.01 0.00 -0.06 -0.02 7 1 0.03 0.02 -0.02 -0.03 -0.02 0.02 -0.03 -0.02 0.02 8 1 0.66 -0.01 -0.18 0.57 -0.01 -0.16 0.38 -0.01 -0.10 9 1 0.05 0.05 0.01 0.00 0.01 0.00 0.10 0.10 0.01 10 1 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 11 1 0.69 0.01 0.19 -0.54 -0.01 -0.15 -0.38 -0.01 -0.10 12 1 0.05 -0.05 -0.01 0.00 0.00 0.00 -0.10 0.10 0.01 13 1 0.00 0.01 0.01 0.00 -0.53 -0.21 0.00 0.75 0.30 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.00 -0.01 16 1 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.00 -0.01 -0.02 19 1 0.03 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.02 0.02 20 3 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 3 and mass 7.01600 Molecular mass: 114.10208 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 789.78077 844.091921340.45542 X 1.00000 0.00006 0.00001 Y -0.00006 0.99994 0.01104 Z -0.00001 -0.01104 0.99994 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.10967 0.10261 0.06462 Rotational constants (GHZ): 2.28512 2.13809 1.34636 Zero-point vibrational energy 419836.7 (Joules/Mol) 100.34339 (Kcal/Mol) Warning -- explicit consideration of 11 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 171.77 198.63 334.79 347.72 397.37 (Kelvin) 475.94 523.04 576.71 655.10 749.19 761.25 973.51 1041.39 1115.72 1137.62 1197.63 1233.31 1275.20 1376.54 1381.90 1397.65 1405.92 1432.25 1528.28 1592.56 1673.91 1675.32 1711.04 1713.36 1807.70 1846.76 1852.22 1856.16 1868.46 1873.26 1912.12 1931.38 1942.19 1981.19 2037.76 2203.51 2397.39 2503.56 3804.93 3806.80 3833.82 3890.28 3893.74 3920.42 3921.56 3942.28 3965.53 3966.39 3975.38 Zero-point correction= 0.159907 (Hartree/Particle) Thermal correction to Energy= 0.168311 Thermal correction to Enthalpy= 0.169255 Thermal correction to Gibbs Free Energy= 0.127666 Sum of electronic and zero-point Energies= 0.197001 Sum of electronic and thermal Energies= 0.205405 Sum of electronic and thermal Enthalpies= 0.206349 Sum of electronic and thermal Free Energies= 0.164759 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 105.617 33.355 87.533 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.111 Rotational 0.889 2.981 28.282 Vibrational 103.839 27.394 19.139 Vibration 1 0.609 1.933 3.110 Vibration 2 0.614 1.915 2.831 Vibration 3 0.653 1.791 1.858 Vibration 4 0.658 1.776 1.791 Vibration 5 0.678 1.717 1.557 Vibration 6 0.713 1.614 1.256 Vibration 7 0.737 1.547 1.107 Vibration 8 0.767 1.468 0.960 Vibration 9 0.814 1.349 0.780 Vibration 10 0.876 1.204 0.608 Vibration 11 0.884 1.186 0.589 Q Log10(Q) Ln(Q) Total Bot 0.189646D-58 -58.722057 -135.212532 Total V=0 0.676190D+15 14.830069 34.147496 Vib (Bot) 0.116984D-71 -71.931873 -165.629258 Vib (Bot) 1 0.171202D+01 0.233508 0.537673 Vib (Bot) 2 0.147366D+01 0.168396 0.387746 Vib (Bot) 3 0.845436D+00 -0.072919 -0.167903 Vib (Bot) 4 0.810712D+00 -0.091134 -0.209843 Vib (Bot) 5 0.697519D+00 -0.156444 -0.360226 Vib (Bot) 6 0.564561D+00 -0.248289 -0.571706 Vib (Bot) 7 0.503006D+00 -0.298427 -0.687154 Vib (Bot) 8 0.444393D+00 -0.352233 -0.811046 Vib (Bot) 9 0.375005D+00 -0.425963 -0.980815 Vib (Bot) 10 0.309782D+00 -0.508944 -1.171887 Vib (Bot) 11 0.302522D+00 -0.519243 -1.195600 Vib (V=0) 0.417112D+02 1.620253 3.730770 Vib (V=0) 1 0.228354D+01 0.358608 0.825726 Vib (V=0) 2 0.205617D+01 0.313059 0.720844 Vib (V=0) 3 0.148222D+01 0.170914 0.393543 Vib (V=0) 4 0.145250D+01 0.162116 0.373285 Vib (V=0) 5 0.135821D+01 0.132968 0.306171 Vib (V=0) 6 0.125414D+01 0.098347 0.226451 Vib (V=0) 7 0.120924D+01 0.082511 0.189988 Vib (V=0) 8 0.116894D+01 0.067793 0.156100 Vib (V=0) 9 0.112500D+01 0.051154 0.117786 Vib (V=0) 10 0.108819D+01 0.036704 0.084514 Vib (V=0) 11 0.108440D+01 0.035188 0.081024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.479066D+08 7.680396 17.684764 Rotational 0.338393D+06 5.529421 12.731962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001653 -0.000025265 0.000011518 2 6 0.000011718 0.000017514 -0.000026610 3 6 0.000011738 -0.000016213 -0.000006524 4 6 -0.000020989 0.000000678 0.000015113 5 6 0.000016909 0.000025824 0.000032555 6 6 -0.000007681 -0.000017590 -0.000025897 7 1 0.000004637 0.000006690 0.000007370 8 1 -0.000002707 0.000004437 -0.000005956 9 1 0.000000565 -0.000006792 0.000003207 10 1 -0.000003042 0.000001245 -0.000004232 11 1 0.000000420 -0.000012496 -0.000000213 12 1 0.000008190 0.000022036 0.000011876 13 1 -0.000010743 0.000010674 -0.000003015 14 6 -0.000003891 0.000007039 -0.000001950 15 1 0.000004543 0.000001364 0.000001779 16 1 0.000001399 -0.000003672 0.000000708 17 6 -0.000002921 -0.000012051 -0.000013010 18 1 -0.000009857 0.000000686 0.000018887 19 1 0.000003529 0.000000606 -0.000013448 20 3 -0.000000161 -0.000004712 -0.000002159 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032555 RMS 0.000011941 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029026 RMS 0.000007145 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00162 0.00194 0.00556 0.00633 0.00977 Eigenvalues --- 0.01457 0.01695 0.01928 0.02258 0.02514 Eigenvalues --- 0.02921 0.02986 0.03183 0.03326 0.03564 Eigenvalues --- 0.04063 0.04872 0.06032 0.07138 0.07536 Eigenvalues --- 0.07826 0.08224 0.10073 0.10616 0.11262 Eigenvalues --- 0.11527 0.11969 0.12255 0.12770 0.12848 Eigenvalues --- 0.13154 0.13894 0.14399 0.19176 0.24615 Eigenvalues --- 0.24914 0.24985 0.25179 0.25273 0.25588 Eigenvalues --- 0.26310 0.26615 0.27317 0.27564 0.27949 Eigenvalues --- 0.32942 0.35946 0.39475 0.40412 0.43220 Eigenvalues --- 0.48607 0.56735 0.61027 0.71588 Angle between quadratic step and forces= 70.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030391 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83099 0.00002 0.00000 0.00008 0.00008 2.83108 R2 2.11087 0.00001 0.00000 0.00003 0.00003 2.11090 R3 2.09529 0.00000 0.00000 0.00000 0.00000 2.09529 R4 2.89461 0.00000 0.00000 -0.00003 -0.00003 2.89458 R5 2.58854 0.00003 0.00000 0.00004 0.00004 2.58859 R6 2.06073 -0.00001 0.00000 -0.00003 -0.00003 2.06070 R7 4.46384 0.00000 0.00000 -0.00012 -0.00012 4.46372 R8 2.58854 0.00002 0.00000 0.00005 0.00005 2.58859 R9 2.06069 0.00000 0.00000 0.00001 0.00001 2.06070 R10 2.83111 -0.00001 0.00000 -0.00003 -0.00003 2.83108 R11 2.66032 0.00000 0.00000 -0.00001 -0.00001 2.66031 R12 2.09665 0.00002 0.00000 0.00008 0.00008 2.09673 R13 2.66036 -0.00002 0.00000 -0.00005 -0.00005 2.66031 R14 2.09672 0.00000 0.00000 0.00001 0.00001 2.09673 R15 2.06723 0.00001 0.00000 0.00006 0.00006 2.06728 R16 2.10327 0.00000 0.00000 -0.00001 -0.00001 2.10326 R17 2.09182 0.00000 0.00000 0.00002 0.00002 2.09184 R18 2.89456 0.00001 0.00000 0.00002 0.00002 2.89458 R19 2.09537 -0.00002 0.00000 -0.00007 -0.00007 2.09529 R20 2.11093 -0.00001 0.00000 -0.00003 -0.00003 2.11090 A1 1.85671 -0.00001 0.00000 -0.00012 -0.00012 1.85659 A2 1.95791 0.00000 0.00000 -0.00010 -0.00010 1.95781 A3 2.01726 0.00001 0.00000 0.00013 0.00013 2.01739 A4 1.80627 0.00000 0.00000 0.00012 0.00012 1.80639 A5 1.87224 0.00000 0.00000 -0.00002 -0.00002 1.87223 A6 1.93676 0.00000 0.00000 -0.00002 -0.00002 1.93674 A7 2.26623 0.00000 0.00000 0.00000 0.00000 2.26623 A8 1.93851 -0.00001 0.00000 -0.00014 -0.00014 1.93837 A9 1.49339 -0.00001 0.00000 0.00012 0.00012 1.49352 A10 2.03374 0.00001 0.00000 0.00008 0.00008 2.03381 A11 1.39101 0.00001 0.00000 0.00010 0.00010 1.39111 A12 2.19070 0.00000 0.00000 -0.00004 -0.00004 2.19066 A13 2.03389 -0.00001 0.00000 -0.00008 -0.00008 2.03381 A14 2.26620 0.00001 0.00000 0.00003 0.00003 2.26623 A15 1.93832 0.00000 0.00000 0.00005 0.00005 1.93837 A16 2.34658 -0.00001 0.00000 -0.00009 -0.00009 2.34648 A17 1.98316 0.00001 0.00000 0.00002 0.00002 1.98318 A18 1.94580 0.00001 0.00000 0.00007 0.00007 1.94587 A19 2.34641 0.00001 0.00000 0.00007 0.00007 2.34648 A20 1.98329 -0.00001 0.00000 -0.00011 -0.00011 1.98318 A21 1.94585 0.00000 0.00000 0.00002 0.00002 1.94587 A22 2.34675 0.00000 0.00000 0.00002 0.00002 2.34677 A23 1.96770 0.00000 0.00000 0.00002 0.00002 1.96771 A24 1.96774 0.00000 0.00000 -0.00003 -0.00003 1.96771 A25 1.90810 0.00000 0.00000 -0.00003 -0.00003 1.90807 A26 1.90209 0.00000 0.00000 -0.00002 -0.00002 1.90208 A27 1.99881 0.00000 0.00000 0.00000 0.00000 1.99881 A28 1.83784 0.00000 0.00000 0.00000 0.00000 1.83784 A29 1.90801 0.00000 0.00000 0.00006 0.00006 1.90807 A30 1.90210 0.00000 0.00000 -0.00002 -0.00002 1.90208 A31 2.01752 -0.00001 0.00000 -0.00013 -0.00013 2.01739 A32 1.95772 0.00000 0.00000 0.00009 0.00009 1.95781 A33 1.85653 0.00000 0.00000 0.00006 0.00006 1.85659 A34 1.93669 0.00001 0.00000 0.00005 0.00005 1.93674 A35 1.87214 0.00001 0.00000 0.00008 0.00008 1.87223 A36 1.80654 -0.00001 0.00000 -0.00016 -0.00016 1.80639 D1 -2.08407 0.00000 0.00000 0.00056 0.00056 -2.08351 D2 0.72374 0.00000 0.00000 0.00034 0.00034 0.72408 D3 2.93126 0.00000 0.00000 0.00032 0.00032 2.93158 D4 2.23587 0.00000 0.00000 0.00054 0.00054 2.23640 D5 -1.23951 0.00000 0.00000 0.00032 0.00032 -1.23919 D6 0.96801 0.00000 0.00000 0.00030 0.00030 0.96831 D7 -0.00826 0.00001 0.00000 0.00053 0.00053 -0.00773 D8 2.79954 0.00000 0.00000 0.00031 0.00031 2.79986 D9 -1.27612 0.00000 0.00000 0.00029 0.00029 -1.27583 D10 -0.61299 0.00000 0.00000 -0.00039 -0.00039 -0.61338 D11 -2.61322 0.00000 0.00000 -0.00036 -0.00036 -2.61358 D12 1.53465 0.00000 0.00000 -0.00033 -0.00033 1.53432 D13 1.45423 0.00000 0.00000 -0.00047 -0.00047 1.45376 D14 -0.54600 0.00000 0.00000 -0.00044 -0.00044 -0.54644 D15 -2.68131 0.00000 0.00000 -0.00041 -0.00041 -2.68172 D16 -2.86750 0.00000 0.00000 -0.00035 -0.00035 -2.86784 D17 1.41546 0.00000 0.00000 -0.00033 -0.00033 1.41514 D18 -0.71985 0.00000 0.00000 -0.00029 -0.00029 -0.72014 D19 -0.56915 0.00000 0.00000 -0.00048 -0.00048 -0.56963 D20 2.72002 0.00000 0.00000 -0.00044 -0.00044 2.71958 D21 2.92115 0.00000 0.00000 -0.00021 -0.00021 2.92093 D22 -0.07286 0.00000 0.00000 -0.00017 -0.00017 -0.07304 D23 0.74479 0.00000 0.00000 -0.00022 -0.00022 0.74457 D24 -2.24922 -0.00001 0.00000 -0.00018 -0.00018 -2.24940 D25 -2.92143 0.00001 0.00000 0.00050 0.00050 -2.92093 D26 0.07280 0.00001 0.00000 0.00024 0.00024 0.07304 D27 0.56914 0.00001 0.00000 0.00049 0.00049 0.56963 D28 -2.71981 0.00000 0.00000 0.00023 0.00023 -2.71958 D29 0.00744 0.00000 0.00000 0.00029 0.00029 0.00773 D30 -2.23665 0.00000 0.00000 0.00025 0.00025 -2.23640 D31 2.08316 0.00001 0.00000 0.00035 0.00035 2.08351 D32 -2.80016 0.00000 0.00000 0.00030 0.00030 -2.79986 D33 1.23893 0.00000 0.00000 0.00026 0.00026 1.23919 D34 -0.72445 0.00000 0.00000 0.00037 0.00037 -0.72408 D35 -0.10557 0.00000 0.00000 0.00074 0.00074 -0.10483 D36 3.08867 0.00000 0.00000 0.00053 0.00053 3.08921 D37 2.89073 0.00001 0.00000 0.00069 0.00069 2.89142 D38 -0.19821 0.00001 0.00000 0.00049 0.00049 -0.19772 D39 0.10588 -0.00001 0.00000 -0.00105 -0.00105 0.10483 D40 -3.08836 -0.00001 0.00000 -0.00084 -0.00084 -3.08921 D41 -2.89064 0.00000 0.00000 -0.00078 -0.00078 -2.89142 D42 0.19830 0.00000 0.00000 -0.00057 -0.00057 0.19772 D43 -1.53412 0.00000 0.00000 -0.00020 -0.00020 -1.53432 D44 0.72029 0.00000 0.00000 -0.00014 -0.00014 0.72014 D45 2.68198 0.00000 0.00000 -0.00025 -0.00025 2.68172 D46 0.61357 0.00000 0.00000 -0.00019 -0.00019 0.61338 D47 2.86797 0.00000 0.00000 -0.00013 -0.00013 2.86785 D48 -1.45352 0.00000 0.00000 -0.00024 -0.00024 -1.45376 D49 2.61375 0.00000 0.00000 -0.00017 -0.00017 2.61358 D50 -1.41503 0.00000 0.00000 -0.00011 -0.00011 -1.41514 D51 0.54666 0.00000 0.00000 -0.00022 -0.00022 0.54644 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001355 0.001800 YES RMS Displacement 0.000304 0.001200 YES Predicted change in Energy=-3.786582D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4981 -DE/DX = 0.0 ! ! R2 R(1,7) 1.117 -DE/DX = 0.0 ! ! R3 R(1,10) 1.1088 -DE/DX = 0.0 ! ! R4 R(1,14) 1.5318 -DE/DX = 0.0 ! ! R5 R(2,4) 1.3698 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0905 -DE/DX = 0.0 ! ! R7 R(2,20) 2.3622 -DE/DX = 0.0 ! ! R8 R(3,5) 1.3698 -DE/DX = 0.0 ! ! R9 R(3,8) 1.0905 -DE/DX = 0.0 ! ! R10 R(3,17) 1.4982 -DE/DX = 0.0 ! ! R11 R(4,6) 1.4078 -DE/DX = 0.0 ! ! R12 R(4,12) 1.1095 -DE/DX = 0.0 ! ! R13 R(5,6) 1.4078 -DE/DX = 0.0 ! ! R14 R(5,9) 1.1095 -DE/DX = 0.0 ! ! R15 R(6,13) 1.0939 -DE/DX = 0.0 ! ! R16 R(14,15) 1.113 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1069 -DE/DX = 0.0 ! ! R18 R(14,17) 1.5317 -DE/DX = 0.0 ! ! R19 R(17,18) 1.1088 -DE/DX = 0.0 ! ! R20 R(17,19) 1.1171 -DE/DX = 0.0 ! ! A1 A(2,1,7) 106.3816 -DE/DX = 0.0 ! ! A2 A(2,1,10) 112.1799 -DE/DX = 0.0 ! ! A3 A(2,1,14) 115.5803 -DE/DX = 0.0 ! ! A4 A(7,1,10) 103.4917 -DE/DX = 0.0 ! ! A5 A(7,1,14) 107.2716 -DE/DX = 0.0 ! ! A6 A(10,1,14) 110.9681 -DE/DX = 0.0 ! ! A7 A(1,2,4) 129.8454 -DE/DX = 0.0 ! ! A8 A(1,2,11) 111.0685 -DE/DX = 0.0 ! ! A9 A(1,2,20) 85.5651 -DE/DX = 0.0 ! ! A10 A(4,2,11) 116.5246 -DE/DX = 0.0 ! ! A11 A(4,2,20) 79.6991 -DE/DX = 0.0 ! ! A12 A(11,2,20) 125.5178 -DE/DX = 0.0 ! ! A13 A(5,3,8) 116.5334 -DE/DX = 0.0 ! ! A14 A(5,3,17) 129.8438 -DE/DX = 0.0 ! ! A15 A(8,3,17) 111.0577 -DE/DX = 0.0 ! ! A16 A(2,4,6) 134.449 -DE/DX = 0.0 ! ! A17 A(2,4,12) 113.6266 -DE/DX = 0.0 ! ! A18 A(6,4,12) 111.4859 -DE/DX = 0.0 ! ! A19 A(3,5,6) 134.4396 -DE/DX = 0.0 ! ! A20 A(3,5,9) 113.6343 -DE/DX = 0.0 ! ! A21 A(6,5,9) 111.4889 -DE/DX = 0.0 ! ! A22 A(4,6,5) 134.4591 -DE/DX = 0.0 ! ! A23 A(4,6,13) 112.7409 -DE/DX = 0.0 ! ! A24 A(5,6,13) 112.7433 -DE/DX = 0.0 ! ! A25 A(1,14,15) 109.326 -DE/DX = 0.0 ! ! A26 A(1,14,16) 108.9818 -DE/DX = 0.0 ! ! A27 A(1,14,17) 114.5234 -DE/DX = 0.0 ! ! A28 A(15,14,16) 105.3004 -DE/DX = 0.0 ! ! A29 A(15,14,17) 109.3212 -DE/DX = 0.0 ! ! A30 A(16,14,17) 108.9821 -DE/DX = 0.0 ! ! A31 A(3,17,14) 115.5955 -DE/DX = 0.0 ! ! A32 A(3,17,18) 112.1692 -DE/DX = 0.0 ! ! A33 A(3,17,19) 106.3714 -DE/DX = 0.0 ! ! A34 A(14,17,18) 110.964 -DE/DX = 0.0 ! ! A35 A(14,17,19) 107.2659 -DE/DX = 0.0 ! ! A36 A(18,17,19) 103.5073 -DE/DX = 0.0 ! ! D1 D(7,1,2,4) -119.4085 -DE/DX = 0.0 ! ! D2 D(7,1,2,11) 41.4671 -DE/DX = 0.0 ! ! D3 D(7,1,2,20) 167.9487 -DE/DX = 0.0 ! ! D4 D(10,1,2,4) 128.1057 -DE/DX = 0.0 ! ! D5 D(10,1,2,11) -71.0187 -DE/DX = 0.0 ! ! D6 D(10,1,2,20) 55.4629 -DE/DX = 0.0 ! ! D7 D(14,1,2,4) -0.4735 -DE/DX = 0.0 ! ! D8 D(14,1,2,11) 160.4021 -DE/DX = 0.0 ! ! D9 D(14,1,2,20) -73.1163 -DE/DX = 0.0 ! ! D10 D(2,1,14,15) -35.122 -DE/DX = 0.0 ! ! D11 D(2,1,14,16) -149.7264 -DE/DX = 0.0 ! ! D12 D(2,1,14,17) 87.9289 -DE/DX = 0.0 ! ! D13 D(7,1,14,15) 83.3211 -DE/DX = 0.0 ! ! D14 D(7,1,14,16) -31.2833 -DE/DX = 0.0 ! ! D15 D(7,1,14,17) -153.628 -DE/DX = 0.0 ! ! D16 D(10,1,14,15) -164.2955 -DE/DX = 0.0 ! ! D17 D(10,1,14,16) 81.1001 -DE/DX = 0.0 ! ! D18 D(10,1,14,17) -41.2447 -DE/DX = 0.0 ! ! D19 D(1,2,4,6) -32.61 -DE/DX = 0.0 ! ! D20 D(1,2,4,12) 155.8457 -DE/DX = 0.0 ! ! D21 D(11,2,4,6) 167.3695 -DE/DX = 0.0 ! ! D22 D(11,2,4,12) -4.1748 -DE/DX = 0.0 ! ! D23 D(20,2,4,6) 42.6735 -DE/DX = 0.0 ! ! D24 D(20,2,4,12) -128.8708 -DE/DX = 0.0 ! ! D25 D(8,3,5,6) -167.3857 -DE/DX = 0.0 ! ! D26 D(8,3,5,9) 4.1712 -DE/DX = 0.0 ! ! D27 D(17,3,5,6) 32.6093 -DE/DX = 0.0 ! ! D28 D(17,3,5,9) -155.8338 -DE/DX = 0.0 ! ! D29 D(5,3,17,14) 0.4265 -DE/DX = 0.0 ! ! D30 D(5,3,17,18) -128.1506 -DE/DX = 0.0 ! ! D31 D(5,3,17,19) 119.3561 -DE/DX = 0.0 ! ! D32 D(8,3,17,14) -160.4373 -DE/DX = 0.0 ! ! D33 D(8,3,17,18) 70.9856 -DE/DX = 0.0 ! ! D34 D(8,3,17,19) -41.5077 -DE/DX = 0.0 ! ! D35 D(2,4,6,5) -6.0488 -DE/DX = 0.0 ! ! D36 D(2,4,6,13) 176.968 -DE/DX = 0.0 ! ! D37 D(12,4,6,5) 165.6266 -DE/DX = 0.0 ! ! D38 D(12,4,6,13) -11.3566 -DE/DX = 0.0 ! ! D39 D(3,5,6,4) 6.0665 -DE/DX = 0.0 ! ! D40 D(3,5,6,13) -176.9503 -DE/DX = 0.0 ! ! D41 D(9,5,6,4) -165.6217 -DE/DX = 0.0 ! ! D42 D(9,5,6,13) 11.3615 -DE/DX = 0.0 ! ! D43 D(1,14,17,3) -87.8987 -DE/DX = 0.0 ! ! D44 D(1,14,17,18) 41.2693 -DE/DX = 0.0 ! ! D45 D(1,14,17,19) 153.6659 -DE/DX = 0.0 ! ! D46 D(15,14,17,3) 35.1547 -DE/DX = 0.0 ! ! D47 D(15,14,17,18) 164.3228 -DE/DX = 0.0 ! ! D48 D(15,14,17,19) -83.2806 -DE/DX = 0.0 ! ! D49 D(16,14,17,3) 149.7567 -DE/DX = 0.0 ! ! D50 D(16,14,17,18) -81.0752 -DE/DX = 0.0 ! ! D51 D(16,14,17,19) 31.3214 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-149|Freq|RPM6|ZDO|C8H11Li1|AMS1015|12-Feb-2 018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq|| Title Card Required||0,1|C,1.6456928665,-0.0989188894,0.4922782755|C,1 .3441846232,1.3547676488,0.2918159619|C,-1.7111619937,-0.5714972789,0. 2462361651|C,0.2708050136,2.0945993039,0.7123550676|C,-1.9252050621,0. 7102565558,0.6794014841|C,-1.0944991052,1.8211407942,0.9197423505|H,2. 6079135604,-0.1460428128,1.0576559257|H,-2.5945567221,-1.1422776643,-0 .0417813768|H,-2.9985016696,0.9824444618,0.750251665|H,1.8806645657,-0 .6130873068,-0.4615620792|H,2.2458018413,1.909729309,0.0305247594|H,0. 4863019614,3.1792198132,0.8026390745|H,-1.6416288344,2.6795786253,1.32 02580423|C,0.606295495,-0.8850857375,1.2971903|H,0.1812081433,-0.22933 89882,2.0896972772|H,1.1154674111,-1.7053106605,1.8387564886|C,-0.5339 609029,-1.4730685287,0.4603468555|H,-0.1512246884,-1.8945610645,-0.491 1465139|H,-0.9183731445,-2.3685194588,1.0064367096|Li,-0.3019121887,0. 6149412781,-1.2322723526||Version=EM64W-G09RevD.01|State=1-A|HF=0.0370 935|RMSD=7.101e-010|RMSF=1.194e-005|ZeroPoint=0.1599074|Thermal=0.1683 112|Dipole=0.1662011,-0.2111467,-2.2274904|DipoleDeriv=-0.3501129,0.02 5386,-0.0391973,-0.1511381,-0.0375718,-0.0505728,-0.2347453,-0.0042064 ,-0.0347899,-1.1418039,-0.2259595,-0.0337909,0.5690636,-0.3397468,-0.1 053321,0.9049987,0.1674746,-1.0009123,-0.346307,0.2077527,0.1265157,-0 .594029,-1.1158759,-0.0292461,-0.5352326,-0.7417605,-1.0200934,2.26352 01,0.5964231,-0.1769175,-0.3028013,0.0260731,0.0515852,-0.6768589,-0.1 641557,0.407056,0.5458387,0.5006395,0.0393224,1.4016681,1.723064,0.229 5219,0.4617535,0.5685376,0.427576,-2.447278,-0.9581756,-0.0215247,-0.9 578974,-1.5316109,-0.0171206,-0.0266879,-0.0092889,-0.8799412,0.136717 6,-0.0041002,0.0038539,0.0458817,0.0813014,0.0077976,0.0319388,0.01205 62,0.1275552,0.2155834,0.1379788,-0.0026432,0.093657,0.172251,-0.00048 56,0.0250301,0.0466729,0.2126647,0.1401483,-0.043758,-0.0192409,-0.048 0445,0.0142518,-0.0049392,0.0550771,0.0728915,0.0910352,0.1221942,-0.0 244791,-0.0100387,-0.0089718,0.0375961,0.0148037,0.0380467,-0.0141559, 0.0349917,0.2714527,0.0674592,0.0037551,0.1124832,0.1174311,0.0032435, -0.0500456,-0.0023242,0.2116285,0.0036132,0.0182258,0.0111375,0.023176 1,0.1524531,0.0165594,-0.0910496,-0.0170066,0.0893316,0.1598219,-0.074 6334,-0.0101024,-0.0747949,0.2310012,0.0131788,-0.0028375,0.0015626,0. 2317373,-0.1580294,0.1449298,0.0427411,0.146074,-0.2962629,-0.0619399, -0.0058677,0.0152299,-0.3221166,0.1038923,-0.0341336,-0.0186567,-0.034 667,0.1364458,0.0271905,0.0042868,-0.0091878,0.1847379,0.0879587,-0.02 66234,-0.0094333,-0.0269515,0.1134623,0.0135408,0.0043016,-0.0082477,0 .1324752,-0.148058,-0.2545677,0.0567875,-0.0744294,-0.2458569,0.009212 7,0.1016408,0.201848,-0.0285,0.0405825,0.0310772,-0.0085125,0.0143531, 0.1197529,0.0168425,-0.00333,-0.0386109,0.0345014,0.1085885,0.0603466, -0.0083067,0.0099907,0.1103945,-0.000131,-0.0249251,-0.0226,0.1265389, 0.3915959,-0.1438576,0.0742414,-0.1426919,0.5314342,-0.1336954,0.02451 05,-0.0547377,0.9745051|Polar=102.2318527,14.266665,88.2127632,-6.3964 948,11.8984105,36.8567462|HyperPolar=183.0584828,32.15021,-202.2510049 ,-0.1861415,-13.862808,-53.0724557,31.0916506,-7.7854888,11.2173113,-5 2.2624547|PG=C01 [X(C8H11Li1)]|NImag=0||0.43188111,0.00801800,0.505474 40,-0.03157555,-0.02366557,0.41312179,-0.06248807,0.03395655,-0.004480 52,0.62050258,0.04017947,-0.22723040,0.03253302,-0.17288790,0.59673045 ,0.00162848,0.02475717,-0.04996445,-0.14170341,0.00805553,0.17083784,- 0.00117302,0.00068476,0.00002507,0.00211732,-0.00397019,-0.00571890,0. 46410422,-0.00101669,-0.00129541,-0.00147447,-0.00538251,0.00626745,0. 00972574,-0.10294537,0.74702773,-0.00016874,-0.00165082,-0.00106871,-0 .00665657,0.00915598,0.01473712,0.05876513,0.13681088,0.17684460,-0.00 249224,0.02348321,0.00996967,-0.31204695,0.15002313,0.06039009,-0.0108 6597,0.02343654,0.02760003,0.77295583,0.02535225,-0.02929289,-0.009559 05,0.18238613,-0.18756276,-0.06082943,0.00038634,-0.00156092,-0.002225 53,-0.08465845,0.50918722,-0.00266937,-0.00525268,-0.00097462,0.107585 67,-0.05987975,-0.07850944,0.00321160,-0.00668112,-0.00924271,-0.15332 667,0.08706874,0.20188189,0.00024419,0.00150929,0.00134080,0.00608243, -0.00740072,-0.00965906,-0.08220990,0.07448866,0.02978942,-0.05238077, -0.02603895,0.00379662,0.49275174,0.00121495,0.00387929,0.00336960,0.0 1587528,-0.01796980,-0.02563938,0.04149990,-0.41546488,-0.08433168,-0. 07969306,-0.00222874,0.01787396,0.04561406,0.78490353,-0.00020439,0.00 133469,0.00044407,0.00518984,-0.00605646,-0.00977392,0.00813967,-0.125 81173,-0.08045684,-0.02010591,0.00361094,0.00623975,-0.00559825,0.1847 0551,0.20632775,-0.00227818,-0.00595220,-0.00590425,-0.06277621,0.0311 4479,0.04916155,0.02230820,-0.03370695,-0.03583193,-0.29979319,-0.0748 9841,0.02697999,-0.15837879,-0.08570566,-0.01131225,0.65977260,-0.0007 6303,-0.00265908,-0.00223481,0.00568973,0.02301364,0.01608268,-0.00817 467,-0.06043310,-0.03850709,-0.01975505,-0.08200404,-0.00380849,-0.140 93305,-0.22140182,-0.03110166,0.13956127,0.52272642,0.00008008,0.00095 993,-0.00172360,0.01658798,-0.00078871,0.00656585,-0.00621053,-0.01693 566,0.00493343,0.05530242,0.00968837,-0.06696880,-0.03645372,-0.049650 81,-0.06895399,-0.06236073,0.11260541,0.17142092,-0.15963118,0.0043141 0,-0.07605574,-0.01297388,0.01753209,-0.01007454,-0.00002333,0.0001005 0,0.00019190,-0.00004648,0.00007010,-0.00037770,-0.00009165,-0.0003463 8,-0.00013482,0.00042117,0.00010892,-0.00003458,0.20718955,0.00549583, -0.03047103,0.00383552,0.02647679,-0.01838721,0.01523369,-0.00013526,0 .00030113,0.00032395,-0.00157398,-0.00116499,0.00169737,-0.00029420,-0 .00089075,-0.00016509,0.00121161,0.00068093,0.00001007,-0.00723268,0.0 5053192,-0.07740387,0.00256397,-0.07969520,-0.00893639,0.00989598,-0.0 0155792,0.00008337,-0.00011496,-0.00001645,-0.00003056,0.00003653,0.00 008901,0.00006313,0.00015125,0.00006217,-0.00003797,-0.00009831,-0.000 25028,0.09273590,-0.01136427,0.09387318,0.00016733,0.00018586,0.000184 22,0.00087590,-0.00096772,-0.00135632,-0.15693420,-0.07941183,-0.03702 999,-0.00328697,0.00046213,0.00084185,-0.00032125,-0.01529918,-0.00620 936,0.00399565,0.00371560,-0.00059992,-0.00001497,-0.00006028,0.000000 07,0.19551027,0.00011461,0.00008511,0.00011975,0.00042339,-0.00040944, -0.00070517,-0.08015684,-0.08168997,-0.02449159,-0.00154938,0.00024514 ,0.00037390,-0.02272425,-0.03764197,-0.01605982,0.00285303,-0.00008862 ,-0.00204970,-0.00000714,-0.00001597,-0.00001582,0.08896738,0.11709060 ,-0.00001571,0.00007494,0.00019466,0.00048325,-0.00077699,-0.00112911, -0.03622843,-0.02430926,-0.04525103,-0.00192342,0.00014952,0.00099968, -0.01042028,-0.01737599,-0.00173947,0.00279218,-0.00031450,0.00467296, -0.00005509,-0.00002500,0.00003863,0.05489596,0.03934830,0.04090332,0. 00007578,0.00005987,0.00004681,0.00025543,-0.00006564,-0.00025854,-0.0 1563251,0.02040828,0.00472312,-0.00124671,-0.00149122,-0.00038420,-0.1 9594284,0.04161621,0.01123553,-0.03832585,-0.01202434,-0.00249926,-0.0 0001545,-0.00000445,-0.00001218,0.00101860,-0.00007956,-0.00004926,0.2 5067305,-0.00003473,-0.00007721,-0.00011004,-0.00021956,0.00014129,0.0 0054248,0.03087975,-0.02445340,-0.00841554,-0.00054948,-0.00115624,-0. 00172433,0.04253185,-0.04019587,-0.00061665,-0.02494222,-0.00261991,-0 .00189707,0.00001489,0.00002069,-0.00000583,0.00071237,-0.00122711,0.0 0055822,-0.04755727,0.07181268,0.00006174,0.00018454,0.00026479,0.0005 4141,-0.00069974,-0.00141156,0.00955041,-0.00584976,0.00801638,-0.0022 8568,-0.00153428,0.00498331,0.00819384,-0.00672633,-0.04650260,-0.0011 8782,0.00239232,0.00726981,-0.00001856,-0.00004620,0.00001089,0.000674 77,0.00002878,-0.00282539,-0.01454715,0.01433665,0.02765074,-0.0390194 7,0.01483718,0.02986864,0.00051117,0.00974872,0.00610571,0.00017974,0. 00012651,-0.00009515,-0.00028585,0.00068292,0.00040559,-0.00013025,-0. 00025584,0.00001370,0.00057554,0.00007895,-0.00020633,0.00036401,-0.00 680563,-0.01764630,-0.00004275,-0.00002616,0.00003720,-0.00003107,0.00 000935,-0.00000951,0.05303109,0.01513345,-0.07023058,-0.06874187,0.009 48509,-0.02862542,-0.02081232,0.00002309,-0.00016471,-0.00002774,0.000 03578,-0.00197276,-0.00061411,0.00004760,0.00014192,-0.00007974,-0.000 30465,0.00005157,-0.00016617,-0.00150728,0.00192935,-0.00508797,-0.000 00539,0.00001424,0.00002606,0.00000480,-0.00000670,0.00002024,-0.02085 109,0.09574097,0.03128891,-0.06734427,-0.16212381,0.00185379,-0.008059 30,0.00212319,-0.00003282,-0.00012433,0.00010856,0.00002905,0.00052456 ,-0.00003499,-0.00003156,-0.00009202,-0.00009839,0.00014214,-0.0000095 9,-0.00016022,-0.00556625,-0.00877830,-0.01943284,-0.00000123,0.000009 19,0.00001662,-0.00000589,-0.00000167,-0.00000042,-0.04319238,0.083322 36,0.20258549,0.00094002,-0.00839857,0.00306418,-0.15924654,-0.0807298 0,0.03451944,-0.00041964,0.00102393,0.00125022,-0.04628070,-0.00141184 ,0.01620337,-0.00083301,-0.00274866,-0.00077666,0.00320012,0.00324770, 0.00212145,0.00073988,0.00058873,-0.00011710,-0.00015383,-0.00008744,- 0.00010758,-0.00004260,0.00009447,-0.00025787,0.00009232,0.00010651,-0 .00014437,0.20327490,-0.01833414,-0.03393505,0.01017278,-0.07998349,-0 .08149441,0.02065616,-0.00039354,0.00084668,0.00093870,0.00603279,0.00 752332,-0.00106631,-0.00070568,-0.00222346,-0.00065752,0.00410377,0.00 072239,-0.00030895,-0.00014174,-0.00081069,0.00083612,-0.00011483,-0.0 0005743,-0.00006016,-0.00003343,0.00008102,-0.00011524,-0.00012224,-0. 00088172,-0.00017643,0.08785334,0.11259934,0.00284403,0.00854813,0.003 54333,0.03401981,0.01999663,-0.04313031,0.00050283,-0.00072239,-0.0010 8891,0.01930670,0.00200623,-0.00094950,0.00064476,0.00169665,0.0010130 7,-0.00089447,-0.00263922,0.00465752,0.00011437,0.00087694,0.00028405, 0.00009597,0.00006861,-0.00001143,0.00006820,0.00008676,-0.00026675,0. 00002322,-0.00001878,0.00004839,-0.05449930,-0.02971305,0.03762524,-0. 00083675,0.00126426,0.00209910,-0.00300786,0.02494231,0.00566654,0.000 05054,-0.00010054,-0.00034818,-0.03636364,-0.03340354,-0.00452860,-0.0 0205149,-0.00025687,0.00156719,-0.02365048,-0.03202817,0.00169001,0.00 011199,-0.00008744,0.00004771,0.00007932,0.00003245,-0.00009981,-0.000 21659,-0.00016380,-0.00036900,-0.00012250,0.00047665,-0.00007951,-0.00 054848,0.00148735,-0.00041297,0.06832151,0.00047513,-0.00047899,-0.002 14152,0.01446720,-0.03696899,-0.00820363,0.00001578,0.00034930,0.00049 180,-0.03441088,-0.19942105,-0.01323006,-0.00116871,-0.00044817,-0.000 49673,-0.01904122,-0.01734283,0.00069259,0.00000909,0.00012049,0.00000 438,-0.00009533,-0.00004558,-0.00002311,-0.00015308,-0.00006834,-0.000 10245,0.00016498,-0.00040290,0.00003446,0.00067399,0.00035846,0.000343 29,0.03934433,0.25386603,0.00262356,0.00003056,0.00457031,0.00112646,- 0.01122713,0.00789667,0.00042954,-0.00076872,-0.00141423,0.00228117,-0 .01309957,-0.04685885,0.00220256,0.00132024,0.00507993,-0.00256706,0.0 0108285,0.00731108,0.00024273,-0.00088177,0.00005751,0.00022124,0.0001 8659,-0.00026218,0.00025071,0.00028806,-0.00027054,-0.00016075,0.00069 543,0.00001767,-0.00025892,-0.00052151,-0.00284486,-0.00526053,0.02325 052,0.02796810,0.00023312,0.00000340,0.00024947,-0.00183132,-0.0016943 1,-0.00031142,-0.00061928,-0.00229988,-0.00020897,-0.03977829,0.020460 51,0.01640057,0.00642149,-0.00844663,-0.00314342,-0.07681087,0.0738027 7,0.03359634,-0.00000657,-0.00005520,0.00000180,0.00007329,-0.00014836 ,-0.00000709,0.00003368,-0.00164950,-0.00096226,-0.00002966,0.00001414 ,-0.00000531,-0.00044758,0.00010119,0.00016246,-0.00125058,0.00002166, 0.00032068,0.11383243,-0.00024084,-0.00011261,-0.00024529,-0.00173924, 0.00129727,0.00028241,-0.00228320,0.00009210,0.00032787,0.01328861,0.0 0076311,-0.00437306,-0.00122474,-0.04496550,-0.01734585,0.07378973,-0. 14559083,-0.05260060,0.00001952,0.00007090,0.00000841,-0.00014049,-0.0 0042014,-0.00019063,-0.00058056,-0.00046856,0.00010387,0.00003147,-0.0 0002209,0.00000135,0.00009686,0.00009399,-0.00007525,-0.00105945,0.000 79329,0.00091790,-0.08009179,0.18793530,0.00022637,-0.00018263,0.00012 466,0.00058397,-0.00045657,0.00205721,0.00007229,-0.00080153,0.0020491 6,0.01107786,-0.00528846,0.00191546,0.00007842,-0.01308845,0.00144719, 0.03415926,-0.05349978,-0.05910964,0.00000433,-0.00007567,0.00005235,- 0.00013514,-0.00011509,0.00021169,-0.00015617,0.00004988,-0.00121454,0 .00002152,0.00006255,0.00000984,0.00014933,0.00007299,0.00021835,0.000 00706,0.00019051,-0.00119293,-0.04658518,0.07412365,0.05331073,-0.1223 6093,-0.04733963,0.05373764,0.00471731,-0.00853981,0.00033799,-0.03132 640,-0.00064359,-0.01693632,-0.00123061,0.00056415,0.00071120,-0.00140 967,0.00008422,-0.00052750,0.00057032,0.00242671,-0.00101779,-0.033673 61,-0.01551593,0.00923354,-0.00165401,0.00141528,-0.00033675,0.0000737 4,-0.00018617,-0.00003318,-0.00891051,-0.00334809,0.01432194,0.0002134 1,0.00055741,0.00026221,0.00004216,-0.00003041,0.00012221,0.00003177,- 0.00003928,0.00002272,0.47142348,-0.04796532,-0.09223700,0.04065978,-0 .01837530,-0.02754091,0.01791509,0.00905104,0.00907101,0.00776293,-0.0 0003093,-0.00173263,0.00022409,0.00067317,-0.00151615,-0.00054686,0.00 240732,-0.00176795,0.00163271,-0.01132229,-0.00102540,0.00182383,0.001 46347,-0.00073555,-0.00011471,-0.00004428,0.00014830,-0.00011778,0.001 76908,0.00567840,-0.00078160,0.00052104,-0.00261173,0.00023042,-0.0001 7194,0.00017860,-0.00002155,-0.00003910,0.00007008,-0.00003146,0.03066 256,0.44227637,0.05307338,0.03745280,-0.09872204,0.00494011,0.01397676 ,-0.00193916,-0.01524191,0.00170152,-0.00249068,0.00069518,0.00005719, -0.00043503,-0.00036306,-0.00061745,-0.00047023,-0.00012938,0.00022458 ,0.00135317,-0.00236712,-0.00145159,0.00641787,-0.00030076,0.00042717, -0.00006160,0.00007021,-0.00002973,-0.00006003,0.02435678,0.00929723,- 0.02281028,-0.00024311,0.00043231,-0.00005262,-0.00000350,-0.00007362, -0.00005882,0.00001560,-0.00002025,-0.00018248,0.00332632,-0.00398958, 0.43605119,-0.01460837,0.00362968,0.02155520,-0.00073900,0.00032709,0. 00101431,-0.00096996,-0.00023462,-0.00039149,0.00233744,-0.00028521,-0 .00078303,-0.00104440,0.00136391,-0.00127992,-0.00167496,-0.00081739,0 .00079244,-0.00078303,-0.00001819,0.00044190,0.00011176,-0.00002317,-0 .00013189,0.00001792,-0.00000878,-0.00000127,-0.00130198,-0.00097716,0 .00110598,0.00008884,0.00023086,0.00004767,-0.00005441,0.00000035,-0.0 0005847,0.00000561,0.00004434,-0.00009350,-0.05892496,0.04028212,0.048 20675,0.07970505,-0.00431833,0.00804166,0.00663327,-0.00036137,-0.0010 3121,-0.00004734,0.00047371,-0.00076783,-0.00092023,-0.00027435,-0.001 61467,0.00179471,0.00133745,0.00178948,0.00153529,-0.00079253,-0.00089 154,-0.00128355,0.00002094,0.00007502,0.00023065,0.00021854,-0.0000067 6,0.00001456,-0.00003480,-0.00005109,0.00006336,-0.00124399,-0.0007268 9,0.00092885,-0.00001703,0.00001396,0.00012452,0.00002526,0.00002129,0 .00002897,0.00004265,-0.00003893,0.00014511,0.04029750,-0.09499919,-0. 07439772,-0.04237074,0.11720865,0.01944382,-0.00329223,-0.01912820,0.0 0019838,0.00040613,-0.00115532,-0.00043889,-0.00000275,-0.00118326,-0. 00025911,0.00136303,-0.00020077,-0.00111611,0.00087588,-0.00021909,-0. 00026359,0.00039165,-0.00105277,0.00046106,0.00008044,0.00004223,0.000 10557,-0.00013049,0.00005917,-0.00003360,-0.00000811,0.00003060,0.0013 5577,0.00065812,-0.00083608,0.00007264,-0.00014726,0.00006129,0.000020 35,0.00002669,0.00003059,-0.00002264,0.00003283,0.00016221,0.04761937, -0.07346302,-0.12135804,-0.05918692,0.09134137,0.16080001,0.00450512,- 0.01274374,0.00952921,-0.00094116,-0.00145950,0.00085704,-0.00179302,- 0.00052689,-0.00093278,-0.00064538,0.00018317,0.00016936,-0.00011363,- 0.00062687,-0.00028191,0.00059372,0.00030003,0.00010763,0.00013047,-0. 00115817,0.00060766,-0.00027349,0.00014716,-0.00005795,0.00001086,-0.0 0000932,-0.00000068,-0.00023398,-0.00028553,0.00024686,0.00004733,-0.0 0027875,0.00001506,0.00000963,0.00003119,-0.00000596,-0.00001211,0.000 01421,-0.00000824,-0.07042989,0.06152061,-0.04076832,-0.00442513,0.012 91397,-0.00128942,0.09514929,-0.00255121,-0.01996566,0.01716168,-0.000 98394,-0.00086915,0.00059301,-0.00100956,0.00004126,-0.00052809,-0.000 37838,0.00009738,0.00021722,-0.00006997,-0.00042983,-0.00006776,0.0003 0000,0.00031178,-0.00015089,-0.00061332,-0.00034884,0.00035003,-0.0001 1978,0.00010813,0.00000802,0.00003053,-0.00000047,0.00000767,-0.000053 19,0.00004745,0.00024978,-0.00000760,-0.00021724,0.00005272,-0.0000091 9,0.00000051,0.00000375,0.00001420,-0.00002610,0.00001267,0.06146538,- 0.13126306,0.06564689,0.01275360,-0.01657671,0.00199175,-0.06773056,0. 16260273,0.00104817,0.02197139,-0.01251641,0.00124570,0.00049190,-0.00 082524,-0.00101458,-0.00091251,-0.00088464,-0.00004058,-0.00014543,0.0 0009884,0.00014349,-0.00004587,0.00009503,0.00010289,-0.00014423,-0.00 004997,0.00002604,0.00024108,0.00063644,-0.00023951,0.00010771,-0.0000 0632,-0.00000336,-0.00001903,-0.00000096,0.00033287,0.00031567,-0.0005 8659,0.00000711,0.00025380,-0.00000149,0.00001873,-0.00000453,-0.00000 067,-0.00000785,0.00001206,0.00001405,-0.03838805,0.06187179,-0.074490 07,0.00563453,-0.00899105,0.00601997,0.05242977,-0.08415467,0.09587610 ,-0.02649675,-0.01752967,-0.00473352,-0.00146447,0.00078669,0.00156522 ,-0.16658240,0.08413441,-0.02445097,0.00436510,-0.00040192,-0.00103779 ,-0.00553866,0.02503254,0.00612714,-0.00528001,-0.00463644,-0.00103889 ,-0.00128181,-0.00117296,0.00110103,-0.03741946,0.01021844,-0.00969330 ,0.00013565,0.00087922,-0.00124328,-0.00117438,-0.00058954,0.00008942, 0.00022269,0.00016524,-0.00005802,-0.00003646,0.00011929,-0.00019801,- 0.00014449,0.00018839,0.00006369,-0.13245956,-0.03993886,-0.05792725,0 .00399016,-0.00463850,-0.00498837,-0.02052833,-0.00008793,-0.02044912, 0.49651527,-0.01982002,-0.00860744,-0.00474093,-0.00091234,-0.00104960 ,-0.00057688,0.09058844,-0.12229508,0.01020269,-0.00067203,-0.00015399 ,0.00073682,0.02663473,-0.02629752,0.00038279,0.00056312,0.00019901,0. 00037947,-0.00095763,-0.00065151,0.00086362,0.00032173,0.00482030,0.00 114432,0.00005082,-0.00137682,-0.00243135,0.00006827,0.00027334,0.0000 6769,0.00009225,0.00003595,0.00004635,0.00001862,0.00003847,0.00002120 ,-0.00005746,0.00026944,-0.00028204,-0.04050205,-0.07885558,-0.0323314 8,-0.01240229,-0.00966038,-0.01910593,0.00988913,0.00580584,0.00898343 ,-0.02438026,0.43875297,0.00534838,0.00164924,0.00731198,0.00129973,-0 .00064119,-0.00102358,-0.02874698,0.01893172,-0.05071216,-0.00354453,0 .00022726,0.00035736,0.00458404,-0.01291668,-0.00091990,0.00449471,0.0 0429054,-0.00158406,0.00118250,0.00056107,-0.00067091,-0.01138556,0.00 186048,0.00314225,0.00093312,-0.00287880,0.00449453,0.00083361,0.00056 559,0.00068678,-0.00018573,-0.00011328,0.00018830,0.00007289,-0.000090 33,0.00026133,0.00010724,-0.00032513,0.00012024,-0.06111645,-0.0315405 9,-0.10203382,-0.01495544,-0.01656565,-0.02002972,-0.01963125,-0.00095 455,-0.01325424,0.03645963,0.01809452,0.41514326,-0.00017770,-0.001042 50,-0.00090188,-0.00004667,0.00012924,0.00006508,-0.01619982,0.0171483 2,0.01597504,0.00000766,-0.00002038,0.00006768,-0.00137763,0.00055127, 0.00035782,0.00005605,-0.00006008,0.00024246,0.00005590,0.00003387,-0. 00005963,-0.00071162,0.00048740,-0.00000239,-0.00008930,0.00047193,-0. 00055364,-0.00037064,-0.00001064,0.00044705,-0.00000757,-0.00002121,-0 .00004034,-0.00000551,-0.00000718,-0.00001439,-0.00000437,0.00000352,- 0.00006591,0.00285421,-0.00821263,-0.01845412,-0.00164485,-0.00075971, -0.00120568,-0.00012013,-0.00032388,-0.00042265,-0.05486127,0.02223990 ,0.05170154,0.07404115,-0.00038538,-0.00069490,-0.00053436,0.00022927, 0.00005688,0.00007818,0.01773269,-0.01214456,-0.01429566,-0.00032315,0 .00000218,-0.00005226,0.00122642,-0.00087418,-0.00061565,0.00032299,0. 00056606,0.00013088,0.00003143,0.00005770,-0.00005382,0.00025695,-0.00 008254,-0.00002518,0.00014527,-0.00043149,0.00044198,-0.00056778,-0.00 009158,0.00014682,-0.00004186,-0.00001965,-0.00002368,-0.00000318,-0.0 0003231,0.00001681,0.00001986,-0.00004615,0.00000721,-0.00316804,-0.00 518137,-0.01780691,-0.00101760,-0.00031053,-0.00095431,-0.00009167,-0. 00004585,-0.00015864,0.02195604,-0.05505697,-0.05476445,-0.03052591,0. 07530585,-0.00012271,-0.00009141,0.00065794,0.00012622,-0.00002255,0.0 0011215,0.00631281,-0.00496868,0.00234871,0.00009322,-0.00001003,-0.00 009518,-0.00049904,0.00019979,-0.00004380,-0.00004229,-0.00012303,-0.0 0015592,0.00012926,0.00007841,-0.00008838,0.00020873,0.00006281,0.0000 5421,0.00000279,0.00009089,0.00001280,-0.00034055,-0.00034165,0.000014 69,-0.00000887,0.00000415,0.00001537,0.00000391,0.00000400,-0.00000031 ,0.00000103,0.00000468,0.00000860,-0.00497138,-0.01320963,-0.02371918, -0.00134580,-0.00060678,-0.00090964,-0.00032301,-0.00011450,-0.0006060 5,0.04982669,-0.05543126,-0.16145862,-0.05966285,0.07264176,0.20200587 ,-0.00154959,-0.00099541,-0.00104759,0.00023429,-0.00024786,-0.0003735 5,0.00004392,0.02024983,-0.00910610,-0.00099357,0.00013312,0.00018674, -0.00151105,-0.00084387,-0.00141597,0.00114518,0.00086585,0.00004747,- 0.00023915,-0.00017809,0.00014371,-0.00031574,0.00110929,-0.00083973,0 .00007427,-0.00008473,0.00069015,0.00008380,0.00002210,-0.00012273,-0. 00004333,-0.00004790,0.00004393,0.00001677,-0.00002134,0.00004959,0.00 004138,-0.00007969,0.00006510,-0.01746382,-0.02308646,0.00152803,-0.00 006887,-0.00034281,-0.00027816,-0.00093213,-0.00063014,-0.00026980,-0. 05196967,-0.04844560,0.02931739,-0.00208116,-0.00629433,0.01060234,0.0 7531857,-0.00077329,-0.00031639,-0.00083695,-0.00001967,0.00005266,-0. 00003250,0.01118878,-0.03146226,0.01552305,0.00008559,0.00000809,0.000 05139,0.00076188,0.00031752,0.00109326,-0.00024108,-0.00004566,0.00003 301,-0.00015030,-0.00008154,0.00005937,0.00038170,0.00026795,0.0002835 5,0.00003340,0.00015281,-0.00059755,0.00001932,0.00003149,-0.00008093, 0.00000485,0.00001066,0.00003868,-0.00000118,-0.00001283,-0.00000356,- 0.00000308,0.00002225,-0.00003692,-0.01898589,-0.01706802,0.00080773,- 0.00030045,-0.00061591,-0.00039637,-0.00009107,0.00073480,0.00008010,- 0.04964345,-0.14116845,0.06844060,-0.00075333,0.00369915,0.00150741,0. 05865184,0.18586760,-0.00128317,-0.00063716,-0.00073795,0.00007278,-0. 00012934,-0.00002491,-0.00490322,0.01238758,-0.00150632,-0.00018491,0. 00001036,0.00006341,-0.00004366,0.00002830,0.00007335,0.00013142,0.000 01280,-0.00024695,-0.00012571,-0.00011097,0.00015565,-0.00071255,0.000 49022,0.00025980,-0.00002377,-0.00004183,0.00006350,0.00007809,0.00003 259,-0.00009013,0.00001258,-0.00000830,0.00004025,0.00001062,0.0000077 2,0.00001224,-0.00000865,-0.00000011,0.00005316,-0.00637449,-0.0083314 4,0.00624487,-0.00040511,-0.00031538,0.00001935,-0.00061188,-0.0004090 5,0.00061446,0.03103184,0.06912299,-0.07665038,0.01255411,0.01388988,- 0.01874521,-0.02938478,-0.08615828,0.09039794,-0.00493470,0.00205533,- 0.00697024,-0.01773515,0.00315163,0.00814505,-0.00405371,-0.01484766,- 0.00613921,0.02807497,-0.00807176,-0.01345271,-0.00216452,0.02137323,0 .01836041,-0.02367384,-0.01060804,-0.00014710,-0.00023178,0.00048529,- 0.00021578,-0.00070331,-0.00096637,0.00176026,-0.00082572,-0.00018846, 0.00175797,-0.00318444,0.00253044,-0.00034300,-0.00079615,-0.00035494, -0.00224659,-0.00048752,-0.00039437,-0.00134701,0.00026246,0.00000262, 0.00051226,-0.00008212,0.00083654,-0.00041420,-0.00001636,-0.00017586, -0.00019451,0.00000191,0.00000484,-0.00015363,0.00000795,-0.00231770,0 .00323166,0.00068365,0.00049804,0.00000911,0.00020962,-0.00016447,0.00 017043,0.02964795,0.00021869,0.00012365,-0.00020145,-0.00812288,0.0015 7930,0.00292587,-0.00345470,-0.01226636,-0.00614393,0.00748439,-0.0079 6118,-0.01335709,0.00573586,0.02151970,0.00695842,-0.01067534,-0.01342 759,-0.00029952,0.00005708,0.00005964,-0.00008315,-0.00047108,-0.00021 023,0.00160843,-0.00028044,-0.00022407,0.00064187,0.00238931,-0.000783 16,0.00016375,-0.00086091,-0.00003379,-0.00092354,-0.00030577,-0.00050 422,-0.00131913,0.00000490,0.00028334,-0.00080607,0.00082551,-0.000887 74,0.00069475,-0.00017636,0.00014205,0.00033264,0.00000250,-0.00000690 ,0.00024677,-0.00046071,-0.00502203,0.00616856,0.00067222,-0.00467571, 0.00032572,0.00026604,-0.00039370,0.00015939,0.00715131,0.02268860,-0. 00422411,0.00258886,-0.00357942,-0.01407792,-0.00577382,-0.01388447,0. 01144310,0.00992031,-0.01372141,-0.00504400,-0.01205159,-0.01235803,0. 01334823,0.00026325,-0.01160326,0.00256692,-0.00460120,-0.00792923,-0. 00027789,-0.00003954,-0.00000812,0.00074180,0.00048385,0.00073362,0.00 064311,-0.00020408,-0.00024581,-0.00178139,0.00089517,0.00056341,-0.00 080045,-0.00047897,0.00065079,-0.00010231,-0.00068005,-0.00030332,0.00 040760,-0.00063888,-0.00005494,0.00000688,0.00002740,-0.00118253,-0.00 016603,0.00028714,-0.00115225,-0.00005089,0.00008389,-0.00013238,-0.00 044531,0.00485441,-0.00336949,-0.00002801,0.00193137,0.00059283,0.0001 6380,0.00022488,0.00000372,-0.00232301,0.00290746,0.06697972||0.000001 65,0.00002527,-0.00001152,-0.00001172,-0.00001751,0.00002661,-0.000011 74,0.00001621,0.00000652,0.00002099,-0.00000068,-0.00001511,-0.0000169 1,-0.00002582,-0.00003255,0.00000768,0.00001759,0.00002590,-0.00000464 ,-0.00000669,-0.00000737,0.00000271,-0.00000444,0.00000596,-0.00000057 ,0.00000679,-0.00000321,0.00000304,-0.00000125,0.00000423,-0.00000042, 0.00001250,0.00000021,-0.00000819,-0.00002204,-0.00001188,0.00001074,- 0.00001067,0.00000302,0.00000389,-0.00000704,0.00000195,-0.00000454,-0 .00000136,-0.00000178,-0.00000140,0.00000367,-0.00000071,0.00000292,0. 00001205,0.00001301,0.00000986,-0.00000069,-0.00001889,-0.00000353,-0. 00000061,0.00001345,0.00000016,0.00000471,0.00000216|||@ ERROR IS THE FORCE THAT WELDS MEN TOGETHER.... TRUTH IS COMMUNICATED TO MEN ONLY BY DEEDS OF TRUTH. TOLSTOI,MY RELIGION Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 21 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 12 17:00:47 2018.