Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7080. 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 21-Mar-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\A lternative\Endo\Product\MIN(PROD-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 -0.4651 -0.33729 1.71033 C -0.28209 0.86683 0.852 C 1.11623 0.94534 0.30533 C 1.60377 -0.35529 -0.22087 C 0.51199 -1.42721 -0.20116 C -0.05842 -1.5078 1.19213 H 2.82594 2.15878 -0.07999 H -0.93226 -0.21145 2.68016 H -0.63235 1.80317 1.32205 C 1.81978 2.08095 0.3068 C 2.83637 -0.59992 -0.66568 H 0.81578 -2.39909 -0.6382 H -0.13576 -2.47156 1.67327 H 3.15237 -1.56177 -1.04588 O -0.52092 -0.79588 -1.19813 S -1.34 0.47593 -0.62548 O -2.70197 0.22884 -0.2539 H 1.44783 3.01528 0.70015 H 3.62373 0.14145 -0.68503 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.49 estimate D2E/DX2 ! ! R2 R(1,6) 1.3431 estimate D2E/DX2 ! ! R3 R(1,8) 1.0838 estimate D2E/DX2 ! ! R4 R(2,3) 1.5034 estimate D2E/DX2 ! ! R5 R(2,9) 1.1047 estimate D2E/DX2 ! ! R6 R(2,16) 1.8587 estimate D2E/DX2 ! ! R7 R(3,4) 1.4853 estimate D2E/DX2 ! ! R8 R(3,10) 1.3359 estimate D2E/DX2 ! ! R9 R(4,5) 1.5302 estimate D2E/DX2 ! ! R10 R(4,11) 1.333 estimate D2E/DX2 ! ! R11 R(5,6) 1.5077 estimate D2E/DX2 ! ! R12 R(5,12) 1.1081 estimate D2E/DX2 ! ! R13 R(5,15) 1.5683 estimate D2E/DX2 ! ! R14 R(6,13) 1.08 estimate D2E/DX2 ! ! R15 R(7,10) 1.0808 estimate D2E/DX2 ! ! R16 R(10,18) 1.0798 estimate D2E/DX2 ! ! R17 R(11,14) 1.0815 estimate D2E/DX2 ! ! R18 R(11,19) 1.0816 estimate D2E/DX2 ! ! R19 R(15,16) 1.6175 estimate D2E/DX2 ! ! R20 R(16,17) 1.4332 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.4119 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.3324 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2356 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.4634 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.6354 estimate D2E/DX2 ! ! A6 A(1,2,16) 102.5936 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.9131 estimate D2E/DX2 ! ! A8 A(3,2,16) 104.5554 estimate D2E/DX2 ! ! A9 A(9,2,16) 109.634 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.8533 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.2642 estimate D2E/DX2 ! ! A12 A(4,3,10) 124.8824 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.0031 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.62 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.3769 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.6203 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.4391 estimate D2E/DX2 ! ! A18 A(4,5,15) 100.3549 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.9183 estimate D2E/DX2 ! ! A20 A(6,5,15) 111.0889 estimate D2E/DX2 ! ! A21 A(12,5,15) 106.4347 estimate D2E/DX2 ! ! A22 A(1,6,5) 115.1198 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.7419 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.1115 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.4444 estimate D2E/DX2 ! ! A26 A(3,10,18) 123.6784 estimate D2E/DX2 ! ! A27 A(7,10,18) 112.8758 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.4154 estimate D2E/DX2 ! ! A29 A(4,11,19) 123.5917 estimate D2E/DX2 ! ! A30 A(14,11,19) 112.9928 estimate D2E/DX2 ! ! A31 A(5,15,16) 115.1495 estimate D2E/DX2 ! ! A32 A(2,16,15) 99.1234 estimate D2E/DX2 ! ! A33 A(2,16,17) 111.78 estimate D2E/DX2 ! ! A34 A(15,16,17) 115.9409 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -49.6955 estimate D2E/DX2 ! ! D2 D(6,1,2,9) 179.9512 estimate D2E/DX2 ! ! D3 D(6,1,2,16) 61.6837 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 131.852 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 1.4987 estimate D2E/DX2 ! ! D6 D(8,1,2,16) -116.7688 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -0.7318 estimate D2E/DX2 ! ! D8 D(2,1,6,13) -178.8222 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 177.6005 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.4899 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 45.1 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -134.9217 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 175.3089 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -4.7127 estimate D2E/DX2 ! ! D15 D(16,2,3,4) -65.0291 estimate D2E/DX2 ! ! D16 D(16,2,3,10) 114.9492 estimate D2E/DX2 ! ! D17 D(1,2,16,15) -65.2223 estimate D2E/DX2 ! ! D18 D(1,2,16,17) 57.5482 estimate D2E/DX2 ! ! D19 D(3,2,16,15) 51.2246 estimate D2E/DX2 ! ! D20 D(3,2,16,17) 173.995 estimate D2E/DX2 ! ! D21 D(9,2,16,15) 173.7229 estimate D2E/DX2 ! ! D22 D(9,2,16,17) -63.5067 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 5.5384 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -174.4385 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -174.4392 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 5.5839 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 179.9315 estimate D2E/DX2 ! ! D28 D(2,3,10,18) 0.4011 estimate D2E/DX2 ! ! D29 D(4,3,10,7) -0.0929 estimate D2E/DX2 ! ! D30 D(4,3,10,18) -179.6233 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -53.3576 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 176.7409 estimate D2E/DX2 ! ! D33 D(3,4,5,15) 63.2285 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 126.6202 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -3.2812 estimate D2E/DX2 ! ! D36 D(11,4,5,15) -116.7937 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.7332 estimate D2E/DX2 ! ! D38 D(3,4,11,19) 0.2129 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.2921 estimate D2E/DX2 ! ! D40 D(5,4,11,19) -179.7618 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 52.2727 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -129.5014 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -178.0904 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 0.1355 estimate D2E/DX2 ! ! D45 D(15,5,6,1) -57.192 estimate D2E/DX2 ! ! D46 D(15,5,6,13) 121.034 estimate D2E/DX2 ! ! D47 D(4,5,15,16) -72.9337 estimate D2E/DX2 ! ! D48 D(6,5,15,16) 41.7966 estimate D2E/DX2 ! ! D49 D(12,5,15,16) 167.5686 estimate D2E/DX2 ! ! D50 D(5,15,16,2) 15.0946 estimate D2E/DX2 ! ! D51 D(5,15,16,17) -104.6427 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 114 maximum allowed number of steps= 114. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465102 -0.337292 1.710330 2 6 0 -0.282088 0.866828 0.852000 3 6 0 1.116229 0.945341 0.305329 4 6 0 1.603768 -0.355286 -0.220867 5 6 0 0.511989 -1.427208 -0.201159 6 6 0 -0.058423 -1.507800 1.192126 7 1 0 2.825944 2.158777 -0.079988 8 1 0 -0.932261 -0.211450 2.680161 9 1 0 -0.632350 1.803171 1.322046 10 6 0 1.819776 2.080951 0.306796 11 6 0 2.836371 -0.599916 -0.665684 12 1 0 0.815784 -2.399087 -0.638196 13 1 0 -0.135764 -2.471556 1.673265 14 1 0 3.152374 -1.561768 -1.045878 15 8 0 -0.520924 -0.795883 -1.198133 16 16 0 -1.340004 0.475928 -0.625475 17 8 0 -2.701973 0.228837 -0.253901 18 1 0 1.447832 3.015277 0.700151 19 1 0 3.623727 0.141450 -0.685033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490010 0.000000 3 C 2.473820 1.503430 0.000000 4 C 2.830206 2.490192 1.485331 0.000000 5 C 2.407574 2.646186 2.500125 1.530159 0.000000 6 C 1.343135 2.409268 2.860790 2.467330 1.507683 7 H 4.501842 3.492505 2.131671 2.798942 4.269468 8 H 1.083811 2.219816 3.342799 3.855917 3.444696 9 H 2.181815 1.104701 2.197069 3.469832 3.750335 10 C 3.610883 2.487804 1.335886 2.502067 3.778294 11 C 4.076044 3.765565 2.507902 1.333048 2.510567 12 H 3.377461 3.753959 3.487937 2.229844 1.108080 13 H 2.159843 3.441031 3.887663 3.330511 2.241364 14 H 4.709794 4.614709 3.501034 2.129418 2.775480 15 O 2.944925 2.650415 2.823567 2.379808 1.568259 16 S 2.623503 1.858743 2.668300 3.085517 2.689210 17 O 3.030231 2.736037 3.924892 4.345307 3.615911 18 H 3.989924 2.762519 2.133185 3.497611 4.628589 19 H 4.762928 4.259581 2.813291 2.131298 3.518201 6 7 8 9 10 6 C 0.000000 7 H 4.835456 0.000000 8 H 2.158324 5.230727 0.000000 9 H 3.362856 3.748592 2.448085 0.000000 10 C 4.146152 1.080756 4.296705 2.668485 0.000000 11 C 3.557463 2.820201 5.054520 4.664538 3.027578 12 H 2.215561 5.012630 4.341994 4.857840 4.687403 13 H 1.079955 5.769367 2.599293 4.317782 5.139717 14 H 3.914178 3.857714 5.691306 5.590528 4.107913 15 O 2.536548 4.602367 3.943594 3.621989 4.002482 16 S 2.980151 4.525998 3.400879 2.460730 3.664620 17 O 3.477824 5.857711 3.454628 3.040638 4.918427 18 H 4.792606 1.800389 4.471806 2.486585 1.079831 19 H 4.449942 2.252142 5.675041 4.990377 2.828361 11 12 13 14 15 11 C 0.000000 12 H 2.705650 0.000000 13 H 4.219870 2.500709 0.000000 14 H 1.081464 2.515345 4.362718 0.000000 15 O 3.404898 2.161152 3.346813 3.755379 0.000000 16 S 4.312907 3.593507 3.927094 4.950798 1.617508 17 O 5.615126 4.407752 4.194224 6.173076 2.588165 18 H 4.106479 5.613020 5.793105 5.186851 4.690887 19 H 1.081632 3.786960 5.150062 1.803700 4.280186 16 17 18 19 16 S 0.000000 17 O 1.433206 0.000000 18 H 3.997200 5.088747 0.000000 19 H 4.975344 6.340977 3.861623 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540357 -0.109766 1.717102 2 6 0 -0.326999 0.961801 0.704011 3 6 0 1.074515 0.933933 0.160611 4 6 0 1.533808 -0.436792 -0.180518 5 6 0 0.417680 -1.471447 -0.021979 6 6 0 -0.158945 -1.348728 1.365663 7 1 0 2.812844 2.045169 -0.375476 8 1 0 -1.007650 0.157415 2.657792 9 1 0 -0.657222 1.961022 1.039978 10 6 0 1.803907 2.043198 0.011920 11 6 0 2.761914 -0.767140 -0.580071 12 1 0 0.700527 -2.500332 -0.320701 13 1 0 -0.259923 -2.235978 1.973029 14 1 0 3.057011 -1.778621 -0.823768 15 8 0 -0.597247 -0.958998 -1.102144 16 16 0 -1.388804 0.396902 -0.713164 17 8 0 -2.757278 0.233139 -0.320047 18 1 0 1.452210 3.030456 0.272048 19 1 0 3.566120 -0.053046 -0.695181 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6818902 0.9681798 0.8647110 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.021127021250 -0.207427424609 3.244852747220 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.617938438633 1.817539860762 1.330387633465 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 2.030539245251 1.764877788387 0.303511728742 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 2.898477114736 -0.825417677742 -0.341129175837 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.789301017038 -2.780631820119 -0.041534244126 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 -0.300362485678 -2.548727049326 2.580729999735 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 5.315504142365 3.864809941455 -0.709546047961 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 -1.904183434562 0.297471246679 5.022498782673 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.241969895818 3.705795107126 1.965272788179 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 C10 Shell 10 SP 6 bf 28 - 31 3.408889694067 3.861085176502 0.022525213254 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 C11 Shell 11 SP 6 bf 32 - 35 5.219260900752 -1.449684093141 -1.096174874273 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.323804097870 -4.724942559678 -0.606037521368 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 37 - 37 -0.491183596220 -4.225386131533 3.728485066669 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.776913694517 -3.361106252222 -1.556696196596 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 O15 Shell 15 SP 6 bf 39 - 42 -1.128632540691 -1.812243516548 -2.082751171863 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -2.624458619900 0.750036208195 -1.347685126275 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.210499498886 0.440568720396 -0.604801949952 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.744278754033 5.726732027233 0.514096948744 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 57 - 57 6.738990315141 -0.100242905253 -1.313700994495 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 350.9255205969 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Nonelectrostatic core Hamiltonian diagonalized for initial guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.225594770398E-01 A.U. after 19 cycles NFock= 18 Conv=0.89D-08 -V/T= 0.9993 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.18071 -1.11407 -1.03529 -1.01441 -0.99814 Alpha occ. eigenvalues -- -0.90210 -0.87062 -0.79075 -0.78645 -0.71284 Alpha occ. eigenvalues -- -0.64804 -0.63260 -0.61423 -0.60426 -0.56045 Alpha occ. eigenvalues -- -0.54669 -0.52932 -0.52546 -0.51378 -0.48906 Alpha occ. eigenvalues -- -0.47601 -0.47047 -0.45726 -0.43954 -0.41582 Alpha occ. eigenvalues -- -0.40823 -0.38944 -0.36554 -0.31037 Alpha virt. eigenvalues -- -0.01338 -0.00184 0.01756 0.02954 0.05490 Alpha virt. eigenvalues -- 0.06451 0.09794 0.11163 0.12440 0.12922 Alpha virt. eigenvalues -- 0.13377 0.14506 0.18015 0.18707 0.19498 Alpha virt. eigenvalues -- 0.19723 0.20205 0.20576 0.20639 0.21252 Alpha virt. eigenvalues -- 0.21473 0.21606 0.22697 0.23462 0.24280 Alpha virt. eigenvalues -- 0.25682 0.26091 0.29488 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.18071 -1.11407 -1.03529 -1.01441 -0.99814 1 1 C 1S 0.20982 -0.22749 -0.03365 0.43668 0.00524 2 1PX 0.01591 -0.05832 -0.01604 0.02691 0.01406 3 1PY -0.00140 0.03469 -0.03991 -0.06777 -0.12685 4 1PZ -0.09508 0.07242 0.00366 -0.04829 0.01809 5 2 C 1S 0.27061 -0.20925 -0.13237 0.19964 -0.27846 6 1PX -0.02874 -0.09767 -0.07213 -0.05217 -0.06387 7 1PY -0.08666 0.06598 -0.03757 -0.08701 -0.05805 8 1PZ -0.04676 -0.01136 -0.00364 0.10809 0.04189 9 3 C 1S 0.15956 -0.29801 -0.33144 -0.16451 -0.30176 10 1PX -0.06171 0.01976 -0.07069 -0.13482 0.04490 11 1PY -0.04051 0.06134 -0.04610 -0.00881 -0.19001 12 1PZ 0.00908 -0.00461 0.00637 0.07595 -0.02607 13 4 C 1S 0.13128 -0.31607 -0.22829 -0.28909 0.29615 14 1PX -0.06329 0.06174 -0.09198 -0.11788 0.07046 15 1PY 0.01242 -0.01246 -0.08137 -0.01993 -0.19057 16 1PZ 0.01899 -0.02398 -0.00763 0.06441 -0.03214 17 5 C 1S 0.16998 -0.30006 0.09235 -0.00501 0.34208 18 1PX -0.04179 -0.00690 -0.13172 -0.05442 0.08506 19 1PY 0.07775 -0.08916 0.01352 -0.03099 -0.01015 20 1PZ 0.01496 -0.02478 -0.07277 0.15538 0.04526 21 6 C 1S 0.16951 -0.24874 0.03007 0.35621 0.22489 22 1PX -0.00714 -0.02290 -0.01472 -0.04575 0.04409 23 1PY 0.07700 -0.07931 -0.01459 0.12802 -0.02575 24 1PZ -0.04854 0.06180 -0.03281 0.04434 -0.06239 25 7 H 1S 0.01142 -0.04637 -0.11269 -0.09443 -0.10242 26 8 H 1S 0.05774 -0.06158 -0.01638 0.16576 -0.00789 27 9 H 1S 0.08524 -0.05675 -0.07070 0.07415 -0.13636 28 10 C 1S 0.04497 -0.13287 -0.28614 -0.19467 -0.32638 29 1PX -0.02597 0.04081 0.04899 0.00444 0.08970 30 1PY -0.02842 0.06986 0.09494 0.06732 0.05813 31 1PZ 0.00494 -0.00802 -0.01142 0.01201 -0.02391 32 11 C 1S 0.03118 -0.14231 -0.20815 -0.31254 0.31960 33 1PX -0.02754 0.07899 0.05828 0.08566 -0.10096 34 1PY 0.00667 -0.02099 -0.04539 -0.04042 -0.02472 35 1PZ 0.00863 -0.02660 -0.02868 -0.02237 0.02955 36 12 H 1S 0.04029 -0.09569 0.02805 -0.01887 0.16388 37 13 H 1S 0.04037 -0.07005 0.01126 0.12706 0.09509 38 14 H 1S 0.00940 -0.04750 -0.06588 -0.11311 0.14347 39 15 O 1S 0.28122 -0.15771 0.64607 -0.37485 -0.13590 40 1PX -0.04321 -0.09403 -0.01299 0.00478 0.07800 41 1PY 0.11074 0.00806 0.08137 -0.05536 -0.09274 42 1PZ 0.11009 -0.07420 0.09923 -0.01959 0.03115 43 16 S 1S 0.56434 0.21053 0.06573 -0.07824 -0.09792 44 1PX -0.09559 -0.28934 0.17719 -0.02103 -0.14951 45 1PY -0.12332 -0.00569 -0.17749 0.10106 0.00917 46 1PZ 0.14881 0.02559 -0.07877 0.08429 -0.00774 47 1D 0 -0.03068 -0.02346 -0.00694 0.01865 -0.00487 48 1D+1 -0.01945 -0.03465 0.00275 0.01335 -0.01370 49 1D-1 0.00879 -0.00111 0.01030 -0.00649 -0.01505 50 1D+2 0.04523 0.04507 -0.03675 0.00416 0.02041 51 1D-2 -0.00616 0.01289 -0.03508 0.01648 0.00855 52 17 O 1S 0.42284 0.46862 -0.23459 -0.02283 0.19231 53 1PX 0.24832 0.18675 -0.05226 -0.01411 0.02660 54 1PY 0.01094 0.02476 -0.03912 0.01519 0.00603 55 1PZ -0.04524 -0.05917 0.00897 0.02320 -0.01623 56 18 H 1S 0.01620 -0.04199 -0.10208 -0.05956 -0.14317 57 19 H 1S 0.00892 -0.04795 -0.09255 -0.12889 0.09820 6 7 8 9 10 O O O O O Eigenvalues -- -0.90210 -0.87062 -0.79075 -0.78645 -0.71284 1 1 C 1S -0.13512 0.32891 -0.16134 -0.17268 -0.21607 2 1PX 0.03833 -0.02244 0.05322 -0.03123 0.09914 3 1PY -0.17851 -0.17547 -0.22799 -0.00370 -0.10839 4 1PZ 0.02978 0.10925 -0.02812 -0.06909 -0.07803 5 2 C 1S -0.30055 -0.22191 -0.23728 0.10148 0.14831 6 1PX 0.09779 -0.05104 0.04837 -0.16904 0.21727 7 1PY 0.03651 -0.05259 -0.09729 0.09825 0.15246 8 1PZ -0.02717 0.11759 -0.21290 -0.11281 -0.10655 9 3 C 1S 0.12239 -0.09503 0.12985 -0.22698 0.21568 10 1PX 0.14613 0.18691 0.06726 -0.04874 -0.17668 11 1PY 0.15122 0.12623 -0.16536 0.23766 0.07284 12 1PZ -0.03219 -0.02658 -0.08334 0.00372 0.08185 13 4 C 1S -0.11302 -0.10089 0.14018 -0.22291 -0.20527 14 1PX -0.17771 0.25248 -0.04614 0.09216 0.08685 15 1PY 0.01284 0.04223 0.16794 -0.21656 0.11731 16 1PZ 0.05991 -0.05277 0.06834 -0.05230 0.02205 17 5 C 1S 0.30907 -0.30520 -0.14446 0.18704 -0.09112 18 1PX -0.07991 -0.08453 0.04727 -0.01592 -0.16800 19 1PY -0.05978 -0.02273 0.09172 -0.17161 -0.10463 20 1PZ 0.05822 0.05443 0.21566 0.09959 0.12610 21 6 C 1S 0.26131 0.25037 0.20282 0.10964 0.24512 22 1PX 0.04579 -0.11996 0.01650 0.04158 0.01899 23 1PY -0.09765 0.10570 -0.03871 -0.16484 -0.19156 24 1PZ -0.08086 0.20126 0.03721 -0.10822 0.01944 25 7 H 1S 0.15873 0.15225 -0.04275 0.12213 -0.22088 26 8 H 1S -0.07867 0.18306 -0.13625 -0.10568 -0.18523 27 9 H 1S -0.13252 -0.09434 -0.20595 0.10741 0.09008 28 10 C 1S 0.36985 0.24185 -0.10170 0.21328 -0.21933 29 1PX -0.01161 0.06415 0.00707 0.02881 -0.19734 30 1PY -0.02145 0.01539 -0.10142 0.15883 -0.15463 31 1PZ 0.00340 -0.01376 -0.02740 -0.00606 0.05994 32 11 C 1S -0.33441 0.28189 -0.12267 0.17941 0.19654 33 1PX 0.01973 0.06672 -0.06033 0.11080 0.22075 34 1PY -0.00379 0.03454 0.07999 -0.10096 -0.01720 35 1PZ -0.00481 -0.00996 0.03966 -0.04444 -0.05310 36 12 H 1S 0.14594 -0.13965 -0.14325 0.16255 -0.02573 37 13 H 1S 0.13606 0.13501 0.12055 0.09219 0.21708 38 14 H 1S -0.14737 0.12273 -0.11561 0.16193 0.15034 39 15 O 1S 0.07217 0.20460 -0.24322 -0.20353 0.12887 40 1PX 0.08328 -0.14433 -0.21173 -0.05903 -0.04493 41 1PY -0.12433 0.05950 0.28656 0.07203 -0.07606 42 1PZ 0.06037 -0.07622 -0.03178 0.06491 -0.04229 43 16 S 1S -0.16810 -0.03994 0.32176 0.31732 -0.14796 44 1PX -0.13792 -0.03861 0.10112 0.10838 -0.00780 45 1PY -0.02938 -0.12065 -0.07946 0.05812 0.01143 46 1PZ -0.05697 -0.09146 -0.07563 0.07630 -0.02363 47 1D 0 -0.01559 -0.00738 -0.00923 0.01264 -0.00855 48 1D+1 -0.01763 -0.01687 -0.00086 0.01700 0.00385 49 1D-1 -0.01607 0.00434 0.01002 0.00906 0.00523 50 1D+2 0.01774 -0.01676 -0.01841 -0.01798 0.00187 51 1D-2 0.00440 -0.01670 -0.01868 0.00178 0.00847 52 17 O 1S 0.22614 0.00882 -0.26990 -0.31572 0.16862 53 1PX -0.01136 -0.01000 0.09401 0.10859 -0.09642 54 1PY -0.00629 -0.02995 -0.02091 0.02466 -0.00636 55 1PZ -0.02232 -0.01850 -0.04580 0.00477 0.00615 56 18 H 1S 0.16207 0.10595 -0.10746 0.17726 -0.14556 57 19 H 1S -0.14106 0.17403 -0.05858 0.10200 0.18063 11 12 13 14 15 O O O O O Eigenvalues -- -0.64804 -0.63260 -0.61423 -0.60426 -0.56045 1 1 C 1S -0.01778 -0.03450 -0.16960 0.01026 -0.00882 2 1PX 0.07258 0.18761 0.02312 -0.01054 -0.08422 3 1PY -0.05485 0.02540 -0.05891 0.32981 0.12803 4 1PZ -0.29350 -0.15156 -0.17485 -0.09397 0.27740 5 2 C 1S -0.05344 0.05831 0.18677 0.07469 0.01979 6 1PX -0.00900 0.21148 -0.20492 -0.09732 0.03987 7 1PY -0.29395 -0.04691 0.13135 -0.04967 0.03616 8 1PZ -0.06215 0.10876 -0.04178 0.31936 -0.07575 9 3 C 1S -0.02862 -0.09184 -0.19585 -0.01372 0.01040 10 1PX 0.01124 -0.18840 -0.02225 0.20748 -0.11506 11 1PY -0.10686 0.01514 -0.16112 -0.10153 -0.26480 12 1PZ -0.02902 0.16459 -0.04780 0.05645 -0.06552 13 4 C 1S -0.15315 0.03820 0.17075 -0.02508 -0.00934 14 1PX -0.09286 -0.06382 0.13855 0.12971 -0.33588 15 1PY 0.14890 -0.23382 0.05573 0.17269 0.12274 16 1PZ 0.02720 0.09510 -0.04368 0.12755 0.05942 17 5 C 1S 0.00108 -0.03189 -0.16901 0.09367 0.04822 18 1PX -0.25184 0.20412 -0.09509 -0.06964 0.13736 19 1PY 0.17746 0.14869 0.15046 -0.23449 0.04714 20 1PZ 0.01248 0.22179 0.05279 0.26419 -0.03250 21 6 C 1S -0.06415 -0.00042 0.17578 -0.02485 -0.02640 22 1PX -0.02854 0.14917 -0.03217 0.14411 0.06248 23 1PY 0.25337 0.13079 -0.14862 -0.16717 -0.24632 24 1PZ -0.23835 -0.09401 0.06008 -0.26528 0.14820 25 7 H 1S 0.13182 0.01407 0.17277 0.11223 0.21170 26 8 H 1S -0.20255 -0.15189 -0.20326 0.01180 0.21467 27 9 H 1S -0.20531 -0.01499 0.20360 0.08333 0.01158 28 10 C 1S 0.04525 0.07899 0.04428 -0.02273 0.00665 29 1PX 0.14977 -0.01210 0.21610 0.18890 0.26111 30 1PY 0.03359 0.27745 0.23277 -0.15343 0.13413 31 1PZ -0.05810 0.07833 -0.07219 -0.01901 -0.12592 32 11 C 1S 0.10604 0.01909 -0.04958 -0.02918 0.00291 33 1PX 0.30454 -0.03585 -0.22801 0.05781 0.35558 34 1PY 0.05337 -0.19095 0.20638 0.22958 0.00669 35 1PZ -0.08861 0.03202 0.08998 0.08635 -0.12876 36 12 H 1S -0.15042 -0.11290 -0.20976 0.12859 0.02899 37 13 H 1S -0.24618 -0.11191 0.19341 -0.02586 0.17891 38 14 H 1S 0.08666 0.10818 -0.21133 -0.15440 0.09085 39 15 O 1S -0.09734 0.00025 0.11205 0.00832 -0.03792 40 1PX 0.14078 -0.23590 0.08418 -0.31658 0.09609 41 1PY -0.07374 0.26684 -0.07336 0.01671 0.21733 42 1PZ 0.24622 -0.15106 -0.01704 -0.03438 -0.06958 43 16 S 1S -0.06106 -0.13150 -0.10635 -0.06452 0.02328 44 1PX 0.04078 0.03406 0.07092 -0.06047 0.12739 45 1PY 0.00643 -0.20430 0.12662 -0.19004 0.02878 46 1PZ 0.15458 -0.18553 0.14738 -0.06478 -0.08438 47 1D 0 0.00863 -0.01835 0.02162 0.00040 -0.00551 48 1D+1 0.01535 -0.00710 0.01175 -0.00497 0.00283 49 1D-1 -0.02433 0.01674 0.01266 0.00641 0.01569 50 1D+2 0.01023 -0.02339 -0.00576 -0.03771 0.00135 51 1D-2 0.00185 -0.02254 0.00269 -0.00325 -0.02115 52 17 O 1S 0.04085 0.18825 0.12827 -0.01584 0.14085 53 1PX -0.01836 -0.17916 -0.11868 -0.01038 -0.17272 54 1PY -0.00876 -0.12529 0.06372 -0.11597 0.01038 55 1PZ 0.08480 -0.05051 0.13340 -0.03221 0.00283 56 18 H 1S -0.00056 0.21511 0.11225 -0.14341 0.01361 57 19 H 1S 0.23001 -0.08944 -0.05081 0.11092 0.20989 16 17 18 19 20 O O O O O Eigenvalues -- -0.54669 -0.52932 -0.52546 -0.51378 -0.48906 1 1 C 1S -0.00430 0.01201 -0.05106 0.04174 0.03186 2 1PX 0.18736 -0.09061 -0.03340 0.06473 -0.08846 3 1PY -0.02514 0.05450 0.00172 -0.24169 0.22348 4 1PZ -0.05661 0.18502 0.16859 0.02337 -0.00743 5 2 C 1S 0.02598 -0.06205 -0.07251 -0.01134 -0.09080 6 1PX 0.18394 0.17904 -0.12993 -0.06338 -0.16338 7 1PY -0.00700 -0.00058 0.40170 0.20247 -0.27664 8 1PZ 0.08644 -0.03795 0.18497 -0.11773 -0.00324 9 3 C 1S 0.00198 -0.00800 -0.04629 -0.06567 0.00614 10 1PX -0.10379 -0.18261 0.17479 -0.01280 0.13554 11 1PY -0.18418 -0.06522 0.07367 0.13276 0.02032 12 1PZ 0.14375 0.07063 0.00140 -0.07993 -0.02236 13 4 C 1S 0.02140 0.04690 0.05702 -0.04286 0.01298 14 1PX -0.05221 0.10171 -0.16289 0.04370 0.00635 15 1PY 0.07058 0.09391 -0.05688 -0.04396 0.03077 16 1PZ 0.10712 -0.03257 0.08683 -0.05116 0.11615 17 5 C 1S -0.02653 0.04146 0.04963 0.11691 -0.01112 18 1PX 0.05675 -0.17044 -0.10475 0.11471 0.01181 19 1PY -0.04076 -0.00789 0.44430 -0.10452 0.04351 20 1PZ -0.03624 -0.03063 0.17150 0.02161 0.21963 21 6 C 1S 0.01975 -0.04363 0.05876 -0.01016 0.00917 22 1PX 0.07939 -0.03737 0.10205 0.02561 0.12832 23 1PY 0.07407 -0.09612 0.02674 0.33920 -0.16123 24 1PZ 0.07925 -0.04498 -0.17122 -0.07471 -0.16393 25 7 H 1S 0.07510 -0.21030 -0.07996 -0.03326 -0.22830 26 8 H 1S -0.10221 0.16482 0.09485 -0.02654 0.08822 27 9 H 1S -0.00732 -0.06809 0.29130 0.11499 -0.19063 28 10 C 1S -0.00662 -0.02708 -0.01172 -0.02653 0.02639 29 1PX 0.12586 -0.25882 -0.08634 -0.06724 -0.28945 30 1PY 0.19758 0.39152 -0.09529 -0.05226 0.08516 31 1PZ 0.04712 0.15486 0.05777 -0.04490 0.14044 32 11 C 1S 0.00077 0.03746 0.01531 -0.00589 0.01213 33 1PX 0.11950 -0.00790 0.12679 0.08385 0.05760 34 1PY 0.09163 0.35459 -0.03493 0.41069 -0.01664 35 1PZ 0.02578 0.04833 -0.01147 0.02077 0.06165 36 12 H 1S 0.02954 -0.00437 -0.34032 0.14460 -0.08504 37 13 H 1S -0.00569 0.01674 -0.06201 -0.24489 0.02775 38 14 H 1S -0.03806 -0.22783 0.05038 -0.26941 0.01854 39 15 O 1S 0.15765 -0.11963 -0.01639 0.01092 0.13570 40 1PX 0.05774 -0.04018 0.07610 0.05658 0.07852 41 1PY -0.28552 -0.01397 0.05388 0.18710 0.03490 42 1PZ -0.28245 0.30970 0.18410 -0.20060 -0.26746 43 16 S 1S 0.07072 -0.01391 -0.02125 0.08855 0.04854 44 1PX -0.29804 -0.01657 -0.13583 0.12136 0.06748 45 1PY 0.17556 -0.15771 0.00596 0.14696 0.27495 46 1PZ -0.15156 0.01125 -0.08306 -0.17586 0.06563 47 1D 0 -0.01612 -0.02413 -0.03384 0.00028 0.03483 48 1D+1 -0.00726 0.00369 -0.02081 0.01718 -0.02444 49 1D-1 -0.00592 -0.02592 -0.00407 0.03219 0.02822 50 1D+2 0.07157 -0.00600 0.01193 -0.00868 0.00811 51 1D-2 0.02528 0.01341 -0.02512 -0.03463 -0.07033 52 17 O 1S -0.28483 -0.02842 -0.10078 0.13047 0.04523 53 1PX 0.34785 0.05523 0.12696 -0.25315 -0.08241 54 1PY 0.20735 -0.16263 0.07001 0.14808 0.43211 55 1PZ -0.31523 -0.02632 -0.14246 -0.08669 0.19395 56 18 H 1S 0.10434 0.32641 -0.03112 -0.03957 0.16502 57 19 H 1S 0.10525 0.16249 0.06062 0.23810 0.01206 21 22 23 24 25 O O O O O Eigenvalues -- -0.47601 -0.47047 -0.45726 -0.43954 -0.41582 1 1 C 1S -0.02936 -0.01451 -0.01730 -0.01959 0.01404 2 1PX -0.04618 0.11815 0.12279 0.07510 0.24284 3 1PY -0.21012 0.08746 0.03973 -0.11460 0.02679 4 1PZ 0.10867 -0.23436 0.21794 -0.06779 0.03272 5 2 C 1S -0.04580 0.00698 -0.00651 -0.03802 -0.05954 6 1PX -0.11898 -0.10780 0.28552 -0.08366 0.16431 7 1PY 0.20237 -0.13065 -0.03627 0.10119 0.11754 8 1PZ -0.14564 0.24474 -0.10972 0.13753 0.24629 9 3 C 1S 0.02638 -0.05698 -0.02295 0.01488 0.01584 10 1PX 0.04790 0.15556 -0.13066 0.26666 -0.05253 11 1PY -0.12373 0.15534 0.18002 -0.18702 -0.06311 12 1PZ -0.01670 0.04467 0.32408 0.30518 -0.12549 13 4 C 1S 0.06399 0.01056 -0.07231 0.01878 -0.02432 14 1PX -0.12822 -0.16839 0.17169 0.05478 -0.02187 15 1PY 0.05615 -0.14834 -0.29277 0.14740 0.17031 16 1PZ 0.20784 -0.05318 0.17794 0.29527 -0.33429 17 5 C 1S 0.00992 0.00231 0.01290 -0.01417 -0.00038 18 1PX 0.17859 0.25806 0.02329 -0.02157 -0.05882 19 1PY -0.06664 0.12196 0.11251 -0.15067 -0.12568 20 1PZ 0.08372 -0.20136 0.03628 -0.21380 0.00040 21 6 C 1S -0.02516 0.01365 -0.02463 -0.03739 0.02184 22 1PX 0.01278 -0.00048 0.18143 -0.11136 0.14960 23 1PY 0.17986 -0.09795 -0.02364 0.07611 0.07392 24 1PZ 0.00873 0.27191 0.06070 0.19881 0.02931 25 7 H 1S -0.04417 -0.12103 0.17228 -0.06846 0.00944 26 8 H 1S 0.03351 -0.20094 0.11113 -0.11844 -0.05278 27 9 H 1S 0.11018 -0.00880 -0.12862 0.11078 0.07763 28 10 C 1S -0.01409 0.02529 0.00249 -0.01005 -0.02342 29 1PX -0.03637 -0.15763 0.25204 0.06071 -0.01173 30 1PY 0.09386 -0.10451 -0.18519 0.04928 0.07186 31 1PZ 0.04012 0.11400 0.08035 0.34955 -0.11758 32 11 C 1S -0.02487 -0.02028 0.01772 -0.01971 0.00420 33 1PX 0.17593 0.15826 -0.02905 0.09680 -0.12751 34 1PY -0.03813 0.23283 0.13238 -0.13704 0.00102 35 1PZ 0.06177 -0.06595 0.24056 0.19475 -0.31189 36 12 H 1S 0.07079 0.00173 -0.09142 0.16547 0.09455 37 13 H 1S -0.12978 0.19396 0.01273 0.02633 -0.03578 38 14 H 1S 0.04437 -0.13766 -0.14585 0.08753 0.03722 39 15 O 1S 0.09473 -0.02910 0.01795 -0.07504 -0.02336 40 1PX -0.28024 0.22631 0.06823 0.01934 -0.04549 41 1PY -0.20824 0.17443 0.04428 0.15772 0.26143 42 1PZ -0.18145 -0.10399 0.13746 0.29507 0.13369 43 16 S 1S -0.08586 -0.05065 0.00607 0.08353 -0.08719 44 1PX -0.01058 -0.01656 0.03511 0.07433 -0.05595 45 1PY -0.08440 -0.14602 0.04219 0.02717 -0.06143 46 1PZ 0.29568 0.07806 0.13928 -0.04871 0.01904 47 1D 0 0.04910 0.01647 -0.00592 -0.01632 -0.03243 48 1D+1 -0.06329 -0.05185 -0.05426 0.00232 -0.13622 49 1D-1 0.00393 -0.01499 -0.00749 0.00738 0.01182 50 1D+2 -0.05275 0.02372 0.00452 -0.03555 0.00033 51 1D-2 0.06026 0.02214 -0.04261 -0.08968 -0.13808 52 17 O 1S -0.04092 -0.04223 -0.00999 0.04937 -0.03321 53 1PX 0.19754 0.18238 0.10706 -0.17998 0.20239 54 1PY -0.18187 -0.23031 0.16235 0.22024 0.38549 55 1PZ 0.50018 0.13947 0.28519 0.00510 0.36165 56 18 H 1S 0.08011 -0.00081 -0.19063 0.09003 0.02402 57 19 H 1S 0.06024 0.20390 0.05578 -0.04998 -0.05237 26 27 28 29 30 O O O O V Eigenvalues -- -0.40823 -0.38944 -0.36554 -0.31037 -0.01338 1 1 C 1S -0.00438 0.01084 -0.01931 0.02437 0.02634 2 1PX -0.05254 0.50744 0.02432 0.01773 0.13660 3 1PY -0.03247 0.11210 -0.00970 0.05666 0.06581 4 1PZ 0.05238 0.20705 0.07715 -0.07032 0.02571 5 2 C 1S -0.02919 -0.00528 -0.01163 -0.11150 0.05078 6 1PX 0.06341 -0.14888 -0.01433 0.21570 -0.07684 7 1PY 0.09371 -0.04142 -0.00595 0.07333 -0.02262 8 1PZ 0.00410 -0.03774 -0.06849 0.31580 -0.10735 9 3 C 1S 0.02495 -0.04173 -0.01132 -0.00038 -0.01845 10 1PX 0.03126 0.10061 0.13822 -0.04888 -0.11277 11 1PY -0.09765 -0.01872 -0.02482 0.01639 0.04688 12 1PZ 0.11532 -0.15540 0.35223 -0.05202 -0.34940 13 4 C 1S -0.06673 -0.03793 0.01157 0.02436 0.00280 14 1PX 0.17965 0.09236 -0.12031 -0.01454 -0.11288 15 1PY 0.17585 0.10891 0.02398 -0.03660 0.04722 16 1PZ 0.02284 0.04687 -0.34726 0.05033 -0.36279 17 5 C 1S -0.00642 -0.02947 0.01848 0.03676 0.06085 18 1PX -0.18853 -0.07238 -0.02127 -0.11699 -0.15194 19 1PY -0.11020 -0.03840 0.05877 0.08749 0.05936 20 1PZ 0.08731 0.00732 0.03591 -0.11156 -0.13870 21 6 C 1S 0.04442 0.01042 0.02317 0.00862 0.02117 22 1PX -0.01104 0.57202 0.07117 -0.17153 -0.01192 23 1PY 0.02758 0.09851 0.00294 -0.03715 -0.00972 24 1PZ -0.20636 0.21100 -0.05001 -0.04413 -0.03835 25 7 H 1S 0.01251 -0.05915 -0.00212 0.01286 -0.00533 26 8 H 1S 0.05500 -0.00200 0.04144 -0.04445 0.00570 27 9 H 1S 0.04042 -0.00510 -0.02678 0.02051 0.01465 28 10 C 1S -0.02217 0.00876 0.00051 -0.00769 0.00432 29 1PX 0.08469 -0.10538 0.18382 -0.05106 0.16931 30 1PY 0.04643 0.02745 -0.06520 0.02471 -0.06106 31 1PZ 0.11489 -0.09108 0.48996 -0.18046 0.44920 32 11 C 1S 0.02138 0.00426 -0.00095 0.00469 0.00955 33 1PX -0.08862 -0.00967 -0.12923 0.03051 0.12936 34 1PY -0.09403 -0.05675 0.07618 -0.01511 -0.07712 35 1PZ 0.05745 0.05760 -0.47997 0.11149 0.50071 36 12 H 1S 0.03033 -0.00302 -0.05829 -0.05936 -0.01847 37 13 H 1S -0.09219 -0.00774 -0.02012 0.03309 0.01654 38 14 H 1S 0.06135 0.03818 -0.00141 -0.00280 -0.00212 39 15 O 1S -0.00909 0.00034 -0.00268 -0.06880 -0.07987 40 1PX 0.57226 0.09973 -0.11116 -0.01313 -0.10972 41 1PY 0.31454 -0.15607 -0.20718 -0.24677 -0.02146 42 1PZ -0.32444 0.10048 -0.10020 -0.05183 -0.12667 43 16 S 1S 0.01223 0.13534 0.16330 0.39883 -0.07075 44 1PX 0.05732 0.09221 0.05484 0.01703 0.01650 45 1PY -0.00837 0.07657 0.09804 0.18640 -0.14060 46 1PZ -0.04439 0.03402 -0.02875 -0.40461 -0.17398 47 1D 0 0.01586 0.02341 0.04945 0.10791 0.01207 48 1D+1 -0.07199 0.06120 0.04075 -0.05934 -0.02285 49 1D-1 -0.01989 -0.02344 -0.01236 -0.08934 0.02765 50 1D+2 0.07589 -0.02106 -0.06039 -0.14284 0.03940 51 1D-2 0.05996 0.07919 0.05794 0.05129 0.01083 52 17 O 1S 0.00096 0.02889 0.02056 0.01209 0.02239 53 1PX 0.19768 -0.11878 -0.15394 -0.16249 0.08211 54 1PY -0.33194 -0.25943 -0.11506 -0.14149 0.08223 55 1PZ 0.10525 -0.06248 0.05717 0.41599 0.05982 56 18 H 1S 0.02539 0.04063 -0.00183 -0.00947 0.00250 57 19 H 1S -0.10714 -0.05021 0.00660 0.00600 -0.00068 31 32 33 34 35 V V V V V Eigenvalues -- -0.00184 0.01756 0.02954 0.05490 0.06451 1 1 C 1S -0.05230 -0.02843 0.01321 -0.03167 0.00594 2 1PX 0.35825 -0.46942 -0.09184 -0.07506 -0.15737 3 1PY 0.02206 -0.11697 -0.02652 -0.06111 -0.01919 4 1PZ 0.21885 -0.17672 -0.04581 0.00292 -0.07191 5 2 C 1S -0.04242 -0.03034 -0.16505 0.05724 -0.08642 6 1PX 0.09618 0.02952 0.24855 -0.05241 0.18980 7 1PY 0.03988 0.03037 0.10452 -0.04928 0.07357 8 1PZ 0.11587 0.06932 0.30981 -0.06771 0.18223 9 3 C 1S -0.03512 0.05676 0.03177 -0.00877 -0.05519 10 1PX 0.09853 -0.07884 -0.07094 0.19986 0.08427 11 1PY -0.01020 0.01045 0.01495 -0.05723 0.00471 12 1PZ 0.12722 0.05735 -0.14688 0.51858 -0.04107 13 4 C 1S 0.02526 -0.05407 0.00376 -0.00664 0.00671 14 1PX -0.04194 0.04237 -0.07071 -0.12355 0.00667 15 1PY -0.01687 0.08213 0.04101 0.08306 -0.00786 16 1PZ -0.04235 -0.07154 -0.26609 -0.46099 0.01744 17 5 C 1S 0.05264 0.02941 -0.13187 0.03675 0.00051 18 1PX -0.13894 -0.02778 0.27247 -0.05110 -0.00632 19 1PY 0.05237 0.04793 -0.10649 0.04196 -0.00341 20 1PZ -0.11756 -0.07852 0.20733 -0.08498 -0.00157 21 6 C 1S 0.00592 0.02611 0.03315 0.02555 -0.00245 22 1PX -0.30416 0.48693 0.00988 0.10757 0.10941 23 1PY -0.06140 0.07641 -0.00681 0.00383 0.02206 24 1PZ -0.14630 0.15708 -0.05596 -0.00896 0.05542 25 7 H 1S -0.00836 0.01993 0.00800 -0.00246 -0.01704 26 8 H 1S 0.00600 0.01375 -0.02548 0.02555 -0.01508 27 9 H 1S 0.01432 0.02981 -0.02878 -0.02023 0.02582 28 10 C 1S 0.00385 -0.01686 -0.02403 0.00398 -0.00579 29 1PX -0.06640 0.00508 0.07343 -0.14997 0.01011 30 1PY 0.01554 0.02209 0.00934 0.04538 0.00373 31 1PZ -0.16270 -0.02676 0.13785 -0.38307 0.00400 32 11 C 1S 0.00044 0.01530 -0.01513 0.00138 -0.00714 33 1PX 0.01711 -0.00045 0.08537 0.09871 0.00730 34 1PY -0.01003 -0.00639 -0.04074 -0.05443 -0.00105 35 1PZ 0.05249 0.07288 0.23526 0.34946 -0.01662 36 12 H 1S -0.03356 -0.02729 0.02236 0.00628 -0.02622 37 13 H 1S 0.00146 -0.00567 -0.03528 -0.00707 0.00147 38 14 H 1S -0.00058 0.00813 -0.00336 0.00193 0.00110 39 15 O 1S -0.10473 -0.08836 0.13340 0.01063 -0.06939 40 1PX 0.03902 0.15761 0.07635 -0.15343 -0.06313 41 1PY -0.09239 -0.13124 0.03578 0.09161 -0.23205 42 1PZ -0.32796 -0.12583 0.14561 -0.00860 -0.05044 43 16 S 1S 0.13369 0.13812 0.13053 -0.08199 -0.00099 44 1PX 0.06365 -0.15239 -0.04277 0.02886 0.72740 45 1PY -0.37551 -0.43604 0.28028 0.19269 -0.03768 46 1PZ 0.41991 0.05008 0.45358 -0.04890 0.02826 47 1D 0 0.03278 0.10978 -0.06239 -0.03465 -0.12397 48 1D+1 0.06236 0.06534 0.02161 -0.02401 -0.15823 49 1D-1 0.04690 -0.00843 -0.04819 0.03175 -0.06163 50 1D+2 -0.00426 -0.04621 -0.10730 -0.00347 0.26569 51 1D-2 -0.01557 -0.02636 -0.03933 -0.00183 0.11269 52 17 O 1S -0.04596 -0.07721 -0.05251 0.02942 0.17517 53 1PX -0.22465 -0.22614 -0.17307 0.09449 0.25871 54 1PY 0.16590 0.17266 -0.14969 -0.07210 0.09725 55 1PZ -0.12367 0.04394 -0.14127 -0.00794 -0.16157 56 18 H 1S 0.00037 -0.00822 -0.00010 -0.00084 0.00613 57 19 H 1S 0.00439 -0.02002 0.00591 -0.00457 -0.00107 36 37 38 39 40 V V V V V Eigenvalues -- 0.09794 0.11163 0.12440 0.12922 0.13377 1 1 C 1S 0.01766 0.12091 -0.14143 0.10189 0.09965 2 1PX 0.12197 0.01906 -0.02123 0.07975 -0.04709 3 1PY -0.01323 0.20266 -0.12670 0.17275 0.20905 4 1PZ 0.01870 -0.21233 0.22862 -0.09336 -0.11917 5 2 C 1S 0.09614 0.01275 0.12866 -0.19185 0.07760 6 1PX 0.02199 0.31810 -0.09305 -0.25871 0.28184 7 1PY -0.03837 0.19738 -0.19054 0.21681 0.14108 8 1PZ -0.16160 -0.27625 0.18880 -0.02547 -0.24418 9 3 C 1S -0.01755 -0.16010 -0.03935 -0.08605 -0.27428 10 1PX 0.17397 0.27166 -0.11151 -0.36058 0.23510 11 1PY -0.08480 0.10275 0.16147 0.38725 0.12798 12 1PZ 0.03970 -0.09736 0.03403 0.23435 -0.01498 13 4 C 1S -0.03806 -0.11529 -0.14553 0.25478 0.23064 14 1PX 0.04477 0.27980 0.18063 -0.17972 -0.22851 15 1PY -0.01152 0.28927 0.40628 0.35871 0.01037 16 1PZ -0.17273 0.03920 -0.04861 0.08826 -0.02419 17 5 C 1S -0.21302 0.14629 0.36262 -0.18435 0.03555 18 1PX 0.48393 0.25257 0.19029 0.07777 -0.28081 19 1PY -0.14186 0.29344 0.27641 -0.03607 -0.13339 20 1PZ 0.20497 -0.27486 0.31312 -0.04724 0.42786 21 6 C 1S 0.06595 0.05057 -0.15138 0.08098 -0.17289 22 1PX -0.10750 0.04001 -0.21102 0.00289 -0.11490 23 1PY -0.07630 0.02503 0.03945 0.01865 0.10275 24 1PZ -0.20759 -0.14707 0.27741 -0.14122 0.36141 25 7 H 1S -0.03926 -0.07879 0.01901 0.13813 -0.06437 26 8 H 1S 0.05617 0.07941 -0.09978 -0.01240 -0.07214 27 9 H 1S 0.07449 -0.03339 -0.01814 -0.17643 -0.04374 28 10 C 1S -0.00349 -0.04999 -0.01106 0.00103 0.03193 29 1PX -0.00825 0.07801 0.01195 -0.06721 0.00012 30 1PY 0.00178 0.07128 0.03877 0.07575 -0.00386 31 1PZ -0.06524 -0.01834 0.01380 0.01265 -0.02914 32 11 C 1S -0.04546 -0.03550 0.04171 -0.00804 -0.02429 33 1PX 0.08739 0.07217 -0.01169 -0.04014 0.00553 34 1PY -0.03006 0.03563 0.07227 0.05651 -0.00451 35 1PZ 0.05838 -0.05296 0.04307 0.02938 0.04013 36 12 H 1S -0.05310 0.02905 0.02302 0.11012 0.05118 37 13 H 1S -0.03789 0.13803 -0.02734 0.04311 0.01922 38 14 H 1S -0.01417 0.07026 0.09875 0.12272 0.03666 39 15 O 1S 0.02971 -0.00827 0.01793 -0.00294 0.01701 40 1PX 0.28983 -0.10910 0.00978 0.04814 0.09652 41 1PY -0.23495 0.04469 -0.05229 -0.05316 -0.00870 42 1PZ 0.25957 -0.05112 0.00106 0.05241 0.00132 43 16 S 1S 0.05245 -0.01290 0.00180 0.00734 0.02035 44 1PX 0.03042 -0.05785 0.02636 0.06981 -0.06704 45 1PY -0.30071 0.05707 -0.01516 -0.05984 -0.06344 46 1PZ -0.25176 0.06877 -0.04498 -0.02267 -0.00650 47 1D 0 0.09056 -0.05122 0.03993 0.00769 0.01688 48 1D+1 0.06993 0.01113 0.01222 -0.02115 0.04795 49 1D-1 -0.10052 0.03658 -0.02364 -0.01157 -0.01091 50 1D+2 0.10732 -0.05510 0.02978 0.02539 0.00821 51 1D-2 0.08322 -0.00925 0.02702 0.03391 0.02163 52 17 O 1S 0.00754 -0.01412 0.00953 0.01437 -0.02058 53 1PX 0.01040 -0.01738 0.01923 0.01350 -0.03462 54 1PY 0.13341 -0.02494 0.01584 0.02945 0.02168 55 1PZ 0.09381 -0.00368 0.00726 -0.00900 0.02938 56 18 H 1S 0.03577 0.01649 -0.04395 -0.17420 -0.02129 57 19 H 1S -0.00056 -0.11407 -0.13492 -0.01766 0.03847 41 42 43 44 45 V V V V V Eigenvalues -- 0.14506 0.18015 0.18707 0.19498 0.19723 1 1 C 1S 0.15074 -0.37408 0.13546 -0.04670 0.09318 2 1PX 0.03933 -0.10506 0.11913 0.01272 0.04286 3 1PY 0.37002 0.26686 -0.13045 -0.04135 -0.08125 4 1PZ -0.13032 0.11093 -0.19351 0.00952 -0.02897 5 2 C 1S -0.29529 0.07852 -0.31754 0.06803 -0.15452 6 1PX -0.23434 0.01625 0.07487 -0.01708 -0.03041 7 1PY 0.30605 -0.04427 -0.19616 -0.03554 -0.14091 8 1PZ -0.11244 0.06192 -0.14385 0.03313 -0.03768 9 3 C 1S 0.37989 -0.05019 -0.09012 0.32499 0.22482 10 1PX -0.09054 0.00280 -0.09142 0.28888 0.04942 11 1PY -0.23180 -0.10587 -0.09962 0.34003 0.20655 12 1PZ 0.08600 -0.02306 0.04197 -0.07147 0.01109 13 4 C 1S -0.28133 -0.05670 -0.22599 -0.20374 0.28883 14 1PX 0.11493 -0.01515 -0.19499 -0.28970 0.30577 15 1PY -0.16978 -0.06423 0.07701 0.00377 -0.12273 16 1PZ -0.11744 -0.00753 0.05021 0.09422 -0.11415 17 5 C 1S 0.17415 -0.30206 -0.07582 -0.06388 -0.10707 18 1PX 0.04963 -0.04612 -0.01196 0.00157 -0.13266 19 1PY 0.06256 0.31172 0.18489 0.01878 0.19269 20 1PZ 0.16818 0.04758 0.10295 -0.01339 0.11485 21 6 C 1S -0.05529 0.26756 -0.25849 0.04419 -0.13560 22 1PX -0.13125 -0.06768 0.03240 0.00266 0.02432 23 1PY 0.15803 0.36911 -0.13460 -0.03641 -0.08498 24 1PZ 0.16163 -0.00622 -0.05293 -0.00691 -0.00029 25 7 H 1S 0.05242 -0.02740 0.06825 -0.16788 0.06101 26 8 H 1S -0.11920 0.10331 0.12744 0.04433 -0.01763 27 9 H 1S -0.10049 -0.04737 0.48472 -0.03080 0.23561 28 10 C 1S -0.08705 0.04713 0.04286 -0.20620 -0.12297 29 1PX 0.02127 -0.02160 -0.10428 0.31930 0.06289 30 1PY 0.04926 -0.09848 -0.13401 0.41220 0.29125 31 1PZ -0.03833 -0.00096 0.01749 -0.07457 0.00909 32 11 C 1S 0.07174 0.00605 0.13166 0.12931 -0.15906 33 1PX -0.04647 -0.03951 -0.27072 -0.34301 0.37885 34 1PY -0.03311 -0.01050 0.09298 0.00405 -0.18941 35 1PZ 0.03305 0.01124 0.09684 0.09235 -0.13347 36 12 H 1S -0.05673 0.53186 0.23152 0.05461 0.28281 37 13 H 1S 0.11591 0.07353 0.14070 -0.06406 0.04040 38 14 H 1S -0.09844 -0.02475 0.06922 -0.00057 -0.18238 39 15 O 1S 0.00061 -0.00354 0.00196 -0.00022 -0.00336 40 1PX 0.02382 0.00925 -0.00275 0.00003 0.00478 41 1PY -0.03684 -0.02405 -0.02132 0.00055 -0.00144 42 1PZ -0.00704 0.01127 -0.01478 0.01067 -0.01677 43 16 S 1S 0.00914 0.00136 0.00026 -0.00364 -0.00314 44 1PX 0.04697 0.00165 0.00365 0.00117 0.00733 45 1PY -0.04695 -0.00923 0.01002 -0.00118 0.00151 46 1PZ 0.01756 -0.01271 0.02444 -0.01639 0.00321 47 1D 0 -0.00253 0.02507 -0.01401 0.02400 0.02580 48 1D+1 -0.03020 0.02613 -0.00011 0.01385 -0.00264 49 1D-1 0.00885 -0.03427 -0.06807 -0.00048 -0.03666 50 1D+2 0.00393 0.01800 0.00276 0.00616 0.00926 51 1D-2 0.03395 0.02623 -0.00742 0.00948 0.00227 52 17 O 1S 0.00574 0.00097 -0.00229 0.00283 0.00149 53 1PX -0.00407 0.00211 -0.00897 0.00823 0.00032 54 1PY 0.02074 0.01179 -0.00196 0.00363 0.00238 55 1PZ -0.01682 0.00439 -0.00869 0.00350 -0.00664 56 18 H 1S 0.06195 0.05606 0.02955 -0.07348 -0.15882 57 19 H 1S 0.00773 0.03865 0.03512 0.16930 -0.02992 46 47 48 49 50 V V V V V Eigenvalues -- 0.20205 0.20576 0.20639 0.21252 0.21473 1 1 C 1S 0.36825 0.09503 -0.20860 0.01405 0.03735 2 1PX -0.01082 -0.12450 0.20230 -0.02972 -0.01985 3 1PY -0.20553 0.17948 -0.17353 -0.09769 -0.13755 4 1PZ 0.10222 0.21743 -0.36528 0.11018 0.08239 5 2 C 1S 0.16093 -0.15876 0.03580 0.03282 0.15689 6 1PX -0.04712 0.01218 -0.10904 -0.03853 0.00571 7 1PY 0.25124 -0.16458 0.12805 -0.02552 0.06851 8 1PZ 0.04753 -0.07614 0.09231 0.05668 0.06681 9 3 C 1S -0.02535 0.09304 0.08844 -0.03209 0.07322 10 1PX -0.00623 -0.02731 -0.05194 -0.08369 0.14921 11 1PY -0.09359 0.07665 0.00918 0.09600 -0.09046 12 1PZ -0.00642 0.03380 0.01276 0.03822 -0.07787 13 4 C 1S -0.06099 0.05319 0.04698 0.06984 -0.04626 14 1PX -0.00827 -0.04879 0.00730 -0.03444 0.02256 15 1PY -0.03995 -0.11488 -0.10820 0.08790 -0.17358 16 1PZ 0.00125 -0.00054 -0.03044 0.01397 -0.03815 17 5 C 1S -0.15985 -0.06141 -0.00237 0.01029 -0.04561 18 1PX -0.05415 -0.02341 -0.07245 0.00956 -0.03982 19 1PY 0.27790 -0.07654 -0.00296 -0.09753 -0.00358 20 1PZ 0.05919 -0.05427 0.09414 0.01421 0.03701 21 6 C 1S -0.12293 0.13265 -0.12583 -0.30733 -0.25213 22 1PX 0.08709 0.00438 -0.01926 0.05516 0.05824 23 1PY -0.35443 0.07006 -0.04891 0.30322 0.16488 24 1PZ -0.05932 -0.02756 0.07382 -0.25017 -0.18619 25 7 H 1S -0.14095 -0.22648 -0.19778 -0.29945 0.27850 26 8 H 1S -0.30388 -0.32397 0.54204 -0.08417 -0.06339 27 9 H 1S -0.33098 0.26237 -0.18048 -0.02597 -0.16130 28 10 C 1S 0.02806 -0.00245 0.02414 0.05453 -0.06351 29 1PX 0.09868 0.23455 0.18870 0.25328 -0.23110 30 1PY -0.15969 -0.03357 -0.05376 -0.13758 0.19623 31 1PZ -0.05800 -0.10012 -0.07567 -0.11316 0.11626 32 11 C 1S 0.02979 0.00636 0.04536 0.09786 -0.22475 33 1PX -0.01668 0.15499 0.18063 0.02361 -0.05506 34 1PY 0.02824 0.42164 0.25629 -0.18673 0.28026 35 1PZ 0.00702 0.02224 -0.00732 -0.03399 0.06247 36 12 H 1S 0.34293 -0.02800 0.03391 -0.07600 0.02418 37 13 H 1S -0.14159 -0.03264 0.01505 0.57787 0.39781 38 14 H 1S -0.00236 0.34107 0.15249 -0.23679 0.41198 39 15 O 1S -0.00781 -0.00133 0.00155 0.00545 0.00173 40 1PX 0.00391 0.00055 0.01308 0.01095 0.00873 41 1PY -0.01071 0.00198 -0.00132 0.00227 0.00595 42 1PZ 0.00314 0.00250 -0.00228 0.00747 0.00610 43 16 S 1S 0.00287 -0.00026 0.00018 -0.00037 -0.00023 44 1PX 0.00132 -0.00307 0.01482 0.00066 -0.00482 45 1PY -0.02448 0.00572 -0.00498 0.00184 -0.00383 46 1PZ -0.01346 0.00622 0.00025 -0.00601 -0.01357 47 1D 0 0.02081 -0.02061 0.03885 0.02204 0.02773 48 1D+1 0.01304 0.00303 -0.03942 -0.00405 0.02178 49 1D-1 0.02423 -0.00598 -0.02032 -0.01672 0.00810 50 1D+2 -0.00494 0.00925 -0.01174 0.00580 0.00827 51 1D-2 0.07092 -0.03070 0.01100 -0.00602 0.02514 52 17 O 1S 0.00179 -0.00224 0.00370 0.00089 0.00100 53 1PX 0.00379 -0.00464 0.00200 0.00122 0.00488 54 1PY 0.02145 -0.00979 0.00650 -0.00020 0.00725 55 1PZ 0.00765 0.00132 -0.01534 -0.00194 0.00657 56 18 H 1S 0.18193 0.12790 0.11802 0.18645 -0.21094 57 19 H 1S -0.02175 -0.36969 -0.31040 0.04558 0.01094 51 52 53 54 55 V V V V V Eigenvalues -- 0.21606 0.22697 0.23462 0.24280 0.25682 1 1 C 1S -0.03445 0.01077 -0.00001 -0.01668 0.00600 2 1PX 0.02385 0.01449 0.00598 -0.00623 -0.00530 3 1PY 0.00912 0.01671 -0.01640 -0.00489 0.01369 4 1PZ -0.04145 -0.03255 -0.02890 -0.03028 -0.01174 5 2 C 1S -0.05123 -0.06071 -0.02157 -0.08865 -0.06206 6 1PX -0.03167 -0.03404 -0.00501 0.03648 0.07713 7 1PY -0.04111 0.01535 0.01889 -0.00847 -0.00493 8 1PZ -0.00013 -0.00835 0.04257 0.09890 0.02068 9 3 C 1S 0.04489 -0.02393 0.01278 0.01536 -0.01575 10 1PX -0.03892 -0.13965 -0.01243 -0.03672 -0.00647 11 1PY 0.14543 -0.15613 0.00185 0.00265 -0.00707 12 1PZ 0.03165 0.03649 0.00517 0.00361 -0.00952 13 4 C 1S 0.11529 0.00864 -0.00129 0.01099 -0.00260 14 1PX 0.15564 0.15328 0.00514 0.01026 -0.00361 15 1PY 0.02000 -0.01286 -0.00076 -0.00254 0.00584 16 1PZ -0.04164 -0.04982 -0.00841 0.00128 0.00115 17 5 C 1S 0.03890 0.03592 -0.02682 0.02151 -0.00339 18 1PX -0.01052 0.01343 0.01838 -0.01816 0.01391 19 1PY 0.00835 0.03663 0.02589 -0.01897 -0.00604 20 1PZ 0.01052 0.00711 0.04673 -0.02578 -0.00748 21 6 C 1S 0.01376 0.00913 -0.02164 0.00128 0.00920 22 1PX -0.01612 -0.01052 -0.00415 0.00507 -0.00008 23 1PY -0.00871 -0.02975 -0.00385 0.00742 0.00075 24 1PZ 0.04324 0.03285 -0.00170 0.00407 -0.00240 25 7 H 1S 0.07681 -0.47558 -0.01073 -0.02201 -0.00239 26 8 H 1S 0.05905 0.01529 0.02372 0.02640 -0.00074 27 9 H 1S 0.03929 0.03712 -0.00983 0.04185 0.04392 28 10 C 1S -0.33796 0.49264 0.00318 0.01400 0.00945 29 1PX 0.11591 0.14786 0.00958 0.01694 -0.00318 30 1PY -0.24197 0.11524 0.00162 -0.00227 -0.00771 31 1PZ -0.07684 -0.04153 -0.00478 -0.00501 0.00387 32 11 C 1S -0.44902 -0.32202 -0.00627 -0.01241 0.00301 33 1PX -0.12812 -0.11863 0.00074 0.00414 -0.00323 34 1PY -0.04977 -0.02967 -0.00084 -0.00101 -0.00042 35 1PZ 0.03018 0.03031 0.00187 -0.00302 0.00089 36 12 H 1S -0.02530 -0.00710 0.03195 -0.02073 -0.00149 37 13 H 1S -0.03794 -0.04081 0.01193 0.00339 -0.00353 38 14 H 1S 0.29877 0.21279 0.00247 0.00600 -0.00120 39 15 O 1S -0.00073 -0.00196 -0.02368 0.02256 0.02351 40 1PX -0.00328 -0.00253 0.03598 -0.02465 -0.04434 41 1PY 0.00243 -0.00624 -0.14701 0.12446 0.04715 42 1PZ -0.00648 -0.00712 -0.00283 0.02005 0.09581 43 16 S 1S -0.00198 0.00096 0.07321 -0.01383 -0.00460 44 1PX 0.00501 0.00452 -0.01238 -0.00248 -0.00480 45 1PY 0.00230 -0.00136 0.00329 0.03346 0.06548 46 1PZ 0.00334 0.00777 -0.06268 -0.00110 0.04146 47 1D 0 0.00865 -0.00561 -0.33580 -0.18441 0.74065 48 1D+1 -0.01603 -0.04118 0.25604 0.60443 -0.20206 49 1D-1 -0.00557 -0.01365 0.54324 0.25988 0.53859 50 1D+2 -0.00320 -0.01694 0.42500 0.01364 0.24069 51 1D-2 -0.00922 -0.01354 -0.50869 0.67656 0.15208 52 17 O 1S 0.00112 -0.00027 -0.02945 0.00935 -0.00020 53 1PX 0.00055 -0.00460 -0.04528 0.05237 -0.01680 54 1PY -0.00196 -0.00204 -0.14835 0.11283 -0.02154 55 1PZ -0.00621 -0.01009 0.13612 0.11440 -0.07125 56 18 H 1S 0.48615 -0.35963 0.00068 -0.00315 -0.00342 57 19 H 1S 0.41091 0.33200 0.00484 0.00697 0.00035 56 57 V V Eigenvalues -- 0.26091 0.29488 1 1 C 1S 0.02011 -0.00501 2 1PX 0.00488 0.00252 3 1PY 0.01427 -0.00545 4 1PZ -0.01082 0.00321 5 2 C 1S -0.04092 0.03158 6 1PX 0.01856 -0.03055 7 1PY 0.07921 -0.01366 8 1PZ 0.03519 -0.01927 9 3 C 1S 0.00334 0.00411 10 1PX -0.01549 0.00657 11 1PY -0.01209 0.00318 12 1PZ 0.00071 0.00337 13 4 C 1S -0.00260 0.00090 14 1PX 0.00793 -0.00088 15 1PY 0.00036 0.00037 16 1PZ 0.00376 -0.00017 17 5 C 1S 0.04341 0.01945 18 1PX -0.02965 -0.01528 19 1PY 0.00022 0.00412 20 1PZ -0.06296 -0.02978 21 6 C 1S 0.01263 0.00267 22 1PX 0.00721 0.00285 23 1PY -0.01436 0.00034 24 1PZ 0.00496 -0.00203 25 7 H 1S -0.00731 0.00131 26 8 H 1S -0.00704 0.00198 27 9 H 1S -0.02502 -0.00675 28 10 C 1S 0.00962 -0.00313 29 1PX 0.00229 -0.00023 30 1PY -0.00461 0.00307 31 1PZ -0.00085 -0.00088 32 11 C 1S -0.00371 0.00008 33 1PX -0.00173 -0.00012 34 1PY -0.00066 -0.00025 35 1PZ -0.00059 0.00032 36 12 H 1S -0.02379 -0.00505 37 13 H 1S -0.01577 0.00012 38 14 H 1S 0.00268 0.00014 39 15 O 1S 0.02678 0.02879 40 1PX -0.12324 -0.08036 41 1PY 0.10436 0.07383 42 1PZ -0.02950 0.02185 43 16 S 1S -0.02629 0.06392 44 1PX 0.00524 -0.23247 45 1PY 0.08035 0.02322 46 1PZ 0.04344 0.04579 47 1D 0 0.39665 -0.26358 48 1D+1 0.52241 -0.39965 49 1D-1 -0.51630 -0.18729 50 1D+2 0.44194 0.64288 51 1D-2 -0.21729 0.34568 52 17 O 1S 0.00917 -0.13635 53 1PX 0.04151 -0.31369 54 1PY -0.03148 -0.01125 55 1PZ 0.03887 0.08697 56 18 H 1S -0.00204 0.00048 57 19 H 1S 0.00352 0.00008 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11128 2 1PX -0.02883 0.96407 3 1PY 0.01993 -0.01693 0.95658 4 1PZ 0.07205 -0.04472 0.03285 1.01955 5 2 C 1S 0.23413 0.04603 0.31086 -0.31267 1.13200 6 1PX -0.05189 0.17860 -0.04422 0.11291 -0.05381 7 1PY -0.33299 -0.04585 -0.31325 0.37551 0.03904 8 1PZ 0.32917 0.16472 0.42529 -0.25118 -0.04529 9 3 C 1S -0.00149 0.00695 0.00185 0.01059 0.24522 10 1PX -0.00034 -0.00960 0.00126 -0.02115 -0.41398 11 1PY -0.00037 -0.01968 -0.00154 0.00190 0.01252 12 1PZ 0.00589 0.03162 0.01213 -0.00663 0.14838 13 4 C 1S -0.01606 -0.04512 -0.00963 -0.00853 -0.01512 14 1PX 0.00993 0.05152 0.00539 0.01796 0.00573 15 1PY -0.00151 0.05065 -0.00019 0.02477 -0.01840 16 1PZ -0.00879 -0.00994 -0.01239 0.00481 -0.00251 17 5 C 1S 0.00366 -0.02088 0.00119 -0.00263 -0.04351 18 1PX -0.00800 0.01899 -0.00751 0.01626 0.03481 19 1PY -0.00223 -0.01508 0.00459 -0.02536 -0.02523 20 1PZ -0.00894 0.00866 0.02576 0.02790 0.01391 21 6 C 1S 0.31911 0.15498 -0.46572 -0.12647 -0.00253 22 1PX -0.14552 0.73888 0.32188 0.34986 0.01958 23 1PY 0.46687 0.31179 -0.47637 -0.10716 -0.01107 24 1PZ 0.13726 0.32869 -0.15327 0.19558 0.00803 25 7 H 1S -0.00388 0.00394 -0.00320 0.00807 0.05364 26 8 H 1S 0.58076 -0.34046 0.19427 0.68516 -0.01669 27 9 H 1S -0.00158 0.00461 0.00866 0.00101 0.53646 28 10 C 1S 0.01536 -0.00499 0.01472 -0.02197 -0.01705 29 1PX -0.02795 -0.00406 -0.03143 0.03295 0.03522 30 1PY -0.00847 0.01160 -0.00649 0.01588 -0.00231 31 1PZ -0.03875 -0.04275 -0.05359 0.03311 -0.00089 32 11 C 1S 0.00391 0.00594 0.00261 -0.00035 0.01727 33 1PX -0.00714 -0.02282 -0.00515 -0.00542 -0.02482 34 1PY 0.00268 0.00542 0.00131 0.00074 0.01166 35 1PZ -0.00080 -0.03432 -0.00749 -0.01589 -0.00335 36 12 H 1S 0.03531 0.01995 -0.04253 -0.00992 0.01548 37 13 H 1S -0.01465 -0.01337 0.00399 0.00651 0.04125 38 14 H 1S -0.00129 0.00424 -0.00068 0.00302 -0.00804 39 15 O 1S -0.00729 0.01285 0.00191 0.01567 0.01900 40 1PX 0.00250 0.05327 0.02276 0.01843 -0.00321 41 1PY -0.00702 -0.03613 -0.01124 -0.00780 -0.01890 42 1PZ -0.03113 0.10338 0.01078 0.07417 -0.02563 43 16 S 1S 0.01077 0.05175 0.02543 0.00824 0.06646 44 1PX -0.00041 -0.00025 -0.00764 0.00484 0.17432 45 1PY -0.01729 0.04298 0.00681 0.05108 0.07830 46 1PZ 0.01067 -0.07090 -0.01765 -0.03798 0.31333 47 1D 0 0.01545 -0.00270 0.01904 -0.02696 0.00238 48 1D+1 0.00397 -0.00902 0.00250 -0.01275 0.08448 49 1D-1 -0.00786 -0.02246 -0.01278 0.00201 0.04233 50 1D+2 -0.00156 -0.01357 -0.00451 -0.00304 0.03478 51 1D-2 -0.00746 0.00084 -0.00668 0.01241 0.03408 52 17 O 1S -0.00337 -0.00170 -0.00371 0.00242 0.01362 53 1PX -0.01803 -0.01309 -0.01869 0.01201 -0.04624 54 1PY 0.01287 -0.02036 0.00043 -0.02486 -0.02404 55 1PZ -0.00950 0.02775 0.00348 0.01643 -0.12379 56 18 H 1S 0.00209 0.00094 0.00167 -0.00312 -0.01912 57 19 H 1S -0.00130 -0.01212 -0.00159 -0.00427 0.00461 6 7 8 9 10 6 1PX 1.07642 7 1PY -0.01111 1.11711 8 1PZ 0.05200 0.05716 1.12096 9 3 C 1S 0.44224 -0.01250 -0.17075 1.08612 10 1PX -0.57054 0.00808 0.28982 0.00769 0.91887 11 1PY 0.02376 0.08493 -0.01368 -0.01052 0.00524 12 1PZ 0.30175 0.00024 0.06382 -0.00687 0.01588 13 4 C 1S -0.02542 0.01188 0.01706 0.27860 0.14969 14 1PX 0.00849 0.00704 -0.00919 -0.13833 0.04214 15 1PY -0.04369 0.01495 0.01942 0.43741 0.23211 16 1PZ -0.01071 -0.00353 -0.00284 0.10829 0.10001 17 5 C 1S 0.01956 0.02866 0.02491 -0.01051 -0.00804 18 1PX -0.08225 -0.03000 -0.05339 -0.02150 -0.00139 19 1PY 0.01201 0.00158 0.03029 -0.01903 -0.02518 20 1PZ -0.04528 0.00425 -0.09025 -0.00492 0.00045 21 6 C 1S -0.00242 0.01335 0.00062 -0.01506 0.00733 22 1PX -0.05830 -0.03699 -0.04941 -0.04491 0.06474 23 1PY -0.00347 0.02652 -0.03290 -0.01548 0.02089 24 1PZ -0.02127 0.00572 -0.00370 -0.00917 0.02918 25 7 H 1S 0.07576 0.00654 -0.02814 -0.00948 0.01534 26 8 H 1S 0.00009 0.01669 -0.02956 0.02723 -0.04092 27 9 H 1S -0.23829 0.73750 0.24814 -0.00124 0.00292 28 10 C 1S -0.01334 -0.01599 0.00101 0.33598 0.27193 29 1PX 0.02512 -0.00376 -0.03289 -0.29012 0.02640 30 1PY 0.02177 -0.00217 -0.00182 -0.43942 -0.36508 31 1PZ -0.02833 -0.00544 -0.04668 0.05893 0.31247 32 11 C 1S 0.03400 -0.00188 -0.01129 -0.01119 -0.00610 33 1PX -0.04214 0.00134 0.01657 0.01319 0.00095 34 1PY 0.01445 -0.00040 -0.00793 -0.02690 0.00010 35 1PZ 0.01524 0.00410 0.00556 -0.00277 0.00127 36 12 H 1S -0.00367 -0.00666 -0.00432 0.03779 0.01694 37 13 H 1S -0.00325 -0.05515 0.06094 0.00658 -0.00473 38 14 H 1S -0.01405 0.00269 0.00664 0.05447 0.02798 39 15 O 1S -0.03459 0.00263 -0.03406 -0.00652 0.00565 40 1PX -0.01096 -0.02285 -0.01239 -0.01900 0.02388 41 1PY 0.01963 0.03133 0.04162 -0.01041 0.00643 42 1PZ 0.02799 0.02288 0.03656 -0.01899 0.01346 43 16 S 1S -0.10784 -0.06200 -0.13477 -0.01299 0.01918 44 1PX -0.12581 -0.10279 -0.28442 0.02748 -0.04944 45 1PY -0.09008 0.04598 -0.12683 -0.00338 -0.00024 46 1PZ -0.40298 -0.19522 -0.44906 -0.00594 0.01415 47 1D 0 -0.02601 -0.02148 0.02388 -0.01341 0.02386 48 1D+1 -0.09909 -0.06512 -0.13390 -0.00435 -0.00076 49 1D-1 -0.05702 0.00663 -0.06218 -0.00160 0.00081 50 1D+2 -0.00751 -0.03870 -0.07009 0.01778 -0.03317 51 1D-2 -0.02912 -0.00235 -0.06624 0.00440 -0.01210 52 17 O 1S 0.00370 -0.00336 -0.02567 0.01121 -0.01858 53 1PX 0.08554 0.04445 0.06967 0.03109 -0.04443 54 1PY 0.02373 -0.01917 0.02811 0.01133 -0.01204 55 1PZ 0.13637 0.06674 0.18344 0.00079 0.00371 56 18 H 1S -0.02559 -0.00059 0.00813 -0.00727 -0.02115 57 19 H 1S 0.00560 -0.00170 -0.00301 -0.01680 -0.01021 11 12 13 14 15 11 1PY 0.94580 12 1PZ -0.00228 0.94528 13 4 C 1S -0.43310 -0.10870 1.10930 14 1PX 0.18729 0.08649 -0.02457 0.96992 15 1PY -0.54593 -0.18599 -0.00382 0.00054 0.97104 16 1PZ -0.16912 0.18125 0.00812 0.00269 -0.00597 17 5 C 1S 0.01270 0.00190 0.23917 -0.31780 -0.29616 18 1PX 0.03562 0.00717 0.33742 -0.30663 -0.39942 19 1PY 0.02124 0.00882 0.32479 -0.37912 -0.27853 20 1PZ 0.00308 0.00030 -0.05621 0.08875 0.05195 21 6 C 1S 0.00794 -0.00631 -0.00862 0.00916 0.00893 22 1PX 0.00149 -0.03608 -0.00725 0.00785 0.00248 23 1PY -0.00030 -0.00649 -0.00095 -0.00158 0.00472 24 1PZ -0.00848 -0.00468 0.01996 -0.02911 -0.02583 25 7 H 1S -0.01756 -0.00705 -0.01600 0.00510 -0.02426 26 8 H 1S 0.00047 0.00382 0.00344 -0.00185 -0.00008 27 9 H 1S 0.01035 0.00782 0.04014 -0.01892 0.04922 28 10 C 1S 0.41038 -0.05777 -0.01210 0.00178 -0.01718 29 1PX -0.36372 0.31428 -0.00556 0.00214 0.00387 30 1PY -0.35514 -0.01759 0.02947 -0.01973 0.03347 31 1PZ -0.01640 0.82735 0.00484 -0.00182 0.00343 32 11 C 1S 0.01099 0.00259 0.33632 0.45752 -0.11778 33 1PX -0.02131 -0.00127 -0.48729 -0.42288 0.13226 34 1PY 0.02794 0.00235 0.13189 0.13671 0.11240 35 1PZ 0.00546 0.01289 0.15747 0.41310 -0.16443 36 12 H 1S -0.04901 -0.01175 -0.01849 0.02831 0.01829 37 13 H 1S -0.00419 0.00561 0.02742 -0.03302 -0.02729 38 14 H 1S -0.07018 -0.01880 -0.00881 -0.01632 -0.01384 39 15 O 1S 0.00377 0.00004 -0.00354 0.00815 -0.00520 40 1PX 0.00237 0.00383 -0.04574 0.02639 0.04524 41 1PY -0.00216 -0.01560 -0.03314 0.02063 0.03598 42 1PZ 0.01204 0.00946 -0.00990 0.01634 0.00466 43 16 S 1S 0.00179 0.01134 0.00172 -0.00623 -0.00421 44 1PX -0.00769 -0.02842 -0.01457 0.01128 0.01813 45 1PY 0.00690 -0.00519 -0.00936 0.02298 0.01081 46 1PZ -0.00029 -0.01104 -0.01359 0.02375 -0.00126 47 1D 0 0.00021 0.00087 0.00503 -0.00606 -0.00465 48 1D+1 0.00044 -0.00571 0.00060 0.00046 -0.00816 49 1D-1 -0.00143 -0.00875 0.00056 -0.00146 0.00058 50 1D+2 -0.00394 -0.00750 -0.01404 0.01325 0.01234 51 1D-2 0.00197 -0.00415 0.00199 0.00008 -0.00326 52 17 O 1S -0.00167 -0.00583 -0.00303 0.00256 0.00534 53 1PX -0.00235 0.00582 -0.00552 0.00597 0.01196 54 1PY -0.00445 0.00479 0.00604 -0.01045 -0.00820 55 1PZ 0.00132 0.02107 0.00783 -0.01210 -0.00617 56 18 H 1S 0.00362 0.00977 0.05377 -0.01927 0.07383 57 19 H 1S 0.02233 0.00642 -0.00608 -0.00421 0.01887 16 17 18 19 20 16 1PZ 0.98116 17 5 C 1S 0.03495 1.11952 18 1PX 0.08567 0.05864 0.85170 19 1PY 0.03888 -0.07925 0.01565 1.01746 20 1PZ 0.13154 0.02093 -0.09813 0.07063 0.86071 21 6 C 1S 0.00376 0.24132 -0.19762 0.04448 0.41540 22 1PX 0.03797 0.15277 0.07029 0.01456 0.34152 23 1PY 0.01709 -0.03576 0.04762 0.07382 -0.07192 24 1PZ 0.00010 -0.43691 0.35681 -0.06593 -0.52310 25 7 H 1S -0.00492 0.00475 0.00292 0.00618 -0.00130 26 8 H 1S 0.00545 0.04460 -0.02743 0.00586 0.07570 27 9 H 1S 0.00877 0.01401 -0.00488 0.00538 0.00063 28 10 C 1S -0.00224 0.01701 0.02809 0.02347 -0.00088 29 1PX 0.00308 -0.01045 -0.01357 -0.01447 0.00286 30 1PY 0.01178 -0.02207 -0.03775 -0.02637 0.00064 31 1PZ 0.00717 0.00148 0.01999 0.00345 0.00650 32 11 C 1S -0.14968 -0.01896 -0.01117 -0.00005 0.00888 33 1PX 0.41287 0.02325 0.02393 0.02695 -0.00475 34 1PY -0.17169 0.02633 0.00213 0.00828 -0.00454 35 1PZ 0.81261 -0.01699 0.02024 -0.02323 0.01176 36 12 H 1S -0.00807 0.56318 0.18667 -0.74280 -0.23475 37 13 H 1S -0.00325 -0.02403 0.01973 -0.00997 -0.00940 38 14 H 1S 0.00066 -0.02065 -0.01937 -0.01940 0.00409 39 15 O 1S 0.01605 0.04946 -0.15050 0.07386 -0.14761 40 1PX -0.03719 0.20744 -0.26246 0.18085 -0.35615 41 1PY -0.02241 -0.10369 0.19254 0.00043 0.16685 42 1PZ 0.01116 0.24929 -0.45618 0.20807 -0.31666 43 16 S 1S -0.00382 0.05473 -0.09486 0.03587 -0.09111 44 1PX -0.01071 0.02124 -0.01613 0.00442 -0.00999 45 1PY 0.01668 -0.01313 -0.05731 0.03330 -0.03381 46 1PZ 0.02283 -0.03099 0.04213 -0.01160 0.04156 47 1D 0 0.00161 0.00045 -0.00239 0.00274 -0.00764 48 1D+1 0.00663 0.00113 -0.00993 0.00724 -0.00769 49 1D-1 -0.00065 -0.02154 0.05655 -0.02843 0.04465 50 1D+2 -0.00460 -0.00616 0.00991 -0.00423 0.00614 51 1D-2 0.00277 -0.00123 -0.01282 0.00584 -0.00970 52 17 O 1S -0.00341 -0.00057 0.00436 -0.00149 0.00592 53 1PX -0.00580 -0.01527 0.02539 -0.00675 0.02285 54 1PY -0.00255 -0.01251 0.05209 -0.02887 0.04626 55 1PZ -0.00644 0.00275 -0.00785 0.00015 -0.00707 56 18 H 1S 0.01642 -0.00720 -0.01064 -0.01056 0.00018 57 19 H 1S 0.00438 0.05570 0.06060 0.05212 -0.01442 21 22 23 24 25 21 6 C 1S 1.12288 22 1PX 0.00285 1.07474 23 1PY -0.06753 0.01450 1.05935 24 1PZ 0.02975 0.02585 -0.03744 1.02987 25 7 H 1S -0.00139 -0.01445 -0.00328 -0.00452 0.83499 26 8 H 1S -0.01741 0.00642 -0.02093 -0.00408 0.00622 27 9 H 1S 0.03754 -0.02219 0.04250 0.00838 0.00672 28 10 C 1S 0.00236 0.01017 0.00159 0.00227 0.55447 29 1PX -0.00407 -0.01687 -0.00361 -0.00598 0.75197 30 1PY -0.00419 -0.00958 -0.00331 -0.00194 -0.02858 31 1PZ -0.00340 -0.00458 -0.00149 -0.00406 -0.29334 32 11 C 1S 0.01492 0.00122 -0.00200 -0.02691 0.00049 33 1PX -0.02837 -0.01193 0.00474 0.04565 -0.00143 34 1PY 0.00706 0.01091 0.00044 -0.00883 0.01036 35 1PZ -0.03272 -0.05292 0.00001 0.03510 0.00166 36 12 H 1S -0.01908 -0.00792 0.00224 0.02932 -0.00289 37 13 H 1S 0.58373 -0.07458 -0.64550 0.43760 0.00056 38 14 H 1S 0.00344 0.00247 0.00101 -0.00541 -0.00194 39 15 O 1S 0.01105 0.04856 -0.00261 0.00263 -0.00110 40 1PX 0.01867 0.01768 -0.01194 -0.00621 -0.00460 41 1PY 0.00461 0.00853 -0.00020 -0.01028 -0.00164 42 1PZ -0.04417 -0.01070 0.00173 0.07112 -0.00173 43 16 S 1S -0.00547 -0.01886 -0.00179 0.00593 -0.00342 44 1PX -0.00187 0.04370 0.00603 0.01183 0.00320 45 1PY 0.01412 0.05269 -0.00278 -0.00239 -0.00015 46 1PZ -0.01038 0.12258 0.01841 0.06563 -0.00765 47 1D 0 0.00397 -0.01681 -0.00414 -0.01201 -0.00337 48 1D+1 -0.00576 0.02265 0.00164 0.01653 -0.00126 49 1D-1 -0.00166 0.01789 0.00209 0.00500 -0.00035 50 1D+2 0.00359 0.02432 -0.00176 -0.00308 0.00377 51 1D-2 0.00507 0.01616 0.00052 -0.00271 0.00151 52 17 O 1S 0.00161 0.00777 0.00109 -0.00220 0.00220 53 1PX 0.00889 0.01440 0.00081 -0.01662 0.00783 54 1PY -0.00496 -0.02506 0.00059 -0.00033 0.00203 55 1PZ 0.00223 -0.05336 -0.00584 -0.02369 0.00267 56 18 H 1S -0.00082 0.00503 0.00085 0.00271 0.00842 57 19 H 1S -0.00609 -0.00128 0.00020 0.01285 0.03262 26 27 28 29 30 26 8 H 1S 0.84558 27 9 H 1S -0.01296 0.81596 28 10 C 1S -0.00340 -0.01014 1.12088 29 1PX 0.01091 -0.00117 0.03569 1.11358 30 1PY 0.00187 0.01296 0.05487 -0.05134 1.07467 31 1PZ 0.01537 -0.00989 -0.00795 -0.02537 0.01964 32 11 C 1S 0.00380 -0.00543 -0.01580 -0.01527 0.00602 33 1PX -0.00616 0.00672 -0.00635 -0.03472 0.00534 34 1PY 0.00176 -0.00396 -0.01383 0.00033 -0.00293 35 1PZ -0.00539 -0.00207 0.00347 -0.08233 0.02338 36 12 H 1S -0.01359 0.00624 -0.00695 0.00375 0.00970 37 13 H 1S -0.00808 -0.00827 0.00368 -0.00533 -0.00233 38 14 H 1S 0.00009 0.00862 0.00549 0.00623 0.00070 39 15 O 1S 0.00720 0.01232 0.00224 0.00088 -0.00426 40 1PX 0.00283 -0.01418 0.00240 0.00541 -0.00574 41 1PY 0.00182 0.03960 -0.00134 0.00544 -0.00138 42 1PZ 0.00180 0.02235 0.00253 -0.00821 -0.00275 43 16 S 1S 0.00601 -0.00237 0.00659 0.00176 -0.01034 44 1PX 0.01791 -0.01498 0.00563 0.01078 -0.00734 45 1PY 0.01382 0.04096 0.00033 0.00234 -0.00320 46 1PZ 0.02681 0.00115 0.01666 0.02400 -0.02824 47 1D 0 -0.00662 -0.00442 0.00249 -0.00265 -0.00265 48 1D+1 0.00303 -0.01359 0.00437 0.00797 -0.00738 49 1D-1 0.00456 0.02163 0.00036 0.00502 -0.00277 50 1D+2 0.00612 -0.02241 -0.00130 0.00396 0.00313 51 1D-2 0.00672 0.00173 -0.00003 0.00202 -0.00047 52 17 O 1S 0.00311 0.00015 -0.00074 0.00072 0.00163 53 1PX 0.00227 0.00781 -0.00696 -0.00728 0.01310 54 1PY -0.00845 -0.02428 -0.00077 -0.00147 0.00277 55 1PZ -0.00852 -0.00213 -0.00670 -0.01204 0.01206 56 18 H 1S -0.00199 0.01686 0.55673 -0.29123 0.72533 57 19 H 1S -0.00021 -0.00214 0.00108 0.00478 -0.00971 31 32 33 34 35 31 1PZ 1.07786 32 11 C 1S 0.00119 1.12105 33 1PX -0.05003 0.06320 1.04406 34 1PY 0.03608 -0.01749 0.03467 1.14380 35 1PZ -0.21533 -0.02101 0.00046 0.00929 1.01700 36 12 H 1S 0.00041 -0.00732 0.00640 -0.00898 0.00972 37 13 H 1S -0.00713 -0.00308 0.00752 -0.00067 0.00705 38 14 H 1S 0.00019 0.55630 0.19166 -0.76557 -0.17459 39 15 O 1S 0.00854 0.00561 -0.00150 -0.00335 0.02377 40 1PX 0.02379 0.01601 0.00499 -0.01033 0.09504 41 1PY 0.01334 0.00035 0.00067 -0.00057 0.00982 42 1PZ -0.01475 0.01826 -0.00258 -0.01036 0.07335 43 16 S 1S 0.02392 0.00355 0.00157 -0.00226 0.02160 44 1PX 0.02846 0.00557 -0.00648 0.00043 0.01096 45 1PY 0.00750 0.00472 0.00112 -0.00707 0.02973 46 1PZ 0.10385 0.00023 -0.00650 0.00213 -0.01406 47 1D 0 0.00342 -0.00167 0.00322 -0.00046 -0.00003 48 1D+1 0.02815 0.00037 -0.00039 0.00043 -0.00080 49 1D-1 0.01349 -0.00268 -0.00056 0.00218 -0.01333 50 1D+2 -0.00126 0.00268 -0.00313 0.00025 0.00477 51 1D-2 0.00176 0.00080 -0.00012 -0.00035 0.00246 52 17 O 1S -0.00400 0.00109 -0.00152 0.00015 0.00144 53 1PX -0.04348 0.00162 -0.00373 0.00083 -0.00322 54 1PY -0.00753 -0.00284 -0.00290 0.00478 -0.02442 55 1PZ -0.04567 -0.00093 0.00237 -0.00003 -0.00026 56 18 H 1S 0.20283 0.00610 0.00312 0.00353 -0.00216 57 19 H 1S -0.00168 0.55461 0.58216 0.55534 -0.07733 36 37 38 39 40 36 12 H 1S 0.85267 37 13 H 1S -0.00719 0.82702 38 14 H 1S 0.01875 -0.00255 0.84057 39 15 O 1S -0.00804 0.00807 0.00095 1.89450 40 1PX -0.00264 0.02280 0.00563 -0.01368 1.58803 41 1PY 0.01845 -0.01010 0.00254 -0.09802 0.25151 42 1PZ -0.02275 0.03638 0.00331 -0.17813 -0.15490 43 16 S 1S 0.00521 0.01398 -0.00002 0.00591 -0.15561 44 1PX 0.02787 0.00053 0.00075 0.11261 0.09104 45 1PY -0.06344 -0.00195 0.00257 -0.25158 0.38609 46 1PZ 0.00367 0.00493 -0.00034 -0.03932 0.02404 47 1D 0 -0.00846 0.00304 -0.00013 -0.02807 0.01366 48 1D+1 -0.00752 0.00380 -0.00084 -0.02271 -0.04741 49 1D-1 0.01619 -0.00520 -0.00034 0.05152 -0.05090 50 1D+2 0.00477 -0.00216 0.00043 0.00182 0.19662 51 1D-2 -0.01861 -0.00118 -0.00033 -0.05557 0.05538 52 17 O 1S 0.00420 -0.00188 0.00026 0.02333 0.04940 53 1PX -0.00137 -0.00819 0.00068 0.01801 0.15417 54 1PY 0.02773 -0.00332 -0.00180 0.11546 -0.12337 55 1PZ -0.00274 -0.00076 -0.00064 -0.00239 -0.03846 56 18 H 1S 0.00912 -0.00001 0.00702 -0.00031 0.00133 57 19 H 1S 0.00090 0.00690 0.00478 -0.00207 -0.01209 41 42 43 44 45 41 1PY 1.57832 42 1PZ -0.01178 1.50414 43 16 S 1S 0.11255 0.03320 1.84085 44 1PX 0.37084 0.07763 0.07255 0.73905 45 1PY -0.45594 -0.31545 0.19919 0.02814 0.82996 46 1PZ -0.09497 0.24857 -0.24253 0.01372 -0.10131 47 1D 0 -0.12490 -0.09860 0.06690 0.06341 0.09556 48 1D+1 -0.11881 0.05733 -0.00013 0.07269 0.04430 49 1D-1 0.09826 -0.03427 -0.04745 0.02534 -0.01933 50 1D+2 0.09420 -0.05745 -0.08459 -0.12002 -0.01101 51 1D-2 -0.24043 -0.12743 0.05066 -0.03129 0.02334 52 17 O 1S 0.06650 -0.01129 0.07750 -0.35167 -0.05351 53 1PX 0.03936 -0.09752 0.24527 -0.59675 -0.24968 54 1PY 0.15964 0.14745 -0.04506 -0.14482 0.51247 55 1PZ -0.03160 -0.07138 0.02737 0.29492 0.08151 56 18 H 1S 0.00120 -0.00194 0.00110 0.00140 0.00004 57 19 H 1S -0.00539 -0.00822 -0.00022 -0.00373 -0.00551 46 47 48 49 50 46 1PZ 0.99957 47 1D 0 -0.02767 0.05113 48 1D+1 -0.00022 -0.00135 0.09402 49 1D-1 0.05233 -0.02055 0.00819 0.02877 50 1D+2 0.10619 -0.04510 -0.00554 0.01855 0.09911 51 1D-2 0.01167 0.03912 0.03490 -0.03117 -0.00668 52 17 O 1S 0.10988 -0.04081 -0.03683 0.00489 0.07449 53 1PX 0.42326 -0.07894 -0.18451 -0.01010 0.20295 54 1PY 0.05678 -0.08958 -0.07026 0.10376 0.06776 55 1PZ 0.31886 0.17441 -0.26142 -0.06455 -0.19859 56 18 H 1S 0.00368 0.00113 0.00048 0.00036 -0.00032 57 19 H 1S -0.00256 0.00128 0.00068 0.00099 -0.00246 51 52 53 54 55 51 1D-2 0.11995 52 17 O 1S 0.00307 1.87287 53 1PX 0.02698 -0.26651 1.35645 54 1PY -0.35725 -0.02411 0.01631 1.68253 55 1PZ -0.03283 0.06387 0.03940 -0.00597 1.75316 56 18 H 1S -0.00069 -0.00024 -0.00231 -0.00030 -0.00198 57 19 H 1S 0.00013 -0.00083 -0.00153 0.00347 0.00224 56 57 56 18 H 1S 0.83758 57 19 H 1S -0.00220 0.83865 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11128 2 1PX 0.00000 0.96407 3 1PY 0.00000 0.00000 0.95658 4 1PZ 0.00000 0.00000 0.00000 1.01955 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13200 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07642 7 1PY 0.00000 1.11711 8 1PZ 0.00000 0.00000 1.12096 9 3 C 1S 0.00000 0.00000 0.00000 1.08612 10 1PX 0.00000 0.00000 0.00000 0.00000 0.91887 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94580 12 1PZ 0.00000 0.94528 13 4 C 1S 0.00000 0.00000 1.10930 14 1PX 0.00000 0.00000 0.00000 0.96992 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97104 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98116 17 5 C 1S 0.00000 1.11952 18 1PX 0.00000 0.00000 0.85170 19 1PY 0.00000 0.00000 0.00000 1.01746 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.86071 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12288 22 1PX 0.00000 1.07474 23 1PY 0.00000 0.00000 1.05935 24 1PZ 0.00000 0.00000 0.00000 1.02987 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83499 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84558 27 9 H 1S 0.00000 0.81596 28 10 C 1S 0.00000 0.00000 1.12088 29 1PX 0.00000 0.00000 0.00000 1.11358 30 1PY 0.00000 0.00000 0.00000 0.00000 1.07467 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.07786 32 11 C 1S 0.00000 1.12105 33 1PX 0.00000 0.00000 1.04406 34 1PY 0.00000 0.00000 0.00000 1.14380 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01700 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85267 37 13 H 1S 0.00000 0.82702 38 14 H 1S 0.00000 0.00000 0.84057 39 15 O 1S 0.00000 0.00000 0.00000 1.89450 40 1PX 0.00000 0.00000 0.00000 0.00000 1.58803 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.57832 42 1PZ 0.00000 1.50414 43 16 S 1S 0.00000 0.00000 1.84085 44 1PX 0.00000 0.00000 0.00000 0.73905 45 1PY 0.00000 0.00000 0.00000 0.00000 0.82996 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 0.99957 47 1D 0 0.00000 0.05113 48 1D+1 0.00000 0.00000 0.09402 49 1D-1 0.00000 0.00000 0.00000 0.02877 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.09911 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11995 52 17 O 1S 0.00000 1.87287 53 1PX 0.00000 0.00000 1.35645 54 1PY 0.00000 0.00000 0.00000 1.68253 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.75316 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83758 57 19 H 1S 0.00000 0.83865 Gross orbital populations: 1 1 1 C 1S 1.11128 2 1PX 0.96407 3 1PY 0.95658 4 1PZ 1.01955 5 2 C 1S 1.13200 6 1PX 1.07642 7 1PY 1.11711 8 1PZ 1.12096 9 3 C 1S 1.08612 10 1PX 0.91887 11 1PY 0.94580 12 1PZ 0.94528 13 4 C 1S 1.10930 14 1PX 0.96992 15 1PY 0.97104 16 1PZ 0.98116 17 5 C 1S 1.11952 18 1PX 0.85170 19 1PY 1.01746 20 1PZ 0.86071 21 6 C 1S 1.12288 22 1PX 1.07474 23 1PY 1.05935 24 1PZ 1.02987 25 7 H 1S 0.83499 26 8 H 1S 0.84558 27 9 H 1S 0.81596 28 10 C 1S 1.12088 29 1PX 1.11358 30 1PY 1.07467 31 1PZ 1.07786 32 11 C 1S 1.12105 33 1PX 1.04406 34 1PY 1.14380 35 1PZ 1.01700 36 12 H 1S 0.85267 37 13 H 1S 0.82702 38 14 H 1S 0.84057 39 15 O 1S 1.89450 40 1PX 1.58803 41 1PY 1.57832 42 1PZ 1.50414 43 16 S 1S 1.84085 44 1PX 0.73905 45 1PY 0.82996 46 1PZ 0.99957 47 1D 0 0.05113 48 1D+1 0.09402 49 1D-1 0.02877 50 1D+2 0.09911 51 1D-2 0.11995 52 17 O 1S 1.87287 53 1PX 1.35645 54 1PY 1.68253 55 1PZ 1.75316 56 18 H 1S 0.83758 57 19 H 1S 0.83865 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.051473 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.446492 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.896065 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.031424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.849392 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.286836 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 0.834991 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845579 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.815963 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.386984 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.325902 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.852668 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.827023 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.840568 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.564993 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.802408 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.665010 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.837577 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.838651 Mulliken charges: 1 1 C -0.051473 2 C -0.446492 3 C 0.103935 4 C -0.031424 5 C 0.150608 6 C -0.286836 7 H 0.165009 8 H 0.154421 9 H 0.184037 10 C -0.386984 11 C -0.325902 12 H 0.147332 13 H 0.172977 14 H 0.159432 15 O -0.564993 16 S 1.197592 17 O -0.665010 18 H 0.162423 19 H 0.161349 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.102947 2 C -0.262455 3 C 0.103935 4 C -0.031424 5 C 0.297940 6 C -0.113858 10 C -0.059552 11 C -0.005122 15 O -0.564993 16 S 1.197592 17 O -0.665010 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6819 Y= 0.7479 Z= 1.1975 Tot= 3.9433 N-N= 3.509255205969D+02 E-N=-6.297776491558D+02 KE=-3.451453741853D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.180712 -0.985966 2 O -1.114067 -1.012546 3 O -1.035295 -0.917899 4 O -1.014414 -0.981933 5 O -0.998137 -0.981375 6 O -0.902105 -0.888401 7 O -0.870617 -0.853251 8 O -0.790751 -0.723809 9 O -0.786448 -0.744393 10 O -0.712841 -0.708014 11 O -0.648037 -0.617298 12 O -0.632603 -0.557911 13 O -0.614232 -0.603150 14 O -0.604261 -0.544611 15 O -0.560455 -0.513876 16 O -0.546690 -0.430382 17 O -0.529318 -0.503009 18 O -0.525464 -0.503611 19 O -0.513783 -0.476363 20 O -0.489064 -0.419022 21 O -0.476013 -0.378191 22 O -0.470466 -0.428949 23 O -0.457262 -0.429955 24 O -0.439543 -0.406110 25 O -0.415822 -0.347830 26 O -0.408233 -0.291246 27 O -0.389440 -0.375208 28 O -0.365543 -0.361152 29 O -0.310370 -0.271807 30 V -0.013382 -0.280072 31 V -0.001843 -0.186938 32 V 0.017561 -0.208174 33 V 0.029538 -0.196216 34 V 0.054896 -0.239872 35 V 0.064510 -0.108236 36 V 0.097942 -0.149807 37 V 0.111633 -0.214236 38 V 0.124395 -0.223561 39 V 0.129225 -0.227093 40 V 0.133773 -0.208072 41 V 0.145062 -0.234205 42 V 0.180147 -0.244652 43 V 0.187073 -0.241426 44 V 0.194979 -0.176368 45 V 0.197230 -0.202173 46 V 0.202048 -0.233480 47 V 0.205763 -0.235924 48 V 0.206390 -0.236324 49 V 0.212517 -0.243482 50 V 0.214726 -0.236039 51 V 0.216060 -0.257494 52 V 0.226973 -0.251231 53 V 0.234616 -0.103350 54 V 0.242797 -0.109351 55 V 0.256817 -0.122288 56 V 0.260905 -0.115008 57 V 0.294880 -0.035238 Total kinetic energy from orbitals=-3.451453741853D+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 0.002267945 0.002674458 0.004081405 2 6 -0.001461353 -0.003106156 0.011741203 3 6 0.000061314 0.000375019 0.000124780 4 6 -0.003671867 -0.003009990 -0.000301080 5 6 -0.011061392 0.015218302 -0.016192609 6 6 -0.002364539 0.000038191 -0.015104492 7 1 -0.000124154 0.000069115 -0.000152631 8 1 -0.000215700 -0.000578484 0.000734480 9 1 0.001059943 0.000754527 0.000759596 10 6 0.000607762 0.000127873 -0.000136267 11 6 0.000294973 -0.000571302 -0.000097448 12 1 -0.006976172 0.005707505 -0.003006733 13 1 -0.000187222 -0.000209277 -0.000550002 14 1 0.000056167 0.000102159 -0.000076858 15 8 0.037332400 -0.039637166 0.033260257 16 16 -0.000229685 0.027318662 -0.028130798 17 8 -0.015316141 -0.005267767 0.013123299 18 1 -0.000010229 -0.000028543 -0.000082785 19 1 -0.000062051 0.000022872 0.000006683 ------------------------------------------------------------------- Cartesian Forces: Max 0.039637166 RMS 0.011230715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042386321 RMS 0.005951157 Search for a local minimum. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00872 0.01206 0.01275 0.01343 0.01786 Eigenvalues --- 0.01908 0.02038 0.02937 0.02937 0.02974 Eigenvalues --- 0.02974 0.04820 0.05035 0.05083 0.06596 Eigenvalues --- 0.07816 0.07997 0.10651 0.11586 0.13039 Eigenvalues --- 0.15076 0.15981 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18126 0.20869 0.22401 Eigenvalues --- 0.25000 0.25000 0.25499 0.28092 0.29037 Eigenvalues --- 0.30217 0.31617 0.32615 0.32804 0.33168 Eigenvalues --- 0.35538 0.35798 0.35818 0.35903 0.36000 Eigenvalues --- 0.36015 0.43743 0.52211 0.58137 0.58792 Eigenvalues --- 1.03846 RFO step: Lambda=-1.55767485D-02 EMin= 8.72102890D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02734555 RMS(Int)= 0.00187211 Iteration 2 RMS(Cart)= 0.00161982 RMS(Int)= 0.00098459 Iteration 3 RMS(Cart)= 0.00000507 RMS(Int)= 0.00098458 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098458 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81571 -0.00139 0.00000 0.00132 0.00110 2.81681 R2 2.53816 0.00331 0.00000 0.00423 0.00325 2.54141 R3 2.04811 0.00068 0.00000 0.00184 0.00184 2.04995 R4 2.84107 0.00190 0.00000 0.00261 0.00249 2.84356 R5 2.08758 0.00063 0.00000 0.00180 0.00180 2.08939 R6 3.51251 0.00955 0.00000 0.04900 0.04996 3.56248 R7 2.80687 0.00153 0.00000 0.00104 0.00099 2.80786 R8 2.52446 0.00039 0.00000 0.00066 0.00066 2.52511 R9 2.89158 -0.00488 0.00000 -0.01547 -0.01542 2.87616 R10 2.51910 0.00041 0.00000 0.00067 0.00067 2.51977 R11 2.84911 -0.00833 0.00000 -0.03304 -0.03367 2.81544 R12 2.09397 -0.00573 0.00000 -0.01668 -0.01668 2.07728 R13 2.96358 -0.04239 0.00000 -0.15707 -0.15743 2.80615 R14 2.04082 -0.00004 0.00000 -0.00012 -0.00012 2.04070 R15 2.04233 -0.00006 0.00000 -0.00015 -0.00015 2.04218 R16 2.04059 -0.00005 0.00000 -0.00014 -0.00014 2.04045 R17 2.04367 -0.00005 0.00000 -0.00013 -0.00013 2.04354 R18 2.04399 -0.00003 0.00000 -0.00008 -0.00008 2.04391 R19 3.05665 0.02037 0.00000 0.04558 0.04649 3.10313 R20 2.70837 0.01887 0.00000 0.01790 0.01790 2.72627 A1 2.03177 -0.00336 0.00000 -0.00706 -0.00738 2.02439 A2 2.06529 0.00234 0.00000 0.00713 0.00715 2.07244 A3 2.18577 0.00100 0.00000 -0.00067 -0.00065 2.18512 A4 1.94540 -0.00074 0.00000 -0.00191 -0.00156 1.94384 A5 1.98331 0.00127 0.00000 0.00294 0.00237 1.98568 A6 1.79060 -0.00053 0.00000 0.00663 0.00659 1.79719 A7 1.98816 -0.00032 0.00000 -0.00582 -0.00562 1.98254 A8 1.82484 -0.00131 0.00000 -0.01331 -0.01359 1.81124 A9 1.91347 0.00147 0.00000 0.01204 0.01225 1.92572 A10 1.96966 0.00070 0.00000 -0.00077 -0.00139 1.96827 A11 2.13391 0.00018 0.00000 0.00238 0.00267 2.13658 A12 2.17961 -0.00088 0.00000 -0.00160 -0.00131 2.17829 A13 1.95482 -0.00008 0.00000 0.00041 -0.00010 1.95472 A14 2.19248 0.00035 0.00000 0.00099 0.00124 2.19373 A15 2.13588 -0.00028 0.00000 -0.00140 -0.00114 2.13474 A16 1.89578 0.00093 0.00000 0.02374 0.02427 1.92005 A17 1.99734 0.00174 0.00000 0.02567 0.02520 2.02254 A18 1.75152 0.00389 0.00000 0.02516 0.02457 1.77609 A19 2.00570 0.00084 0.00000 0.01173 0.00926 2.01497 A20 1.93887 -0.00257 0.00000 -0.03325 -0.03399 1.90488 A21 1.85764 -0.00481 0.00000 -0.05645 -0.05598 1.80166 A22 2.00922 0.00446 0.00000 0.00832 0.00769 2.01691 A23 2.19461 -0.00175 0.00000 -0.00124 -0.00103 2.19359 A24 2.07889 -0.00267 0.00000 -0.00651 -0.00628 2.07261 A25 2.15451 0.00004 0.00000 0.00024 0.00024 2.15475 A26 2.15859 -0.00002 0.00000 -0.00011 -0.00012 2.15848 A27 1.97005 -0.00002 0.00000 -0.00010 -0.00010 1.96996 A28 2.15401 0.00018 0.00000 0.00101 0.00101 2.15502 A29 2.15708 -0.00015 0.00000 -0.00084 -0.00084 2.15625 A30 1.97210 -0.00003 0.00000 -0.00017 -0.00017 1.97192 A31 2.00974 0.01305 0.00000 0.06107 0.06051 2.07025 A32 1.73003 -0.01285 0.00000 -0.04739 -0.04852 1.68151 A33 1.95093 -0.00876 0.00000 -0.08240 -0.08540 1.86553 A34 2.02355 0.00360 0.00000 -0.02403 -0.02976 1.99380 D1 -0.86735 0.00063 0.00000 -0.01771 -0.01812 -0.88547 D2 3.14074 0.00062 0.00000 -0.01039 -0.01091 3.12983 D3 1.07658 -0.00143 0.00000 -0.03032 -0.03094 1.04564 D4 2.30125 0.00114 0.00000 0.00520 0.00530 2.30655 D5 0.02616 0.00113 0.00000 0.01252 0.01251 0.03867 D6 -2.03800 -0.00093 0.00000 -0.00741 -0.00752 -2.04552 D7 -0.01277 0.00178 0.00000 0.03764 0.03788 0.02511 D8 -3.12104 0.00053 0.00000 0.01759 0.01821 -3.10282 D9 3.09971 0.00125 0.00000 0.01308 0.01288 3.11259 D10 -0.00855 0.00000 0.00000 -0.00698 -0.00680 -0.01535 D11 0.78714 -0.00059 0.00000 0.00384 0.00409 0.79124 D12 -2.35483 -0.00079 0.00000 -0.00480 -0.00469 -2.35951 D13 3.05972 0.00024 0.00000 0.00106 0.00105 3.06077 D14 -0.08225 0.00004 0.00000 -0.00758 -0.00773 -0.08998 D15 -1.13497 0.00101 0.00000 0.00384 0.00409 -1.13088 D16 2.00624 0.00081 0.00000 -0.00481 -0.00469 2.00155 D17 -1.13834 0.00597 0.00000 0.06056 0.05751 -1.08083 D18 1.00441 -0.00119 0.00000 -0.03182 -0.03037 0.97403 D19 0.89404 0.00445 0.00000 0.05608 0.05326 0.94729 D20 3.03679 -0.00272 0.00000 -0.03630 -0.03463 3.00216 D21 3.03204 0.00409 0.00000 0.04776 0.04504 3.07707 D22 -1.10840 -0.00307 0.00000 -0.04462 -0.04285 -1.15125 D23 0.09666 0.00000 0.00000 -0.01351 -0.01357 0.08310 D24 -3.04453 0.00007 0.00000 -0.01163 -0.01187 -3.05639 D25 -3.04454 0.00020 0.00000 -0.00460 -0.00454 -3.04908 D26 0.09746 0.00028 0.00000 -0.00272 -0.00284 0.09461 D27 3.14040 0.00028 0.00000 0.00863 0.00870 -3.13409 D28 0.00700 0.00005 0.00000 0.00350 0.00357 0.01057 D29 -0.00162 0.00006 0.00000 -0.00109 -0.00116 -0.00278 D30 -3.13502 -0.00017 0.00000 -0.00621 -0.00628 -3.14130 D31 -0.93127 0.00158 0.00000 0.02185 0.02172 -0.90955 D32 3.08471 -0.00181 0.00000 -0.03600 -0.03649 3.04822 D33 1.10355 0.00088 0.00000 0.00528 0.00474 1.10828 D34 2.20994 0.00151 0.00000 0.02004 0.02009 2.23003 D35 -0.05727 -0.00188 0.00000 -0.03781 -0.03812 -0.09539 D36 -2.03843 0.00081 0.00000 0.00346 0.00310 -2.03533 D37 -3.13694 0.00003 0.00000 0.00053 0.00063 -3.13631 D38 0.00372 -0.00005 0.00000 -0.00136 -0.00126 0.00246 D39 0.00510 0.00011 0.00000 0.00260 0.00249 0.00759 D40 -3.13744 0.00002 0.00000 0.00071 0.00061 -3.13683 D41 0.91233 -0.00123 0.00000 -0.03531 -0.03538 0.87695 D42 -2.26023 -0.00006 0.00000 -0.01660 -0.01707 -2.27729 D43 -3.10826 0.00268 0.00000 0.03059 0.03131 -3.07696 D44 0.00237 0.00384 0.00000 0.04930 0.04962 0.05198 D45 -0.99819 -0.00504 0.00000 -0.06113 -0.05970 -1.05789 D46 2.11244 -0.00387 0.00000 -0.04241 -0.04139 2.07105 D47 -1.27293 0.00287 0.00000 0.05227 0.05274 -1.22020 D48 0.72949 0.00493 0.00000 0.07946 0.07924 0.80873 D49 2.92462 0.00104 0.00000 0.03396 0.03587 2.96050 D50 0.26345 -0.00555 0.00000 -0.07327 -0.07282 0.19063 D51 -1.82636 0.01172 0.00000 0.06800 0.06658 -1.75978 Item Value Threshold Converged? Maximum Force 0.042386 0.000450 NO RMS Force 0.005951 0.000300 NO Maximum Displacement 0.132320 0.001800 NO RMS Displacement 0.028022 0.001200 NO Predicted change in Energy=-8.416875D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.470488 -0.332450 1.706534 2 6 0 -0.284029 0.872779 0.849495 3 6 0 1.118642 0.950621 0.310312 4 6 0 1.604740 -0.350251 -0.218083 5 6 0 0.520435 -1.417949 -0.190070 6 6 0 -0.077062 -1.502180 1.172136 7 1 0 2.829253 2.162136 -0.079161 8 1 0 -0.946637 -0.215805 2.674230 9 1 0 -0.630142 1.811782 1.319553 10 6 0 1.823857 2.085606 0.309663 11 6 0 2.835107 -0.595607 -0.669704 12 1 0 0.782972 -2.380709 -0.651071 13 1 0 -0.170831 -2.471312 1.639207 14 1 0 3.149556 -1.557216 -1.051605 15 8 0 -0.483442 -0.854584 -1.128112 16 16 0 -1.327688 0.477221 -0.669788 17 8 0 -2.663118 0.199217 -0.200042 18 1 0 1.452161 3.021584 0.699106 19 1 0 3.621614 0.146430 -0.694704 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490590 0.000000 3 C 2.474074 1.504747 0.000000 4 C 2.830378 2.490577 1.485854 0.000000 5 C 2.399447 2.641078 2.493664 1.522000 0.000000 6 C 1.344854 2.405693 2.861587 2.467409 1.489867 7 H 4.505548 3.495336 2.132052 2.798360 4.261449 8 H 1.084785 2.225695 3.348736 3.859154 3.435355 9 H 2.184713 1.105656 2.195088 3.468921 3.746192 10 C 3.614176 2.491095 1.336233 2.501985 3.771411 11 C 4.079549 3.767377 2.509483 1.333403 2.502799 12 H 3.365238 3.738365 3.483489 2.232833 1.099252 13 H 2.160800 3.437935 3.890800 3.331828 2.221188 14 H 4.712971 4.616120 3.502667 2.130253 2.770183 15 O 2.882362 2.633340 2.809716 2.333027 1.484949 16 S 2.652784 1.885182 2.677543 3.080241 2.690234 17 O 2.953866 2.686127 3.889316 4.303121 3.570760 18 H 3.995126 2.766647 2.133373 3.497683 4.622575 19 H 4.768707 4.262180 2.814542 2.131112 3.509879 6 7 8 9 10 6 C 0.000000 7 H 4.841448 0.000000 8 H 2.160372 5.243387 0.000000 9 H 3.363030 3.747875 2.458947 0.000000 10 C 4.150850 1.080677 4.308516 2.667766 0.000000 11 C 3.563001 2.820269 5.062384 4.664828 3.028314 12 H 2.198989 5.015156 4.328508 4.843267 4.685555 13 H 1.079891 5.781188 2.600088 4.319494 5.148977 14 H 3.919070 3.857696 5.697370 5.590944 4.108611 15 O 2.423977 4.601614 3.883349 3.622443 4.004441 16 S 2.979056 4.524151 3.436268 2.495015 3.671303 17 O 3.386045 5.833850 3.373424 3.007079 4.893997 18 H 4.798616 1.800204 4.487319 2.486878 1.079759 19 H 4.459059 2.251621 5.687692 4.990797 2.828618 11 12 13 14 15 11 C 0.000000 12 H 2.719963 0.000000 13 H 4.229066 2.482604 0.000000 14 H 1.081397 2.537575 4.370470 0.000000 15 O 3.360056 2.039714 3.220185 3.701111 0.000000 16 S 4.298816 3.552886 3.919645 4.932589 1.642108 17 O 5.575195 4.328392 4.089750 6.131671 2.592835 18 H 4.107341 5.608526 5.804291 5.187635 4.702124 19 H 1.081590 3.800819 5.165496 1.803505 4.247512 16 17 18 19 16 S 0.000000 17 O 1.442677 0.000000 18 H 4.009391 5.070477 0.000000 19 H 4.960407 6.304389 3.862090 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.570899 -0.091890 1.704877 2 6 0 -0.331599 0.976567 0.693446 3 6 0 1.078984 0.931576 0.171434 4 6 0 1.524035 -0.445507 -0.165216 5 6 0 0.401858 -1.461659 -0.008256 6 6 0 -0.213679 -1.336839 1.342758 7 1 0 2.836281 2.018942 -0.353149 8 1 0 -1.053492 0.173229 2.639529 9 1 0 -0.649092 1.982646 1.024322 10 6 0 1.824444 2.030991 0.026195 11 6 0 2.749842 -0.792486 -0.558873 12 1 0 0.634879 -2.487164 -0.328247 13 1 0 -0.347460 -2.228533 1.937022 14 1 0 3.033882 -1.807706 -0.799844 15 8 0 -0.570455 -0.999270 -1.030936 16 16 0 -1.371496 0.410941 -0.773725 17 8 0 -2.721281 0.245938 -0.291883 18 1 0 1.482191 3.023826 0.277234 19 1 0 3.562709 -0.088155 -0.672904 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6860976 0.9805394 0.8699245 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.9691960610 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999968 0.004104 0.005236 0.004471 Ang= 0.92 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.320443739793E-01 A.U. after 15 cycles NFock= 14 Conv=0.75D-08 -V/T= 0.9991 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 -0.000395348 0.000191776 0.001407811 2 6 -0.000812932 0.001543147 0.003269791 3 6 0.000162256 0.000737892 -0.000103304 4 6 0.005358876 0.000242914 0.002686457 5 6 -0.007261913 0.008025868 -0.013944558 6 6 -0.001067528 -0.000630291 0.005907404 7 1 -0.000048845 -0.000020724 0.000025886 8 1 0.000133816 -0.000189905 -0.000289722 9 1 0.000357099 -0.000733616 -0.000079299 10 6 -0.000012055 -0.000174960 -0.000411215 11 6 0.000388464 0.000325117 -0.000079378 12 1 0.001072043 -0.002010532 -0.001959873 13 1 -0.000755154 -0.000423894 0.000940218 14 1 -0.000048588 0.000029758 0.000141347 15 8 0.010124128 -0.019363534 0.002318134 16 16 0.004203819 0.014851275 -0.004961766 17 8 -0.011428791 -0.002334951 0.005142727 18 1 0.000068621 -0.000096598 0.000158399 19 1 -0.000037968 0.000031259 -0.000169059 ------------------------------------------------------------------- Cartesian Forces: Max 0.019363534 RMS 0.004813616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014048363 RMS 0.002367209 Search for a local minimum. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.48D-03 DEPred=-8.42D-03 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-01 DXNew= 5.0454D-01 9.6232D-01 Trust test= 1.13D+00 RLast= 3.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00871 0.01204 0.01287 0.01341 0.01794 Eigenvalues --- 0.01924 0.02055 0.02937 0.02937 0.02974 Eigenvalues --- 0.02975 0.04802 0.05098 0.05285 0.06813 Eigenvalues --- 0.07892 0.08234 0.10911 0.11582 0.12846 Eigenvalues --- 0.13863 0.15963 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16018 0.17539 0.20587 0.22041 Eigenvalues --- 0.23209 0.24999 0.25014 0.28297 0.29757 Eigenvalues --- 0.30611 0.32075 0.32574 0.33147 0.33820 Eigenvalues --- 0.35547 0.35798 0.35818 0.35903 0.36015 Eigenvalues --- 0.36024 0.42436 0.51981 0.58140 0.58791 Eigenvalues --- 1.02042 RFO step: Lambda=-1.81151145D-03 EMin= 8.70822220D-03 Quartic linear search produced a step of 0.18077. Iteration 1 RMS(Cart)= 0.01209509 RMS(Int)= 0.00037940 Iteration 2 RMS(Cart)= 0.00032157 RMS(Int)= 0.00025781 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00025781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81681 0.00068 0.00020 0.00388 0.00408 2.82089 R2 2.54141 0.00068 0.00059 0.00136 0.00169 2.54309 R3 2.04995 -0.00034 0.00033 -0.00126 -0.00093 2.04902 R4 2.84356 0.00191 0.00045 0.00398 0.00436 2.84792 R5 2.08939 -0.00077 0.00033 -0.00286 -0.00254 2.08685 R6 3.56248 0.00266 0.00903 0.01270 0.02198 3.58446 R7 2.80786 0.00149 0.00018 0.00219 0.00242 2.81028 R8 2.52511 -0.00024 0.00012 -0.00054 -0.00042 2.52469 R9 2.87616 0.00396 -0.00279 0.01748 0.01479 2.89095 R10 2.51977 0.00024 0.00012 0.00044 0.00056 2.52033 R11 2.81544 0.00764 -0.00609 0.02978 0.02347 2.83891 R12 2.07728 0.00284 -0.00302 0.01148 0.00847 2.08575 R13 2.80615 -0.00849 -0.02846 -0.02585 -0.05444 2.75170 R14 2.04070 0.00085 -0.00002 0.00279 0.00277 2.04347 R15 2.04218 -0.00006 -0.00003 -0.00017 -0.00020 2.04198 R16 2.04045 -0.00005 -0.00002 -0.00015 -0.00018 2.04027 R17 2.04354 -0.00009 -0.00002 -0.00029 -0.00031 2.04323 R18 2.04391 0.00000 -0.00001 0.00000 -0.00002 2.04389 R19 3.10313 0.01405 0.00840 0.03297 0.04156 3.14469 R20 2.72627 0.01270 0.00324 0.01326 0.01649 2.74276 A1 2.02439 0.00029 -0.00133 0.00101 -0.00038 2.02402 A2 2.07244 0.00003 0.00129 0.00049 0.00178 2.07422 A3 2.18512 -0.00030 -0.00012 -0.00096 -0.00110 2.18402 A4 1.94384 -0.00051 -0.00028 0.00083 0.00061 1.94446 A5 1.98568 -0.00008 0.00043 -0.00225 -0.00204 1.98365 A6 1.79719 0.00017 0.00119 0.00343 0.00476 1.80195 A7 1.98254 -0.00001 -0.00102 -0.00076 -0.00164 1.98090 A8 1.81124 0.00050 -0.00246 -0.00086 -0.00363 1.80762 A9 1.92572 0.00001 0.00221 0.00018 0.00252 1.92824 A10 1.96827 0.00147 -0.00025 0.00219 0.00168 1.96995 A11 2.13658 -0.00043 0.00048 0.00016 0.00076 2.13734 A12 2.17829 -0.00104 -0.00024 -0.00231 -0.00242 2.17587 A13 1.95472 -0.00072 -0.00002 -0.00410 -0.00426 1.95046 A14 2.19373 -0.00009 0.00022 -0.00016 0.00011 2.19384 A15 2.13474 0.00082 -0.00021 0.00428 0.00413 2.13886 A16 1.92005 -0.00246 0.00439 -0.01877 -0.01429 1.90576 A17 2.02254 0.00024 0.00456 -0.01243 -0.00808 2.01446 A18 1.77609 0.00322 0.00444 0.03499 0.03936 1.81545 A19 2.01497 0.00102 0.00167 0.00026 0.00132 2.01628 A20 1.90488 0.00014 -0.00614 0.00221 -0.00422 1.90066 A21 1.80166 -0.00174 -0.01012 0.00168 -0.00818 1.79348 A22 2.01691 0.00032 0.00139 -0.00424 -0.00314 2.01377 A23 2.19359 -0.00106 -0.00019 -0.00488 -0.00500 2.18859 A24 2.07261 0.00074 -0.00113 0.00887 0.00780 2.08041 A25 2.15475 -0.00001 0.00004 -0.00007 -0.00003 2.15471 A26 2.15848 -0.00002 -0.00002 -0.00014 -0.00016 2.15832 A27 1.96996 0.00002 -0.00002 0.00019 0.00016 1.97012 A28 2.15502 -0.00009 0.00018 -0.00078 -0.00060 2.15441 A29 2.15625 0.00007 -0.00015 0.00058 0.00043 2.15668 A30 1.97192 0.00002 -0.00003 0.00020 0.00017 1.97209 A31 2.07025 -0.00047 0.01094 -0.00699 0.00314 2.07339 A32 1.68151 -0.00132 -0.00877 0.00325 -0.00620 1.67531 A33 1.86553 -0.00186 -0.01544 -0.00887 -0.02492 1.84061 A34 1.99380 0.00055 -0.00538 0.00123 -0.00519 1.98860 D1 -0.88547 -0.00014 -0.00328 0.00792 0.00458 -0.88089 D2 3.12983 0.00039 -0.00197 0.01023 0.00810 3.13794 D3 1.04564 0.00032 -0.00559 0.00899 0.00308 1.04872 D4 2.30655 -0.00043 0.00096 -0.00309 -0.00209 2.30446 D5 0.03867 0.00011 0.00226 -0.00078 0.00143 0.04010 D6 -2.04552 0.00003 -0.00136 -0.00202 -0.00359 -2.04911 D7 0.02511 -0.00051 0.00685 -0.02427 -0.01747 0.00764 D8 -3.10282 -0.00043 0.00329 -0.00276 0.00057 -3.10225 D9 3.11259 -0.00019 0.00233 -0.01240 -0.01023 3.10236 D10 -0.01535 -0.00011 -0.00123 0.00911 0.00781 -0.00753 D11 0.79124 0.00046 0.00074 -0.00094 -0.00009 0.79114 D12 -2.35951 0.00069 -0.00085 0.00287 0.00206 -2.35745 D13 3.06077 -0.00012 0.00019 -0.00402 -0.00382 3.05694 D14 -0.08998 0.00011 -0.00140 -0.00021 -0.00167 -0.09165 D15 -1.13088 0.00022 0.00074 -0.00477 -0.00397 -1.13485 D16 2.00155 0.00044 -0.00085 -0.00096 -0.00181 1.99974 D17 -1.08083 0.00042 0.01040 0.02044 0.03007 -1.05076 D18 0.97403 -0.00004 -0.00549 0.02055 0.01535 0.98938 D19 0.94729 0.00012 0.00963 0.02235 0.03121 0.97850 D20 3.00216 -0.00034 -0.00626 0.02246 0.01649 3.01865 D21 3.07707 0.00042 0.00814 0.02102 0.02843 3.10550 D22 -1.15125 -0.00005 -0.00775 0.02114 0.01371 -1.13754 D23 0.08310 0.00125 -0.00245 0.01431 0.01173 0.09483 D24 -3.05639 0.00083 -0.00215 0.00396 0.00166 -3.05474 D25 -3.04908 0.00101 -0.00082 0.01038 0.00950 -3.03958 D26 0.09461 0.00059 -0.00051 0.00003 -0.00057 0.09404 D27 -3.13409 -0.00014 0.00157 -0.00355 -0.00193 -3.13602 D28 0.01057 0.00003 0.00065 0.00434 0.00503 0.01561 D29 -0.00278 0.00013 -0.00021 0.00076 0.00051 -0.00227 D30 -3.14130 0.00030 -0.00114 0.00865 0.00747 -3.13383 D31 -0.90955 -0.00048 0.00393 -0.02198 -0.01798 -0.92753 D32 3.04822 0.00028 -0.00660 0.00846 0.00163 3.04985 D33 1.10828 0.00030 0.00086 -0.00945 -0.00897 1.09932 D34 2.23003 -0.00008 0.00363 -0.01204 -0.00828 2.22175 D35 -0.09539 0.00068 -0.00689 0.01840 0.01133 -0.08406 D36 -2.03533 0.00070 0.00056 0.00049 0.00074 -2.03459 D37 -3.13631 0.00013 0.00011 0.00179 0.00195 -3.13436 D38 0.00246 0.00008 -0.00023 0.00019 0.00001 0.00247 D39 0.00759 -0.00032 0.00045 -0.00956 -0.00915 -0.00156 D40 -3.13683 -0.00038 0.00011 -0.01115 -0.01109 3.13527 D41 0.87695 0.00095 -0.00640 0.02913 0.02274 0.89969 D42 -2.27729 0.00086 -0.00309 0.00910 0.00580 -2.27150 D43 -3.07696 -0.00019 0.00566 -0.00757 -0.00169 -3.07864 D44 0.05198 -0.00029 0.00897 -0.02760 -0.01863 0.03335 D45 -1.05789 -0.00167 -0.01079 -0.00374 -0.01413 -1.07202 D46 2.07105 -0.00176 -0.00748 -0.02378 -0.03108 2.03997 D47 -1.22020 0.00215 0.00953 0.04157 0.05119 -1.16901 D48 0.80873 0.00100 0.01432 0.03833 0.05268 0.86141 D49 2.96050 0.00127 0.00648 0.04072 0.04751 3.00801 D50 0.19063 -0.00180 -0.01316 -0.04253 -0.05574 0.13489 D51 -1.75978 0.00085 0.01204 -0.03454 -0.02284 -1.78262 Item Value Threshold Converged? Maximum Force 0.014048 0.000450 NO RMS Force 0.002367 0.000300 NO Maximum Displacement 0.078933 0.001800 NO RMS Displacement 0.012014 0.001200 NO Predicted change in Energy=-1.248131D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.473387 -0.333223 1.707074 2 6 0 -0.286357 0.872904 0.847670 3 6 0 1.118824 0.951847 0.308740 4 6 0 1.609377 -0.349096 -0.218966 5 6 0 0.513403 -1.416333 -0.204501 6 6 0 -0.073226 -1.503113 1.175789 7 1 0 2.830514 2.162374 -0.077348 8 1 0 -0.948529 -0.217403 2.674815 9 1 0 -0.630495 1.810439 1.318952 10 6 0 1.824342 2.086381 0.309275 11 6 0 2.841673 -0.592102 -0.667466 12 1 0 0.785150 -2.380811 -0.667276 13 1 0 -0.168882 -2.470991 1.648436 14 1 0 3.157834 -1.552686 -1.050068 15 8 0 -0.497283 -0.896354 -1.114707 16 16 0 -1.329957 0.479360 -0.686579 17 8 0 -2.669542 0.225978 -0.188695 18 1 0 1.454334 3.021020 0.703255 19 1 0 3.627105 0.151123 -0.690502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492748 0.000000 3 C 2.478282 1.507054 0.000000 4 C 2.836863 2.494956 1.487134 0.000000 5 C 2.408527 2.643348 2.497644 1.529825 0.000000 6 C 1.345748 2.408016 2.863492 2.471487 1.502287 7 H 4.508651 3.497611 2.131742 2.796196 4.265245 8 H 1.084295 2.228385 3.352522 3.864479 3.444582 9 H 2.184172 1.104314 2.194954 3.470707 3.747194 10 C 3.617719 2.493481 1.336010 2.501359 3.775120 11 C 4.085962 3.771797 2.510969 1.333701 2.512873 12 H 3.378472 3.745644 3.488632 2.237900 1.103732 13 H 2.160142 3.440445 3.894713 3.339437 2.238569 14 H 4.719608 4.620320 3.503800 2.130043 2.779675 15 O 2.877523 2.650601 2.837931 2.353691 1.456139 16 S 2.669003 1.896812 2.685225 3.089447 2.687755 17 O 2.954613 2.678084 3.889221 4.317496 3.581699 18 H 3.996837 2.768622 2.132999 3.497457 4.625956 19 H 4.774621 4.266396 2.816224 2.131617 3.519696 6 7 8 9 10 6 C 0.000000 7 H 4.841266 0.000000 8 H 2.160159 5.245847 0.000000 9 H 3.363134 3.748612 2.460011 0.000000 10 C 4.151636 1.080571 4.311846 2.668673 0.000000 11 C 3.567095 2.817003 5.067235 4.666263 3.027087 12 H 2.214509 5.017176 4.342298 4.849301 4.689283 13 H 1.081357 5.782974 2.596144 4.318829 5.151304 14 H 3.923856 3.854218 5.702628 5.592344 4.107168 15 O 2.407146 4.637474 3.876220 3.642412 4.039106 16 S 2.996329 4.529152 3.453974 2.506626 3.677478 17 O 3.404765 5.832036 3.370187 2.990188 4.889178 18 H 4.798386 1.800134 4.488673 2.488193 1.079665 19 H 4.462285 2.248477 5.691889 4.991833 2.827496 11 12 13 14 15 11 C 0.000000 12 H 2.725576 0.000000 13 H 4.237578 2.506159 0.000000 14 H 1.081233 2.542037 4.380896 0.000000 15 O 3.382487 2.012075 3.197232 3.714140 0.000000 16 S 4.307074 3.557334 3.937634 4.939798 1.664099 17 O 5.592134 4.354226 4.111202 6.153367 2.614543 18 H 4.105878 5.613015 5.804342 5.186024 4.739157 19 H 1.081582 3.806302 5.172585 1.803460 4.276417 16 17 18 19 16 S 0.000000 17 O 1.451406 0.000000 18 H 4.017954 5.061046 0.000000 19 H 4.967919 6.317054 3.860026 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.569349 -0.090228 1.708021 2 6 0 -0.333350 0.977560 0.691934 3 6 0 1.079119 0.935954 0.168091 4 6 0 1.531299 -0.440797 -0.166058 5 6 0 0.400188 -1.460322 -0.019360 6 6 0 -0.203090 -1.334915 1.350747 7 1 0 2.834156 2.025912 -0.357417 8 1 0 -1.050222 0.174561 2.643084 9 1 0 -0.650770 1.982134 1.022969 10 6 0 1.822108 2.036539 0.021105 11 6 0 2.759307 -0.782936 -0.558096 12 1 0 0.644274 -2.488082 -0.339291 13 1 0 -0.335858 -2.223802 1.952068 14 1 0 3.047092 -1.797055 -0.798530 15 8 0 -0.583204 -1.040787 -1.007929 16 16 0 -1.373780 0.406893 -0.787844 17 8 0 -2.726102 0.268049 -0.279389 18 1 0 1.479527 3.028273 0.275621 19 1 0 3.569329 -0.075451 -0.672763 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6763572 0.9768586 0.8652307 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.4794759097 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001956 -0.000745 -0.000564 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.334907023677E-01 A.U. after 15 cycles NFock= 14 Conv=0.26D-08 -V/T= 0.9990 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 0.001292548 -0.001161290 -0.001434803 2 6 -0.000248011 0.000128655 -0.001111994 3 6 -0.000671495 -0.000979310 0.000181208 4 6 0.001103410 -0.000326607 0.001050798 5 6 -0.001186528 0.004126596 -0.001980491 6 6 -0.000530669 0.000652403 0.002648071 7 1 -0.000020261 0.000024466 -0.000101641 8 1 0.000128628 0.000072650 -0.000339843 9 1 -0.000167671 -0.000492888 -0.000295841 10 6 -0.000074770 -0.000091014 0.000072306 11 6 -0.001128812 0.000166247 0.000325697 12 1 0.001492582 -0.001258565 0.000039778 13 1 0.000174318 0.000432483 -0.000296307 14 1 -0.000049715 -0.000045950 0.000122141 15 8 0.001200670 -0.008586302 -0.003452239 16 16 0.003152847 0.008531064 0.003689033 17 8 -0.004414054 -0.001195409 0.000764594 18 1 -0.000026403 0.000049847 -0.000029777 19 1 -0.000026616 -0.000047076 0.000149312 ------------------------------------------------------------------- Cartesian Forces: Max 0.008586302 RMS 0.002099933 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006961808 RMS 0.001035175 Search for a local minimum. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.45D-03 DEPred=-1.25D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-01 DXNew= 8.4853D-01 4.9868D-01 Trust test= 1.16D+00 RLast= 1.66D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00877 0.01187 0.01249 0.01335 0.01793 Eigenvalues --- 0.01876 0.02061 0.02936 0.02940 0.02973 Eigenvalues --- 0.02979 0.04606 0.05107 0.05447 0.06862 Eigenvalues --- 0.07861 0.08168 0.10651 0.11337 0.12767 Eigenvalues --- 0.14637 0.15971 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16037 0.17557 0.20768 0.22407 Eigenvalues --- 0.24602 0.25001 0.25069 0.28327 0.29960 Eigenvalues --- 0.30570 0.32300 0.33084 0.33264 0.33713 Eigenvalues --- 0.35556 0.35798 0.35818 0.35903 0.36015 Eigenvalues --- 0.36102 0.38212 0.52376 0.58138 0.58993 Eigenvalues --- 0.99425 RFO step: Lambda=-4.40420610D-04 EMin= 8.76772016D-03 Quartic linear search produced a step of 0.29147. Iteration 1 RMS(Cart)= 0.01244544 RMS(Int)= 0.00018129 Iteration 2 RMS(Cart)= 0.00017588 RMS(Int)= 0.00011287 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82089 -0.00062 0.00119 -0.00221 -0.00099 2.81990 R2 2.54309 -0.00163 0.00049 -0.00418 -0.00369 2.53941 R3 2.04902 -0.00035 -0.00027 -0.00097 -0.00124 2.04778 R4 2.84792 -0.00091 0.00127 -0.00582 -0.00464 2.84328 R5 2.08685 -0.00049 -0.00074 -0.00137 -0.00211 2.08474 R6 3.58446 -0.00225 0.00641 -0.01021 -0.00376 3.58069 R7 2.81028 -0.00041 0.00071 -0.00358 -0.00293 2.80734 R8 2.52469 -0.00008 -0.00012 -0.00007 -0.00019 2.52450 R9 2.89095 -0.00050 0.00431 -0.00458 -0.00023 2.89072 R10 2.52033 -0.00133 0.00016 -0.00281 -0.00264 2.51769 R11 2.83891 0.00112 0.00684 -0.00249 0.00433 2.84324 R12 2.08575 0.00145 0.00247 0.00321 0.00568 2.09143 R13 2.75170 0.00045 -0.01587 -0.00055 -0.01642 2.73528 R14 2.04347 -0.00053 0.00081 -0.00219 -0.00138 2.04208 R15 2.04198 0.00002 -0.00006 0.00008 0.00002 2.04201 R16 2.04027 0.00004 -0.00005 0.00016 0.00010 2.04037 R17 2.04323 -0.00002 -0.00009 -0.00003 -0.00012 2.04312 R18 2.04389 -0.00005 0.00000 -0.00019 -0.00020 2.04370 R19 3.14469 0.00696 0.01211 0.01732 0.02949 3.17418 R20 2.74276 0.00454 0.00481 0.00441 0.00922 2.75198 A1 2.02402 0.00087 -0.00011 0.00337 0.00322 2.02724 A2 2.07422 -0.00054 0.00052 -0.00247 -0.00194 2.07229 A3 2.18402 -0.00032 -0.00032 -0.00082 -0.00114 2.18289 A4 1.94446 -0.00099 0.00018 -0.00325 -0.00304 1.94142 A5 1.98365 0.00026 -0.00059 0.00074 0.00010 1.98375 A6 1.80195 0.00041 0.00139 0.00506 0.00654 1.80849 A7 1.98090 0.00034 -0.00048 0.00248 0.00203 1.98294 A8 1.80762 0.00072 -0.00106 -0.00225 -0.00353 1.80408 A9 1.92824 -0.00070 0.00073 -0.00290 -0.00207 1.92617 A10 1.96995 0.00034 0.00049 -0.00131 -0.00091 1.96904 A11 2.13734 -0.00024 0.00022 0.00023 0.00050 2.13784 A12 2.17587 -0.00010 -0.00071 0.00108 0.00041 2.17628 A13 1.95046 0.00036 -0.00124 0.00225 0.00099 1.95144 A14 2.19384 0.00002 0.00003 0.00024 0.00026 2.19410 A15 2.13886 -0.00038 0.00120 -0.00242 -0.00122 2.13764 A16 1.90576 -0.00150 -0.00417 -0.00645 -0.01065 1.89511 A17 2.01446 -0.00002 -0.00235 -0.00872 -0.01140 2.00306 A18 1.81545 0.00119 0.01147 0.01403 0.02565 1.84110 A19 2.01628 0.00022 0.00038 -0.00468 -0.00451 2.01177 A20 1.90066 0.00082 -0.00123 0.00125 -0.00021 1.90045 A21 1.79348 -0.00038 -0.00238 0.00868 0.00649 1.79997 A22 2.01377 0.00007 -0.00092 -0.00246 -0.00348 2.01029 A23 2.18859 0.00010 -0.00146 0.00334 0.00192 2.19050 A24 2.08041 -0.00017 0.00227 -0.00074 0.00156 2.08196 A25 2.15471 -0.00001 -0.00001 -0.00001 -0.00002 2.15469 A26 2.15832 0.00001 -0.00005 0.00010 0.00005 2.15836 A27 1.97012 0.00000 0.00005 -0.00004 0.00000 1.97012 A28 2.15441 -0.00008 -0.00018 -0.00049 -0.00067 2.15374 A29 2.15668 0.00000 0.00013 -0.00012 0.00000 2.15667 A30 1.97209 0.00009 0.00005 0.00064 0.00067 1.97276 A31 2.07339 -0.00279 0.00091 -0.01215 -0.01176 2.06163 A32 1.67531 0.00068 -0.00181 0.00592 0.00374 1.67904 A33 1.84061 0.00078 -0.00726 0.00492 -0.00231 1.83830 A34 1.98860 -0.00064 -0.00151 -0.00607 -0.00762 1.98098 D1 -0.88089 -0.00008 0.00133 -0.00127 0.00010 -0.88079 D2 3.13794 0.00011 0.00236 -0.00248 -0.00011 3.13782 D3 1.04872 0.00056 0.00090 -0.00258 -0.00185 1.04687 D4 2.30446 -0.00033 -0.00061 -0.00297 -0.00356 2.30090 D5 0.04010 -0.00014 0.00042 -0.00418 -0.00378 0.03632 D6 -2.04911 0.00031 -0.00105 -0.00428 -0.00552 -2.05463 D7 0.00764 -0.00022 -0.00509 -0.00121 -0.00644 0.00120 D8 -3.10225 -0.00046 0.00017 -0.00646 -0.00638 -3.10864 D9 3.10236 0.00004 -0.00298 0.00056 -0.00253 3.09983 D10 -0.00753 -0.00020 0.00228 -0.00468 -0.00247 -0.01000 D11 0.79114 -0.00013 -0.00003 -0.00380 -0.00373 0.78741 D12 -2.35745 0.00016 0.00060 -0.00460 -0.00399 -2.36144 D13 3.05694 -0.00036 -0.00111 -0.00350 -0.00453 3.05242 D14 -0.09165 -0.00006 -0.00049 -0.00430 -0.00478 -0.09644 D15 -1.13485 -0.00057 -0.00116 -0.00714 -0.00822 -1.14307 D16 1.99974 -0.00028 -0.00053 -0.00795 -0.00847 1.99126 D17 -1.05076 0.00037 0.00877 0.01547 0.02431 -1.02645 D18 0.98938 0.00013 0.00447 0.01240 0.01692 1.00631 D19 0.97850 -0.00029 0.00910 0.01300 0.02213 1.00063 D20 3.01865 -0.00052 0.00481 0.00992 0.01474 3.03339 D21 3.10550 0.00018 0.00829 0.01312 0.02141 3.12691 D22 -1.13754 -0.00006 0.00400 0.01004 0.01402 -1.12352 D23 0.09483 0.00049 0.00342 0.00768 0.01100 0.10583 D24 -3.05474 0.00063 0.00048 0.01729 0.01763 -3.03711 D25 -3.03958 0.00019 0.00277 0.00851 0.01126 -3.02832 D26 0.09404 0.00033 -0.00017 0.01812 0.01789 0.11193 D27 -3.13602 -0.00007 -0.00056 0.00443 0.00391 -3.13211 D28 0.01561 -0.00020 0.00147 -0.00229 -0.00078 0.01483 D29 -0.00227 0.00025 0.00015 0.00352 0.00362 0.00134 D30 -3.13383 0.00012 0.00218 -0.00320 -0.00107 -3.13491 D31 -0.92753 -0.00035 -0.00524 -0.00959 -0.01475 -0.94228 D32 3.04985 0.00078 0.00047 0.01109 0.01134 3.06119 D33 1.09932 0.00052 -0.00261 -0.00389 -0.00679 1.09253 D34 2.22175 -0.00049 -0.00241 -0.01886 -0.02114 2.20061 D35 -0.08406 0.00064 0.00330 0.00182 0.00495 -0.07911 D36 -2.03459 0.00038 0.00022 -0.01316 -0.01318 -2.04777 D37 -3.13436 -0.00017 0.00057 -0.00850 -0.00791 3.14092 D38 0.00247 0.00004 0.00000 0.00051 0.00054 0.00301 D39 -0.00156 -0.00001 -0.00267 0.00210 -0.00060 -0.00215 D40 3.13527 0.00020 -0.00323 0.01111 0.00785 -3.14006 D41 0.89969 0.00036 0.00663 0.00453 0.01115 0.91085 D42 -2.27150 0.00059 0.00169 0.00951 0.01111 -2.26039 D43 -3.07864 -0.00091 -0.00049 -0.01830 -0.01874 -3.09738 D44 0.03335 -0.00068 -0.00543 -0.01333 -0.01878 0.01457 D45 -1.07202 -0.00069 -0.00412 -0.00932 -0.01342 -1.08544 D46 2.03997 -0.00046 -0.00906 -0.00434 -0.01346 2.02651 D47 -1.16901 0.00082 0.01492 0.02192 0.03672 -1.13229 D48 0.86141 0.00006 0.01535 0.02217 0.03747 0.89887 D49 3.00801 0.00051 0.01385 0.02214 0.03571 3.04372 D50 0.13489 -0.00034 -0.01625 -0.02199 -0.03828 0.09661 D51 -1.78262 -0.00139 -0.00666 -0.02889 -0.03550 -1.81812 Item Value Threshold Converged? Maximum Force 0.006962 0.000450 NO RMS Force 0.001035 0.000300 NO Maximum Displacement 0.053722 0.001800 NO RMS Displacement 0.012430 0.001200 NO Predicted change in Energy=-3.033525D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.465282 -0.337860 1.704044 2 6 0 -0.285805 0.871597 0.848628 3 6 0 1.115310 0.952445 0.306259 4 6 0 1.604715 -0.347188 -0.221370 5 6 0 0.506464 -1.411997 -0.217413 6 6 0 -0.066170 -1.504982 1.170821 7 1 0 2.822857 2.165518 -0.089554 8 1 0 -0.932932 -0.224481 2.674981 9 1 0 -0.630045 1.805472 1.324469 10 6 0 1.819296 2.087810 0.303495 11 6 0 2.839665 -0.594775 -0.655684 12 1 0 0.795117 -2.377489 -0.674987 13 1 0 -0.152252 -2.472965 1.643418 14 1 0 3.156254 -1.557461 -1.032433 15 8 0 -0.516054 -0.915955 -1.113796 16 16 0 -1.328625 0.490779 -0.686900 17 8 0 -2.676240 0.254406 -0.188081 18 1 0 1.449077 3.022576 0.697126 19 1 0 3.629551 0.143863 -0.665128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492225 0.000000 3 C 2.473249 1.504601 0.000000 4 C 2.827047 2.490863 1.485583 0.000000 5 C 2.406254 2.641768 2.497101 1.529703 0.000000 6 C 1.343797 2.408355 2.860474 2.463846 1.504576 7 H 4.505081 3.495454 2.131650 2.795521 4.263877 8 H 1.083638 2.226146 3.345339 3.852734 3.442092 9 H 2.182910 1.103199 2.193323 3.466657 3.744484 10 C 3.614513 2.491544 1.335910 2.500148 3.774059 11 C 4.069029 3.765868 2.508510 1.332303 2.510730 12 H 3.377643 3.747846 3.486234 2.232340 1.106737 13 H 2.158781 3.440294 3.889491 3.329159 2.241038 14 H 4.700133 4.613727 3.501025 2.128346 2.776113 15 O 2.876976 2.664482 2.858115 2.370143 1.447447 16 S 2.673690 1.894820 2.678119 3.085999 2.684871 17 O 2.969722 2.677661 3.886835 4.323147 3.592683 18 H 3.996396 2.767576 2.132983 3.496164 4.624969 19 H 4.755280 4.260407 2.814037 2.130262 3.517787 6 7 8 9 10 6 C 0.000000 7 H 4.838139 0.000000 8 H 2.157187 5.240296 0.000000 9 H 3.361646 3.748549 2.456895 0.000000 10 C 4.149143 1.080584 4.306436 2.668589 0.000000 11 C 3.550841 2.817801 5.046081 4.660587 3.026126 12 H 2.215872 5.009329 4.340953 4.850367 4.684577 13 H 1.080624 5.776677 2.594082 4.316832 5.146169 14 H 3.903984 3.854964 5.678309 5.585728 4.106112 15 O 2.401838 4.657561 3.873855 3.655720 4.060193 16 S 3.004661 4.516235 3.459829 2.502406 3.666169 17 O 3.428488 5.822554 3.386087 2.980021 4.879842 18 H 4.797826 1.800190 4.486564 2.489507 1.079720 19 H 4.443844 2.251473 5.666415 4.986340 2.827399 11 12 13 14 15 11 C 0.000000 12 H 2.712678 0.000000 13 H 4.214859 2.506317 0.000000 14 H 1.081172 2.524912 4.352532 0.000000 15 O 3.402040 2.011916 3.187297 3.728806 0.000000 16 S 4.307441 3.568947 3.949433 4.942552 1.679706 17 O 5.600444 4.383408 4.142880 6.165532 2.625471 18 H 4.104760 5.609907 5.801783 5.184839 4.759537 19 H 1.081478 3.793591 5.145795 1.803726 4.302390 16 17 18 19 16 S 0.000000 17 O 1.456283 0.000000 18 H 4.005140 5.046246 0.000000 19 H 4.970346 6.324777 3.859688 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.551492 -0.110271 1.708949 2 6 0 -0.334332 0.968211 0.700757 3 6 0 1.072187 0.940188 0.167144 4 6 0 1.530982 -0.430478 -0.175981 5 6 0 0.405150 -1.457195 -0.040534 6 6 0 -0.179437 -1.348162 1.341537 7 1 0 2.813728 2.045771 -0.370121 8 1 0 -1.022792 0.144404 2.650908 9 1 0 -0.657256 1.965953 1.043214 10 6 0 1.805744 2.046843 0.019273 11 6 0 2.762018 -0.765140 -0.560148 12 1 0 0.671550 -2.482405 -0.361226 13 1 0 -0.294215 -2.241291 1.938944 14 1 0 3.055851 -1.777396 -0.800837 15 8 0 -0.597687 -1.060784 -1.006080 16 16 0 -1.376011 0.410527 -0.780539 17 8 0 -2.732829 0.277287 -0.268629 18 1 0 1.457449 3.035059 0.279879 19 1 0 3.571072 -0.054531 -0.660449 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6725642 0.9780425 0.8636726 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.3783049706 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.002821 -0.002271 -0.002161 Ang= -0.48 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.338825277547E-01 A.U. after 14 cycles NFock= 13 Conv=0.68D-08 -V/T= 0.9990 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 0.000120806 -0.000241299 0.000167159 2 6 -0.001201512 -0.000185338 -0.002050130 3 6 0.000637311 0.000061520 -0.000138342 4 6 -0.000623621 0.000163023 0.000043235 5 6 0.000850949 0.000520961 0.000220889 6 6 -0.000304047 -0.000630993 0.001550951 7 1 0.000053045 0.000004288 0.000018825 8 1 -0.000087513 0.000186585 0.000152136 9 1 -0.000407914 0.000135926 0.000112371 10 6 0.000029142 0.000324777 -0.000232278 11 6 0.000689430 -0.000275926 0.000188337 12 1 0.000492058 -0.000473696 0.000078392 13 1 0.000110836 0.000121477 -0.000269959 14 1 0.000052111 -0.000047035 -0.000215842 15 8 -0.000955965 -0.003426564 -0.003298336 16 16 0.000646603 0.004428381 0.004663004 17 8 -0.000218879 -0.000717337 -0.001042199 18 1 0.000021611 0.000034879 0.000057569 19 1 0.000095549 0.000016373 -0.000005781 ------------------------------------------------------------------- Cartesian Forces: Max 0.004663004 RMS 0.001178579 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003246456 RMS 0.000592679 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.92D-04 DEPred=-3.03D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 8.4853D-01 3.7211D-01 Trust test= 1.29D+00 RLast= 1.24D-01 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00874 0.01103 0.01222 0.01335 0.01776 Eigenvalues --- 0.01862 0.02060 0.02936 0.02942 0.02977 Eigenvalues --- 0.02996 0.04369 0.05112 0.05361 0.06719 Eigenvalues --- 0.07740 0.08173 0.10354 0.11255 0.12617 Eigenvalues --- 0.14908 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16007 0.16064 0.17834 0.20698 0.21161 Eigenvalues --- 0.24992 0.25010 0.26955 0.28280 0.29165 Eigenvalues --- 0.30338 0.31256 0.32553 0.33192 0.33763 Eigenvalues --- 0.35076 0.35632 0.35804 0.35845 0.35904 Eigenvalues --- 0.36015 0.36270 0.52516 0.58169 0.59797 Eigenvalues --- 1.01671 RFO step: Lambda=-1.55840990D-04 EMin= 8.74163137D-03 Quartic linear search produced a step of 0.43886. Iteration 1 RMS(Cart)= 0.00784903 RMS(Int)= 0.00010438 Iteration 2 RMS(Cart)= 0.00007424 RMS(Int)= 0.00007404 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007404 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81990 0.00059 -0.00043 0.00263 0.00221 2.82210 R2 2.53941 0.00033 -0.00162 0.00157 -0.00001 2.53940 R3 2.04778 0.00019 -0.00055 0.00097 0.00043 2.04821 R4 2.84328 0.00084 -0.00203 0.00422 0.00212 2.84540 R5 2.08474 0.00029 -0.00092 0.00148 0.00055 2.08530 R6 3.58069 -0.00228 -0.00165 -0.00936 -0.01102 3.56967 R7 2.80734 0.00049 -0.00129 0.00191 0.00054 2.80789 R8 2.52450 0.00036 -0.00008 0.00086 0.00078 2.52529 R9 2.89072 0.00041 -0.00010 0.00245 0.00235 2.89307 R10 2.51769 0.00084 -0.00116 0.00252 0.00136 2.51904 R11 2.84324 0.00121 0.00190 0.00480 0.00672 2.84996 R12 2.09143 0.00051 0.00249 0.00100 0.00349 2.09492 R13 2.73528 0.00197 -0.00721 0.00520 -0.00197 2.73330 R14 2.04208 -0.00024 -0.00061 -0.00040 -0.00100 2.04108 R15 2.04201 0.00004 0.00001 0.00014 0.00015 2.04215 R16 2.04037 0.00004 0.00005 0.00012 0.00017 2.04054 R17 2.04312 0.00013 -0.00005 0.00049 0.00044 2.04356 R18 2.04370 0.00008 -0.00009 0.00034 0.00025 2.04395 R19 3.17418 0.00325 0.01294 0.00805 0.02104 3.19523 R20 2.75198 -0.00004 0.00404 -0.00024 0.00380 2.75578 A1 2.02724 0.00029 0.00141 -0.00019 0.00119 2.02842 A2 2.07229 -0.00031 -0.00085 -0.00103 -0.00186 2.07043 A3 2.18289 0.00003 -0.00050 0.00118 0.00070 2.18359 A4 1.94142 -0.00020 -0.00133 0.00112 -0.00017 1.94124 A5 1.98375 -0.00013 0.00005 -0.00166 -0.00161 1.98214 A6 1.80849 0.00036 0.00287 0.00280 0.00570 1.81419 A7 1.98294 0.00028 0.00089 0.00199 0.00286 1.98580 A8 1.80408 0.00008 -0.00155 -0.00221 -0.00388 1.80020 A9 1.92617 -0.00037 -0.00091 -0.00214 -0.00297 1.92320 A10 1.96904 -0.00012 -0.00040 -0.00138 -0.00181 1.96722 A11 2.13784 0.00004 0.00022 0.00072 0.00096 2.13879 A12 2.17628 0.00008 0.00018 0.00064 0.00083 2.17712 A13 1.95144 0.00034 0.00043 0.00068 0.00111 1.95256 A14 2.19410 -0.00009 0.00011 -0.00015 -0.00005 2.19404 A15 2.13764 -0.00025 -0.00054 -0.00052 -0.00108 2.13657 A16 1.89511 -0.00034 -0.00468 0.00018 -0.00452 1.89058 A17 2.00306 -0.00001 -0.00500 -0.00122 -0.00646 1.99661 A18 1.84110 0.00000 0.01126 0.00148 0.01288 1.85398 A19 2.01177 -0.00003 -0.00198 -0.00109 -0.00316 2.00861 A20 1.90045 0.00051 -0.00009 0.00084 0.00057 1.90102 A21 1.79997 -0.00006 0.00285 0.00021 0.00317 1.80313 A22 2.01029 -0.00010 -0.00153 -0.00056 -0.00212 2.00817 A23 2.19050 0.00027 0.00084 0.00169 0.00255 2.19305 A24 2.08196 -0.00017 0.00068 -0.00112 -0.00042 2.08154 A25 2.15469 0.00000 -0.00001 0.00000 -0.00001 2.15468 A26 2.15836 0.00002 0.00002 0.00014 0.00016 2.15853 A27 1.97012 -0.00002 0.00000 -0.00016 -0.00017 1.96995 A28 2.15374 0.00005 -0.00029 0.00059 0.00029 2.15403 A29 2.15667 0.00003 0.00000 0.00022 0.00021 2.15689 A30 1.97276 -0.00008 0.00030 -0.00079 -0.00050 1.97227 A31 2.06163 -0.00193 -0.00516 -0.00739 -0.01276 2.04886 A32 1.67904 0.00112 0.00164 0.00510 0.00656 1.68560 A33 1.83830 0.00125 -0.00101 0.00886 0.00793 1.84624 A34 1.98098 -0.00100 -0.00334 -0.00828 -0.01171 1.96927 D1 -0.88079 0.00000 0.00004 -0.00093 -0.00085 -0.88163 D2 3.13782 -0.00010 -0.00005 -0.00327 -0.00329 3.13454 D3 1.04687 0.00019 -0.00081 -0.00159 -0.00249 1.04438 D4 2.30090 -0.00006 -0.00156 -0.00006 -0.00162 2.29928 D5 0.03632 -0.00015 -0.00166 -0.00240 -0.00406 0.03227 D6 -2.05463 0.00014 -0.00242 -0.00073 -0.00326 -2.05789 D7 0.00120 -0.00004 -0.00283 0.00111 -0.00181 -0.00061 D8 -3.10864 -0.00012 -0.00280 0.00084 -0.00202 -3.11066 D9 3.09983 0.00002 -0.00111 0.00012 -0.00105 3.09878 D10 -0.01000 -0.00006 -0.00108 -0.00015 -0.00126 -0.01126 D11 0.78741 -0.00005 -0.00164 -0.00052 -0.00209 0.78532 D12 -2.36144 0.00007 -0.00175 -0.00346 -0.00520 -2.36664 D13 3.05242 -0.00017 -0.00199 -0.00010 -0.00200 3.05041 D14 -0.09644 -0.00005 -0.00210 -0.00304 -0.00511 -0.10155 D15 -1.14307 -0.00042 -0.00361 -0.00306 -0.00659 -1.14966 D16 1.99126 -0.00031 -0.00372 -0.00600 -0.00969 1.98157 D17 -1.02645 0.00000 0.01067 0.00295 0.01376 -1.01269 D18 1.00631 -0.00034 0.00743 -0.00178 0.00570 1.01201 D19 1.00063 -0.00005 0.00971 0.00440 0.01424 1.01488 D20 3.03339 -0.00039 0.00647 -0.00033 0.00618 3.03957 D21 3.12691 0.00014 0.00939 0.00437 0.01386 3.14077 D22 -1.12352 -0.00020 0.00615 -0.00036 0.00580 -1.11772 D23 0.10583 0.00013 0.00483 0.00161 0.00638 0.11221 D24 -3.03711 0.00026 0.00774 0.00688 0.01453 -3.02257 D25 -3.02832 0.00001 0.00494 0.00462 0.00957 -3.01875 D26 0.11193 0.00014 0.00785 0.00989 0.01772 0.12965 D27 -3.13211 -0.00009 0.00172 -0.00036 0.00139 -3.13071 D28 0.01483 -0.00002 -0.00034 0.00415 0.00385 0.01867 D29 0.00134 0.00003 0.00159 -0.00366 -0.00210 -0.00076 D30 -3.13491 0.00011 -0.00047 0.00086 0.00035 -3.13456 D31 -0.94228 -0.00008 -0.00647 -0.00099 -0.00744 -0.94972 D32 3.06119 0.00027 0.00498 0.00139 0.00622 3.06740 D33 1.09253 0.00035 -0.00298 0.00083 -0.00232 1.09021 D34 2.20061 -0.00021 -0.00928 -0.00606 -0.01528 2.18533 D35 -0.07911 0.00014 0.00217 -0.00369 -0.00162 -0.08074 D36 -2.04777 0.00022 -0.00578 -0.00425 -0.01016 -2.05793 D37 3.14092 0.00007 -0.00347 0.00442 0.00098 -3.14129 D38 0.00301 -0.00006 0.00024 -0.00356 -0.00330 -0.00029 D39 -0.00215 0.00022 -0.00026 0.01022 0.00994 0.00779 D40 -3.14006 0.00009 0.00345 0.00225 0.00567 -3.13440 D41 0.91085 0.00001 0.00489 -0.00067 0.00423 0.91507 D42 -2.26039 0.00009 0.00488 -0.00036 0.00449 -2.25590 D43 -3.09738 -0.00034 -0.00822 -0.00313 -0.01134 -3.10872 D44 0.01457 -0.00026 -0.00824 -0.00282 -0.01108 0.00349 D45 -1.08544 -0.00009 -0.00589 -0.00295 -0.00887 -1.09431 D46 2.02651 -0.00001 -0.00591 -0.00264 -0.00861 2.01790 D47 -1.13229 0.00001 0.01611 0.00365 0.01961 -1.11268 D48 0.89887 -0.00014 0.01644 0.00502 0.02137 0.92024 D49 3.04372 0.00005 0.01567 0.00428 0.01973 3.06344 D50 0.09661 0.00009 -0.01680 -0.00508 -0.02188 0.07473 D51 -1.81812 -0.00161 -0.01558 -0.01534 -0.03082 -1.84894 Item Value Threshold Converged? Maximum Force 0.003246 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.029975 0.001800 NO RMS Displacement 0.007855 0.001200 NO Predicted change in Energy=-1.184261D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.461343 -0.341721 1.706138 2 6 0 -0.285883 0.870707 0.852055 3 6 0 1.114519 0.954233 0.305160 4 6 0 1.602481 -0.345847 -0.223511 5 6 0 0.502205 -1.410362 -0.224301 6 6 0 -0.063890 -1.508126 1.170132 7 1 0 2.818160 2.170237 -0.100707 8 1 0 -0.924978 -0.228715 2.679294 9 1 0 -0.632552 1.802143 1.331576 10 6 0 1.816340 2.091394 0.296746 11 6 0 2.840885 -0.597843 -0.647536 12 1 0 0.799972 -2.376347 -0.679461 13 1 0 -0.145173 -2.477148 1.640228 14 1 0 3.156385 -1.560333 -1.026361 15 8 0 -0.528393 -0.925705 -1.115959 16 16 0 -1.324711 0.501288 -0.681779 17 8 0 -2.679823 0.267802 -0.196209 18 1 0 1.446781 3.025985 0.691658 19 1 0 3.633917 0.137672 -0.649266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493393 0.000000 3 C 2.474990 1.505721 0.000000 4 C 2.825408 2.490534 1.485869 0.000000 5 C 2.407699 2.642518 2.499313 1.530948 0.000000 6 C 1.343791 2.410248 2.863570 2.463721 1.508132 7 H 4.508854 3.497373 2.132085 2.797076 4.266100 8 H 1.083863 2.226201 3.345957 3.850720 3.444417 9 H 2.183062 1.103491 2.196528 3.468072 3.745479 10 C 3.618601 2.493549 1.336324 2.501309 3.776340 11 C 4.063262 3.765912 2.509365 1.333021 2.511721 12 H 3.379601 3.750731 3.487288 2.230435 1.108586 13 H 2.159712 3.442259 3.891479 3.327201 2.243568 14 H 4.694627 4.613850 3.502172 2.129358 2.776772 15 O 2.882667 2.675629 2.872787 2.381874 1.446402 16 S 2.675485 1.888990 2.670028 3.081574 2.683527 17 O 2.985314 2.682034 3.888392 4.326134 3.597545 18 H 4.001443 2.770032 2.133526 3.497288 4.627351 19 H 4.748568 4.261001 2.815149 2.131147 3.519179 6 7 8 9 10 6 C 0.000000 7 H 4.842684 0.000000 8 H 2.157762 5.243516 0.000000 9 H 3.362636 3.754243 2.454840 0.000000 10 C 4.153867 1.080661 4.309787 2.674250 0.000000 11 C 3.545455 2.821667 5.038431 4.662787 3.028756 12 H 2.218346 5.007940 4.343848 4.853470 4.684730 13 H 1.080093 5.780172 2.596768 4.318001 5.150151 14 H 3.898394 3.858547 5.671209 5.587679 4.108704 15 O 2.404410 4.670654 3.879049 3.666392 4.073868 16 S 3.009483 4.504044 3.462586 2.494975 3.654060 17 O 3.444404 5.818608 3.405074 2.979874 4.876882 18 H 4.803043 1.800230 4.490992 2.496179 1.079810 19 H 4.437638 2.257807 5.656595 4.989684 2.831175 11 12 13 14 15 11 C 0.000000 12 H 2.707291 0.000000 13 H 4.205021 2.506874 0.000000 14 H 1.081405 2.517717 4.341835 0.000000 15 O 3.417448 2.014807 3.185969 3.740103 0.000000 16 S 4.308301 3.577019 3.956528 4.944617 1.690842 17 O 5.606359 4.397048 4.163137 6.171917 2.626604 18 H 4.107201 5.611018 5.806770 5.187355 4.773327 19 H 1.081612 3.788462 5.134256 1.803735 4.321273 16 17 18 19 16 S 0.000000 17 O 1.458295 0.000000 18 H 3.992691 5.042295 0.000000 19 H 4.972048 6.331311 3.863158 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.543109 -0.126321 1.712501 2 6 0 -0.335651 0.961166 0.710225 3 6 0 1.069251 0.942769 0.168831 4 6 0 1.530625 -0.425108 -0.183096 5 6 0 0.406618 -1.456655 -0.055336 6 6 0 -0.169162 -1.360670 1.335250 7 1 0 2.802106 2.058735 -0.376716 8 1 0 -1.009393 0.121815 2.658951 9 1 0 -0.663823 1.954163 1.062292 10 6 0 1.796602 2.053777 0.019219 11 6 0 2.765326 -0.756693 -0.560599 12 1 0 0.684988 -2.479686 -0.379186 13 1 0 -0.274872 -2.258642 1.926074 14 1 0 3.061085 -1.766757 -0.809063 15 8 0 -0.607882 -1.069358 -1.010779 16 16 0 -1.374145 0.418779 -0.771540 17 8 0 -2.736820 0.279589 -0.271174 18 1 0 1.446079 3.039438 0.286792 19 1 0 3.574758 -0.044964 -0.650856 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6670705 0.9782647 0.8622306 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.1558813962 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002816 -0.000960 -0.000978 Ang= -0.36 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340279326410E-01 A.U. after 14 cycles NFock= 13 Conv=0.43D-08 -V/T= 0.9990 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 0.000154389 -0.000342936 -0.000079341 2 6 -0.000599057 -0.000855188 -0.001695552 3 6 0.000626051 0.000229479 -0.000138435 4 6 -0.000699207 -0.000028196 -0.000247347 5 6 0.000867302 -0.000299914 0.001059970 6 6 -0.000022436 0.000468440 -0.000160338 7 1 -0.000008464 -0.000033048 -0.000014768 8 1 0.000030628 0.000107724 0.000051358 9 1 -0.000019002 0.000197946 0.000233597 10 6 -0.000321367 -0.000322003 0.000006968 11 6 -0.000295659 0.000058404 0.000116964 12 1 -0.000194440 0.000246197 0.000220474 13 1 0.000065066 0.000066993 -0.000234909 14 1 -0.000015934 0.000027675 -0.000036658 15 8 -0.000314691 -0.000784890 -0.000773108 16 16 -0.000925654 0.001732918 0.002889937 17 8 0.001700989 -0.000419255 -0.001262627 18 1 -0.000017502 -0.000020363 -0.000009247 19 1 -0.000011010 -0.000029983 0.000073063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002889937 RMS 0.000677576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001933926 RMS 0.000342555 Search for a local minimum. Step number 5 out of a maximum of 114 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 1 2 3 4 5 DE= -1.45D-04 DEPred=-1.18D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 8.4853D-01 2.4577D-01 Trust test= 1.23D+00 RLast= 8.19D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00869 0.01088 0.01216 0.01336 0.01767 Eigenvalues --- 0.01884 0.02064 0.02934 0.02943 0.02967 Eigenvalues --- 0.03002 0.04048 0.05145 0.05493 0.06635 Eigenvalues --- 0.07597 0.08328 0.10234 0.11142 0.12613 Eigenvalues --- 0.13318 0.15963 0.15999 0.16000 0.16002 Eigenvalues --- 0.16009 0.16051 0.17744 0.19826 0.20716 Eigenvalues --- 0.23917 0.25004 0.25034 0.28072 0.30130 Eigenvalues --- 0.30617 0.30901 0.32663 0.33326 0.33676 Eigenvalues --- 0.35613 0.35775 0.35813 0.35861 0.35904 Eigenvalues --- 0.36016 0.37907 0.53006 0.58353 0.60734 Eigenvalues --- 1.04417 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.47656957D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.29888 -0.29888 Iteration 1 RMS(Cart)= 0.00353636 RMS(Int)= 0.00002609 Iteration 2 RMS(Cart)= 0.00002095 RMS(Int)= 0.00001604 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82210 -0.00003 0.00066 -0.00078 -0.00012 2.82198 R2 2.53940 -0.00040 0.00000 -0.00126 -0.00125 2.53815 R3 2.04821 0.00004 0.00013 -0.00003 0.00010 2.04830 R4 2.84540 -0.00007 0.00063 -0.00065 -0.00003 2.84537 R5 2.08530 0.00027 0.00017 0.00069 0.00086 2.08615 R6 3.56967 -0.00150 -0.00329 -0.00640 -0.00970 3.55997 R7 2.80789 -0.00031 0.00016 -0.00152 -0.00138 2.80651 R8 2.52529 -0.00050 0.00023 -0.00118 -0.00095 2.52434 R9 2.89307 -0.00057 0.00070 -0.00224 -0.00154 2.89153 R10 2.51904 -0.00036 0.00041 -0.00106 -0.00065 2.51839 R11 2.84996 -0.00058 0.00201 -0.00161 0.00040 2.85036 R12 2.09492 -0.00036 0.00104 -0.00101 0.00003 2.09496 R13 2.73330 0.00037 -0.00059 0.00062 0.00005 2.73335 R14 2.04108 -0.00017 -0.00030 -0.00040 -0.00070 2.04038 R15 2.04215 0.00000 0.00004 -0.00004 0.00000 2.04216 R16 2.04054 -0.00002 0.00005 -0.00007 -0.00002 2.04052 R17 2.04356 -0.00002 0.00013 -0.00013 0.00000 2.04356 R18 2.04395 -0.00003 0.00008 -0.00014 -0.00007 2.04388 R19 3.19523 0.00066 0.00629 0.00219 0.00849 3.20372 R20 2.75578 -0.00193 0.00114 -0.00175 -0.00061 2.75516 A1 2.02842 0.00001 0.00035 -0.00058 -0.00024 2.02819 A2 2.07043 -0.00011 -0.00056 -0.00026 -0.00080 2.06962 A3 2.18359 0.00009 0.00021 0.00086 0.00108 2.18467 A4 1.94124 -0.00005 -0.00005 0.00020 0.00016 1.94141 A5 1.98214 -0.00012 -0.00048 -0.00129 -0.00177 1.98037 A6 1.81419 0.00029 0.00170 0.00211 0.00382 1.81801 A7 1.98580 0.00009 0.00086 -0.00102 -0.00018 1.98562 A8 1.80020 -0.00009 -0.00116 -0.00074 -0.00193 1.79827 A9 1.92320 -0.00010 -0.00089 0.00116 0.00029 1.92348 A10 1.96722 -0.00023 -0.00054 -0.00062 -0.00117 1.96606 A11 2.13879 0.00002 0.00029 -0.00008 0.00021 2.13900 A12 2.17712 0.00020 0.00025 0.00068 0.00093 2.17805 A13 1.95256 0.00029 0.00033 0.00073 0.00106 1.95361 A14 2.19404 -0.00016 -0.00002 -0.00055 -0.00058 2.19347 A15 2.13657 -0.00013 -0.00032 -0.00018 -0.00051 2.13606 A16 1.89058 0.00004 -0.00135 0.00077 -0.00058 1.89001 A17 1.99661 0.00012 -0.00193 0.00120 -0.00077 1.99584 A18 1.85398 -0.00036 0.00385 -0.00210 0.00178 1.85576 A19 2.00861 -0.00008 -0.00095 -0.00056 -0.00151 2.00710 A20 1.90102 0.00027 0.00017 0.00074 0.00087 1.90189 A21 1.80313 -0.00001 0.00095 -0.00029 0.00067 1.80381 A22 2.00817 0.00009 -0.00063 0.00050 -0.00014 2.00803 A23 2.19305 0.00015 0.00076 0.00074 0.00150 2.19456 A24 2.08154 -0.00024 -0.00013 -0.00123 -0.00135 2.08019 A25 2.15468 -0.00003 0.00000 -0.00026 -0.00026 2.15443 A26 2.15853 -0.00001 0.00005 -0.00006 -0.00002 2.15851 A27 1.96995 0.00004 -0.00005 0.00033 0.00028 1.97023 A28 2.15403 0.00001 0.00009 -0.00002 0.00006 2.15409 A29 2.15689 -0.00002 0.00006 -0.00016 -0.00010 2.15679 A30 1.97227 0.00001 -0.00015 0.00018 0.00003 1.97230 A31 2.04886 -0.00055 -0.00382 -0.00158 -0.00542 2.04344 A32 1.68560 0.00024 0.00196 0.00046 0.00239 1.68799 A33 1.84624 0.00092 0.00237 0.00545 0.00786 1.85409 A34 1.96927 -0.00080 -0.00350 -0.00741 -0.01094 1.95833 D1 -0.88163 -0.00001 -0.00025 -0.00080 -0.00105 -0.88268 D2 3.13454 0.00002 -0.00098 0.00157 0.00060 3.13513 D3 1.04438 0.00002 -0.00074 -0.00050 -0.00126 1.04312 D4 2.29928 -0.00002 -0.00048 -0.00152 -0.00200 2.29728 D5 0.03227 0.00002 -0.00121 0.00085 -0.00036 0.03191 D6 -2.05789 0.00001 -0.00098 -0.00122 -0.00222 -2.06010 D7 -0.00061 0.00008 -0.00054 0.00126 0.00070 0.00009 D8 -3.11066 0.00004 -0.00061 0.00090 0.00028 -3.11038 D9 3.09878 0.00008 -0.00031 0.00200 0.00168 3.10046 D10 -0.01126 0.00004 -0.00038 0.00164 0.00125 -0.01001 D11 0.78532 -0.00005 -0.00063 0.00072 0.00011 0.78543 D12 -2.36664 0.00001 -0.00155 -0.00087 -0.00243 -2.36906 D13 3.05041 -0.00019 -0.00060 -0.00180 -0.00238 3.04803 D14 -0.10155 -0.00013 -0.00153 -0.00339 -0.00491 -0.10646 D15 -1.14966 -0.00032 -0.00197 -0.00140 -0.00335 -1.15301 D16 1.98157 -0.00026 -0.00290 -0.00299 -0.00588 1.97569 D17 -1.01269 0.00012 0.00411 0.00032 0.00448 -1.00821 D18 1.01201 -0.00040 0.00170 -0.00601 -0.00428 1.00773 D19 1.01488 0.00015 0.00426 0.00107 0.00536 1.02023 D20 3.03957 -0.00037 0.00185 -0.00527 -0.00340 3.03617 D21 3.14077 0.00015 0.00414 0.00001 0.00418 -3.13824 D22 -1.11772 -0.00037 0.00173 -0.00632 -0.00458 -1.12230 D23 0.11221 -0.00008 0.00191 -0.00096 0.00094 0.11315 D24 -3.02257 0.00004 0.00434 0.00030 0.00463 -3.01794 D25 -3.01875 -0.00014 0.00286 0.00068 0.00354 -3.01520 D26 0.12965 -0.00002 0.00530 0.00194 0.00723 0.13689 D27 -3.13071 -0.00002 0.00042 0.00148 0.00190 -3.12881 D28 0.01867 -0.00004 0.00115 0.00045 0.00161 0.02028 D29 -0.00076 0.00004 -0.00063 -0.00032 -0.00096 -0.00172 D30 -3.13456 0.00002 0.00010 -0.00135 -0.00125 -3.13581 D31 -0.94972 0.00010 -0.00222 0.00133 -0.00089 -0.95061 D32 3.06740 0.00007 0.00186 0.00045 0.00229 3.06969 D33 1.09021 0.00024 -0.00069 0.00148 0.00076 1.09097 D34 2.18533 -0.00002 -0.00457 0.00012 -0.00444 2.18089 D35 -0.08074 -0.00005 -0.00049 -0.00076 -0.00126 -0.08200 D36 -2.05793 0.00012 -0.00304 0.00027 -0.00279 -2.06072 D37 -3.14129 -0.00003 0.00029 -0.00023 0.00007 -3.14122 D38 -0.00029 0.00000 -0.00099 0.00168 0.00070 0.00041 D39 0.00779 0.00011 0.00297 0.00115 0.00412 0.01190 D40 -3.13440 0.00013 0.00169 0.00306 0.00475 -3.12965 D41 0.91507 -0.00017 0.00126 -0.00158 -0.00031 0.91476 D42 -2.25590 -0.00012 0.00134 -0.00120 0.00014 -2.25576 D43 -3.10872 -0.00002 -0.00339 0.00029 -0.00310 -3.11182 D44 0.00349 0.00002 -0.00331 0.00067 -0.00265 0.00084 D45 -1.09431 0.00010 -0.00265 0.00010 -0.00257 -1.09688 D46 2.01790 0.00014 -0.00257 0.00048 -0.00212 2.01579 D47 -1.11268 -0.00013 0.00586 -0.00070 0.00513 -1.10755 D48 0.92024 -0.00014 0.00639 -0.00054 0.00583 0.92607 D49 3.06344 -0.00010 0.00590 -0.00098 0.00487 3.06832 D50 0.07473 0.00009 -0.00654 0.00000 -0.00655 0.06818 D51 -1.84894 -0.00084 -0.00921 -0.00427 -0.01344 -1.86238 Item Value Threshold Converged? Maximum Force 0.001934 0.000450 NO RMS Force 0.000343 0.000300 NO Maximum Displacement 0.015881 0.001800 NO RMS Displacement 0.003543 0.001200 NO Predicted change in Energy=-3.256936D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459486 -0.343009 1.707315 2 6 0 -0.285358 0.869833 0.853660 3 6 0 1.114368 0.954327 0.305234 4 6 0 1.600566 -0.345307 -0.224107 5 6 0 0.500917 -1.409300 -0.225410 6 6 0 -0.063435 -1.508462 1.169861 7 1 0 2.815237 2.171288 -0.106211 8 1 0 -0.920543 -0.229466 2.681691 9 1 0 -0.631002 1.800517 1.336412 10 6 0 1.814573 2.091874 0.294034 11 6 0 2.839402 -0.598584 -0.645012 12 1 0 0.800092 -2.375368 -0.679512 13 1 0 -0.143475 -2.478239 1.637761 14 1 0 3.154357 -1.560870 -1.024805 15 8 0 -0.530900 -0.926588 -1.116754 16 16 0 -1.320662 0.507975 -0.678045 17 8 0 -2.678381 0.266859 -0.204613 18 1 0 1.444861 3.026397 0.688929 19 1 0 3.633767 0.135437 -0.642527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493329 0.000000 3 C 2.475061 1.505704 0.000000 4 C 2.823864 2.488947 1.485140 0.000000 5 C 2.407234 2.641415 2.498928 1.530134 0.000000 6 C 1.343129 2.409465 2.863587 2.462717 1.508346 7 H 4.509365 3.496975 2.131487 2.796887 4.265079 8 H 1.083916 2.225671 3.345112 3.848775 3.444385 9 H 2.182129 1.103944 2.196744 3.466940 3.744791 10 C 3.619028 2.493247 1.335824 2.500824 3.775412 11 C 4.059732 3.763827 2.508036 1.332676 2.510347 12 H 3.378456 3.749686 3.486454 2.229192 1.108603 13 H 2.159609 3.441589 3.891055 3.325302 2.242605 14 H 4.691219 4.611789 3.500969 2.129080 2.775383 15 O 2.884620 2.677677 2.875204 2.382824 1.446427 16 S 2.675021 1.883857 2.663727 3.076966 2.683090 17 O 2.991806 2.685159 3.888124 4.322559 3.594145 18 H 4.002068 2.769759 2.133054 3.496608 4.626279 19 H 4.743985 4.258810 2.813575 2.130751 3.517805 6 7 8 9 10 6 C 0.000000 7 H 4.843106 0.000000 8 H 2.157798 5.243288 0.000000 9 H 3.361431 3.754357 2.452435 0.000000 10 C 4.154083 1.080662 4.309337 2.674375 0.000000 11 C 3.542331 2.821893 5.033923 4.661055 3.028307 12 H 2.217518 5.006152 4.343174 4.852834 4.683290 13 H 1.079724 5.780443 2.598193 4.316972 5.150290 14 H 3.895317 3.858474 5.667059 5.585984 4.108150 15 O 2.405350 4.670617 3.881493 3.669489 4.074638 16 S 3.010215 4.494360 3.462909 2.490850 3.644637 17 O 3.446576 5.815185 3.415712 2.986407 4.875035 18 H 4.803249 1.800386 4.490755 2.496242 1.079798 19 H 4.433561 2.258830 5.650249 4.987680 2.830947 11 12 13 14 15 11 C 0.000000 12 H 2.704984 0.000000 13 H 4.200204 2.504128 0.000000 14 H 1.081404 2.514994 4.336649 0.000000 15 O 3.418927 2.015362 3.185133 3.740573 0.000000 16 S 4.304846 3.579283 3.958055 4.942283 1.695335 17 O 5.602578 4.393935 4.166012 6.167183 2.620686 18 H 4.106657 5.609583 5.807247 5.186741 4.773910 19 H 1.081577 3.786188 5.128214 1.803726 4.324030 16 17 18 19 16 S 0.000000 17 O 1.457970 0.000000 18 H 3.982360 5.041290 0.000000 19 H 4.968543 6.328686 3.862867 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540077 -0.133341 1.714158 2 6 0 -0.335419 0.957470 0.715020 3 6 0 1.068353 0.942060 0.170657 4 6 0 1.528366 -0.424220 -0.186143 5 6 0 0.405653 -1.456257 -0.060741 6 6 0 -0.167205 -1.365675 1.331644 7 1 0 2.797407 2.060710 -0.379097 8 1 0 -1.003046 0.112608 2.662863 9 1 0 -0.662794 1.948977 1.073393 10 6 0 1.793395 2.053913 0.020585 11 6 0 2.763286 -0.755015 -0.562405 12 1 0 0.685661 -2.478236 -0.386557 13 1 0 -0.270676 -2.266359 1.918044 14 1 0 3.058808 -1.764154 -0.814875 15 8 0 -0.611177 -1.068755 -1.013658 16 16 0 -1.371297 0.426267 -0.766094 17 8 0 -2.736162 0.275954 -0.275965 18 1 0 1.442451 3.038594 0.291148 19 1 0 3.573546 -0.043597 -0.647080 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6661369 0.9797305 0.8630699 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2017488732 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001573 -0.000268 -0.000044 Ang= -0.18 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340708054229E-01 A.U. after 13 cycles NFock= 12 Conv=0.35D-08 -V/T= 0.9990 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 -0.000107868 -0.000021634 0.000423045 2 6 -0.000545885 -0.000349399 -0.000811840 3 6 0.000302446 0.000134216 -0.000117751 4 6 -0.000439792 -0.000115502 -0.000096733 5 6 0.000330414 -0.000599150 0.000487730 6 6 0.000091526 0.000037710 -0.000463516 7 1 0.000040609 0.000006433 -0.000002977 8 1 0.000019532 0.000033123 0.000040331 9 1 0.000067993 0.000222434 0.000232371 10 6 0.000005983 0.000184921 0.000027782 11 6 0.000262189 -0.000028140 -0.000067405 12 1 -0.000261237 0.000204928 0.000106382 13 1 0.000007998 -0.000082955 -0.000053691 14 1 0.000014558 0.000003126 -0.000036803 15 8 -0.000062714 -0.000012539 0.000082073 16 16 -0.001231556 0.000543687 0.001060487 17 8 0.001471063 -0.000188600 -0.000800014 18 1 0.000011403 0.000023849 0.000006970 19 1 0.000023337 0.000003490 -0.000016440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001471063 RMS 0.000390328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001598503 RMS 0.000210437 Search for a local minimum. Step number 6 out of a maximum of 114 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 1 2 3 4 5 6 DE= -4.29D-05 DEPred=-3.26D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.40D-02 DXNew= 8.4853D-01 1.0189D-01 Trust test= 1.32D+00 RLast= 3.40D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00875 0.01152 0.01212 0.01337 0.01763 Eigenvalues --- 0.01874 0.02071 0.02927 0.02943 0.02949 Eigenvalues --- 0.03006 0.03601 0.05164 0.05426 0.06514 Eigenvalues --- 0.07376 0.08182 0.10234 0.10472 0.11463 Eigenvalues --- 0.12737 0.15973 0.15999 0.16000 0.16003 Eigenvalues --- 0.16015 0.16048 0.17544 0.20146 0.20821 Eigenvalues --- 0.24307 0.25012 0.25116 0.28402 0.30273 Eigenvalues --- 0.30745 0.31494 0.32745 0.33320 0.34268 Eigenvalues --- 0.35619 0.35799 0.35823 0.35911 0.35948 Eigenvalues --- 0.36019 0.38160 0.53292 0.58513 0.62800 Eigenvalues --- 1.00561 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-8.81193026D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55730 -0.64317 0.08586 Iteration 1 RMS(Cart)= 0.00236045 RMS(Int)= 0.00001345 Iteration 2 RMS(Cart)= 0.00001320 RMS(Int)= 0.00000335 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82198 0.00028 -0.00026 0.00122 0.00096 2.82294 R2 2.53815 0.00020 -0.00070 0.00074 0.00004 2.53819 R3 2.04830 0.00003 0.00002 0.00005 0.00007 2.04838 R4 2.84537 0.00033 -0.00020 0.00178 0.00158 2.84695 R5 2.08615 0.00027 0.00043 0.00078 0.00121 2.08736 R6 3.55997 -0.00036 -0.00446 -0.00082 -0.00528 3.55469 R7 2.80651 0.00024 -0.00081 0.00147 0.00066 2.80716 R8 2.52434 0.00021 -0.00059 0.00099 0.00040 2.52474 R9 2.89153 0.00003 -0.00106 0.00089 -0.00017 2.89137 R10 2.51839 0.00032 -0.00048 0.00107 0.00059 2.51899 R11 2.85036 -0.00035 -0.00035 -0.00031 -0.00066 2.84970 R12 2.09496 -0.00029 -0.00028 -0.00045 -0.00074 2.09422 R13 2.73335 -0.00001 0.00020 0.00096 0.00116 2.73451 R14 2.04038 0.00005 -0.00030 0.00030 0.00000 2.04038 R15 2.04216 0.00004 -0.00001 0.00018 0.00017 2.04232 R16 2.04052 0.00002 -0.00003 0.00011 0.00009 2.04061 R17 2.04356 0.00001 -0.00004 0.00011 0.00007 2.04362 R18 2.04388 0.00002 -0.00006 0.00013 0.00007 2.04395 R19 3.20372 0.00008 0.00293 0.00032 0.00324 3.20696 R20 2.75516 -0.00160 -0.00067 -0.00131 -0.00198 2.75319 A1 2.02819 -0.00010 -0.00023 -0.00043 -0.00066 2.02752 A2 2.06962 0.00002 -0.00029 0.00014 -0.00015 2.06948 A3 2.18467 0.00008 0.00054 0.00028 0.00082 2.18548 A4 1.94141 0.00003 0.00011 -0.00017 -0.00007 1.94134 A5 1.98037 -0.00009 -0.00085 -0.00065 -0.00151 1.97886 A6 1.81801 0.00012 0.00164 0.00083 0.00247 1.82047 A7 1.98562 -0.00001 -0.00034 -0.00107 -0.00141 1.98421 A8 1.79827 -0.00009 -0.00074 0.00006 -0.00068 1.79759 A9 1.92348 0.00006 0.00041 0.00132 0.00174 1.92522 A10 1.96606 -0.00016 -0.00050 -0.00026 -0.00076 1.96530 A11 2.13900 0.00000 0.00003 -0.00019 -0.00016 2.13885 A12 2.17805 0.00016 0.00045 0.00046 0.00091 2.17896 A13 1.95361 0.00007 0.00049 -0.00024 0.00025 1.95386 A14 2.19347 -0.00008 -0.00032 -0.00002 -0.00034 2.19313 A15 2.13606 0.00001 -0.00019 0.00029 0.00009 2.13615 A16 1.89001 0.00017 0.00007 0.00068 0.00075 1.89075 A17 1.99584 0.00008 0.00013 0.00126 0.00140 1.99724 A18 1.85576 -0.00027 -0.00011 -0.00141 -0.00153 1.85424 A19 2.00710 -0.00008 -0.00057 -0.00030 -0.00087 2.00623 A20 1.90189 0.00004 0.00043 -0.00003 0.00042 1.90231 A21 1.80381 0.00004 0.00010 -0.00045 -0.00035 1.80346 A22 2.00803 0.00008 0.00011 0.00042 0.00052 2.00855 A23 2.19456 0.00004 0.00062 0.00014 0.00076 2.19531 A24 2.08019 -0.00012 -0.00072 -0.00054 -0.00126 2.07893 A25 2.15443 0.00000 -0.00014 0.00006 -0.00008 2.15434 A26 2.15851 0.00002 -0.00002 0.00022 0.00020 2.15871 A27 1.97023 -0.00002 0.00017 -0.00029 -0.00012 1.97011 A28 2.15409 0.00001 0.00001 0.00010 0.00010 2.15420 A29 2.15679 0.00001 -0.00007 0.00018 0.00011 2.15690 A30 1.97230 -0.00003 0.00006 -0.00027 -0.00021 1.97209 A31 2.04344 0.00010 -0.00193 0.00097 -0.00095 2.04249 A32 1.68799 -0.00003 0.00077 -0.00056 0.00021 1.68820 A33 1.85409 0.00046 0.00370 0.00241 0.00611 1.86020 A34 1.95833 -0.00044 -0.00509 -0.00372 -0.00880 1.94953 D1 -0.88268 -0.00005 -0.00051 -0.00106 -0.00157 -0.88425 D2 3.13513 0.00002 0.00061 0.00115 0.00176 3.13689 D3 1.04312 -0.00008 -0.00049 -0.00065 -0.00113 1.04199 D4 2.29728 0.00000 -0.00098 -0.00074 -0.00172 2.29556 D5 0.03191 0.00007 0.00015 0.00147 0.00161 0.03352 D6 -2.06010 -0.00003 -0.00095 -0.00032 -0.00127 -2.06138 D7 0.00009 0.00009 0.00055 0.00141 0.00196 0.00205 D8 -3.11038 0.00010 0.00033 0.00089 0.00122 -3.10917 D9 3.10046 0.00004 0.00103 0.00106 0.00209 3.10255 D10 -0.01001 0.00005 0.00081 0.00054 0.00134 -0.00867 D11 0.78543 -0.00001 0.00024 0.00027 0.00051 0.78593 D12 -2.36906 0.00001 -0.00091 0.00101 0.00010 -2.36896 D13 3.04803 -0.00011 -0.00115 -0.00173 -0.00288 3.04515 D14 -0.10646 -0.00010 -0.00230 -0.00099 -0.00329 -0.10975 D15 -1.15301 -0.00011 -0.00130 -0.00064 -0.00194 -1.15495 D16 1.97569 -0.00010 -0.00245 0.00010 -0.00235 1.97334 D17 -1.00821 0.00009 0.00131 -0.00042 0.00089 -1.00732 D18 1.00773 -0.00027 -0.00288 -0.00398 -0.00686 1.00087 D19 1.02023 0.00014 0.00176 -0.00027 0.00149 1.02172 D20 3.03617 -0.00023 -0.00243 -0.00383 -0.00626 3.02991 D21 -3.13824 0.00009 0.00114 -0.00083 0.00030 -3.13794 D22 -1.12230 -0.00027 -0.00305 -0.00439 -0.00745 -1.12975 D23 0.11315 -0.00009 -0.00002 -0.00020 -0.00022 0.11293 D24 -3.01794 -0.00007 0.00133 -0.00214 -0.00080 -3.01875 D25 -3.01520 -0.00010 0.00115 -0.00095 0.00020 -3.01500 D26 0.13689 -0.00008 0.00251 -0.00289 -0.00037 0.13651 D27 -3.12881 -0.00002 0.00094 -0.00093 0.00001 -3.12880 D28 0.02028 0.00000 0.00057 -0.00006 0.00051 0.02079 D29 -0.00172 0.00000 -0.00035 -0.00011 -0.00046 -0.00218 D30 -3.13581 0.00001 -0.00073 0.00076 0.00004 -3.13577 D31 -0.95061 0.00005 0.00014 0.00023 0.00037 -0.95024 D32 3.06969 -0.00004 0.00074 -0.00096 -0.00022 3.06947 D33 1.09097 0.00004 0.00062 -0.00020 0.00043 1.09140 D34 2.18089 0.00003 -0.00116 0.00209 0.00092 2.18181 D35 -0.08200 -0.00007 -0.00057 0.00090 0.00034 -0.08166 D36 -2.06072 0.00002 -0.00068 0.00167 0.00099 -2.05974 D37 -3.14122 0.00001 -0.00005 0.00190 0.00186 -3.13936 D38 0.00041 -0.00002 0.00067 -0.00011 0.00056 0.00097 D39 0.01190 0.00004 0.00144 -0.00022 0.00122 0.01312 D40 -3.12965 0.00000 0.00216 -0.00224 -0.00008 -3.12973 D41 0.91476 -0.00009 -0.00054 -0.00075 -0.00129 0.91347 D42 -2.25576 -0.00009 -0.00031 -0.00026 -0.00056 -2.25633 D43 -3.11182 0.00010 -0.00075 0.00132 0.00057 -3.11125 D44 0.00084 0.00010 -0.00052 0.00182 0.00130 0.00214 D45 -1.09688 0.00012 -0.00067 0.00056 -0.00010 -1.09698 D46 2.01579 0.00012 -0.00044 0.00106 0.00062 2.01641 D47 -1.10755 -0.00012 0.00117 -0.00153 -0.00034 -1.10790 D48 0.92607 -0.00004 0.00141 -0.00149 -0.00007 0.92600 D49 3.06832 -0.00010 0.00102 -0.00211 -0.00107 3.06724 D50 0.06818 0.00003 -0.00177 0.00128 -0.00049 0.06769 D51 -1.86238 -0.00035 -0.00484 -0.00009 -0.00494 -1.86732 Item Value Threshold Converged? Maximum Force 0.001599 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.014317 0.001800 NO RMS Displacement 0.002364 0.001200 NO Predicted change in Energy=-1.218635D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.459422 -0.343070 1.708748 2 6 0 -0.285824 0.869822 0.854171 3 6 0 1.114653 0.954656 0.305418 4 6 0 1.600285 -0.345682 -0.223689 5 6 0 0.500556 -1.409465 -0.224275 6 6 0 -0.064315 -1.508465 1.170420 7 1 0 2.815089 2.172453 -0.106485 8 1 0 -0.919075 -0.228820 2.683746 9 1 0 -0.629453 1.800734 1.339375 10 6 0 1.814372 2.092747 0.293808 11 6 0 2.839118 -0.599048 -0.645543 12 1 0 0.797875 -2.375892 -0.677882 13 1 0 -0.144505 -2.478826 1.637076 14 1 0 3.153603 -1.561003 -1.026664 15 8 0 -0.530447 -0.925183 -1.116702 16 16 0 -1.318886 0.511670 -0.676482 17 8 0 -2.676819 0.260522 -0.212190 18 1 0 1.444495 3.027261 0.688697 19 1 0 3.633600 0.134900 -0.643651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493836 0.000000 3 C 2.476114 1.506540 0.000000 4 C 2.824308 2.489306 1.485487 0.000000 5 C 2.407351 2.641324 2.499352 1.530045 0.000000 6 C 1.343150 2.409425 2.864465 2.463026 1.507997 7 H 4.510583 3.497910 2.131708 2.798302 4.266272 8 H 1.083953 2.226065 3.345611 3.848898 3.444687 9 H 2.182027 1.104582 2.197003 3.467276 3.745304 10 C 3.620138 2.494068 1.336036 2.501914 3.776243 11 C 4.060613 3.764570 2.508406 1.332990 2.510600 12 H 3.377746 3.749167 3.487087 2.229777 1.108214 13 H 2.160038 3.441854 3.891991 3.325213 2.241487 14 H 4.692525 4.612604 3.501471 2.129453 2.775869 15 O 2.885666 2.676980 2.874469 2.381872 1.447040 16 S 2.675553 1.881061 2.661293 3.075977 2.684329 17 O 2.995192 2.687979 3.889088 4.319865 3.589529 18 H 4.003066 2.770547 2.133399 3.497637 4.626994 19 H 4.745004 4.259750 2.813863 2.131125 3.518082 6 7 8 9 10 6 C 0.000000 7 H 4.844648 0.000000 8 H 2.158301 5.243614 0.000000 9 H 3.361358 3.754139 2.451592 0.000000 10 C 4.155315 1.080752 4.309665 2.674091 0.000000 11 C 3.543259 2.823541 5.034407 4.661528 3.029562 12 H 2.216308 5.008302 4.342624 4.852916 4.684675 13 H 1.079722 5.782180 2.599617 4.317226 5.151781 14 H 3.896785 3.860054 5.668207 5.586675 4.109389 15 O 2.405914 4.669957 3.883215 3.670523 4.073771 16 S 3.010970 4.491420 3.464002 2.490118 3.641232 17 O 3.444721 5.816160 3.422800 2.995216 4.876872 18 H 4.804308 1.800428 4.490963 2.495798 1.079844 19 H 4.434645 2.260559 5.650727 4.988087 2.832240 11 12 13 14 15 11 C 0.000000 12 H 2.706453 0.000000 13 H 4.200705 2.501540 0.000000 14 H 1.081440 2.516971 4.337675 0.000000 15 O 3.417942 2.015331 3.185287 3.739599 0.000000 16 S 4.303912 3.580321 3.959140 4.941838 1.697049 17 O 5.599305 4.386462 4.163704 6.162398 2.613609 18 H 4.107955 5.610679 5.808730 5.188033 4.773015 19 H 1.081612 3.787688 5.129069 1.803659 4.322828 16 17 18 19 16 S 0.000000 17 O 1.456923 0.000000 18 H 3.978466 5.044965 0.000000 19 H 4.966906 6.326399 3.864335 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.539715 -0.134959 1.715837 2 6 0 -0.335026 0.956783 0.716964 3 6 0 1.069245 0.940995 0.171585 4 6 0 1.527250 -0.425945 -0.186714 5 6 0 0.403561 -1.456790 -0.061332 6 6 0 -0.169097 -1.367216 1.330822 7 1 0 2.798672 2.059474 -0.378201 8 1 0 -1.000611 0.111051 2.665578 9 1 0 -0.659311 1.948660 1.079069 10 6 0 1.794775 2.052852 0.022013 11 6 0 2.761691 -0.757647 -0.564856 12 1 0 0.680610 -2.478896 -0.387952 13 1 0 -0.273292 -2.269227 1.915048 14 1 0 3.055708 -1.766589 -0.820009 15 8 0 -0.612488 -1.065824 -1.014596 16 16 0 -1.369744 0.432040 -0.763709 17 8 0 -2.734931 0.271318 -0.280947 18 1 0 1.444699 3.037532 0.293887 19 1 0 3.572688 -0.047027 -0.649639 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6651458 0.9801582 0.8634386 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2025457734 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000640 0.000007 0.000408 Ang= -0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340857666346E-01 A.U. after 13 cycles NFock= 12 Conv=0.52D-08 -V/T= 0.9990 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 -0.000068635 0.000039452 0.000155727 2 6 -0.000087206 -0.000086811 -0.000106536 3 6 0.000181598 0.000070258 -0.000033591 4 6 0.000049090 0.000020808 -0.000074267 5 6 -0.000080356 -0.000117910 -0.000053227 6 6 0.000055773 0.000143005 -0.000201374 7 1 -0.000011016 -0.000014801 0.000003966 8 1 0.000027544 -0.000009342 -0.000039043 9 1 0.000100186 0.000028416 0.000064818 10 6 -0.000127967 -0.000174462 0.000047937 11 6 -0.000112453 0.000092512 -0.000013752 12 1 -0.000112296 0.000107659 -0.000017320 13 1 -0.000031173 -0.000061141 0.000054577 14 1 -0.000011248 0.000005202 0.000034354 15 8 0.000251001 0.000042394 0.000366775 16 16 -0.000585628 -0.000040261 0.000053824 17 8 0.000581203 -0.000014555 -0.000222694 18 1 0.000002692 -0.000024682 -0.000017319 19 1 -0.000021107 -0.000005740 -0.000002853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000585628 RMS 0.000148047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000610173 RMS 0.000087762 Search for a local minimum. Step number 7 out of a maximum of 114 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 1 2 3 4 5 6 7 DE= -1.50D-05 DEPred=-1.22D-05 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 8.4853D-01 6.2173D-02 Trust test= 1.23D+00 RLast= 2.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00884 0.01122 0.01220 0.01339 0.01777 Eigenvalues --- 0.01889 0.02072 0.02935 0.02942 0.02956 Eigenvalues --- 0.03017 0.03217 0.04804 0.05258 0.06502 Eigenvalues --- 0.07424 0.08116 0.10160 0.10356 0.11519 Eigenvalues --- 0.12674 0.15970 0.15999 0.16000 0.16005 Eigenvalues --- 0.16018 0.16106 0.17595 0.20210 0.20741 Eigenvalues --- 0.24864 0.25022 0.26289 0.28466 0.30001 Eigenvalues --- 0.30549 0.31030 0.32810 0.33190 0.33635 Eigenvalues --- 0.35572 0.35765 0.35812 0.35900 0.35973 Eigenvalues --- 0.36058 0.38363 0.53459 0.58664 0.64462 Eigenvalues --- 0.94538 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.38315909D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18191 -0.09580 -0.20068 0.11457 Iteration 1 RMS(Cart)= 0.00161706 RMS(Int)= 0.00000731 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000720 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82294 -0.00001 -0.00009 0.00005 -0.00004 2.82290 R2 2.53819 0.00000 -0.00010 0.00015 0.00004 2.53823 R3 2.04838 -0.00005 -0.00003 -0.00013 -0.00016 2.04822 R4 2.84695 -0.00001 0.00004 0.00021 0.00026 2.84721 R5 2.08736 0.00002 0.00023 -0.00003 0.00020 2.08755 R6 3.55469 0.00005 -0.00053 0.00016 -0.00037 3.55432 R7 2.80716 -0.00012 -0.00006 -0.00023 -0.00028 2.80688 R8 2.52474 -0.00025 -0.00010 -0.00031 -0.00041 2.52434 R9 2.89137 -0.00003 -0.00043 0.00023 -0.00020 2.89116 R10 2.51899 -0.00016 -0.00010 -0.00010 -0.00020 2.51878 R11 2.84970 -0.00009 -0.00086 0.00065 -0.00021 2.84949 R12 2.09422 -0.00012 -0.00053 0.00008 -0.00045 2.09377 R13 2.73451 -0.00036 0.00044 -0.00111 -0.00067 2.73384 R14 2.04038 0.00008 0.00005 0.00022 0.00027 2.04065 R15 2.04232 -0.00001 0.00001 -0.00003 -0.00002 2.04231 R16 2.04061 -0.00003 -0.00001 -0.00007 -0.00008 2.04053 R17 2.04362 -0.00002 -0.00004 -0.00001 -0.00005 2.04357 R18 2.04395 -0.00002 -0.00002 -0.00003 -0.00005 2.04390 R19 3.20696 -0.00011 -0.00109 0.00076 -0.00034 3.20662 R20 2.75319 -0.00061 -0.00085 -0.00015 -0.00100 2.75219 A1 2.02752 -0.00006 -0.00028 -0.00021 -0.00049 2.02704 A2 2.06948 0.00004 0.00012 0.00012 0.00024 2.06971 A3 2.18548 0.00003 0.00016 0.00010 0.00026 2.18574 A4 1.94134 0.00002 0.00002 -0.00022 -0.00021 1.94113 A5 1.97886 -0.00004 -0.00024 -0.00015 -0.00040 1.97846 A6 1.82047 0.00004 0.00012 0.00016 0.00029 1.82076 A7 1.98421 -0.00001 -0.00060 -0.00034 -0.00094 1.98327 A8 1.79759 -0.00006 0.00015 0.00009 0.00025 1.79784 A9 1.92522 0.00006 0.00068 0.00056 0.00124 1.92646 A10 1.96530 0.00002 -0.00003 0.00034 0.00031 1.96561 A11 2.13885 -0.00002 -0.00012 -0.00016 -0.00028 2.13857 A12 2.17896 0.00000 0.00015 -0.00018 -0.00003 2.17893 A13 1.95386 -0.00002 0.00001 -0.00016 -0.00015 1.95371 A14 2.19313 -0.00005 -0.00011 -0.00012 -0.00022 2.19291 A15 2.13615 0.00007 0.00010 0.00028 0.00038 2.13653 A16 1.89075 0.00004 0.00060 -0.00002 0.00059 1.89134 A17 1.99724 0.00003 0.00093 -0.00012 0.00082 1.99806 A18 1.85424 -0.00007 -0.00160 0.00013 -0.00149 1.85275 A19 2.00623 0.00002 0.00007 0.00029 0.00037 2.00660 A20 1.90231 -0.00001 0.00009 0.00004 0.00014 1.90245 A21 1.80346 -0.00002 -0.00037 -0.00033 -0.00071 1.80275 A22 2.00855 0.00003 0.00033 0.00012 0.00045 2.00900 A23 2.19531 -0.00005 -0.00003 -0.00034 -0.00037 2.19494 A24 2.07893 0.00002 -0.00030 0.00021 -0.00009 2.07884 A25 2.15434 -0.00002 -0.00004 -0.00008 -0.00011 2.15423 A26 2.15871 0.00000 0.00002 0.00004 0.00006 2.15877 A27 1.97011 0.00001 0.00002 0.00004 0.00006 1.97017 A28 2.15420 -0.00001 -0.00001 -0.00008 -0.00008 2.15411 A29 2.15690 0.00000 -0.00001 0.00002 0.00001 2.15691 A30 1.97209 0.00001 0.00002 0.00006 0.00008 1.97217 A31 2.04249 0.00018 0.00082 0.00011 0.00094 2.04343 A32 1.68820 -0.00013 -0.00051 -0.00015 -0.00065 1.68756 A33 1.86020 0.00007 0.00088 0.00028 0.00114 1.86135 A34 1.94953 -0.00006 -0.00120 -0.00090 -0.00208 1.94745 D1 -0.88425 0.00000 -0.00028 0.00014 -0.00014 -0.88439 D2 3.13689 0.00004 0.00075 0.00095 0.00169 3.13858 D3 1.04199 -0.00004 -0.00003 0.00024 0.00022 1.04220 D4 2.29556 0.00001 -0.00030 -0.00010 -0.00040 2.29516 D5 0.03352 0.00005 0.00073 0.00070 0.00143 0.03495 D6 -2.06138 -0.00003 -0.00005 -0.00001 -0.00005 -2.06143 D7 0.00205 0.00002 0.00062 -0.00057 0.00006 0.00211 D8 -3.10917 0.00003 0.00048 -0.00001 0.00047 -3.10870 D9 3.10255 0.00001 0.00064 -0.00031 0.00034 3.10289 D10 -0.00867 0.00002 0.00050 0.00025 0.00075 -0.00792 D11 0.78593 0.00003 0.00034 0.00106 0.00139 0.78732 D12 -2.36896 0.00002 0.00040 0.00105 0.00145 -2.36751 D13 3.04515 -0.00003 -0.00050 0.00035 -0.00015 3.04500 D14 -0.10975 -0.00003 -0.00044 0.00035 -0.00009 -0.10984 D15 -1.15495 0.00001 0.00011 0.00091 0.00102 -1.15394 D16 1.97334 0.00000 0.00018 0.00091 0.00108 1.97442 D17 -1.00732 0.00001 -0.00103 0.00023 -0.00082 -1.00814 D18 1.00087 -0.00008 -0.00227 -0.00072 -0.00300 0.99787 D19 1.02172 0.00002 -0.00090 0.00008 -0.00083 1.02089 D20 3.02991 -0.00008 -0.00214 -0.00087 -0.00302 3.02689 D21 -3.13794 0.00000 -0.00117 0.00001 -0.00118 -3.13912 D22 -1.12975 -0.00009 -0.00241 -0.00094 -0.00336 -1.13311 D23 0.11293 -0.00004 -0.00069 -0.00119 -0.00187 0.11106 D24 -3.01875 -0.00004 -0.00141 -0.00127 -0.00268 -3.02142 D25 -3.01500 -0.00003 -0.00075 -0.00118 -0.00194 -3.01694 D26 0.13651 -0.00003 -0.00148 -0.00127 -0.00274 0.13377 D27 -3.12880 0.00000 0.00001 -0.00019 -0.00019 -3.12900 D28 0.02079 0.00000 -0.00021 -0.00010 -0.00031 0.02048 D29 -0.00218 -0.00001 0.00007 -0.00020 -0.00012 -0.00230 D30 -3.13577 -0.00001 -0.00014 -0.00010 -0.00023 -3.13600 D31 -0.95024 0.00004 0.00084 0.00078 0.00162 -0.94861 D32 3.06947 -0.00004 -0.00055 0.00049 -0.00005 3.06942 D33 1.09140 0.00002 0.00041 0.00088 0.00130 1.09270 D34 2.18181 0.00004 0.00154 0.00086 0.00239 2.18420 D35 -0.08166 -0.00004 0.00014 0.00057 0.00072 -0.08095 D36 -2.05974 0.00001 0.00110 0.00096 0.00207 -2.05766 D37 -3.13936 -0.00002 0.00023 -0.00058 -0.00035 -3.13971 D38 0.00097 -0.00001 0.00054 -0.00037 0.00016 0.00113 D39 0.01312 -0.00002 -0.00056 -0.00067 -0.00123 0.01190 D40 -3.12973 0.00000 -0.00026 -0.00046 -0.00072 -3.13045 D41 0.91347 -0.00003 -0.00075 0.00037 -0.00038 0.91309 D42 -2.25633 -0.00004 -0.00060 -0.00016 -0.00077 -2.25709 D43 -3.11125 0.00006 0.00114 0.00042 0.00156 -3.10969 D44 0.00214 0.00005 0.00128 -0.00011 0.00117 0.00331 D45 -1.09698 0.00004 0.00078 0.00021 0.00099 -1.09599 D46 2.01641 0.00003 0.00092 -0.00032 0.00060 2.01701 D47 -1.10790 -0.00002 -0.00187 0.00035 -0.00150 -1.10940 D48 0.92600 -0.00001 -0.00196 0.00041 -0.00154 0.92446 D49 3.06724 -0.00001 -0.00204 0.00059 -0.00143 3.06581 D50 0.06769 -0.00001 0.00185 -0.00068 0.00118 0.06887 D51 -1.86732 -0.00002 0.00147 -0.00067 0.00079 -1.86653 Item Value Threshold Converged? Maximum Force 0.000610 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.007265 0.001800 NO RMS Displacement 0.001617 0.001200 NO Predicted change in Energy=-1.810391D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460155 -0.342214 1.709066 2 6 0 -0.286143 0.870023 0.853683 3 6 0 1.114837 0.954256 0.305742 4 6 0 1.600319 -0.345807 -0.223764 5 6 0 0.500859 -1.409713 -0.223160 6 6 0 -0.064658 -1.507725 1.171221 7 1 0 2.815958 2.171308 -0.104151 8 1 0 -0.919955 -0.227449 2.683843 9 1 0 -0.628539 1.801400 1.339101 10 6 0 1.814896 2.091896 0.295316 11 6 0 2.838569 -0.598245 -0.647538 12 1 0 0.796978 -2.376224 -0.676795 13 1 0 -0.145425 -2.477972 1.638351 14 1 0 3.153203 -1.560128 -1.028641 15 8 0 -0.528919 -0.924859 -1.116114 16 16 0 -1.318599 0.511453 -0.677042 17 8 0 -2.675900 0.256678 -0.214541 18 1 0 1.445091 3.026356 0.690288 19 1 0 3.632482 0.136283 -0.646968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493814 0.000000 3 C 2.476036 1.506678 0.000000 4 C 2.825137 2.489553 1.485339 0.000000 5 C 2.407613 2.641242 2.499011 1.529937 0.000000 6 C 1.343172 2.409061 2.863846 2.463369 1.507885 7 H 4.509819 3.497688 2.131441 2.797848 4.265860 8 H 1.083871 2.226129 3.345469 3.849671 3.444869 9 H 2.181813 1.104685 2.196553 3.467110 3.745324 10 C 3.619315 2.493815 1.335821 2.501576 3.775815 11 C 4.062107 3.764745 2.508038 1.332881 2.510670 12 H 3.377856 3.748817 3.486905 2.230064 1.107977 13 H 2.159981 3.441595 3.891567 3.325841 2.241447 14 H 4.694115 4.612795 3.501091 2.129284 2.776032 15 O 2.885455 2.675938 2.873096 2.380177 1.446683 16 S 2.675666 1.880866 2.661494 3.075783 2.684645 17 O 2.994739 2.688537 3.889344 4.318463 3.587302 18 H 4.001891 2.770134 2.133200 3.497295 4.626518 19 H 4.746529 4.259806 2.813409 2.131009 3.518064 6 7 8 9 10 6 C 0.000000 7 H 4.843533 0.000000 8 H 2.158393 5.242518 0.000000 9 H 3.361020 3.752915 2.451425 0.000000 10 C 4.154180 1.080743 4.308577 2.672873 0.000000 11 C 3.544541 2.822446 5.036079 4.661102 3.028818 12 H 2.216274 5.008418 4.342692 4.852677 4.684576 13 H 1.079867 5.781168 2.599577 4.316941 5.150757 14 H 3.898304 3.859019 5.670025 5.586380 4.108674 15 O 2.405655 4.668889 3.883164 3.670218 4.072642 16 S 3.010902 4.491980 3.464165 2.490980 3.641713 17 O 3.442679 5.817087 3.423208 2.998610 4.878036 18 H 4.802971 1.800422 4.489426 2.494276 1.079803 19 H 4.435924 2.258913 5.652546 4.987322 2.831243 11 12 13 14 15 11 C 0.000000 12 H 2.707427 0.000000 13 H 4.202723 2.501674 0.000000 14 H 1.081412 2.518255 4.340073 0.000000 15 O 3.415584 2.014314 3.185327 3.737544 0.000000 16 S 4.302830 3.579713 3.959046 4.940859 1.696872 17 O 5.597120 4.382549 4.161109 6.159707 2.611206 18 H 4.107224 5.610422 5.807425 5.187311 4.771991 19 H 1.081586 3.788623 5.131237 1.803660 4.320113 16 17 18 19 16 S 0.000000 17 O 1.456394 0.000000 18 H 3.978984 5.047019 0.000000 19 H 4.965366 6.324332 3.863348 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540755 -0.131775 1.716265 2 6 0 -0.334657 0.958144 0.715724 3 6 0 1.070089 0.940089 0.171260 4 6 0 1.526706 -0.427356 -0.186269 5 6 0 0.402335 -1.457041 -0.058799 6 6 0 -0.170874 -1.364770 1.332831 7 1 0 2.801202 2.056005 -0.377394 8 1 0 -1.001568 0.115973 2.665501 9 1 0 -0.656795 1.951093 1.077121 10 6 0 1.796962 2.050846 0.021956 11 6 0 2.760294 -0.759826 -0.566134 12 1 0 0.677251 -2.479744 -0.384547 13 1 0 -0.276476 -2.265986 1.918297 14 1 0 3.053541 -1.769188 -0.820391 15 8 0 -0.612106 -1.065508 -1.013002 16 16 0 -1.369244 0.432613 -0.764513 17 8 0 -2.734029 0.269724 -0.282938 18 1 0 1.447854 3.036038 0.293054 19 1 0 3.571391 -0.049603 -0.652920 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6654399 0.9802315 0.8638236 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2317044821 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000499 0.000105 0.000335 Ang= 0.07 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340878704771E-01 A.U. after 11 cycles NFock= 10 Conv=0.91D-08 -V/T= 0.9990 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 -0.000001890 -0.000015003 0.000039271 2 6 -0.000028080 0.000048865 0.000023051 3 6 -0.000050290 -0.000058078 -0.000022391 4 6 0.000067519 -0.000020137 0.000040070 5 6 -0.000070899 -0.000011231 -0.000018182 6 6 0.000017904 0.000021749 -0.000051120 7 1 0.000010494 0.000006237 0.000002495 8 1 0.000007148 -0.000014338 -0.000025023 9 1 0.000028443 -0.000008960 -0.000009154 10 6 0.000024291 0.000062047 0.000031230 11 6 0.000023616 0.000014259 -0.000021022 12 1 0.000008415 -0.000012005 0.000000673 13 1 -0.000006512 -0.000013841 0.000028157 14 1 -0.000000822 -0.000005692 0.000007925 15 8 0.000015833 -0.000010376 0.000042265 16 16 -0.000157195 -0.000005646 -0.000016170 17 8 0.000108489 0.000015332 -0.000032367 18 1 0.000007614 0.000004535 -0.000003706 19 1 -0.000004078 0.000002283 -0.000016000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157195 RMS 0.000036964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000114067 RMS 0.000019595 Search for a local minimum. Step number 8 out of a maximum of 114 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 1 2 3 4 5 6 7 8 DE= -2.10D-06 DEPred=-1.81D-06 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 8.4853D-01 3.2222D-02 Trust test= 1.16D+00 RLast= 1.07D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00822 0.01098 0.01216 0.01339 0.01764 Eigenvalues --- 0.01923 0.02061 0.02927 0.02943 0.02964 Eigenvalues --- 0.03003 0.03157 0.04790 0.05314 0.06517 Eigenvalues --- 0.07422 0.08236 0.10078 0.10331 0.11608 Eigenvalues --- 0.12686 0.15963 0.15998 0.16000 0.16008 Eigenvalues --- 0.16028 0.16065 0.17661 0.20014 0.20800 Eigenvalues --- 0.24503 0.24888 0.25124 0.28117 0.30005 Eigenvalues --- 0.30577 0.31154 0.32833 0.33355 0.33628 Eigenvalues --- 0.35670 0.35750 0.35808 0.35876 0.35950 Eigenvalues --- 0.36048 0.39513 0.53507 0.59189 0.67234 Eigenvalues --- 0.91082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.65007728D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09812 -0.05222 -0.10539 0.06684 -0.00734 Iteration 1 RMS(Cart)= 0.00071741 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000027 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82290 0.00002 0.00006 -0.00002 0.00005 2.82295 R2 2.53823 -0.00001 0.00008 -0.00010 -0.00002 2.53821 R3 2.04822 -0.00003 -0.00001 -0.00008 -0.00009 2.04813 R4 2.84721 0.00001 0.00012 -0.00006 0.00005 2.84726 R5 2.08755 -0.00002 0.00003 -0.00009 -0.00006 2.08749 R6 3.55432 0.00005 0.00022 -0.00004 0.00018 3.55450 R7 2.80688 0.00003 0.00009 -0.00002 0.00006 2.80695 R8 2.52434 0.00008 0.00004 0.00007 0.00011 2.52445 R9 2.89116 0.00006 0.00008 0.00005 0.00013 2.89130 R10 2.51878 0.00002 0.00006 -0.00004 0.00001 2.51879 R11 2.84949 -0.00002 -0.00003 -0.00012 -0.00014 2.84935 R12 2.09377 0.00001 -0.00005 0.00005 -0.00001 2.09377 R13 2.73384 -0.00001 -0.00003 -0.00001 -0.00004 2.73379 R14 2.04065 0.00003 0.00006 0.00003 0.00009 2.04074 R15 2.04231 0.00001 0.00001 0.00002 0.00002 2.04233 R16 2.04053 0.00000 0.00000 -0.00001 -0.00001 2.04052 R17 2.04357 0.00000 0.00000 0.00000 0.00000 2.04357 R18 2.04390 0.00000 0.00000 -0.00001 -0.00001 2.04389 R19 3.20662 0.00002 -0.00023 0.00016 -0.00008 3.20655 R20 2.75219 -0.00011 -0.00012 -0.00008 -0.00021 2.75198 A1 2.02704 0.00000 -0.00006 0.00003 -0.00002 2.02701 A2 2.06971 0.00001 0.00005 0.00004 0.00009 2.06980 A3 2.18574 -0.00001 0.00000 -0.00007 -0.00006 2.18568 A4 1.94113 -0.00001 -0.00003 -0.00013 -0.00017 1.94097 A5 1.97846 0.00001 -0.00001 0.00006 0.00005 1.97851 A6 1.82076 -0.00001 -0.00004 0.00003 -0.00001 1.82075 A7 1.98327 -0.00001 -0.00013 -0.00012 -0.00024 1.98303 A8 1.79784 0.00002 0.00008 0.00012 0.00020 1.79805 A9 1.92646 0.00000 0.00016 0.00006 0.00022 1.92668 A10 1.96561 0.00001 0.00005 0.00006 0.00012 1.96572 A11 2.13857 -0.00002 -0.00004 -0.00009 -0.00013 2.13843 A12 2.17893 0.00001 -0.00001 0.00003 0.00002 2.17895 A13 1.95371 -0.00002 -0.00006 -0.00006 -0.00011 1.95360 A14 2.19291 0.00001 0.00000 0.00002 0.00002 2.19293 A15 2.13653 0.00002 0.00006 0.00004 0.00010 2.13663 A16 1.89134 0.00000 0.00009 -0.00005 0.00005 1.89139 A17 1.99806 -0.00001 0.00014 -0.00011 0.00004 1.99809 A18 1.85275 0.00001 -0.00023 0.00012 -0.00010 1.85265 A19 2.00660 0.00000 0.00006 -0.00005 0.00001 2.00661 A20 1.90245 -0.00001 -0.00001 -0.00002 -0.00004 1.90241 A21 1.80275 0.00001 -0.00010 0.00013 0.00003 1.80279 A22 2.00900 0.00001 0.00006 0.00001 0.00007 2.00907 A23 2.19494 -0.00002 -0.00007 -0.00010 -0.00018 2.19477 A24 2.07884 0.00002 0.00001 0.00010 0.00011 2.07895 A25 2.15423 0.00000 0.00000 0.00001 0.00001 2.15424 A26 2.15877 0.00001 0.00002 0.00004 0.00006 2.15883 A27 1.97017 -0.00001 -0.00002 -0.00005 -0.00007 1.97010 A28 2.15411 -0.00001 0.00000 -0.00005 -0.00005 2.15406 A29 2.15691 0.00001 0.00001 0.00002 0.00003 2.15694 A30 1.97217 0.00000 -0.00001 0.00003 0.00002 1.97218 A31 2.04343 0.00003 0.00028 0.00000 0.00027 2.04371 A32 1.68756 -0.00003 -0.00015 -0.00004 -0.00019 1.68737 A33 1.86135 0.00000 -0.00002 0.00003 0.00001 1.86136 A34 1.94745 0.00000 -0.00004 -0.00011 -0.00015 1.94730 D1 -0.88439 -0.00001 -0.00003 0.00004 0.00001 -0.88438 D2 3.13858 0.00001 0.00019 0.00027 0.00046 3.13904 D3 1.04220 0.00000 0.00003 0.00014 0.00017 1.04237 D4 2.29516 -0.00001 -0.00001 -0.00001 -0.00002 2.29514 D5 0.03495 0.00001 0.00021 0.00021 0.00042 0.03537 D6 -2.06143 0.00001 0.00004 0.00009 0.00013 -2.06129 D7 0.00211 0.00000 0.00004 -0.00022 -0.00018 0.00193 D8 -3.10870 0.00000 0.00007 -0.00015 -0.00008 -3.10878 D9 3.10289 0.00000 0.00002 -0.00016 -0.00014 3.10275 D10 -0.00792 0.00000 0.00005 -0.00009 -0.00004 -0.00796 D11 0.78732 0.00000 0.00014 0.00023 0.00037 0.78769 D12 -2.36751 0.00001 0.00025 0.00071 0.00096 -2.36655 D13 3.04500 -0.00001 -0.00002 0.00010 0.00008 3.04508 D14 -0.10984 0.00000 0.00009 0.00058 0.00067 -0.10917 D15 -1.15394 0.00000 0.00016 0.00018 0.00035 -1.15359 D16 1.97442 0.00001 0.00028 0.00066 0.00094 1.97535 D17 -1.00814 0.00001 -0.00020 0.00020 0.00000 -1.00815 D18 0.99787 0.00000 -0.00031 0.00008 -0.00023 0.99763 D19 1.02089 0.00000 -0.00023 0.00011 -0.00011 1.02077 D20 3.02689 -0.00001 -0.00034 -0.00001 -0.00034 3.02655 D21 -3.13912 0.00000 -0.00025 0.00008 -0.00017 -3.13929 D22 -1.13311 -0.00001 -0.00036 -0.00005 -0.00040 -1.13351 D23 0.11106 -0.00001 -0.00020 -0.00031 -0.00051 0.11054 D24 -3.02142 -0.00002 -0.00047 -0.00084 -0.00131 -3.02273 D25 -3.01694 -0.00001 -0.00032 -0.00080 -0.00112 -3.01806 D26 0.13377 -0.00002 -0.00059 -0.00133 -0.00192 0.13186 D27 -3.12900 -0.00001 -0.00012 -0.00037 -0.00049 -3.12949 D28 0.02048 0.00000 -0.00007 -0.00034 -0.00042 0.02006 D29 -0.00230 0.00000 0.00001 0.00017 0.00018 -0.00212 D30 -3.13600 0.00000 0.00006 0.00019 0.00025 -3.13575 D31 -0.94861 0.00000 0.00017 0.00012 0.00029 -0.94832 D32 3.06942 0.00000 -0.00011 0.00032 0.00021 3.06963 D33 1.09270 -0.00001 0.00009 0.00013 0.00022 1.09292 D34 2.18420 0.00001 0.00043 0.00063 0.00106 2.18526 D35 -0.08095 0.00001 0.00015 0.00083 0.00098 -0.07997 D36 -2.05766 0.00000 0.00034 0.00065 0.00099 -2.05668 D37 -3.13971 0.00000 0.00005 0.00004 0.00010 -3.13961 D38 0.00113 -0.00001 -0.00002 -0.00005 -0.00007 0.00105 D39 0.01190 -0.00001 -0.00024 -0.00054 -0.00078 0.01112 D40 -3.13045 -0.00002 -0.00031 -0.00063 -0.00095 -3.13140 D41 0.91309 0.00001 -0.00005 0.00020 0.00015 0.91324 D42 -2.25709 0.00001 -0.00008 0.00013 0.00006 -2.25704 D43 -3.10969 0.00000 0.00028 -0.00003 0.00025 -3.10944 D44 0.00331 0.00000 0.00025 -0.00010 0.00015 0.00346 D45 -1.09599 0.00000 0.00018 0.00009 0.00027 -1.09572 D46 2.01701 0.00000 0.00015 0.00002 0.00017 2.01718 D47 -1.10940 0.00000 -0.00032 0.00024 -0.00008 -1.10948 D48 0.92446 0.00000 -0.00034 0.00025 -0.00010 0.92436 D49 3.06581 0.00000 -0.00033 0.00025 -0.00009 3.06572 D50 0.06887 0.00000 0.00032 -0.00030 0.00002 0.06889 D51 -1.86653 0.00001 0.00042 -0.00029 0.00014 -1.86639 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.003592 0.001800 NO RMS Displacement 0.000717 0.001200 YES Predicted change in Energy=-1.300220D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460409 -0.341896 1.708986 2 6 0 -0.286353 0.870139 0.853281 3 6 0 1.114823 0.954169 0.305734 4 6 0 1.600425 -0.345917 -0.223701 5 6 0 0.500950 -1.409907 -0.222758 6 6 0 -0.064634 -1.507487 1.171546 7 1 0 2.816567 2.171016 -0.102542 8 1 0 -0.920386 -0.227002 2.683609 9 1 0 -0.628533 1.801676 1.338473 10 6 0 1.815194 2.091694 0.296198 11 6 0 2.838428 -0.598016 -0.648419 12 1 0 0.797053 -2.376554 -0.676102 13 1 0 -0.145391 -2.477573 1.639120 14 1 0 3.153056 -1.559913 -1.029493 15 8 0 -0.528759 -0.925243 -1.115856 16 16 0 -1.318713 0.511094 -0.677512 17 8 0 -2.675880 0.256096 -0.215083 18 1 0 1.445417 3.026113 0.691282 19 1 0 3.632045 0.136823 -0.648869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493839 0.000000 3 C 2.475936 1.506707 0.000000 4 C 2.825302 2.489701 1.485373 0.000000 5 C 2.407591 2.641272 2.499001 1.530007 0.000000 6 C 1.343162 2.409058 2.863652 2.463408 1.507810 7 H 4.509427 3.497712 2.131510 2.797970 4.266093 8 H 1.083821 2.226167 3.345375 3.849815 3.444768 9 H 2.181845 1.104654 2.196386 3.467102 3.745323 10 C 3.618937 2.493800 1.335879 2.501673 3.775946 11 C 4.062669 3.764949 2.508087 1.332888 2.510809 12 H 3.377824 3.748840 3.486932 2.230148 1.107973 13 H 2.159916 3.441597 3.891390 3.325948 2.241485 14 H 4.694674 4.612974 3.501119 2.129261 2.776147 15 O 2.885256 2.675754 2.873060 2.380123 1.446660 16 S 2.675753 1.880959 2.661801 3.076000 2.684813 17 O 2.994653 2.688548 3.889471 4.318480 3.587181 18 H 4.001422 2.770107 2.133282 3.497400 4.626637 19 H 4.747298 4.260053 2.813490 2.131030 3.518196 6 7 8 9 10 6 C 0.000000 7 H 4.843140 0.000000 8 H 2.158307 5.241941 0.000000 9 H 3.361013 3.752552 2.451552 0.000000 10 C 4.153805 1.080755 4.308072 2.672499 0.000000 11 C 3.545021 2.822410 5.036739 4.661124 3.028836 12 H 2.216210 5.008773 4.342560 4.852671 4.684786 13 H 1.079914 5.780654 2.599355 4.316919 5.150295 14 H 3.898827 3.859054 5.670688 5.586409 4.108718 15 O 2.405542 4.669565 3.882892 3.670119 4.073073 16 S 3.011047 4.492936 3.464187 2.491214 3.642497 17 O 3.442611 5.817779 3.423092 2.998997 4.878583 18 H 4.802545 1.800389 4.488780 2.493866 1.079799 19 H 4.436564 2.258633 5.653531 4.987363 2.831187 11 12 13 14 15 11 C 0.000000 12 H 2.707614 0.000000 13 H 4.203420 2.501731 0.000000 14 H 1.081413 2.518439 4.340892 0.000000 15 O 3.415190 2.014316 3.185372 3.737116 0.000000 16 S 4.302649 3.579802 3.959243 4.940615 1.696831 17 O 5.596863 4.382311 4.161056 6.159354 2.610953 18 H 4.107261 5.610608 5.806860 5.187363 4.772456 19 H 1.081581 3.788797 5.132152 1.803668 4.319532 16 17 18 19 16 S 0.000000 17 O 1.456285 0.000000 18 H 3.979866 5.047730 0.000000 19 H 4.964967 6.323947 3.863334 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.540912 -0.130409 1.716308 2 6 0 -0.334585 0.958753 0.714954 3 6 0 1.070313 0.939967 0.170828 4 6 0 1.526712 -0.427766 -0.186017 5 6 0 0.402095 -1.457174 -0.057651 6 6 0 -0.171062 -1.363702 1.333840 7 1 0 2.802259 2.055218 -0.376819 8 1 0 -1.001782 0.118000 2.665287 9 1 0 -0.656253 1.952070 1.075663 10 6 0 1.797737 2.050479 0.021861 11 6 0 2.759965 -0.760475 -0.566785 12 1 0 0.676736 -2.480190 -0.382634 13 1 0 -0.276823 -2.264405 1.920152 14 1 0 3.052959 -1.770033 -0.820558 15 8 0 -0.612252 -1.066061 -1.012092 16 16 0 -1.369299 0.432288 -0.764982 17 8 0 -2.733962 0.269703 -0.283288 18 1 0 1.448898 3.035850 0.292637 19 1 0 3.570936 -0.050292 -0.655006 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653989 0.9801439 0.8638188 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2302809769 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000271 -0.000002 0.000083 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880311861E-01 A.U. after 9 cycles NFock= 8 Conv=0.91D-08 -V/T= 0.9990 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 0.000002273 0.000011581 0.000013206 2 6 -0.000008912 0.000031605 0.000003578 3 6 0.000001106 -0.000016408 0.000000563 4 6 0.000018008 0.000008376 -0.000002070 5 6 -0.000020734 0.000017036 -0.000009787 6 6 -0.000001601 -0.000018556 -0.000007609 7 1 0.000000140 0.000001482 -0.000000119 8 1 -0.000002322 -0.000002283 -0.000004293 9 1 0.000000533 -0.000005883 -0.000010270 10 6 0.000001073 -0.000002255 0.000019465 11 6 -0.000001371 0.000007659 -0.000016700 12 1 0.000011890 -0.000008808 -0.000003332 13 1 -0.000000476 -0.000002414 0.000011463 14 1 0.000001201 -0.000005261 0.000006785 15 8 0.000014150 -0.000026844 -0.000009970 16 16 -0.000028187 0.000001038 0.000020742 17 8 0.000013222 0.000011397 -0.000005508 18 1 0.000001166 -0.000000577 -0.000005387 19 1 -0.000001160 -0.000000886 -0.000000756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031605 RMS 0.000011277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026053 RMS 0.000005743 Search for a local minimum. Step number 9 out of a maximum of 114 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 1 2 3 4 5 6 7 8 9 DE= -1.61D-07 DEPred=-1.30D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 4.05D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00543 0.01152 0.01205 0.01339 0.01763 Eigenvalues --- 0.01942 0.02143 0.02856 0.02942 0.02950 Eigenvalues --- 0.03078 0.03258 0.04927 0.05310 0.06503 Eigenvalues --- 0.07403 0.08150 0.10041 0.10685 0.11401 Eigenvalues --- 0.12751 0.15748 0.15984 0.15999 0.16000 Eigenvalues --- 0.16013 0.16056 0.17633 0.20377 0.21062 Eigenvalues --- 0.24073 0.24931 0.25203 0.28534 0.30428 Eigenvalues --- 0.30852 0.31215 0.32888 0.33440 0.33935 Eigenvalues --- 0.35569 0.35759 0.35800 0.35864 0.35953 Eigenvalues --- 0.36068 0.39489 0.53942 0.59716 0.68873 Eigenvalues --- 0.90397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.09558476D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.34871 -0.32937 -0.04359 0.03520 -0.01094 Iteration 1 RMS(Cart)= 0.00061412 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82295 0.00001 -0.00001 0.00003 0.00002 2.82297 R2 2.53821 0.00002 -0.00002 0.00006 0.00004 2.53825 R3 2.04813 0.00000 -0.00004 0.00000 -0.00003 2.04809 R4 2.84726 0.00001 -0.00002 0.00005 0.00003 2.84729 R5 2.08749 -0.00001 -0.00004 -0.00001 -0.00004 2.08745 R6 3.55450 0.00000 0.00008 -0.00004 0.00004 3.55454 R7 2.80695 0.00000 -0.00001 0.00002 0.00001 2.80696 R8 2.52445 0.00000 0.00001 0.00001 0.00002 2.52446 R9 2.89130 0.00001 0.00003 0.00004 0.00007 2.89137 R10 2.51879 0.00000 -0.00002 0.00002 0.00000 2.51880 R11 2.84935 0.00001 -0.00003 0.00005 0.00002 2.84937 R12 2.09377 0.00001 0.00001 0.00003 0.00003 2.09380 R13 2.73379 0.00000 -0.00006 -0.00004 -0.00009 2.73370 R14 2.04074 0.00001 0.00003 0.00002 0.00005 2.04079 R15 2.04233 0.00000 0.00000 0.00000 0.00001 2.04234 R16 2.04052 0.00000 -0.00001 -0.00001 -0.00001 2.04051 R17 2.04357 0.00000 0.00000 0.00001 0.00001 2.04358 R18 2.04389 0.00000 -0.00001 0.00000 -0.00001 2.04388 R19 3.20655 0.00003 -0.00002 0.00009 0.00007 3.20662 R20 2.75198 -0.00002 -0.00005 -0.00003 -0.00008 2.75190 A1 2.02701 0.00000 0.00000 -0.00001 -0.00001 2.02700 A2 2.06980 0.00000 0.00003 0.00000 0.00003 2.06983 A3 2.18568 0.00000 -0.00002 0.00001 -0.00002 2.18566 A4 1.94097 -0.00001 -0.00006 -0.00011 -0.00017 1.94079 A5 1.97851 0.00000 0.00003 0.00003 0.00006 1.97857 A6 1.82075 0.00000 -0.00002 0.00000 -0.00002 1.82073 A7 1.98303 0.00000 -0.00007 0.00002 -0.00005 1.98298 A8 1.79805 0.00001 0.00007 0.00009 0.00016 1.79821 A9 1.92668 0.00000 0.00006 -0.00002 0.00004 1.92671 A10 1.96572 0.00001 0.00005 0.00004 0.00009 1.96581 A11 2.13843 -0.00001 -0.00005 -0.00004 -0.00008 2.13835 A12 2.17895 0.00000 0.00000 0.00000 0.00000 2.17895 A13 1.95360 0.00000 -0.00004 0.00001 -0.00003 1.95357 A14 2.19293 0.00001 0.00000 0.00002 0.00002 2.19295 A15 2.13663 0.00000 0.00003 -0.00003 0.00001 2.13664 A16 1.89139 0.00000 0.00000 0.00010 0.00010 1.89149 A17 1.99809 -0.00001 -0.00001 -0.00007 -0.00009 1.99801 A18 1.85265 0.00001 -0.00001 -0.00004 -0.00005 1.85260 A19 2.00661 0.00000 0.00001 -0.00001 0.00001 2.00662 A20 1.90241 0.00000 -0.00001 -0.00001 -0.00002 1.90239 A21 1.80279 0.00000 0.00001 0.00002 0.00004 1.80282 A22 2.00907 0.00000 0.00002 0.00001 0.00003 2.00910 A23 2.19477 -0.00001 -0.00007 -0.00004 -0.00011 2.19465 A24 2.07895 0.00001 0.00005 0.00003 0.00008 2.07903 A25 2.15424 0.00000 0.00000 0.00000 0.00000 2.15424 A26 2.15883 0.00000 0.00002 0.00001 0.00003 2.15885 A27 1.97010 0.00000 -0.00002 -0.00002 -0.00003 1.97007 A28 2.15406 0.00000 -0.00002 -0.00001 -0.00003 2.15403 A29 2.15694 0.00000 0.00001 0.00001 0.00002 2.15696 A30 1.97218 0.00000 0.00001 0.00000 0.00001 1.97220 A31 2.04371 0.00000 0.00008 -0.00009 -0.00001 2.04370 A32 1.68737 0.00000 -0.00006 0.00008 0.00002 1.68739 A33 1.86136 0.00000 -0.00004 0.00005 0.00002 1.86138 A34 1.94730 0.00001 0.00000 0.00002 0.00002 1.94732 D1 -0.88438 0.00000 0.00003 -0.00005 -0.00003 -0.88440 D2 3.13904 0.00000 0.00016 -0.00001 0.00014 3.13918 D3 1.04237 0.00000 0.00008 0.00000 0.00008 1.04246 D4 2.29514 0.00000 0.00000 -0.00004 -0.00004 2.29510 D5 0.03537 0.00000 0.00013 0.00000 0.00013 0.03550 D6 -2.06129 0.00000 0.00005 0.00002 0.00007 -2.06122 D7 0.00193 0.00000 -0.00010 -0.00009 -0.00019 0.00174 D8 -3.10878 0.00000 -0.00005 -0.00012 -0.00017 -3.10895 D9 3.10275 0.00000 -0.00007 -0.00010 -0.00017 3.10258 D10 -0.00796 0.00000 -0.00002 -0.00013 -0.00015 -0.00811 D11 0.78769 0.00000 0.00014 0.00045 0.00060 0.78829 D12 -2.36655 0.00000 0.00033 0.00050 0.00084 -2.36571 D13 3.04508 0.00001 0.00007 0.00042 0.00048 3.04556 D14 -0.10917 0.00001 0.00026 0.00046 0.00072 -0.10844 D15 -1.15359 0.00001 0.00015 0.00046 0.00061 -1.15298 D16 1.97535 0.00001 0.00034 0.00050 0.00084 1.97620 D17 -1.00815 0.00000 0.00001 0.00010 0.00011 -1.00803 D18 0.99763 0.00001 -0.00002 0.00017 0.00015 0.99778 D19 1.02077 -0.00001 -0.00003 0.00002 -0.00002 1.02076 D20 3.02655 0.00000 -0.00006 0.00008 0.00002 3.02657 D21 -3.13929 0.00000 -0.00004 0.00008 0.00004 -3.13925 D22 -1.13351 0.00001 -0.00008 0.00015 0.00008 -1.13344 D23 0.11054 -0.00001 -0.00020 -0.00060 -0.00080 0.10974 D24 -3.02273 -0.00001 -0.00044 -0.00056 -0.00100 -3.02374 D25 -3.01806 0.00000 -0.00039 -0.00065 -0.00105 -3.01910 D26 0.13186 0.00000 -0.00063 -0.00061 -0.00125 0.13061 D27 -3.12949 0.00000 -0.00015 0.00000 -0.00015 -3.12964 D28 0.02006 0.00000 -0.00015 -0.00018 -0.00032 0.01974 D29 -0.00212 0.00000 0.00006 0.00006 0.00012 -0.00200 D30 -3.13575 0.00000 0.00007 -0.00012 -0.00005 -3.13581 D31 -0.94832 0.00000 0.00012 0.00043 0.00054 -0.94778 D32 3.06963 0.00000 0.00010 0.00041 0.00051 3.07014 D33 1.09292 0.00000 0.00010 0.00044 0.00054 1.09346 D34 2.18526 0.00000 0.00034 0.00039 0.00073 2.18600 D35 -0.07997 0.00000 0.00033 0.00037 0.00071 -0.07927 D36 -2.05668 0.00000 0.00033 0.00041 0.00074 -2.05594 D37 -3.13961 -0.00001 -0.00002 -0.00026 -0.00027 -3.13989 D38 0.00105 0.00000 -0.00003 0.00000 -0.00002 0.00103 D39 0.01112 -0.00001 -0.00028 -0.00021 -0.00049 0.01063 D40 -3.13140 0.00000 -0.00029 0.00004 -0.00025 -3.13164 D41 0.91324 0.00000 0.00007 -0.00003 0.00005 0.91329 D42 -2.25704 0.00000 0.00002 0.00000 0.00002 -2.25702 D43 -3.10944 0.00000 0.00007 -0.00005 0.00002 -3.10941 D44 0.00346 0.00000 0.00002 -0.00002 0.00000 0.00346 D45 -1.09572 0.00000 0.00009 -0.00003 0.00006 -1.09566 D46 2.01718 0.00000 0.00003 0.00000 0.00004 2.01722 D47 -1.10948 0.00000 0.00001 0.00008 0.00008 -1.10940 D48 0.92436 0.00000 0.00000 0.00017 0.00017 0.92453 D49 3.06572 0.00000 0.00002 0.00017 0.00019 3.06591 D50 0.06889 0.00000 -0.00003 -0.00018 -0.00021 0.06868 D51 -1.86639 0.00000 0.00004 -0.00029 -0.00025 -1.86665 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.002664 0.001800 NO RMS Displacement 0.000614 0.001200 YES Predicted change in Energy=-3.650831D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460601 -0.341607 1.708953 2 6 0 -0.286523 0.870238 0.852966 3 6 0 1.114835 0.954097 0.305811 4 6 0 1.600412 -0.345911 -0.223852 5 6 0 0.501041 -1.410062 -0.222463 6 6 0 -0.064571 -1.507297 1.171864 7 1 0 2.817031 2.170738 -0.101263 8 1 0 -0.920757 -0.226556 2.683453 9 1 0 -0.628749 1.801892 1.337847 10 6 0 1.815476 2.091473 0.297038 11 6 0 2.838215 -0.597784 -0.649292 12 1 0 0.797326 -2.376813 -0.675509 13 1 0 -0.145217 -2.477234 1.639823 14 1 0 3.152842 -1.559724 -1.030273 15 8 0 -0.528693 -0.925819 -1.115681 16 16 0 -1.318684 0.510704 -0.677872 17 8 0 -2.675897 0.255925 -0.215594 18 1 0 1.445725 3.025853 0.692220 19 1 0 3.631688 0.137202 -0.650279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493850 0.000000 3 C 2.475814 1.506723 0.000000 4 C 2.825513 2.489794 1.485378 0.000000 5 C 2.407638 2.641320 2.499012 1.530045 0.000000 6 C 1.343182 2.409073 2.863478 2.463536 1.507819 7 H 4.509061 3.497699 2.131524 2.797983 4.266219 8 H 1.083804 2.226184 3.345259 3.850059 3.444785 9 H 2.181876 1.104630 2.196347 3.467148 3.745349 10 C 3.618550 2.493765 1.335889 2.501683 3.776025 11 C 4.063143 3.765083 2.508106 1.332890 2.510849 12 H 3.377884 3.748907 3.486941 2.230135 1.107991 13 H 2.159895 3.441610 3.891189 3.326115 2.241565 14 H 4.695118 4.613083 3.501127 2.129248 2.776150 15 O 2.885221 2.675825 2.873310 2.380071 1.446610 16 S 2.675758 1.880980 2.662000 3.075881 2.684797 17 O 2.994740 2.688552 3.889596 4.318460 3.587268 18 H 4.000951 2.770053 2.133301 3.497414 4.626706 19 H 4.747848 4.260219 2.813534 2.131038 3.518239 6 7 8 9 10 6 C 0.000000 7 H 4.842770 0.000000 8 H 2.158299 5.241442 0.000000 9 H 3.361038 3.752398 2.451637 0.000000 10 C 4.153437 1.080759 4.307575 2.672336 0.000000 11 C 3.545418 2.822322 5.037347 4.661224 3.028801 12 H 2.216238 5.008910 4.342585 4.852718 4.684875 13 H 1.079938 5.780133 2.599265 4.316933 5.149803 14 H 3.899218 3.859038 5.671270 5.586492 4.108715 15 O 2.405491 4.670287 3.882796 3.670180 4.073690 16 S 3.011088 4.493587 3.464161 2.491245 3.643108 17 O 3.442821 5.818234 3.423125 2.999001 4.878981 18 H 4.802135 1.800366 4.488141 2.493664 1.079792 19 H 4.436994 2.258396 5.654277 4.987501 2.831114 11 12 13 14 15 11 C 0.000000 12 H 2.707555 0.000000 13 H 4.203956 2.501847 0.000000 14 H 1.081418 2.518322 4.341478 0.000000 15 O 3.414849 2.014314 3.185396 3.736687 0.000000 16 S 4.302251 3.579840 3.959357 4.940182 1.696868 17 O 5.596637 4.382478 4.161379 6.159098 2.610970 18 H 4.107241 5.610695 5.806290 5.187364 4.773106 19 H 1.081576 3.788735 5.132724 1.803677 4.319188 16 17 18 19 16 S 0.000000 17 O 1.456243 0.000000 18 H 3.980588 5.048207 0.000000 19 H 4.964519 6.323661 3.863294 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541039 -0.129010 1.716395 2 6 0 -0.334554 0.959364 0.714201 3 6 0 1.070492 0.939927 0.170434 4 6 0 1.526620 -0.428024 -0.185945 5 6 0 0.401931 -1.457276 -0.056522 6 6 0 -0.171168 -1.362627 1.334923 7 1 0 2.803046 2.054531 -0.376658 8 1 0 -1.001999 0.120124 2.665121 9 1 0 -0.656079 1.953003 1.074078 10 6 0 1.798362 2.050179 0.021626 11 6 0 2.759607 -0.761007 -0.567339 12 1 0 0.676562 -2.480580 -0.380666 13 1 0 -0.276942 -2.262808 1.922081 14 1 0 3.052415 -1.770780 -0.820495 15 8 0 -0.612425 -1.066928 -1.011189 16 16 0 -1.369238 0.431798 -0.765390 17 8 0 -2.733948 0.269900 -0.283727 18 1 0 1.449728 3.035726 0.291999 19 1 0 3.570557 -0.050927 -0.656523 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6653036 0.9800882 0.8638292 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2279953884 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000295 -0.000001 0.000065 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880798440E-01 A.U. after 10 cycles NFock= 9 Conv=0.36D-08 -V/T= 0.9990 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 0.000011270 -0.000005356 -0.000009086 2 6 0.000002857 0.000000058 -0.000006273 3 6 0.000005295 0.000000482 -0.000005377 4 6 -0.000006226 0.000008593 0.000006230 5 6 0.000009714 0.000013342 0.000011164 6 6 -0.000007716 -0.000005170 0.000005076 7 1 -0.000000257 -0.000000640 0.000002347 8 1 -0.000002582 0.000000981 0.000003112 9 1 -0.000008570 -0.000000657 -0.000006644 10 6 -0.000002307 -0.000009393 0.000001094 11 6 -0.000003671 -0.000002821 0.000003619 12 1 0.000006131 -0.000004648 0.000002292 13 1 0.000001886 0.000005144 -0.000002793 14 1 -0.000000488 -0.000000070 -0.000003341 15 8 -0.000005976 -0.000012517 -0.000021414 16 16 0.000019572 0.000009975 0.000013670 17 8 -0.000017760 0.000003034 0.000007390 18 1 -0.000000078 -0.000000910 0.000001175 19 1 -0.000001095 0.000000573 -0.000002242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021414 RMS 0.000007370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018368 RMS 0.000004423 Search for a local minimum. Step number 10 out of a maximum of 114 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 1 2 3 4 5 6 7 8 9 10 DE= -4.87D-08 DEPred=-3.65D-08 R= 1.33D+00 Trust test= 1.33D+00 RLast= 3.27D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00323 0.01116 0.01194 0.01339 0.01792 Eigenvalues --- 0.01963 0.02138 0.02906 0.02948 0.02965 Eigenvalues --- 0.03193 0.03361 0.04776 0.05314 0.06547 Eigenvalues --- 0.07413 0.08143 0.10092 0.10725 0.11510 Eigenvalues --- 0.12622 0.15950 0.15981 0.15999 0.16002 Eigenvalues --- 0.16015 0.16062 0.17643 0.20496 0.20765 Eigenvalues --- 0.24801 0.24991 0.26291 0.29269 0.29971 Eigenvalues --- 0.30498 0.31126 0.32901 0.33160 0.34013 Eigenvalues --- 0.35698 0.35787 0.35804 0.35945 0.36063 Eigenvalues --- 0.36189 0.39918 0.54405 0.59993 0.71262 Eigenvalues --- 0.92770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.41855 -0.37706 -0.07523 0.03559 -0.00184 Iteration 1 RMS(Cart)= 0.00050331 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82297 0.00000 0.00001 -0.00001 0.00001 2.82298 R2 2.53825 -0.00001 0.00001 -0.00002 -0.00001 2.53824 R3 2.04809 0.00000 -0.00001 0.00001 0.00000 2.04809 R4 2.84729 0.00000 0.00001 -0.00001 -0.00001 2.84729 R5 2.08745 0.00000 -0.00003 0.00000 -0.00002 2.08743 R6 3.55454 -0.00001 0.00003 -0.00007 -0.00004 3.55450 R7 2.80696 -0.00001 0.00002 -0.00005 -0.00004 2.80692 R8 2.52446 -0.00001 0.00003 -0.00004 -0.00001 2.52445 R9 2.89137 -0.00001 0.00004 -0.00003 0.00002 2.89138 R10 2.51880 0.00000 0.00001 -0.00002 -0.00001 2.51879 R11 2.84937 0.00000 0.00001 -0.00001 0.00000 2.84936 R12 2.09380 0.00000 0.00003 0.00000 0.00003 2.09383 R13 2.73370 0.00001 -0.00002 0.00001 -0.00001 2.73369 R14 2.04079 -0.00001 0.00001 -0.00001 0.00000 2.04079 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04051 0.00000 0.00000 0.00000 -0.00001 2.04050 R17 2.04358 0.00000 0.00001 0.00000 0.00001 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20662 0.00001 0.00004 0.00005 0.00009 3.20671 R20 2.75190 0.00002 -0.00001 0.00000 -0.00001 2.75189 A1 2.02700 0.00000 0.00001 -0.00001 0.00000 2.02700 A2 2.06983 0.00000 0.00001 0.00000 0.00001 2.06984 A3 2.18566 0.00000 -0.00002 0.00001 -0.00001 2.18565 A4 1.94079 0.00000 -0.00007 -0.00004 -0.00011 1.94068 A5 1.97857 0.00000 0.00004 0.00000 0.00004 1.97861 A6 1.82073 0.00000 -0.00001 0.00003 0.00002 1.82075 A7 1.98298 0.00000 0.00000 0.00002 0.00002 1.98300 A8 1.79821 0.00000 0.00007 0.00004 0.00011 1.79832 A9 1.92671 -0.00001 -0.00001 -0.00006 -0.00007 1.92664 A10 1.96581 0.00000 0.00003 -0.00001 0.00002 1.96583 A11 2.13835 0.00000 -0.00003 0.00001 -0.00002 2.13833 A12 2.17895 0.00000 0.00000 0.00000 0.00001 2.17896 A13 1.95357 0.00000 -0.00001 0.00003 0.00002 1.95359 A14 2.19295 0.00000 0.00002 0.00000 0.00001 2.19296 A15 2.13664 -0.00001 -0.00001 -0.00003 -0.00003 2.13661 A16 1.89149 0.00000 0.00003 0.00005 0.00008 1.89156 A17 1.99801 0.00000 -0.00006 -0.00002 -0.00008 1.99793 A18 1.85260 0.00000 0.00002 -0.00001 0.00001 1.85261 A19 2.00662 0.00000 -0.00001 -0.00003 -0.00004 2.00658 A20 1.90239 0.00000 -0.00001 -0.00001 -0.00002 1.90237 A21 1.80282 0.00000 0.00004 0.00001 0.00005 1.80287 A22 2.00910 0.00000 0.00000 -0.00001 -0.00001 2.00909 A23 2.19465 0.00000 -0.00004 0.00001 -0.00003 2.19462 A24 2.07903 0.00000 0.00004 0.00000 0.00004 2.07907 A25 2.15424 0.00000 0.00001 0.00000 0.00001 2.15425 A26 2.15885 0.00000 0.00001 -0.00001 0.00001 2.15886 A27 1.97007 0.00000 -0.00002 0.00001 -0.00001 1.97005 A28 2.15403 0.00000 -0.00001 0.00000 -0.00001 2.15401 A29 2.15696 0.00000 0.00001 0.00000 0.00001 2.15697 A30 1.97220 0.00000 0.00000 0.00000 0.00001 1.97221 A31 2.04370 -0.00001 -0.00003 -0.00006 -0.00009 2.04361 A32 1.68739 0.00000 0.00002 0.00003 0.00005 1.68744 A33 1.86138 0.00000 -0.00002 0.00000 -0.00002 1.86135 A34 1.94732 0.00000 0.00006 -0.00001 0.00005 1.94737 D1 -0.88440 0.00000 -0.00001 -0.00006 -0.00007 -0.88447 D2 3.13918 0.00000 0.00003 -0.00006 -0.00003 3.13915 D3 1.04246 0.00000 0.00003 -0.00001 0.00002 1.04248 D4 2.29510 0.00000 -0.00001 -0.00005 -0.00005 2.29505 D5 0.03550 0.00000 0.00003 -0.00005 -0.00002 0.03548 D6 -2.06122 0.00000 0.00003 0.00000 0.00004 -2.06119 D7 0.00174 0.00000 -0.00008 0.00000 -0.00009 0.00165 D8 -3.10895 0.00000 -0.00009 -0.00002 -0.00010 -3.10905 D9 3.10258 0.00000 -0.00009 -0.00002 -0.00010 3.10247 D10 -0.00811 0.00000 -0.00009 -0.00003 -0.00012 -0.00823 D11 0.78829 0.00000 0.00022 0.00021 0.00043 0.78872 D12 -2.36571 0.00000 0.00034 0.00033 0.00067 -2.36504 D13 3.04556 0.00000 0.00021 0.00020 0.00040 3.04596 D14 -0.10844 0.00000 0.00033 0.00032 0.00065 -0.10780 D15 -1.15298 0.00000 0.00023 0.00017 0.00040 -1.15259 D16 1.97620 0.00000 0.00035 0.00029 0.00064 1.97684 D17 -1.00803 0.00000 0.00008 0.00007 0.00015 -1.00788 D18 0.99778 0.00000 0.00014 0.00007 0.00021 0.99799 D19 1.02076 0.00000 0.00002 0.00006 0.00008 1.02083 D20 3.02657 0.00000 0.00008 0.00006 0.00014 3.02671 D21 -3.13925 0.00000 0.00005 0.00008 0.00013 -3.13912 D22 -1.13344 0.00001 0.00011 0.00008 0.00019 -1.13324 D23 0.10974 0.00000 -0.00029 -0.00027 -0.00056 0.10918 D24 -3.02374 0.00000 -0.00039 -0.00039 -0.00078 -3.02452 D25 -3.01910 0.00000 -0.00042 -0.00039 -0.00081 -3.01991 D26 0.13061 0.00000 -0.00051 -0.00052 -0.00103 0.12958 D27 -3.12964 0.00000 -0.00008 -0.00017 -0.00024 -3.12988 D28 0.01974 0.00000 -0.00014 -0.00001 -0.00015 0.01959 D29 -0.00200 0.00000 0.00006 -0.00003 0.00003 -0.00197 D30 -3.13581 0.00000 0.00000 0.00013 0.00013 -3.13568 D31 -0.94778 0.00000 0.00018 0.00019 0.00037 -0.94741 D32 3.07014 0.00000 0.00022 0.00019 0.00042 3.07056 D33 1.09346 0.00000 0.00019 0.00020 0.00039 1.09385 D34 2.18600 0.00000 0.00027 0.00031 0.00058 2.18658 D35 -0.07927 0.00000 0.00031 0.00032 0.00063 -0.07864 D36 -2.05594 0.00000 0.00028 0.00032 0.00060 -2.05534 D37 -3.13989 0.00000 -0.00009 0.00020 0.00010 -3.13978 D38 0.00103 0.00000 -0.00002 -0.00005 -0.00007 0.00096 D39 0.01063 0.00000 -0.00020 0.00006 -0.00014 0.01049 D40 -3.13164 0.00000 -0.00012 -0.00019 -0.00031 -3.13195 D41 0.91329 0.00000 0.00004 -0.00005 -0.00001 0.91328 D42 -2.25702 0.00000 0.00004 -0.00004 0.00000 -2.25702 D43 -3.10941 0.00000 -0.00003 -0.00005 -0.00008 -3.10950 D44 0.00346 0.00000 -0.00003 -0.00004 -0.00007 0.00339 D45 -1.09566 0.00000 0.00000 -0.00005 -0.00005 -1.09571 D46 2.01722 0.00000 0.00000 -0.00004 -0.00004 2.01718 D47 -1.10940 0.00000 0.00008 0.00008 0.00016 -1.10924 D48 0.92453 0.00000 0.00012 0.00013 0.00024 0.92477 D49 3.06591 0.00000 0.00012 0.00010 0.00022 3.06613 D50 0.06868 0.00000 -0.00013 -0.00012 -0.00025 0.06842 D51 -1.86665 0.00000 -0.00013 -0.00013 -0.00026 -1.86691 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.002117 0.001800 NO RMS Displacement 0.000503 0.001200 YES Predicted change in Energy=-1.508744D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460720 -0.341395 1.708920 2 6 0 -0.286644 0.870289 0.852694 3 6 0 1.114836 0.954060 0.305848 4 6 0 1.600386 -0.345897 -0.223907 5 6 0 0.501132 -1.410180 -0.222198 6 6 0 -0.064527 -1.507161 1.172126 7 1 0 2.817423 2.170489 -0.100215 8 1 0 -0.921013 -0.226189 2.683335 9 1 0 -0.629027 1.802022 1.337286 10 6 0 1.815690 2.091303 0.297654 11 6 0 2.838026 -0.597612 -0.649904 12 1 0 0.797624 -2.377025 -0.674950 13 1 0 -0.145078 -2.476980 1.640345 14 1 0 3.152594 -1.559521 -1.031022 15 8 0 -0.528660 -0.926340 -1.115557 16 16 0 -1.318602 0.510396 -0.678170 17 8 0 -2.675896 0.255911 -0.215987 18 1 0 1.445990 3.025631 0.692998 19 1 0 3.631366 0.137515 -0.651399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493855 0.000000 3 C 2.475720 1.506720 0.000000 4 C 2.825596 2.489791 1.485358 0.000000 5 C 2.407629 2.641311 2.499019 1.530053 0.000000 6 C 1.343178 2.409074 2.863380 2.463610 1.507817 7 H 4.508741 3.497683 2.131522 2.797977 4.266295 8 H 1.083802 2.226192 3.345163 3.850173 3.444772 9 H 2.181898 1.104619 2.196353 3.467155 3.745330 10 C 3.618250 2.493743 1.335883 2.501664 3.776068 11 C 4.063425 3.765116 2.508093 1.332887 2.510832 12 H 3.377877 3.748917 3.486935 2.230100 1.108007 13 H 2.159874 3.441605 3.891054 3.326198 2.241588 14 H 4.695439 4.613103 3.501110 2.129241 2.776103 15 O 2.885212 2.675904 2.873566 2.380083 1.446604 16 S 2.675763 1.880959 2.662095 3.075725 2.684764 17 O 2.994836 2.688506 3.889649 4.318428 3.587395 18 H 4.000563 2.770022 2.133296 3.497392 4.626744 19 H 4.748224 4.260289 2.813537 2.131037 3.518230 6 7 8 9 10 6 C 0.000000 7 H 4.842478 0.000000 8 H 2.158289 5.241003 0.000000 9 H 3.361046 3.752359 2.451681 0.000000 10 C 4.153174 1.080759 4.307178 2.672295 0.000000 11 C 3.545686 2.822227 5.037739 4.661291 3.028746 12 H 2.216225 5.008970 4.342566 4.852717 4.684908 13 H 1.079939 5.779700 2.599224 4.316934 5.149431 14 H 3.899547 3.858979 5.671728 5.586548 4.108675 15 O 2.405466 4.670925 3.882748 3.670215 4.074226 16 S 3.011119 4.494067 3.464152 2.491159 3.643526 17 O 3.443040 5.818553 3.423171 2.998798 4.879224 18 H 4.801815 1.800356 4.487591 2.493596 1.079789 19 H 4.437322 2.258161 5.654811 4.987625 2.831019 11 12 13 14 15 11 C 0.000000 12 H 2.707430 0.000000 13 H 4.204304 2.501853 0.000000 14 H 1.081422 2.518131 4.341955 0.000000 15 O 3.414597 2.014361 3.185375 3.736268 0.000000 16 S 4.301865 3.579891 3.959430 4.939702 1.696917 17 O 5.596438 4.382732 4.161694 6.158845 2.611047 18 H 4.107193 5.610735 5.805832 5.187327 4.773698 19 H 1.081574 3.788609 5.133148 1.803682 4.318918 16 17 18 19 16 S 0.000000 17 O 1.456236 0.000000 18 H 3.981140 5.048519 0.000000 19 H 4.964065 6.323382 3.863222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541101 -0.128002 1.716456 2 6 0 -0.334533 0.959779 0.713628 3 6 0 1.070605 0.939916 0.170123 4 6 0 1.526525 -0.428185 -0.185860 5 6 0 0.401829 -1.457344 -0.055664 6 6 0 -0.171236 -1.361849 1.335735 7 1 0 2.803652 2.054012 -0.376433 8 1 0 -1.002121 0.121690 2.665003 9 1 0 -0.656074 1.953638 1.072848 10 6 0 1.798811 2.049960 0.021457 11 6 0 2.759298 -0.761372 -0.567758 12 1 0 0.676524 -2.480864 -0.379131 13 1 0 -0.276997 -2.261649 1.923479 14 1 0 3.051913 -1.771261 -0.820687 15 8 0 -0.612591 -1.067647 -1.010521 16 16 0 -1.369153 0.431420 -0.765697 17 8 0 -2.733934 0.270150 -0.284045 18 1 0 1.450359 3.035619 0.291645 19 1 0 3.570202 -0.051348 -0.657768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652204 0.9800634 0.8638470 Standard basis: VSTO-6G (5D, 7F) There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2269455602 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 -0.000003 0.000048 Ang= 0.03 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. 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) = -0.340880984346E-01 A.U. after 9 cycles NFock= 8 Conv=0.87D-08 -V/T= 0.9990 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 0.000003978 -0.000001501 -0.000006027 2 6 0.000001496 -0.000010932 -0.000009177 3 6 0.000004327 0.000006340 0.000003398 4 6 -0.000018096 0.000001989 -0.000002737 5 6 0.000017818 -0.000000663 0.000011831 6 6 -0.000005206 -0.000004139 0.000006171 7 1 -0.000001032 0.000000147 -0.000001170 8 1 -0.000000937 0.000002741 0.000005074 9 1 -0.000008012 0.000003643 -0.000000407 10 6 0.000004940 -0.000002743 0.000002296 11 6 -0.000000717 -0.000003703 -0.000006904 12 1 -0.000001289 0.000000525 0.000002220 13 1 0.000001384 0.000003328 -0.000006559 14 1 0.000001177 0.000000254 -0.000000037 15 8 -0.000005860 0.000000281 -0.000011179 16 16 0.000028658 0.000006395 0.000001132 17 8 -0.000022238 -0.000002649 0.000008767 18 1 -0.000002247 0.000001312 -0.000000217 19 1 0.000001856 -0.000000627 0.000003527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028658 RMS 0.000007389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023972 RMS 0.000003527 Search for a local minimum. Step number 11 out of a maximum of 114 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 1 2 3 4 5 6 7 8 9 10 11 DE= -1.86D-08 DEPred=-1.51D-08 R= 1.23D+00 Trust test= 1.23D+00 RLast= 2.61D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00250 0.01104 0.01195 0.01339 0.01776 Eigenvalues --- 0.01979 0.02128 0.02924 0.02949 0.03001 Eigenvalues --- 0.03191 0.03586 0.04750 0.05377 0.06570 Eigenvalues --- 0.07447 0.08199 0.10028 0.10543 0.11830 Eigenvalues --- 0.12729 0.15982 0.15998 0.15999 0.16014 Eigenvalues --- 0.16059 0.16292 0.17703 0.19873 0.20805 Eigenvalues --- 0.24533 0.24987 0.25005 0.28371 0.30429 Eigenvalues --- 0.30597 0.31164 0.32904 0.33580 0.34070 Eigenvalues --- 0.35752 0.35789 0.35818 0.35954 0.36055 Eigenvalues --- 0.36319 0.40833 0.54598 0.60149 0.72024 Eigenvalues --- 0.92676 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.20458 -0.06594 -0.25231 0.10851 0.00516 Iteration 1 RMS(Cart)= 0.00019165 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 R2 2.53824 0.00000 0.00001 -0.00001 -0.00001 2.53823 R3 2.04809 0.00001 0.00001 0.00001 0.00001 2.04810 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84729 R5 2.08743 0.00001 0.00000 0.00002 0.00001 2.08744 R6 3.55450 -0.00001 -0.00002 -0.00002 -0.00004 3.55446 R7 2.80692 0.00000 -0.00001 0.00001 0.00000 2.80692 R8 2.52445 0.00000 -0.00001 0.00001 0.00000 2.52446 R9 2.89138 -0.00001 0.00000 -0.00001 -0.00001 2.89137 R10 2.51879 0.00000 0.00000 0.00001 0.00001 2.51880 R11 2.84936 0.00000 0.00002 -0.00002 0.00000 2.84936 R12 2.09383 0.00000 0.00001 -0.00001 0.00001 2.09384 R13 2.73369 0.00001 -0.00001 0.00004 0.00003 2.73371 R14 2.04079 -0.00001 0.00000 -0.00001 -0.00002 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04234 R16 2.04050 0.00000 0.00000 0.00001 0.00000 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20671 0.00000 0.00004 -0.00001 0.00003 3.20674 R20 2.75189 0.00002 0.00001 0.00001 0.00002 2.75191 A1 2.02700 0.00000 0.00000 -0.00001 0.00000 2.02700 A2 2.06984 0.00000 0.00000 0.00000 -0.00001 2.06983 A3 2.18565 0.00000 0.00000 0.00001 0.00001 2.18566 A4 1.94068 0.00000 -0.00003 -0.00001 -0.00004 1.94064 A5 1.97861 0.00000 0.00001 -0.00001 0.00000 1.97861 A6 1.82075 0.00000 0.00000 0.00002 0.00003 1.82078 A7 1.98300 0.00000 0.00003 0.00000 0.00004 1.98304 A8 1.79832 0.00000 0.00002 0.00003 0.00005 1.79837 A9 1.92664 0.00000 -0.00004 -0.00003 -0.00007 1.92657 A10 1.96583 -0.00001 0.00000 -0.00003 -0.00002 1.96581 A11 2.13833 0.00000 0.00000 0.00001 0.00001 2.13833 A12 2.17896 0.00000 0.00000 0.00002 0.00002 2.17897 A13 1.95359 0.00001 0.00001 0.00002 0.00003 1.95362 A14 2.19296 0.00000 0.00000 0.00000 0.00001 2.19297 A15 2.13661 -0.00001 -0.00002 -0.00002 -0.00004 2.13657 A16 1.89156 0.00000 0.00002 0.00003 0.00006 1.89162 A17 1.99793 0.00000 -0.00004 0.00002 -0.00001 1.99791 A18 1.85261 0.00000 0.00001 -0.00003 -0.00002 1.85259 A19 2.00658 0.00000 -0.00001 -0.00002 -0.00003 2.00655 A20 1.90237 0.00000 0.00000 -0.00001 -0.00001 1.90236 A21 1.80287 0.00000 0.00002 0.00000 0.00001 1.80289 A22 2.00909 0.00000 -0.00001 0.00000 -0.00001 2.00909 A23 2.19462 0.00001 0.00000 0.00002 0.00002 2.19464 A24 2.07907 0.00000 0.00001 -0.00002 -0.00002 2.07905 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15425 A26 2.15886 0.00000 0.00000 -0.00001 -0.00001 2.15885 A27 1.97005 0.00000 0.00000 0.00000 0.00000 1.97006 A28 2.15401 0.00000 0.00000 0.00001 0.00001 2.15402 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15697 A30 1.97221 0.00000 0.00000 -0.00001 0.00000 1.97220 A31 2.04361 -0.00001 -0.00006 -0.00001 -0.00006 2.04355 A32 1.68744 0.00000 0.00004 0.00000 0.00004 1.68748 A33 1.86135 0.00000 -0.00001 -0.00002 -0.00002 1.86133 A34 1.94737 0.00000 0.00004 -0.00002 0.00002 1.94739 D1 -0.88447 0.00000 -0.00002 -0.00005 -0.00006 -0.88453 D2 3.13915 0.00000 -0.00005 -0.00003 -0.00008 3.13907 D3 1.04248 0.00000 0.00000 0.00000 -0.00001 1.04247 D4 2.29505 0.00000 -0.00001 -0.00006 -0.00007 2.29497 D5 0.03548 0.00000 -0.00004 -0.00005 -0.00009 0.03539 D6 -2.06119 0.00000 0.00000 -0.00002 -0.00002 -2.06121 D7 0.00165 0.00000 -0.00002 0.00001 -0.00002 0.00163 D8 -3.10905 0.00000 -0.00004 0.00002 -0.00001 -3.10906 D9 3.10247 0.00000 -0.00003 0.00002 -0.00001 3.10247 D10 -0.00823 0.00000 -0.00004 0.00004 0.00000 -0.00823 D11 0.78872 0.00000 0.00012 0.00011 0.00024 0.78896 D12 -2.36504 0.00000 0.00014 0.00013 0.00026 -2.36477 D13 3.04596 0.00000 0.00014 0.00009 0.00023 3.04620 D14 -0.10780 0.00000 0.00016 0.00011 0.00026 -0.10753 D15 -1.15259 0.00000 0.00012 0.00008 0.00020 -1.15239 D16 1.97684 0.00000 0.00014 0.00009 0.00022 1.97706 D17 -1.00788 0.00000 0.00005 0.00003 0.00008 -1.00781 D18 0.99799 0.00000 0.00011 0.00000 0.00011 0.99810 D19 1.02083 0.00000 0.00003 0.00004 0.00007 1.02090 D20 3.02671 0.00000 0.00009 0.00001 0.00010 3.02681 D21 -3.13912 0.00000 0.00006 0.00004 0.00010 -3.13902 D22 -1.13324 0.00000 0.00011 0.00002 0.00013 -1.13311 D23 0.10918 0.00000 -0.00016 -0.00014 -0.00030 0.10888 D24 -3.02452 0.00000 -0.00014 -0.00017 -0.00030 -3.02482 D25 -3.01991 0.00000 -0.00017 -0.00016 -0.00033 -3.02024 D26 0.12958 0.00000 -0.00015 -0.00018 -0.00033 0.12924 D27 -3.12988 0.00000 -0.00001 0.00002 0.00000 -3.12988 D28 0.01959 0.00000 -0.00003 -0.00004 -0.00006 0.01953 D29 -0.00197 0.00000 0.00000 0.00003 0.00004 -0.00194 D30 -3.13568 0.00000 -0.00001 -0.00002 -0.00003 -3.13571 D31 -0.94741 0.00000 0.00011 0.00010 0.00021 -0.94719 D32 3.07056 0.00000 0.00013 0.00008 0.00022 3.07078 D33 1.09385 0.00000 0.00012 0.00010 0.00022 1.09407 D34 2.18658 0.00000 0.00009 0.00013 0.00022 2.18680 D35 -0.07864 0.00000 0.00011 0.00011 0.00022 -0.07841 D36 -2.05534 0.00000 0.00010 0.00012 0.00022 -2.05512 D37 -3.13978 0.00000 -0.00003 0.00000 -0.00002 -3.13980 D38 0.00096 0.00000 -0.00001 0.00008 0.00007 0.00103 D39 0.01049 0.00000 0.00000 -0.00002 -0.00003 0.01046 D40 -3.13195 0.00000 0.00001 0.00005 0.00006 -3.13189 D41 0.91328 0.00000 -0.00001 -0.00003 -0.00004 0.91324 D42 -2.25702 0.00000 0.00000 -0.00005 -0.00005 -2.25706 D43 -3.10950 0.00000 -0.00005 0.00001 -0.00004 -3.10953 D44 0.00339 0.00000 -0.00004 0.00000 -0.00004 0.00335 D45 -1.09571 0.00000 -0.00004 -0.00001 -0.00004 -1.09576 D46 2.01718 0.00000 -0.00003 -0.00002 -0.00005 2.01713 D47 -1.10924 0.00000 0.00006 0.00002 0.00008 -1.10916 D48 0.92477 0.00000 0.00009 0.00003 0.00013 0.92490 D49 3.06613 0.00000 0.00009 0.00001 0.00009 3.06622 D50 0.06842 0.00000 -0.00009 -0.00004 -0.00013 0.06829 D51 -1.86691 0.00000 -0.00011 -0.00002 -0.00013 -1.86704 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000685 0.001800 YES RMS Displacement 0.000192 0.001200 YES Predicted change in Energy=-4.159071D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,16) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6969 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4562 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1385 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5931 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1929 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3658 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.3213 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6175 -DE/DX = 0.0 ! ! A8 A(3,2,16) 103.0361 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.3883 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6339 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.845 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9325 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6475 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3787 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4729 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.1466 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9687 -DE/DX = 0.0 ! ! A20 A(6,5,15) 108.9975 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.297 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1125 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7426 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1219 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4293 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6936 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8758 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4159 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.585 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9991 -DE/DX = 0.0 ! ! A31 A(5,15,16) 117.0902 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.6832 -DE/DX = 0.0 ! ! A33 A(2,16,17) 106.6477 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.5758 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6765 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8599 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 59.7296 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4966 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.033 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -118.0973 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0946 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1354 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7587 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4713 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.1904 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.5067 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5208 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1763 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -66.0384 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 113.2645 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -57.7475 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) 57.1809 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 58.4893 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 173.4177 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -179.8584 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) -64.93 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2555 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.292 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0282 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.4243 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.3291 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 1.1227 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.1131 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -179.6613 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2824 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9301 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 62.6732 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.282 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.5055 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -117.7624 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8962 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.0551 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.601 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.4476 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3271 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.161 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1945 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -62.7798 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 115.5756 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -63.5548 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 52.9855 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) 175.6762 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9203 -DE/DX = 0.0 ! ! D51 D(5,15,16,17) -106.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.460720 -0.341395 1.708920 2 6 0 -0.286644 0.870289 0.852694 3 6 0 1.114836 0.954060 0.305848 4 6 0 1.600386 -0.345897 -0.223907 5 6 0 0.501132 -1.410180 -0.222198 6 6 0 -0.064527 -1.507161 1.172126 7 1 0 2.817423 2.170489 -0.100215 8 1 0 -0.921013 -0.226189 2.683335 9 1 0 -0.629027 1.802022 1.337286 10 6 0 1.815690 2.091303 0.297654 11 6 0 2.838026 -0.597612 -0.649904 12 1 0 0.797624 -2.377025 -0.674950 13 1 0 -0.145078 -2.476980 1.640345 14 1 0 3.152594 -1.559521 -1.031022 15 8 0 -0.528660 -0.926340 -1.115557 16 16 0 -1.318602 0.510396 -0.678170 17 8 0 -2.675896 0.255911 -0.215987 18 1 0 1.445990 3.025631 0.692998 19 1 0 3.631366 0.137515 -0.651399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493855 0.000000 3 C 2.475720 1.506720 0.000000 4 C 2.825596 2.489791 1.485358 0.000000 5 C 2.407629 2.641311 2.499019 1.530053 0.000000 6 C 1.343178 2.409074 2.863380 2.463610 1.507817 7 H 4.508741 3.497683 2.131522 2.797977 4.266295 8 H 1.083802 2.226192 3.345163 3.850173 3.444772 9 H 2.181898 1.104619 2.196353 3.467155 3.745330 10 C 3.618250 2.493743 1.335883 2.501664 3.776068 11 C 4.063425 3.765116 2.508093 1.332887 2.510832 12 H 3.377877 3.748917 3.486935 2.230100 1.108007 13 H 2.159874 3.441605 3.891054 3.326198 2.241588 14 H 4.695439 4.613103 3.501110 2.129241 2.776103 15 O 2.885212 2.675904 2.873566 2.380083 1.446604 16 S 2.675763 1.880959 2.662095 3.075725 2.684764 17 O 2.994836 2.688506 3.889649 4.318428 3.587395 18 H 4.000563 2.770022 2.133296 3.497392 4.626744 19 H 4.748224 4.260289 2.813537 2.131037 3.518230 6 7 8 9 10 6 C 0.000000 7 H 4.842478 0.000000 8 H 2.158289 5.241003 0.000000 9 H 3.361046 3.752359 2.451681 0.000000 10 C 4.153174 1.080759 4.307178 2.672295 0.000000 11 C 3.545686 2.822227 5.037739 4.661291 3.028746 12 H 2.216225 5.008970 4.342566 4.852717 4.684908 13 H 1.079939 5.779700 2.599224 4.316934 5.149431 14 H 3.899547 3.858979 5.671728 5.586548 4.108675 15 O 2.405466 4.670925 3.882748 3.670215 4.074226 16 S 3.011119 4.494067 3.464152 2.491159 3.643526 17 O 3.443040 5.818553 3.423171 2.998798 4.879224 18 H 4.801815 1.800356 4.487591 2.493596 1.079789 19 H 4.437322 2.258161 5.654811 4.987625 2.831019 11 12 13 14 15 11 C 0.000000 12 H 2.707430 0.000000 13 H 4.204304 2.501853 0.000000 14 H 1.081422 2.518131 4.341955 0.000000 15 O 3.414597 2.014361 3.185375 3.736268 0.000000 16 S 4.301865 3.579891 3.959430 4.939702 1.696917 17 O 5.596438 4.382732 4.161694 6.158845 2.611047 18 H 4.107193 5.610735 5.805832 5.187327 4.773698 19 H 1.081574 3.788609 5.133148 1.803682 4.318918 16 17 18 19 16 S 0.000000 17 O 1.456236 0.000000 18 H 3.981140 5.048519 0.000000 19 H 4.964065 6.323382 3.863222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541101 -0.128002 1.716456 2 6 0 -0.334533 0.959779 0.713628 3 6 0 1.070605 0.939916 0.170123 4 6 0 1.526525 -0.428185 -0.185860 5 6 0 0.401829 -1.457344 -0.055664 6 6 0 -0.171236 -1.361849 1.335735 7 1 0 2.803652 2.054012 -0.376433 8 1 0 -1.002121 0.121690 2.665003 9 1 0 -0.656074 1.953638 1.072848 10 6 0 1.798811 2.049960 0.021457 11 6 0 2.759298 -0.761372 -0.567758 12 1 0 0.676524 -2.480864 -0.379131 13 1 0 -0.276997 -2.261649 1.923479 14 1 0 3.051913 -1.771261 -0.820687 15 8 0 -0.612591 -1.067647 -1.010521 16 16 0 -1.369153 0.431420 -0.765697 17 8 0 -2.733934 0.270150 -0.284045 18 1 0 1.450359 3.035619 0.291645 19 1 0 3.570202 -0.051348 -0.657768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652204 0.9800634 0.8638470 ********************************************************************** 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17487 -1.11399 -1.04103 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11456 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20498 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21590 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11399 -1.04103 -1.01046 -0.99286 1 1 C 1S 0.21968 -0.17923 -0.07507 0.44147 -0.09918 2 1PX 0.02098 -0.05278 -0.02046 0.02672 -0.01939 3 1PY -0.00463 0.03893 -0.05323 -0.04916 0.12495 4 1PZ -0.10010 0.05912 0.01429 -0.05546 -0.00804 5 2 C 1S 0.28222 -0.14395 -0.20812 0.25195 0.20643 6 1PX -0.01908 -0.09726 -0.08571 -0.03625 0.06454 7 1PY -0.08805 0.05446 -0.02947 -0.08461 0.06844 8 1PZ -0.04889 -0.01652 0.00570 0.09617 -0.06262 9 3 C 1S 0.18032 -0.25091 -0.39756 -0.11027 0.27671 10 1PX -0.06383 0.00894 -0.05184 -0.14816 -0.02927 11 1PY -0.04675 0.06066 -0.05812 0.01207 0.18086 12 1PZ 0.00784 0.00087 0.00245 0.08058 0.01139 13 4 C 1S 0.15913 -0.29673 -0.21375 -0.32524 -0.26881 14 1PX -0.07400 0.06132 -0.08510 -0.13130 -0.07638 15 1PY 0.00922 0.00195 -0.11429 0.01264 0.17316 16 1PZ 0.01949 -0.01737 -0.01843 0.06986 0.02002 17 5 C 1S 0.22262 -0.32574 0.17605 -0.07230 -0.27413 18 1PX -0.05908 0.01482 -0.15983 -0.05482 -0.11654 19 1PY 0.08886 -0.08003 0.00116 -0.02291 0.02594 20 1PZ 0.00390 0.00119 -0.10522 0.16042 -0.10200 21 6 C 1S 0.19175 -0.22669 0.03510 0.32561 -0.27035 22 1PX -0.00323 -0.02632 -0.00757 -0.05054 -0.03511 23 1PY 0.08143 -0.06166 -0.03506 0.13571 -0.00525 24 1PZ -0.05924 0.06793 -0.05442 0.06011 0.03379 25 7 H 1S 0.01403 -0.03964 -0.12365 -0.08244 0.10198 26 8 H 1S 0.05919 -0.04575 -0.03107 0.16771 -0.03099 27 9 H 1S 0.08819 -0.03359 -0.09777 0.09585 0.10456 28 10 C 1S 0.05277 -0.11032 -0.32603 -0.15174 0.31605 29 1PX -0.02876 0.03201 0.06466 -0.01054 -0.08161 30 1PY -0.03307 0.05993 0.10817 0.05680 -0.05429 31 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01915 32 11 C 1S 0.04090 -0.13487 -0.18231 -0.35921 -0.30146 33 1PX -0.03463 0.07585 0.05068 0.09909 0.09131 34 1PY 0.00745 -0.01700 -0.05136 -0.03615 0.02268 35 1PZ 0.00993 -0.02299 -0.02730 -0.02398 -0.02799 36 12 H 1S 0.05722 -0.10947 0.06963 -0.05330 -0.13529 37 13 H 1S 0.04644 -0.06483 0.01620 0.11329 -0.11173 38 14 H 1S 0.01299 -0.04652 -0.05222 -0.13491 -0.13524 39 15 O 1S 0.30174 -0.20421 0.59897 -0.29482 0.33250 40 1PX 0.00398 -0.12759 0.06044 -0.04015 -0.06343 41 1PY 0.10045 0.02790 0.02206 -0.01397 0.10102 42 1PZ 0.11697 -0.09067 0.11234 -0.01402 -0.01494 43 16 S 1S 0.52276 0.27342 0.01956 -0.04696 0.11106 44 1PX -0.08349 -0.28344 0.07703 0.04392 0.16376 45 1PY -0.10784 -0.00363 -0.14172 0.07034 -0.05685 46 1PZ 0.16690 0.05740 -0.05585 0.06091 -0.00885 47 1D 0 -0.02316 -0.02161 -0.00836 0.01753 -0.00101 48 1D+1 -0.01773 -0.03896 -0.00028 0.01642 0.01566 49 1D-1 0.00382 0.00044 -0.00072 0.00051 0.01260 50 1D+2 0.03957 0.04547 -0.02102 -0.00596 -0.02505 51 1D-2 -0.00322 0.01225 -0.02175 0.00747 -0.01317 52 17 O 1S 0.39423 0.49867 -0.10822 -0.10954 -0.21244 53 1PX 0.22876 0.20490 -0.02712 -0.02809 -0.02793 54 1PY 0.01130 0.02740 -0.02796 0.00668 -0.01512 55 1PZ -0.05402 -0.07617 0.00412 0.02952 0.01723 56 18 H 1S 0.01853 -0.03358 -0.11812 -0.04126 0.13782 57 19 H 1S 0.01162 -0.04424 -0.08571 -0.14374 -0.09395 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71285 1 1 C 1S -0.10880 0.31948 -0.17899 0.16362 -0.22790 2 1PX 0.03159 -0.02414 0.05199 0.03119 0.09244 3 1PY -0.16084 -0.17528 -0.23445 -0.00462 -0.12045 4 1PZ 0.02975 0.09913 -0.03046 0.06474 -0.08707 5 2 C 1S -0.27636 -0.22377 -0.27464 -0.11327 0.12884 6 1PX 0.08633 -0.05704 0.04164 0.16732 0.20625 7 1PY 0.04266 -0.05871 -0.09523 -0.10491 0.14109 8 1PZ -0.00695 0.11274 -0.21484 0.10643 -0.12242 9 3 C 1S 0.11746 -0.10161 0.10413 0.23468 0.22380 10 1PX 0.14662 0.18743 0.07822 0.05664 -0.16081 11 1PY 0.16509 0.12680 -0.14462 -0.24238 0.06171 12 1PZ -0.02594 -0.02688 -0.09046 -0.01002 0.07161 13 4 C 1S -0.12497 -0.10445 0.13874 0.22594 -0.20156 14 1PX -0.15775 0.24769 -0.08047 -0.08796 0.09505 15 1PY 0.01065 0.03843 0.12875 0.22683 0.13853 16 1PZ 0.05330 -0.05063 0.06764 0.05690 0.02945 17 5 C 1S 0.29286 -0.28837 -0.08204 -0.18978 -0.09897 18 1PX -0.07885 -0.10308 0.06630 0.00957 -0.18831 19 1PY -0.08124 -0.01629 0.10070 0.16923 -0.10955 20 1PZ 0.05288 0.04195 0.22031 -0.08912 0.13360 21 6 C 1S 0.24727 0.24710 0.21676 -0.10062 0.25164 22 1PX 0.04015 -0.11783 0.02917 -0.04025 0.01297 23 1PY -0.09004 0.10004 -0.04759 0.15604 -0.19327 24 1PZ -0.07417 0.19263 0.01256 0.11015 0.00818 25 7 H 1S 0.16301 0.15462 -0.01644 -0.12141 -0.21812 26 8 H 1S -0.06131 0.17646 -0.14308 0.09849 -0.19450 27 9 H 1S -0.11350 -0.09679 -0.22217 -0.11534 0.07219 28 10 C 1S 0.37967 0.24384 -0.05585 -0.21311 -0.22150 29 1PX -0.01246 0.06669 0.01652 -0.02787 -0.19157 30 1PY -0.01921 0.01919 -0.07795 -0.16696 -0.16845 31 1PZ 0.00499 -0.01474 -0.02987 0.00415 0.05567 32 11 C 1S -0.31407 0.27788 -0.15255 -0.18025 0.19337 33 1PX 0.02442 0.06895 -0.06565 -0.11172 0.22108 34 1PY -0.00472 0.03312 0.06332 0.10641 -0.00402 35 1PZ -0.00507 -0.01057 0.03676 0.04610 -0.04604 36 12 H 1S 0.14707 -0.13476 -0.11552 -0.16331 -0.03241 37 13 H 1S 0.12947 0.13171 0.12287 -0.08540 0.21844 38 14 H 1S -0.13683 0.12207 -0.12065 -0.16561 0.14044 39 15 O 1S -0.02170 0.25513 -0.15810 0.17979 0.10764 40 1PX 0.11520 -0.15459 -0.21130 0.02749 -0.07186 41 1PY -0.16599 0.06509 0.29357 -0.04034 -0.08591 42 1PZ 0.07864 -0.06870 -0.03657 -0.06883 -0.00431 43 16 S 1S -0.20611 -0.03162 0.33919 -0.31861 -0.13039 44 1PX -0.16884 -0.03473 0.10901 -0.10081 -0.00108 45 1PY 0.01827 -0.13259 -0.11647 -0.06659 0.01444 46 1PZ -0.03870 -0.08175 -0.07741 -0.07578 -0.00504 47 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 48 1D+1 -0.02121 -0.01483 0.00218 -0.01821 0.00638 49 1D-1 -0.01634 0.00045 0.00566 -0.00819 0.00364 50 1D+2 0.02558 -0.01897 -0.02349 0.01422 0.00061 51 1D-2 0.01062 -0.01613 -0.02073 -0.00410 0.00953 52 17 O 1S 0.27954 0.00283 -0.28152 0.32031 0.14415 53 1PX -0.01299 -0.00864 0.08992 -0.11361 -0.08424 54 1PY 0.00530 -0.03294 -0.03127 -0.02777 -0.00531 55 1PZ -0.02133 -0.01561 -0.04911 0.00225 0.01447 56 18 H 1S 0.16831 0.10824 -0.07558 -0.18206 -0.15611 57 19 H 1S -0.13023 0.17298 -0.07905 -0.10099 0.18432 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 1 1 C 1S -0.00896 -0.06717 -0.14921 -0.06431 -0.01162 2 1PX 0.06420 0.16367 -0.00824 0.01537 -0.09717 3 1PY -0.02429 0.03274 0.06302 -0.32747 0.13327 4 1PZ -0.28160 -0.16058 -0.17323 0.02128 0.27053 5 2 C 1S -0.04948 0.08060 0.19594 0.00055 0.02599 6 1PX -0.01611 0.17579 -0.24392 0.01958 0.00413 7 1PY -0.29222 -0.02281 0.11270 0.09278 0.05152 8 1PZ -0.05007 0.10071 0.06265 -0.31685 -0.05822 9 3 C 1S -0.03321 -0.10633 -0.17832 -0.05535 0.01194 10 1PX 0.01984 -0.18509 0.07100 -0.20637 -0.07842 11 1PY -0.11678 0.02032 -0.18750 0.01642 -0.23573 12 1PZ -0.02940 0.15170 -0.04173 -0.07819 -0.08289 13 4 C 1S -0.14631 0.03709 0.15422 0.07462 -0.02422 14 1PX -0.08616 -0.07306 0.19192 -0.06733 -0.32715 15 1PY 0.15617 -0.23879 0.13174 -0.10543 0.12316 16 1PZ 0.03767 0.07761 -0.00146 -0.14011 0.04692 17 5 C 1S 0.00126 -0.01552 -0.11522 -0.14885 0.06309 18 1PX -0.25022 0.19355 -0.13718 0.00339 0.13985 19 1PY 0.17596 0.15811 0.02725 0.27370 0.03258 20 1PZ 0.03723 0.22192 0.12661 -0.24222 -0.03647 21 6 C 1S -0.08085 0.02112 0.14420 0.08265 -0.01875 22 1PX -0.01908 0.14121 0.00190 -0.15213 0.05469 23 1PY 0.25496 0.08247 -0.20264 0.09683 -0.26866 24 1PZ -0.24338 -0.09910 -0.04190 0.27687 0.13504 25 7 H 1S 0.13947 0.02456 0.19692 -0.03138 0.21422 26 8 H 1S -0.18437 -0.16361 -0.16267 -0.07919 0.21225 27 9 H 1S -0.19901 0.01707 0.22274 -0.00929 0.03240 28 10 C 1S 0.04490 0.08485 0.02512 0.02954 0.00248 29 1PX 0.16131 -0.00313 0.26619 -0.08158 0.26333 30 1PY 0.03403 0.27757 0.13820 0.23092 0.07132 31 1PZ -0.06169 0.06996 -0.08256 -0.01781 -0.14003 32 11 C 1S 0.10068 0.01953 -0.06205 0.01611 -0.00052 33 1PX 0.30210 -0.03496 -0.20738 -0.11165 0.36053 34 1PY 0.06337 -0.17993 0.28940 -0.10652 0.01688 35 1PZ -0.07501 0.02285 0.11621 -0.05772 -0.12410 36 12 H 1S -0.15525 -0.11026 -0.12861 -0.19695 0.04781 37 13 H 1S -0.25726 -0.07555 0.16991 0.09527 0.19152 38 14 H 1S 0.07558 0.10240 -0.26622 0.05683 0.08300 39 15 O 1S -0.14386 0.06237 0.09022 -0.00949 -0.03555 40 1PX 0.12920 -0.23494 -0.06259 0.33727 0.08870 41 1PY -0.02824 0.27164 -0.08178 -0.01511 0.22006 42 1PZ 0.26965 -0.14026 0.02534 0.01769 -0.09485 43 16 S 1S -0.06046 -0.17647 -0.11814 0.01148 0.01946 44 1PX 0.04078 0.05585 0.04500 0.10709 0.14838 45 1PY 0.01374 -0.23152 0.05820 0.23103 -0.01210 46 1PZ 0.13343 -0.12970 0.13751 0.10417 -0.06192 47 1D 0 0.01130 -0.02149 0.02216 0.01224 -0.00332 48 1D+1 0.01378 -0.00060 0.01153 0.01212 0.00840 49 1D-1 -0.02066 0.01053 0.01218 0.00751 0.01560 50 1D+2 0.00899 -0.03300 -0.02009 0.02769 -0.01296 51 1D-2 -0.00075 -0.02297 0.00266 -0.00115 -0.01944 52 17 O 1S 0.03689 0.23004 0.08757 0.08806 0.15131 53 1PX -0.01597 -0.20705 -0.08576 -0.06668 -0.18645 54 1PY -0.00519 -0.13547 0.02598 0.13332 -0.02429 55 1PZ 0.07671 0.00782 0.12810 0.09262 0.04945 56 18 H 1S -0.00309 0.21476 0.03492 0.16854 -0.03129 57 19 H 1S 0.23001 -0.08159 -0.01233 -0.09282 0.21521 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 1 1 C 1S 0.00372 -0.02071 -0.05594 0.03257 0.01585 2 1PX -0.19482 -0.07465 0.08554 0.09172 -0.08921 3 1PY 0.02252 0.06070 -0.05585 -0.23789 0.07849 4 1PZ 0.07328 0.26046 -0.03374 -0.01396 0.06838 5 2 C 1S -0.04104 -0.09107 0.00864 -0.00472 -0.10060 6 1PX -0.23258 0.07809 -0.15585 -0.06461 -0.21631 7 1PY 0.07115 0.25066 0.30677 0.21288 -0.09229 8 1PZ -0.05092 0.11568 0.20063 -0.07012 -0.07489 9 3 C 1S -0.00616 -0.03108 -0.02991 -0.07498 0.01059 10 1PX 0.16481 -0.03391 0.21751 0.00905 0.14995 11 1PY 0.24033 -0.01970 0.06204 0.15928 -0.05084 12 1PZ -0.15035 0.07491 -0.00571 -0.05581 -0.04936 13 4 C 1S -0.02435 0.07102 0.01650 -0.04712 0.04951 14 1PX 0.04762 -0.02494 -0.18451 0.02959 -0.08267 15 1PY -0.09345 0.04157 -0.09303 -0.07163 0.05449 16 1PZ -0.10569 0.04062 0.07940 -0.04410 0.19943 17 5 C 1S 0.04485 0.05501 -0.00851 0.11902 0.00551 18 1PX -0.07219 -0.19132 0.02775 0.14919 0.07510 19 1PY 0.10135 0.27210 0.32557 -0.08025 0.03173 20 1PZ 0.06562 0.09084 0.09228 -0.00028 0.24273 21 6 C 1S -0.01421 -0.00060 0.08148 0.00273 0.00250 22 1PX -0.06799 0.04624 0.08784 0.03920 0.12835 23 1PY -0.05115 -0.07538 0.09144 0.33314 -0.02269 24 1PZ -0.11622 -0.12075 -0.03698 -0.04128 -0.16401 25 7 H 1S -0.10251 -0.19862 0.11120 -0.03156 -0.20117 26 8 H 1S 0.11312 0.19126 -0.08815 -0.06135 0.10245 27 9 H 1S 0.05570 0.13299 0.27556 0.13298 -0.07733 28 10 C 1S 0.00183 -0.02922 0.00655 -0.02505 0.01517 29 1PX -0.15916 -0.22978 0.15470 -0.06295 -0.24594 30 1PY -0.27186 0.24350 -0.29409 -0.08457 0.10724 31 1PZ -0.03785 0.16292 -0.05741 -0.03281 0.12298 32 11 C 1S -0.00014 0.03812 -0.01388 -0.00882 -0.00255 33 1PX -0.11643 0.07857 0.09200 0.10867 0.14009 34 1PY -0.09851 0.24017 -0.25012 0.43810 -0.05463 35 1PZ -0.02884 0.03809 -0.04070 0.03177 0.07377 36 12 H 1S -0.07092 -0.21976 -0.24104 0.13895 -0.06070 37 13 H 1S -0.01796 -0.00758 -0.03194 -0.22366 -0.06282 38 14 H 1S 0.04272 -0.13665 0.18040 -0.28845 0.05386 39 15 O 1S -0.14145 -0.10391 0.07262 0.01409 0.17952 40 1PX -0.02399 0.06361 0.10252 0.06197 -0.12403 41 1PY 0.28738 0.08378 0.01628 0.15721 -0.11542 42 1PZ 0.27881 0.33609 -0.06566 -0.22199 -0.26200 43 16 S 1S -0.06228 -0.00934 -0.01781 0.09107 0.01121 44 1PX 0.25402 -0.12907 -0.16116 0.10835 0.05424 45 1PY -0.15036 -0.07952 0.11312 0.08580 0.26353 46 1PZ 0.15316 -0.09503 -0.09832 -0.16700 0.15219 47 1D 0 0.01590 -0.04267 -0.01984 -0.00323 0.04307 48 1D+1 0.01128 -0.01466 -0.02278 0.01957 -0.03168 49 1D-1 0.00051 -0.02159 0.01190 0.02811 0.03544 50 1D+2 -0.06881 0.01430 0.02651 -0.01623 -0.02203 51 1D-2 -0.02308 -0.01089 -0.02613 -0.02583 -0.05597 52 17 O 1S 0.21692 -0.09527 -0.10070 0.11045 0.02546 53 1PX -0.24854 0.11812 0.11054 -0.22974 -0.01773 54 1PY -0.16228 -0.03436 0.17946 0.08181 0.41737 55 1PZ 0.30441 -0.17678 -0.17118 -0.06583 0.31741 56 18 H 1S -0.14490 0.22881 -0.22864 -0.05993 0.16662 57 19 H 1S -0.10696 0.16077 -0.06097 0.26496 0.03526 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.01913 -0.03709 -0.02084 -0.02036 0.01191 2 1PX 0.06861 0.04146 0.11496 0.03221 0.22468 3 1PY 0.30015 -0.05476 0.02149 -0.13303 -0.00402 4 1PZ -0.22714 -0.16488 0.20446 -0.05550 0.01600 5 2 C 1S 0.01632 -0.00877 -0.01049 -0.03218 -0.06062 6 1PX -0.03764 -0.14780 0.26832 -0.09998 0.16473 7 1PY -0.35206 0.02238 -0.02853 0.10909 0.11456 8 1PZ 0.23780 0.14450 -0.10569 0.08743 0.24512 9 3 C 1S -0.04261 -0.02144 -0.01761 0.02206 0.02312 10 1PX 0.11670 0.14582 -0.10815 0.27453 -0.02951 11 1PY 0.16022 0.02360 0.16151 -0.20873 -0.07970 12 1PZ 0.06022 0.00868 0.34847 0.31800 -0.06114 13 4 C 1S -0.04511 0.04684 -0.06422 0.00829 -0.02632 14 1PX 0.04191 -0.20536 0.15155 0.08775 -0.00884 15 1PY -0.08660 -0.03537 -0.28920 0.16696 0.17840 16 1PZ -0.09845 0.01703 0.20592 0.33120 -0.29760 17 5 C 1S -0.02219 0.00357 0.01188 -0.01510 0.00736 18 1PX 0.00298 0.23750 0.04170 -0.04418 -0.03789 19 1PY 0.10948 0.06223 0.10906 -0.17015 -0.16406 20 1PZ -0.09310 -0.16004 0.01705 -0.18947 -0.04468 21 6 C 1S 0.03806 0.00908 -0.02923 -0.03595 0.00456 22 1PX 0.03945 -0.05373 0.15849 -0.12577 0.09827 23 1PY -0.26634 0.00100 -0.02540 0.08182 0.07792 24 1PZ 0.07948 0.21024 0.08240 0.15654 0.06868 25 7 H 1S -0.11131 -0.12268 0.16003 -0.06287 0.00812 26 8 H 1S -0.11648 -0.16384 0.09862 -0.09526 -0.06684 27 9 H 1S -0.16502 0.07861 -0.12108 0.11241 0.08042 28 10 C 1S 0.03324 0.00823 0.00311 -0.01221 -0.02547 29 1PX -0.14423 -0.14478 0.24724 0.08294 0.01093 30 1PY -0.09339 -0.00603 -0.17672 0.05163 0.06951 31 1PZ 0.10647 0.10702 0.10798 0.36782 -0.05480 32 11 C 1S 0.01129 -0.02658 0.01381 -0.01789 -0.00017 33 1PX -0.02585 0.19609 -0.01014 0.08249 -0.10676 34 1PY 0.12364 0.13167 0.12148 -0.16737 0.00632 35 1PZ -0.02285 -0.05117 0.25330 0.22772 -0.29198 36 12 H 1S -0.07341 0.03861 -0.08114 0.16968 0.14688 37 13 H 1S 0.22848 0.09896 0.02103 0.00193 -0.02867 38 14 H 1S -0.08805 -0.05820 -0.13915 0.10176 0.03562 39 15 O 1S -0.03701 0.00331 0.02054 -0.08658 -0.03930 40 1PX 0.35958 0.05983 0.07351 0.09690 -0.08297 41 1PY 0.24671 0.01304 0.05784 0.15646 0.29619 42 1PZ -0.09277 -0.14365 0.09557 0.18005 0.18419 43 16 S 1S 0.07152 -0.14496 -0.01672 0.12890 -0.06819 44 1PX 0.03065 -0.06787 0.02949 0.10811 -0.04394 45 1PY 0.08844 -0.22434 0.02877 0.00575 -0.06966 46 1PZ -0.14873 0.24428 0.17267 -0.07135 0.00846 47 1D 0 -0.00923 0.03322 0.00582 0.00148 -0.03431 48 1D+1 0.00837 -0.08120 -0.06265 0.01834 -0.12058 49 1D-1 0.00663 -0.01840 -0.00653 -0.00040 0.01106 50 1D+2 0.03715 0.00366 0.00049 -0.04168 -0.02166 51 1D-2 -0.06643 0.06083 -0.03350 -0.04162 -0.15678 52 17 O 1S 0.03208 -0.09370 -0.02052 0.05993 -0.02149 53 1PX -0.11530 0.36670 0.17117 -0.19801 0.16237 54 1PY 0.20033 -0.34747 0.13094 0.03677 0.46001 55 1PZ -0.16633 0.31750 0.32133 0.01577 0.31246 56 18 H 1S 0.00231 0.05961 -0.17625 0.09244 0.02755 57 19 H 1S 0.05079 0.16610 0.06187 -0.07223 -0.04779 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 -0.01176 1 1 C 1S 0.00331 0.01312 0.01706 0.02280 0.03011 2 1PX 0.06031 0.53380 0.00409 -0.03833 0.06768 3 1PY 0.02071 0.11873 0.00770 0.04645 0.05244 4 1PZ 0.10729 0.18266 -0.05855 -0.10301 -0.00753 5 2 C 1S -0.03653 -0.00635 0.01489 -0.10612 0.04917 6 1PX 0.05262 -0.13382 -0.00442 0.21810 -0.07274 7 1PY 0.08049 -0.04755 -0.00001 0.06892 -0.01756 8 1PZ 0.00227 0.00672 0.04900 0.32582 -0.10465 9 3 C 1S 0.01929 -0.05237 0.01282 0.00406 -0.01093 10 1PX 0.00458 0.09743 -0.12791 -0.07460 -0.13698 11 1PY -0.08496 0.00806 0.01544 0.02617 0.05384 12 1PZ -0.00500 -0.15524 -0.34782 -0.06969 -0.37859 13 4 C 1S -0.08341 -0.01109 -0.02195 0.03794 0.00107 14 1PX 0.19906 0.02633 0.13492 -0.03689 -0.10025 15 1PY 0.20950 0.04906 -0.00809 -0.06643 0.05399 16 1PZ -0.02533 0.02494 0.35339 0.06175 -0.35682 17 5 C 1S -0.01209 -0.02832 -0.01531 0.01753 0.03197 18 1PX -0.21294 -0.02875 0.01291 -0.06663 -0.09857 19 1PY -0.09047 0.00666 -0.07765 0.08660 0.03565 20 1PZ 0.14826 -0.02972 -0.04716 -0.07824 -0.08931 21 6 C 1S 0.07401 -0.00705 -0.02545 0.00426 0.02501 22 1PX 0.16824 0.54881 -0.03763 -0.19937 0.04166 23 1PY 0.04328 0.07777 0.00533 -0.03841 -0.00035 24 1PZ -0.22877 0.27578 0.06857 -0.04232 -0.02490 25 7 H 1S 0.00314 -0.05662 -0.00254 0.01803 -0.00311 26 8 H 1S 0.07405 -0.02894 -0.03966 -0.05218 0.00568 27 9 H 1S 0.02887 -0.00412 0.02501 0.02930 0.01769 28 10 C 1S -0.02226 0.01380 -0.00070 -0.00626 0.00105 29 1PX 0.03157 -0.11175 -0.18746 -0.05881 0.18832 30 1PY 0.06358 0.01031 0.07180 0.02397 -0.06444 31 1PZ 0.00364 -0.09722 -0.47554 -0.20434 0.47594 32 11 C 1S 0.02737 -0.00197 0.00211 0.00208 0.00794 33 1PX -0.11655 0.00906 0.11378 0.03826 0.11737 34 1PY -0.09356 -0.02807 -0.08891 -0.01051 -0.08289 35 1PZ 0.00628 0.01985 0.48200 0.11339 0.48842 36 12 H 1S -0.01502 -0.02389 0.07707 -0.06625 -0.01397 37 13 H 1S -0.10920 0.02397 0.01768 0.03507 0.00936 38 14 H 1S 0.06795 0.02047 0.00604 -0.00910 -0.00228 39 15 O 1S -0.00760 -0.00449 -0.00523 -0.05326 -0.06924 40 1PX 0.52059 -0.03908 0.11288 -0.05375 -0.08112 41 1PY 0.18749 -0.20738 0.22980 -0.24881 -0.05514 42 1PZ -0.40902 0.19294 0.07867 0.00646 -0.06028 43 16 S 1S 0.04281 0.14378 -0.16296 0.35755 -0.06040 44 1PX 0.06342 0.08241 -0.05412 0.01154 0.01356 45 1PY 0.01321 0.07444 -0.10563 0.15070 -0.15537 46 1PZ -0.05509 0.02459 0.05133 -0.42040 -0.21883 47 1D 0 0.02931 0.02845 -0.05013 0.10035 0.02108 48 1D+1 -0.07156 0.05812 -0.03235 -0.07734 -0.03002 49 1D-1 -0.01174 -0.02404 0.01596 -0.08283 0.01493 50 1D+2 0.04898 -0.03829 0.05187 -0.12653 0.04747 51 1D-2 0.05889 0.06751 -0.06114 0.03554 0.01056 52 17 O 1S 0.00899 0.02657 -0.02098 0.02248 0.02510 53 1PX 0.18029 -0.14049 0.12817 -0.08646 0.09085 54 1PY -0.30157 -0.20991 0.13558 -0.11528 0.08816 55 1PZ 0.16121 -0.00421 -0.08851 0.45280 0.06188 56 18 H 1S 0.03091 0.02917 0.00672 -0.01457 0.00283 57 19 H 1S -0.12092 -0.01858 -0.01446 0.01700 0.00018 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05559 1 1 C 1S 0.04562 0.02548 -0.00672 0.00329 -0.03076 2 1PX -0.25555 0.40377 -0.32376 -0.26246 -0.05559 3 1PY -0.00494 0.08957 -0.07634 -0.03990 -0.05412 4 1PZ -0.16433 0.15151 -0.12975 -0.11502 0.00800 5 2 C 1S 0.05098 -0.07435 -0.14214 -0.11865 0.08306 6 1PX -0.10486 0.13408 0.19331 0.18193 -0.07511 7 1PY -0.04865 0.03957 0.07876 0.07786 -0.05590 8 1PZ -0.12730 0.13513 0.27217 0.23584 -0.11766 9 3 C 1S 0.02944 -0.04737 0.06176 -0.02364 -0.02092 10 1PX -0.07245 0.06064 -0.09163 0.02459 0.21701 11 1PY 0.00291 -0.00047 0.01652 0.01069 -0.06014 12 1PZ -0.09380 -0.08547 -0.02866 -0.05116 0.52192 13 4 C 1S -0.02094 0.04445 -0.02834 0.00113 -0.00343 14 1PX 0.04349 -0.08154 -0.03204 0.00670 -0.11121 15 1PY 0.00413 -0.03195 0.09151 -0.00558 0.09282 16 1PZ 0.07325 -0.12247 -0.27099 0.01656 -0.45464 17 5 C 1S -0.04956 -0.04466 -0.05251 -0.02626 0.03277 18 1PX 0.14502 0.06649 0.14490 0.03506 -0.04695 19 1PY -0.06505 -0.05509 -0.03123 -0.02238 0.04232 20 1PZ 0.12966 0.08199 0.06949 0.03634 -0.08476 21 6 C 1S -0.02310 -0.00345 0.03766 0.00130 0.02762 22 1PX 0.20289 -0.44236 0.27813 0.19964 0.10009 23 1PY 0.04423 -0.06901 0.03743 0.03615 0.00097 24 1PZ 0.13464 -0.18135 0.05360 0.09257 -0.01874 25 7 H 1S 0.00553 -0.01548 0.01922 -0.00461 -0.00535 26 8 H 1S -0.00873 -0.02454 -0.01260 -0.02063 0.03238 27 9 H 1S -0.02727 -0.03034 -0.02480 0.02624 -0.00875 28 10 C 1S -0.00173 0.00203 -0.02818 -0.01008 0.00681 29 1PX 0.04884 0.02131 0.04372 0.02007 -0.15662 30 1PY -0.01313 -0.01066 0.02560 0.00512 0.04511 31 1PZ 0.11975 0.05967 0.04998 0.02755 -0.38395 32 11 C 1S -0.00317 -0.01592 -0.00035 -0.00369 -0.00175 33 1PX -0.02353 0.05409 0.06402 0.00193 0.09451 34 1PY 0.01785 -0.02637 -0.04117 0.00050 -0.05993 35 1PZ -0.09237 0.12480 0.24586 -0.01613 0.34464 36 12 H 1S 0.06100 0.03806 0.00895 -0.03111 0.00878 37 13 H 1S 0.00110 -0.00299 -0.02399 -0.00630 -0.00643 38 14 H 1S -0.00022 -0.00643 0.00338 -0.00015 0.00383 39 15 O 1S 0.14728 0.09736 0.08219 -0.03748 -0.01750 40 1PX -0.04815 -0.10426 0.08325 -0.01050 -0.12868 41 1PY 0.23223 0.15002 0.06108 -0.21876 0.04341 42 1PZ 0.30129 0.04468 0.03772 0.01448 -0.01366 43 16 S 1S -0.16502 -0.03672 0.14565 0.02025 -0.08277 44 1PX -0.06417 0.19180 -0.23877 0.67704 0.08102 45 1PY 0.49979 0.46080 0.15617 -0.05281 0.08987 46 1PZ -0.36676 0.24868 0.42393 0.07580 -0.14271 47 1D 0 -0.04343 -0.13757 -0.01686 -0.11592 -0.01186 48 1D+1 -0.07411 -0.05944 0.08624 -0.18919 -0.03480 49 1D-1 -0.06063 -0.02289 -0.02743 -0.06124 0.01522 50 1D+2 -0.00318 0.00086 -0.18168 0.24785 0.03762 51 1D-2 0.02205 0.01828 -0.06740 0.08953 0.02243 52 17 O 1S 0.05333 0.04495 -0.10649 0.14514 0.04518 53 1PX 0.25518 0.08846 -0.27808 0.19930 0.12491 54 1PY -0.21326 -0.18883 -0.11486 0.08907 -0.01590 55 1PZ 0.06489 -0.14651 -0.04476 -0.19476 -0.00081 56 18 H 1S 0.00124 0.00690 -0.00597 0.00125 -0.00069 57 19 H 1S -0.00203 0.01677 -0.00835 -0.00015 -0.00496 36 37 38 39 40 V V V V V Eigenvalues -- 0.11178 0.11456 0.12667 0.13099 0.13534 1 1 C 1S 0.10533 -0.05255 -0.13104 0.13598 0.07292 2 1PX 0.03880 0.05846 0.00552 0.10698 -0.05877 3 1PY 0.14685 -0.15214 -0.13185 0.18837 0.15205 4 1PZ -0.17122 0.11885 0.22110 -0.13178 -0.08022 5 2 C 1S 0.08305 0.07429 0.09889 -0.20772 0.10511 6 1PX 0.36801 -0.05449 -0.13535 -0.23729 0.27780 7 1PY 0.13815 -0.14572 -0.17519 0.24694 0.10499 8 1PZ -0.29183 0.05404 0.19657 -0.06898 -0.18127 9 3 C 1S -0.15561 0.09980 -0.03296 -0.04398 -0.31865 10 1PX 0.37676 0.05454 -0.16418 -0.30759 0.19210 11 1PY 0.01055 -0.19600 0.20208 0.31840 0.19296 12 1PZ -0.12735 -0.00334 0.06288 0.21605 -0.01021 13 4 C 1S -0.12532 -0.00807 -0.12075 0.23665 0.27872 14 1PX 0.27340 -0.06305 0.17561 -0.15336 -0.25601 15 1PY 0.18521 -0.24326 0.44559 0.27920 0.07354 16 1PZ -0.04192 -0.17261 -0.03399 0.05927 0.00090 17 5 C 1S 0.03223 -0.24720 0.31330 -0.27094 0.01449 18 1PX 0.44515 0.30855 0.25652 0.20624 -0.27996 19 1PY 0.16091 -0.31428 0.25623 -0.11303 -0.15273 20 1PZ -0.09495 0.35208 0.29167 -0.05363 0.42589 21 6 C 1S 0.05592 0.00712 -0.12563 0.11567 -0.16808 22 1PX -0.00823 -0.09848 -0.20465 0.01386 -0.10493 23 1PY -0.01189 -0.07926 0.02028 -0.00500 0.07791 24 1PZ -0.18073 -0.05701 0.21496 -0.22868 0.35294 25 7 H 1S -0.11017 -0.01543 0.03858 0.12661 -0.05354 26 8 H 1S 0.08819 0.00037 -0.08879 0.01273 -0.07300 27 9 H 1S 0.02586 0.09560 -0.03193 -0.15720 -0.05419 28 10 C 1S -0.04350 0.01586 -0.01450 -0.00986 0.04348 29 1PX 0.07840 -0.02002 0.00600 -0.05703 -0.00918 30 1PY 0.05167 -0.04556 0.05131 0.07878 -0.00257 31 1PZ -0.03585 -0.02141 0.01761 0.00817 -0.01577 32 11 C 1S -0.05818 -0.02824 0.03640 -0.02624 -0.02790 33 1PX 0.11395 0.04958 -0.00725 -0.01163 -0.00138 34 1PY 0.00778 -0.05935 0.07762 0.03476 0.00678 35 1PZ -0.02908 0.05151 0.04538 0.02307 0.03876 36 12 H 1S -0.02980 -0.11982 0.02189 0.05576 0.05938 37 13 H 1S 0.08885 -0.11254 -0.02570 0.04046 -0.00216 38 14 H 1S 0.03905 -0.07546 0.11134 0.09525 0.06096 39 15 O 1S 0.03355 0.10311 0.03682 0.03182 0.02154 40 1PX 0.05014 0.33016 0.02954 0.12364 0.10938 41 1PY -0.07548 -0.13358 -0.07027 -0.06450 0.00318 42 1PZ 0.10960 0.27482 0.02549 0.14021 -0.01225 43 16 S 1S 0.01935 0.05444 0.00862 0.01966 0.01867 44 1PX -0.03420 -0.00365 0.03023 0.04303 -0.05601 45 1PY -0.07363 -0.18471 -0.02913 -0.09154 -0.04916 46 1PZ -0.03215 -0.11788 -0.03754 -0.02803 0.00153 47 1D 0 0.00329 0.12930 0.06933 0.03726 0.01720 48 1D+1 0.06198 0.06537 0.00965 -0.00897 0.06011 49 1D-1 -0.02601 -0.09495 -0.03516 -0.02539 0.00827 50 1D+2 0.01994 0.11888 0.04587 0.03978 0.02740 51 1D-2 0.04955 0.05522 0.04455 0.04977 0.01766 52 17 O 1S -0.00899 -0.00546 0.00796 0.00488 -0.01635 53 1PX -0.01083 -0.01806 0.01118 -0.00510 -0.02537 54 1PY 0.03647 0.07214 0.02319 0.03823 0.01472 55 1PZ 0.03694 0.04768 0.00057 -0.00095 0.03053 56 18 H 1S 0.05266 0.05467 -0.06441 -0.15110 -0.04770 57 19 H 1S -0.09097 0.06702 -0.13936 -0.00233 0.03398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18839 0.19456 0.19811 1 1 C 1S 0.16388 -0.33588 0.14706 -0.03364 0.03703 2 1PX 0.03110 -0.08762 0.10558 0.02525 0.02741 3 1PY 0.38395 0.25058 -0.09199 -0.05006 -0.00999 4 1PZ -0.13842 0.10078 -0.18962 -0.00622 -0.03088 5 2 C 1S -0.26804 0.05064 -0.34742 -0.00866 -0.18220 6 1PX -0.18399 0.01913 0.08348 -0.01158 -0.00962 7 1PY 0.31809 -0.02633 -0.21303 -0.10040 -0.16896 8 1PZ -0.13475 0.05792 -0.17778 0.00877 -0.06945 9 3 C 1S 0.34152 -0.07085 -0.11773 0.36084 0.13254 10 1PX -0.04375 -0.02398 -0.11299 0.28061 -0.01196 11 1PY -0.21460 -0.12898 -0.11010 0.37170 0.12844 12 1PZ 0.07014 -0.01395 0.05333 -0.06012 0.02512 13 4 C 1S -0.25908 -0.06747 -0.19938 -0.14000 0.33980 14 1PX 0.10234 -0.02214 -0.17518 -0.22428 0.36342 15 1PY -0.16199 -0.05196 0.09115 -0.02420 -0.11491 16 1PZ -0.12725 -0.00996 0.04095 0.06412 -0.12363 17 5 C 1S 0.20008 -0.31486 -0.03516 -0.09626 -0.05729 18 1PX 0.01609 -0.02877 0.00961 -0.03296 -0.12296 19 1PY 0.05605 0.32044 0.11971 0.06629 0.12426 20 1PZ 0.23018 0.07192 0.09297 0.01587 0.09632 21 6 C 1S -0.08948 0.24045 -0.24010 0.00262 -0.09564 22 1PX -0.14751 -0.06195 0.02526 0.00819 0.00473 23 1PY 0.15905 0.33946 -0.12230 -0.03472 -0.00614 24 1PZ 0.22383 -0.00733 -0.04439 -0.01648 0.01832 25 7 H 1S 0.03614 -0.01566 0.09212 -0.14757 0.12284 26 8 H 1S -0.12893 0.09597 0.10029 0.05241 0.00330 27 9 H 1S -0.10709 -0.03788 0.53080 0.08814 0.28847 28 10 C 1S -0.08634 0.05867 0.05317 -0.22502 -0.06850 29 1PX 0.02948 -0.04195 -0.13389 0.31934 -0.03694 30 1PY 0.05023 -0.13177 -0.15379 0.45344 0.20809 31 1PZ -0.04191 0.00181 0.02587 -0.07279 0.04029 32 11 C 1S 0.06631 0.00986 0.11649 0.09250 -0.18674 33 1PX -0.03909 -0.05321 -0.24289 -0.25996 0.45420 34 1PY -0.03332 -0.00783 0.09577 -0.02462 -0.18219 35 1PZ 0.03600 0.01629 0.08808 0.05999 -0.14769 36 12 H 1S -0.05557 0.54809 0.14196 0.13340 0.19311 37 13 H 1S 0.11515 0.07686 0.13120 -0.02511 0.06163 38 14 H 1S -0.09251 -0.02027 0.07873 -0.02864 -0.17107 39 15 O 1S 0.00895 0.00733 0.00604 0.00193 -0.00511 40 1PX 0.03097 0.02550 0.00759 0.00000 0.00413 41 1PY -0.03305 -0.01880 -0.02370 0.01253 0.00271 42 1PZ -0.01470 0.02674 -0.01302 0.00452 -0.02896 43 16 S 1S 0.01124 0.00328 0.00111 -0.00776 -0.00496 44 1PX 0.02138 -0.00042 -0.00348 0.00340 0.00357 45 1PY -0.04694 -0.01684 0.00230 0.00188 0.00209 46 1PZ 0.02329 -0.00219 0.02682 -0.00407 0.01612 47 1D 0 0.00144 0.08214 -0.01862 0.07848 0.05343 48 1D+1 -0.02654 0.06202 0.01093 0.01333 -0.04322 49 1D-1 0.03160 -0.08679 -0.12080 -0.06340 -0.09608 50 1D+2 -0.00164 0.04457 0.00954 0.00175 -0.01167 51 1D-2 0.04264 0.10756 -0.01452 0.05298 -0.02240 52 17 O 1S -0.00169 -0.00047 -0.00527 0.00363 -0.00044 53 1PX -0.01618 -0.00245 -0.01469 0.00705 -0.00758 54 1PY 0.01789 0.03269 0.00147 0.01589 0.00100 55 1PZ -0.01048 0.00342 -0.00476 -0.00947 -0.02111 56 18 H 1S 0.06524 0.06697 0.02345 -0.10114 -0.17061 57 19 H 1S 0.00641 0.04236 0.02100 0.15487 -0.07359 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20498 0.20581 0.20900 0.21126 1 1 C 1S 0.21472 0.27358 -0.10168 -0.01693 -0.27332 2 1PX 0.05981 -0.03256 0.00515 -0.13363 0.18635 3 1PY -0.21768 -0.13930 0.00740 0.21022 -0.14643 4 1PZ -0.05449 0.07974 -0.03251 0.19392 -0.38408 5 2 C 1S 0.09300 0.00332 0.08063 -0.13600 0.00224 6 1PX -0.02980 0.01515 0.06357 0.07109 -0.04296 7 1PY 0.17222 0.09406 0.00875 -0.16416 0.07949 8 1PZ 0.03439 0.08200 0.00845 -0.01970 0.13135 9 3 C 1S -0.02318 0.00670 -0.10332 0.02884 0.06274 10 1PX -0.02164 0.00453 0.06953 0.00735 -0.00880 11 1PY -0.05917 -0.03009 -0.06238 0.01864 -0.03150 12 1PZ -0.00526 -0.00808 -0.04602 -0.00072 -0.01672 13 4 C 1S 0.00345 -0.02555 -0.07211 0.02182 0.00375 14 1PX 0.02602 0.03688 0.01912 -0.02663 -0.00111 15 1PY -0.03208 0.00430 0.13161 -0.04719 -0.07809 16 1PZ -0.00601 -0.00541 0.02273 0.01447 -0.02091 17 5 C 1S -0.04193 -0.09909 0.12047 0.07064 0.05166 18 1PX -0.08205 -0.02179 0.05898 -0.00837 -0.05506 19 1PY 0.13413 0.20190 -0.04732 -0.17456 -0.04935 20 1PZ 0.03223 0.03928 -0.04457 -0.13791 0.05875 21 6 C 1S -0.17059 -0.09510 0.01145 0.18379 -0.11743 22 1PX 0.06673 0.06480 -0.02122 -0.01332 -0.02605 23 1PY -0.26122 -0.23495 0.07272 0.15115 0.02195 24 1PZ -0.03517 -0.05899 0.01865 0.00925 0.06992 25 7 H 1S -0.07861 0.06038 0.35394 0.05554 0.02440 26 8 H 1S -0.04564 -0.24965 0.10304 -0.23475 0.58917 27 9 H 1S -0.21380 -0.08671 -0.04917 0.24022 -0.10869 28 10 C 1S 0.01964 -0.02368 -0.01228 -0.00740 0.03680 29 1PX 0.05369 -0.04721 -0.34352 -0.03789 -0.02993 30 1PY -0.10941 -0.00254 0.12998 0.07028 0.08405 31 1PZ -0.03182 0.01764 0.15743 0.02315 0.02861 32 11 C 1S 0.00737 -0.00970 -0.03396 -0.02383 0.05902 33 1PX 0.03628 -0.03534 -0.22159 0.03967 0.10795 34 1PY -0.00314 -0.13047 -0.40080 0.19122 0.14244 35 1PZ -0.01275 -0.01470 -0.01326 0.01809 -0.00151 36 12 H 1S 0.16294 0.23511 -0.13417 -0.20145 -0.04250 37 13 H 1S -0.04982 -0.07455 0.03882 -0.02660 0.06579 38 14 H 1S -0.02386 -0.11283 -0.28259 0.18536 0.05960 39 15 O 1S 0.00428 -0.00028 0.00443 0.00760 0.00722 40 1PX -0.01881 -0.00975 -0.02229 -0.04362 -0.00688 41 1PY 0.10495 -0.00809 0.04216 0.13149 0.04554 42 1PZ -0.01944 0.01708 -0.00938 -0.01292 -0.00521 43 16 S 1S -0.03839 0.02572 -0.01518 -0.02907 0.00296 44 1PX 0.00578 -0.00604 -0.00156 -0.00375 0.00597 45 1PY -0.01863 0.01796 0.00495 0.02809 0.02260 46 1PZ 0.04614 -0.04306 0.01061 0.01574 -0.00803 47 1D 0 0.30731 -0.25783 0.05325 -0.05444 -0.08798 48 1D+1 -0.14234 0.47692 -0.00161 0.31361 0.26778 49 1D-1 -0.30463 0.38830 -0.09084 -0.07811 0.16450 50 1D+2 -0.27421 0.28923 -0.09251 -0.07102 0.09349 51 1D-2 0.53063 0.14540 0.17821 0.56721 0.25019 52 17 O 1S 0.01311 -0.00449 0.00529 0.01023 0.00277 53 1PX 0.00821 0.02724 0.01131 0.04263 0.02298 54 1PY 0.13790 -0.00588 0.04348 0.11264 0.03280 55 1PZ -0.09112 0.14100 -0.01835 0.03570 0.05688 56 18 H 1S 0.11467 0.00156 -0.25703 -0.08018 -0.10937 57 19 H 1S -0.02590 0.11249 0.41626 -0.13237 -0.20168 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21590 0.21767 0.22626 0.22680 1 1 C 1S 0.08075 0.06501 0.06008 -0.00078 -0.01612 2 1PX -0.00595 -0.03667 -0.04727 0.01785 -0.02071 3 1PY -0.01553 0.01652 -0.15446 0.01427 0.03288 4 1PZ 0.01442 0.06942 0.15023 -0.04152 0.00494 5 2 C 1S 0.09606 0.02854 0.11824 -0.06391 -0.07358 6 1PX 0.03037 0.02355 -0.00389 -0.03571 0.08434 7 1PY 0.07901 0.03046 0.02643 -0.00423 -0.08453 8 1PZ -0.02983 -0.02262 0.07782 -0.00830 -0.00502 9 3 C 1S 0.06222 -0.06256 0.02541 -0.01760 -0.02432 10 1PX 0.16385 0.00013 0.05538 -0.13593 0.00046 11 1PY -0.14476 -0.13312 -0.03141 -0.14205 0.01565 12 1PZ -0.07996 -0.01163 -0.03581 0.03611 -0.00893 13 4 C 1S -0.10812 -0.10906 -0.00245 0.01722 -0.00270 14 1PX 0.00371 -0.15445 -0.01042 0.16374 -0.02653 15 1PY -0.17773 0.01889 -0.07770 -0.01500 0.01997 16 1PZ -0.02904 0.04322 -0.01892 -0.05294 0.00884 17 5 C 1S -0.08033 -0.04141 -0.03127 0.02738 -0.02209 18 1PX -0.02370 0.02632 -0.02274 0.01813 0.03137 19 1PY 0.11214 0.00257 -0.06159 0.04207 -0.01728 20 1PZ 0.02665 -0.01514 0.02524 0.02301 -0.00049 21 6 C 1S 0.07970 0.01692 -0.38062 0.01200 0.03161 22 1PX 0.00342 0.01322 0.08539 -0.01492 -0.00424 23 1PY -0.17647 -0.01364 0.32512 -0.03439 0.02157 24 1PZ 0.05637 -0.03433 -0.30256 0.04013 -0.00141 25 7 H 1S 0.34272 -0.18794 0.01644 -0.45164 0.02773 26 8 H 1S -0.06355 -0.11320 -0.14103 0.03170 -0.00652 27 9 H 1S -0.09913 -0.01249 -0.10842 0.05055 0.11725 28 10 C 1S -0.03477 0.38040 0.03066 0.45634 -0.02111 29 1PX -0.30725 -0.03707 -0.03567 0.14640 -0.01231 30 1PY 0.23020 0.19413 0.08441 0.10344 -0.01759 31 1PZ 0.15200 0.04209 0.02840 -0.04260 0.00640 32 11 C 1S -0.13568 0.45944 -0.08539 -0.35196 0.04620 33 1PX -0.03581 0.11275 -0.02087 -0.12409 0.00546 34 1PY 0.33825 -0.01782 0.10376 -0.02689 -0.00670 35 1PZ 0.06847 -0.03354 0.02635 0.02946 -0.00226 36 12 H 1S 0.13286 0.03196 -0.02674 0.00273 0.00123 37 13 H 1S -0.22126 -0.00502 0.66998 -0.05097 -0.00653 38 14 H 1S 0.39764 -0.36172 0.15334 0.23671 -0.03673 39 15 O 1S -0.00616 0.00103 0.00537 -0.00230 0.01536 40 1PX 0.00890 0.00708 0.00616 0.01475 0.00163 41 1PY -0.03531 -0.01302 0.01130 -0.01779 0.02813 42 1PZ 0.00583 0.00856 0.00662 0.00309 0.08551 43 16 S 1S 0.00495 0.00183 0.00043 0.00511 0.00454 44 1PX -0.00341 -0.00418 -0.00251 -0.00002 -0.01029 45 1PY -0.01475 -0.00719 0.00917 -0.01203 0.04184 46 1PZ -0.00187 -0.00001 -0.00547 -0.00182 0.02661 47 1D 0 0.06605 0.00290 0.09673 -0.09748 0.44870 48 1D+1 -0.13971 -0.03633 0.01009 -0.06569 -0.34352 49 1D-1 -0.00347 -0.04258 0.02298 0.09952 0.75647 50 1D+2 -0.01294 -0.01064 0.05538 -0.07925 -0.01209 51 1D-2 -0.14872 -0.04444 -0.02946 0.07083 0.20760 52 17 O 1S -0.00259 -0.00161 0.00066 -0.00231 -0.00477 53 1PX -0.01410 -0.00547 0.00168 -0.00880 -0.03460 54 1PY -0.02520 -0.00463 -0.00859 0.00904 -0.02204 55 1PZ -0.02389 -0.00530 -0.00200 -0.00034 -0.07230 56 18 H 1S -0.29379 -0.44123 -0.10140 -0.32579 0.01844 57 19 H 1S -0.10210 -0.36194 0.01211 0.35224 -0.03163 56 57 V V Eigenvalues -- 0.23120 0.26577 1 1 C 1S 0.02556 -0.00625 2 1PX 0.00313 0.00273 3 1PY 0.03916 -0.00460 4 1PZ -0.03864 0.00706 5 2 C 1S -0.08656 0.03901 6 1PX 0.04890 -0.03000 7 1PY 0.07821 -0.01711 8 1PZ 0.03742 -0.03104 9 3 C 1S -0.01589 0.00278 10 1PX -0.04881 0.01084 11 1PY -0.03939 0.00546 12 1PZ 0.00444 0.00211 13 4 C 1S 0.00337 0.00325 14 1PX 0.03637 -0.00150 15 1PY 0.00818 -0.00028 16 1PZ 0.00489 0.00220 17 5 C 1S 0.09116 0.02848 18 1PX -0.04067 -0.02285 19 1PY -0.02116 -0.00582 20 1PZ -0.09751 -0.03763 21 6 C 1S 0.04567 0.00351 22 1PX 0.00393 0.00344 23 1PY -0.04034 0.00244 24 1PZ 0.03636 -0.00120 25 7 H 1S -0.07493 0.00364 26 8 H 1S 0.00232 0.00073 27 9 H 1S 0.00346 -0.00763 28 10 C 1S 0.08370 -0.00602 29 1PX 0.02058 -0.00094 30 1PY -0.00741 0.00413 31 1PZ -0.00576 -0.00042 32 11 C 1S -0.05054 0.00020 33 1PX -0.01813 0.00056 34 1PY -0.01134 -0.00036 35 1PZ -0.00086 -0.00054 36 12 H 1S -0.07237 -0.01468 37 13 H 1S -0.07177 0.00051 38 14 H 1S 0.02918 -0.00003 39 15 O 1S 0.01361 0.01772 40 1PX -0.14015 -0.06745 41 1PY 0.12183 0.08048 42 1PZ -0.02620 0.00587 43 16 S 1S -0.01995 0.06845 44 1PX 0.01014 -0.24333 45 1PY 0.10686 0.02065 46 1PZ 0.06445 0.05242 47 1D 0 0.66685 -0.23996 48 1D+1 0.31276 -0.47009 49 1D-1 -0.19775 -0.14714 50 1D+2 0.49937 0.63150 51 1D-2 -0.17577 0.28225 52 17 O 1S 0.00586 -0.13306 53 1PX 0.01906 -0.32360 54 1PY -0.04815 -0.02199 55 1PZ -0.01478 0.11334 56 18 H 1S -0.04238 0.00129 57 19 H 1S 0.05350 -0.00045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11027 2 1PX -0.02776 0.97526 3 1PY 0.01688 -0.01571 0.95437 4 1PZ 0.07451 -0.03643 0.03583 1.02213 5 2 C 1S 0.23478 0.04933 0.31952 -0.30861 1.13461 6 1PX -0.05363 0.16656 -0.05308 0.10934 -0.05401 7 1PY -0.33833 -0.05225 -0.33094 0.37462 0.03810 8 1PZ 0.32000 0.14625 0.41514 -0.24208 -0.03805 9 3 C 1S -0.00168 0.00534 0.00119 0.00996 0.24101 10 1PX -0.00038 -0.00658 0.00214 -0.01958 -0.40817 11 1PY -0.00063 -0.01923 -0.00171 0.00261 0.01166 12 1PZ 0.00597 0.03041 0.01184 -0.00701 0.14912 13 4 C 1S -0.01611 -0.04311 -0.00914 -0.00754 -0.01537 14 1PX 0.01015 0.05009 0.00510 0.01681 0.00611 15 1PY -0.00154 0.04703 -0.00172 0.02295 -0.01784 16 1PZ -0.00815 -0.00534 -0.01104 0.00590 -0.00280 17 5 C 1S 0.00278 -0.01994 0.00090 -0.00157 -0.03835 18 1PX -0.00703 0.01724 -0.00751 0.01501 0.02293 19 1PY -0.00201 -0.01299 0.00493 -0.02489 -0.01806 20 1PZ -0.00757 0.00586 0.02735 0.02544 0.00213 21 6 C 1S 0.31987 0.14472 -0.46508 -0.14046 -0.00168 22 1PX -0.13708 0.75472 0.31304 0.34957 0.01350 23 1PY 0.46589 0.29681 -0.47314 -0.12610 -0.01250 24 1PZ 0.14842 0.34699 -0.16637 0.19195 0.00524 25 7 H 1S -0.00390 0.00301 -0.00366 0.00765 0.05291 26 8 H 1S 0.58248 -0.33517 0.18436 0.68895 -0.01821 27 9 H 1S -0.00086 0.00288 0.00792 -0.00018 0.53736 28 10 C 1S 0.01552 -0.00373 0.01580 -0.02149 -0.01659 29 1PX -0.02773 -0.00455 -0.03189 0.03223 0.03465 30 1PY -0.00862 0.01005 -0.00750 0.01529 -0.00259 31 1PZ -0.03686 -0.03859 -0.05050 0.03212 -0.00170 32 11 C 1S 0.00390 0.00540 0.00253 -0.00063 0.01766 33 1PX -0.00738 -0.02158 -0.00504 -0.00445 -0.02420 34 1PY 0.00291 0.00643 0.00164 0.00098 0.01122 35 1PZ -0.00226 -0.03681 -0.00854 -0.01541 -0.00014 36 12 H 1S 0.03433 0.01719 -0.04373 -0.01067 0.01293 37 13 H 1S -0.01570 -0.01232 0.00412 0.00821 0.04310 38 14 H 1S -0.00127 0.00396 -0.00086 0.00285 -0.00783 39 15 O 1S -0.00795 0.01773 0.00251 0.01866 0.01390 40 1PX 0.00155 0.04369 0.02078 0.01606 0.00075 41 1PY -0.01526 -0.02109 -0.01061 0.00675 -0.01914 42 1PZ -0.02625 0.10084 0.00983 0.06723 -0.02875 43 16 S 1S 0.01207 0.03710 0.02104 0.00190 0.06589 44 1PX -0.00137 0.00215 -0.00769 0.00986 0.17227 45 1PY -0.01703 0.03245 0.00401 0.04733 0.07911 46 1PZ 0.00509 -0.04683 -0.01710 -0.01915 0.32027 47 1D 0 0.01400 -0.00431 0.01847 -0.02712 0.00387 48 1D+1 0.00300 -0.00736 0.00159 -0.00971 0.08644 49 1D-1 -0.00821 -0.01672 -0.01236 0.00565 0.04092 50 1D+2 -0.00214 -0.00807 -0.00272 0.00109 0.03396 51 1D-2 -0.00756 -0.00030 -0.00735 0.01260 0.03412 52 17 O 1S -0.00356 -0.00064 -0.00305 0.00326 0.00736 53 1PX -0.01871 -0.00657 -0.01600 0.01512 -0.05717 54 1PY 0.01253 -0.01406 0.00205 -0.02209 -0.02822 55 1PZ -0.00513 0.01528 0.00422 0.00535 -0.11886 56 18 H 1S 0.00199 0.00111 0.00171 -0.00291 -0.01895 57 19 H 1S -0.00131 -0.01149 -0.00136 -0.00393 0.00422 6 7 8 9 10 6 1PX 1.06557 7 1PY -0.01290 1.11635 8 1PZ 0.04254 0.04858 1.10629 9 3 C 1S 0.44724 -0.00793 -0.16451 1.08865 10 1PX -0.57682 0.00209 0.28124 0.00446 0.92468 11 1PY 0.02033 0.08378 -0.01462 -0.01122 0.00390 12 1PZ 0.30473 0.00062 0.06137 -0.00703 0.01580 13 4 C 1S -0.02558 0.01055 0.01687 0.27775 0.14882 14 1PX 0.00928 0.00844 -0.00853 -0.13629 0.04281 15 1PY -0.04303 0.01571 0.01887 0.43720 0.23072 16 1PZ -0.00994 -0.00348 -0.00191 0.11309 0.10231 17 5 C 1S 0.01139 0.02396 0.01637 -0.01071 -0.00737 18 1PX -0.06309 -0.01851 -0.03307 -0.02097 -0.00221 19 1PY 0.00180 -0.00534 0.01882 -0.01960 -0.02472 20 1PZ -0.02749 0.01484 -0.07049 -0.00451 -0.00128 21 6 C 1S -0.00339 0.01250 -0.00141 -0.01418 0.00679 22 1PX -0.04527 -0.02809 -0.03640 -0.04683 0.06677 23 1PY -0.00018 0.02758 -0.02980 -0.01513 0.01983 24 1PZ -0.01624 0.00864 0.00216 -0.01161 0.03074 25 7 H 1S 0.07691 0.00725 -0.02709 -0.00913 0.01487 26 8 H 1S 0.00094 0.01858 -0.02754 0.02686 -0.04011 27 9 H 1S -0.23558 0.73380 0.26223 -0.00096 0.00402 28 10 C 1S -0.01391 -0.01656 0.00107 0.33574 0.27142 29 1PX 0.02716 -0.00220 -0.03272 -0.28939 0.03186 30 1PY 0.02228 -0.00134 -0.00162 -0.43932 -0.36708 31 1PZ -0.02578 -0.00409 -0.04578 0.05926 0.31688 32 11 C 1S 0.03321 -0.00209 -0.01208 -0.01084 -0.00616 33 1PX -0.04411 0.00056 0.01509 0.01305 0.00094 34 1PY 0.01618 0.00019 -0.00676 -0.02708 -0.00005 35 1PZ 0.00481 0.00103 -0.00214 -0.00121 0.00241 36 12 H 1S 0.00073 -0.00330 0.00068 0.03830 0.01641 37 13 H 1S -0.00590 -0.05782 0.05771 0.00622 -0.00452 38 14 H 1S -0.01418 0.00258 0.00634 0.05453 0.02799 39 15 O 1S -0.02789 0.00603 -0.02824 -0.00709 0.00453 40 1PX -0.01020 -0.01686 -0.01455 -0.01558 0.02183 41 1PY 0.02151 0.03459 0.04048 -0.01052 0.00805 42 1PZ 0.03426 0.01956 0.04729 -0.01699 0.01028 43 16 S 1S -0.10460 -0.05646 -0.13612 -0.01125 0.01546 44 1PX -0.12337 -0.09718 -0.29352 0.02912 -0.04939 45 1PY -0.09606 0.04508 -0.13611 -0.00541 -0.00176 46 1PZ -0.40539 -0.18632 -0.47684 -0.00756 0.01662 47 1D 0 -0.02644 -0.02026 0.02229 -0.01338 0.02203 48 1D+1 -0.10129 -0.06174 -0.14087 -0.00640 0.00150 49 1D-1 -0.05550 0.00690 -0.06522 -0.00213 0.00248 50 1D+2 -0.00609 -0.03679 -0.07180 0.01812 -0.03277 51 1D-2 -0.03121 -0.00079 -0.06793 0.00278 -0.01145 52 17 O 1S 0.00920 -0.00084 -0.01831 0.01127 -0.01787 53 1PX 0.09327 0.04469 0.08475 0.03127 -0.04315 54 1PY 0.03018 -0.01621 0.03671 0.01225 -0.01132 55 1PZ 0.12142 0.05713 0.18052 -0.00104 0.00561 56 18 H 1S -0.02582 -0.00067 0.00790 -0.00727 -0.02045 57 19 H 1S 0.00579 -0.00169 -0.00256 -0.01698 -0.01039 11 12 13 14 15 11 1PY 0.94867 12 1PZ -0.00065 0.94771 13 4 C 1S -0.43113 -0.11316 1.11193 14 1PX 0.18414 0.08610 -0.03101 0.97879 15 1PY -0.54431 -0.19426 -0.00963 0.00668 0.97447 16 1PZ -0.17651 0.17754 0.00462 0.00491 -0.00728 17 5 C 1S 0.01279 0.00163 0.23890 -0.31632 -0.29466 18 1PX 0.03403 0.00858 0.33697 -0.31495 -0.39347 19 1PY 0.02142 0.00840 0.32428 -0.37885 -0.27546 20 1PZ 0.00290 0.00084 -0.04944 0.07554 0.04496 21 6 C 1S 0.00736 -0.00665 -0.01027 0.01051 0.01078 22 1PX 0.00146 -0.03542 -0.00800 0.00902 0.00380 23 1PY 0.00004 -0.00590 -0.00095 -0.00131 0.00464 24 1PZ -0.00716 -0.00363 0.02251 -0.03101 -0.02851 25 7 H 1S -0.01722 -0.00681 -0.01596 0.00505 -0.02442 26 8 H 1S 0.00040 0.00369 0.00324 -0.00169 0.00034 27 9 H 1S 0.00957 0.00807 0.03912 -0.01771 0.04997 28 10 C 1S 0.41109 -0.05713 -0.01139 0.00103 -0.01760 29 1PX -0.36616 0.31981 -0.00566 0.00201 0.00476 30 1PY -0.35549 -0.02280 0.02808 -0.01834 0.03321 31 1PZ -0.02012 0.82255 0.00608 -0.00408 0.00487 32 11 C 1S 0.01073 0.00266 0.33624 0.45997 -0.11852 33 1PX -0.02142 -0.00229 -0.48903 -0.43602 0.13238 34 1PY 0.02825 0.00275 0.13369 0.13713 0.11571 35 1PZ 0.00305 0.01349 0.14869 0.39398 -0.17513 36 12 H 1S -0.04896 -0.01214 -0.01916 0.02810 0.01827 37 13 H 1S -0.00406 0.00563 0.02798 -0.03334 -0.02786 38 14 H 1S -0.07024 -0.01967 -0.00945 -0.01555 -0.01363 39 15 O 1S 0.00565 0.00145 0.00531 -0.00008 -0.01560 40 1PX 0.00116 0.00498 -0.06072 0.04771 0.05993 41 1PY 0.00078 -0.01027 -0.04812 0.03774 0.04729 42 1PZ 0.01210 0.01045 0.00497 0.00099 -0.01055 43 16 S 1S 0.00024 0.00679 0.00178 -0.00599 -0.00422 44 1PX -0.00946 -0.03271 -0.01726 0.01538 0.02426 45 1PY 0.01102 -0.00710 0.00101 0.01170 -0.00264 46 1PZ -0.00037 -0.01094 -0.01298 0.02063 -0.00120 47 1D 0 0.00070 0.00056 0.00576 -0.00620 -0.00613 48 1D+1 0.00097 -0.00589 0.00176 -0.00181 -0.01015 49 1D-1 -0.00134 -0.00727 -0.00290 0.00251 0.00398 50 1D+2 -0.00437 -0.00775 -0.01356 0.01420 0.01394 51 1D-2 0.00342 -0.00501 0.00583 -0.00400 -0.00791 52 17 O 1S -0.00168 -0.00540 -0.00327 0.00320 0.00621 53 1PX -0.00161 0.00960 -0.00514 0.00622 0.01229 54 1PY -0.00608 0.00568 0.00188 -0.00613 -0.00251 55 1PZ 0.00166 0.02090 0.00779 -0.01164 -0.00824 56 18 H 1S 0.00253 0.01041 0.05340 -0.01880 0.07398 57 19 H 1S 0.02265 0.00674 -0.00488 -0.00608 0.01759 16 17 18 19 20 16 1PZ 0.98224 17 5 C 1S 0.03087 1.09977 18 1PX 0.06465 0.07294 0.84779 19 1PY 0.03081 -0.08131 0.00540 1.01791 20 1PZ 0.12659 0.02836 -0.08969 0.06519 0.87289 21 6 C 1S 0.00395 0.23695 -0.18620 0.03244 0.42254 22 1PX 0.03851 0.16044 0.05183 0.01487 0.32587 23 1PY 0.01714 -0.02666 0.03787 0.07679 -0.06268 24 1PZ -0.00016 -0.42248 0.32033 -0.04195 -0.54917 25 7 H 1S -0.00512 0.00443 0.00354 0.00588 -0.00055 26 8 H 1S 0.00541 0.04401 -0.02581 0.00408 0.07637 27 9 H 1S 0.00894 0.01365 -0.00261 0.00373 0.00196 28 10 C 1S -0.00210 0.01734 0.02681 0.02393 -0.00139 29 1PX 0.00260 -0.00968 -0.01342 -0.01317 0.00185 30 1PY 0.01218 -0.02272 -0.03584 -0.02730 0.00169 31 1PZ 0.00506 0.00457 0.01611 0.00811 0.00149 32 11 C 1S -0.14265 -0.01894 -0.01094 0.00044 0.00846 33 1PX 0.39093 0.02338 0.02330 0.02683 -0.00482 34 1PY -0.18242 0.02537 0.00205 0.00753 -0.00318 35 1PZ 0.82425 -0.01474 0.02161 -0.01917 0.00700 36 12 H 1S -0.00938 0.55339 0.20269 -0.74190 -0.23340 37 13 H 1S -0.00354 -0.02254 0.01354 -0.00776 -0.01400 38 14 H 1S 0.00058 -0.02042 -0.01916 -0.01935 0.00372 39 15 O 1S 0.01920 0.07330 -0.20469 0.08884 -0.18062 40 1PX -0.02880 0.25751 -0.29274 0.20041 -0.40266 41 1PY -0.02123 -0.07459 0.15064 0.07029 0.11272 42 1PZ 0.01007 0.26833 -0.47728 0.19269 -0.26514 43 16 S 1S -0.00171 0.04194 -0.06775 0.01539 -0.06432 44 1PX -0.01136 0.02356 -0.01460 0.00130 -0.01179 45 1PY 0.02054 -0.02524 -0.05650 0.05016 -0.01886 46 1PZ 0.01851 -0.02067 0.03347 -0.00937 0.02637 47 1D 0 0.00338 -0.00121 -0.00538 0.00402 -0.00786 48 1D+1 0.00599 -0.00126 -0.00417 0.00348 -0.00266 49 1D-1 -0.00094 -0.01524 0.04433 -0.02363 0.03099 50 1D+2 -0.00384 0.00038 -0.00386 0.00399 -0.00596 51 1D-2 0.00415 -0.00454 -0.01359 0.00846 -0.00582 52 17 O 1S -0.00348 0.00096 0.00138 0.00104 0.00269 53 1PX -0.00586 -0.00616 0.00608 0.00781 0.00549 54 1PY -0.00522 -0.00999 0.05359 -0.03461 0.04187 55 1PZ -0.00385 -0.00182 -0.00309 -0.00282 -0.00179 56 18 H 1S 0.01699 -0.00706 -0.01064 -0.01044 -0.00020 57 19 H 1S 0.00498 0.05510 0.06086 0.05158 -0.01276 21 22 23 24 25 21 6 C 1S 1.12567 22 1PX 0.00465 1.05462 23 1PY -0.06764 0.00943 1.05707 24 1PZ 0.02245 0.01575 -0.03818 1.03196 25 7 H 1S -0.00136 -0.01436 -0.00303 -0.00459 0.83486 26 8 H 1S -0.01674 0.00318 -0.02112 -0.00603 0.00612 27 9 H 1S 0.03713 -0.01980 0.04221 0.00991 0.00643 28 10 C 1S 0.00212 0.00947 0.00142 0.00267 0.55446 29 1PX -0.00359 -0.01770 -0.00368 -0.00713 0.74916 30 1PY -0.00390 -0.00848 -0.00299 -0.00227 -0.02711 31 1PZ -0.00258 -0.00860 -0.00239 -0.00631 -0.30058 32 11 C 1S 0.01438 0.00188 -0.00130 -0.02533 0.00052 33 1PX -0.02769 -0.01054 0.00377 0.04496 -0.00152 34 1PY 0.00823 0.01068 0.00044 -0.01118 0.01046 35 1PZ -0.03544 -0.04754 0.00017 0.04374 0.00109 36 12 H 1S -0.01741 -0.01003 0.00144 0.02431 -0.00274 37 13 H 1S 0.58225 -0.07592 -0.65434 0.42795 0.00046 38 14 H 1S 0.00345 0.00285 0.00110 -0.00529 -0.00200 39 15 O 1S 0.01267 0.04688 -0.00332 -0.00378 -0.00067 40 1PX 0.02748 0.02907 -0.01253 -0.01907 -0.00410 41 1PY 0.00626 0.01435 -0.00162 -0.00779 -0.00184 42 1PZ -0.05745 -0.04304 0.00311 0.07244 -0.00089 43 16 S 1S -0.00637 -0.01100 -0.00020 0.00806 -0.00282 44 1PX -0.00101 0.04759 0.00443 0.01056 0.00292 45 1PY 0.01608 0.06068 -0.00177 -0.00311 -0.00007 46 1PZ -0.01661 0.11682 0.01628 0.07277 -0.00793 47 1D 0 0.00391 -0.01270 -0.00331 -0.00994 -0.00301 48 1D+1 -0.00825 0.02025 0.00139 0.01920 -0.00155 49 1D-1 0.00082 0.01744 0.00118 0.00212 -0.00063 50 1D+2 0.00550 0.02280 -0.00293 -0.00657 0.00369 51 1D-2 0.00479 0.01842 0.00123 -0.00157 0.00139 52 17 O 1S 0.00253 0.00658 0.00044 -0.00405 0.00213 53 1PX 0.01215 0.00820 -0.00086 -0.02326 0.00773 54 1PY -0.00655 -0.02975 -0.00007 0.00086 0.00204 55 1PZ 0.00283 -0.04731 -0.00380 -0.02078 0.00226 56 18 H 1S -0.00068 0.00490 0.00069 0.00236 0.00822 57 19 H 1S -0.00622 -0.00203 -0.00009 0.01272 0.03231 26 27 28 29 30 26 8 H 1S 0.84560 27 9 H 1S -0.01282 0.81850 28 10 C 1S -0.00356 -0.01013 1.12111 29 1PX 0.01104 -0.00177 0.03518 1.11305 30 1PY 0.00193 0.01319 0.05483 -0.05071 1.07409 31 1PZ 0.01513 -0.01094 -0.00895 -0.02691 0.01999 32 11 C 1S 0.00369 -0.00552 -0.01566 -0.01552 0.00612 33 1PX -0.00587 0.00675 -0.00598 -0.03297 0.00454 34 1PY 0.00186 -0.00400 -0.01399 0.00196 -0.00314 35 1PZ -0.00528 -0.00193 0.00459 -0.08515 0.02327 36 12 H 1S -0.01312 0.00801 -0.00725 0.00330 0.01012 37 13 H 1S -0.00792 -0.00843 0.00396 -0.00525 -0.00270 38 14 H 1S 0.00012 0.00868 0.00544 0.00648 0.00060 39 15 O 1S 0.00781 0.01095 0.00271 -0.00031 -0.00460 40 1PX 0.00542 -0.00975 0.00014 0.00616 -0.00279 41 1PY 0.00477 0.04196 -0.00226 0.00379 0.00004 42 1PZ -0.00205 0.01844 0.00303 -0.00998 -0.00256 43 16 S 1S 0.00528 0.00056 0.00601 0.00395 -0.01040 44 1PX 0.01997 -0.01919 0.00493 0.01077 -0.00616 45 1PY 0.01528 0.03758 0.00198 0.00259 -0.00589 46 1PZ 0.02841 -0.00495 0.01659 0.02592 -0.02908 47 1D 0 -0.00715 -0.00220 0.00245 -0.00214 -0.00284 48 1D+1 0.00337 -0.01373 0.00463 0.00928 -0.00851 49 1D-1 0.00540 0.01844 0.00021 0.00533 -0.00271 50 1D+2 0.00732 -0.02473 -0.00161 0.00281 0.00416 51 1D-2 0.00715 0.00206 0.00066 0.00196 -0.00155 52 17 O 1S 0.00321 -0.00087 -0.00102 -0.00014 0.00233 53 1PX 0.00268 0.00467 -0.00702 -0.01048 0.01448 54 1PY -0.00936 -0.02356 -0.00166 -0.00199 0.00423 55 1PZ -0.00932 0.00180 -0.00583 -0.01071 0.01030 56 18 H 1S -0.00191 0.01691 0.55668 -0.28884 0.72433 57 19 H 1S -0.00026 -0.00231 0.00115 0.00449 -0.00979 31 32 33 34 35 31 1PZ 1.07631 32 11 C 1S 0.00038 1.12098 33 1PX -0.04370 0.06286 1.04353 34 1PY 0.03818 -0.01774 0.03461 1.14181 35 1PZ -0.21214 -0.02059 0.00022 0.01225 1.01454 36 12 H 1S -0.00161 -0.00795 0.00643 -0.00859 0.00731 37 13 H 1S -0.00608 -0.00281 0.00736 -0.00116 0.00876 38 14 H 1S 0.00076 0.55635 0.18960 -0.76437 -0.18215 39 15 O 1S 0.00560 0.00614 -0.00214 -0.00357 0.02299 40 1PX 0.01903 0.01764 -0.00005 -0.01087 0.09062 41 1PY 0.00666 0.00378 -0.00093 -0.00235 0.02102 42 1PZ -0.01876 0.01672 -0.00516 -0.00901 0.05814 43 16 S 1S 0.02712 0.00242 0.00029 -0.00128 0.01412 44 1PX 0.02687 0.00538 -0.00760 0.00030 0.00828 45 1PY 0.01171 0.00463 -0.00042 -0.00629 0.01938 46 1PZ 0.10551 0.00007 -0.00474 0.00196 -0.00940 47 1D 0 0.00395 -0.00131 0.00301 -0.00063 0.00092 48 1D+1 0.03160 -0.00004 0.00032 0.00057 -0.00039 49 1D-1 0.01400 -0.00191 -0.00015 0.00162 -0.00798 50 1D+2 -0.00483 0.00306 -0.00366 -0.00018 0.00456 51 1D-2 0.00323 0.00077 -0.00018 -0.00023 0.00074 52 17 O 1S -0.00635 0.00115 -0.00168 0.00004 0.00105 53 1PX -0.05002 0.00245 -0.00400 0.00039 -0.00209 54 1PY -0.01047 -0.00291 -0.00172 0.00444 -0.01924 55 1PZ -0.03831 -0.00104 0.00220 0.00019 -0.00133 56 18 H 1S 0.21044 0.00610 0.00303 0.00353 -0.00222 57 19 H 1S -0.00168 0.55445 0.58761 0.55263 -0.05902 36 37 38 39 40 36 12 H 1S 0.85070 37 13 H 1S -0.00865 0.83068 38 14 H 1S 0.01854 -0.00256 0.84101 39 15 O 1S -0.01119 0.00889 0.00038 1.87965 40 1PX -0.00083 0.02127 0.00688 -0.07554 1.57565 41 1PY 0.00450 -0.00383 0.00416 -0.09886 0.22352 42 1PZ -0.01701 0.03413 0.00198 -0.18757 -0.21616 43 16 S 1S 0.01465 0.01058 -0.00035 0.00551 -0.12742 44 1PX 0.03266 0.00022 0.00143 0.08504 0.08522 45 1PY -0.09500 -0.00291 0.00166 -0.23662 0.31904 46 1PZ 0.01073 0.00623 -0.00037 -0.01430 -0.00884 47 1D 0 -0.01226 0.00313 -0.00026 -0.02496 0.01716 48 1D+1 -0.00461 0.00354 -0.00113 -0.01225 -0.04879 49 1D-1 0.01638 -0.00440 -0.00001 0.04150 -0.01684 50 1D+2 -0.00184 -0.00130 0.00082 -0.01035 0.16498 51 1D-2 -0.02628 -0.00152 -0.00067 -0.04549 0.03192 52 17 O 1S 0.00256 -0.00159 0.00043 0.01490 0.04301 53 1PX -0.01166 -0.00657 0.00099 0.00131 0.12872 54 1PY 0.04087 -0.00261 -0.00134 0.11267 -0.09560 55 1PZ -0.00351 -0.00050 -0.00091 -0.00488 -0.03774 56 18 H 1S 0.00905 -0.00004 0.00707 -0.00093 0.00164 57 19 H 1S 0.00115 0.00690 0.00412 -0.00054 -0.01569 41 42 43 44 45 41 1PY 1.55207 42 1PZ -0.03566 1.56535 43 16 S 1S 0.11278 0.03578 1.85310 44 1PX 0.33350 0.02470 0.08562 0.73958 45 1PY -0.55650 -0.22740 0.18230 0.03187 0.81742 46 1PZ -0.01753 0.22055 -0.26187 0.01120 -0.09837 47 1D 0 -0.13519 -0.06353 0.06092 0.06615 0.09012 48 1D+1 -0.07743 0.06414 -0.00403 0.09337 0.03942 49 1D-1 0.08398 -0.05620 -0.04317 0.02267 0.00100 50 1D+2 0.03432 -0.07252 -0.07250 -0.12937 -0.00103 51 1D-2 -0.24810 -0.08351 0.04083 -0.02365 0.01496 52 17 O 1S 0.04939 -0.02168 0.07841 -0.33431 -0.04584 53 1PX 0.00026 -0.10884 0.24663 -0.58831 -0.22826 54 1PY 0.20458 0.11277 -0.03843 -0.14259 0.51698 55 1PZ -0.04537 -0.04115 0.00280 0.36835 0.09905 56 18 H 1S 0.00094 -0.00244 0.00126 0.00215 -0.00070 57 19 H 1S -0.00931 -0.00455 0.00043 -0.00483 -0.00338 46 47 48 49 50 46 1PZ 1.03842 47 1D 0 -0.02270 0.04854 48 1D+1 0.00481 -0.00623 0.09435 49 1D-1 0.05924 -0.01836 0.01229 0.02515 50 1D+2 0.10652 -0.03719 -0.00078 0.01753 0.08314 51 1D-2 0.01171 0.03481 0.02982 -0.02596 0.00199 52 17 O 1S 0.11984 -0.02996 -0.03822 0.00081 0.05863 53 1PX 0.45527 -0.04681 -0.21690 -0.01816 0.16872 54 1PY 0.07028 -0.08539 -0.07025 0.10312 0.05232 55 1PZ 0.24415 0.19248 -0.24136 -0.06672 -0.21123 56 18 H 1S 0.00388 0.00088 0.00048 0.00050 -0.00016 57 19 H 1S -0.00238 0.00138 0.00125 0.00008 -0.00310 51 52 53 54 55 51 1D-2 0.11280 52 17 O 1S 0.00479 1.88288 53 1PX 0.02858 -0.25761 1.34891 54 1PY -0.35378 -0.02462 0.00687 1.68102 55 1PZ -0.03335 0.08468 0.09466 -0.00839 1.74677 56 18 H 1S -0.00092 -0.00019 -0.00252 0.00003 -0.00196 57 19 H 1S 0.00087 -0.00106 -0.00207 0.00255 0.00253 56 57 56 18 H 1S 0.83820 57 19 H 1S -0.00226 0.84058 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11027 2 1PX 0.00000 0.97526 3 1PY 0.00000 0.00000 0.95437 4 1PZ 0.00000 0.00000 0.00000 1.02213 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13461 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06557 7 1PY 0.00000 1.11635 8 1PZ 0.00000 0.00000 1.10629 9 3 C 1S 0.00000 0.00000 0.00000 1.08865 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92468 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94867 12 1PZ 0.00000 0.94771 13 4 C 1S 0.00000 0.00000 1.11193 14 1PX 0.00000 0.00000 0.00000 0.97879 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97447 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98224 17 5 C 1S 0.00000 1.09977 18 1PX 0.00000 0.00000 0.84779 19 1PY 0.00000 0.00000 0.00000 1.01791 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.87289 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12567 22 1PX 0.00000 1.05462 23 1PY 0.00000 0.00000 1.05707 24 1PZ 0.00000 0.00000 0.00000 1.03196 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83486 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84560 27 9 H 1S 0.00000 0.81850 28 10 C 1S 0.00000 0.00000 1.12111 29 1PX 0.00000 0.00000 0.00000 1.11305 30 1PY 0.00000 0.00000 0.00000 0.00000 1.07409 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.07631 32 11 C 1S 0.00000 1.12098 33 1PX 0.00000 0.00000 1.04353 34 1PY 0.00000 0.00000 0.00000 1.14181 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01454 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85070 37 13 H 1S 0.00000 0.83068 38 14 H 1S 0.00000 0.00000 0.84101 39 15 O 1S 0.00000 0.00000 0.00000 1.87965 40 1PX 0.00000 0.00000 0.00000 0.00000 1.57565 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.55207 42 1PZ 0.00000 1.56535 43 16 S 1S 0.00000 0.00000 1.85310 44 1PX 0.00000 0.00000 0.00000 0.73958 45 1PY 0.00000 0.00000 0.00000 0.00000 0.81742 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03842 47 1D 0 0.00000 0.04854 48 1D+1 0.00000 0.00000 0.09435 49 1D-1 0.00000 0.00000 0.00000 0.02515 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08314 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11280 52 17 O 1S 0.00000 1.88288 53 1PX 0.00000 0.00000 1.34891 54 1PY 0.00000 0.00000 0.00000 1.68102 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74677 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83820 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.11027 2 1PX 0.97526 3 1PY 0.95437 4 1PZ 1.02213 5 2 C 1S 1.13461 6 1PX 1.06557 7 1PY 1.11635 8 1PZ 1.10629 9 3 C 1S 1.08865 10 1PX 0.92468 11 1PY 0.94867 12 1PZ 0.94771 13 4 C 1S 1.11193 14 1PX 0.97879 15 1PY 0.97447 16 1PZ 0.98224 17 5 C 1S 1.09977 18 1PX 0.84779 19 1PY 1.01791 20 1PZ 0.87289 21 6 C 1S 1.12567 22 1PX 1.05462 23 1PY 1.05707 24 1PZ 1.03196 25 7 H 1S 0.83486 26 8 H 1S 0.84560 27 9 H 1S 0.81850 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07409 31 1PZ 1.07631 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01454 36 12 H 1S 0.85070 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.87965 40 1PX 1.57565 41 1PY 1.55207 42 1PZ 1.56535 43 16 S 1S 1.85310 44 1PX 0.73958 45 1PY 0.81742 46 1PZ 1.03842 47 1D 0 0.04854 48 1D+1 0.09435 49 1D-1 0.02515 50 1D+2 0.08314 51 1D-2 0.11280 52 17 O 1S 1.88288 53 1PX 1.34891 54 1PY 1.68102 55 1PZ 1.74677 56 18 H 1S 0.83820 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909712 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838365 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269322 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850705 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841007 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572716 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812493 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659574 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838195 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840576 Mulliken charges: 1 1 C -0.062028 2 C -0.422824 3 C 0.090288 4 C -0.047424 5 C 0.161635 6 C -0.269322 7 H 0.165135 8 H 0.154398 9 H 0.181500 10 C -0.384557 11 C -0.320852 12 H 0.149295 13 H 0.169317 14 H 0.158993 15 O -0.572716 16 S 1.187507 17 O -0.659574 18 H 0.161805 19 H 0.159424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241324 3 C 0.090288 4 C -0.047424 5 C 0.310930 6 C -0.100005 10 C -0.057617 11 C -0.002435 15 O -0.572716 16 S 1.187507 17 O -0.659574 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6553 Y= 1.1139 Z= 0.5411 Tot= 3.8593 N-N= 3.512269455602D+02 E-N=-6.304235510330D+02 KE=-3.450297943142D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174870 -0.998967 2 O -1.113988 -0.984415 3 O -1.041030 -0.953603 4 O -1.010463 -0.991919 5 O -0.992858 -0.953069 6 O -0.904346 -0.877153 7 O -0.867330 -0.847403 8 O -0.801769 -0.733994 9 O -0.784284 -0.744209 10 O -0.712850 -0.711311 11 O -0.646214 -0.615926 12 O -0.640483 -0.560281 13 O -0.612977 -0.600412 14 O -0.600742 -0.537657 15 O -0.560656 -0.515111 16 O -0.549662 -0.451268 17 O -0.531212 -0.498857 18 O -0.525230 -0.499933 19 O -0.509949 -0.482489 20 O -0.484395 -0.402269 21 O -0.477748 -0.417248 22 O -0.474138 -0.394000 23 O -0.455971 -0.424276 24 O -0.436567 -0.417058 25 O -0.410829 -0.334197 26 O -0.400253 -0.294476 27 O -0.386280 -0.372256 28 O -0.366336 -0.359586 29 O -0.324342 -0.278149 30 V -0.011763 -0.278017 31 V -0.002843 -0.160259 32 V 0.013839 -0.209482 33 V 0.030735 -0.194113 34 V 0.046164 -0.141401 35 V 0.055585 -0.241845 36 V 0.111781 -0.209974 37 V 0.114561 -0.160648 38 V 0.126674 -0.216730 39 V 0.130986 -0.218834 40 V 0.135336 -0.214674 41 V 0.146392 -0.230456 42 V 0.184453 -0.243440 43 V 0.188391 -0.243496 44 V 0.194564 -0.178992 45 V 0.198111 -0.200325 46 V 0.202629 -0.147749 47 V 0.204985 -0.166123 48 V 0.205815 -0.227439 49 V 0.208998 -0.166523 50 V 0.211258 -0.218891 51 V 0.213823 -0.220618 52 V 0.215895 -0.261270 53 V 0.217669 -0.247170 54 V 0.226263 -0.246526 55 V 0.226804 -0.129208 56 V 0.231204 -0.117546 57 V 0.265771 -0.035406 Total kinetic energy from orbitals=-3.450297943142D+01 1|1| IMPERIAL COLLEGE-CHWS-148|FOpt|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||# opt freq pm6 geom=connectivity integral=grid=ultrafine pop=ful l gfprint||Title Card Required||0,1|C,-0.4607197998,-0.3413950315,1.70 891973|C,-0.2866439727,0.8702887402,0.8526943801|C,1.1148360428,0.9540 600356,0.3058477383|C,1.6003857379,-0.3458971045,-0.2239068715|C,0.501 131747,-1.410180369,-0.2221981425|C,-0.0645268174,-1.5071609795,1.1721 255836|H,2.8174228498,2.170488525,-0.1002151483|H,-0.9210131426,-0.226 1887566,2.6833346309|H,-0.6290270096,1.8020223681,1.3372864939|C,1.815 6898003,2.091302676,0.2976539949|C,2.8380262706,-0.5976120174,-0.64990 41007|H,0.7976239002,-2.3770247426,-0.6749497547|H,-0.1450780492,-2.47 69804439,1.6403446213|H,3.1525937202,-1.5595214609,-1.0310218841|O,-0. 5286604668,-0.9263402853,-1.1155574925|S,-1.3186020043,0.5103963477,-0 .6781697615|O,-2.6758957121,0.2559110755,-0.2159868146|H,1.445990388,3 .0256305124,0.6929984397|H,3.6313661474,0.1375145407,-0.6513992124||Ve rsion=EM64W-G09RevD.01|State=1-A|HF=-0.0340881|RMSD=8.690e-009|RMSF=7. 389e-006|Dipole=1.428793,0.442145,0.2618093|PG=C01 [X(C8H8O2S1)]||@ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:28:18 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\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-PM6).chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.4607197998,-0.3413950315,1.70891973 C,0,-0.2866439727,0.8702887402,0.8526943801 C,0,1.1148360428,0.9540600356,0.3058477383 C,0,1.6003857379,-0.3458971045,-0.2239068715 C,0,0.501131747,-1.410180369,-0.2221981425 C,0,-0.0645268174,-1.5071609795,1.1721255836 H,0,2.8174228498,2.170488525,-0.1002151483 H,0,-0.9210131426,-0.2261887566,2.6833346309 H,0,-0.6290270096,1.8020223681,1.3372864939 C,0,1.8156898003,2.091302676,0.2976539949 C,0,2.8380262706,-0.5976120174,-0.6499041007 H,0,0.7976239002,-2.3770247426,-0.6749497547 H,0,-0.1450780492,-2.4769804439,1.6403446213 H,0,3.1525937202,-1.5595214609,-1.0310218841 O,0,-0.5286604668,-0.9263402853,-1.1155574925 S,0,-1.3186020043,0.5103963477,-0.6781697615 O,0,-2.6758957121,0.2559110755,-0.2159868146 H,0,1.445990388,3.0256305124,0.6929984397 H,0,3.6313661474,0.1375145407,-0.6513992124 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3432 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0838 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5067 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1046 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.881 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4854 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3359 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5301 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3329 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5078 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.108 calculate D2E/DX2 analytically ! ! R13 R(5,15) 1.4466 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0799 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0808 calculate D2E/DX2 analytically ! ! R16 R(10,18) 1.0798 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0814 calculate D2E/DX2 analytically ! ! R18 R(11,19) 1.0816 calculate D2E/DX2 analytically ! ! R19 R(15,16) 1.6969 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.4562 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1385 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.5931 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2286 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 111.1929 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.3658 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 104.3213 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.6175 calculate D2E/DX2 analytically ! ! A8 A(3,2,16) 103.0361 calculate D2E/DX2 analytically ! ! A9 A(9,2,16) 110.3883 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.6339 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.517 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 124.845 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.9325 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.6475 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.4185 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.3787 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.4729 calculate D2E/DX2 analytically ! ! A18 A(4,5,15) 106.1466 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.9687 calculate D2E/DX2 analytically ! ! A20 A(6,5,15) 108.9975 calculate D2E/DX2 analytically ! ! A21 A(12,5,15) 103.297 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 115.1125 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.7426 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.1219 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.4293 calculate D2E/DX2 analytically ! ! A26 A(3,10,18) 123.6936 calculate D2E/DX2 analytically ! ! A27 A(7,10,18) 112.8758 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.4159 calculate D2E/DX2 analytically ! ! A29 A(4,11,19) 123.585 calculate D2E/DX2 analytically ! ! A30 A(14,11,19) 112.9991 calculate D2E/DX2 analytically ! ! A31 A(5,15,16) 117.0902 calculate D2E/DX2 analytically ! ! A32 A(2,16,15) 96.6832 calculate D2E/DX2 analytically ! ! A33 A(2,16,17) 106.6477 calculate D2E/DX2 analytically ! ! A34 A(15,16,17) 111.5758 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.6765 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) 179.8599 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,16) 59.7296 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 131.4966 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 2.033 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,16) -118.0973 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) 0.0946 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) -178.1354 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 177.7587 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.4713 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 45.1904 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -135.5067 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 174.5208 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -6.1763 calculate D2E/DX2 analytically ! ! D15 D(16,2,3,4) -66.0384 calculate D2E/DX2 analytically ! ! D16 D(16,2,3,10) 113.2645 calculate D2E/DX2 analytically ! ! D17 D(1,2,16,15) -57.7475 calculate D2E/DX2 analytically ! ! D18 D(1,2,16,17) 57.1809 calculate D2E/DX2 analytically ! ! D19 D(3,2,16,15) 58.4893 calculate D2E/DX2 analytically ! ! D20 D(3,2,16,17) 173.4177 calculate D2E/DX2 analytically ! ! D21 D(9,2,16,15) -179.8584 calculate D2E/DX2 analytically ! ! D22 D(9,2,16,17) -64.93 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 6.2555 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) -173.292 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -173.0282 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 7.4243 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) -179.3291 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,18) 1.1227 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) -0.1131 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,18) -179.6613 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -54.2824 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 175.9301 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,15) 62.6732 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 125.282 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) -4.5055 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,15) -117.7624 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.8962 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,19) 0.0551 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.601 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,19) -179.4476 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 52.3271 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -129.3175 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -178.161 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 0.1945 calculate D2E/DX2 analytically ! ! D45 D(15,5,6,1) -62.7798 calculate D2E/DX2 analytically ! ! D46 D(15,5,6,13) 115.5756 calculate D2E/DX2 analytically ! ! D47 D(4,5,15,16) -63.5548 calculate D2E/DX2 analytically ! ! D48 D(6,5,15,16) 52.9855 calculate D2E/DX2 analytically ! ! D49 D(12,5,15,16) 175.6762 calculate D2E/DX2 analytically ! ! D50 D(5,15,16,2) 3.9203 calculate D2E/DX2 analytically ! ! D51 D(5,15,16,17) -106.9661 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 -0.460720 -0.341395 1.708920 2 6 0 -0.286644 0.870289 0.852694 3 6 0 1.114836 0.954060 0.305848 4 6 0 1.600386 -0.345897 -0.223907 5 6 0 0.501132 -1.410180 -0.222198 6 6 0 -0.064527 -1.507161 1.172126 7 1 0 2.817423 2.170489 -0.100215 8 1 0 -0.921013 -0.226189 2.683335 9 1 0 -0.629027 1.802022 1.337286 10 6 0 1.815690 2.091303 0.297654 11 6 0 2.838026 -0.597612 -0.649904 12 1 0 0.797624 -2.377025 -0.674950 13 1 0 -0.145078 -2.476980 1.640345 14 1 0 3.152594 -1.559521 -1.031022 15 8 0 -0.528660 -0.926340 -1.115557 16 16 0 -1.318602 0.510396 -0.678170 17 8 0 -2.675896 0.255911 -0.215987 18 1 0 1.445990 3.025631 0.692998 19 1 0 3.631366 0.137515 -0.651399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493855 0.000000 3 C 2.475720 1.506720 0.000000 4 C 2.825596 2.489791 1.485358 0.000000 5 C 2.407629 2.641311 2.499019 1.530053 0.000000 6 C 1.343178 2.409074 2.863380 2.463610 1.507817 7 H 4.508741 3.497683 2.131522 2.797977 4.266295 8 H 1.083802 2.226192 3.345163 3.850173 3.444772 9 H 2.181898 1.104619 2.196353 3.467155 3.745330 10 C 3.618250 2.493743 1.335883 2.501664 3.776068 11 C 4.063425 3.765116 2.508093 1.332887 2.510832 12 H 3.377877 3.748917 3.486935 2.230100 1.108007 13 H 2.159874 3.441605 3.891054 3.326198 2.241588 14 H 4.695439 4.613103 3.501110 2.129241 2.776103 15 O 2.885212 2.675904 2.873566 2.380083 1.446604 16 S 2.675763 1.880959 2.662095 3.075725 2.684764 17 O 2.994836 2.688506 3.889649 4.318428 3.587395 18 H 4.000563 2.770022 2.133296 3.497392 4.626744 19 H 4.748224 4.260289 2.813537 2.131037 3.518230 6 7 8 9 10 6 C 0.000000 7 H 4.842478 0.000000 8 H 2.158289 5.241003 0.000000 9 H 3.361046 3.752359 2.451681 0.000000 10 C 4.153174 1.080759 4.307178 2.672295 0.000000 11 C 3.545686 2.822227 5.037739 4.661291 3.028746 12 H 2.216225 5.008970 4.342566 4.852717 4.684908 13 H 1.079939 5.779700 2.599224 4.316934 5.149431 14 H 3.899547 3.858979 5.671728 5.586548 4.108675 15 O 2.405466 4.670925 3.882748 3.670215 4.074226 16 S 3.011119 4.494067 3.464152 2.491159 3.643526 17 O 3.443040 5.818553 3.423171 2.998798 4.879224 18 H 4.801815 1.800356 4.487591 2.493596 1.079789 19 H 4.437322 2.258161 5.654811 4.987625 2.831019 11 12 13 14 15 11 C 0.000000 12 H 2.707430 0.000000 13 H 4.204304 2.501853 0.000000 14 H 1.081422 2.518131 4.341955 0.000000 15 O 3.414597 2.014361 3.185375 3.736268 0.000000 16 S 4.301865 3.579891 3.959430 4.939702 1.696917 17 O 5.596438 4.382732 4.161694 6.158845 2.611047 18 H 4.107193 5.610735 5.805832 5.187327 4.773698 19 H 1.081574 3.788609 5.133148 1.803682 4.318918 16 17 18 19 16 S 0.000000 17 O 1.456236 0.000000 18 H 3.981140 5.048519 0.000000 19 H 4.964065 6.323382 3.863222 0.000000 Stoichiometry C8H8O2S Framework group C1[X(C8H8O2S)] Deg. of freedom 51 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.541101 -0.128002 1.716456 2 6 0 -0.334533 0.959779 0.713628 3 6 0 1.070605 0.939916 0.170123 4 6 0 1.526525 -0.428185 -0.185860 5 6 0 0.401829 -1.457344 -0.055664 6 6 0 -0.171236 -1.361849 1.335735 7 1 0 2.803652 2.054012 -0.376433 8 1 0 -1.002121 0.121690 2.665003 9 1 0 -0.656074 1.953638 1.072848 10 6 0 1.798811 2.049960 0.021457 11 6 0 2.759298 -0.761372 -0.567758 12 1 0 0.676524 -2.480864 -0.379131 13 1 0 -0.276997 -2.261649 1.923479 14 1 0 3.051913 -1.771261 -0.820687 15 8 0 -0.612591 -1.067647 -1.010521 16 16 0 -1.369153 0.431420 -0.765697 17 8 0 -2.733934 0.270150 -0.284045 18 1 0 1.450359 3.035619 0.291645 19 1 0 3.570202 -0.051348 -0.657768 --------------------------------------------------------------------- Rotational constants (GHZ): 1.6652204 0.9800634 0.8638470 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.022532483852 -0.241888950303 3.243632347346 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -0.632175409652 1.813719335297 1.348562238965 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 2.023150661903 1.776183787234 0.321486664382 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 2.884714064829 -0.809152026246 -0.351225215380 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.759346992194 -2.753981609008 -0.105189024209 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 -0.323589184777 -2.573521888922 2.524173579358 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 5.298135116904 3.881521017199 -0.711355160247 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 -1.893734197758 0.229960547434 5.036126218036 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.239799886058 3.691840964414 2.027388459356 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 C10 Shell 10 SP 6 bf 28 - 31 3.399260087976 3.873863860392 0.040548616448 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 C11 Shell 11 SP 6 bf 32 - 35 5.214316935551 -1.438784853035 -1.072906853153 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.278444398777 -4.688152754128 -0.716452928208 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 37 - 37 -0.523448991352 -4.273896935677 3.634847765498 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.767279603542 -3.347198933732 -1.550874123175 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 O15 Shell 15 SP 6 bf 39 - 42 -1.157628714847 -2.017560467895 -1.909607899067 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom S16 Shell 16 SPD 6 bf 43 - 51 -2.587324711768 0.815265659477 -1.446956772870 0.1312982083D+02 -0.9737395526D-02 -0.8104943356D-02 0.6633434386D-02 0.3780719926D+01 -0.7265876782D-01 -0.1715478915D-01 0.5958177963D-01 0.1487051804D+01 -0.1716155198D+00 0.7369785762D-01 0.2401949582D+00 0.6796332161D+00 0.1289776243D+00 0.3965149986D+00 0.4648114679D+00 0.3382303503D+00 0.7288614510D+00 0.4978084880D+00 0.3434092326D+00 0.1737022754D+00 0.3013317422D+00 0.1174825823D+00 0.5389056980D-01 Atom O17 Shell 17 SP 6 bf 52 - 55 -5.166385790594 0.510509765957 -0.536766332701 0.8026430740D+02 -0.9737395526D-02 -0.8104943356D-02 0.2311203406D+02 -0.7265876782D-01 -0.1715478915D-01 0.9090541650D+01 -0.1716155198D+00 0.7369785762D-01 0.4154686502D+01 0.1289776243D+00 0.3965149986D+00 0.2067646250D+01 0.7288614510D+00 0.4978084880D+00 0.1061864667D+01 0.3013317422D+00 0.1174825823D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.740781745401 5.736489144382 0.551129457036 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 57 - 57 6.746703657313 -0.097033918465 -1.243001590775 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 351.2269455602 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= 57 RedAO= F EigKep= 0.00D+00 NBF= 57 NBsUse= 57 1.00D-04 EigRej= 0.00D+00 NBFU= 57 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\hz4315\3rd Year\3rd Year Comp Labs\Haaris\Exercise 3\Alternative\Endo\Product\MIN(PROD-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=1902523. 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) = -0.340880984337E-01 A.U. after 2 cycles NFock= 1 Conv=0.18D-08 -V/T= 0.9990 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 57 NOA= 29 NOB= 29 NVA= 28 NVB= 28 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 20 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=1111111111111111111 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=1881788. There are 60 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 60. LinEq1: Iter= 0 NonCon= 60 RMS=2.43D-01 Max=2.59D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.02D-02 Max=7.04D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.50D-02 Max=1.20D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.13D-03 Max=3.16D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.01D-03 Max=6.98D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.05D-04 Max=2.25D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=8.28D-05 Max=6.15D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.66D-05 Max=2.17D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=7.28D-06 Max=4.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 28 RMS=1.15D-06 Max=8.30D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.92D-07 Max=1.67D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=5.09D-08 Max=2.95D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.34D-09 Max=4.86D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 94.30 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) (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) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.17487 -1.11399 -1.04103 -1.01046 -0.99286 Alpha occ. eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71285 Alpha occ. eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 Alpha occ. eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 Alpha occ. eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 Alpha occ. eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 Alpha virt. eigenvalues -- -0.01176 -0.00284 0.01384 0.03073 0.04616 Alpha virt. eigenvalues -- 0.05559 0.11178 0.11456 0.12667 0.13099 Alpha virt. eigenvalues -- 0.13534 0.14639 0.18445 0.18839 0.19456 Alpha virt. eigenvalues -- 0.19811 0.20263 0.20498 0.20581 0.20900 Alpha virt. eigenvalues -- 0.21126 0.21382 0.21590 0.21767 0.22626 Alpha virt. eigenvalues -- 0.22680 0.23120 0.26577 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17487 -1.11399 -1.04103 -1.01046 -0.99286 1 1 C 1S 0.21968 -0.17923 -0.07507 0.44147 -0.09918 2 1PX 0.02098 -0.05278 -0.02046 0.02672 -0.01939 3 1PY -0.00463 0.03893 -0.05323 -0.04916 0.12495 4 1PZ -0.10010 0.05912 0.01429 -0.05546 -0.00804 5 2 C 1S 0.28222 -0.14395 -0.20812 0.25195 0.20643 6 1PX -0.01908 -0.09726 -0.08571 -0.03625 0.06454 7 1PY -0.08805 0.05446 -0.02947 -0.08461 0.06844 8 1PZ -0.04889 -0.01652 0.00570 0.09617 -0.06262 9 3 C 1S 0.18032 -0.25091 -0.39756 -0.11027 0.27671 10 1PX -0.06383 0.00894 -0.05184 -0.14816 -0.02927 11 1PY -0.04675 0.06066 -0.05812 0.01207 0.18086 12 1PZ 0.00784 0.00087 0.00245 0.08058 0.01139 13 4 C 1S 0.15913 -0.29673 -0.21375 -0.32524 -0.26881 14 1PX -0.07400 0.06132 -0.08510 -0.13130 -0.07638 15 1PY 0.00922 0.00195 -0.11429 0.01264 0.17316 16 1PZ 0.01949 -0.01737 -0.01843 0.06986 0.02002 17 5 C 1S 0.22262 -0.32574 0.17605 -0.07230 -0.27413 18 1PX -0.05908 0.01482 -0.15983 -0.05482 -0.11654 19 1PY 0.08886 -0.08003 0.00116 -0.02291 0.02594 20 1PZ 0.00390 0.00119 -0.10522 0.16042 -0.10200 21 6 C 1S 0.19175 -0.22669 0.03510 0.32561 -0.27035 22 1PX -0.00323 -0.02632 -0.00757 -0.05054 -0.03511 23 1PY 0.08143 -0.06166 -0.03506 0.13571 -0.00525 24 1PZ -0.05924 0.06793 -0.05442 0.06011 0.03379 25 7 H 1S 0.01403 -0.03964 -0.12365 -0.08244 0.10198 26 8 H 1S 0.05919 -0.04575 -0.03107 0.16771 -0.03099 27 9 H 1S 0.08819 -0.03359 -0.09777 0.09585 0.10456 28 10 C 1S 0.05277 -0.11032 -0.32603 -0.15174 0.31605 29 1PX -0.02876 0.03201 0.06466 -0.01054 -0.08161 30 1PY -0.03307 0.05993 0.10817 0.05680 -0.05429 31 1PZ 0.00518 -0.00542 -0.01445 0.01593 0.01915 32 11 C 1S 0.04090 -0.13487 -0.18231 -0.35921 -0.30146 33 1PX -0.03463 0.07585 0.05068 0.09909 0.09131 34 1PY 0.00745 -0.01700 -0.05136 -0.03615 0.02268 35 1PZ 0.00993 -0.02299 -0.02730 -0.02398 -0.02799 36 12 H 1S 0.05722 -0.10947 0.06963 -0.05330 -0.13529 37 13 H 1S 0.04644 -0.06483 0.01620 0.11329 -0.11173 38 14 H 1S 0.01299 -0.04652 -0.05222 -0.13491 -0.13524 39 15 O 1S 0.30174 -0.20421 0.59897 -0.29482 0.33250 40 1PX 0.00398 -0.12759 0.06044 -0.04015 -0.06343 41 1PY 0.10045 0.02790 0.02206 -0.01397 0.10102 42 1PZ 0.11697 -0.09067 0.11234 -0.01402 -0.01494 43 16 S 1S 0.52276 0.27342 0.01956 -0.04696 0.11106 44 1PX -0.08349 -0.28344 0.07703 0.04392 0.16376 45 1PY -0.10784 -0.00363 -0.14172 0.07034 -0.05685 46 1PZ 0.16690 0.05740 -0.05585 0.06091 -0.00885 47 1D 0 -0.02316 -0.02161 -0.00836 0.01753 -0.00101 48 1D+1 -0.01773 -0.03896 -0.00028 0.01642 0.01566 49 1D-1 0.00382 0.00044 -0.00072 0.00051 0.01260 50 1D+2 0.03957 0.04547 -0.02102 -0.00596 -0.02505 51 1D-2 -0.00322 0.01225 -0.02175 0.00747 -0.01317 52 17 O 1S 0.39423 0.49867 -0.10822 -0.10954 -0.21244 53 1PX 0.22876 0.20490 -0.02712 -0.02809 -0.02793 54 1PY 0.01130 0.02740 -0.02796 0.00668 -0.01512 55 1PZ -0.05402 -0.07617 0.00412 0.02952 0.01723 56 18 H 1S 0.01853 -0.03358 -0.11812 -0.04126 0.13782 57 19 H 1S 0.01162 -0.04424 -0.08571 -0.14374 -0.09395 6 7 8 9 10 O O O O O Eigenvalues -- -0.90435 -0.86733 -0.80177 -0.78428 -0.71285 1 1 C 1S -0.10880 0.31948 -0.17899 0.16362 -0.22790 2 1PX 0.03159 -0.02414 0.05199 0.03119 0.09244 3 1PY -0.16084 -0.17528 -0.23445 -0.00462 -0.12045 4 1PZ 0.02975 0.09913 -0.03046 0.06474 -0.08707 5 2 C 1S -0.27636 -0.22377 -0.27464 -0.11327 0.12884 6 1PX 0.08633 -0.05704 0.04164 0.16732 0.20625 7 1PY 0.04266 -0.05871 -0.09523 -0.10491 0.14109 8 1PZ -0.00695 0.11274 -0.21484 0.10643 -0.12242 9 3 C 1S 0.11746 -0.10161 0.10413 0.23468 0.22380 10 1PX 0.14662 0.18743 0.07822 0.05664 -0.16081 11 1PY 0.16509 0.12680 -0.14462 -0.24238 0.06171 12 1PZ -0.02594 -0.02688 -0.09046 -0.01002 0.07161 13 4 C 1S -0.12497 -0.10445 0.13874 0.22594 -0.20156 14 1PX -0.15775 0.24769 -0.08047 -0.08796 0.09505 15 1PY 0.01065 0.03843 0.12875 0.22683 0.13853 16 1PZ 0.05330 -0.05063 0.06764 0.05690 0.02945 17 5 C 1S 0.29286 -0.28837 -0.08204 -0.18978 -0.09897 18 1PX -0.07885 -0.10308 0.06630 0.00957 -0.18831 19 1PY -0.08124 -0.01629 0.10070 0.16923 -0.10955 20 1PZ 0.05288 0.04195 0.22031 -0.08912 0.13360 21 6 C 1S 0.24727 0.24710 0.21676 -0.10062 0.25164 22 1PX 0.04015 -0.11783 0.02917 -0.04025 0.01297 23 1PY -0.09004 0.10004 -0.04759 0.15604 -0.19327 24 1PZ -0.07417 0.19263 0.01256 0.11015 0.00818 25 7 H 1S 0.16301 0.15462 -0.01644 -0.12141 -0.21812 26 8 H 1S -0.06131 0.17646 -0.14308 0.09849 -0.19450 27 9 H 1S -0.11350 -0.09679 -0.22217 -0.11534 0.07219 28 10 C 1S 0.37967 0.24384 -0.05585 -0.21311 -0.22150 29 1PX -0.01246 0.06669 0.01652 -0.02787 -0.19157 30 1PY -0.01921 0.01919 -0.07795 -0.16696 -0.16845 31 1PZ 0.00499 -0.01474 -0.02987 0.00415 0.05567 32 11 C 1S -0.31407 0.27788 -0.15255 -0.18025 0.19337 33 1PX 0.02442 0.06895 -0.06565 -0.11172 0.22108 34 1PY -0.00472 0.03312 0.06332 0.10641 -0.00402 35 1PZ -0.00507 -0.01057 0.03676 0.04610 -0.04604 36 12 H 1S 0.14707 -0.13476 -0.11552 -0.16331 -0.03241 37 13 H 1S 0.12947 0.13171 0.12287 -0.08540 0.21844 38 14 H 1S -0.13683 0.12207 -0.12065 -0.16561 0.14044 39 15 O 1S -0.02170 0.25513 -0.15810 0.17979 0.10764 40 1PX 0.11520 -0.15459 -0.21130 0.02749 -0.07186 41 1PY -0.16599 0.06509 0.29357 -0.04034 -0.08591 42 1PZ 0.07864 -0.06870 -0.03657 -0.06883 -0.00431 43 16 S 1S -0.20611 -0.03162 0.33919 -0.31861 -0.13039 44 1PX -0.16884 -0.03473 0.10901 -0.10081 -0.00108 45 1PY 0.01827 -0.13259 -0.11647 -0.06659 0.01444 46 1PZ -0.03870 -0.08175 -0.07741 -0.07578 -0.00504 47 1D 0 -0.01038 -0.01008 -0.01471 -0.01360 -0.00692 48 1D+1 -0.02121 -0.01483 0.00218 -0.01821 0.00638 49 1D-1 -0.01634 0.00045 0.00566 -0.00819 0.00364 50 1D+2 0.02558 -0.01897 -0.02349 0.01422 0.00061 51 1D-2 0.01062 -0.01613 -0.02073 -0.00410 0.00953 52 17 O 1S 0.27954 0.00283 -0.28152 0.32031 0.14415 53 1PX -0.01299 -0.00864 0.08992 -0.11361 -0.08424 54 1PY 0.00530 -0.03294 -0.03127 -0.02777 -0.00531 55 1PZ -0.02133 -0.01561 -0.04911 0.00225 0.01447 56 18 H 1S 0.16831 0.10824 -0.07558 -0.18206 -0.15611 57 19 H 1S -0.13023 0.17298 -0.07905 -0.10099 0.18432 11 12 13 14 15 O O O O O Eigenvalues -- -0.64621 -0.64048 -0.61298 -0.60074 -0.56066 1 1 C 1S -0.00896 -0.06717 -0.14921 -0.06431 -0.01162 2 1PX 0.06420 0.16367 -0.00824 0.01537 -0.09717 3 1PY -0.02429 0.03274 0.06302 -0.32747 0.13327 4 1PZ -0.28160 -0.16058 -0.17323 0.02128 0.27053 5 2 C 1S -0.04948 0.08060 0.19594 0.00055 0.02599 6 1PX -0.01611 0.17579 -0.24392 0.01958 0.00413 7 1PY -0.29222 -0.02281 0.11270 0.09278 0.05152 8 1PZ -0.05007 0.10071 0.06265 -0.31685 -0.05822 9 3 C 1S -0.03321 -0.10633 -0.17832 -0.05535 0.01194 10 1PX 0.01984 -0.18509 0.07100 -0.20637 -0.07842 11 1PY -0.11678 0.02032 -0.18750 0.01642 -0.23573 12 1PZ -0.02940 0.15170 -0.04173 -0.07819 -0.08289 13 4 C 1S -0.14631 0.03709 0.15422 0.07462 -0.02422 14 1PX -0.08616 -0.07306 0.19192 -0.06733 -0.32715 15 1PY 0.15617 -0.23879 0.13174 -0.10543 0.12316 16 1PZ 0.03767 0.07761 -0.00146 -0.14011 0.04692 17 5 C 1S 0.00126 -0.01552 -0.11522 -0.14885 0.06309 18 1PX -0.25022 0.19355 -0.13718 0.00339 0.13985 19 1PY 0.17596 0.15811 0.02725 0.27370 0.03258 20 1PZ 0.03723 0.22192 0.12661 -0.24222 -0.03647 21 6 C 1S -0.08085 0.02112 0.14420 0.08265 -0.01875 22 1PX -0.01908 0.14121 0.00190 -0.15213 0.05469 23 1PY 0.25496 0.08247 -0.20264 0.09683 -0.26866 24 1PZ -0.24338 -0.09910 -0.04190 0.27687 0.13504 25 7 H 1S 0.13947 0.02456 0.19692 -0.03138 0.21422 26 8 H 1S -0.18437 -0.16361 -0.16267 -0.07919 0.21225 27 9 H 1S -0.19901 0.01707 0.22274 -0.00929 0.03240 28 10 C 1S 0.04490 0.08485 0.02512 0.02954 0.00248 29 1PX 0.16131 -0.00313 0.26619 -0.08158 0.26333 30 1PY 0.03403 0.27757 0.13820 0.23092 0.07132 31 1PZ -0.06169 0.06996 -0.08256 -0.01781 -0.14003 32 11 C 1S 0.10068 0.01953 -0.06205 0.01611 -0.00052 33 1PX 0.30210 -0.03496 -0.20738 -0.11165 0.36053 34 1PY 0.06337 -0.17993 0.28940 -0.10652 0.01688 35 1PZ -0.07501 0.02285 0.11621 -0.05772 -0.12410 36 12 H 1S -0.15525 -0.11026 -0.12861 -0.19695 0.04781 37 13 H 1S -0.25726 -0.07555 0.16991 0.09527 0.19152 38 14 H 1S 0.07558 0.10240 -0.26622 0.05683 0.08300 39 15 O 1S -0.14386 0.06237 0.09022 -0.00949 -0.03555 40 1PX 0.12920 -0.23494 -0.06259 0.33727 0.08870 41 1PY -0.02824 0.27164 -0.08178 -0.01511 0.22006 42 1PZ 0.26965 -0.14026 0.02534 0.01769 -0.09485 43 16 S 1S -0.06046 -0.17647 -0.11814 0.01148 0.01946 44 1PX 0.04078 0.05585 0.04500 0.10709 0.14838 45 1PY 0.01374 -0.23152 0.05820 0.23103 -0.01210 46 1PZ 0.13343 -0.12970 0.13751 0.10417 -0.06192 47 1D 0 0.01130 -0.02149 0.02216 0.01224 -0.00332 48 1D+1 0.01378 -0.00060 0.01153 0.01212 0.00840 49 1D-1 -0.02066 0.01053 0.01218 0.00751 0.01560 50 1D+2 0.00899 -0.03300 -0.02009 0.02769 -0.01296 51 1D-2 -0.00075 -0.02297 0.00266 -0.00115 -0.01944 52 17 O 1S 0.03689 0.23004 0.08757 0.08806 0.15131 53 1PX -0.01597 -0.20705 -0.08576 -0.06668 -0.18645 54 1PY -0.00519 -0.13547 0.02598 0.13332 -0.02429 55 1PZ 0.07671 0.00782 0.12810 0.09262 0.04945 56 18 H 1S -0.00309 0.21476 0.03492 0.16854 -0.03129 57 19 H 1S 0.23001 -0.08159 -0.01233 -0.09282 0.21521 16 17 18 19 20 O O O O O Eigenvalues -- -0.54966 -0.53121 -0.52523 -0.50995 -0.48440 1 1 C 1S 0.00372 -0.02071 -0.05594 0.03257 0.01585 2 1PX -0.19482 -0.07465 0.08554 0.09172 -0.08921 3 1PY 0.02252 0.06070 -0.05585 -0.23789 0.07849 4 1PZ 0.07328 0.26046 -0.03374 -0.01396 0.06838 5 2 C 1S -0.04104 -0.09107 0.00864 -0.00472 -0.10060 6 1PX -0.23258 0.07809 -0.15585 -0.06461 -0.21631 7 1PY 0.07115 0.25066 0.30677 0.21288 -0.09229 8 1PZ -0.05092 0.11568 0.20063 -0.07012 -0.07489 9 3 C 1S -0.00616 -0.03108 -0.02991 -0.07498 0.01059 10 1PX 0.16481 -0.03391 0.21751 0.00905 0.14995 11 1PY 0.24033 -0.01970 0.06204 0.15928 -0.05084 12 1PZ -0.15035 0.07491 -0.00571 -0.05581 -0.04936 13 4 C 1S -0.02435 0.07102 0.01650 -0.04712 0.04951 14 1PX 0.04762 -0.02494 -0.18451 0.02959 -0.08267 15 1PY -0.09345 0.04157 -0.09303 -0.07163 0.05449 16 1PZ -0.10569 0.04062 0.07940 -0.04410 0.19943 17 5 C 1S 0.04485 0.05501 -0.00851 0.11902 0.00551 18 1PX -0.07219 -0.19132 0.02775 0.14919 0.07510 19 1PY 0.10135 0.27210 0.32557 -0.08025 0.03173 20 1PZ 0.06562 0.09084 0.09228 -0.00028 0.24273 21 6 C 1S -0.01421 -0.00060 0.08148 0.00273 0.00250 22 1PX -0.06799 0.04624 0.08784 0.03920 0.12835 23 1PY -0.05115 -0.07538 0.09144 0.33314 -0.02269 24 1PZ -0.11622 -0.12075 -0.03698 -0.04128 -0.16401 25 7 H 1S -0.10251 -0.19862 0.11120 -0.03156 -0.20117 26 8 H 1S 0.11312 0.19126 -0.08815 -0.06135 0.10245 27 9 H 1S 0.05570 0.13299 0.27556 0.13298 -0.07733 28 10 C 1S 0.00183 -0.02922 0.00655 -0.02505 0.01517 29 1PX -0.15916 -0.22978 0.15470 -0.06295 -0.24594 30 1PY -0.27186 0.24350 -0.29409 -0.08457 0.10724 31 1PZ -0.03785 0.16292 -0.05741 -0.03281 0.12298 32 11 C 1S -0.00014 0.03812 -0.01388 -0.00882 -0.00255 33 1PX -0.11643 0.07857 0.09200 0.10867 0.14009 34 1PY -0.09851 0.24017 -0.25012 0.43810 -0.05463 35 1PZ -0.02884 0.03809 -0.04070 0.03177 0.07377 36 12 H 1S -0.07092 -0.21976 -0.24104 0.13895 -0.06070 37 13 H 1S -0.01796 -0.00758 -0.03194 -0.22366 -0.06282 38 14 H 1S 0.04272 -0.13665 0.18040 -0.28845 0.05386 39 15 O 1S -0.14145 -0.10391 0.07262 0.01409 0.17952 40 1PX -0.02399 0.06361 0.10252 0.06197 -0.12403 41 1PY 0.28738 0.08378 0.01628 0.15721 -0.11542 42 1PZ 0.27881 0.33609 -0.06566 -0.22199 -0.26200 43 16 S 1S -0.06228 -0.00934 -0.01781 0.09107 0.01121 44 1PX 0.25402 -0.12907 -0.16116 0.10835 0.05424 45 1PY -0.15036 -0.07952 0.11312 0.08580 0.26353 46 1PZ 0.15316 -0.09503 -0.09832 -0.16700 0.15219 47 1D 0 0.01590 -0.04267 -0.01984 -0.00323 0.04307 48 1D+1 0.01128 -0.01466 -0.02278 0.01957 -0.03168 49 1D-1 0.00051 -0.02159 0.01190 0.02811 0.03544 50 1D+2 -0.06881 0.01430 0.02651 -0.01623 -0.02203 51 1D-2 -0.02308 -0.01089 -0.02613 -0.02583 -0.05597 52 17 O 1S 0.21692 -0.09527 -0.10070 0.11045 0.02546 53 1PX -0.24854 0.11812 0.11054 -0.22974 -0.01773 54 1PY -0.16228 -0.03436 0.17946 0.08181 0.41737 55 1PZ 0.30441 -0.17678 -0.17118 -0.06584 0.31741 56 18 H 1S -0.14490 0.22881 -0.22864 -0.05993 0.16662 57 19 H 1S -0.10696 0.16077 -0.06097 0.26496 0.03526 21 22 23 24 25 O O O O O Eigenvalues -- -0.47775 -0.47414 -0.45597 -0.43657 -0.41083 1 1 C 1S 0.01913 -0.03709 -0.02084 -0.02036 0.01191 2 1PX 0.06861 0.04146 0.11496 0.03221 0.22468 3 1PY 0.30015 -0.05476 0.02149 -0.13303 -0.00402 4 1PZ -0.22714 -0.16488 0.20446 -0.05550 0.01600 5 2 C 1S 0.01632 -0.00877 -0.01049 -0.03218 -0.06062 6 1PX -0.03764 -0.14780 0.26832 -0.09998 0.16473 7 1PY -0.35206 0.02238 -0.02853 0.10909 0.11456 8 1PZ 0.23780 0.14450 -0.10569 0.08743 0.24512 9 3 C 1S -0.04261 -0.02144 -0.01761 0.02206 0.02312 10 1PX 0.11669 0.14582 -0.10815 0.27453 -0.02951 11 1PY 0.16022 0.02360 0.16151 -0.20873 -0.07970 12 1PZ 0.06022 0.00868 0.34847 0.31800 -0.06114 13 4 C 1S -0.04511 0.04684 -0.06422 0.00829 -0.02632 14 1PX 0.04191 -0.20536 0.15155 0.08775 -0.00884 15 1PY -0.08660 -0.03537 -0.28920 0.16696 0.17840 16 1PZ -0.09845 0.01703 0.20592 0.33120 -0.29760 17 5 C 1S -0.02219 0.00357 0.01188 -0.01510 0.00736 18 1PX 0.00298 0.23750 0.04170 -0.04418 -0.03789 19 1PY 0.10948 0.06223 0.10906 -0.17015 -0.16406 20 1PZ -0.09310 -0.16004 0.01705 -0.18947 -0.04468 21 6 C 1S 0.03806 0.00908 -0.02923 -0.03595 0.00456 22 1PX 0.03945 -0.05373 0.15849 -0.12577 0.09827 23 1PY -0.26634 0.00100 -0.02540 0.08182 0.07792 24 1PZ 0.07948 0.21024 0.08240 0.15654 0.06868 25 7 H 1S -0.11131 -0.12268 0.16003 -0.06287 0.00812 26 8 H 1S -0.11648 -0.16384 0.09862 -0.09526 -0.06684 27 9 H 1S -0.16502 0.07861 -0.12108 0.11241 0.08042 28 10 C 1S 0.03324 0.00823 0.00311 -0.01221 -0.02547 29 1PX -0.14423 -0.14478 0.24724 0.08294 0.01093 30 1PY -0.09339 -0.00603 -0.17672 0.05163 0.06951 31 1PZ 0.10647 0.10702 0.10798 0.36782 -0.05480 32 11 C 1S 0.01129 -0.02658 0.01381 -0.01789 -0.00017 33 1PX -0.02585 0.19609 -0.01014 0.08249 -0.10676 34 1PY 0.12364 0.13167 0.12148 -0.16737 0.00632 35 1PZ -0.02285 -0.05117 0.25330 0.22772 -0.29198 36 12 H 1S -0.07341 0.03861 -0.08114 0.16968 0.14688 37 13 H 1S 0.22848 0.09896 0.02103 0.00193 -0.02867 38 14 H 1S -0.08805 -0.05820 -0.13915 0.10176 0.03562 39 15 O 1S -0.03701 0.00331 0.02054 -0.08658 -0.03930 40 1PX 0.35958 0.05983 0.07351 0.09690 -0.08297 41 1PY 0.24671 0.01304 0.05784 0.15646 0.29619 42 1PZ -0.09276 -0.14365 0.09557 0.18005 0.18419 43 16 S 1S 0.07152 -0.14496 -0.01672 0.12890 -0.06819 44 1PX 0.03065 -0.06787 0.02949 0.10811 -0.04394 45 1PY 0.08844 -0.22434 0.02877 0.00575 -0.06966 46 1PZ -0.14873 0.24428 0.17267 -0.07135 0.00846 47 1D 0 -0.00923 0.03322 0.00582 0.00148 -0.03431 48 1D+1 0.00837 -0.08120 -0.06265 0.01834 -0.12058 49 1D-1 0.00663 -0.01840 -0.00653 -0.00040 0.01106 50 1D+2 0.03715 0.00366 0.00049 -0.04168 -0.02166 51 1D-2 -0.06643 0.06083 -0.03350 -0.04162 -0.15678 52 17 O 1S 0.03208 -0.09370 -0.02052 0.05993 -0.02149 53 1PX -0.11530 0.36670 0.17117 -0.19801 0.16237 54 1PY 0.20033 -0.34746 0.13094 0.03677 0.46001 55 1PZ -0.16633 0.31750 0.32133 0.01577 0.31246 56 18 H 1S 0.00231 0.05961 -0.17625 0.09244 0.02755 57 19 H 1S 0.05079 0.16610 0.06187 -0.07223 -0.04779 26 27 28 29 30 O O O O V Eigenvalues -- -0.40025 -0.38628 -0.36634 -0.32434 -0.01176 1 1 C 1S 0.00331 0.01312 0.01706 0.02280 0.03011 2 1PX 0.06031 0.53380 0.00409 -0.03833 0.06768 3 1PY 0.02071 0.11873 0.00770 0.04645 0.05244 4 1PZ 0.10729 0.18266 -0.05855 -0.10301 -0.00753 5 2 C 1S -0.03653 -0.00635 0.01489 -0.10612 0.04917 6 1PX 0.05262 -0.13382 -0.00442 0.21810 -0.07274 7 1PY 0.08049 -0.04755 -0.00001 0.06892 -0.01756 8 1PZ 0.00227 0.00672 0.04900 0.32582 -0.10465 9 3 C 1S 0.01929 -0.05237 0.01282 0.00406 -0.01093 10 1PX 0.00458 0.09743 -0.12791 -0.07460 -0.13698 11 1PY -0.08496 0.00806 0.01544 0.02617 0.05384 12 1PZ -0.00500 -0.15524 -0.34782 -0.06969 -0.37859 13 4 C 1S -0.08341 -0.01109 -0.02195 0.03794 0.00107 14 1PX 0.19906 0.02633 0.13492 -0.03689 -0.10025 15 1PY 0.20950 0.04906 -0.00809 -0.06643 0.05399 16 1PZ -0.02533 0.02494 0.35339 0.06175 -0.35682 17 5 C 1S -0.01209 -0.02832 -0.01531 0.01753 0.03197 18 1PX -0.21294 -0.02875 0.01291 -0.06663 -0.09857 19 1PY -0.09047 0.00666 -0.07765 0.08660 0.03565 20 1PZ 0.14826 -0.02972 -0.04716 -0.07824 -0.08931 21 6 C 1S 0.07401 -0.00705 -0.02545 0.00426 0.02501 22 1PX 0.16824 0.54881 -0.03763 -0.19937 0.04166 23 1PY 0.04328 0.07777 0.00533 -0.03841 -0.00035 24 1PZ -0.22877 0.27578 0.06857 -0.04232 -0.02490 25 7 H 1S 0.00314 -0.05662 -0.00254 0.01803 -0.00311 26 8 H 1S 0.07405 -0.02894 -0.03966 -0.05218 0.00568 27 9 H 1S 0.02887 -0.00412 0.02501 0.02930 0.01769 28 10 C 1S -0.02226 0.01380 -0.00070 -0.00626 0.00105 29 1PX 0.03157 -0.11175 -0.18746 -0.05881 0.18832 30 1PY 0.06358 0.01031 0.07180 0.02397 -0.06444 31 1PZ 0.00364 -0.09722 -0.47554 -0.20434 0.47594 32 11 C 1S 0.02737 -0.00197 0.00211 0.00208 0.00794 33 1PX -0.11655 0.00906 0.11378 0.03826 0.11737 34 1PY -0.09356 -0.02807 -0.08891 -0.01051 -0.08289 35 1PZ 0.00628 0.01985 0.48200 0.11339 0.48842 36 12 H 1S -0.01502 -0.02389 0.07707 -0.06625 -0.01397 37 13 H 1S -0.10920 0.02397 0.01768 0.03507 0.00936 38 14 H 1S 0.06795 0.02047 0.00604 -0.00910 -0.00228 39 15 O 1S -0.00760 -0.00449 -0.00523 -0.05326 -0.06924 40 1PX 0.52059 -0.03908 0.11288 -0.05375 -0.08112 41 1PY 0.18749 -0.20738 0.22980 -0.24881 -0.05514 42 1PZ -0.40902 0.19294 0.07867 0.00646 -0.06028 43 16 S 1S 0.04281 0.14378 -0.16296 0.35755 -0.06040 44 1PX 0.06342 0.08241 -0.05412 0.01154 0.01356 45 1PY 0.01321 0.07444 -0.10563 0.15070 -0.15537 46 1PZ -0.05509 0.02459 0.05133 -0.42040 -0.21883 47 1D 0 0.02931 0.02845 -0.05013 0.10035 0.02108 48 1D+1 -0.07156 0.05812 -0.03235 -0.07734 -0.03002 49 1D-1 -0.01174 -0.02404 0.01596 -0.08283 0.01493 50 1D+2 0.04898 -0.03829 0.05187 -0.12653 0.04747 51 1D-2 0.05889 0.06751 -0.06114 0.03554 0.01056 52 17 O 1S 0.00899 0.02657 -0.02098 0.02248 0.02510 53 1PX 0.18029 -0.14049 0.12817 -0.08646 0.09085 54 1PY -0.30157 -0.20991 0.13558 -0.11528 0.08816 55 1PZ 0.16121 -0.00421 -0.08851 0.45280 0.06188 56 18 H 1S 0.03091 0.02917 0.00672 -0.01457 0.00283 57 19 H 1S -0.12092 -0.01858 -0.01446 0.01700 0.00018 31 32 33 34 35 V V V V V Eigenvalues -- -0.00284 0.01384 0.03073 0.04616 0.05559 1 1 C 1S 0.04562 0.02548 -0.00672 0.00329 -0.03076 2 1PX -0.25555 0.40377 -0.32376 -0.26246 -0.05559 3 1PY -0.00494 0.08957 -0.07634 -0.03990 -0.05412 4 1PZ -0.16433 0.15151 -0.12975 -0.11502 0.00800 5 2 C 1S 0.05098 -0.07435 -0.14214 -0.11865 0.08306 6 1PX -0.10486 0.13408 0.19331 0.18193 -0.07511 7 1PY -0.04865 0.03957 0.07876 0.07786 -0.05590 8 1PZ -0.12730 0.13514 0.27217 0.23584 -0.11766 9 3 C 1S 0.02944 -0.04737 0.06176 -0.02364 -0.02092 10 1PX -0.07245 0.06064 -0.09163 0.02459 0.21701 11 1PY 0.00291 -0.00047 0.01652 0.01069 -0.06014 12 1PZ -0.09380 -0.08547 -0.02866 -0.05116 0.52192 13 4 C 1S -0.02094 0.04445 -0.02834 0.00113 -0.00343 14 1PX 0.04349 -0.08154 -0.03204 0.00670 -0.11121 15 1PY 0.00413 -0.03195 0.09151 -0.00558 0.09282 16 1PZ 0.07325 -0.12247 -0.27099 0.01656 -0.45464 17 5 C 1S -0.04956 -0.04466 -0.05251 -0.02626 0.03277 18 1PX 0.14502 0.06649 0.14490 0.03506 -0.04695 19 1PY -0.06505 -0.05509 -0.03123 -0.02238 0.04232 20 1PZ 0.12966 0.08199 0.06949 0.03634 -0.08476 21 6 C 1S -0.02310 -0.00345 0.03766 0.00130 0.02762 22 1PX 0.20289 -0.44236 0.27813 0.19964 0.10009 23 1PY 0.04423 -0.06901 0.03743 0.03615 0.00097 24 1PZ 0.13464 -0.18135 0.05360 0.09257 -0.01874 25 7 H 1S 0.00553 -0.01548 0.01922 -0.00461 -0.00535 26 8 H 1S -0.00873 -0.02454 -0.01260 -0.02063 0.03238 27 9 H 1S -0.02727 -0.03034 -0.02480 0.02624 -0.00875 28 10 C 1S -0.00173 0.00203 -0.02818 -0.01008 0.00681 29 1PX 0.04884 0.02131 0.04372 0.02007 -0.15662 30 1PY -0.01313 -0.01066 0.02560 0.00512 0.04511 31 1PZ 0.11975 0.05967 0.04998 0.02755 -0.38395 32 11 C 1S -0.00317 -0.01592 -0.00035 -0.00369 -0.00175 33 1PX -0.02353 0.05409 0.06402 0.00193 0.09451 34 1PY 0.01785 -0.02637 -0.04117 0.00050 -0.05993 35 1PZ -0.09237 0.12480 0.24586 -0.01613 0.34464 36 12 H 1S 0.06100 0.03806 0.00895 -0.03111 0.00878 37 13 H 1S 0.00110 -0.00299 -0.02399 -0.00630 -0.00643 38 14 H 1S -0.00022 -0.00643 0.00338 -0.00015 0.00383 39 15 O 1S 0.14728 0.09736 0.08219 -0.03748 -0.01750 40 1PX -0.04815 -0.10426 0.08325 -0.01050 -0.12868 41 1PY 0.23223 0.15002 0.06108 -0.21876 0.04341 42 1PZ 0.30129 0.04468 0.03772 0.01448 -0.01366 43 16 S 1S -0.16502 -0.03672 0.14565 0.02025 -0.08277 44 1PX -0.06417 0.19180 -0.23877 0.67704 0.08102 45 1PY 0.49979 0.46080 0.15617 -0.05281 0.08987 46 1PZ -0.36676 0.24868 0.42393 0.07580 -0.14271 47 1D 0 -0.04343 -0.13757 -0.01686 -0.11592 -0.01186 48 1D+1 -0.07411 -0.05944 0.08624 -0.18919 -0.03480 49 1D-1 -0.06063 -0.02289 -0.02743 -0.06124 0.01522 50 1D+2 -0.00318 0.00086 -0.18168 0.24785 0.03762 51 1D-2 0.02205 0.01828 -0.06740 0.08953 0.02243 52 17 O 1S 0.05333 0.04495 -0.10649 0.14514 0.04518 53 1PX 0.25518 0.08846 -0.27808 0.19930 0.12491 54 1PY -0.21326 -0.18883 -0.11486 0.08907 -0.01590 55 1PZ 0.06489 -0.14651 -0.04476 -0.19477 -0.00081 56 18 H 1S 0.00124 0.00690 -0.00597 0.00125 -0.00069 57 19 H 1S -0.00203 0.01677 -0.00835 -0.00015 -0.00496 36 37 38 39 40 V V V V V Eigenvalues -- 0.11178 0.11456 0.12667 0.13099 0.13534 1 1 C 1S 0.10533 -0.05255 -0.13104 0.13598 0.07292 2 1PX 0.03880 0.05846 0.00552 0.10698 -0.05877 3 1PY 0.14685 -0.15214 -0.13185 0.18837 0.15205 4 1PZ -0.17122 0.11885 0.22110 -0.13178 -0.08022 5 2 C 1S 0.08305 0.07429 0.09889 -0.20772 0.10511 6 1PX 0.36801 -0.05449 -0.13535 -0.23729 0.27780 7 1PY 0.13815 -0.14572 -0.17519 0.24694 0.10499 8 1PZ -0.29183 0.05404 0.19657 -0.06898 -0.18127 9 3 C 1S -0.15561 0.09980 -0.03296 -0.04398 -0.31865 10 1PX 0.37676 0.05454 -0.16418 -0.30759 0.19210 11 1PY 0.01055 -0.19600 0.20208 0.31840 0.19296 12 1PZ -0.12735 -0.00334 0.06288 0.21605 -0.01021 13 4 C 1S -0.12532 -0.00807 -0.12075 0.23665 0.27872 14 1PX 0.27340 -0.06305 0.17561 -0.15336 -0.25601 15 1PY 0.18521 -0.24326 0.44559 0.27920 0.07354 16 1PZ -0.04192 -0.17261 -0.03399 0.05927 0.00090 17 5 C 1S 0.03223 -0.24720 0.31330 -0.27094 0.01449 18 1PX 0.44515 0.30855 0.25652 0.20624 -0.27996 19 1PY 0.16091 -0.31428 0.25623 -0.11303 -0.15273 20 1PZ -0.09495 0.35208 0.29167 -0.05363 0.42589 21 6 C 1S 0.05592 0.00712 -0.12563 0.11567 -0.16808 22 1PX -0.00823 -0.09848 -0.20465 0.01386 -0.10493 23 1PY -0.01189 -0.07926 0.02028 -0.00500 0.07791 24 1PZ -0.18073 -0.05701 0.21496 -0.22868 0.35294 25 7 H 1S -0.11017 -0.01543 0.03858 0.12661 -0.05354 26 8 H 1S 0.08819 0.00037 -0.08879 0.01273 -0.07300 27 9 H 1S 0.02586 0.09560 -0.03193 -0.15720 -0.05419 28 10 C 1S -0.04350 0.01586 -0.01450 -0.00986 0.04348 29 1PX 0.07840 -0.02002 0.00600 -0.05703 -0.00918 30 1PY 0.05167 -0.04556 0.05131 0.07878 -0.00257 31 1PZ -0.03585 -0.02141 0.01761 0.00817 -0.01577 32 11 C 1S -0.05818 -0.02824 0.03640 -0.02624 -0.02790 33 1PX 0.11395 0.04958 -0.00725 -0.01163 -0.00138 34 1PY 0.00778 -0.05935 0.07762 0.03476 0.00678 35 1PZ -0.02908 0.05151 0.04538 0.02307 0.03876 36 12 H 1S -0.02980 -0.11982 0.02189 0.05576 0.05938 37 13 H 1S 0.08885 -0.11254 -0.02570 0.04046 -0.00216 38 14 H 1S 0.03905 -0.07546 0.11134 0.09525 0.06096 39 15 O 1S 0.03355 0.10311 0.03682 0.03182 0.02154 40 1PX 0.05014 0.33016 0.02954 0.12364 0.10938 41 1PY -0.07548 -0.13358 -0.07027 -0.06450 0.00318 42 1PZ 0.10960 0.27482 0.02549 0.14021 -0.01225 43 16 S 1S 0.01935 0.05444 0.00862 0.01966 0.01867 44 1PX -0.03420 -0.00365 0.03023 0.04303 -0.05601 45 1PY -0.07363 -0.18471 -0.02913 -0.09154 -0.04916 46 1PZ -0.03215 -0.11788 -0.03754 -0.02803 0.00153 47 1D 0 0.00329 0.12930 0.06933 0.03726 0.01720 48 1D+1 0.06198 0.06537 0.00965 -0.00897 0.06011 49 1D-1 -0.02601 -0.09495 -0.03516 -0.02539 0.00827 50 1D+2 0.01994 0.11888 0.04587 0.03978 0.02740 51 1D-2 0.04955 0.05522 0.04455 0.04977 0.01766 52 17 O 1S -0.00899 -0.00546 0.00796 0.00488 -0.01635 53 1PX -0.01083 -0.01806 0.01118 -0.00510 -0.02537 54 1PY 0.03647 0.07214 0.02319 0.03823 0.01472 55 1PZ 0.03694 0.04768 0.00057 -0.00095 0.03053 56 18 H 1S 0.05266 0.05467 -0.06441 -0.15110 -0.04770 57 19 H 1S -0.09097 0.06702 -0.13936 -0.00233 0.03398 41 42 43 44 45 V V V V V Eigenvalues -- 0.14639 0.18445 0.18839 0.19456 0.19811 1 1 C 1S 0.16388 -0.33588 0.14706 -0.03364 0.03703 2 1PX 0.03110 -0.08762 0.10558 0.02525 0.02741 3 1PY 0.38395 0.25058 -0.09199 -0.05006 -0.00999 4 1PZ -0.13842 0.10078 -0.18962 -0.00622 -0.03088 5 2 C 1S -0.26804 0.05064 -0.34742 -0.00866 -0.18220 6 1PX -0.18399 0.01913 0.08348 -0.01158 -0.00962 7 1PY 0.31809 -0.02633 -0.21303 -0.10040 -0.16896 8 1PZ -0.13475 0.05792 -0.17778 0.00877 -0.06945 9 3 C 1S 0.34152 -0.07085 -0.11773 0.36084 0.13254 10 1PX -0.04375 -0.02398 -0.11299 0.28061 -0.01196 11 1PY -0.21460 -0.12898 -0.11010 0.37170 0.12844 12 1PZ 0.07014 -0.01395 0.05333 -0.06012 0.02512 13 4 C 1S -0.25908 -0.06747 -0.19938 -0.14000 0.33980 14 1PX 0.10234 -0.02214 -0.17518 -0.22428 0.36342 15 1PY -0.16199 -0.05196 0.09115 -0.02420 -0.11491 16 1PZ -0.12725 -0.00996 0.04095 0.06412 -0.12363 17 5 C 1S 0.20008 -0.31486 -0.03516 -0.09626 -0.05729 18 1PX 0.01609 -0.02877 0.00961 -0.03296 -0.12296 19 1PY 0.05605 0.32044 0.11971 0.06629 0.12426 20 1PZ 0.23018 0.07192 0.09297 0.01587 0.09632 21 6 C 1S -0.08948 0.24045 -0.24010 0.00262 -0.09564 22 1PX -0.14751 -0.06195 0.02526 0.00819 0.00473 23 1PY 0.15905 0.33946 -0.12230 -0.03472 -0.00614 24 1PZ 0.22383 -0.00733 -0.04439 -0.01648 0.01832 25 7 H 1S 0.03614 -0.01566 0.09212 -0.14757 0.12284 26 8 H 1S -0.12893 0.09597 0.10029 0.05241 0.00330 27 9 H 1S -0.10709 -0.03788 0.53080 0.08814 0.28847 28 10 C 1S -0.08634 0.05867 0.05317 -0.22502 -0.06850 29 1PX 0.02948 -0.04195 -0.13389 0.31934 -0.03694 30 1PY 0.05023 -0.13177 -0.15379 0.45344 0.20809 31 1PZ -0.04191 0.00181 0.02587 -0.07279 0.04029 32 11 C 1S 0.06631 0.00986 0.11649 0.09250 -0.18674 33 1PX -0.03909 -0.05321 -0.24289 -0.25996 0.45420 34 1PY -0.03332 -0.00783 0.09577 -0.02462 -0.18219 35 1PZ 0.03600 0.01629 0.08808 0.05999 -0.14769 36 12 H 1S -0.05557 0.54809 0.14196 0.13340 0.19311 37 13 H 1S 0.11515 0.07686 0.13120 -0.02511 0.06163 38 14 H 1S -0.09251 -0.02027 0.07873 -0.02864 -0.17107 39 15 O 1S 0.00895 0.00733 0.00604 0.00193 -0.00511 40 1PX 0.03097 0.02550 0.00759 0.00000 0.00413 41 1PY -0.03305 -0.01880 -0.02370 0.01253 0.00271 42 1PZ -0.01470 0.02674 -0.01302 0.00452 -0.02896 43 16 S 1S 0.01124 0.00328 0.00111 -0.00776 -0.00496 44 1PX 0.02138 -0.00042 -0.00348 0.00340 0.00357 45 1PY -0.04694 -0.01684 0.00230 0.00188 0.00209 46 1PZ 0.02329 -0.00219 0.02682 -0.00407 0.01612 47 1D 0 0.00144 0.08214 -0.01862 0.07848 0.05343 48 1D+1 -0.02654 0.06202 0.01093 0.01333 -0.04322 49 1D-1 0.03160 -0.08679 -0.12080 -0.06340 -0.09608 50 1D+2 -0.00164 0.04457 0.00954 0.00175 -0.01167 51 1D-2 0.04264 0.10756 -0.01452 0.05298 -0.02240 52 17 O 1S -0.00169 -0.00047 -0.00527 0.00363 -0.00044 53 1PX -0.01618 -0.00245 -0.01469 0.00705 -0.00758 54 1PY 0.01789 0.03269 0.00147 0.01589 0.00100 55 1PZ -0.01048 0.00342 -0.00476 -0.00947 -0.02111 56 18 H 1S 0.06524 0.06697 0.02345 -0.10114 -0.17061 57 19 H 1S 0.00641 0.04236 0.02100 0.15487 -0.07359 46 47 48 49 50 V V V V V Eigenvalues -- 0.20263 0.20498 0.20581 0.20900 0.21126 1 1 C 1S 0.21472 0.27358 -0.10168 -0.01693 -0.27332 2 1PX 0.05981 -0.03256 0.00515 -0.13363 0.18635 3 1PY -0.21768 -0.13930 0.00740 0.21022 -0.14643 4 1PZ -0.05449 0.07974 -0.03251 0.19392 -0.38408 5 2 C 1S 0.09300 0.00332 0.08063 -0.13600 0.00224 6 1PX -0.02980 0.01515 0.06357 0.07109 -0.04296 7 1PY 0.17222 0.09406 0.00875 -0.16416 0.07949 8 1PZ 0.03439 0.08201 0.00845 -0.01970 0.13135 9 3 C 1S -0.02318 0.00670 -0.10332 0.02884 0.06274 10 1PX -0.02164 0.00453 0.06953 0.00735 -0.00881 11 1PY -0.05917 -0.03009 -0.06238 0.01864 -0.03150 12 1PZ -0.00526 -0.00808 -0.04602 -0.00072 -0.01672 13 4 C 1S 0.00345 -0.02555 -0.07211 0.02182 0.00375 14 1PX 0.02602 0.03688 0.01912 -0.02663 -0.00111 15 1PY -0.03208 0.00430 0.13161 -0.04719 -0.07809 16 1PZ -0.00601 -0.00541 0.02273 0.01447 -0.02091 17 5 C 1S -0.04193 -0.09909 0.12047 0.07064 0.05166 18 1PX -0.08205 -0.02180 0.05898 -0.00837 -0.05506 19 1PY 0.13413 0.20190 -0.04732 -0.17457 -0.04935 20 1PZ 0.03223 0.03928 -0.04457 -0.13791 0.05875 21 6 C 1S -0.17059 -0.09510 0.01145 0.18379 -0.11743 22 1PX 0.06673 0.06480 -0.02122 -0.01332 -0.02605 23 1PY -0.26122 -0.23495 0.07272 0.15115 0.02195 24 1PZ -0.03516 -0.05899 0.01865 0.00925 0.06992 25 7 H 1S -0.07861 0.06038 0.35394 0.05554 0.02439 26 8 H 1S -0.04564 -0.24965 0.10304 -0.23474 0.58917 27 9 H 1S -0.21380 -0.08671 -0.04917 0.24022 -0.10869 28 10 C 1S 0.01964 -0.02368 -0.01228 -0.00740 0.03681 29 1PX 0.05369 -0.04721 -0.34352 -0.03789 -0.02992 30 1PY -0.10941 -0.00254 0.12999 0.07028 0.08405 31 1PZ -0.03182 0.01764 0.15743 0.02315 0.02861 32 11 C 1S 0.00737 -0.00970 -0.03396 -0.02383 0.05902 33 1PX 0.03628 -0.03534 -0.22159 0.03967 0.10795 34 1PY -0.00314 -0.13047 -0.40080 0.19122 0.14244 35 1PZ -0.01275 -0.01470 -0.01326 0.01809 -0.00151 36 12 H 1S 0.16294 0.23511 -0.13417 -0.20145 -0.04250 37 13 H 1S -0.04982 -0.07455 0.03882 -0.02660 0.06580 38 14 H 1S -0.02386 -0.11283 -0.28259 0.18536 0.05959 39 15 O 1S 0.00428 -0.00028 0.00443 0.00760 0.00722 40 1PX -0.01881 -0.00975 -0.02229 -0.04362 -0.00688 41 1PY 0.10495 -0.00809 0.04216 0.13149 0.04554 42 1PZ -0.01944 0.01708 -0.00938 -0.01292 -0.00521 43 16 S 1S -0.03839 0.02572 -0.01518 -0.02907 0.00296 44 1PX 0.00578 -0.00604 -0.00156 -0.00375 0.00597 45 1PY -0.01863 0.01796 0.00495 0.02809 0.02260 46 1PZ 0.04615 -0.04306 0.01061 0.01574 -0.00803 47 1D 0 0.30731 -0.25783 0.05325 -0.05444 -0.08798 48 1D+1 -0.14234 0.47692 -0.00160 0.31361 0.26778 49 1D-1 -0.30464 0.38830 -0.09084 -0.07811 0.16450 50 1D+2 -0.27421 0.28923 -0.09251 -0.07102 0.09349 51 1D-2 0.53063 0.14540 0.17821 0.56721 0.25019 52 17 O 1S 0.01311 -0.00449 0.00529 0.01023 0.00277 53 1PX 0.00821 0.02724 0.01131 0.04263 0.02298 54 1PY 0.13790 -0.00588 0.04348 0.11264 0.03280 55 1PZ -0.09112 0.14100 -0.01835 0.03570 0.05688 56 18 H 1S 0.11467 0.00156 -0.25703 -0.08018 -0.10937 57 19 H 1S -0.02590 0.11248 0.41626 -0.13238 -0.20168 51 52 53 54 55 V V V V V Eigenvalues -- 0.21382 0.21590 0.21767 0.22626 0.22680 1 1 C 1S 0.08075 0.06501 0.06008 -0.00078 -0.01612 2 1PX -0.00595 -0.03667 -0.04727 0.01784 -0.02071 3 1PY -0.01553 0.01652 -0.15446 0.01427 0.03288 4 1PZ 0.01442 0.06942 0.15023 -0.04152 0.00494 5 2 C 1S 0.09606 0.02854 0.11824 -0.06391 -0.07358 6 1PX 0.03037 0.02355 -0.00389 -0.03571 0.08434 7 1PY 0.07901 0.03046 0.02643 -0.00423 -0.08453 8 1PZ -0.02983 -0.02262 0.07782 -0.00830 -0.00502 9 3 C 1S 0.06222 -0.06256 0.02541 -0.01760 -0.02432 10 1PX 0.16385 0.00013 0.05538 -0.13593 0.00046 11 1PY -0.14476 -0.13312 -0.03141 -0.14205 0.01565 12 1PZ -0.07996 -0.01163 -0.03581 0.03611 -0.00893 13 4 C 1S -0.10812 -0.10906 -0.00245 0.01722 -0.00270 14 1PX 0.00371 -0.15445 -0.01042 0.16374 -0.02653 15 1PY -0.17773 0.01889 -0.07770 -0.01500 0.01997 16 1PZ -0.02904 0.04322 -0.01892 -0.05294 0.00884 17 5 C 1S -0.08033 -0.04141 -0.03127 0.02738 -0.02209 18 1PX -0.02370 0.02632 -0.02274 0.01813 0.03137 19 1PY 0.11214 0.00257 -0.06159 0.04207 -0.01728 20 1PZ 0.02665 -0.01514 0.02524 0.02301 -0.00049 21 6 C 1S 0.07970 0.01692 -0.38062 0.01200 0.03161 22 1PX 0.00342 0.01322 0.08539 -0.01492 -0.00424 23 1PY -0.17647 -0.01364 0.32512 -0.03439 0.02157 24 1PZ 0.05637 -0.03433 -0.30256 0.04013 -0.00141 25 7 H 1S 0.34272 -0.18794 0.01644 -0.45164 0.02774 26 8 H 1S -0.06355 -0.11320 -0.14103 0.03170 -0.00652 27 9 H 1S -0.09913 -0.01249 -0.10842 0.05056 0.11725 28 10 C 1S -0.03477 0.38040 0.03066 0.45634 -0.02111 29 1PX -0.30725 -0.03707 -0.03567 0.14640 -0.01231 30 1PY 0.23020 0.19413 0.08441 0.10344 -0.01759 31 1PZ 0.15200 0.04209 0.02840 -0.04260 0.00640 32 11 C 1S -0.13568 0.45944 -0.08539 -0.35196 0.04620 33 1PX -0.03581 0.11275 -0.02087 -0.12409 0.00546 34 1PY 0.33825 -0.01782 0.10376 -0.02689 -0.00670 35 1PZ 0.06847 -0.03354 0.02635 0.02946 -0.00226 36 12 H 1S 0.13286 0.03196 -0.02674 0.00273 0.00123 37 13 H 1S -0.22126 -0.00502 0.66998 -0.05097 -0.00653 38 14 H 1S 0.39764 -0.36172 0.15334 0.23671 -0.03673 39 15 O 1S -0.00616 0.00103 0.00537 -0.00230 0.01536 40 1PX 0.00890 0.00708 0.00616 0.01475 0.00163 41 1PY -0.03531 -0.01302 0.01130 -0.01779 0.02813 42 1PZ 0.00583 0.00856 0.00662 0.00309 0.08551 43 16 S 1S 0.00495 0.00183 0.00043 0.00511 0.00454 44 1PX -0.00341 -0.00418 -0.00251 -0.00002 -0.01029 45 1PY -0.01475 -0.00719 0.00917 -0.01203 0.04184 46 1PZ -0.00187 -0.00001 -0.00547 -0.00182 0.02661 47 1D 0 0.06605 0.00290 0.09673 -0.09748 0.44870 48 1D+1 -0.13971 -0.03633 0.01009 -0.06569 -0.34352 49 1D-1 -0.00347 -0.04258 0.02298 0.09952 0.75647 50 1D+2 -0.01294 -0.01064 0.05538 -0.07925 -0.01209 51 1D-2 -0.14872 -0.04444 -0.02946 0.07083 0.20760 52 17 O 1S -0.00259 -0.00161 0.00066 -0.00231 -0.00477 53 1PX -0.01410 -0.00547 0.00168 -0.00880 -0.03460 54 1PY -0.02520 -0.00463 -0.00859 0.00904 -0.02204 55 1PZ -0.02389 -0.00530 -0.00200 -0.00034 -0.07230 56 18 H 1S -0.29379 -0.44123 -0.10140 -0.32579 0.01845 57 19 H 1S -0.10210 -0.36194 0.01211 0.35224 -0.03163 56 57 V V Eigenvalues -- 0.23120 0.26577 1 1 C 1S 0.02556 -0.00625 2 1PX 0.00313 0.00273 3 1PY 0.03916 -0.00460 4 1PZ -0.03864 0.00706 5 2 C 1S -0.08656 0.03901 6 1PX 0.04890 -0.03000 7 1PY 0.07821 -0.01711 8 1PZ 0.03742 -0.03104 9 3 C 1S -0.01589 0.00278 10 1PX -0.04881 0.01084 11 1PY -0.03939 0.00546 12 1PZ 0.00444 0.00211 13 4 C 1S 0.00337 0.00325 14 1PX 0.03637 -0.00150 15 1PY 0.00818 -0.00028 16 1PZ 0.00489 0.00220 17 5 C 1S 0.09116 0.02848 18 1PX -0.04067 -0.02285 19 1PY -0.02116 -0.00582 20 1PZ -0.09751 -0.03763 21 6 C 1S 0.04567 0.00351 22 1PX 0.00393 0.00344 23 1PY -0.04034 0.00244 24 1PZ 0.03636 -0.00120 25 7 H 1S -0.07493 0.00364 26 8 H 1S 0.00232 0.00073 27 9 H 1S 0.00346 -0.00763 28 10 C 1S 0.08370 -0.00602 29 1PX 0.02058 -0.00094 30 1PY -0.00741 0.00413 31 1PZ -0.00576 -0.00042 32 11 C 1S -0.05054 0.00020 33 1PX -0.01813 0.00056 34 1PY -0.01134 -0.00036 35 1PZ -0.00086 -0.00054 36 12 H 1S -0.07237 -0.01468 37 13 H 1S -0.07177 0.00051 38 14 H 1S 0.02918 -0.00003 39 15 O 1S 0.01361 0.01772 40 1PX -0.14015 -0.06745 41 1PY 0.12183 0.08048 42 1PZ -0.02620 0.00587 43 16 S 1S -0.01995 0.06845 44 1PX 0.01014 -0.24333 45 1PY 0.10686 0.02065 46 1PZ 0.06445 0.05242 47 1D 0 0.66685 -0.23996 48 1D+1 0.31276 -0.47009 49 1D-1 -0.19775 -0.14714 50 1D+2 0.49937 0.63150 51 1D-2 -0.17577 0.28225 52 17 O 1S 0.00586 -0.13306 53 1PX 0.01906 -0.32360 54 1PY -0.04815 -0.02199 55 1PZ -0.01478 0.11334 56 18 H 1S -0.04238 0.00129 57 19 H 1S 0.05351 -0.00045 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11027 2 1PX -0.02776 0.97526 3 1PY 0.01688 -0.01571 0.95437 4 1PZ 0.07451 -0.03643 0.03583 1.02213 5 2 C 1S 0.23478 0.04933 0.31952 -0.30861 1.13461 6 1PX -0.05363 0.16656 -0.05308 0.10934 -0.05401 7 1PY -0.33833 -0.05225 -0.33094 0.37462 0.03810 8 1PZ 0.32000 0.14625 0.41514 -0.24208 -0.03805 9 3 C 1S -0.00168 0.00534 0.00119 0.00996 0.24101 10 1PX -0.00038 -0.00658 0.00214 -0.01958 -0.40817 11 1PY -0.00063 -0.01923 -0.00171 0.00261 0.01166 12 1PZ 0.00597 0.03041 0.01184 -0.00701 0.14912 13 4 C 1S -0.01611 -0.04311 -0.00914 -0.00754 -0.01537 14 1PX 0.01015 0.05009 0.00510 0.01681 0.00611 15 1PY -0.00154 0.04703 -0.00172 0.02295 -0.01784 16 1PZ -0.00815 -0.00534 -0.01104 0.00590 -0.00280 17 5 C 1S 0.00278 -0.01994 0.00090 -0.00157 -0.03835 18 1PX -0.00703 0.01724 -0.00751 0.01501 0.02293 19 1PY -0.00201 -0.01299 0.00493 -0.02489 -0.01806 20 1PZ -0.00757 0.00586 0.02735 0.02544 0.00213 21 6 C 1S 0.31987 0.14472 -0.46508 -0.14046 -0.00168 22 1PX -0.13708 0.75472 0.31304 0.34957 0.01350 23 1PY 0.46589 0.29681 -0.47314 -0.12610 -0.01250 24 1PZ 0.14842 0.34699 -0.16637 0.19195 0.00524 25 7 H 1S -0.00390 0.00301 -0.00366 0.00765 0.05291 26 8 H 1S 0.58248 -0.33517 0.18436 0.68895 -0.01821 27 9 H 1S -0.00086 0.00288 0.00792 -0.00018 0.53736 28 10 C 1S 0.01552 -0.00373 0.01580 -0.02149 -0.01659 29 1PX -0.02773 -0.00455 -0.03189 0.03223 0.03465 30 1PY -0.00862 0.01005 -0.00750 0.01529 -0.00259 31 1PZ -0.03686 -0.03859 -0.05050 0.03212 -0.00170 32 11 C 1S 0.00390 0.00540 0.00253 -0.00063 0.01766 33 1PX -0.00738 -0.02158 -0.00504 -0.00445 -0.02420 34 1PY 0.00291 0.00643 0.00164 0.00098 0.01122 35 1PZ -0.00226 -0.03681 -0.00854 -0.01541 -0.00014 36 12 H 1S 0.03433 0.01719 -0.04373 -0.01067 0.01293 37 13 H 1S -0.01570 -0.01232 0.00412 0.00821 0.04310 38 14 H 1S -0.00127 0.00396 -0.00086 0.00285 -0.00783 39 15 O 1S -0.00795 0.01773 0.00251 0.01866 0.01390 40 1PX 0.00155 0.04369 0.02078 0.01606 0.00075 41 1PY -0.01526 -0.02109 -0.01061 0.00675 -0.01914 42 1PZ -0.02625 0.10084 0.00983 0.06723 -0.02875 43 16 S 1S 0.01207 0.03710 0.02104 0.00190 0.06589 44 1PX -0.00137 0.00215 -0.00769 0.00986 0.17227 45 1PY -0.01703 0.03245 0.00401 0.04733 0.07911 46 1PZ 0.00509 -0.04683 -0.01710 -0.01915 0.32027 47 1D 0 0.01400 -0.00431 0.01847 -0.02712 0.00387 48 1D+1 0.00300 -0.00736 0.00159 -0.00971 0.08644 49 1D-1 -0.00821 -0.01672 -0.01236 0.00565 0.04092 50 1D+2 -0.00214 -0.00807 -0.00272 0.00109 0.03396 51 1D-2 -0.00756 -0.00030 -0.00735 0.01260 0.03412 52 17 O 1S -0.00356 -0.00064 -0.00305 0.00326 0.00736 53 1PX -0.01871 -0.00657 -0.01600 0.01512 -0.05717 54 1PY 0.01253 -0.01406 0.00205 -0.02209 -0.02822 55 1PZ -0.00513 0.01528 0.00422 0.00535 -0.11886 56 18 H 1S 0.00199 0.00111 0.00171 -0.00291 -0.01895 57 19 H 1S -0.00131 -0.01149 -0.00136 -0.00393 0.00422 6 7 8 9 10 6 1PX 1.06557 7 1PY -0.01290 1.11635 8 1PZ 0.04254 0.04858 1.10629 9 3 C 1S 0.44724 -0.00793 -0.16451 1.08865 10 1PX -0.57682 0.00209 0.28124 0.00446 0.92468 11 1PY 0.02033 0.08378 -0.01462 -0.01122 0.00390 12 1PZ 0.30473 0.00062 0.06137 -0.00703 0.01580 13 4 C 1S -0.02558 0.01055 0.01687 0.27775 0.14882 14 1PX 0.00928 0.00844 -0.00853 -0.13629 0.04281 15 1PY -0.04303 0.01571 0.01887 0.43720 0.23072 16 1PZ -0.00994 -0.00348 -0.00191 0.11309 0.10231 17 5 C 1S 0.01139 0.02396 0.01637 -0.01071 -0.00737 18 1PX -0.06309 -0.01851 -0.03307 -0.02097 -0.00221 19 1PY 0.00180 -0.00534 0.01882 -0.01960 -0.02472 20 1PZ -0.02749 0.01484 -0.07049 -0.00451 -0.00128 21 6 C 1S -0.00339 0.01250 -0.00141 -0.01418 0.00679 22 1PX -0.04527 -0.02809 -0.03640 -0.04683 0.06677 23 1PY -0.00018 0.02758 -0.02980 -0.01513 0.01983 24 1PZ -0.01624 0.00864 0.00216 -0.01161 0.03074 25 7 H 1S 0.07691 0.00725 -0.02709 -0.00913 0.01487 26 8 H 1S 0.00094 0.01858 -0.02754 0.02686 -0.04011 27 9 H 1S -0.23558 0.73380 0.26223 -0.00096 0.00402 28 10 C 1S -0.01391 -0.01656 0.00107 0.33574 0.27142 29 1PX 0.02716 -0.00220 -0.03272 -0.28939 0.03186 30 1PY 0.02228 -0.00134 -0.00162 -0.43932 -0.36708 31 1PZ -0.02578 -0.00409 -0.04578 0.05926 0.31688 32 11 C 1S 0.03321 -0.00209 -0.01208 -0.01084 -0.00616 33 1PX -0.04411 0.00056 0.01509 0.01305 0.00094 34 1PY 0.01618 0.00019 -0.00676 -0.02708 -0.00005 35 1PZ 0.00481 0.00103 -0.00214 -0.00121 0.00241 36 12 H 1S 0.00073 -0.00330 0.00068 0.03830 0.01641 37 13 H 1S -0.00590 -0.05782 0.05771 0.00622 -0.00452 38 14 H 1S -0.01418 0.00258 0.00634 0.05453 0.02799 39 15 O 1S -0.02789 0.00603 -0.02824 -0.00709 0.00453 40 1PX -0.01020 -0.01686 -0.01455 -0.01558 0.02183 41 1PY 0.02151 0.03459 0.04048 -0.01052 0.00805 42 1PZ 0.03426 0.01956 0.04729 -0.01699 0.01028 43 16 S 1S -0.10460 -0.05646 -0.13612 -0.01125 0.01546 44 1PX -0.12337 -0.09718 -0.29352 0.02912 -0.04939 45 1PY -0.09606 0.04508 -0.13611 -0.00541 -0.00176 46 1PZ -0.40539 -0.18632 -0.47684 -0.00756 0.01662 47 1D 0 -0.02644 -0.02026 0.02229 -0.01338 0.02203 48 1D+1 -0.10129 -0.06174 -0.14087 -0.00640 0.00150 49 1D-1 -0.05550 0.00690 -0.06522 -0.00213 0.00248 50 1D+2 -0.00609 -0.03679 -0.07180 0.01812 -0.03277 51 1D-2 -0.03121 -0.00079 -0.06793 0.00278 -0.01145 52 17 O 1S 0.00920 -0.00084 -0.01831 0.01127 -0.01787 53 1PX 0.09327 0.04469 0.08475 0.03127 -0.04315 54 1PY 0.03018 -0.01621 0.03671 0.01225 -0.01132 55 1PZ 0.12142 0.05713 0.18052 -0.00104 0.00561 56 18 H 1S -0.02582 -0.00067 0.00790 -0.00727 -0.02045 57 19 H 1S 0.00579 -0.00169 -0.00256 -0.01698 -0.01039 11 12 13 14 15 11 1PY 0.94867 12 1PZ -0.00065 0.94771 13 4 C 1S -0.43113 -0.11316 1.11193 14 1PX 0.18414 0.08610 -0.03101 0.97879 15 1PY -0.54431 -0.19426 -0.00963 0.00668 0.97447 16 1PZ -0.17651 0.17754 0.00462 0.00491 -0.00728 17 5 C 1S 0.01279 0.00163 0.23890 -0.31632 -0.29466 18 1PX 0.03403 0.00858 0.33697 -0.31495 -0.39347 19 1PY 0.02142 0.00840 0.32428 -0.37885 -0.27546 20 1PZ 0.00290 0.00084 -0.04944 0.07554 0.04496 21 6 C 1S 0.00736 -0.00665 -0.01027 0.01051 0.01078 22 1PX 0.00146 -0.03542 -0.00800 0.00902 0.00380 23 1PY 0.00004 -0.00590 -0.00095 -0.00131 0.00464 24 1PZ -0.00716 -0.00363 0.02251 -0.03101 -0.02851 25 7 H 1S -0.01722 -0.00681 -0.01596 0.00505 -0.02442 26 8 H 1S 0.00040 0.00369 0.00324 -0.00169 0.00034 27 9 H 1S 0.00957 0.00807 0.03912 -0.01771 0.04997 28 10 C 1S 0.41109 -0.05713 -0.01139 0.00103 -0.01760 29 1PX -0.36616 0.31981 -0.00566 0.00201 0.00476 30 1PY -0.35549 -0.02280 0.02808 -0.01834 0.03321 31 1PZ -0.02012 0.82255 0.00608 -0.00408 0.00487 32 11 C 1S 0.01073 0.00266 0.33624 0.45997 -0.11852 33 1PX -0.02142 -0.00229 -0.48903 -0.43602 0.13238 34 1PY 0.02825 0.00275 0.13369 0.13713 0.11571 35 1PZ 0.00305 0.01349 0.14869 0.39398 -0.17513 36 12 H 1S -0.04896 -0.01214 -0.01916 0.02810 0.01827 37 13 H 1S -0.00406 0.00563 0.02798 -0.03334 -0.02786 38 14 H 1S -0.07024 -0.01967 -0.00945 -0.01555 -0.01363 39 15 O 1S 0.00565 0.00145 0.00531 -0.00008 -0.01560 40 1PX 0.00116 0.00498 -0.06072 0.04771 0.05993 41 1PY 0.00078 -0.01027 -0.04812 0.03774 0.04729 42 1PZ 0.01210 0.01045 0.00497 0.00099 -0.01055 43 16 S 1S 0.00024 0.00679 0.00178 -0.00599 -0.00422 44 1PX -0.00946 -0.03271 -0.01726 0.01538 0.02426 45 1PY 0.01102 -0.00710 0.00101 0.01170 -0.00264 46 1PZ -0.00037 -0.01094 -0.01298 0.02063 -0.00120 47 1D 0 0.00070 0.00056 0.00576 -0.00620 -0.00613 48 1D+1 0.00097 -0.00589 0.00176 -0.00181 -0.01015 49 1D-1 -0.00134 -0.00727 -0.00290 0.00251 0.00398 50 1D+2 -0.00437 -0.00775 -0.01356 0.01420 0.01394 51 1D-2 0.00342 -0.00501 0.00583 -0.00400 -0.00791 52 17 O 1S -0.00168 -0.00540 -0.00327 0.00320 0.00621 53 1PX -0.00161 0.00960 -0.00514 0.00622 0.01229 54 1PY -0.00608 0.00568 0.00188 -0.00613 -0.00251 55 1PZ 0.00166 0.02090 0.00779 -0.01164 -0.00824 56 18 H 1S 0.00253 0.01041 0.05340 -0.01880 0.07398 57 19 H 1S 0.02265 0.00674 -0.00488 -0.00608 0.01759 16 17 18 19 20 16 1PZ 0.98224 17 5 C 1S 0.03087 1.09977 18 1PX 0.06465 0.07294 0.84779 19 1PY 0.03081 -0.08131 0.00540 1.01791 20 1PZ 0.12659 0.02836 -0.08969 0.06519 0.87289 21 6 C 1S 0.00395 0.23695 -0.18620 0.03244 0.42254 22 1PX 0.03851 0.16044 0.05183 0.01487 0.32587 23 1PY 0.01714 -0.02666 0.03787 0.07679 -0.06268 24 1PZ -0.00016 -0.42248 0.32033 -0.04195 -0.54917 25 7 H 1S -0.00512 0.00443 0.00354 0.00588 -0.00055 26 8 H 1S 0.00541 0.04401 -0.02581 0.00408 0.07637 27 9 H 1S 0.00894 0.01365 -0.00261 0.00373 0.00196 28 10 C 1S -0.00210 0.01734 0.02681 0.02393 -0.00139 29 1PX 0.00260 -0.00968 -0.01342 -0.01317 0.00185 30 1PY 0.01218 -0.02272 -0.03584 -0.02730 0.00169 31 1PZ 0.00506 0.00457 0.01611 0.00811 0.00149 32 11 C 1S -0.14265 -0.01894 -0.01094 0.00044 0.00846 33 1PX 0.39093 0.02338 0.02330 0.02683 -0.00482 34 1PY -0.18242 0.02537 0.00205 0.00753 -0.00318 35 1PZ 0.82425 -0.01474 0.02161 -0.01917 0.00700 36 12 H 1S -0.00938 0.55339 0.20269 -0.74190 -0.23340 37 13 H 1S -0.00354 -0.02254 0.01354 -0.00776 -0.01400 38 14 H 1S 0.00058 -0.02042 -0.01916 -0.01935 0.00372 39 15 O 1S 0.01920 0.07330 -0.20469 0.08884 -0.18062 40 1PX -0.02880 0.25751 -0.29274 0.20041 -0.40266 41 1PY -0.02123 -0.07459 0.15064 0.07029 0.11272 42 1PZ 0.01007 0.26833 -0.47728 0.19269 -0.26514 43 16 S 1S -0.00171 0.04194 -0.06775 0.01539 -0.06432 44 1PX -0.01136 0.02356 -0.01460 0.00130 -0.01179 45 1PY 0.02054 -0.02524 -0.05650 0.05016 -0.01886 46 1PZ 0.01851 -0.02067 0.03347 -0.00937 0.02637 47 1D 0 0.00338 -0.00121 -0.00538 0.00402 -0.00786 48 1D+1 0.00599 -0.00126 -0.00417 0.00348 -0.00266 49 1D-1 -0.00094 -0.01524 0.04433 -0.02363 0.03099 50 1D+2 -0.00384 0.00038 -0.00386 0.00399 -0.00596 51 1D-2 0.00415 -0.00454 -0.01359 0.00846 -0.00582 52 17 O 1S -0.00348 0.00096 0.00138 0.00104 0.00269 53 1PX -0.00586 -0.00616 0.00608 0.00781 0.00549 54 1PY -0.00522 -0.00999 0.05359 -0.03461 0.04187 55 1PZ -0.00385 -0.00182 -0.00309 -0.00282 -0.00179 56 18 H 1S 0.01699 -0.00706 -0.01064 -0.01044 -0.00020 57 19 H 1S 0.00498 0.05510 0.06086 0.05158 -0.01276 21 22 23 24 25 21 6 C 1S 1.12567 22 1PX 0.00465 1.05462 23 1PY -0.06764 0.00943 1.05707 24 1PZ 0.02245 0.01575 -0.03818 1.03196 25 7 H 1S -0.00136 -0.01436 -0.00303 -0.00459 0.83486 26 8 H 1S -0.01674 0.00318 -0.02112 -0.00603 0.00612 27 9 H 1S 0.03713 -0.01980 0.04221 0.00991 0.00643 28 10 C 1S 0.00212 0.00947 0.00142 0.00267 0.55446 29 1PX -0.00359 -0.01770 -0.00368 -0.00713 0.74916 30 1PY -0.00390 -0.00848 -0.00299 -0.00227 -0.02711 31 1PZ -0.00258 -0.00860 -0.00239 -0.00631 -0.30058 32 11 C 1S 0.01438 0.00188 -0.00130 -0.02533 0.00052 33 1PX -0.02769 -0.01054 0.00377 0.04496 -0.00152 34 1PY 0.00823 0.01068 0.00044 -0.01118 0.01046 35 1PZ -0.03544 -0.04754 0.00017 0.04374 0.00109 36 12 H 1S -0.01741 -0.01003 0.00144 0.02431 -0.00274 37 13 H 1S 0.58225 -0.07592 -0.65434 0.42795 0.00046 38 14 H 1S 0.00345 0.00285 0.00110 -0.00529 -0.00200 39 15 O 1S 0.01267 0.04688 -0.00332 -0.00378 -0.00067 40 1PX 0.02748 0.02907 -0.01253 -0.01907 -0.00410 41 1PY 0.00626 0.01435 -0.00162 -0.00779 -0.00184 42 1PZ -0.05745 -0.04304 0.00311 0.07244 -0.00089 43 16 S 1S -0.00637 -0.01100 -0.00020 0.00806 -0.00282 44 1PX -0.00101 0.04759 0.00443 0.01056 0.00292 45 1PY 0.01608 0.06068 -0.00177 -0.00311 -0.00007 46 1PZ -0.01661 0.11682 0.01628 0.07277 -0.00793 47 1D 0 0.00391 -0.01270 -0.00331 -0.00994 -0.00301 48 1D+1 -0.00825 0.02025 0.00139 0.01920 -0.00155 49 1D-1 0.00082 0.01744 0.00118 0.00212 -0.00063 50 1D+2 0.00550 0.02280 -0.00293 -0.00657 0.00369 51 1D-2 0.00479 0.01842 0.00123 -0.00157 0.00139 52 17 O 1S 0.00253 0.00658 0.00044 -0.00405 0.00213 53 1PX 0.01215 0.00820 -0.00086 -0.02326 0.00773 54 1PY -0.00655 -0.02975 -0.00007 0.00086 0.00204 55 1PZ 0.00283 -0.04731 -0.00380 -0.02078 0.00226 56 18 H 1S -0.00068 0.00490 0.00069 0.00236 0.00822 57 19 H 1S -0.00622 -0.00203 -0.00009 0.01272 0.03231 26 27 28 29 30 26 8 H 1S 0.84560 27 9 H 1S -0.01282 0.81850 28 10 C 1S -0.00356 -0.01013 1.12111 29 1PX 0.01104 -0.00177 0.03518 1.11305 30 1PY 0.00193 0.01319 0.05483 -0.05071 1.07409 31 1PZ 0.01513 -0.01094 -0.00895 -0.02691 0.01999 32 11 C 1S 0.00369 -0.00552 -0.01566 -0.01552 0.00612 33 1PX -0.00587 0.00675 -0.00598 -0.03297 0.00454 34 1PY 0.00186 -0.00400 -0.01399 0.00196 -0.00314 35 1PZ -0.00528 -0.00193 0.00459 -0.08515 0.02327 36 12 H 1S -0.01312 0.00801 -0.00725 0.00330 0.01012 37 13 H 1S -0.00792 -0.00843 0.00396 -0.00525 -0.00270 38 14 H 1S 0.00012 0.00868 0.00544 0.00648 0.00060 39 15 O 1S 0.00781 0.01095 0.00271 -0.00031 -0.00460 40 1PX 0.00542 -0.00975 0.00014 0.00616 -0.00279 41 1PY 0.00477 0.04196 -0.00226 0.00379 0.00004 42 1PZ -0.00205 0.01844 0.00303 -0.00998 -0.00256 43 16 S 1S 0.00528 0.00056 0.00601 0.00395 -0.01040 44 1PX 0.01997 -0.01919 0.00493 0.01077 -0.00616 45 1PY 0.01528 0.03758 0.00198 0.00259 -0.00589 46 1PZ 0.02841 -0.00495 0.01659 0.02592 -0.02908 47 1D 0 -0.00715 -0.00220 0.00245 -0.00214 -0.00284 48 1D+1 0.00337 -0.01373 0.00463 0.00928 -0.00851 49 1D-1 0.00540 0.01844 0.00021 0.00533 -0.00271 50 1D+2 0.00732 -0.02473 -0.00161 0.00281 0.00416 51 1D-2 0.00715 0.00206 0.00066 0.00196 -0.00155 52 17 O 1S 0.00321 -0.00087 -0.00102 -0.00014 0.00233 53 1PX 0.00268 0.00467 -0.00702 -0.01048 0.01448 54 1PY -0.00936 -0.02356 -0.00166 -0.00199 0.00423 55 1PZ -0.00932 0.00180 -0.00583 -0.01071 0.01030 56 18 H 1S -0.00191 0.01691 0.55668 -0.28884 0.72433 57 19 H 1S -0.00026 -0.00231 0.00115 0.00449 -0.00979 31 32 33 34 35 31 1PZ 1.07631 32 11 C 1S 0.00038 1.12098 33 1PX -0.04370 0.06286 1.04353 34 1PY 0.03818 -0.01774 0.03461 1.14181 35 1PZ -0.21214 -0.02059 0.00022 0.01225 1.01454 36 12 H 1S -0.00161 -0.00795 0.00643 -0.00859 0.00731 37 13 H 1S -0.00608 -0.00281 0.00736 -0.00116 0.00876 38 14 H 1S 0.00076 0.55635 0.18960 -0.76437 -0.18215 39 15 O 1S 0.00560 0.00614 -0.00214 -0.00357 0.02299 40 1PX 0.01903 0.01764 -0.00005 -0.01087 0.09062 41 1PY 0.00666 0.00378 -0.00093 -0.00235 0.02102 42 1PZ -0.01876 0.01672 -0.00516 -0.00901 0.05814 43 16 S 1S 0.02712 0.00242 0.00029 -0.00128 0.01412 44 1PX 0.02687 0.00538 -0.00760 0.00030 0.00828 45 1PY 0.01171 0.00463 -0.00042 -0.00629 0.01938 46 1PZ 0.10551 0.00007 -0.00474 0.00196 -0.00940 47 1D 0 0.00395 -0.00131 0.00301 -0.00063 0.00092 48 1D+1 0.03160 -0.00004 0.00032 0.00057 -0.00039 49 1D-1 0.01400 -0.00191 -0.00015 0.00162 -0.00798 50 1D+2 -0.00483 0.00306 -0.00366 -0.00018 0.00456 51 1D-2 0.00323 0.00077 -0.00018 -0.00023 0.00074 52 17 O 1S -0.00635 0.00115 -0.00168 0.00004 0.00105 53 1PX -0.05002 0.00245 -0.00400 0.00039 -0.00209 54 1PY -0.01047 -0.00291 -0.00172 0.00444 -0.01924 55 1PZ -0.03831 -0.00104 0.00220 0.00019 -0.00133 56 18 H 1S 0.21044 0.00610 0.00303 0.00353 -0.00222 57 19 H 1S -0.00168 0.55445 0.58761 0.55263 -0.05902 36 37 38 39 40 36 12 H 1S 0.85070 37 13 H 1S -0.00865 0.83068 38 14 H 1S 0.01854 -0.00256 0.84101 39 15 O 1S -0.01119 0.00889 0.00038 1.87965 40 1PX -0.00083 0.02127 0.00688 -0.07554 1.57565 41 1PY 0.00450 -0.00383 0.00416 -0.09886 0.22352 42 1PZ -0.01701 0.03413 0.00198 -0.18757 -0.21616 43 16 S 1S 0.01465 0.01058 -0.00035 0.00551 -0.12742 44 1PX 0.03266 0.00022 0.00143 0.08504 0.08522 45 1PY -0.09500 -0.00291 0.00166 -0.23662 0.31904 46 1PZ 0.01073 0.00623 -0.00037 -0.01430 -0.00884 47 1D 0 -0.01226 0.00313 -0.00026 -0.02496 0.01716 48 1D+1 -0.00461 0.00354 -0.00113 -0.01225 -0.04879 49 1D-1 0.01638 -0.00440 -0.00001 0.04150 -0.01684 50 1D+2 -0.00184 -0.00130 0.00082 -0.01035 0.16498 51 1D-2 -0.02628 -0.00152 -0.00067 -0.04549 0.03192 52 17 O 1S 0.00256 -0.00159 0.00043 0.01490 0.04301 53 1PX -0.01166 -0.00657 0.00099 0.00131 0.12872 54 1PY 0.04087 -0.00261 -0.00134 0.11267 -0.09560 55 1PZ -0.00351 -0.00050 -0.00091 -0.00488 -0.03774 56 18 H 1S 0.00905 -0.00004 0.00707 -0.00093 0.00164 57 19 H 1S 0.00115 0.00690 0.00412 -0.00054 -0.01569 41 42 43 44 45 41 1PY 1.55207 42 1PZ -0.03566 1.56535 43 16 S 1S 0.11278 0.03578 1.85310 44 1PX 0.33350 0.02470 0.08562 0.73958 45 1PY -0.55650 -0.22740 0.18230 0.03187 0.81742 46 1PZ -0.01753 0.22055 -0.26187 0.01120 -0.09837 47 1D 0 -0.13519 -0.06353 0.06092 0.06615 0.09012 48 1D+1 -0.07743 0.06414 -0.00403 0.09337 0.03942 49 1D-1 0.08398 -0.05620 -0.04317 0.02267 0.00100 50 1D+2 0.03432 -0.07252 -0.07250 -0.12937 -0.00103 51 1D-2 -0.24810 -0.08351 0.04083 -0.02365 0.01496 52 17 O 1S 0.04939 -0.02168 0.07841 -0.33431 -0.04584 53 1PX 0.00026 -0.10884 0.24663 -0.58831 -0.22826 54 1PY 0.20458 0.11277 -0.03843 -0.14259 0.51698 55 1PZ -0.04537 -0.04115 0.00280 0.36835 0.09905 56 18 H 1S 0.00094 -0.00244 0.00126 0.00215 -0.00070 57 19 H 1S -0.00931 -0.00455 0.00043 -0.00483 -0.00338 46 47 48 49 50 46 1PZ 1.03842 47 1D 0 -0.02270 0.04854 48 1D+1 0.00481 -0.00623 0.09435 49 1D-1 0.05924 -0.01836 0.01229 0.02515 50 1D+2 0.10652 -0.03719 -0.00078 0.01753 0.08314 51 1D-2 0.01171 0.03481 0.02982 -0.02596 0.00199 52 17 O 1S 0.11984 -0.02996 -0.03822 0.00081 0.05863 53 1PX 0.45527 -0.04681 -0.21690 -0.01816 0.16872 54 1PY 0.07028 -0.08539 -0.07025 0.10312 0.05232 55 1PZ 0.24415 0.19248 -0.24136 -0.06672 -0.21123 56 18 H 1S 0.00388 0.00088 0.00048 0.00050 -0.00016 57 19 H 1S -0.00238 0.00138 0.00125 0.00008 -0.00310 51 52 53 54 55 51 1D-2 0.11280 52 17 O 1S 0.00479 1.88288 53 1PX 0.02858 -0.25761 1.34891 54 1PY -0.35378 -0.02462 0.00687 1.68102 55 1PZ -0.03335 0.08468 0.09466 -0.00839 1.74677 56 18 H 1S -0.00092 -0.00019 -0.00252 0.00003 -0.00196 57 19 H 1S 0.00087 -0.00106 -0.00207 0.00255 0.00253 56 57 56 18 H 1S 0.83820 57 19 H 1S -0.00226 0.84058 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11027 2 1PX 0.00000 0.97526 3 1PY 0.00000 0.00000 0.95437 4 1PZ 0.00000 0.00000 0.00000 1.02213 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13461 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.06557 7 1PY 0.00000 1.11635 8 1PZ 0.00000 0.00000 1.10629 9 3 C 1S 0.00000 0.00000 0.00000 1.08865 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92468 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94867 12 1PZ 0.00000 0.94771 13 4 C 1S 0.00000 0.00000 1.11193 14 1PX 0.00000 0.00000 0.00000 0.97879 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97447 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98224 17 5 C 1S 0.00000 1.09977 18 1PX 0.00000 0.00000 0.84779 19 1PY 0.00000 0.00000 0.00000 1.01791 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.87289 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12567 22 1PX 0.00000 1.05462 23 1PY 0.00000 0.00000 1.05707 24 1PZ 0.00000 0.00000 0.00000 1.03196 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83486 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.84560 27 9 H 1S 0.00000 0.81850 28 10 C 1S 0.00000 0.00000 1.12111 29 1PX 0.00000 0.00000 0.00000 1.11305 30 1PY 0.00000 0.00000 0.00000 0.00000 1.07409 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 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 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.07631 32 11 C 1S 0.00000 1.12098 33 1PX 0.00000 0.00000 1.04353 34 1PY 0.00000 0.00000 0.00000 1.14181 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.01454 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85070 37 13 H 1S 0.00000 0.83068 38 14 H 1S 0.00000 0.00000 0.84101 39 15 O 1S 0.00000 0.00000 0.00000 1.87965 40 1PX 0.00000 0.00000 0.00000 0.00000 1.57565 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.55207 42 1PZ 0.00000 1.56535 43 16 S 1S 0.00000 0.00000 1.85310 44 1PX 0.00000 0.00000 0.00000 0.73958 45 1PY 0.00000 0.00000 0.00000 0.00000 0.81742 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 48 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 49 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.03842 47 1D 0 0.00000 0.04854 48 1D+1 0.00000 0.00000 0.09435 49 1D-1 0.00000 0.00000 0.00000 0.02515 50 1D+2 0.00000 0.00000 0.00000 0.00000 0.08314 51 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D-2 0.11280 52 17 O 1S 0.00000 1.88288 53 1PX 0.00000 0.00000 1.34891 54 1PY 0.00000 0.00000 0.00000 1.68102 55 1PZ 0.00000 0.00000 0.00000 0.00000 1.74677 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83820 57 19 H 1S 0.00000 0.84058 Gross orbital populations: 1 1 1 C 1S 1.11027 2 1PX 0.97526 3 1PY 0.95437 4 1PZ 1.02213 5 2 C 1S 1.13461 6 1PX 1.06557 7 1PY 1.11635 8 1PZ 1.10629 9 3 C 1S 1.08865 10 1PX 0.92468 11 1PY 0.94867 12 1PZ 0.94771 13 4 C 1S 1.11193 14 1PX 0.97879 15 1PY 0.97447 16 1PZ 0.98224 17 5 C 1S 1.09977 18 1PX 0.84779 19 1PY 1.01791 20 1PZ 0.87289 21 6 C 1S 1.12567 22 1PX 1.05462 23 1PY 1.05707 24 1PZ 1.03196 25 7 H 1S 0.83486 26 8 H 1S 0.84560 27 9 H 1S 0.81850 28 10 C 1S 1.12111 29 1PX 1.11305 30 1PY 1.07409 31 1PZ 1.07631 32 11 C 1S 1.12098 33 1PX 1.04353 34 1PY 1.14181 35 1PZ 1.01454 36 12 H 1S 0.85070 37 13 H 1S 0.83068 38 14 H 1S 0.84101 39 15 O 1S 1.87965 40 1PX 1.57565 41 1PY 1.55207 42 1PZ 1.56535 43 16 S 1S 1.85310 44 1PX 0.73958 45 1PY 0.81742 46 1PZ 1.03842 47 1D 0 0.04854 48 1D+1 0.09435 49 1D-1 0.02515 50 1D+2 0.08314 51 1D-2 0.11280 52 17 O 1S 1.88288 53 1PX 1.34891 54 1PY 1.68102 55 1PZ 1.74677 56 18 H 1S 0.83820 57 19 H 1S 0.84058 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.062028 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.422824 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.909712 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047424 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.838365 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.269322 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 0.834865 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.845602 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.818500 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.384557 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.320852 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850705 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 O 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 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.830683 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841007 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.572716 0.000000 0.000000 0.000000 16 S 0.000000 0.000000 0.000000 4.812493 0.000000 0.000000 17 O 0.000000 0.000000 0.000000 0.000000 6.659574 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.838195 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 S 0.000000 17 O 0.000000 18 H 0.000000 19 H 0.840576 Mulliken charges: 1 1 C -0.062028 2 C -0.422824 3 C 0.090288 4 C -0.047424 5 C 0.161635 6 C -0.269322 7 H 0.165135 8 H 0.154398 9 H 0.181500 10 C -0.384557 11 C -0.320852 12 H 0.149295 13 H 0.169317 14 H 0.158993 15 O -0.572716 16 S 1.187507 17 O -0.659574 18 H 0.161805 19 H 0.159424 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.092370 2 C -0.241324 3 C 0.090288 4 C -0.047424 5 C 0.310930 6 C -0.100005 10 C -0.057617 11 C -0.002435 15 O -0.572716 16 S 1.187507 17 O -0.659574 APT charges: 1 1 C 0.005151 2 C -0.587330 3 C 0.227678 4 C -0.057757 5 C 0.368111 6 C -0.387704 7 H 0.186283 8 H 0.172481 9 H 0.174022 10 C -0.514762 11 C -0.411266 12 H 0.105458 13 H 0.204251 14 H 0.206536 15 O -0.777520 16 S 1.476236 17 O -0.775085 18 H 0.210537 19 H 0.174692 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.177632 2 C -0.413308 3 C 0.227678 4 C -0.057757 5 C 0.473570 6 C -0.183453 10 C -0.117942 11 C -0.030038 15 O -0.777520 16 S 1.476236 17 O -0.775085 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.6553 Y= 1.1139 Z= 0.5411 Tot= 3.8593 N-N= 3.512269455602D+02 E-N=-6.304235509521D+02 KE=-3.450297943526D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.174870 -0.998967 2 O -1.113988 -0.984415 3 O -1.041030 -0.953603 4 O -1.010463 -0.991919 5 O -0.992858 -0.953069 6 O -0.904346 -0.877153 7 O -0.867330 -0.847403 8 O -0.801769 -0.733994 9 O -0.784284 -0.744209 10 O -0.712850 -0.711311 11 O -0.646214 -0.615926 12 O -0.640483 -0.560281 13 O -0.612977 -0.600412 14 O -0.600742 -0.537657 15 O -0.560656 -0.515111 16 O -0.549662 -0.451268 17 O -0.531212 -0.498857 18 O -0.525230 -0.499933 19 O -0.509949 -0.482489 20 O -0.484395 -0.402269 21 O -0.477748 -0.417248 22 O -0.474138 -0.394000 23 O -0.455971 -0.424276 24 O -0.436567 -0.417058 25 O -0.410829 -0.334197 26 O -0.400253 -0.294476 27 O -0.386280 -0.372256 28 O -0.366336 -0.359586 29 O -0.324342 -0.278149 30 V -0.011763 -0.278017 31 V -0.002843 -0.160259 32 V 0.013839 -0.209482 33 V 0.030735 -0.194113 34 V 0.046164 -0.141401 35 V 0.055585 -0.241845 36 V 0.111781 -0.209974 37 V 0.114561 -0.160648 38 V 0.126674 -0.216730 39 V 0.130986 -0.218834 40 V 0.135336 -0.214674 41 V 0.146392 -0.230456 42 V 0.184453 -0.243440 43 V 0.188391 -0.243496 44 V 0.194564 -0.178992 45 V 0.198111 -0.200324 46 V 0.202629 -0.147748 47 V 0.204985 -0.166123 48 V 0.205815 -0.227439 49 V 0.208998 -0.166523 50 V 0.211258 -0.218891 51 V 0.213823 -0.220618 52 V 0.215895 -0.261270 53 V 0.217669 -0.247170 54 V 0.226263 -0.246526 55 V 0.226804 -0.129208 56 V 0.231204 -0.117546 57 V 0.265771 -0.035406 Total kinetic energy from orbitals=-3.450297943526D+01 Exact polarizability: 118.144 -7.059 107.589 -5.888 8.025 57.162 Approx polarizability: 88.059 -8.801 85.166 -7.796 8.355 44.205 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 --- -1.2159 -0.8673 -0.3434 0.2219 0.3091 0.8428 Low frequencies --- 61.5059 114.7053 173.0637 Diagonal vibrational polarizability: 21.1106300 26.0437310 22.2867002 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 -- 61.5059 114.7053 173.0637 Red. masses -- 3.9452 6.6746 5.4278 Frc consts -- 0.0088 0.0517 0.0958 IR Inten -- 0.3081 3.4206 5.5089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.07 0.02 -0.03 0.16 -0.10 0.13 -0.01 -0.06 2 6 -0.02 0.02 -0.03 0.02 0.11 -0.15 -0.02 -0.03 -0.13 3 6 0.01 0.01 0.05 0.07 0.02 -0.03 -0.01 0.02 -0.09 4 6 -0.03 0.02 -0.04 0.02 0.00 -0.01 0.01 0.03 -0.10 5 6 0.01 -0.01 0.09 -0.03 0.06 -0.05 0.03 0.00 -0.10 6 6 0.02 0.06 0.09 -0.09 0.13 -0.07 0.20 0.00 -0.03 7 1 0.13 -0.02 0.36 0.28 -0.13 0.36 0.11 0.03 0.30 8 1 -0.04 0.11 0.00 -0.03 0.21 -0.12 0.20 0.01 -0.03 9 1 -0.06 0.03 -0.10 0.04 0.14 -0.22 -0.06 -0.03 -0.14 10 6 0.09 -0.01 0.26 0.22 -0.05 0.19 0.06 0.01 0.18 11 6 -0.10 0.06 -0.30 0.02 -0.08 0.06 0.10 0.02 0.21 12 1 0.03 -0.02 0.16 -0.07 0.03 0.00 0.06 0.01 -0.12 13 1 0.04 0.09 0.14 -0.15 0.15 -0.05 0.35 0.03 0.03 14 1 -0.13 0.07 -0.38 -0.03 -0.10 0.09 0.17 0.02 0.30 15 8 -0.02 -0.10 0.09 0.06 0.10 -0.13 -0.15 -0.12 0.05 16 16 0.03 -0.05 -0.04 -0.11 -0.03 -0.02 -0.10 -0.08 -0.04 17 8 0.00 0.02 -0.10 0.01 -0.31 0.26 -0.10 0.25 0.05 18 1 0.11 -0.03 0.34 0.28 -0.03 0.22 0.06 -0.02 0.28 19 1 -0.13 0.08 -0.45 0.06 -0.12 0.08 0.12 0.03 0.37 4 5 6 A A A Frequencies -- 217.0805 288.5012 300.3960 Red. masses -- 6.8204 8.0495 3.0531 Frc consts -- 0.1894 0.3947 0.1623 IR Inten -- 19.7620 10.7133 2.0118 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.03 0.11 -0.08 -0.02 -0.02 0.06 0.02 0.03 2 6 0.00 0.02 0.06 -0.03 -0.04 -0.03 -0.03 -0.03 -0.04 3 6 -0.01 0.01 -0.04 0.02 -0.11 0.03 0.00 -0.02 -0.01 4 6 -0.04 0.00 -0.07 0.18 -0.08 0.10 0.04 -0.01 0.02 5 6 -0.07 0.04 -0.06 0.14 0.01 0.09 0.01 0.01 0.03 6 6 0.18 0.04 0.05 0.07 0.00 0.06 0.08 0.02 0.05 7 1 0.06 -0.07 0.04 0.15 -0.35 0.01 -0.16 0.34 0.16 8 1 0.47 0.04 0.23 -0.22 -0.03 -0.08 0.15 0.06 0.07 9 1 0.05 0.02 0.10 0.08 -0.01 -0.03 -0.05 -0.03 -0.06 10 6 0.06 -0.03 0.05 0.12 -0.19 -0.07 -0.19 0.11 0.08 11 6 -0.03 -0.10 0.08 0.16 0.06 -0.11 -0.04 -0.25 -0.04 12 1 -0.13 0.03 -0.10 0.01 0.00 0.02 -0.04 0.00 0.03 13 1 0.36 0.04 0.10 0.13 0.01 0.10 0.20 0.04 0.10 14 1 -0.09 -0.13 0.13 0.23 0.10 -0.16 -0.27 -0.33 0.01 15 8 -0.13 0.05 0.05 0.23 0.23 0.03 0.12 0.09 -0.07 16 16 -0.03 0.13 0.05 -0.20 -0.03 0.06 -0.02 -0.01 -0.03 17 8 -0.11 -0.29 -0.34 -0.29 0.11 -0.15 -0.01 0.05 0.02 18 1 0.13 -0.02 0.12 0.20 -0.11 -0.26 -0.41 0.03 0.10 19 1 0.04 -0.17 0.15 0.06 0.16 -0.22 0.09 -0.42 -0.16 7 8 9 A A A Frequencies -- 349.0527 362.3000 394.3631 Red. masses -- 3.9287 4.6306 2.7056 Frc consts -- 0.2820 0.3581 0.2479 IR Inten -- 8.4740 12.1403 5.3284 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.06 0.16 0.05 0.00 0.00 -0.07 -0.08 -0.02 2 6 -0.04 0.00 0.05 0.11 0.04 0.08 -0.08 0.01 0.04 3 6 -0.07 0.00 0.03 0.11 0.16 0.03 -0.06 0.11 0.10 4 6 -0.11 -0.02 0.05 0.02 0.13 0.01 -0.06 0.12 0.06 5 6 -0.10 -0.04 0.00 0.05 0.07 -0.03 0.03 0.05 -0.02 6 6 -0.06 0.02 0.02 -0.17 -0.02 -0.13 0.16 -0.03 0.03 7 1 0.04 -0.22 -0.03 0.08 0.15 -0.10 0.11 -0.33 -0.13 8 1 0.63 0.12 0.34 0.04 -0.04 0.01 -0.18 -0.16 -0.06 9 1 -0.14 -0.01 -0.04 0.05 0.03 0.05 -0.18 -0.04 0.08 10 6 0.04 -0.08 -0.02 0.11 0.16 -0.02 0.12 -0.03 -0.07 11 6 -0.09 0.12 0.03 -0.05 -0.11 0.00 -0.13 -0.07 0.02 12 1 -0.09 -0.05 0.06 0.21 0.10 0.00 0.09 0.08 -0.08 13 1 -0.05 0.02 0.03 -0.51 -0.10 -0.30 0.42 -0.02 0.08 14 1 0.03 0.17 -0.01 -0.29 -0.20 0.01 -0.37 -0.13 -0.05 15 8 0.12 0.04 -0.20 0.00 -0.07 -0.02 0.02 0.01 -0.01 16 16 0.01 -0.09 -0.03 -0.02 -0.14 0.11 0.00 -0.02 -0.05 17 8 0.00 0.08 0.00 -0.12 0.04 -0.12 0.03 0.00 0.04 18 1 0.16 -0.03 -0.05 0.14 0.17 -0.01 0.37 0.09 -0.20 19 1 -0.18 0.23 0.05 0.12 -0.32 -0.04 0.03 -0.26 0.04 10 11 12 A A A Frequencies -- 445.7156 470.3582 529.7340 Red. masses -- 3.3153 3.8539 3.1585 Frc consts -- 0.3880 0.5023 0.5222 IR Inten -- 15.1647 4.3078 20.8853 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.01 -0.01 -0.12 0.12 0.05 0.03 0.01 -0.18 2 6 0.04 -0.03 -0.06 -0.03 0.08 0.09 -0.05 0.09 -0.12 3 6 0.14 -0.01 0.21 0.01 -0.11 0.17 -0.03 0.02 -0.05 4 6 0.08 -0.03 0.21 0.05 -0.04 -0.05 -0.07 -0.04 0.13 5 6 -0.03 0.02 -0.02 -0.02 0.04 -0.14 0.00 -0.14 -0.04 6 6 -0.02 -0.04 -0.02 0.09 0.22 -0.07 0.05 -0.02 -0.05 7 1 0.08 0.09 0.19 -0.13 -0.04 -0.13 0.21 -0.04 0.58 8 1 0.28 0.06 0.05 -0.21 0.01 0.03 0.05 0.03 -0.17 9 1 -0.02 -0.03 -0.09 0.01 0.14 -0.06 -0.01 0.08 -0.05 10 6 0.00 0.05 -0.04 -0.08 -0.08 -0.01 -0.01 0.02 0.01 11 6 0.02 0.03 -0.04 0.07 -0.02 -0.02 -0.10 0.02 0.01 12 1 -0.03 0.04 -0.11 -0.05 -0.01 0.01 0.05 -0.12 -0.04 13 1 -0.06 -0.05 -0.04 0.32 0.22 -0.01 0.16 0.07 0.12 14 1 -0.08 0.12 -0.53 -0.02 0.06 -0.48 -0.09 0.04 -0.06 15 8 -0.12 -0.03 0.04 -0.05 -0.08 -0.13 0.06 -0.05 -0.03 16 16 -0.06 0.02 -0.10 0.04 -0.06 0.08 0.05 0.03 0.14 17 8 -0.02 -0.03 0.02 -0.01 0.02 -0.03 -0.01 0.02 -0.03 18 1 -0.24 0.09 -0.48 -0.13 -0.08 -0.06 -0.23 0.08 -0.51 19 1 0.06 0.01 0.21 0.18 -0.08 0.47 -0.14 0.06 -0.02 13 14 15 A A A Frequencies -- 560.0012 609.5705 615.3891 Red. masses -- 2.6961 2.2214 1.5998 Frc consts -- 0.4982 0.4863 0.3570 IR Inten -- 8.0587 10.7101 7.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.02 -0.07 -0.09 -0.03 0.12 0.02 0.02 -0.04 2 6 0.15 -0.02 -0.01 0.03 -0.12 0.01 -0.01 0.06 0.01 3 6 0.16 0.02 0.03 0.05 0.02 -0.03 0.01 -0.02 0.10 4 6 -0.10 -0.06 0.01 0.04 0.02 -0.01 0.03 -0.02 0.10 5 6 -0.11 -0.07 0.03 -0.07 0.09 0.00 0.03 -0.04 -0.03 6 6 0.07 -0.03 0.10 0.00 0.02 0.07 0.03 0.03 -0.06 7 1 -0.10 0.37 -0.36 0.23 0.00 0.44 -0.17 0.03 -0.39 8 1 -0.27 0.02 -0.17 -0.12 0.02 0.08 0.09 -0.02 0.00 9 1 0.17 -0.01 -0.02 0.05 -0.10 0.01 -0.02 0.06 0.00 10 6 0.05 0.11 -0.01 0.05 0.04 -0.01 -0.02 -0.01 0.00 11 6 -0.08 0.05 0.03 0.04 0.01 -0.01 0.00 -0.01 -0.01 12 1 -0.19 -0.08 0.00 0.00 0.07 0.11 0.07 -0.03 -0.02 13 1 0.32 0.04 0.26 0.22 -0.02 0.06 0.06 0.05 -0.01 14 1 0.08 0.13 -0.07 0.15 -0.06 0.38 0.11 -0.10 0.48 15 8 0.00 0.06 -0.08 -0.03 -0.10 -0.14 0.00 -0.09 -0.03 16 16 -0.01 -0.04 0.01 -0.01 0.03 0.01 -0.02 0.04 0.00 17 8 -0.03 0.00 -0.03 -0.02 0.00 0.00 -0.02 0.00 0.01 18 1 0.00 0.01 0.34 -0.14 0.09 -0.45 0.11 -0.05 0.29 19 1 -0.18 0.19 0.17 -0.05 0.07 -0.40 -0.15 0.08 -0.60 16 17 18 A A A Frequencies -- 629.4924 699.5175 752.7862 Red. masses -- 2.6782 3.4278 4.6445 Frc consts -- 0.6253 0.9882 1.5507 IR Inten -- 58.2911 41.9053 4.2500 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.02 0.04 0.02 0.01 0.00 0.00 0.05 2 6 0.04 0.06 0.08 0.13 0.15 0.23 0.06 0.07 0.15 3 6 0.00 -0.02 0.04 0.01 -0.02 0.02 -0.12 0.04 -0.34 4 6 -0.01 -0.03 0.01 -0.09 -0.03 -0.11 0.11 -0.07 0.35 5 6 -0.03 0.02 -0.04 0.08 -0.11 0.03 -0.02 0.03 -0.02 6 6 0.04 0.03 -0.06 0.06 0.02 -0.02 0.05 0.03 -0.02 7 1 0.10 -0.02 0.32 0.12 0.04 0.37 0.03 0.07 0.06 8 1 -0.11 -0.09 -0.04 -0.30 -0.21 -0.08 -0.31 -0.19 -0.05 9 1 0.02 0.06 0.02 0.25 0.12 0.34 0.19 0.05 0.26 10 6 -0.02 -0.02 0.00 -0.01 0.00 0.01 0.02 0.00 0.03 11 6 -0.01 0.00 0.00 -0.05 -0.01 0.02 0.02 0.00 -0.03 12 1 -0.20 0.04 -0.24 0.10 -0.14 0.12 -0.05 0.05 -0.11 13 1 0.02 0.02 -0.07 -0.27 0.02 -0.08 0.09 0.00 -0.06 14 1 0.17 -0.06 0.47 0.03 0.01 0.05 -0.09 0.07 -0.45 15 8 -0.12 0.19 0.08 0.09 -0.09 0.00 -0.08 -0.03 -0.07 16 16 0.04 -0.12 -0.02 -0.08 0.04 -0.10 -0.01 -0.02 -0.03 17 8 0.05 -0.01 -0.02 -0.04 -0.01 0.02 0.01 0.00 0.00 18 1 -0.19 0.02 -0.32 -0.24 0.02 -0.33 0.10 -0.07 0.41 19 1 -0.17 0.13 -0.46 -0.08 0.04 0.14 0.02 0.00 -0.01 19 20 21 A A A Frequencies -- 819.6524 841.1043 860.3251 Red. masses -- 2.2642 3.9864 1.9116 Frc consts -- 0.8962 1.6616 0.8336 IR Inten -- 11.3737 4.8959 7.3627 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.03 0.07 0.15 0.00 -0.19 -0.04 -0.02 -0.06 2 6 0.06 -0.13 -0.10 0.04 0.13 0.01 0.09 0.03 0.02 3 6 0.02 -0.08 0.00 -0.07 -0.04 0.06 0.02 -0.10 -0.03 4 6 -0.07 0.04 0.06 0.06 0.07 -0.04 -0.03 0.08 0.01 5 6 0.08 0.08 -0.02 -0.08 0.13 0.11 0.01 0.13 0.01 6 6 0.11 0.07 -0.01 0.03 -0.16 0.21 -0.08 -0.03 -0.03 7 1 -0.04 0.05 -0.02 -0.10 -0.27 -0.03 -0.01 0.15 0.05 8 1 -0.48 0.01 -0.20 -0.31 0.09 -0.41 0.39 0.10 0.11 9 1 0.07 -0.07 -0.23 0.04 0.11 0.09 0.34 0.06 0.12 10 6 -0.02 -0.08 0.00 -0.09 -0.08 0.03 -0.01 -0.11 -0.01 11 6 -0.12 0.04 0.04 0.09 0.03 -0.02 -0.06 0.06 0.03 12 1 0.14 0.10 -0.04 -0.03 0.15 0.08 0.22 0.17 0.02 13 1 -0.51 -0.09 -0.37 -0.43 -0.12 0.16 0.51 0.01 0.13 14 1 -0.21 0.01 0.07 -0.11 -0.06 0.05 -0.27 -0.02 0.07 15 8 0.00 0.00 0.00 -0.08 -0.01 -0.15 0.03 -0.02 0.03 16 16 0.00 0.01 0.01 0.01 -0.02 0.02 -0.01 -0.01 -0.01 17 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 18 1 -0.16 -0.15 0.08 0.03 -0.03 -0.04 -0.30 -0.22 0.07 19 1 -0.13 0.03 -0.01 0.24 -0.17 -0.07 0.05 -0.08 -0.02 22 23 24 A A A Frequencies -- 930.1070 947.7994 965.3779 Red. masses -- 1.7854 1.5816 1.5879 Frc consts -- 0.9100 0.8371 0.8719 IR Inten -- 7.6643 4.3808 1.9371 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 -0.03 -0.04 -0.02 0.01 -0.14 -0.01 -0.06 2 6 -0.07 0.07 0.00 -0.11 0.06 0.02 0.06 -0.03 0.01 3 6 0.02 0.00 0.00 0.04 0.00 -0.01 -0.01 0.00 -0.01 4 6 -0.02 -0.05 0.00 0.01 0.01 0.00 0.00 0.00 0.01 5 6 0.00 0.17 0.03 0.00 -0.05 0.01 0.03 -0.02 0.01 6 6 0.04 -0.03 0.02 0.05 -0.01 0.04 0.12 0.03 0.05 7 1 0.03 0.19 0.00 0.10 0.57 0.03 -0.03 -0.22 -0.01 8 1 0.16 -0.06 0.06 0.14 -0.09 0.12 0.64 0.18 0.26 9 1 -0.13 0.03 0.03 -0.25 0.02 -0.04 0.26 0.00 0.12 10 6 0.04 -0.01 -0.02 0.12 -0.05 -0.05 -0.04 0.03 0.02 11 6 -0.04 -0.13 -0.01 0.03 0.06 0.00 -0.01 0.01 0.01 12 1 0.13 0.16 0.07 -0.08 -0.06 -0.02 -0.03 -0.02 -0.01 13 1 -0.10 -0.16 -0.21 -0.30 -0.04 -0.06 -0.49 -0.03 -0.16 14 1 0.55 0.12 -0.12 -0.24 -0.06 0.06 -0.04 0.00 -0.01 15 8 0.02 -0.02 0.00 -0.02 0.01 -0.03 -0.03 0.01 -0.03 16 16 0.01 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 17 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 1 -0.13 -0.07 0.05 -0.42 -0.24 0.13 0.17 0.10 -0.06 19 1 -0.42 0.40 0.18 0.20 -0.18 -0.08 0.00 -0.01 -0.01 25 26 27 A A A Frequencies -- 1027.2320 1030.3085 1041.7729 Red. masses -- 3.5224 1.3595 1.3570 Frc consts -- 2.1899 0.8503 0.8677 IR Inten -- 105.0601 35.0846 108.4355 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 0.02 -0.07 0.04 0.01 0.00 0.01 -0.01 0.00 -0.01 3 6 -0.03 0.01 0.00 0.02 -0.01 0.05 0.00 0.00 -0.01 4 6 -0.01 0.05 -0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 5 6 0.29 -0.11 0.15 0.01 0.00 0.00 -0.02 0.01 0.01 6 6 -0.07 0.00 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 7 1 -0.01 0.11 -0.05 0.24 -0.09 0.61 -0.07 0.03 -0.19 8 1 0.09 0.07 0.03 0.02 0.00 0.01 -0.01 -0.04 -0.01 9 1 -0.17 -0.07 -0.10 -0.06 0.02 -0.10 0.03 -0.02 0.08 10 6 0.03 -0.03 0.01 -0.06 0.02 -0.15 0.02 0.00 0.04 11 6 -0.03 -0.07 0.02 0.01 -0.01 0.05 0.04 -0.02 0.15 12 1 0.52 0.07 -0.03 0.02 0.00 0.00 -0.06 -0.03 0.11 13 1 0.13 0.27 0.45 0.01 0.00 0.01 0.00 -0.01 -0.04 14 1 0.18 0.06 -0.15 -0.05 0.04 -0.20 -0.19 0.10 -0.62 15 8 -0.18 0.08 -0.15 0.00 0.00 0.00 0.01 0.00 0.01 16 16 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 -0.06 -0.06 0.24 -0.08 0.60 -0.07 0.03 -0.19 19 1 -0.20 0.16 0.04 -0.06 0.04 -0.20 -0.15 0.10 -0.63 28 29 30 A A A Frequencies -- 1069.4471 1076.8459 1086.2607 Red. masses -- 1.7450 4.1758 1.6198 Frc consts -- 1.1759 2.8530 1.1261 IR Inten -- 36.4409 178.9299 55.3779 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.09 -0.03 -0.04 0.02 0.02 0.03 -0.01 2 6 -0.03 -0.08 0.00 0.06 0.07 0.02 -0.06 -0.05 -0.02 3 6 0.01 0.00 0.01 0.03 -0.03 -0.04 -0.01 0.02 0.03 4 6 0.00 -0.02 0.01 -0.02 -0.03 0.00 0.01 0.03 0.00 5 6 -0.03 0.05 0.14 0.00 0.04 0.06 -0.01 -0.01 -0.07 6 6 0.03 0.07 -0.13 0.01 -0.03 -0.03 -0.02 0.03 0.03 7 1 0.03 0.01 0.05 -0.05 -0.19 -0.05 0.03 0.10 0.04 8 1 0.05 -0.33 0.00 0.09 -0.20 0.11 -0.07 0.27 -0.12 9 1 -0.04 -0.21 0.37 -0.23 0.21 -0.65 0.27 -0.21 0.75 10 6 0.00 0.00 -0.02 -0.04 0.01 0.04 0.02 -0.01 -0.02 11 6 0.00 0.02 -0.02 0.00 0.03 0.01 0.00 -0.02 0.00 12 1 -0.24 -0.19 0.70 -0.15 -0.01 0.05 0.00 0.06 -0.26 13 1 0.03 0.11 -0.05 0.17 -0.18 -0.22 -0.14 0.15 0.19 14 1 -0.05 -0.03 0.10 -0.13 -0.02 0.01 0.09 0.02 -0.02 15 8 -0.03 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 16 16 0.01 0.00 0.00 0.17 0.02 -0.05 0.06 -0.01 -0.02 17 8 -0.01 0.00 0.00 -0.34 -0.04 0.11 -0.12 -0.01 0.04 18 1 0.02 -0.01 0.06 0.10 0.08 -0.10 -0.05 -0.05 0.08 19 1 0.07 -0.05 0.10 0.06 -0.05 -0.02 -0.05 0.05 -0.01 31 32 33 A A A Frequencies -- 1115.3968 1146.6118 1192.4425 Red. masses -- 1.7674 1.1695 1.2257 Frc consts -- 1.2955 0.9059 1.0268 IR Inten -- 89.0313 1.9873 3.2987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.11 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 -0.11 0.10 -0.12 0.06 0.02 0.01 -0.01 0.01 0.01 3 6 0.04 -0.02 0.02 -0.05 0.03 0.02 0.04 -0.02 -0.02 4 6 -0.02 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.04 0.01 5 6 0.07 -0.03 0.04 0.07 -0.01 -0.03 -0.08 -0.03 -0.05 6 6 -0.01 -0.03 0.01 -0.02 -0.01 0.02 0.02 0.01 0.01 7 1 0.00 -0.01 0.00 0.00 0.05 0.01 0.00 -0.05 -0.01 8 1 -0.11 -0.08 0.05 -0.01 0.63 -0.17 -0.03 0.12 -0.04 9 1 0.72 0.24 0.21 -0.27 -0.13 0.13 -0.22 -0.10 0.12 10 6 -0.01 0.03 -0.01 0.01 -0.01 0.00 -0.01 0.02 0.01 11 6 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.00 12 1 0.08 -0.05 0.16 -0.25 -0.17 0.24 0.85 0.11 0.36 13 1 0.20 -0.28 -0.32 0.25 -0.29 -0.39 -0.01 -0.06 -0.09 14 1 -0.07 -0.02 0.03 -0.02 -0.01 0.01 -0.02 0.00 0.01 15 8 -0.05 0.03 -0.04 -0.01 0.00 -0.01 -0.01 0.04 0.01 16 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 17 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 18 1 0.13 0.07 0.02 -0.07 -0.04 0.02 0.06 0.04 -0.02 19 1 0.04 -0.04 0.00 0.01 -0.01 0.00 0.09 -0.08 -0.04 34 35 36 A A A Frequencies -- 1198.2866 1230.0084 1262.9638 Red. masses -- 1.9594 2.0920 1.8209 Frc consts -- 1.6577 1.8648 1.7113 IR Inten -- 21.0626 8.1194 42.6018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 -0.01 0.04 -0.01 0.04 0.02 -0.07 2 6 0.05 -0.02 -0.01 0.04 -0.03 -0.02 -0.13 -0.11 0.16 3 6 -0.11 0.06 0.04 -0.04 0.03 0.03 0.00 -0.01 0.00 4 6 0.07 0.17 0.02 0.02 0.08 -0.02 -0.02 -0.06 -0.01 5 6 -0.09 -0.09 -0.07 -0.14 -0.10 0.21 -0.02 0.03 0.04 6 6 0.02 -0.02 -0.01 0.04 0.05 -0.07 0.02 -0.01 -0.05 7 1 0.00 0.11 0.00 0.00 0.00 0.00 0.04 0.29 0.04 8 1 -0.01 0.03 -0.01 0.00 0.05 -0.02 -0.02 0.53 -0.22 9 1 0.41 0.23 -0.34 0.01 -0.05 0.06 0.41 0.28 -0.42 10 6 0.02 -0.05 -0.01 0.01 -0.02 -0.01 0.02 0.02 -0.01 11 6 0.01 -0.07 -0.02 0.03 -0.02 -0.01 0.01 0.02 0.00 12 1 0.04 -0.22 0.57 0.19 0.23 -0.59 0.06 0.06 -0.02 13 1 -0.08 0.03 0.06 0.22 -0.27 -0.51 0.00 0.02 -0.01 14 1 0.30 0.06 -0.05 0.20 0.05 -0.06 -0.07 -0.02 0.01 15 8 0.00 0.03 0.02 0.01 -0.02 -0.02 0.01 -0.01 0.01 16 16 0.01 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 17 8 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.21 -0.13 0.06 -0.12 -0.07 0.04 0.22 0.12 -0.08 19 1 -0.10 0.11 0.04 0.07 -0.06 0.00 0.04 -0.04 -0.01 37 38 39 A A A Frequencies -- 1311.3159 1313.6436 1330.6856 Red. masses -- 2.1586 2.4610 1.2077 Frc consts -- 2.1869 2.5021 1.2599 IR Inten -- 13.7367 7.5807 18.6974 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.13 -0.11 0.02 0.09 -0.08 -0.01 -0.01 0.02 2 6 0.03 -0.10 0.02 -0.10 -0.04 0.09 0.05 0.02 -0.04 3 6 -0.10 0.06 0.04 0.15 -0.10 -0.07 -0.07 -0.01 0.02 4 6 -0.04 -0.07 0.00 0.08 0.17 0.01 0.03 -0.01 -0.01 5 6 0.05 0.00 -0.08 -0.01 -0.08 -0.04 -0.02 -0.01 0.01 6 6 -0.07 0.03 0.16 -0.04 0.01 0.09 0.01 0.00 -0.01 7 1 0.02 0.29 0.04 0.00 -0.25 -0.02 -0.01 0.57 0.08 8 1 0.07 -0.62 0.14 0.01 -0.14 0.00 0.00 -0.04 0.02 9 1 0.16 0.00 -0.06 -0.12 -0.03 0.02 -0.07 -0.05 0.06 10 6 0.02 -0.02 -0.01 -0.02 0.01 0.01 -0.02 -0.05 0.00 11 6 0.00 0.01 0.00 0.00 -0.03 -0.01 0.04 -0.01 -0.01 12 1 0.10 0.00 0.00 -0.12 -0.11 0.05 0.07 0.03 -0.03 13 1 0.19 -0.29 -0.35 0.15 -0.26 -0.32 -0.01 0.02 0.02 14 1 0.16 0.05 -0.03 -0.35 -0.13 0.07 -0.39 -0.16 0.08 15 8 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 16 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 18 1 0.09 0.04 -0.04 0.01 0.00 0.00 0.46 0.17 -0.16 19 1 0.16 -0.21 -0.09 -0.39 0.47 0.18 -0.24 0.33 0.12 40 41 42 A A A Frequencies -- 1350.2024 1734.2682 1790.7843 Red. masses -- 1.4353 8.5863 9.7851 Frc consts -- 1.5416 15.2157 18.4885 IR Inten -- 48.4831 12.5808 9.0902 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.15 0.55 0.12 -0.01 -0.02 0.00 2 6 -0.01 0.03 0.00 0.01 -0.05 -0.01 -0.05 -0.02 0.02 3 6 0.07 -0.09 -0.04 0.00 0.02 0.00 0.37 0.53 -0.08 4 6 -0.01 0.11 0.02 -0.01 -0.01 0.00 -0.23 0.00 0.07 5 6 0.01 -0.02 -0.01 -0.02 0.04 0.00 0.01 -0.01 -0.01 6 6 0.00 0.00 0.00 0.17 -0.52 -0.21 0.00 0.01 0.00 7 1 -0.02 0.37 0.06 0.00 0.01 0.00 -0.26 0.01 0.10 8 1 -0.01 0.04 -0.01 -0.11 0.02 0.30 0.00 0.02 0.00 9 1 -0.16 -0.06 0.07 -0.07 -0.08 0.22 0.10 0.04 -0.05 10 6 -0.05 -0.04 0.01 0.00 -0.01 0.00 -0.29 -0.43 0.06 11 6 -0.07 0.00 0.02 0.01 0.00 0.00 0.20 -0.04 -0.06 12 1 -0.15 -0.06 0.04 -0.07 -0.09 0.19 -0.02 -0.03 -0.01 13 1 0.00 -0.01 0.00 -0.05 -0.22 0.22 0.00 0.01 -0.01 14 1 0.51 0.21 -0.10 0.00 0.00 0.00 -0.01 -0.12 -0.02 15 8 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 0.17 -0.16 0.00 -0.01 0.00 0.10 -0.25 -0.08 19 1 0.23 -0.34 -0.12 0.00 0.00 0.00 0.08 0.08 -0.01 43 44 45 A A A Frequencies -- 1805.0048 2706.3229 2720.0096 Red. masses -- 9.9164 1.0677 1.0706 Frc consts -- 19.0354 4.6075 4.6667 IR Inten -- 0.7749 56.4828 41.3709 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 0.01 2 6 -0.03 0.00 0.01 0.00 0.00 0.00 0.02 -0.06 -0.02 3 6 0.09 0.25 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.60 -0.20 -0.19 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.02 0.01 0.02 -0.07 -0.02 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 -0.09 0.00 0.03 0.01 0.00 0.00 0.17 0.01 -0.07 8 1 -0.01 0.01 0.01 -0.01 0.01 0.02 0.05 -0.03 -0.10 9 1 0.03 0.05 -0.01 -0.01 0.04 0.02 -0.28 0.85 0.30 10 6 -0.09 -0.16 0.02 0.00 0.00 0.00 -0.02 0.02 0.01 11 6 -0.48 0.13 0.15 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.02 -0.02 -0.26 0.91 0.27 0.01 -0.05 -0.01 13 1 0.00 -0.02 0.01 0.00 -0.05 0.03 0.00 0.02 -0.01 14 1 -0.09 0.26 0.07 0.03 -0.08 -0.02 0.01 -0.02 -0.01 15 8 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 -0.10 -0.01 0.00 0.00 0.00 0.06 -0.21 -0.05 19 1 -0.21 -0.19 0.03 -0.05 -0.03 0.01 -0.03 -0.02 0.00 46 47 48 A A A Frequencies -- 2723.8043 2728.9495 2756.4602 Red. masses -- 1.0942 1.0933 1.0729 Frc consts -- 4.7832 4.7973 4.8032 IR Inten -- 86.2864 70.7868 107.4512 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.06 2 6 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.01 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 -0.03 0.01 7 1 0.13 0.01 -0.05 0.64 0.05 -0.25 -0.02 0.00 0.01 8 1 -0.01 0.00 0.01 -0.02 0.01 0.04 -0.38 0.22 0.79 9 1 0.03 -0.09 -0.03 0.08 -0.25 -0.09 -0.03 0.09 0.03 10 6 -0.01 0.01 0.01 -0.06 0.04 0.03 0.00 0.00 0.00 11 6 0.03 0.08 0.01 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.02 -0.09 -0.03 -0.01 0.03 0.01 0.00 0.00 0.00 13 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.04 0.34 -0.22 14 1 0.22 -0.61 -0.16 -0.05 0.13 0.04 0.00 0.01 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.03 -0.11 -0.03 0.16 -0.59 -0.14 0.00 -0.01 0.00 19 1 -0.55 -0.43 0.07 0.11 0.08 -0.01 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2773.3444 2781.2673 2789.7619 Red. masses -- 1.0810 1.0554 1.0549 Frc consts -- 4.8986 4.8099 4.8372 IR Inten -- 153.5773 176.4716 145.1322 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 -0.06 0.04 0.00 -0.01 0.00 0.00 0.01 0.00 7 1 0.03 0.00 -0.01 0.29 0.00 -0.12 0.56 0.00 -0.22 8 1 0.16 -0.09 -0.34 0.01 -0.01 -0.02 -0.02 0.01 0.05 9 1 0.02 -0.06 -0.02 0.00 0.01 0.00 -0.01 0.04 0.01 10 6 0.00 0.00 0.00 -0.02 -0.03 0.00 -0.03 -0.05 0.01 11 6 -0.01 0.00 0.00 0.05 -0.02 -0.02 -0.03 0.01 0.01 12 1 -0.02 0.05 0.02 -0.01 0.03 0.01 0.01 -0.02 -0.01 13 1 0.08 0.76 -0.49 0.01 0.06 -0.04 -0.01 -0.06 0.04 14 1 0.02 -0.07 -0.02 -0.17 0.59 0.15 0.09 -0.31 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.01 0.03 0.01 -0.11 0.32 0.09 -0.21 0.58 0.16 19 1 0.06 0.05 -0.01 -0.45 -0.39 0.05 0.25 0.21 -0.03 ------------------- - 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 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 16 and mass 31.97207 Atom 17 has atomic number 8 and mass 15.99491 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1083.785161841.453562089.19069 X 0.99940 0.01032 -0.03310 Y -0.01007 0.99992 0.00784 Z 0.03318 -0.00750 0.99942 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.07992 0.04704 0.04146 Rotational constants (GHZ): 1.66522 0.98006 0.86385 Zero-point vibrational energy 353085.6 (Joules/Mol) 84.38948 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 88.49 165.04 249.00 312.33 415.09 (Kelvin) 432.20 502.21 521.27 567.40 641.28 676.74 762.17 805.72 877.03 885.41 905.70 1006.45 1083.09 1179.30 1210.16 1237.81 1338.21 1363.67 1388.96 1477.96 1482.38 1498.88 1538.69 1549.34 1562.88 1604.81 1649.72 1715.66 1724.06 1769.71 1817.12 1886.69 1890.04 1914.56 1942.64 2495.22 2576.54 2597.00 3893.79 3913.48 3918.94 3926.34 3965.93 3990.22 4001.62 4013.84 Zero-point correction= 0.134483 (Hartree/Particle) Thermal correction to Energy= 0.144078 Thermal correction to Enthalpy= 0.145022 Thermal correction to Gibbs Free Energy= 0.099697 Sum of electronic and zero-point Energies= 0.100395 Sum of electronic and thermal Energies= 0.109990 Sum of electronic and thermal Enthalpies= 0.110934 Sum of electronic and thermal Free Energies= 0.065609 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.410 37.983 95.395 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.812 Vibrational 88.633 32.021 24.318 Vibration 1 0.597 1.973 4.408 Vibration 2 0.608 1.937 3.188 Vibration 3 0.627 1.876 2.402 Vibration 4 0.646 1.815 1.983 Vibration 5 0.685 1.695 1.483 Vibration 6 0.693 1.673 1.415 Vibration 7 0.726 1.577 1.170 Vibration 8 0.736 1.550 1.112 Vibration 9 0.761 1.482 0.984 Vibration 10 0.805 1.370 0.809 Vibration 11 0.827 1.316 0.737 Vibration 12 0.885 1.184 0.588 Vibration 13 0.916 1.118 0.524 Vibration 14 0.969 1.012 0.433 Vibration 15 0.975 0.999 0.424 Q Log10(Q) Ln(Q) Total Bot 0.138925D-45 -45.857219 -105.590149 Total V=0 0.100144D+17 16.000627 36.842804 Vib (Bot) 0.222014D-59 -59.653620 -137.357537 Vib (Bot) 1 0.335685D+01 0.525932 1.211003 Vib (Bot) 2 0.178373D+01 0.251328 0.578705 Vib (Bot) 3 0.116329D+01 0.065687 0.151251 Vib (Bot) 4 0.912309D+00 -0.039858 -0.091777 Vib (Bot) 5 0.663392D+00 -0.178230 -0.410390 Vib (Bot) 6 0.632946D+00 -0.198633 -0.457370 Vib (Bot) 7 0.528897D+00 -0.276629 -0.636962 Vib (Bot) 8 0.505132D+00 -0.296595 -0.682935 Vib (Bot) 9 0.453817D+00 -0.343119 -0.790061 Vib (Bot) 10 0.386081D+00 -0.413322 -0.951709 Vib (Bot) 11 0.358500D+00 -0.445511 -1.025827 Vib (Bot) 12 0.301979D+00 -0.520023 -1.197398 Vib (Bot) 13 0.277539D+00 -0.556676 -1.281793 Vib (Bot) 14 0.242545D+00 -0.615208 -1.416569 Vib (Bot) 15 0.238795D+00 -0.621975 -1.432150 Vib (V=0) 0.160039D+03 2.204225 5.075416 Vib (V=0) 1 0.389388D+01 0.590383 1.359407 Vib (V=0) 2 0.235248D+01 0.371526 0.855470 Vib (V=0) 3 0.176619D+01 0.247038 0.568825 Vib (V=0) 4 0.154034D+01 0.187617 0.432003 Vib (V=0) 5 0.133072D+01 0.124085 0.285717 Vib (V=0) 6 0.130661D+01 0.116146 0.267436 Vib (V=0) 7 0.122783D+01 0.089137 0.205246 Vib (V=0) 8 0.121074D+01 0.083053 0.191236 Vib (V=0) 9 0.117524D+01 0.070127 0.161473 Vib (V=0) 10 0.113171D+01 0.053735 0.123730 Vib (V=0) 11 0.111524D+01 0.047369 0.109071 Vib (V=0) 12 0.108412D+01 0.035076 0.080765 Vib (V=0) 13 0.107186D+01 0.030140 0.069399 Vib (V=0) 14 0.105572D+01 0.023550 0.054226 Vib (V=0) 15 0.105410D+01 0.022880 0.052684 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.730950D+06 5.863887 13.502100 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003979 -0.000001501 -0.000006027 2 6 0.000001496 -0.000010931 -0.000009176 3 6 0.000004329 0.000006338 0.000003402 4 6 -0.000018096 0.000001990 -0.000002743 5 6 0.000017817 -0.000000661 0.000011830 6 6 -0.000005207 -0.000004138 0.000006172 7 1 -0.000001031 0.000000147 -0.000001170 8 1 -0.000000937 0.000002741 0.000005074 9 1 -0.000008013 0.000003643 -0.000000408 10 6 0.000004939 -0.000002741 0.000002292 11 6 -0.000000716 -0.000003704 -0.000006899 12 1 -0.000001289 0.000000525 0.000002220 13 1 0.000001384 0.000003328 -0.000006559 14 1 0.000001177 0.000000254 -0.000000037 15 8 -0.000005862 0.000000280 -0.000011179 16 16 0.000028663 0.000006388 0.000001130 17 8 -0.000022240 -0.000002644 0.000008768 18 1 -0.000002247 0.000001312 -0.000000216 19 1 0.000001855 -0.000000627 0.000003525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028663 RMS 0.000007389 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000023973 RMS 0.000003527 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 --- 0.00237 0.00776 0.01019 0.01109 0.01397 Eigenvalues --- 0.01811 0.01991 0.02063 0.02278 0.02932 Eigenvalues --- 0.03438 0.03847 0.04408 0.04495 0.04932 Eigenvalues --- 0.05570 0.05671 0.08165 0.08477 0.08556 Eigenvalues --- 0.08651 0.09526 0.09725 0.09957 0.10556 Eigenvalues --- 0.10639 0.10684 0.13682 0.14405 0.14870 Eigenvalues --- 0.15878 0.16367 0.19898 0.25076 0.25900 Eigenvalues --- 0.26171 0.26821 0.26904 0.27140 0.27828 Eigenvalues --- 0.28046 0.28222 0.30538 0.32659 0.34455 Eigenvalues --- 0.36093 0.43423 0.48664 0.64702 0.77176 Eigenvalues --- 0.78156 Angle between quadratic step and forces= 75.45 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025603 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82298 0.00000 0.00000 0.00000 0.00000 2.82298 R2 2.53824 0.00000 0.00000 -0.00001 -0.00001 2.53823 R3 2.04809 0.00001 0.00000 0.00002 0.00002 2.04811 R4 2.84729 0.00000 0.00000 0.00000 0.00000 2.84728 R5 2.08743 0.00001 0.00000 0.00003 0.00003 2.08746 R6 3.55450 -0.00001 0.00000 -0.00006 -0.00006 3.55444 R7 2.80692 0.00000 0.00000 0.00000 0.00000 2.80692 R8 2.52445 0.00000 0.00000 0.00000 0.00000 2.52445 R9 2.89138 -0.00001 0.00000 -0.00003 -0.00003 2.89135 R10 2.51879 0.00000 0.00000 0.00001 0.00001 2.51880 R11 2.84936 0.00000 0.00000 0.00000 0.00000 2.84936 R12 2.09383 0.00000 0.00000 0.00000 0.00000 2.09383 R13 2.73369 0.00001 0.00000 0.00005 0.00005 2.73373 R14 2.04079 -0.00001 0.00000 -0.00002 -0.00002 2.04077 R15 2.04234 0.00000 0.00000 0.00000 0.00000 2.04233 R16 2.04050 0.00000 0.00000 0.00001 0.00001 2.04051 R17 2.04359 0.00000 0.00000 0.00000 0.00000 2.04359 R18 2.04388 0.00000 0.00000 0.00000 0.00000 2.04388 R19 3.20671 0.00000 0.00000 0.00001 0.00001 3.20672 R20 2.75189 0.00002 0.00000 0.00006 0.00006 2.75194 A1 2.02700 0.00000 0.00000 -0.00001 -0.00001 2.02699 A2 2.06984 0.00000 0.00000 -0.00001 -0.00001 2.06983 A3 2.18565 0.00000 0.00000 0.00003 0.00003 2.18568 A4 1.94068 0.00000 0.00000 -0.00004 -0.00004 1.94064 A5 1.97861 0.00000 0.00000 -0.00001 -0.00001 1.97860 A6 1.82075 0.00000 0.00000 0.00004 0.00004 1.82079 A7 1.98300 0.00000 0.00000 0.00005 0.00005 1.98305 A8 1.79832 0.00000 0.00000 0.00007 0.00007 1.79839 A9 1.92664 0.00000 0.00000 -0.00010 -0.00010 1.92654 A10 1.96583 -0.00001 0.00000 -0.00005 -0.00005 1.96579 A11 2.13833 0.00000 0.00000 0.00003 0.00003 2.13835 A12 2.17896 0.00000 0.00000 0.00002 0.00002 2.17898 A13 1.95359 0.00001 0.00000 0.00006 0.00006 1.95365 A14 2.19296 0.00000 0.00000 0.00000 0.00000 2.19296 A15 2.13661 -0.00001 0.00000 -0.00005 -0.00005 2.13655 A16 1.89156 0.00000 0.00000 0.00008 0.00008 1.89165 A17 1.99793 0.00000 0.00000 0.00001 0.00001 1.99794 A18 1.85261 0.00000 0.00000 -0.00005 -0.00005 1.85256 A19 2.00658 0.00000 0.00000 -0.00004 -0.00004 2.00654 A20 1.90237 0.00000 0.00000 -0.00002 -0.00002 1.90235 A21 1.80287 0.00000 0.00000 0.00000 0.00000 1.80287 A22 2.00909 0.00000 0.00000 0.00000 0.00000 2.00909 A23 2.19462 0.00001 0.00000 0.00005 0.00005 2.19467 A24 2.07907 0.00000 0.00000 -0.00005 -0.00005 2.07902 A25 2.15425 0.00000 0.00000 0.00001 0.00001 2.15426 A26 2.15886 0.00000 0.00000 -0.00002 -0.00002 2.15884 A27 1.97005 0.00000 0.00000 0.00001 0.00001 1.97007 A28 2.15401 0.00000 0.00000 0.00001 0.00001 2.15403 A29 2.15697 0.00000 0.00000 0.00000 0.00000 2.15696 A30 1.97221 0.00000 0.00000 -0.00001 -0.00001 1.97219 A31 2.04361 -0.00001 0.00000 -0.00007 -0.00007 2.04353 A32 1.68744 0.00000 0.00000 0.00005 0.00005 1.68749 A33 1.86135 0.00000 0.00000 -0.00004 -0.00004 1.86131 A34 1.94737 0.00000 0.00000 0.00000 0.00000 1.94737 D1 -0.88447 0.00000 0.00000 -0.00012 -0.00012 -0.88459 D2 3.13915 0.00000 0.00000 -0.00014 -0.00014 3.13901 D3 1.04248 0.00000 0.00000 -0.00004 -0.00004 1.04244 D4 2.29505 0.00000 0.00000 -0.00014 -0.00014 2.29490 D5 0.03548 0.00000 0.00000 -0.00016 -0.00016 0.03532 D6 -2.06119 0.00000 0.00000 -0.00006 -0.00006 -2.06125 D7 0.00165 0.00000 0.00000 0.00002 0.00002 0.00167 D8 -3.10905 0.00000 0.00000 0.00003 0.00003 -3.10901 D9 3.10247 0.00000 0.00000 0.00005 0.00005 3.10252 D10 -0.00823 0.00000 0.00000 0.00006 0.00006 -0.00817 D11 0.78872 0.00000 0.00000 0.00032 0.00032 0.78904 D12 -2.36504 0.00000 0.00000 0.00036 0.00036 -2.36468 D13 3.04596 0.00000 0.00000 0.00031 0.00031 3.04627 D14 -0.10780 0.00000 0.00000 0.00035 0.00035 -0.10745 D15 -1.15259 0.00000 0.00000 0.00025 0.00025 -1.15234 D16 1.97684 0.00000 0.00000 0.00029 0.00029 1.97713 D17 -1.00788 0.00000 0.00000 0.00009 0.00009 -1.00780 D18 0.99799 0.00000 0.00000 0.00010 0.00010 0.99809 D19 1.02083 0.00000 0.00000 0.00008 0.00008 1.02091 D20 3.02671 0.00000 0.00000 0.00009 0.00009 3.02680 D21 -3.13912 0.00000 0.00000 0.00013 0.00013 -3.13900 D22 -1.13324 0.00000 0.00000 0.00013 0.00013 -1.13311 D23 0.10918 0.00000 0.00000 -0.00039 -0.00039 0.10879 D24 -3.02452 0.00000 0.00000 -0.00042 -0.00042 -3.02493 D25 -3.01991 0.00000 0.00000 -0.00043 -0.00043 -3.02035 D26 0.12958 0.00000 0.00000 -0.00046 -0.00046 0.12912 D27 -3.12988 0.00000 0.00000 -0.00001 -0.00001 -3.12989 D28 0.01959 0.00000 0.00000 -0.00006 -0.00006 0.01953 D29 -0.00197 0.00000 0.00000 0.00004 0.00004 -0.00194 D30 -3.13568 0.00000 0.00000 -0.00002 -0.00002 -3.13570 D31 -0.94741 0.00000 0.00000 0.00029 0.00029 -0.94712 D32 3.07056 0.00000 0.00000 0.00026 0.00026 3.07082 D33 1.09385 0.00000 0.00000 0.00029 0.00029 1.09414 D34 2.18658 0.00000 0.00000 0.00031 0.00031 2.18690 D35 -0.07864 0.00000 0.00000 0.00029 0.00029 -0.07835 D36 -2.05534 0.00000 0.00000 0.00031 0.00031 -2.05503 D37 -3.13978 0.00000 0.00000 0.00004 0.00004 -3.13974 D38 0.00096 0.00000 0.00000 0.00011 0.00011 0.00107 D39 0.01049 0.00000 0.00000 0.00001 0.00001 0.01050 D40 -3.13195 0.00000 0.00000 0.00008 0.00008 -3.13187 D41 0.91328 0.00000 0.00000 -0.00009 -0.00009 0.91319 D42 -2.25702 0.00000 0.00000 -0.00010 -0.00010 -2.25712 D43 -3.10950 0.00000 0.00000 -0.00004 -0.00004 -3.10953 D44 0.00339 0.00000 0.00000 -0.00005 -0.00005 0.00335 D45 -1.09571 0.00000 0.00000 -0.00007 -0.00007 -1.09579 D46 2.01718 0.00000 0.00000 -0.00008 -0.00008 2.01709 D47 -1.10924 0.00000 0.00000 0.00008 0.00008 -1.10916 D48 0.92477 0.00000 0.00000 0.00015 0.00015 0.92492 D49 3.06613 0.00000 0.00000 0.00009 0.00009 3.06622 D50 0.06842 0.00000 0.00000 -0.00015 -0.00015 0.06828 D51 -1.86691 0.00000 0.00000 -0.00012 -0.00012 -1.86703 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000256 0.001200 YES Predicted change in Energy=-6.728251D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3432 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0838 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5067 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1046 -DE/DX = 0.0 ! ! R6 R(2,16) 1.881 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4854 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3359 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5301 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3329 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5078 -DE/DX = 0.0 ! ! R12 R(5,12) 1.108 -DE/DX = 0.0 ! ! R13 R(5,15) 1.4466 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0799 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0808 -DE/DX = 0.0 ! ! R16 R(10,18) 1.0798 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0814 -DE/DX = 0.0 ! ! R18 R(11,19) 1.0816 -DE/DX = 0.0 ! ! R19 R(15,16) 1.6969 -DE/DX = 0.0 ! ! R20 R(16,17) 1.4562 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1385 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.5931 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2286 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.1929 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.3658 -DE/DX = 0.0 ! ! A6 A(1,2,16) 104.3213 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.6175 -DE/DX = 0.0 ! ! A8 A(3,2,16) 103.0361 -DE/DX = 0.0 ! ! A9 A(9,2,16) 110.3883 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.6339 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.517 -DE/DX = 0.0 ! ! A12 A(4,3,10) 124.845 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.9325 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.6475 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.4185 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.3787 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.4729 -DE/DX = 0.0 ! ! A18 A(4,5,15) 106.1466 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.9687 -DE/DX = 0.0 ! ! A20 A(6,5,15) 108.9975 -DE/DX = 0.0 ! ! A21 A(12,5,15) 103.297 -DE/DX = 0.0 ! ! A22 A(1,6,5) 115.1125 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.7426 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.1219 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.4293 -DE/DX = 0.0 ! ! A26 A(3,10,18) 123.6936 -DE/DX = 0.0 ! ! A27 A(7,10,18) 112.8758 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.4159 -DE/DX = 0.0 ! ! A29 A(4,11,19) 123.585 -DE/DX = 0.0 ! ! A30 A(14,11,19) 112.9991 -DE/DX = 0.0 ! ! A31 A(5,15,16) 117.0902 -DE/DX = 0.0 ! ! A32 A(2,16,15) 96.6832 -DE/DX = 0.0 ! ! A33 A(2,16,17) 106.6477 -DE/DX = 0.0 ! ! A34 A(15,16,17) 111.5758 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.6765 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) 179.8599 -DE/DX = 0.0 ! ! D3 D(6,1,2,16) 59.7296 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 131.4966 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 2.033 -DE/DX = 0.0 ! ! D6 D(8,1,2,16) -118.0973 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0946 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) -178.1354 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 177.7587 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.4713 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 45.1904 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -135.5067 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 174.5208 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -6.1763 -DE/DX = 0.0 ! ! D15 D(16,2,3,4) -66.0384 -DE/DX = 0.0 ! ! D16 D(16,2,3,10) 113.2645 -DE/DX = 0.0 ! ! D17 D(1,2,16,15) -57.7475 -DE/DX = 0.0 ! ! D18 D(1,2,16,17) 57.1809 -DE/DX = 0.0 ! ! D19 D(3,2,16,15) 58.4893 -DE/DX = 0.0 ! ! D20 D(3,2,16,17) 173.4177 -DE/DX = 0.0 ! ! D21 D(9,2,16,15) -179.8584 -DE/DX = 0.0 ! ! D22 D(9,2,16,17) -64.93 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 6.2555 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) -173.292 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -173.0282 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 7.4243 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) -179.3291 -DE/DX = 0.0 ! ! D28 D(2,3,10,18) 1.1227 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) -0.1131 -DE/DX = 0.0 ! ! D30 D(4,3,10,18) -179.6613 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -54.2824 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 175.9301 -DE/DX = 0.0 ! ! D33 D(3,4,5,15) 62.6732 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 125.282 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) -4.5055 -DE/DX = 0.0 ! ! D36 D(11,4,5,15) -117.7624 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.8962 -DE/DX = 0.0 ! ! D38 D(3,4,11,19) 0.0551 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.601 -DE/DX = 0.0 ! ! D40 D(5,4,11,19) -179.4476 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 52.3271 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -129.3175 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -178.161 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 0.1945 -DE/DX = 0.0 ! ! D45 D(15,5,6,1) -62.7798 -DE/DX = 0.0 ! ! D46 D(15,5,6,13) 115.5756 -DE/DX = 0.0 ! ! D47 D(4,5,15,16) -63.5548 -DE/DX = 0.0 ! ! D48 D(6,5,15,16) 52.9855 -DE/DX = 0.0 ! ! D49 D(12,5,15,16) 175.6762 -DE/DX = 0.0 ! ! D50 D(5,15,16,2) 3.9203 -DE/DX = 0.0 ! ! D51 D(5,15,16,17) -106.9661 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-148|Freq|RPM6|ZDO|C8H8O2S1|HZ4315|21-Mar-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.4607197998,-0.3413950315,1.70891973|C,-0. 2866439727,0.8702887402,0.8526943801|C,1.1148360428,0.9540600356,0.305 8477383|C,1.6003857379,-0.3458971045,-0.2239068715|C,0.501131747,-1.41 0180369,-0.2221981425|C,-0.0645268174,-1.5071609795,1.1721255836|H,2.8 174228498,2.170488525,-0.1002151483|H,-0.9210131426,-0.2261887566,2.68 33346309|H,-0.6290270096,1.8020223681,1.3372864939|C,1.8156898003,2.09 1302676,0.2976539949|C,2.8380262706,-0.5976120174,-0.6499041007|H,0.79 76239002,-2.3770247426,-0.6749497547|H,-0.1450780492,-2.4769804439,1.6 403446213|H,3.1525937202,-1.5595214609,-1.0310218841|O,-0.5286604668,- 0.9263402853,-1.1155574925|S,-1.3186020043,0.5103963477,-0.6781697615| O,-2.6758957121,0.2559110755,-0.2159868146|H,1.445990388,3.0256305124, 0.6929984397|H,3.6313661474,0.1375145407,-0.6513992124||Version=EM64W- G09RevD.01|State=1-A|HF=-0.0340881|RMSD=1.769e-009|RMSF=7.389e-006|Zer oPoint=0.1344832|Thermal=0.144078|Dipole=1.4287931,0.4421449,0.2618093 |DipoleDeriv=-0.1125724,-0.0133764,0.0149939,-0.0931207,0.2120146,-0.2 194217,0.0851993,-0.0672646,-0.0839905,-0.6391584,-0.0765531,-0.017466 4,0.0728766,-0.5204333,0.025876,-0.1365288,0.0097862,-0.6023989,0.4810 578,-0.0104972,-0.0086766,-0.1483738,0.111071,0.0467169,-0.2672436,-0. 1030592,0.0909044,-0.1828775,0.0610009,0.014674,0.0586641,0.113315,0.0 193276,0.0795996,0.0251734,-0.1037071,0.7901087,-0.0328163,0.1357888,0 .1998836,-0.1081012,-0.230227,0.3161914,-0.140598,0.4223267,-0.4080475 ,0.0648975,0.0070918,-0.0140302,-0.469076,0.1435686,-0.0254204,-0.0375 081,-0.2859871,0.2526999,0.1412278,0.025324,0.0131683,0.1275762,-0.022 2688,-0.0194427,-0.0748703,0.1785738,0.1733932,-0.018382,-0.0580129,0. 0005922,0.065818,0.0264456,-0.0554357,0.052235,0.2782321,0.1040128,-0. 0471925,-0.0506996,-0.0185389,0.2394751,0.1038319,-0.005088,0.0458205, 0.1785787,-0.5363925,-0.0710194,-0.0222725,-0.0625926,-0.5678849,-0.02 83245,0.0412836,0.0369109,-0.4400075,-0.4585554,0.046772,0.0291371,-0. 0175354,-0.4046325,-0.0021127,0.0011083,-0.0194019,-0.370611,0.0147893 ,0.0008988,-0.0192617,-0.0274572,0.2086269,0.0558964,-0.0603855,0.1383 983,0.0929586,0.1634592,0.0177227,0.0150162,0.0109745,0.3074671,-0.080 7175,0.0434611,-0.1064441,0.1418255,0.1750337,-0.0489225,-0.0135245,-0 .1356557,0.2574866,0.0554298,-0.0441941,0.0384057,0.1870879,-1.0191683 ,0.3042307,0.01007,0.2951527,-0.6549482,-0.0362148,-0.1983296,0.081297 ,-0.6584433,2.0747638,-0.4466801,0.2625773,-0.0038178,1.2205066,0.1686 646,-0.2524686,0.1076839,1.133438,-1.2564269,0.2182366,-0.3114239,-0.2 74479,-0.5417448,-0.0133558,0.4530777,-0.0251621,-0.5270835,0.1261414, -0.075399,0.0004729,0.0309811,0.3164842,0.0421071,0.0262184,0.0614751, 0.1889844,0.2577542,-0.0141983,-0.0138296,0.1132831,0.0870191,-0.05522 56,0.0183975,-0.0228814,0.1793032|Polar=118.3846421,-5.8640704,104.436 3029,-7.3010935,14.010054,60.0748706|HyperPolar=161.0519105,87.9481631 ,9.7291904,1.0550166,-83.540848,-48.3826629,71.3976838,-16.9074549,-44 .5354706,-20.1922876|PG=C01 [X(C8H8O2S1)]|NImag=0||0.25309452,-0.13331 942,0.73088649,-0.17815715,0.10789233,0.51946910,-0.05826589,-0.016936 00,0.01744423,0.40802262,-0.01722495,-0.17095606,0.09844366,-0.0152373 9,0.51478914,0.01450088,0.06275508,-0.11447409,-0.10489622,-0.01428505 ,0.34214359,-0.01202304,-0.01965149,0.01588555,-0.19099092,0.00187316, 0.06380766,0.57850888,-0.02195796,-0.00674868,0.01369303,-0.00511102,- 0.05462502,0.00507753,0.21558326,0.81047758,0.02048045,0.01736557,-0.0 1238657,0.04816230,-0.00133435,-0.07437925,-0.11614600,0.07188257,0.22 307087,-0.00349633,0.00081702,0.00359103,-0.02414096,0.02320373,0.0182 7576,-0.07358126,0.04536004,0.01563531,0.85513215,0.00066588,-0.000165 77,-0.00063273,0.01572137,-0.00448969,-0.01000255,0.05764951,-0.192120 37,-0.05540117,-0.06337091,0.49497728,0.00420495,0.00069176,-0.0037076 8,0.01729312,-0.01241891,-0.00188656,0.01835536,-0.05002579,-0.0887651 8,-0.21768758,0.11640473,0.26388473,-0.00369805,0.00844484,0.02176956, -0.00910606,0.00187440,-0.00334759,0.00855466,-0.01062722,-0.00454830, -0.10875728,-0.06736614,0.00446006,0.41121008,0.01289942,0.00179858,-0 .02787870,0.00115040,-0.00783419,-0.00211734,-0.01535760,-0.04043953,- 0.00979457,-0.07247718,-0.13065276,0.00160687,-0.01063392,0.48623392,0 .02076005,-0.03776586,-0.03249581,-0.00310020,0.00090508,-0.01443724,- 0.00287147,-0.01079006,0.00526254,0.00377399,-0.00025786,-0.05333778,- 0.05216694,0.05069195,0.44720406,-0.10531754,0.12291623,0.06595025,0.0 0782239,0.00705054,-0.00715361,-0.00145651,-0.00193215,0.00217168,-0.0 1699919,-0.01314071,0.02232407,-0.08610756,0.00054307,0.05642902,0.237 17277,0.13636819,-0.44279868,-0.18931358,0.00865292,-0.06224616,0.0149 9220,-0.00151581,-0.00536971,0.00012617,-0.01637190,-0.00407351,0.0165 8609,-0.00524135,-0.06051625,0.02173558,-0.12107422,0.77519650,0.06211 493,-0.16094829,-0.14653821,-0.00199809,0.00869237,0.01663793,0.001058 01,0.00102321,-0.00143261,0.01852157,0.01429637,-0.00996862,0.06477840 ,-0.00366606,-0.18201713,-0.15027410,0.08129684,0.48835435,-0.00046696 ,-0.00030785,0.00013842,0.00138078,-0.00170968,0.00236861,-0.02634067, -0.01672559,0.00971524,-0.00069464,-0.00066476,-0.00146911,0.00006812, 0.00015370,0.00009628,-0.00012035,0.00017478,-0.00002177,0.23637245,-0 .00003143,0.00025656,-0.00008345,-0.00209274,-0.00155343,-0.00138848,- 0.03016239,-0.00793277,0.00883521,-0.00024238,-0.00092294,0.00076286,- 0.00054893,0.00000440,0.00000791,0.00020657,-0.00005389,-0.00007451,0. 02537458,0.04684806,-0.00102525,-0.00041029,0.00039545,0.00260324,-0.0 0164810,0.00616864,0.00575372,0.00356100,0.00403031,-0.00137598,0.0009 6791,-0.00274656,0.00007830,-0.00017570,0.00027887,-0.00011628,-0.0000 1056,0.00009094,-0.08326108,-0.00419424,0.05530345,-0.07487785,0.00940 216,0.06870580,0.00357505,-0.00368854,0.01035261,-0.00015739,0.0004594 8,-0.00003782,0.00004846,-0.00000342,-0.00084953,0.00681593,0.00127409 ,0.00384411,-0.00107254,0.00724238,0.01281295,-0.00000364,-0.00001204, 0.00005918,0.06742129,0.00780844,-0.03461791,-0.01867195,-0.00872122,- 0.00502401,0.02378860,0.00066565,-0.00115794,0.00084242,-0.00002974,-0 .00006030,-0.00010959,0.00184599,-0.00214037,-0.00033124,0.01422559,-0 .00924911,-0.02697803,0.00001183,-0.00001578,-0.00013229,-0.01442943,0 .05322331,0.06831011,-0.01821852,-0.18746779,0.01145139,0.00987644,-0. 02098377,-0.00029736,0.00102925,-0.00063023,-0.00005208,0.00004002,0.0 0005164,0.00357379,0.00003693,-0.00009915,0.01195288,-0.01388513,-0.01 704459,0.00008979,0.00002521,0.00007023,-0.09425996,0.02146250,0.22559 929,0.00378655,0.00159611,-0.00044814,-0.05084599,0.04389421,0.0233053 1,-0.01922031,0.02033525,0.01756038,-0.00241416,-0.00015953,0.00119663 ,-0.00014885,0.00024952,0.00008973,0.00055469,-0.00031641,0.00051121,- 0.00004336,0.00013415,-0.00003682,0.00030181,-0.00041408,-0.00000861,0 .06704950,0.00550795,-0.03580488,0.00015057,0.04726920,-0.16127023,-0. 06520226,0.00938977,0.00032943,-0.00500010,-0.00062250,0.00006935,0.00 016217,0.00033179,0.00015240,-0.00024150,-0.00046098,-0.00156129,0.001 49585,0.00007067,-0.00004419,-0.00002924,-0.00008821,-0.00009338,0.000 45892,-0.05686307,0.20399535,-0.00258900,0.01222816,0.00681281,0.02672 971,-0.06968255,-0.06887880,0.01278087,-0.00926468,-0.00474472,0.00086 132,-0.00012081,0.00014468,0.00015463,0.00039062,0.00054242,0.00071394 ,0.00198831,-0.00123991,0.00008675,-0.00008056,0.00002444,-0.00022331, 0.00090300,0.00033719,-0.03450492,0.07990606,0.08550124,-0.00221876,0. 00178345,0.00011130,-0.03820779,-0.03119227,0.00987916,-0.20948776,-0. 23302468,0.00519591,0.01113594,-0.00502932,-0.00377985,-0.00231896,0.0 0054002,0.00064089,0.00096779,-0.00068347,-0.00033702,-0.19904484,-0.0 0976502,0.06365166,0.00010722,-0.00038582,0.00011456,-0.00130507,-0.00 025454,0.00033807,0.50056389,0.00002796,0.00068546,0.00028202,-0.02450 102,-0.00625888,0.00551193,-0.23669592,-0.44617357,0.00139343,-0.00344 482,-0.05291749,-0.01282402,0.00216390,-0.00179882,-0.00082400,-0.0001 1814,-0.00008291,-0.00001876,-0.01157504,-0.03497054,0.00653277,0.0000 7983,-0.00014114,-0.00015939,-0.00008125,-0.00040105,0.00013282,0.2164 7428,0.72214838,0.00082417,-0.00020965,0.00007083,0.01380998,0.0094977 2,0.00413027,0.00365974,0.00020707,-0.05801192,-0.00314922,-0.01288263 ,0.00331848,0.00133910,-0.00084665,-0.00051139,-0.00034056,0.00033501, 0.00031719,0.06273290,0.00561012,-0.06605899,-0.00011638,-0.00002184,- 0.00015108,0.00040462,0.00002029,-0.00048407,-0.10189792,0.05956620,0. 18465688,0.00013476,-0.00006406,0.00003343,-0.00011388,0.00078786,0.00 054401,-0.01962869,0.03001519,0.01575593,-0.52951548,0.08992759,0.1608 0140,-0.04171750,-0.01193634,0.00970148,-0.00134517,-0.00157116,-0.000 28160,-0.00029244,-0.00014250,0.00005152,0.00019763,0.00004993,-0.0001 3385,-0.00014187,-0.00013539,-0.00004729,-0.00203302,-0.00228387,0.000 43986,0.78156606,-0.00011105,-0.00043046,0.00038049,0.00223627,-0.0020 9663,-0.00119525,0.02749049,-0.01504321,-0.01320189,0.09374242,-0.0838 0827,-0.03470176,-0.01738785,0.00247960,0.00573140,-0.00169204,-0.0007 7048,0.00029072,0.00005920,-0.00091590,-0.00005156,0.00009399,0.000074 11,-0.00009585,0.00045509,0.00006390,-0.00005734,0.00311675,-0.0033372 1,-0.00194715,-0.05702205,0.41591965,-0.00001061,-0.00008201,0.0000456 7,0.00105665,-0.00100025,0.00027020,0.01513819,-0.01514127,-0.00395495 ,0.16120763,-0.03356059,-0.11186046,0.00800885,0.00271800,0.00430900,0 .00019231,-0.00004043,0.00010909,0.00011630,-0.00015289,-0.00016228,-0 .00004737,0.00000721,-0.00000519,0.00013726,0.00005212,-0.00006111,0.0 0171828,-0.00011735,0.00042914,-0.20101660,0.10286573,0.21692845,0.000 21024,-0.00021090,0.00114692,0.00061701,-0.00053683,0.00041440,-0.0020 8767,-0.00146533,0.00032202,0.00183751,-0.01837879,-0.00588906,-0.0426 9740,0.03709936,0.02000257,-0.00176089,0.00897983,0.01173525,0.0000651 0,0.00006764,-0.00004703,-0.00026515,0.00010768,-0.00000932,-0.0001209 7,-0.00001873,-0.00014415,0.00032044,-0.00062620,-0.00023722,-0.000808 49,-0.00094710,-0.00008254,0.06499910,-0.00033614,-0.00032389,0.000715 91,-0.00008868,0.00057564,-0.00008495,-0.00146749,-0.00097572,0.000078 25,-0.00673812,-0.02756190,-0.00919216,0.03819941,-0.16423982,-0.06399 481,0.00339466,-0.00016559,-0.00730930,-0.00000446,-0.00000085,-0.0000 0272,0.00003759,0.00015589,-0.00014401,0.00002757,-0.00006532,0.000031 24,0.00021920,-0.00017903,-0.00012139,-0.00040038,-0.00061493,-0.00005 335,-0.05324661,0.21354533,0.00144947,0.00057790,-0.00261721,0.0003709 4,-0.00043276,0.00061131,0.00005544,0.00011116,0.00028289,-0.00122805, -0.00432506,0.00285004,0.02051882,-0.06417777,-0.06278348,0.01275274,- 0.02029677,-0.02136874,-0.00003055,-0.00000554,0.00000510,0.00003761,- 0.00044789,-0.00017081,-0.00007973,-0.00002775,-0.00015126,0.00008152, 0.00004455,-0.00003089,-0.00004504,-0.00001907,-0.00009237,-0.02337211 ,0.07453631,0.08066104,0.00492889,0.00949474,-0.00169586,0.00583034,0. 00165719,0.00326029,-0.00004084,0.00055966,-0.00056274,-0.00048866,-0. 00059681,0.00028309,0.00504388,-0.00797643,0.01103242,-0.04021903,-0.0 1431559,0.00302048,0.00003009,-0.00001833,0.00007529,-0.00158805,0.000 01832,-0.00081557,-0.00002456,0.00017889,-0.00016640,0.00005582,0.0000 6472,-0.00004185,-0.00003180,0.00014581,-0.00012489,0.00007811,-0.0000 8444,0.00026982,0.02755262,0.00369935,-0.04083568,0.00546872,0.0014616 3,-0.00127311,-0.00100395,-0.00009558,0.00022240,-0.00004976,0.0002147 2,-0.00017139,-0.00035031,-0.00269143,-0.00332835,0.01091183,-0.013441 78,-0.18748206,0.07384229,-0.00005407,-0.00001258,0.00004511,0.0001804 6,-0.00024908,-0.00084479,-0.00003023,-0.00038271,0.00023624,0.0001980 5,0.00012493,-0.00006223,0.00026841,-0.00002233,0.00000309,0.00008188, 0.00080789,-0.00022470,0.01087725,0.23262934,0.00011671,-0.00690940,0. 00727558,0.00313266,-0.00142702,0.00143998,0.00022016,0.00004854,-0.00 036192,0.00059146,-0.00035571,-0.00182448,0.00960724,0.02222438,-0.019 75910,0.00362773,0.07417948,-0.07103388,0.00005687,-0.00002183,0.00000 111,-0.00087502,-0.00055977,0.00027024,-0.00005874,-0.00001269,0.00017 389,-0.00016402,0.00000027,0.00005733,0.00024723,0.00030641,0.00002617 ,0.00024132,0.00019953,-0.00042366,-0.01619660,-0.08770884,0.08615950, 0.00003279,0.00012317,-0.00010492,-0.00034993,0.00035172,0.00005876,-0 .00159976,-0.00056567,0.00280387,-0.01904994,0.02941497,0.01614325,-0. 00183603,0.00068182,-0.00040905,0.00030458,0.00009069,-0.00012442,0.00 003492,0.00008015,0.00008767,-0.00002831,-0.00001188,0.00005369,-0.000 08374,0.00001482,0.00003433,0.00010765,-0.00028557,-0.00020265,-0.0493 3955,0.04702557,0.01643175,-0.00062835,-0.00051914,0.00011963,-0.00001 364,-0.00005145,-0.00002127,0.06797089,-0.00004358,-0.00004088,0.00001 161,-0.00028683,-0.00005986,0.00010782,0.00032095,-0.00005235,-0.00269 694,0.01423233,-0.00962510,-0.00890824,0.00112117,0.00091954,0.0010684 5,-0.00041101,-0.00044695,0.00007095,-0.00032154,0.00003062,0.00002685 ,0.00006424,0.00001156,-0.00004058,0.00002015,-0.00001661,-0.00003308, 0.00000629,0.00042044,0.00016705,0.04994413,-0.18715853,-0.05835785,-0 .00029932,0.00033116,0.00018412,-0.00004563,0.00018004,0.00003591,-0.0 6255132,0.21679618,0.00001430,0.00007136,0.00000236,-0.00034861,0.0000 9083,-0.00034585,0.00315635,-0.00250692,0.00733840,0.01174618,-0.01311 225,-0.00054189,0.00048551,0.00110398,-0.00275152,0.00019906,0.0001360 3,-0.00018458,0.00003051,-0.00008290,0.00031608,0.00002289,0.00000748, -0.00002440,0.00000378,-0.00000806,-0.00000645,-0.00005675,0.00012783, -0.00033614,0.01730674,-0.05761184,-0.06402153,0.00012719,0.00012995,0 .00024890,0.00008590,0.00001790,-0.00002308,-0.03204139,0.07675545,0.0 5429377,0.00088762,0.01043229,-0.00104963,0.01103940,-0.00685847,0.009 73529,-0.00459956,0.00052155,0.00245198,-0.04786182,-0.00497951,-0.026 57394,-0.11416985,0.03693715,-0.06685598,0.00891598,-0.00065459,-0.022 89533,-0.00008787,0.00042890,0.00005246,-0.00115801,-0.00048991,0.0000 8492,-0.00042331,-0.00043844,-0.00129805,0.00185382,-0.00102541,-0.000 79079,-0.00238505,-0.00355678,-0.00048672,-0.01815623,0.01971755,-0.00 920886,-0.00154463,-0.00059787,-0.00099424,0.00039233,-0.00047596,-0.0 0125109,0.23042023,-0.00033423,-0.01174914,0.00229545,-0.00510019,-0.0 0721746,-0.02183414,0.00290020,-0.00160366,-0.00312403,-0.00493425,0.0 0621991,-0.00377444,0.02667113,-0.04542303,0.00214168,-0.00055713,0.00 586022,0.02523859,0.00033696,-0.00019958,0.00003463,0.00063147,0.00030 959,-0.00039334,-0.00109173,0.00052452,-0.00042152,-0.00134603,0.00044 662,0.00033783,-0.00089810,0.00146092,0.00087778,0.02744910,-0.0200350 6,0.01349624,0.00037938,0.00004242,0.00063948,-0.00034784,-0.00026741, 0.00000703,-0.10671454,0.17085346,0.00083409,0.00179643,-0.00227484,0. 00423605,-0.02085265,-0.00235504,-0.00115078,-0.00035217,-0.00009588,- 0.02409976,-0.00562078,-0.00527287,-0.07815558,0.02442140,-0.11555220, -0.01881290,0.01425796,-0.04865596,0.00014766,0.00007569,-0.00027554,0 .00100041,0.00005549,0.00156181,-0.00216698,0.00026686,-0.00260496,-0. 00005026,-0.00053905,0.00046675,-0.00030576,-0.00111109,0.00007996,-0. 00116414,0.00426204,0.00525802,0.00144716,-0.00077244,-0.00148771,0.00 002662,-0.00020392,-0.00051585,0.10673326,0.01297939,0.21850614,-0.001 68948,0.00839899,-0.01376657,-0.04059499,0.00320808,-0.03443684,-0.033 39674,-0.00741296,-0.00991169,-0.00225961,0.00047260,0.00087790,-0.021 20400,0.02480020,-0.00850392,-0.00086078,-0.00097833,0.00176996,-0.000 82057,-0.00034957,0.00107790,0.00125525,-0.00026702,-0.00081805,0.0052 7951,-0.00544189,-0.00351021,0.00033174,0.00260815,-0.00065677,0.00144 697,-0.00020753,-0.00045636,-0.00079319,0.00163921,-0.00032537,0.00076 551,0.00082997,-0.00012565,-0.00034205,0.00075073,0.00032992,-0.045832 61,0.05765914,0.00822265,0.52659024,0.00583799,0.01248945,0.00606457,0 .00863415,-0.03139638,0.00920394,-0.01163213,0.00177294,0.00158221,-0. 00317486,0.00172724,-0.00336252,0.03503009,-0.03764676,0.02444451,0.00 328138,-0.00788196,-0.00826137,-0.00047427,0.00024510,0.00011166,-0.00 104478,-0.00095798,0.00082935,-0.00733098,-0.00579806,-0.01674706,0.00 209637,-0.00049633,-0.00055973,-0.00063652,-0.00227741,-0.00054831,0.0 0261465,-0.00096251,0.00168830,0.00011504,0.00007605,-0.00058039,0.000 27385,0.00011096,-0.00014990,0.04536718,-0.09593694,-0.02018993,-0.011 44560,0.19647048,-0.01161863,0.01871839,-0.03141804,-0.02263801,0.0017 8454,-0.08126134,-0.01498825,-0.00281108,0.00429168,-0.00145323,0.0016 7805,-0.00153884,0.00242498,0.00833439,0.02302679,0.00212794,-0.001112 08,-0.00599508,-0.00026844,0.00028384,0.00007645,-0.00119492,0.0003641 3,-0.00130755,-0.00758347,-0.01173400,-0.01511993,0.00233580,0.0006380 4,-0.00193020,-0.00021275,-0.00115843,-0.00075211,-0.00361030,0.000906 04,-0.00282075,0.00000625,0.00044827,-0.00050207,0.00025180,0.00001185 ,0.00006207,0.00137912,-0.02091236,-0.05173743,-0.06669457,-0.02968868 ,0.23917544,-0.00113645,-0.00285060,0.00038698,-0.02510012,-0.00729020 ,-0.00552975,0.00218887,-0.00061270,-0.00452914,-0.00042089,0.00027393 ,0.00024040,0.00180097,0.00246239,0.00487470,-0.00011458,0.00145846,-0 .00042561,0.00072904,-0.00009724,-0.00010299,-0.00059320,0.00003072,0. 00074491,-0.00162935,0.00210121,0.00048516,-0.00158708,-0.00121746,0.0 0107590,-0.00064862,0.00005281,0.00028341,-0.00081945,-0.00034132,-0.0 0132582,-0.00033575,-0.00078504,0.00048836,0.00018987,-0.00027233,-0.0 0023323,-0.01770699,0.00507386,0.00340672,-0.38757521,-0.06693147,0.12 180422,0.43273012,0.00042474,-0.00162689,0.00129659,-0.00766729,0.0018 6282,-0.00495988,0.00065359,-0.00000681,-0.00081922,0.00036757,0.00000 414,0.00023723,-0.00059512,0.00268027,-0.00082764,0.00054200,0.0011548 4,0.00110859,0.00016857,-0.00003778,0.00002140,-0.00005793,-0.00010865 ,-0.00009758,0.00024176,0.00010193,0.00026755,-0.00045735,-0.00005524, 0.00009177,-0.00009042,0.00030381,0.00009208,-0.00069025,-0.00002456,- 0.00061484,-0.00040651,-0.00018287,-0.00002385,0.00001228,-0.00014536, -0.00003893,0.01211054,-0.00332649,-0.00888122,-0.07262753,-0.02950442 ,0.03454826,0.06790765,0.02879322,-0.00057296,0.00245227,-0.00058360,- 0.01188083,-0.00686416,0.01080089,-0.00382595,-0.00059182,-0.00157828, 0.00032668,-0.00033374,0.00025480,-0.00057699,-0.00025211,-0.00347992, -0.00081222,-0.00051065,-0.00002772,-0.00013962,-0.00008535,0.00022337 ,0.00066988,-0.00030273,-0.00006782,0.00139049,-0.00048832,-0.00055130 ,0.00003756,0.00053122,0.00013979,0.00025230,0.00002799,0.00007232,0.0 0049682,0.00001727,0.00055051,0.00012265,0.00004882,-0.00009903,-0.000 08022,0.00009894,0.00002155,0.00848560,-0.00786401,0.00471225,0.127738 85,0.03576378,-0.07314437,-0.12157954,-0.02140891,0.06308008,0.0001120 5,-0.00000482,0.00005634,-0.00096560,0.00005509,-0.00101183,0.00694084 ,-0.01437847,-0.00418329,0.00042506,-0.00149599,0.00314789,0.00031486, -0.00005790,-0.00006014,-0.00008724,0.00002192,-0.00000430,-0.01127817 ,0.01662548,0.01249609,0.00002925,-0.00001639,-0.00003350,-0.00060265, -0.00058957,0.00026550,-0.05864938,0.06036283,0.02299198,0.00005601,-0 .00001073,-0.00014890,-0.00008413,-0.00003509,-0.00002362,0.00001648,- 0.00000198,0.00001866,-0.00006008,0.00020051,-0.00018392,-0.00038649,0 .00015393,-0.00021102,0.00038289,-0.00061524,-0.00012920,-0.00027274,0 .00006882,0.00005623,0.06414333,0.00010747,-0.00019093,-0.00004079,0.0 0068533,-0.00073263,0.00060211,-0.00046144,-0.04126095,-0.01157997,-0. 00213706,-0.00164419,-0.00178953,0.00010787,-0.00039525,-0.00020508,-0 .00001094,0.00018764,-0.00002746,0.00528050,-0.00053962,-0.00452643,-0 .00006586,0.00007554,0.00006062,-0.00068501,0.00016758,0.00032304,0.05 751526,-0.17632908,-0.05898995,-0.00021605,0.00037849,0.00022271,-0.00 002555,-0.00006997,-0.00001136,-0.00001993,-0.00007006,0.00004241,0.00 005960,-0.00023391,0.00006290,0.00010071,0.00025161,0.00028976,-0.0012 2730,-0.00027560,-0.00035332,0.00088591,0.00009099,-0.00020494,-0.0600 6272,0.22043272,0.00043463,0.00019053,-0.00017552,-0.00133785,0.000646 76,-0.00307289,-0.00009266,-0.00621521,0.00535798,0.00290885,-0.001847 44,0.00693033,-0.00016187,0.00020881,-0.00009927,0.00010455,0.00001298 ,-0.00015985,0.00965057,-0.00922038,0.00207842,0.00000681,0.00011727,0 .00005546,0.00028147,0.00023703,0.00027858,0.02210446,-0.06020879,-0.0 6588981,-0.00016852,-0.00005170,-0.00028205,0.00005596,0.00000683,-0.0 0000194,-0.00001942,-0.00002000,0.00000213,-0.00011086,0.00005208,-0.0 0051688,-0.00000911,0.00007577,-0.00011446,-0.00064089,-0.00025493,0.0 0036920,-0.00001480,0.00003139,-0.00022562,-0.03314758,0.07620734,0.05 515158,0.00000307,-0.00006399,0.00000253,0.00039388,-0.00021796,-0.000 12735,-0.00158225,0.00097955,-0.00033660,-0.03889835,-0.01893958,0.006 92070,-0.00204730,-0.00035166,0.00272203,-0.00027684,-0.00026619,0.000 03991,0.00051301,0.00054503,-0.00002133,-0.00000771,0.00000135,0.00005 222,0.00003225,0.00004891,0.00003303,-0.00059175,0.00007326,0.00015531 ,-0.13540035,-0.09348356,-0.00191662,0.00009437,0.00002652,-0.00001681 ,-0.00001507,-0.00006235,0.00008690,0.00429855,-0.00195289,0.00060676, 0.00080275,0.00006765,0.00006251,-0.00068148,0.00003702,0.00006223,0.0 0030122,0.00009454,-0.00010869,-0.00003407,0.00016914,0.00015634,0.173 09621,0.00001143,0.00017239,-0.00007351,-0.00006885,-0.00019318,0.0000 3447,0.00051296,0.00070804,0.00089642,-0.00439420,0.00521515,0.0010055 7,-0.00069771,0.00014747,-0.00240028,0.00067898,0.00029911,-0.00007206 ,0.00020640,-0.00018469,-0.00012009,-0.00007554,-0.00003445,0.00005997 ,0.00001838,0.00003319,0.00000062,0.00018929,-0.00068502,-0.00019204,- 0.09559631,-0.12420505,0.00221577,0.00004530,-0.00019692,-0.00005525,- 0.00002727,-0.00007278,-0.00007693,-0.01379578,-0.02075345,-0.00500004 ,0.00017441,-0.00020962,0.00011802,-0.00040797,0.00024198,0.00005422,0 .00015101,0.00002660,-0.00003343,-0.00021991,0.00015775,0.00003153,0.1 1329517,0.13953331,-0.00007121,-0.00019593,0.00006773,-0.00009106,0.00 000812,-0.00012909,-0.00049861,0.00106614,-0.00329372,0.01160602,0.005 06639,0.00401568,0.00175870,-0.00282827,0.00670007,-0.00103618,-0.0004 7715,0.00015731,-0.00003937,-0.00021053,0.00018047,0.00009180,0.000007 16,0.00000641,0.00000655,-0.00000592,0.00002719,0.00007648,-0.00006982 ,-0.00018222,-0.00292248,0.00159990,-0.04107758,0.00001336,0.00001925, -0.00000684,0.00001972,0.00001452,0.00010880,-0.00291640,-0.00835063,0 .00698567,0.00249013,0.00020095,0.00035793,-0.00016956,0.00065346,0.00 052816,-0.00004949,-0.00002253,-0.00009855,0.00010477,-0.00008229,0.00 031510,-0.00837296,0.00360719,0.02533743||-0.00000398,0.00000150,0.000 00603,-0.00000150,0.00001093,0.00000918,-0.00000433,-0.00000634,-0.000 00340,0.00001810,-0.00000199,0.00000274,-0.00001782,0.00000066,-0.0000 1183,0.00000521,0.00000414,-0.00000617,0.00000103,-0.00000015,0.000001 17,0.00000094,-0.00000274,-0.00000507,0.00000801,-0.00000364,0.0000004 1,-0.00000494,0.00000274,-0.00000229,0.00000072,0.00000370,0.00000690, 0.00000129,-0.00000053,-0.00000222,-0.00000138,-0.00000333,0.00000656, -0.00000118,-0.00000025,0.00000004,0.00000586,-0.00000028,0.00001118,- 0.00002866,-0.00000639,-0.00000113,0.00002224,0.00000264,-0.00000877,0 .00000225,-0.00000131,0.00000022,-0.00000186,0.00000063,-0.00000353||| @ THE ONLY DIFFERENCE BETWEEN ECCENTRICS AND JOGGERS IS THAT JOGGERS WEAR SWEATBANDS WHEN THEY RUN IN THE RAIN. Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Mar 21 18:28:22 2018.