Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12776. 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 23-Feb-2018 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoen do site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=f ull ---------------------------------------------------------------------- 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; ----------------------------------------------- Site A EXO product pm6 optimisation ex 3 jjr115 ----------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.54125 -0.12666 1.71672 C 0.33462 0.96023 0.71289 C -0.40173 -1.45752 -0.0542 C 0.17098 -1.36072 1.33728 H -0.6766 -2.48135 -0.37655 H 0.6563 1.95443 1.07122 C -1.52616 -0.42833 -0.18612 C -1.07083 0.93989 0.17004 S 1.36866 0.43097 -0.76617 O 0.6132 -1.06917 -1.00905 C -2.75854 -0.76177 -0.56912 C -1.79936 2.04972 0.0215 H -3.56943 -0.05184 -0.6601 H -3.05082 -1.77178 -0.82197 H -2.80434 2.05346 -0.37602 H -1.45106 3.03547 0.29148 H 0.27664 -2.25999 1.92586 H 1.00261 0.12382 2.66491 O 0.92054 0.79006 -2.40582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4939 estimate D2E/DX2 ! ! R2 R(1,4) 1.3431 estimate D2E/DX2 ! ! R3 R(1,18) 1.0838 estimate D2E/DX2 ! ! R4 R(2,6) 1.1047 estimate D2E/DX2 ! ! R5 R(2,8) 1.5068 estimate D2E/DX2 ! ! R6 R(2,9) 1.8807 estimate D2E/DX2 ! ! R7 R(3,4) 1.5078 estimate D2E/DX2 ! ! R8 R(3,5) 1.108 estimate D2E/DX2 ! ! R9 R(3,7) 1.53 estimate D2E/DX2 ! ! R10 R(3,10) 1.4466 estimate D2E/DX2 ! ! R11 R(4,17) 1.0799 estimate D2E/DX2 ! ! R12 R(7,8) 1.4853 estimate D2E/DX2 ! ! R13 R(7,11) 1.3329 estimate D2E/DX2 ! ! R14 R(8,12) 1.3359 estimate D2E/DX2 ! ! R15 R(9,10) 1.6971 estimate D2E/DX2 ! ! R16 R(9,19) 1.7373 estimate D2E/DX2 ! ! R17 R(11,13) 1.0816 estimate D2E/DX2 ! ! R18 R(11,14) 1.0814 estimate D2E/DX2 ! ! R19 R(12,15) 1.0807 estimate D2E/DX2 ! ! R20 R(12,16) 1.0798 estimate D2E/DX2 ! ! A1 A(2,1,4) 116.1366 estimate D2E/DX2 ! ! A2 A(2,1,18) 118.5948 estimate D2E/DX2 ! ! A3 A(4,1,18) 125.2289 estimate D2E/DX2 ! ! A4 A(1,2,6) 113.3628 estimate D2E/DX2 ! ! A5 A(1,2,8) 111.1795 estimate D2E/DX2 ! ! A6 A(1,2,9) 104.339 estimate D2E/DX2 ! ! A7 A(6,2,8) 113.6171 estimate D2E/DX2 ! ! A8 A(6,2,9) 110.3814 estimate D2E/DX2 ! ! A9 A(8,2,9) 103.0449 estimate D2E/DX2 ! ! A10 A(4,3,5) 114.962 estimate D2E/DX2 ! ! A11 A(4,3,7) 108.3919 estimate D2E/DX2 ! ! A12 A(4,3,10) 108.9906 estimate D2E/DX2 ! ! A13 A(5,3,7) 114.4664 estimate D2E/DX2 ! ! A14 A(5,3,10) 103.3017 estimate D2E/DX2 ! ! A15 A(7,3,10) 106.1483 estimate D2E/DX2 ! ! A16 A(1,4,3) 115.1126 estimate D2E/DX2 ! ! A17 A(1,4,17) 125.7424 estimate D2E/DX2 ! ! A18 A(3,4,17) 119.1211 estimate D2E/DX2 ! ! A19 A(3,7,8) 111.9418 estimate D2E/DX2 ! ! A20 A(3,7,11) 122.4109 estimate D2E/DX2 ! ! A21 A(8,7,11) 125.6455 estimate D2E/DX2 ! ! A22 A(2,8,7) 112.6285 estimate D2E/DX2 ! ! A23 A(2,8,12) 122.5161 estimate D2E/DX2 ! ! A24 A(7,8,12) 124.8509 estimate D2E/DX2 ! ! A25 A(2,9,10) 96.6935 estimate D2E/DX2 ! ! A26 A(2,9,19) 122.8368 estimate D2E/DX2 ! ! A27 A(10,9,19) 86.1475 estimate D2E/DX2 ! ! A28 A(3,10,9) 117.0746 estimate D2E/DX2 ! ! A29 A(7,11,13) 123.5838 estimate D2E/DX2 ! ! A30 A(7,11,14) 123.416 estimate D2E/DX2 ! ! A31 A(13,11,14) 113.0002 estimate D2E/DX2 ! ! A32 A(8,12,15) 123.429 estimate D2E/DX2 ! ! A33 A(8,12,16) 123.6918 estimate D2E/DX2 ! ! A34 A(15,12,16) 112.8778 estimate D2E/DX2 ! ! D1 D(4,1,2,6) -179.875 estimate D2E/DX2 ! ! D2 D(4,1,2,8) 50.6764 estimate D2E/DX2 ! ! D3 D(4,1,2,9) -59.7432 estimate D2E/DX2 ! ! D4 D(18,1,2,6) -2.046 estimate D2E/DX2 ! ! D5 D(18,1,2,8) -131.4946 estimate D2E/DX2 ! ! D6 D(18,1,2,9) 118.0858 estimate D2E/DX2 ! ! D7 D(2,1,4,3) -0.0567 estimate D2E/DX2 ! ! D8 D(2,1,4,17) 178.14 estimate D2E/DX2 ! ! D9 D(18,1,4,3) -177.723 estimate D2E/DX2 ! ! D10 D(18,1,4,17) 0.4737 estimate D2E/DX2 ! ! D11 D(1,2,8,7) -45.2735 estimate D2E/DX2 ! ! D12 D(1,2,8,12) 135.4563 estimate D2E/DX2 ! ! D13 D(6,2,8,7) -174.5875 estimate D2E/DX2 ! ! D14 D(6,2,8,12) 6.1422 estimate D2E/DX2 ! ! D15 D(9,2,8,7) 65.9746 estimate D2E/DX2 ! ! D16 D(9,2,8,12) -113.2956 estimate D2E/DX2 ! ! D17 D(1,2,9,10) 57.6954 estimate D2E/DX2 ! ! D18 D(1,2,9,19) 147.4218 estimate D2E/DX2 ! ! D19 D(6,2,9,10) 179.8097 estimate D2E/DX2 ! ! D20 D(6,2,9,19) -90.4639 estimate D2E/DX2 ! ! D21 D(8,2,9,10) -58.5369 estimate D2E/DX2 ! ! D22 D(8,2,9,19) 31.1895 estimate D2E/DX2 ! ! D23 D(5,3,4,1) 178.1525 estimate D2E/DX2 ! ! D24 D(5,3,4,17) -0.1721 estimate D2E/DX2 ! ! D25 D(7,3,4,1) -52.3382 estimate D2E/DX2 ! ! D26 D(7,3,4,17) 129.3372 estimate D2E/DX2 ! ! D27 D(10,3,4,1) 62.7742 estimate D2E/DX2 ! ! D28 D(10,3,4,17) -115.5505 estimate D2E/DX2 ! ! D29 D(4,3,7,8) 54.21 estimate D2E/DX2 ! ! D30 D(4,3,7,11) -125.3323 estimate D2E/DX2 ! ! D31 D(5,3,7,8) -176.0054 estimate D2E/DX2 ! ! D32 D(5,3,7,11) 4.4523 estimate D2E/DX2 ! ! D33 D(10,3,7,8) -62.745 estimate D2E/DX2 ! ! D34 D(10,3,7,11) 117.7127 estimate D2E/DX2 ! ! D35 D(4,3,10,9) -53.0587 estimate D2E/DX2 ! ! D36 D(5,3,10,9) -175.7408 estimate D2E/DX2 ! ! D37 D(7,3,10,9) 63.4945 estimate D2E/DX2 ! ! D38 D(3,7,8,2) -6.1444 estimate D2E/DX2 ! ! D39 D(3,7,8,12) 173.1057 estimate D2E/DX2 ! ! D40 D(11,7,8,2) 173.3801 estimate D2E/DX2 ! ! D41 D(11,7,8,12) -7.3697 estimate D2E/DX2 ! ! D42 D(3,7,11,13) 179.4286 estimate D2E/DX2 ! ! D43 D(3,7,11,14) -0.6145 estimate D2E/DX2 ! ! D44 D(8,7,11,13) -0.049 estimate D2E/DX2 ! ! D45 D(8,7,11,14) 179.9079 estimate D2E/DX2 ! ! D46 D(2,8,12,15) 179.3214 estimate D2E/DX2 ! ! D47 D(2,8,12,16) -1.1333 estimate D2E/DX2 ! ! D48 D(7,8,12,15) 0.1421 estimate D2E/DX2 ! ! D49 D(7,8,12,16) 179.6874 estimate D2E/DX2 ! ! D50 D(2,9,10,3) -3.8332 estimate D2E/DX2 ! ! D51 D(19,9,10,3) -126.4695 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 0.541252 -0.126655 1.716718 2 6 0 0.334616 0.960226 0.712893 3 6 0 -0.401732 -1.457518 -0.054201 4 6 0 0.170975 -1.360720 1.337276 5 1 0 -0.676604 -2.481354 -0.376551 6 1 0 0.656296 1.954431 1.071220 7 6 0 -1.526161 -0.428330 -0.186116 8 6 0 -1.070829 0.939892 0.170040 9 16 0 1.368664 0.430966 -0.766166 10 8 0 0.613200 -1.069172 -1.009050 11 6 0 -2.758540 -0.761767 -0.569117 12 6 0 -1.799363 2.049719 0.021497 13 1 0 -3.569429 -0.051838 -0.660099 14 1 0 -3.050824 -1.771784 -0.821971 15 1 0 -2.804339 2.053458 -0.376023 16 1 0 -1.451056 3.035472 0.291478 17 1 0 0.276635 -2.259988 1.925856 18 1 0 1.002608 0.123820 2.664913 19 8 0 0.920537 0.790064 -2.405823 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493879 0.000000 3 C 2.407607 2.641236 0.000000 4 C 1.343130 2.409029 1.507837 0.000000 5 H 3.377803 3.748857 1.108018 2.216171 0.000000 6 H 2.181931 1.104681 3.745316 3.361034 4.852716 7 C 2.825948 2.489738 1.530023 2.463807 2.230005 8 C 2.475589 1.506778 2.499110 2.863098 3.486990 9 S 2.675867 1.880688 2.684691 3.011489 3.580018 10 O 2.885018 2.676033 1.446595 2.405371 2.014425 11 C 4.064116 3.765159 2.510727 3.546144 2.707124 12 C 3.617852 2.493770 3.776217 4.152662 4.685046 13 H 4.748953 4.260393 3.518146 4.437713 3.788322 14 H 4.696211 4.613122 2.775954 3.900168 2.517699 15 H 4.508374 3.497704 4.266502 4.841952 5.009169 16 H 3.999956 2.769993 4.626828 4.801165 5.610830 17 H 2.159831 3.441572 2.241599 1.079941 2.501748 18 H 1.083818 2.226246 3.444761 2.158261 4.342486 19 O 4.240233 3.177837 3.511431 4.381610 4.167851 6 7 8 9 10 6 H 0.000000 7 C 3.467212 0.000000 8 C 2.196446 1.485330 0.000000 9 S 2.490864 3.074876 2.662069 0.000000 10 O 3.670362 2.380077 2.874464 1.697095 0.000000 11 C 4.661496 1.332902 2.508060 4.300611 3.414187 12 C 2.672313 2.501693 1.335868 3.643785 4.075533 13 H 4.987919 2.131044 2.813478 4.962773 4.318694 14 H 5.586733 2.129267 3.501093 4.938329 3.735470 15 H 3.752374 2.798048 2.131495 4.494290 4.672378 16 H 2.493508 3.497379 2.133255 3.981568 4.775000 17 H 4.316929 3.326480 3.890730 3.959892 3.185120 18 H 2.451719 3.850702 3.345072 3.464194 3.882380 19 O 3.676330 3.521067 3.259303 1.737310 2.345674 11 12 13 14 15 11 C 0.000000 12 C 3.028745 0.000000 13 H 1.081581 2.830945 0.000000 14 H 1.081434 4.108708 1.803709 0.000000 15 H 2.822211 1.080746 2.257949 3.859028 0.000000 16 H 4.107209 1.079776 3.863222 5.187363 1.800357 17 H 4.204978 5.148779 5.133741 4.342911 5.779002 18 H 5.038794 4.306713 5.655978 5.672917 5.240576 19 O 4.395142 3.857003 4.890414 4.984311 4.426167 16 17 18 19 16 H 0.000000 17 H 5.804998 0.000000 18 H 4.486800 2.599189 0.000000 19 O 4.235770 5.336747 5.114976 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 -0.167826 1.343595 1.530225 2 6 0 -0.317960 -0.129997 1.336162 3 6 0 0.384988 1.238568 -0.810701 4 6 0 0.188766 2.049999 0.444945 5 1 0 0.647765 1.827476 -1.711723 6 1 0 -0.614014 -0.665084 2.256137 7 6 0 1.349690 0.092609 -0.499100 8 6 0 0.894413 -0.716402 0.660396 9 16 0 -1.655656 -0.293127 0.024314 10 8 0 -0.871500 0.619648 -1.172379 11 6 0 2.462380 -0.115874 -1.202723 12 6 0 1.467408 -1.850876 1.071722 13 1 0 3.161757 -0.913976 -0.993623 14 1 0 2.758906 0.496356 -2.043405 15 1 0 2.330421 -2.290075 0.591799 16 1 0 1.123395 -2.421990 1.921074 17 1 0 0.312769 3.121966 0.402708 18 1 0 -0.384773 1.763100 2.505730 19 8 0 -1.680611 -1.581832 -1.140530 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3272833 1.0755764 0.9701564 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.317145019785 2.539026183699 2.891706205401 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 -0.600856844385 -0.245658700406 2.524980067415 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 0.727521719145 2.340554940869 -1.532003247625 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.356716528809 3.873937536078 0.840824656470 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.224097961742 3.453429595545 -3.234687509887 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.160318898858 -1.256826350961 4.263480426735 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 C7 Shell 7 SP 6 bf 19 - 22 2.550545329988 0.175004937101 -0.943161936647 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 C8 Shell 8 SP 6 bf 23 - 26 1.690196197827 -1.353803181008 1.247967679404 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 S9 Shell 9 SPD 6 bf 27 - 35 -3.128735755517 -0.553930340064 0.045946673762 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 O10 Shell 10 SP 6 bf 36 - 39 -1.646897060101 1.170964967135 -2.215475502048 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 C11 Shell 11 SP 6 bf 40 - 43 4.653223138772 -0.218970365188 -2.272817269427 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 44 - 47 2.772999062102 -3.497648202564 2.025260735851 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 48 - 48 5.974854767828 -1.727163956719 -1.877674956905 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 49 - 49 5.213575916827 0.937977164895 -3.861475654431 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.403857006879 -4.327614982597 1.118338855929 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 2.122909635669 -4.576898504129 3.630304631021 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 H17 Shell 17 S 6 bf 52 - 52 0.591048627241 5.899661049241 0.761008460507 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 H18 Shell 18 S 6 bf 53 - 53 -0.727116283813 3.331776510273 4.735143358084 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 O19 Shell 19 SP 6 bf 54 - 57 -3.175895104908 -2.989229214137 -2.155290214990 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 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 350.6959075591 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) = 0.295692341155E-01 A.U. after 20 cycles NFock= 19 Conv=0.80D-08 -V/T= 1.0009 ********************************************************************** 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 -- -1.16408 -1.05360 -1.02420 -1.01973 -0.95156 Alpha occ. eigenvalues -- -0.89705 -0.87412 -0.80982 -0.79277 -0.71908 Alpha occ. eigenvalues -- -0.65433 -0.63947 -0.61922 -0.60467 -0.56150 Alpha occ. eigenvalues -- -0.54863 -0.52908 -0.52710 -0.50030 -0.48929 Alpha occ. eigenvalues -- -0.47398 -0.45459 -0.44864 -0.42447 -0.40378 Alpha occ. eigenvalues -- -0.37889 -0.36400 -0.35439 -0.32935 Alpha virt. eigenvalues -- -0.03074 -0.01946 -0.00423 0.01613 0.03386 Alpha virt. eigenvalues -- 0.05538 0.10031 0.10490 0.11905 0.12419 Alpha virt. eigenvalues -- 0.12573 0.13283 0.13964 0.14588 0.15416 Alpha virt. eigenvalues -- 0.17011 0.17337 0.17874 0.18381 0.19331 Alpha virt. eigenvalues -- 0.19630 0.19763 0.20035 0.20200 0.20971 Alpha virt. eigenvalues -- 0.21673 0.21916 0.22973 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16408 -1.05360 -1.02420 -1.01973 -0.95156 1 1 C 1S 0.28360 -0.18905 0.00807 0.42669 0.04546 2 1PX 0.01252 -0.03334 0.03611 0.00726 -0.00522 3 1PY -0.05642 0.02237 0.11526 0.02690 0.01894 4 1PZ -0.11292 0.03193 -0.06942 -0.07913 -0.01394 5 2 C 1S 0.32710 -0.18039 -0.30217 0.17850 -0.02666 6 1PX 0.02549 -0.10532 0.00507 -0.03915 -0.09948 7 1PY 0.05619 -0.01263 0.08238 0.14907 0.05140 8 1PZ -0.09607 -0.01665 0.02927 0.04082 -0.03770 9 3 C 1S 0.33776 -0.01384 0.41126 -0.04782 -0.03961 10 1PX -0.07929 -0.17721 -0.00342 -0.02625 0.16709 11 1PY -0.08005 -0.03569 0.00839 0.12274 0.00257 12 1PZ 0.08110 -0.07979 -0.00699 0.10967 0.04972 13 4 C 1S 0.27603 -0.14271 0.24952 0.33806 0.03779 14 1PX -0.02434 -0.01858 0.01895 -0.04906 0.01377 15 1PY -0.12966 0.04048 -0.03289 -0.05790 -0.00172 16 1PZ -0.00572 -0.05169 -0.08820 0.12718 0.03234 17 5 H 1S 0.09424 -0.00709 0.18527 -0.03829 -0.01195 18 6 H 1S 0.09705 -0.07586 -0.14477 0.06480 -0.03035 19 7 C 1S 0.24725 -0.28067 0.20169 -0.34726 0.21266 20 1PX -0.09131 -0.05153 0.00931 -0.09587 0.12643 21 1PY 0.02981 0.04140 0.12338 0.07639 0.03165 22 1PZ 0.04279 -0.04828 -0.11084 0.04809 -0.10892 23 8 C 1S 0.26119 -0.33829 -0.25518 -0.23303 -0.21817 24 1PX -0.06284 -0.04332 0.05847 -0.11768 -0.02773 25 1PY 0.07479 0.00589 0.09014 0.08071 0.13811 26 1PZ -0.01957 -0.00279 -0.10438 0.07722 -0.10994 27 9 S 1S 0.33917 0.26774 -0.38952 -0.01583 0.35612 28 1PX 0.17040 0.05670 -0.08075 -0.00232 0.00254 29 1PY 0.06032 0.04084 0.07294 0.02318 -0.13809 30 1PZ -0.03003 -0.16869 0.01517 0.09535 -0.07404 31 1D 0 0.00285 0.00630 -0.01462 0.00103 0.00946 32 1D+1 0.00432 -0.02018 -0.01269 0.01350 0.00700 33 1D-1 -0.00406 -0.01252 -0.00596 0.00617 0.02661 34 1D+2 0.00420 -0.01096 0.00275 0.00307 -0.01342 35 1D-2 0.01735 0.01510 -0.00301 0.00036 0.00147 36 10 O 1S 0.40548 0.59035 0.12007 -0.23143 -0.31834 37 1PX 0.08712 -0.00912 0.18895 -0.03631 -0.11403 38 1PY -0.01114 -0.04174 0.14536 0.02421 -0.11890 39 1PZ 0.16074 0.11378 -0.03565 -0.00433 0.02549 40 11 C 1S 0.07294 -0.20237 0.17361 -0.34160 0.32620 41 1PX -0.05070 0.06348 -0.06192 0.09358 -0.05750 42 1PY 0.01182 -0.00333 0.04627 -0.00059 0.03354 43 1PZ 0.02907 -0.06125 0.01031 -0.06639 0.02363 44 12 C 1S 0.08382 -0.23865 -0.23957 -0.24370 -0.33511 45 1PX -0.03251 0.03473 0.06176 0.00988 0.04674 46 1PY 0.05363 -0.09173 -0.06731 -0.06748 -0.05771 47 1PZ -0.01731 0.03415 0.00339 0.05389 -0.00300 48 13 H 1S 0.02127 -0.08255 0.04373 -0.13908 0.11693 49 14 H 1S 0.02391 -0.06514 0.08259 -0.12211 0.14214 50 15 H 1S 0.02409 -0.09094 -0.07330 -0.11195 -0.11885 51 16 H 1S 0.02813 -0.08258 -0.10343 -0.07709 -0.14827 52 17 H 1S 0.07101 -0.04716 0.10202 0.12200 0.01661 53 18 H 1S 0.07588 -0.06705 -0.00831 0.16510 0.01837 54 19 O 1S 0.05902 0.13942 -0.20208 -0.07040 0.43033 55 1PX 0.01594 0.00723 -0.01234 -0.00324 0.00511 56 1PY 0.04790 0.07241 -0.08820 -0.02474 0.11878 57 1PZ 0.03923 0.04801 -0.08324 -0.01611 0.11277 6 7 8 9 10 O O O O O Eigenvalues -- -0.89705 -0.87412 -0.80982 -0.79277 -0.71908 1 1 C 1S -0.07109 -0.32617 0.21950 0.05952 -0.23648 2 1PX 0.06471 -0.00756 -0.02334 0.07306 0.08175 3 1PY 0.18225 -0.18723 -0.12334 0.08353 0.02016 4 1PZ -0.09947 -0.00066 0.16244 -0.04325 -0.16589 5 2 C 1S -0.29781 0.20041 0.19388 -0.19140 0.15310 6 1PX 0.05808 0.01861 0.10375 0.18679 0.15325 7 1PY -0.05424 -0.12426 0.07891 0.06846 -0.23091 8 1PZ -0.03675 -0.06782 0.19262 -0.12371 -0.03971 9 3 C 1S 0.19078 0.32845 0.00003 -0.21519 -0.12344 10 1PX 0.00230 0.08435 -0.08138 0.02894 -0.13162 11 1PY 0.12478 -0.02902 -0.09517 -0.17181 0.19577 12 1PZ 0.06159 -0.02693 -0.16315 0.12933 0.08022 13 4 C 1S 0.30745 -0.19285 -0.21327 -0.01435 0.25857 14 1PX 0.02692 0.07701 -0.02719 -0.00272 0.03181 15 1PY 0.03932 -0.05091 -0.05836 -0.04401 0.17139 16 1PZ -0.07066 -0.25155 0.09106 0.15771 -0.10364 17 5 H 1S 0.09191 0.15422 0.03353 -0.20793 -0.04896 18 6 H 1S -0.14034 0.08645 0.14295 -0.19758 0.09073 19 7 C 1S -0.09265 0.07262 -0.01784 0.26197 -0.18930 20 1PX -0.09329 -0.23082 0.01043 -0.11952 0.09924 21 1PY 0.03586 0.12707 0.00066 -0.13324 -0.11519 22 1PZ 0.06417 0.05916 -0.04108 0.23852 0.07619 23 8 C 1S 0.08003 0.08548 0.00715 0.26530 0.20554 24 1PX 0.10960 -0.15793 -0.04422 0.06411 -0.15202 25 1PY -0.15050 0.13974 0.04374 0.20167 0.03674 26 1PZ 0.01987 -0.01175 0.07603 -0.21119 0.12089 27 9 S 1S -0.00688 0.04410 -0.41937 -0.16842 -0.15365 28 1PX -0.07830 0.04259 -0.05711 -0.00754 0.02280 29 1PY -0.15450 -0.08796 -0.11569 0.03551 -0.01205 30 1PZ -0.15009 0.12104 -0.02345 -0.14123 0.00060 31 1D 0 -0.00672 -0.00565 -0.00253 -0.00550 -0.00080 32 1D+1 -0.00893 0.02570 0.01081 -0.02618 0.00898 33 1D-1 0.02670 0.01965 0.03019 -0.01390 -0.01179 34 1D+2 -0.01951 0.01252 -0.00543 -0.00144 0.00281 35 1D-2 -0.00495 -0.00802 -0.00831 0.00534 -0.00618 36 10 O 1S -0.11717 -0.27912 0.18391 0.09080 0.11719 37 1PX 0.03513 0.17663 0.18533 -0.09223 -0.07809 38 1PY 0.03468 0.06428 0.13377 -0.11530 0.07157 39 1PZ -0.01791 -0.00757 -0.17700 0.01436 -0.04127 40 11 C 1S -0.22995 -0.30249 0.04568 -0.22770 0.20058 41 1PX 0.01794 -0.04942 0.00550 -0.11235 0.18439 42 1PY -0.00643 0.04618 0.00578 -0.03753 -0.06310 43 1PZ -0.00391 -0.00802 -0.02054 0.13039 -0.06791 44 12 C 1S 0.30348 -0.21396 -0.06146 -0.24004 -0.22482 45 1PX -0.00005 -0.05463 -0.02112 -0.01218 -0.14653 46 1PY 0.01196 0.02696 0.01666 0.14439 0.18483 47 1PZ -0.00948 0.01469 0.02720 -0.10728 -0.01602 48 13 H 1S -0.09267 -0.17944 0.01730 -0.12432 0.17804 49 14 H 1S -0.10285 -0.12841 0.03348 -0.19490 0.13873 50 15 H 1S 0.13539 -0.13703 -0.04677 -0.13038 -0.20952 51 16 H 1S 0.13202 -0.09080 -0.01654 -0.20338 -0.14850 52 17 H 1S 0.16465 -0.10576 -0.13393 -0.03731 0.23112 53 18 H 1S -0.04854 -0.18775 0.16188 0.01301 -0.20905 54 19 O 1S 0.53978 0.04111 0.55813 0.04897 0.09008 55 1PX -0.00612 0.00590 -0.01334 0.00283 0.00022 56 1PY 0.07008 -0.00670 -0.06210 -0.00232 -0.04382 57 1PZ 0.06960 0.02310 -0.03780 -0.03392 -0.03364 11 12 13 14 15 O O O O O Eigenvalues -- -0.65433 -0.63947 -0.61922 -0.60467 -0.56150 1 1 C 1S 0.02624 0.07726 -0.11814 0.09170 -0.03100 2 1PX -0.02441 -0.11649 -0.09626 -0.04633 0.02301 3 1PY 0.19785 0.13962 -0.17784 -0.22986 0.00024 4 1PZ 0.30601 0.07634 -0.04763 0.21795 0.27863 5 2 C 1S 0.01768 -0.10379 0.16451 -0.05779 0.03806 6 1PX -0.04284 -0.17299 -0.26334 0.10189 0.09520 7 1PY -0.22219 0.00041 0.06274 0.24985 -0.03746 8 1PZ 0.18728 -0.14018 0.18696 0.14302 -0.00189 9 3 C 1S 0.00941 0.03169 -0.08336 0.16783 0.02961 10 1PX 0.17137 -0.29750 -0.11001 0.09725 0.08095 11 1PY 0.05806 0.01300 0.12515 0.35154 -0.10068 12 1PZ -0.23431 -0.20715 0.12127 0.01473 0.01721 13 4 C 1S 0.06172 -0.05941 0.11136 -0.09764 -0.00351 14 1PX 0.07430 -0.14256 -0.00190 0.08415 0.14329 15 1PY 0.38153 0.04769 0.12878 -0.11789 0.27123 16 1PZ 0.05520 0.06317 -0.19490 -0.28822 -0.07043 17 5 H 1S 0.17518 0.08075 -0.08721 0.21794 -0.01583 18 6 H 1S 0.18513 -0.09915 0.20926 -0.05540 0.01592 19 7 C 1S 0.13624 -0.10094 0.14664 -0.11285 -0.00936 20 1PX 0.06126 -0.02058 0.17222 0.05088 -0.29679 21 1PY 0.01268 -0.25712 -0.17482 -0.00783 -0.00102 22 1PZ -0.09153 0.09133 0.08164 0.15710 0.20604 23 8 C 1S 0.06931 0.11814 -0.14756 0.10655 -0.00581 24 1PX 0.01427 0.10917 0.15558 0.20574 -0.10945 25 1PY -0.08010 -0.09354 0.08036 -0.02448 0.27553 26 1PZ 0.02863 -0.16977 -0.18611 0.03672 -0.16638 27 9 S 1S 0.09456 0.20774 -0.05900 0.04797 -0.06046 28 1PX -0.06319 -0.00421 0.00340 -0.12217 0.06382 29 1PY -0.08979 -0.13820 0.07795 0.12775 -0.06891 30 1PZ -0.03993 0.22847 0.13599 -0.19884 -0.08532 31 1D 0 0.01697 -0.02044 0.01264 0.00458 0.00488 32 1D+1 -0.00328 0.04070 0.02230 -0.03144 -0.01542 33 1D-1 0.00025 0.04934 -0.00842 -0.01800 0.00176 34 1D+2 -0.00662 0.00669 -0.00097 -0.02754 0.00962 35 1D-2 -0.01836 -0.01309 0.00402 0.01131 -0.00121 36 10 O 1S 0.11134 -0.12937 0.06868 -0.00390 -0.00439 37 1PX -0.08606 0.36082 -0.07819 -0.31958 0.07402 38 1PY -0.07374 0.25960 0.13529 0.01091 -0.18742 39 1PZ -0.18629 -0.02869 0.00932 0.06332 -0.02316 40 11 C 1S -0.10879 0.02457 -0.07649 0.00005 0.01380 41 1PX -0.22905 0.11495 -0.17168 0.15990 0.33015 42 1PY 0.09237 -0.19476 -0.13971 -0.05675 -0.17740 43 1PZ 0.08449 0.01774 0.29815 0.01762 -0.11571 44 12 C 1S -0.07324 -0.07531 0.01750 -0.04023 0.01038 45 1PX -0.11577 0.01485 0.22897 0.04013 0.24084 46 1PY 0.13172 0.16443 -0.13629 0.23434 -0.28165 47 1PZ -0.01195 -0.22050 -0.09123 -0.13783 -0.01287 48 13 H 1S -0.18439 0.15247 -0.00309 0.09865 0.24094 49 14 H 1S -0.10005 -0.04103 -0.27247 0.00566 0.06799 50 15 H 1S -0.13090 -0.00710 0.18979 -0.02123 0.23070 51 16 H 1S -0.06024 -0.20769 -0.02899 -0.18443 0.05444 52 17 H 1S 0.27632 -0.01283 0.14808 -0.11166 0.20173 53 18 H 1S 0.24442 0.13376 -0.12088 0.13101 0.16086 54 19 O 1S -0.12321 -0.04649 0.13236 -0.03958 -0.04782 55 1PX -0.00456 -0.00236 -0.01319 -0.03421 0.03291 56 1PY 0.07557 -0.00212 -0.10862 0.08138 0.05420 57 1PZ 0.06625 0.10448 -0.07608 -0.01442 0.02466 16 17 18 19 20 O O O O O Eigenvalues -- -0.54863 -0.52908 -0.52710 -0.50030 -0.48929 1 1 C 1S -0.03521 -0.00154 0.03322 -0.01268 -0.01742 2 1PX -0.14939 0.10396 -0.11631 -0.02498 0.00184 3 1PY 0.12492 0.11964 -0.03465 -0.26636 0.28199 4 1PZ 0.25287 0.07611 0.20049 0.10010 0.09393 5 2 C 1S -0.07052 -0.08025 -0.03251 -0.01536 -0.04297 6 1PX -0.17042 0.10735 0.15685 0.12544 -0.07590 7 1PY -0.13508 -0.18769 0.11620 0.26611 -0.29404 8 1PZ 0.15071 0.26740 -0.32893 0.06860 -0.03547 9 3 C 1S 0.05000 0.06745 -0.01694 -0.10747 -0.01579 10 1PX -0.08567 -0.14341 -0.10381 -0.23912 0.00140 11 1PY -0.17262 -0.03553 0.15646 -0.08997 0.13449 12 1PZ 0.28959 0.20500 -0.09467 0.16819 0.12037 13 4 C 1S -0.00056 0.02113 -0.07206 0.04084 -0.02639 14 1PX -0.03348 0.03290 -0.04787 0.04111 -0.01941 15 1PY 0.04883 -0.22581 0.17724 0.18778 -0.19944 16 1PZ -0.16815 -0.06054 -0.12652 -0.18339 -0.01020 17 5 H 1S -0.22500 -0.13866 0.08954 -0.23810 -0.02315 18 6 H 1S 0.13297 0.17328 -0.27913 -0.08698 0.08569 19 7 C 1S 0.01810 0.04175 0.02491 0.02779 0.07082 20 1PX -0.11238 0.07858 0.14197 0.05238 -0.02902 21 1PY 0.06299 -0.01412 -0.12095 -0.00780 0.02826 22 1PZ -0.04728 0.06030 -0.00921 0.04889 0.23218 23 8 C 1S 0.00234 -0.05896 0.03623 0.02967 0.06233 24 1PX 0.07096 0.00910 -0.18875 0.12400 -0.03282 25 1PY -0.19293 0.06275 0.13985 0.09760 0.18555 26 1PZ -0.01764 0.09090 0.02615 0.04152 -0.13421 27 9 S 1S -0.08828 0.05235 0.01564 0.08182 0.10026 28 1PX 0.12479 -0.16331 0.07944 -0.17839 -0.16705 29 1PY 0.22024 -0.19682 0.17012 -0.18910 0.02522 30 1PZ 0.01390 -0.15445 0.05090 -0.03686 0.19024 31 1D 0 -0.00636 -0.01486 -0.02315 -0.02707 -0.00869 32 1D+1 -0.04271 -0.02623 0.00756 0.00565 0.04494 33 1D-1 -0.06619 0.02896 -0.02581 0.06764 -0.02125 34 1D+2 0.00860 -0.03397 0.01057 -0.02997 -0.01379 35 1D-2 0.02981 -0.00370 0.01065 0.00317 -0.02304 36 10 O 1S -0.13764 -0.03327 -0.07140 -0.01039 0.10921 37 1PX 0.07751 0.11908 -0.06647 0.18932 -0.30467 38 1PY -0.06620 0.06685 0.16461 0.19122 0.40527 39 1PZ 0.47263 0.06329 0.17970 -0.00675 -0.12203 40 11 C 1S 0.01867 0.03080 0.02718 0.01854 -0.00726 41 1PX 0.02443 0.05360 -0.10974 -0.10230 0.07071 42 1PY 0.06070 -0.25482 -0.06382 0.32315 0.24088 43 1PZ -0.11991 0.27063 0.14917 -0.17866 -0.13542 44 12 C 1S -0.00491 -0.04108 -0.00060 0.02470 -0.01519 45 1PX -0.13584 -0.14002 -0.19585 0.04229 0.08542 46 1PY 0.14610 -0.03957 -0.17882 0.04527 -0.14905 47 1PZ -0.05391 0.26637 0.33009 0.07824 0.03846 48 13 H 1S -0.02790 0.20109 0.00290 -0.24305 -0.12137 49 14 H 1S 0.09777 -0.23066 -0.11432 0.22266 0.19529 50 15 H 1S -0.10740 -0.15973 -0.15767 -0.01658 0.06642 51 16 H 1S -0.05452 0.17920 0.29213 0.02982 0.05990 52 17 H 1S 0.03436 -0.15036 0.08965 0.17767 -0.17500 53 18 H 1S 0.20633 0.07302 0.16159 -0.01262 0.14633 54 19 O 1S 0.13298 -0.15285 0.08748 -0.11027 0.04782 55 1PX 0.03363 -0.05227 0.01487 -0.08418 -0.09712 56 1PY -0.15631 0.19644 -0.11514 0.15499 -0.13113 57 1PZ -0.17617 0.21133 -0.11478 0.23386 0.00209 21 22 23 24 25 O O O O O Eigenvalues -- -0.47398 -0.45459 -0.44864 -0.42447 -0.40378 1 1 C 1S 0.00061 -0.03470 -0.01782 -0.01320 0.01924 2 1PX 0.11783 0.10705 0.16420 -0.09147 0.57308 3 1PY 0.12378 0.01969 -0.00274 0.10817 -0.09002 4 1PZ 0.08221 -0.16175 0.15010 -0.02987 0.11914 5 2 C 1S 0.06113 -0.01936 -0.00381 -0.01440 -0.04191 6 1PX 0.32690 0.10581 0.02749 -0.13379 -0.06235 7 1PY -0.21838 0.01047 0.00877 -0.06679 0.04775 8 1PZ -0.05383 0.23648 -0.20604 -0.01039 0.07987 9 3 C 1S 0.00678 0.00484 0.00331 -0.02031 -0.02955 10 1PX -0.16930 -0.02500 0.10843 -0.06470 -0.06623 11 1PY 0.09496 -0.14252 -0.16540 0.16814 0.12694 12 1PZ -0.03326 -0.30341 0.13352 -0.07673 -0.05116 13 4 C 1S -0.02136 -0.05347 -0.01840 -0.00639 0.01317 14 1PX -0.01192 -0.05758 0.26020 -0.10495 0.55910 15 1PY -0.06205 0.17117 0.05280 -0.05737 -0.10048 16 1PZ 0.01206 0.31215 0.01883 -0.01336 0.12909 17 5 H 1S 0.03131 0.14327 -0.15055 0.11058 0.06780 18 6 H 1S 0.00330 0.12300 -0.15551 0.04414 0.03062 19 7 C 1S -0.08504 0.03522 -0.02966 -0.03455 -0.04279 20 1PX 0.21246 -0.04767 0.15998 0.26447 0.03220 21 1PY -0.03869 0.04070 0.39620 0.03793 -0.23038 22 1PZ -0.17410 0.12759 0.02413 0.33645 0.02507 23 8 C 1S 0.00208 0.02465 -0.04579 0.01756 -0.02598 24 1PX -0.22666 0.20602 0.07696 0.25885 0.06531 25 1PY 0.07726 0.21611 0.00375 0.21781 -0.05600 26 1PZ 0.16267 0.11520 0.34572 0.06405 -0.18270 27 9 S 1S -0.05875 0.16261 0.13060 -0.10722 0.05146 28 1PX 0.07990 -0.24337 -0.02816 0.34171 0.11542 29 1PY -0.00709 0.27517 0.00419 -0.10107 -0.00512 30 1PZ -0.18050 -0.04578 0.28279 -0.02091 0.09771 31 1D 0 -0.02726 -0.02751 -0.01569 0.02486 -0.01801 32 1D+1 -0.02919 -0.04745 0.02227 -0.02019 -0.03648 33 1D-1 -0.01820 -0.04652 -0.01426 0.00622 -0.03800 34 1D+2 -0.01414 -0.00800 0.02475 0.01360 0.00308 35 1D-2 0.01414 0.02297 -0.00974 -0.00396 -0.00289 36 10 O 1S -0.11251 -0.12877 0.08975 -0.02074 -0.00517 37 1PX 0.05530 0.03192 0.06915 0.19542 0.08816 38 1PY 0.06724 0.15304 0.06521 -0.30284 -0.01206 39 1PZ 0.31488 0.32997 -0.10584 0.01688 0.12885 40 11 C 1S 0.01924 -0.02364 0.00420 -0.00146 0.00302 41 1PX -0.21873 0.10553 0.14267 0.12505 -0.08390 42 1PY 0.08474 0.01596 0.02595 0.29443 0.00873 43 1PZ 0.06672 -0.00669 0.28140 0.13345 -0.10573 44 12 C 1S -0.02179 -0.01281 0.02442 -0.01086 -0.00347 45 1PX 0.33093 0.14087 0.16044 0.14118 -0.11396 46 1PY -0.07986 0.09077 0.20971 0.09749 -0.06430 47 1PZ -0.26198 0.17961 -0.00271 0.22531 0.00034 48 13 H 1S -0.12061 0.03034 0.11246 -0.10030 -0.07691 49 14 H 1S -0.04094 0.02635 -0.13978 0.08612 0.06294 50 15 H 1S 0.30265 -0.01114 0.05669 -0.03860 -0.06510 51 16 H 1S -0.22296 0.03549 -0.12709 0.06458 0.06319 52 17 H 1S -0.06505 0.09275 0.05658 -0.06596 -0.02580 53 18 H 1S 0.08269 -0.16200 0.07644 0.02032 -0.02329 54 19 O 1S -0.04290 0.05167 0.06259 -0.01394 0.02137 55 1PX 0.03533 -0.17101 -0.03923 0.29019 0.15645 56 1PY 0.08927 -0.04059 -0.23597 0.01816 -0.18395 57 1PZ 0.04188 -0.15509 -0.01541 0.01455 0.02829 26 27 28 29 30 O O O O V Eigenvalues -- -0.37889 -0.36400 -0.35439 -0.32935 -0.03074 1 1 C 1S 0.01167 0.01380 -0.01868 0.00715 -0.02833 2 1PX -0.02104 0.06443 0.09308 -0.05844 -0.12810 3 1PY -0.04981 -0.04451 0.01955 -0.04069 0.05874 4 1PZ -0.06034 0.00054 0.04915 -0.02751 -0.02518 5 2 C 1S 0.01851 0.03406 0.02388 -0.10125 0.12237 6 1PX -0.06414 -0.06728 -0.09210 0.28058 -0.22647 7 1PY 0.07435 0.02268 -0.02153 0.03177 -0.04958 8 1PZ 0.01930 -0.02491 -0.06944 0.22412 -0.19192 9 3 C 1S -0.00083 -0.01111 0.00635 0.00408 0.02383 10 1PX 0.10201 -0.04645 -0.05185 -0.05436 -0.07572 11 1PY -0.10678 -0.01510 -0.07326 -0.03495 -0.05186 12 1PZ -0.06746 -0.04455 0.04641 0.00663 -0.01946 13 4 C 1S -0.06460 -0.02297 0.00025 0.02013 0.01250 14 1PX -0.02535 0.08150 0.11600 -0.14601 0.25892 15 1PY 0.12901 0.03480 -0.00374 0.00500 -0.04037 16 1PZ 0.15671 0.07178 0.02104 -0.05714 0.02966 17 5 H 1S 0.01822 0.00972 -0.08469 -0.03531 -0.02295 18 6 H 1S 0.00622 0.00897 -0.00871 0.02556 0.02911 19 7 C 1S 0.06102 -0.01284 0.02076 0.00431 -0.03456 20 1PX -0.04695 0.21077 -0.07000 0.03974 0.00783 21 1PY 0.20834 0.19434 -0.00273 0.04970 -0.07175 22 1PZ 0.04976 0.24478 -0.07024 0.04428 -0.01883 23 8 C 1S -0.03330 -0.00199 -0.02226 0.02664 0.02670 24 1PX -0.01158 -0.18483 0.08423 -0.13608 -0.09370 25 1PY -0.10065 -0.18703 0.03094 -0.04134 -0.02810 26 1PZ -0.04972 -0.22206 0.07865 -0.05108 -0.03119 27 9 S 1S -0.17369 -0.03120 0.02547 0.24748 -0.09890 28 1PX 0.25507 -0.04837 0.09321 -0.29218 -0.25584 29 1PY -0.15135 0.05854 0.09757 0.12717 0.56404 30 1PZ -0.10094 -0.09176 -0.05244 0.06037 -0.28649 31 1D 0 -0.03456 0.03525 0.07375 -0.06063 -0.02086 32 1D+1 0.01321 0.05058 0.07893 -0.16230 0.11473 33 1D-1 0.01721 0.04068 0.09578 -0.04480 0.19530 34 1D+2 -0.10307 0.03219 0.02959 0.01084 -0.01369 35 1D-2 0.00287 0.02425 -0.07427 -0.11441 -0.06747 36 10 O 1S -0.00542 -0.02927 -0.04256 -0.01535 -0.08284 37 1PX -0.28624 0.12669 -0.04685 0.09390 0.09965 38 1PY 0.44315 0.00674 0.29775 -0.06467 -0.04393 39 1PZ 0.25723 0.04757 -0.16566 -0.16408 -0.13894 40 11 C 1S -0.02053 0.00398 0.00046 0.00675 0.01284 41 1PX 0.14179 0.23785 -0.05239 0.06186 0.03093 42 1PY 0.03444 0.30347 -0.07908 0.08694 0.06206 43 1PZ 0.09757 0.30196 -0.07381 0.09191 0.06591 44 12 C 1S 0.01731 0.00754 0.00835 -0.01228 0.00339 45 1PX -0.09635 -0.28585 0.08977 -0.12640 0.08689 46 1PY -0.01523 -0.23170 0.10707 -0.15392 0.07852 47 1PZ -0.07686 -0.27337 0.09608 -0.15886 0.08552 48 13 H 1S 0.06615 -0.01306 0.01212 -0.00129 -0.01289 49 14 H 1S -0.03113 0.00393 -0.00491 -0.00228 0.00336 50 15 H 1S -0.01860 -0.00779 -0.00801 0.02560 0.00570 51 16 H 1S -0.00774 0.00519 -0.00492 -0.01095 -0.00234 52 17 H 1S 0.06979 0.02523 0.00877 0.00541 -0.00219 53 18 H 1S -0.06478 -0.02049 0.02145 -0.02732 0.03619 54 19 O 1S -0.04947 -0.00429 0.00385 0.01962 0.03949 55 1PX 0.36514 -0.26911 0.38287 0.63047 0.11686 56 1PY -0.00835 0.29784 0.56102 -0.21853 -0.00124 57 1PZ 0.40224 -0.23225 -0.49304 -0.09608 0.39701 31 32 33 34 35 V V V V V Eigenvalues -- -0.01946 -0.00423 0.01613 0.03386 0.05538 1 1 C 1S -0.01676 0.05125 -0.01791 -0.02905 -0.04024 2 1PX 0.32653 0.09385 0.55832 -0.03808 -0.04432 3 1PY -0.02932 -0.09379 -0.03823 0.06652 0.07562 4 1PZ 0.09779 0.01679 0.15113 -0.01093 -0.01707 5 2 C 1S -0.05536 0.02519 0.11274 -0.12638 0.07478 6 1PX 0.12811 -0.05939 -0.18712 0.23442 -0.08193 7 1PY 0.00957 -0.02829 -0.01846 0.05692 0.01426 8 1PZ 0.12369 -0.06568 -0.18577 0.21402 -0.08796 9 3 C 1S 0.04296 0.01083 0.00683 -0.06952 0.05131 10 1PX -0.17723 -0.04606 -0.01480 0.16811 -0.10950 11 1PY -0.08904 -0.01988 0.01503 0.06081 -0.11120 12 1PZ -0.03672 -0.02170 0.00447 0.01793 -0.05382 13 4 C 1S 0.02267 0.02064 -0.01748 0.02492 0.03590 14 1PX -0.29625 -0.05800 -0.51321 0.01854 0.09928 15 1PY 0.01658 -0.01006 0.06944 -0.02060 -0.04036 16 1PZ -0.10212 -0.03818 -0.10873 -0.03728 -0.04541 17 5 H 1S -0.06629 0.02042 0.03460 0.01133 0.00775 18 6 H 1S 0.03990 -0.01004 -0.02109 -0.01498 -0.01353 19 7 C 1S 0.03432 0.00506 0.02834 -0.00787 -0.01860 20 1PX -0.09314 -0.19711 0.01112 -0.11649 -0.23536 21 1PY -0.02465 -0.20699 0.08911 -0.15440 -0.30982 22 1PZ -0.08107 -0.22681 0.03320 -0.15141 -0.29486 23 8 C 1S -0.05895 -0.00758 -0.02436 0.03106 0.00171 24 1PX 0.04990 -0.23641 0.08041 -0.05119 0.32753 25 1PY -0.05146 -0.21515 0.03609 -0.01544 0.28439 26 1PZ -0.04263 -0.25290 0.02722 -0.01880 0.33611 27 9 S 1S 0.13871 -0.03476 -0.14016 -0.03047 -0.03467 28 1PX 0.46221 -0.19933 -0.28071 0.20578 -0.07793 29 1PY 0.22912 -0.23377 0.10061 0.29400 -0.09118 30 1PZ -0.26084 -0.01412 0.17412 0.53493 -0.01849 31 1D 0 -0.04229 0.00190 0.09341 0.05594 0.07224 32 1D+1 0.12685 -0.05692 0.00025 -0.14572 0.04178 33 1D-1 0.04645 -0.13397 0.06110 0.23829 -0.07631 34 1D+2 -0.02575 0.05299 0.00637 -0.18914 0.01714 35 1D-2 -0.07071 0.02137 0.03044 -0.00350 0.05892 36 10 O 1S -0.15708 0.01661 0.04121 0.07470 -0.03006 37 1PX -0.06317 -0.11007 -0.05380 0.04119 -0.14499 38 1PY 0.09958 -0.03931 -0.16098 -0.03022 -0.04950 39 1PZ -0.38229 0.09572 0.11097 0.04133 0.00738 40 11 C 1S 0.00031 0.00574 -0.00656 -0.00412 0.00607 41 1PX 0.09296 0.23726 -0.03751 0.11885 0.19030 42 1PY 0.10659 0.29282 -0.05543 0.13529 0.23302 43 1PZ 0.10561 0.30298 -0.05818 0.13810 0.24170 44 12 C 1S 0.00502 0.00251 0.01849 -0.01718 -0.00154 45 1PX 0.01608 0.31035 -0.06487 0.04107 -0.25228 46 1PY 0.02668 0.27267 -0.02449 0.00552 -0.22290 47 1PZ 0.01783 0.30889 -0.05832 0.03684 -0.25047 48 13 H 1S 0.00664 0.00135 0.01126 0.00046 -0.00857 49 14 H 1S -0.00285 -0.00502 -0.00398 -0.00301 0.00098 50 15 H 1S -0.01396 -0.00580 -0.01061 0.00809 0.00096 51 16 H 1S 0.00215 0.00131 0.00448 -0.00170 0.00198 52 17 H 1S 0.00661 0.00942 0.00165 -0.02817 -0.00570 53 18 H 1S -0.00085 -0.00367 0.01928 -0.01163 0.03483 54 19 O 1S -0.01200 -0.02664 0.04006 0.09378 -0.00985 55 1PX -0.18044 0.05216 0.10740 -0.06803 0.03481 56 1PY -0.20762 -0.03641 0.16354 0.33210 -0.02347 57 1PZ 0.02080 -0.11687 0.16552 0.21466 -0.01619 36 37 38 39 40 V V V V V Eigenvalues -- 0.10031 0.10490 0.11905 0.12419 0.12573 1 1 C 1S 0.07381 -0.15561 -0.11036 0.09036 0.13884 2 1PX 0.02932 0.07914 -0.02953 0.02666 -0.08733 3 1PY -0.11465 0.37479 0.16032 -0.21939 -0.29550 4 1PZ -0.05026 0.05179 0.07905 0.07373 0.06801 5 2 C 1S 0.06724 0.06582 0.19640 -0.22101 -0.04606 6 1PX 0.18207 -0.12970 0.23095 -0.27712 0.03700 7 1PY -0.20955 0.44504 0.11756 -0.11409 -0.32106 8 1PZ -0.15566 0.13404 -0.05236 0.24232 -0.06206 9 3 C 1S -0.16459 -0.08296 0.42999 0.00842 0.01168 10 1PX 0.55481 0.13098 0.08771 0.21434 -0.18354 11 1PY 0.03613 0.37995 -0.13748 -0.09260 0.45042 12 1PZ -0.01216 0.16194 0.37365 0.07113 0.27475 13 4 C 1S 0.05486 -0.06379 -0.17731 0.03401 -0.15180 14 1PX -0.09899 -0.06082 -0.07444 -0.09536 -0.03049 15 1PY -0.04578 0.14268 0.16230 -0.05673 0.12508 16 1PZ -0.15866 0.09100 0.31854 0.03798 0.37269 17 5 H 1S -0.05683 -0.05734 0.03550 0.07823 0.03106 18 6 H 1S 0.05885 0.05034 0.01177 -0.21731 -0.07998 19 7 C 1S -0.06259 0.02786 -0.16260 0.04486 0.19327 20 1PX 0.06526 -0.15596 0.18976 -0.02061 -0.26418 21 1PY -0.14732 0.08879 -0.31975 -0.29903 0.09532 22 1PZ -0.11234 -0.15618 0.13234 0.23408 -0.06160 23 8 C 1S -0.09020 0.13726 -0.14031 0.06976 -0.12589 24 1PX 0.28495 -0.17173 0.11207 -0.31648 0.13154 25 1PY -0.04187 0.14601 -0.16912 -0.03308 -0.02835 26 1PZ -0.12672 0.03311 -0.05410 0.39019 0.06031 27 9 S 1S 0.04548 0.04809 0.00151 0.02987 -0.00637 28 1PX -0.03530 -0.01799 -0.02301 0.01306 0.00714 29 1PY 0.00957 -0.05456 -0.01958 -0.01653 0.03888 30 1PZ -0.13504 -0.12563 0.04309 -0.03650 -0.00089 31 1D 0 -0.20511 -0.04368 0.08553 0.12907 -0.04576 32 1D+1 0.21078 0.17634 0.11304 0.29459 -0.06981 33 1D-1 0.12637 0.15659 0.04531 0.09876 0.07175 34 1D+2 0.12682 0.13941 0.05096 -0.03192 0.11171 35 1D-2 -0.08113 0.06112 0.04491 -0.02383 -0.23162 36 10 O 1S 0.10882 0.06721 0.00406 0.03409 0.02094 37 1PX 0.29971 0.21087 -0.09997 0.06932 0.07073 38 1PY 0.18052 0.06515 -0.03575 0.04397 -0.04375 39 1PZ 0.13408 0.05859 -0.05245 0.05501 -0.00586 40 11 C 1S -0.05794 0.02291 0.02092 0.02028 0.00032 41 1PX 0.11644 -0.00291 0.01273 -0.02451 -0.00094 42 1PY 0.02189 0.06534 -0.03766 -0.01379 0.05622 43 1PZ 0.00008 0.04815 0.03626 0.06952 0.04018 44 12 C 1S -0.02285 0.03408 -0.01576 -0.04250 0.01824 45 1PX 0.00859 -0.03684 0.05325 -0.02261 -0.03824 46 1PY -0.05345 0.05825 -0.02828 -0.07405 -0.01781 47 1PZ -0.03430 -0.00970 0.01737 0.06810 -0.03233 48 13 H 1S -0.02530 0.05493 -0.12557 -0.06567 0.06570 49 14 H 1S 0.00096 -0.04369 0.07626 0.09657 -0.00398 50 15 H 1S -0.07425 0.04935 -0.06334 0.12396 -0.01489 51 16 H 1S 0.05008 -0.00453 0.01147 -0.12446 -0.01823 52 17 H 1S 0.00649 -0.15494 0.01425 0.06693 0.02812 53 18 H 1S 0.06500 -0.07948 -0.07492 -0.07242 -0.11168 54 19 O 1S -0.01631 -0.02468 0.00097 -0.01144 0.00516 55 1PX 0.02600 0.02950 0.02040 0.02174 -0.03082 56 1PY -0.05180 -0.09615 -0.01310 -0.06763 0.00989 57 1PZ -0.04307 -0.06255 0.00659 -0.03189 0.02567 41 42 43 44 45 V V V V V Eigenvalues -- 0.13283 0.13964 0.14588 0.15416 0.17011 1 1 C 1S 0.02463 0.07269 -0.02101 0.02967 0.24407 2 1PX -0.06947 -0.02162 -0.00784 0.00032 0.05927 3 1PY -0.04456 -0.19593 0.04471 -0.13700 0.10247 4 1PZ -0.03954 0.08051 -0.01908 0.03228 -0.14195 5 2 C 1S -0.02381 -0.20171 -0.01171 -0.12938 0.05042 6 1PX 0.25069 -0.15680 0.01822 -0.07448 -0.03112 7 1PY -0.09825 -0.10138 0.05878 -0.08638 -0.07833 8 1PZ 0.05139 0.08066 0.05600 -0.02669 0.02291 9 3 C 1S -0.09387 0.20143 -0.01588 0.04193 0.16541 10 1PX -0.17793 0.06922 -0.01820 0.04588 0.17215 11 1PY 0.05851 -0.04248 -0.13388 -0.00984 0.20675 12 1PZ -0.08856 0.08655 -0.08243 0.04423 -0.12314 13 4 C 1S 0.02565 -0.03557 0.04353 -0.01646 -0.14844 14 1PX 0.06792 -0.05781 0.02552 -0.03813 0.03522 15 1PY -0.03232 -0.00665 -0.04675 -0.03464 0.20935 16 1PZ -0.02920 0.16104 -0.08443 0.06901 -0.14159 17 5 H 1S 0.02469 -0.10599 0.03226 -0.01542 -0.40265 18 6 H 1S -0.00477 0.00448 -0.00475 0.07082 -0.09702 19 7 C 1S 0.09202 -0.38298 -0.03188 -0.04938 0.06426 20 1PX -0.05869 0.20650 0.04866 0.01606 0.01456 21 1PY 0.16193 0.13600 -0.00051 -0.03102 -0.06894 22 1PZ -0.03677 -0.33148 0.00810 -0.01091 0.02195 23 8 C 1S -0.06159 0.41587 0.02254 0.06281 0.00521 24 1PX 0.08094 0.03108 -0.01878 -0.02396 0.01166 25 1PY -0.07094 0.30667 0.01258 0.03369 -0.06355 26 1PZ -0.12427 -0.25993 -0.01062 0.03703 0.04924 27 9 S 1S 0.02868 0.00426 -0.01525 0.01710 0.01787 28 1PX -0.04910 0.01089 0.04373 0.05192 0.03109 29 1PY -0.01163 0.00055 -0.05173 0.05245 0.10345 30 1PZ 0.08529 0.00577 0.01843 -0.04388 -0.08120 31 1D 0 0.48751 0.14832 0.34564 -0.15251 0.45212 32 1D+1 0.56220 0.09719 -0.18911 -0.36602 -0.20753 33 1D-1 0.16568 -0.01738 0.27572 0.22670 -0.39095 34 1D+2 0.08304 -0.09662 0.68590 0.40211 0.03087 35 1D-2 0.38459 -0.08774 -0.45581 0.71625 0.09244 36 10 O 1S -0.00676 0.00038 -0.00531 -0.01675 -0.00587 37 1PX -0.04637 -0.02025 -0.11350 -0.00849 0.14893 38 1PY -0.08451 -0.00997 0.02882 0.08669 0.11328 39 1PZ 0.05840 -0.00573 0.08912 -0.10975 -0.06242 40 11 C 1S -0.02324 0.05958 -0.00085 0.01609 -0.02513 41 1PX 0.00278 -0.00940 0.00049 -0.00737 0.05222 42 1PY 0.00196 0.04752 -0.01159 0.00473 -0.01642 43 1PZ -0.03815 -0.02681 -0.01025 0.01391 -0.01470 44 12 C 1S 0.00349 -0.07213 -0.00167 -0.02332 -0.02383 45 1PX 0.03094 0.03591 0.00214 -0.00318 0.01821 46 1PY 0.01742 -0.02025 0.00373 -0.02339 -0.05467 47 1PZ 0.00579 -0.03540 0.00143 0.00572 0.02925 48 13 H 1S 0.05079 0.01085 -0.00951 -0.01201 -0.02940 49 14 H 1S -0.02738 -0.14465 -0.00283 -0.00220 0.02302 50 15 H 1S -0.03808 -0.00261 0.00323 0.02279 -0.00135 51 16 H 1S 0.02130 0.13754 0.00453 -0.00499 -0.02918 52 17 H 1S 0.00078 0.07699 0.00623 0.06877 -0.09487 53 18 H 1S 0.02533 -0.08384 0.01949 -0.00539 -0.09894 54 19 O 1S -0.00109 -0.00132 -0.00191 0.00095 0.01005 55 1PX 0.10112 -0.00306 -0.06221 0.02995 -0.00604 56 1PY -0.08072 -0.02017 -0.04725 -0.00329 0.02803 57 1PZ 0.01222 -0.00188 0.06354 0.01635 0.09168 46 47 48 49 50 V V V V V Eigenvalues -- 0.17337 0.17874 0.18381 0.19331 0.19630 1 1 C 1S 0.29429 -0.10732 -0.26512 -0.26237 0.18240 2 1PX 0.10308 -0.00048 -0.02198 0.11913 0.01859 3 1PY 0.04452 -0.01596 -0.16939 -0.11470 0.11441 4 1PZ -0.32912 0.03481 0.04069 -0.50375 -0.05309 5 2 C 1S -0.31145 0.20036 -0.18972 0.09839 0.09069 6 1PX 0.01058 -0.04973 0.05476 -0.05342 -0.00587 7 1PY 0.04380 -0.05814 0.15654 -0.05492 -0.13883 8 1PZ -0.23061 -0.00767 -0.24579 0.21475 0.11706 9 3 C 1S 0.10151 -0.00248 -0.17015 0.06897 -0.09968 10 1PX -0.04784 0.03604 0.12024 0.00167 0.01999 11 1PY 0.01218 0.03112 0.01487 0.06313 -0.09475 12 1PZ 0.04439 -0.04027 0.15947 0.06577 0.17169 13 4 C 1S -0.34926 0.09074 0.07249 -0.17878 -0.18611 14 1PX 0.07405 -0.02292 -0.08815 -0.00717 0.02523 15 1PY 0.18914 -0.02565 -0.16278 0.05593 -0.00796 16 1PZ -0.21565 0.05654 0.17797 0.04419 -0.13601 17 5 H 1S -0.04160 -0.05084 0.20405 -0.03323 0.22062 18 6 H 1S 0.45039 -0.17782 0.39143 -0.25640 -0.19543 19 7 C 1S -0.04305 0.05245 -0.02535 -0.09387 -0.02691 20 1PX -0.04511 0.03368 -0.06415 -0.06466 0.05845 21 1PY -0.03412 -0.00568 -0.03241 0.01817 -0.04728 22 1PZ 0.06152 -0.02749 0.02521 0.01948 -0.02851 23 8 C 1S 0.00072 -0.02033 -0.08670 0.02892 -0.33496 24 1PX -0.06130 0.05634 -0.06274 -0.00069 -0.15971 25 1PY 0.01276 -0.03488 0.05588 0.01572 0.37803 26 1PZ 0.07899 -0.02048 0.02757 -0.03673 -0.16106 27 9 S 1S -0.00067 0.03878 0.02224 0.00110 0.01253 28 1PX -0.01928 -0.04774 0.02298 0.01181 0.00706 29 1PY -0.08452 -0.12233 0.05484 0.00766 0.02141 30 1PZ 0.01569 -0.17667 -0.08296 0.01160 -0.03153 31 1D 0 -0.01828 0.30824 0.41475 -0.05849 0.06057 32 1D+1 0.03079 -0.37426 -0.13946 0.03422 -0.04979 33 1D-1 0.32151 0.53593 -0.27190 -0.03956 -0.01799 34 1D+2 -0.15468 -0.45277 -0.08287 0.06132 -0.01806 35 1D-2 -0.07610 0.01547 -0.00309 0.00651 0.05200 36 10 O 1S 0.00567 0.00050 0.00631 0.00367 -0.00142 37 1PX -0.07712 0.03084 0.17593 0.00025 0.04297 38 1PY -0.06157 0.04097 0.13000 -0.00951 0.04424 39 1PZ 0.03332 0.03070 -0.05066 -0.01480 -0.02895 40 11 C 1S 0.04450 -0.03603 0.01549 0.06204 -0.01298 41 1PX -0.06097 0.05764 -0.04717 -0.08772 0.04205 42 1PY -0.00052 -0.01148 0.00651 0.03322 -0.03627 43 1PZ 0.05191 -0.03275 0.05402 0.04228 0.01166 44 12 C 1S -0.01145 0.00271 0.04590 0.00023 0.21838 45 1PX -0.02910 0.02721 -0.06283 0.00828 -0.19583 46 1PY 0.00715 -0.02183 0.08576 0.00296 0.44473 47 1PZ 0.01326 -0.00810 -0.01761 -0.00160 -0.19529 48 13 H 1S -0.01430 -0.00872 0.00826 0.02449 -0.05638 49 14 H 1S 0.03012 -0.00435 0.03402 -0.01270 0.02564 50 15 H 1S 0.05412 -0.04370 0.04540 -0.00922 0.06749 51 16 H 1S -0.03196 0.01224 -0.01501 0.01542 0.15007 52 17 H 1S 0.09249 -0.04730 0.11010 0.08479 0.13858 53 18 H 1S 0.04726 0.06701 0.21862 0.64908 -0.12098 54 19 O 1S -0.01768 -0.05317 -0.00019 0.00406 -0.00166 55 1PX -0.00763 -0.02596 -0.01240 0.00148 -0.00063 56 1PY -0.07705 -0.22024 -0.00707 0.01832 -0.00954 57 1PZ -0.08636 -0.17683 0.04077 0.01331 0.00267 51 52 53 54 55 V V V V V Eigenvalues -- 0.19763 0.20035 0.20200 0.20971 0.21673 1 1 C 1S 0.17605 -0.01554 0.00500 0.01359 -0.01656 2 1PX 0.04847 0.03322 -0.00171 -0.00850 0.00149 3 1PY 0.12453 0.02457 0.19557 0.01225 -0.03076 4 1PZ -0.08381 -0.09632 0.08249 0.01637 -0.00123 5 2 C 1S 0.07603 -0.03268 0.11534 0.06254 -0.06359 6 1PX -0.04625 -0.04079 0.01004 0.05388 -0.02097 7 1PY -0.04198 0.05077 0.06073 -0.03723 0.03351 8 1PZ 0.05431 0.01698 0.03180 -0.01763 -0.02058 9 3 C 1S -0.27851 -0.04227 -0.01688 0.04701 0.06094 10 1PX -0.02886 -0.08949 0.02734 0.04795 0.02571 11 1PY -0.17676 0.01672 0.10000 -0.06435 -0.00269 12 1PZ 0.34186 0.14724 -0.07029 0.01032 -0.02869 13 4 C 1S -0.09099 -0.14971 -0.32971 0.02249 0.02253 14 1PX 0.04641 0.00336 -0.04539 -0.00029 -0.00648 15 1PY 0.16285 -0.05105 -0.48683 0.03583 0.01826 16 1PZ -0.17823 0.00934 -0.02791 -0.00604 0.02261 17 5 H 1S 0.50459 0.14067 -0.09436 -0.00226 -0.05034 18 6 H 1S -0.10715 0.02220 -0.06494 -0.02600 0.04557 19 7 C 1S -0.11501 0.39216 -0.04198 -0.09537 0.11343 20 1PX -0.08728 0.37456 -0.11150 0.01417 0.03773 21 1PY 0.08439 -0.06471 0.03520 -0.08730 -0.16316 22 1PZ -0.01821 -0.26991 0.04668 0.08061 0.12702 23 8 C 1S 0.22142 0.09983 0.05410 -0.08537 -0.08065 24 1PX 0.14458 -0.03340 0.06764 0.07456 -0.12579 25 1PY -0.18469 -0.04627 -0.10998 0.02150 -0.05957 26 1PZ 0.02295 0.06352 0.01582 -0.09764 0.17896 27 9 S 1S 0.01695 0.00023 0.00142 0.00087 -0.00214 28 1PX 0.01064 0.00748 -0.01024 -0.00519 0.00382 29 1PY 0.03258 0.00705 -0.00553 -0.00140 -0.00235 30 1PZ -0.06968 -0.00147 -0.01640 -0.00444 0.00842 31 1D 0 0.10822 -0.00861 0.01221 0.01112 -0.00738 32 1D+1 -0.10115 0.00758 -0.01732 -0.01543 0.01002 33 1D-1 -0.08602 -0.03964 -0.00810 0.01249 0.00056 34 1D+2 -0.02404 0.01468 -0.01894 -0.01172 0.00849 35 1D-2 0.04496 -0.00405 -0.01436 0.00469 -0.00420 36 10 O 1S -0.00683 -0.00419 0.00637 0.00011 0.00128 37 1PX 0.08978 0.01387 0.02763 -0.00912 -0.01119 38 1PY 0.08023 -0.01192 0.00146 0.00905 -0.00478 39 1PZ -0.05017 -0.02120 0.00748 -0.00227 0.00213 40 11 C 1S 0.05185 -0.22353 0.03622 -0.00896 0.00019 41 1PX -0.12210 0.48589 -0.11316 -0.18292 -0.02304 42 1PY 0.07839 -0.05039 0.07122 0.37310 0.31439 43 1PZ 0.02363 -0.33187 0.02488 -0.21775 -0.28865 44 12 C 1S -0.13515 -0.03054 -0.03306 0.01298 -0.12664 45 1PX 0.17854 -0.02955 0.07387 -0.32427 0.23549 46 1PY -0.23992 -0.09226 -0.10776 0.02648 0.12826 47 1PZ 0.02841 0.11542 0.02341 0.30449 -0.34972 48 13 H 1S 0.10371 -0.09625 0.09635 0.40927 0.29060 49 14 H 1S -0.05886 -0.17511 -0.02187 -0.31736 -0.36020 50 15 H 1S -0.12813 0.08159 -0.07068 0.36679 -0.20143 51 16 H 1S 0.03092 -0.12753 -0.01664 -0.32881 0.46610 52 17 H 1S -0.09593 0.15228 0.66988 -0.04460 -0.02725 53 18 H 1S -0.09012 0.07899 -0.13050 -0.02444 0.01976 54 19 O 1S -0.00301 0.00185 -0.00223 -0.00114 0.00076 55 1PX -0.00413 -0.00047 0.00012 0.00011 -0.00055 56 1PY -0.01129 0.00812 -0.00527 -0.00498 0.00309 57 1PZ 0.01012 0.00851 -0.00389 -0.00314 0.00080 56 57 V V Eigenvalues -- 0.21916 0.22973 1 1 C 1S 0.00988 -0.00826 2 1PX -0.00508 -0.00243 3 1PY -0.01109 0.02237 4 1PZ 0.00969 0.01387 5 2 C 1S -0.01833 0.05160 6 1PX 0.00099 0.02998 7 1PY -0.01585 0.00331 8 1PZ 0.00141 -0.01787 9 3 C 1S -0.01021 -0.04073 10 1PX 0.02258 -0.00672 11 1PY 0.00088 0.02532 12 1PZ -0.02274 -0.01857 13 4 C 1S 0.01744 0.00201 14 1PX -0.00062 -0.00028 15 1PY 0.00451 -0.02470 16 1PZ -0.00812 -0.00902 17 5 H 1S 0.00366 0.01524 18 6 H 1S 0.01620 -0.02450 19 7 C 1S -0.06065 -0.02571 20 1PX -0.12011 -0.14724 21 1PY -0.00247 0.05740 22 1PZ 0.10067 0.07390 23 8 C 1S -0.07080 0.01863 24 1PX -0.05324 0.10612 25 1PY 0.08952 -0.15012 26 1PZ -0.01584 0.02219 27 9 S 1S 0.00095 0.00030 28 1PX 0.00100 -0.00553 29 1PY 0.00047 0.00045 30 1PZ 0.00139 -0.00671 31 1D 0 0.00603 0.00597 32 1D+1 0.00351 -0.00974 33 1D-1 0.00091 -0.00180 34 1D+2 -0.00124 -0.00645 35 1D-2 0.00229 -0.00206 36 10 O 1S 0.00241 0.00102 37 1PX 0.00493 0.01110 38 1PY 0.00611 0.00275 39 1PZ 0.00371 0.00374 40 11 C 1S 0.46934 0.38435 41 1PX 0.12146 0.12655 42 1PY 0.02804 -0.08475 43 1PZ -0.13560 -0.02800 44 12 C 1S 0.38974 -0.43605 45 1PX 0.08366 -0.14180 46 1PY -0.11961 0.13785 47 1PZ 0.01571 0.02753 48 13 H 1S -0.32270 -0.39866 49 14 H 1S -0.45670 -0.25198 50 15 H 1S -0.34342 0.47014 51 16 H 1S -0.30679 0.28192 52 17 H 1S -0.01543 0.01578 53 18 H 1S -0.01070 -0.00927 54 19 O 1S 0.00008 -0.00070 55 1PX 0.00038 0.00009 56 1PY -0.00012 -0.00181 57 1PZ -0.00013 -0.00111 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.11007 2 1PX -0.01359 0.99723 3 1PY 0.03470 -0.00912 0.95126 4 1PZ 0.07215 -0.01579 0.02520 1.04743 5 2 C 1S 0.23765 -0.05748 -0.44469 -0.06820 1.13168 6 1PX 0.05171 0.18731 -0.08892 0.02881 -0.04948 7 1PY 0.45958 -0.08035 -0.67743 -0.08291 -0.03453 8 1PZ 0.05808 0.04281 -0.10976 0.08473 0.01511 9 3 C 1S 0.00133 -0.01788 0.00461 0.00328 -0.03552 10 1PX -0.00412 0.01441 0.00366 0.01018 0.01696 11 1PY 0.00170 0.02157 0.00111 0.02921 0.00680 12 1PZ -0.00643 -0.00673 -0.01947 0.01866 -0.01350 13 4 C 1S 0.31922 0.14046 0.26670 -0.40608 -0.00329 14 1PX -0.12666 0.84469 -0.20400 0.35518 0.00655 15 1PY -0.26551 -0.19050 -0.06051 0.26924 0.01360 16 1PZ 0.41414 0.35424 0.31221 -0.30799 -0.00074 17 5 H 1S 0.03561 0.01821 0.02371 -0.03683 0.01070 18 6 H 1S -0.00349 0.00299 -0.00151 0.00422 0.53891 19 7 C 1S -0.01671 -0.04353 0.01459 -0.00408 -0.01198 20 1PX 0.00867 0.04564 -0.00480 0.00625 0.00254 21 1PY -0.00594 -0.05877 0.00782 -0.01109 0.01699 22 1PZ -0.00892 0.01698 0.01346 0.00253 -0.01672 23 8 C 1S -0.00139 0.00700 0.00167 0.00680 0.23695 24 1PX -0.00001 -0.00291 -0.01180 -0.01260 -0.35208 25 1PY 0.00148 0.03112 -0.00980 -0.00214 0.15921 26 1PZ 0.00290 0.01048 -0.00702 0.00184 0.19348 27 9 S 1S -0.00400 0.02943 0.00295 0.01044 0.06205 28 1PX 0.00532 -0.01286 0.01996 -0.00271 0.30196 29 1PY 0.02867 -0.04594 -0.03960 -0.03963 -0.01575 30 1PZ -0.00117 -0.00351 0.00587 0.00870 0.21505 31 1D 0 -0.00315 -0.01212 0.00572 0.00032 0.04169 32 1D+1 -0.00014 -0.01794 0.00203 -0.00660 0.10404 33 1D-1 0.01807 -0.01793 -0.03472 -0.01124 0.02671 34 1D+2 -0.00765 0.00716 0.00859 0.00680 0.02576 35 1D-2 0.00857 -0.00648 -0.01633 -0.00683 0.02257 36 10 O 1S -0.00580 0.01929 0.00095 0.01188 0.00871 37 1PX -0.00273 0.07532 -0.02058 0.02624 -0.02535 38 1PY -0.00658 0.05829 0.00486 0.01661 0.03334 39 1PZ -0.02634 0.07037 0.01055 0.03097 -0.02752 40 11 C 1S 0.00380 0.00545 -0.00377 0.00017 0.01731 41 1PX -0.00797 -0.03233 0.00859 -0.00571 -0.02277 42 1PY -0.00199 -0.01994 0.00370 -0.00543 -0.00385 43 1PZ 0.00123 -0.02249 0.00247 -0.00762 0.01117 44 12 C 1S 0.01565 -0.01066 -0.02373 -0.00721 -0.01632 45 1PX -0.03469 0.00086 0.05631 0.00679 0.03334 46 1PY -0.00593 -0.02572 0.01430 -0.00614 -0.00709 47 1PZ -0.02831 -0.01057 0.04931 0.00325 -0.01029 48 13 H 1S -0.00141 -0.01286 0.00196 -0.00218 0.00554 49 14 H 1S -0.00132 0.00509 0.00130 0.00127 -0.00857 50 15 H 1S -0.00396 0.00547 0.00622 0.00335 0.05322 51 16 H 1S 0.00223 0.00052 -0.00353 -0.00143 -0.01997 52 17 H 1S -0.01716 -0.00898 0.00222 0.01360 0.04531 53 18 H 1S 0.58292 -0.15599 0.30012 0.71091 -0.02113 54 19 O 1S 0.00425 -0.00770 -0.00527 -0.00430 0.01670 55 1PX 0.00117 0.01919 -0.01397 0.00485 -0.09471 56 1PY 0.00762 0.00115 -0.01526 0.00087 0.04912 57 1PZ 0.03321 -0.03458 -0.04731 -0.02510 -0.04366 6 7 8 9 10 6 1PX 1.07945 7 1PY 0.00897 1.04221 8 1PZ 0.00200 -0.04022 1.11140 9 3 C 1S 0.00911 -0.01424 0.02060 1.10171 10 1PX -0.06612 0.00161 -0.02507 0.08571 0.81578 11 1PY -0.01111 -0.03598 -0.01961 0.06062 -0.05167 12 1PZ -0.02060 -0.02826 -0.02206 -0.03939 -0.05502 13 4 C 1S -0.00033 -0.00873 0.00947 0.23575 -0.07175 14 1PX -0.04016 0.02467 -0.01505 0.05208 0.15727 15 1PY 0.00322 0.02388 0.01308 -0.24389 0.05418 16 1PZ -0.01737 -0.02141 0.00626 -0.37435 0.11801 17 5 H 1S 0.00402 0.00463 0.00331 0.55235 0.19244 18 6 H 1S -0.22159 -0.39621 0.67450 0.01395 -0.00239 19 7 C 1S -0.02790 0.00513 0.01563 0.23847 0.28735 20 1PX 0.01512 -0.01037 0.00263 -0.27321 -0.19441 21 1PY 0.01439 -0.00326 -0.03280 0.32355 0.38865 22 1PZ -0.02979 0.01271 0.01998 -0.09592 -0.08607 23 8 C 1S 0.39329 -0.17835 -0.20033 -0.01042 -0.02279 24 1PX -0.39221 0.26216 0.29515 -0.00962 0.00150 25 1PY 0.27120 -0.01387 -0.09364 -0.00879 -0.02343 26 1PZ 0.33329 -0.11993 -0.03510 0.01086 0.02690 27 9 S 1S -0.12184 -0.01980 -0.13183 0.03189 -0.05543 28 1PX -0.41331 -0.06861 -0.46513 0.01226 0.02270 29 1PY 0.04380 0.10426 0.03220 0.03244 0.00155 30 1PZ -0.34292 -0.05444 -0.23673 -0.02743 -0.03131 31 1D 0 -0.09688 -0.01560 -0.02768 -0.01282 0.03479 32 1D+1 -0.16403 -0.01644 -0.16035 -0.00885 0.01066 33 1D-1 -0.04715 0.04294 -0.04312 0.00600 -0.03584 34 1D+2 -0.01906 -0.01875 -0.05662 0.00054 -0.00871 35 1D-2 -0.04157 0.02341 -0.03216 0.00305 0.00039 36 10 O 1S -0.02722 -0.01212 -0.00470 0.07040 -0.24489 37 1PX 0.03369 0.01712 0.02009 0.32804 -0.55308 38 1PY -0.05512 -0.00123 -0.06582 0.15393 -0.34132 39 1PZ 0.03627 -0.00194 0.06364 0.12826 -0.27374 40 11 C 1S 0.02977 -0.01208 -0.01516 -0.01908 -0.00896 41 1PX -0.04012 0.01600 0.01537 0.01704 0.02560 42 1PY -0.00081 0.00050 0.00052 -0.03503 0.00653 43 1PZ 0.01770 -0.01013 -0.01016 -0.00113 0.01534 44 12 C 1S -0.01205 0.01544 -0.00691 0.01748 0.02342 45 1PX 0.01114 -0.01984 -0.03353 -0.00604 -0.00451 46 1PY -0.04059 0.00265 -0.00329 0.02315 0.03689 47 1PZ -0.01778 -0.00602 -0.01934 -0.00818 -0.00496 48 13 H 1S 0.00301 -0.00199 -0.00596 0.05572 0.05221 49 14 H 1S -0.01181 0.00508 0.00932 -0.02085 -0.01657 50 15 H 1S 0.06832 -0.03688 -0.02918 0.00470 0.00266 51 16 H 1S -0.02285 0.01097 0.01060 -0.00750 -0.01016 52 17 H 1S 0.00988 0.07903 0.00910 -0.02177 0.01149 53 18 H 1S 0.00074 -0.02919 -0.00529 0.04425 -0.00773 54 19 O 1S -0.02382 0.00592 -0.01446 0.00060 -0.00329 55 1PX 0.13956 0.02578 0.14833 0.00291 -0.03128 56 1PY -0.06830 -0.00100 -0.02861 0.02856 -0.09659 57 1PZ 0.07858 0.04813 0.07985 -0.01030 0.04298 11 12 13 14 15 11 1PY 0.94014 12 1PZ -0.07698 1.00136 13 4 C 1S 0.24680 0.38629 1.13011 14 1PX 0.06165 0.11441 0.01200 1.01831 15 1PY -0.13457 -0.32866 0.06415 0.01210 1.08133 16 1PZ -0.35616 -0.45636 -0.03012 0.00530 0.00490 17 5 H 1S 0.42815 -0.65072 -0.01849 -0.00646 0.01616 18 6 H 1S -0.00083 0.00379 0.03668 -0.01933 -0.02428 19 7 C 1S -0.35817 0.09506 -0.01082 0.00546 0.01317 20 1PX 0.37852 -0.07366 0.01051 0.00085 -0.01884 21 1PY -0.33765 0.13292 -0.01106 0.03168 0.00778 22 1PZ 0.14947 0.06790 0.00601 0.02228 -0.02368 23 8 C 1S 0.01550 -0.01175 -0.01296 -0.04933 0.01537 24 1PX 0.02489 -0.01330 0.00309 0.06084 -0.01005 25 1PY 0.01104 -0.00177 -0.01029 -0.03775 0.01136 26 1PZ -0.02485 0.01223 -0.00150 -0.03987 0.00723 27 9 S 1S -0.02404 -0.02809 -0.00109 0.01503 -0.00329 28 1PX 0.03417 -0.00603 -0.01950 0.10334 0.00028 29 1PY -0.00263 -0.02234 -0.01341 -0.06842 0.01792 30 1PZ -0.02770 0.02456 0.00881 0.08442 -0.01211 31 1D 0 0.01662 0.00678 0.00445 0.02098 -0.00641 32 1D+1 0.00792 0.00323 -0.00696 0.03426 0.00211 33 1D-1 -0.02478 -0.00378 0.00162 -0.00298 0.00436 34 1D+2 -0.00712 -0.00030 0.00641 0.01938 -0.00734 35 1D-2 0.00084 0.00061 -0.00675 0.00698 0.00482 36 10 O 1S -0.12646 -0.05639 0.01434 0.03740 -0.01028 37 1PX -0.36285 -0.16613 0.01200 -0.00788 0.00778 38 1PY -0.00995 -0.05723 -0.04985 -0.00129 0.03379 39 1PZ -0.12221 0.07786 -0.04822 -0.01936 0.03649 40 11 C 1S 0.00545 0.00771 0.01457 -0.00538 -0.01303 41 1PX -0.01965 0.00822 -0.03728 -0.00240 0.03163 42 1PY 0.02547 -0.00714 -0.02003 -0.02158 0.01972 43 1PZ 0.01484 -0.00650 -0.01891 -0.01896 0.01722 44 12 C 1S -0.02559 0.00844 0.00185 0.01014 -0.00164 45 1PX 0.00838 -0.00233 -0.00476 -0.02297 0.00445 46 1PY -0.03255 0.00967 0.00111 0.00532 -0.00127 47 1PZ 0.00827 -0.00191 -0.00484 -0.01154 0.00332 48 13 H 1S -0.06137 0.01085 -0.00641 0.00399 0.00692 49 14 H 1S 0.02170 -0.00533 0.00367 0.00054 -0.00437 50 15 H 1S -0.00661 0.00241 -0.00110 -0.01531 0.00291 51 16 H 1S 0.01136 -0.00466 -0.00076 0.00498 -0.00023 52 17 H 1S -0.00628 -0.01742 0.58149 0.09554 0.78011 53 18 H 1S 0.04261 0.06693 -0.01528 0.00373 0.01183 54 19 O 1S -0.00297 0.00112 -0.00072 0.00082 0.00123 55 1PX -0.01732 -0.00196 0.00493 -0.05150 0.00313 56 1PY -0.04594 -0.00330 0.00037 0.00760 0.00294 57 1PZ 0.02126 0.00765 -0.00574 -0.06109 0.01409 16 17 18 19 20 16 1PZ 1.00564 17 5 H 1S 0.02095 0.84270 18 6 H 1S 0.03684 0.00876 0.82186 19 7 C 1S 0.01999 -0.01582 0.03862 1.10661 20 1PX -0.02461 0.01968 -0.01875 -0.01884 0.97326 21 1PY 0.02951 -0.02157 -0.03103 0.01558 0.00652 22 1PZ -0.00276 -0.00195 0.03915 0.00687 0.00528 23 8 C 1S -0.01196 0.03611 0.00132 0.27934 -0.13883 24 1PX 0.02525 0.01876 0.00313 0.14619 0.07250 25 1PY -0.00306 0.02823 -0.00228 0.25408 -0.07349 26 1PZ -0.00925 -0.04163 0.00982 -0.36764 0.21066 27 9 S 1S 0.00023 0.02011 -0.00442 -0.00764 0.00417 28 1PX 0.03720 0.06285 -0.03101 -0.02386 0.02154 29 1PY 0.01547 0.05199 -0.02124 0.00941 -0.02142 30 1PZ 0.00441 -0.06847 0.02624 -0.00319 0.02310 31 1D 0 -0.00401 0.00176 0.02502 0.00006 0.00171 32 1D+1 0.01227 -0.00837 -0.01541 0.00498 -0.00218 33 1D-1 -0.00345 -0.02204 -0.02174 0.00294 -0.00078 34 1D+2 -0.01187 -0.00485 -0.01234 -0.01063 0.00857 35 1D-2 0.00859 0.01148 -0.00715 -0.00508 0.00610 36 10 O 1S -0.01592 -0.01254 0.01133 0.00665 0.00497 37 1PX -0.01233 -0.00401 -0.00910 -0.04839 0.02609 38 1PY 0.06371 -0.00622 -0.02138 0.05060 -0.02108 39 1PZ 0.05391 -0.01933 0.04662 -0.00999 0.01167 40 11 C 1S -0.02127 -0.00791 -0.00532 0.33691 0.41361 41 1PX 0.05161 0.00949 0.00566 -0.44425 -0.15997 42 1PY 0.02342 0.00971 0.00026 0.08039 0.34466 43 1PZ 0.02195 -0.00054 -0.00549 0.27824 0.58160 44 12 C 1S 0.00216 -0.00674 -0.00976 -0.01086 0.00151 45 1PX -0.00491 0.00128 -0.00499 -0.00625 0.00143 46 1PY 0.00272 -0.00902 -0.01597 -0.01694 0.01009 47 1PZ -0.00287 0.00375 0.00032 0.02213 -0.01410 48 13 H 1S 0.01100 0.00175 -0.00226 -0.00632 -0.00510 49 14 H 1S -0.00450 0.01836 0.00859 -0.00962 -0.01630 50 15 H 1S -0.00353 -0.00312 0.00659 -0.01597 0.00564 51 16 H 1S 0.00146 0.00910 0.01728 0.05365 -0.01990 52 17 H 1S -0.02765 -0.00814 -0.00938 0.02720 -0.02979 53 18 H 1S -0.01775 -0.01380 -0.01247 0.00393 -0.00122 54 19 O 1S 0.00281 -0.00231 0.00181 0.00119 -0.00038 55 1PX -0.01428 -0.02285 0.01214 0.01240 -0.01610 56 1PY 0.00772 -0.03740 0.02345 0.00682 -0.00282 57 1PZ 0.00578 0.01444 -0.00462 0.01426 -0.01606 21 22 23 24 25 21 1PY 0.97592 22 1PZ 0.01395 0.97137 23 8 C 1S -0.26121 0.36917 1.08712 24 1PX -0.09548 0.24116 0.00922 0.93749 25 1PY -0.08432 0.35705 0.00421 0.02055 0.95862 26 1PZ 0.38541 -0.30994 -0.01341 0.02830 -0.00295 27 9 S 1S -0.01020 0.00002 0.01028 -0.00428 0.01446 28 1PX -0.02540 0.00426 0.00820 -0.02491 -0.01005 29 1PY 0.00847 -0.01130 -0.00087 0.01399 0.01088 30 1PZ 0.01397 0.01621 -0.01144 0.02013 -0.00685 31 1D 0 -0.00035 0.00370 -0.01575 0.02471 -0.01023 32 1D+1 0.01639 -0.00327 -0.00516 -0.00538 -0.00706 33 1D-1 0.00824 0.00172 -0.00999 0.01420 -0.00648 34 1D+2 -0.01238 0.00202 0.01183 -0.02351 0.00678 35 1D-2 -0.00236 0.00206 -0.00913 0.01469 -0.00334 36 10 O 1S 0.02472 0.00653 -0.00864 0.00731 -0.00497 37 1PX -0.05785 0.00294 -0.01505 0.02151 -0.00014 38 1PY 0.06929 -0.00233 0.00243 -0.00621 0.00047 39 1PZ -0.00248 0.00455 -0.02691 0.01876 -0.01692 40 11 C 1S -0.08234 -0.25915 -0.01115 -0.00555 -0.00639 41 1PX 0.34411 0.57878 0.01445 -0.00060 0.01620 42 1PY 0.41614 0.24747 0.01775 0.00064 0.01317 43 1PZ 0.23782 0.25105 -0.02032 0.00010 -0.01595 44 12 C 1S 0.01119 -0.01100 0.33583 0.21302 -0.42098 45 1PX 0.00228 -0.00101 -0.23153 0.30579 0.52157 46 1PY 0.01318 -0.02414 0.44812 0.52511 -0.16587 47 1PZ -0.00492 0.01954 -0.16479 0.19908 0.44749 48 13 H 1S -0.01470 0.01481 -0.01697 -0.00999 -0.01240 49 14 H 1S 0.01485 -0.00739 0.05502 0.02689 0.04038 50 15 H 1S 0.01547 -0.01883 -0.01047 0.01418 0.00387 51 16 H 1S -0.04561 0.05973 -0.00782 -0.02090 0.00906 52 17 H 1S 0.02771 -0.01254 0.00624 -0.00339 0.00631 53 18 H 1S 0.00309 0.00389 0.02573 -0.03574 0.01126 54 19 O 1S 0.00320 0.00059 -0.00229 0.00270 -0.00087 55 1PX 0.01300 -0.00573 -0.01356 0.01444 -0.00551 56 1PY 0.01360 0.00171 -0.01704 0.00999 -0.01450 57 1PZ 0.01932 -0.00384 -0.01150 0.01123 -0.00741 26 27 28 29 30 26 1PZ 0.94897 27 9 S 1S 0.01450 1.87708 28 1PX -0.03605 -0.25660 1.07963 29 1PY 0.00883 0.07635 -0.12477 0.84313 30 1PZ 0.00492 0.14190 -0.04254 0.07199 0.86954 31 1D 0 -0.00980 -0.02051 0.06566 0.00332 -0.02641 32 1D+1 -0.00597 -0.05624 0.09873 -0.07452 0.06929 33 1D-1 -0.00510 -0.00917 0.01388 -0.14415 -0.02995 34 1D+2 0.00071 0.01975 -0.00276 0.06772 0.07003 35 1D-2 -0.00435 -0.04701 0.06562 0.00591 -0.04579 36 10 O 1S 0.00411 0.02516 0.10839 0.12365 -0.17684 37 1PX 0.00989 -0.06376 0.00434 -0.23980 0.23275 38 1PY 0.01127 -0.12931 -0.23577 -0.01916 0.27540 39 1PZ -0.00050 0.10610 0.39688 0.39425 -0.33933 40 11 C 1S 0.00839 0.00362 0.00355 -0.00322 0.00274 41 1PX -0.01011 -0.00300 -0.00929 0.00063 0.00111 42 1PY -0.00458 0.00415 0.00124 -0.00935 0.00846 43 1PZ 0.02305 0.00595 0.00338 -0.00571 0.00461 44 12 C 1S 0.15036 0.00302 0.01378 0.00191 0.00958 45 1PX 0.19716 0.00281 0.06300 -0.01307 0.02572 46 1PY 0.44915 0.00655 0.07357 -0.00871 0.04167 47 1PZ 0.36309 0.00344 0.06658 -0.01058 0.03050 48 13 H 1S 0.02004 -0.00210 -0.00562 0.00526 -0.00353 49 14 H 1S -0.06097 0.00032 0.00069 -0.00214 0.00146 50 15 H 1S -0.02177 0.00151 -0.00489 -0.00114 -0.00525 51 16 H 1S 0.01064 0.00024 0.00512 -0.00013 0.00107 52 17 H 1S 0.00226 0.00439 0.00162 0.01160 0.00251 53 18 H 1S 0.01070 0.01298 0.03210 -0.01667 0.02369 54 19 O 1S -0.00031 0.03403 -0.00522 -0.13785 -0.12755 55 1PX 0.00188 0.09244 0.35540 -0.00536 0.00028 56 1PY -0.00803 0.15782 0.09335 -0.24360 -0.62454 57 1PZ -0.01001 0.14392 0.10024 -0.76060 -0.12304 31 32 33 34 35 31 1D 0 0.03445 32 1D+1 0.03638 0.10219 33 1D-1 0.02238 0.05177 0.06871 34 1D+2 0.01475 0.00651 -0.00254 0.03601 35 1D-2 0.00274 0.01796 -0.01067 -0.00664 0.04605 36 10 O 1S 0.02125 -0.01154 -0.04621 -0.00751 0.01511 37 1PX -0.02788 -0.03535 0.07428 0.09334 -0.01219 38 1PY -0.05250 0.16370 0.09961 -0.10449 -0.04569 39 1PZ -0.06805 -0.08921 -0.13617 -0.07184 0.15065 40 11 C 1S -0.00218 -0.00067 0.00041 0.00260 0.00000 41 1PX 0.00063 -0.00200 0.00466 -0.00082 0.00048 42 1PY -0.00244 -0.00510 0.00478 0.00410 0.00157 43 1PZ -0.00351 -0.00384 0.00441 0.00459 0.00129 44 12 C 1S 0.00306 0.00555 0.00471 -0.00215 0.00283 45 1PX 0.01097 0.01960 0.00330 0.00155 0.00714 46 1PY 0.01802 0.02410 0.01182 -0.00625 0.01123 47 1PZ 0.01397 0.01978 0.00741 -0.00185 0.00934 48 13 H 1S -0.00020 0.00246 0.00056 -0.00243 -0.00116 49 14 H 1S 0.00065 -0.00197 -0.00009 0.00067 0.00045 50 15 H 1S -0.00455 -0.00107 -0.00374 0.00339 -0.00286 51 16 H 1S 0.00136 0.00002 0.00130 -0.00061 0.00125 52 17 H 1S -0.00311 0.00151 0.00753 -0.00184 0.00330 53 18 H 1S 0.00444 0.00656 -0.00504 0.00735 -0.00305 54 19 O 1S 0.00632 0.00754 0.01768 -0.00575 0.00123 55 1PX -0.03970 -0.18158 -0.00010 -0.03260 -0.21439 56 1PY 0.14517 0.16632 0.24162 -0.00072 -0.01516 57 1PZ -0.10928 -0.03873 0.01511 -0.16610 0.06430 36 37 38 39 40 36 10 O 1S 1.88288 37 1PX -0.11120 1.41499 38 1PY -0.00523 -0.26898 1.71162 39 1PZ -0.20471 -0.03644 0.10762 1.49606 40 11 C 1S 0.00556 0.02065 0.00294 0.01186 1.12082 41 1PX 0.00539 0.02789 -0.00512 0.01051 0.05934 42 1PY 0.01606 0.06649 -0.00207 0.03215 -0.00885 43 1PZ 0.01641 0.07371 -0.00364 0.03248 -0.03534 44 12 C 1S 0.00250 0.00002 0.00532 0.00249 -0.01571 45 1PX 0.00058 -0.00245 -0.00183 -0.00428 -0.01580 46 1PY 0.00619 -0.00073 0.00595 0.00432 -0.00168 47 1PZ 0.00104 -0.00178 -0.00140 -0.00386 0.00614 48 13 H 1S -0.00026 -0.01439 0.00762 -0.00576 0.55467 49 14 H 1S 0.00031 0.00594 -0.00381 0.00264 0.55651 50 15 H 1S -0.00096 -0.00282 0.00137 -0.00343 0.00037 51 16 H 1S -0.00097 0.00022 -0.00213 -0.00118 0.00631 52 17 H 1S 0.00883 0.03012 0.01752 0.02365 -0.00270 53 18 H 1S 0.00677 0.00099 -0.00095 -0.00065 0.00358 54 19 O 1S -0.00649 -0.00247 0.03246 0.00525 -0.00010 55 1PX -0.04380 -0.02694 0.08976 -0.13976 -0.00064 56 1PY -0.10058 0.00607 0.14252 -0.14658 0.00280 57 1PZ 0.05162 -0.08288 0.08213 0.14272 -0.00482 41 42 43 44 45 41 1PX 1.03573 42 1PY -0.02865 1.09760 43 1PZ 0.01022 -0.06613 1.05844 44 12 C 1S -0.00355 0.01511 -0.00388 1.12089 45 1PX -0.07831 -0.07710 -0.09579 0.03148 1.09526 46 1PY -0.05174 -0.07874 -0.07604 -0.05563 0.00440 47 1PZ -0.06429 -0.09483 -0.09071 0.02228 -0.06124 48 13 H 1S 0.50421 -0.60584 0.17806 0.00091 0.00606 49 14 H 1S 0.19590 0.47523 -0.62360 0.00576 0.00599 50 15 H 1S -0.00083 -0.00655 0.00812 0.55470 0.64273 51 16 H 1S 0.00187 -0.00473 -0.00004 0.55699 -0.28187 52 17 H 1S 0.00906 0.00351 0.00467 0.00405 -0.00569 53 18 H 1S -0.00700 -0.00316 -0.00222 -0.00354 0.01276 54 19 O 1S 0.00046 0.00004 0.00002 0.00117 0.00196 55 1PX 0.00825 0.00634 0.00599 -0.00301 -0.01611 56 1PY 0.01021 0.01576 0.01494 0.00467 0.01278 57 1PZ 0.00140 -0.01009 -0.00966 -0.00078 -0.00433 46 47 48 49 50 46 1PY 1.03505 47 1PZ -0.00264 1.10128 48 13 H 1S 0.00670 -0.00641 0.83858 49 14 H 1S -0.00120 -0.00055 0.00454 0.84121 50 15 H 1S -0.30613 -0.37977 0.03225 -0.00189 0.83267 51 16 H 1S -0.40607 0.63912 -0.00210 0.00694 0.00782 52 17 H 1S 0.00078 -0.00472 0.00677 -0.00256 0.00044 53 18 H 1S 0.00268 0.00929 -0.00010 0.00013 0.00604 54 19 O 1S 0.00424 0.00262 0.00034 -0.00009 -0.00066 55 1PX -0.01565 -0.01633 0.00327 -0.00066 0.00018 56 1PY 0.02149 0.01475 0.00000 0.00031 -0.00367 57 1PZ -0.00225 -0.00334 0.00551 -0.00176 -0.00162 51 52 53 54 55 51 16 H 1S 0.84121 52 17 H 1S -0.00003 0.83232 53 18 H 1S -0.00201 -0.00758 0.84435 54 19 O 1S 0.00016 0.00152 -0.00031 1.96554 55 1PX -0.00079 0.00178 -0.01303 -0.00589 1.82872 56 1PY -0.00015 0.00738 0.00120 -0.11818 -0.04878 57 1PZ 0.00088 0.00511 -0.02050 -0.11998 -0.07357 56 57 56 1PY 1.47217 57 1PZ -0.30569 1.38685 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.11007 2 1PX 0.00000 0.99723 3 1PY 0.00000 0.00000 0.95126 4 1PZ 0.00000 0.00000 0.00000 1.04743 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13168 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.07945 7 1PY 0.00000 1.04221 8 1PZ 0.00000 0.00000 1.11140 9 3 C 1S 0.00000 0.00000 0.00000 1.10171 10 1PX 0.00000 0.00000 0.00000 0.00000 0.81578 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.94014 12 1PZ 0.00000 1.00136 13 4 C 1S 0.00000 0.00000 1.13011 14 1PX 0.00000 0.00000 0.00000 1.01831 15 1PY 0.00000 0.00000 0.00000 0.00000 1.08133 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.00564 17 5 H 1S 0.00000 0.84270 18 6 H 1S 0.00000 0.00000 0.82186 19 7 C 1S 0.00000 0.00000 0.00000 1.10661 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97326 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97592 22 1PZ 0.00000 0.97137 23 8 C 1S 0.00000 0.00000 1.08712 24 1PX 0.00000 0.00000 0.00000 0.93749 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95862 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94897 27 9 S 1S 0.00000 1.87708 28 1PX 0.00000 0.00000 1.07963 29 1PY 0.00000 0.00000 0.00000 0.84313 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.86954 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1D 0 0.03445 32 1D+1 0.00000 0.10219 33 1D-1 0.00000 0.00000 0.06871 34 1D+2 0.00000 0.00000 0.00000 0.03601 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.04605 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 O 1S 1.88288 37 1PX 0.00000 1.41499 38 1PY 0.00000 0.00000 1.71162 39 1PZ 0.00000 0.00000 0.00000 1.49606 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.12082 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 1.03573 42 1PY 0.00000 1.09760 43 1PZ 0.00000 0.00000 1.05844 44 12 C 1S 0.00000 0.00000 0.00000 1.12089 45 1PX 0.00000 0.00000 0.00000 0.00000 1.09526 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.03505 47 1PZ 0.00000 1.10128 48 13 H 1S 0.00000 0.00000 0.83858 49 14 H 1S 0.00000 0.00000 0.00000 0.84121 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83267 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.84121 52 17 H 1S 0.00000 0.83232 53 18 H 1S 0.00000 0.00000 0.84435 54 19 O 1S 0.00000 0.00000 0.00000 1.96554 55 1PX 0.00000 0.00000 0.00000 0.00000 1.82872 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.47217 57 1PZ 0.00000 1.38685 Gross orbital populations: 1 1 1 C 1S 1.11007 2 1PX 0.99723 3 1PY 0.95126 4 1PZ 1.04743 5 2 C 1S 1.13168 6 1PX 1.07945 7 1PY 1.04221 8 1PZ 1.11140 9 3 C 1S 1.10171 10 1PX 0.81578 11 1PY 0.94014 12 1PZ 1.00136 13 4 C 1S 1.13011 14 1PX 1.01831 15 1PY 1.08133 16 1PZ 1.00564 17 5 H 1S 0.84270 18 6 H 1S 0.82186 19 7 C 1S 1.10661 20 1PX 0.97326 21 1PY 0.97592 22 1PZ 0.97137 23 8 C 1S 1.08712 24 1PX 0.93749 25 1PY 0.95862 26 1PZ 0.94897 27 9 S 1S 1.87708 28 1PX 1.07963 29 1PY 0.84313 30 1PZ 0.86954 31 1D 0 0.03445 32 1D+1 0.10219 33 1D-1 0.06871 34 1D+2 0.03601 35 1D-2 0.04605 36 10 O 1S 1.88288 37 1PX 1.41499 38 1PY 1.71162 39 1PZ 1.49606 40 11 C 1S 1.12082 41 1PX 1.03573 42 1PY 1.09760 43 1PZ 1.05844 44 12 C 1S 1.12089 45 1PX 1.09526 46 1PY 1.03505 47 1PZ 1.10128 48 13 H 1S 0.83858 49 14 H 1S 0.84121 50 15 H 1S 0.83267 51 16 H 1S 0.84121 52 17 H 1S 0.83232 53 18 H 1S 0.84435 54 19 O 1S 1.96554 55 1PX 1.82872 56 1PY 1.47217 57 1PZ 1.38685 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.105985 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.364724 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.858999 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.235379 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.842702 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821856 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.027154 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.932182 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.956779 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.505553 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312586 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.352478 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.838581 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.841211 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.832671 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.841206 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.832319 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844355 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.653279 Mulliken charges: 1 1 C -0.105985 2 C -0.364724 3 C 0.141001 4 C -0.235379 5 H 0.157298 6 H 0.178144 7 C -0.027154 8 C 0.067818 9 S 1.043221 10 O -0.505553 11 C -0.312586 12 C -0.352478 13 H 0.161419 14 H 0.158789 15 H 0.167329 16 H 0.158794 17 H 0.167681 18 H 0.155645 19 O -0.653279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.049660 2 C -0.186580 3 C 0.298299 4 C -0.067699 7 C -0.027154 8 C 0.067818 9 S 1.043221 10 O -0.505553 11 C 0.007622 12 C -0.026355 19 O -0.653279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.5094 Y= 2.9037 Z= 4.9924 Tot= 5.9694 N-N= 3.506959075591D+02 E-N=-6.298844248882D+02 KE=-3.422492282234D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.164076 -1.067505 2 O -1.053595 -0.940742 3 O -1.024200 -0.954457 4 O -1.019732 -1.003905 5 O -0.951563 -0.853924 6 O -0.897053 -0.843724 7 O -0.874120 -0.842923 8 O -0.809819 -0.706410 9 O -0.792772 -0.778631 10 O -0.719076 -0.715668 11 O -0.654328 -0.626185 12 O -0.639471 -0.557815 13 O -0.619217 -0.592291 14 O -0.604671 -0.546416 15 O -0.561501 -0.522008 16 O -0.548626 -0.472559 17 O -0.529075 -0.500730 18 O -0.527097 -0.498100 19 O -0.500300 -0.461266 20 O -0.489288 -0.421000 21 O -0.473977 -0.440562 22 O -0.454593 -0.400308 23 O -0.448637 -0.430018 24 O -0.424473 -0.383106 25 O -0.403778 -0.390186 26 O -0.378887 -0.279943 27 O -0.364001 -0.351939 28 O -0.354391 -0.258192 29 O -0.329348 -0.271949 30 V -0.030736 -0.189079 31 V -0.019465 -0.185639 32 V -0.004230 -0.270639 33 V 0.016128 -0.230088 34 V 0.033861 -0.156934 35 V 0.055380 -0.251292 36 V 0.100314 -0.172482 37 V 0.104903 -0.191640 38 V 0.119054 -0.230135 39 V 0.124185 -0.208000 40 V 0.125733 -0.199406 41 V 0.132828 -0.134828 42 V 0.139645 -0.241925 43 V 0.145879 -0.125170 44 V 0.154155 -0.131574 45 V 0.170105 -0.172066 46 V 0.173366 -0.215282 47 V 0.178743 -0.113719 48 V 0.183808 -0.183318 49 V 0.193309 -0.239782 50 V 0.196304 -0.192865 51 V 0.197633 -0.214158 52 V 0.200345 -0.184534 53 V 0.202004 -0.238068 54 V 0.209712 -0.234234 55 V 0.216734 -0.224727 56 V 0.219162 -0.266548 57 V 0.229727 -0.253206 Total kinetic energy from orbitals=-3.422492282234D+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 0.004517402 -0.002038160 -0.003266123 2 6 -0.000519749 0.005085628 -0.014111301 3 6 -0.000934829 0.003434040 -0.004811855 4 6 0.002811078 0.001441458 0.002049135 5 1 0.000208594 -0.000217382 -0.000793234 6 1 0.000065355 0.000544007 -0.000558166 7 6 -0.000225177 0.000211467 0.001449680 8 6 -0.004833942 0.000417820 0.000989412 9 16 -0.036473262 0.015103351 -0.129320383 10 8 0.002113149 -0.014201192 0.012324979 11 6 0.000260414 -0.000604336 0.001005208 12 6 0.000426409 -0.000387026 0.002203337 13 1 0.000165490 0.000245102 -0.000548809 14 1 0.000046849 0.000111682 -0.000429250 15 1 0.000042068 -0.000092152 -0.001055283 16 1 0.000056680 0.000228147 -0.000551006 17 1 -0.001026328 -0.000313233 0.000791680 18 1 -0.001208157 0.000395326 0.000237424 19 8 0.034507957 -0.009364547 0.134394554 ------------------------------------------------------------------- Cartesian Forces: Max 0.134394554 RMS 0.025932198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137677090 RMS 0.013954875 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 --- 0.00852 0.01181 0.01261 0.01320 0.01773 Eigenvalues --- 0.01925 0.02068 0.02937 0.02937 0.02976 Eigenvalues --- 0.02976 0.04734 0.05000 0.05174 0.06750 Eigenvalues --- 0.07855 0.08207 0.10523 0.11882 0.12861 Eigenvalues --- 0.14051 0.15975 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18158 0.20655 0.21623 Eigenvalues --- 0.24997 0.24999 0.28042 0.28955 0.29896 Eigenvalues --- 0.31051 0.31750 0.32013 0.32811 0.33170 Eigenvalues --- 0.34177 0.35537 0.35804 0.35822 0.35904 Eigenvalues --- 0.36001 0.36021 0.37134 0.51622 0.58141 Eigenvalues --- 0.58825 RFO step: Lambda=-5.93002570D-02 EMin= 8.52404497D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.764 Iteration 1 RMS(Cart)= 0.03500638 RMS(Int)= 0.00913167 Iteration 2 RMS(Cart)= 0.00860350 RMS(Int)= 0.00031993 Iteration 3 RMS(Cart)= 0.00003432 RMS(Int)= 0.00031923 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00031923 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82302 0.00053 0.00000 0.00037 0.00031 2.82333 R2 2.53815 -0.00374 0.00000 -0.00320 -0.00301 2.53514 R3 2.04812 -0.00022 0.00000 -0.00040 -0.00040 2.04772 R4 2.08754 0.00033 0.00000 0.00064 0.00064 2.08818 R5 2.84740 0.00169 0.00000 0.00387 0.00394 2.85133 R6 3.55399 -0.00775 0.00000 -0.02670 -0.02690 3.52709 R7 2.84940 -0.00080 0.00000 0.00108 0.00130 2.85070 R8 2.09385 0.00038 0.00000 0.00075 0.00075 2.09460 R9 2.89132 0.00220 0.00000 0.00387 0.00377 2.89510 R10 2.73367 -0.00464 0.00000 -0.00583 -0.00570 2.72796 R11 2.04079 0.00059 0.00000 0.00108 0.00108 2.04187 R12 2.80687 0.00126 0.00000 0.00149 0.00143 2.80829 R13 2.51882 -0.00038 0.00000 -0.00045 -0.00045 2.51837 R14 2.52442 -0.00056 0.00000 -0.00067 -0.00067 2.52376 R15 3.20705 0.00787 0.00000 0.01334 0.01322 3.22027 R16 3.28304 -0.13768 0.00000 -0.27912 -0.27912 3.00392 R17 2.04389 0.00008 0.00000 0.00015 0.00015 2.04404 R18 2.04361 -0.00002 0.00000 -0.00003 -0.00003 2.04358 R19 2.04231 0.00035 0.00000 0.00064 0.00064 2.04295 R20 2.04048 0.00009 0.00000 0.00016 0.00016 2.04064 A1 2.02697 0.00310 0.00000 0.00522 0.00506 2.03203 A2 2.06987 -0.00177 0.00000 -0.00327 -0.00321 2.06666 A3 2.18566 -0.00131 0.00000 -0.00161 -0.00155 2.18411 A4 1.97855 -0.00147 0.00000 -0.00639 -0.00627 1.97229 A5 1.94045 -0.00007 0.00000 0.00121 0.00122 1.94167 A6 1.82106 -0.00139 0.00000 -0.00751 -0.00762 1.81344 A7 1.98299 0.00113 0.00000 0.00571 0.00561 1.98860 A8 1.92652 -0.00140 0.00000 -0.00229 -0.00229 1.92423 A9 1.79847 0.00340 0.00000 0.00953 0.00948 1.80795 A10 2.00647 0.00010 0.00000 0.00129 0.00134 2.00781 A11 1.89180 0.00023 0.00000 0.00008 0.00001 1.89180 A12 1.90225 -0.00037 0.00000 -0.00584 -0.00596 1.89628 A13 1.99782 -0.00005 0.00000 -0.00017 -0.00017 1.99764 A14 1.80296 -0.00007 0.00000 -0.00190 -0.00196 1.80099 A15 1.85264 0.00011 0.00000 0.00653 0.00675 1.85939 A16 2.00909 -0.00191 0.00000 -0.00419 -0.00407 2.00502 A17 2.19462 0.00094 0.00000 0.00207 0.00201 2.19663 A18 2.07906 0.00098 0.00000 0.00221 0.00214 2.08120 A19 1.95375 0.00158 0.00000 0.00386 0.00381 1.95757 A20 2.13647 -0.00106 0.00000 -0.00257 -0.00255 2.13393 A21 2.19293 -0.00052 0.00000 -0.00128 -0.00126 2.19167 A22 1.96574 -0.00292 0.00000 -0.00539 -0.00525 1.96049 A23 2.13831 0.00125 0.00000 0.00220 0.00214 2.14045 A24 2.17906 0.00167 0.00000 0.00315 0.00308 2.18214 A25 1.68762 -0.00115 0.00000 0.00454 0.00485 1.69247 A26 2.14391 -0.01891 0.00000 -0.06847 -0.06943 2.07448 A27 1.50356 0.01338 0.00000 0.07529 0.07765 1.58121 A28 2.04334 -0.00041 0.00000 -0.00661 -0.00689 2.03645 A29 2.15694 -0.00022 0.00000 -0.00076 -0.00077 2.15618 A30 2.15402 0.00018 0.00000 0.00064 0.00063 2.15465 A31 1.97223 0.00003 0.00000 0.00012 0.00011 1.97233 A32 2.15424 -0.00042 0.00000 -0.00145 -0.00147 2.15277 A33 2.15883 0.00042 0.00000 0.00149 0.00147 2.16030 A34 1.97009 0.00001 0.00000 0.00003 0.00002 1.97011 D1 -3.13941 0.00112 0.00000 0.00164 0.00150 -3.13791 D2 0.88447 0.00088 0.00000 -0.00186 -0.00196 0.88251 D3 -1.04271 -0.00229 0.00000 -0.00951 -0.00949 -1.05220 D4 -0.03571 0.00188 0.00000 0.01101 0.01093 -0.02478 D5 -2.29501 0.00164 0.00000 0.00752 0.00747 -2.28754 D6 2.06099 -0.00153 0.00000 -0.00013 -0.00005 2.06093 D7 -0.00099 0.00044 0.00000 0.00572 0.00575 0.00476 D8 3.10913 0.00089 0.00000 0.00917 0.00923 3.11836 D9 -3.10185 -0.00037 0.00000 -0.00434 -0.00437 -3.10622 D10 0.00827 0.00008 0.00000 -0.00088 -0.00089 0.00737 D11 -0.79017 0.00048 0.00000 -0.00045 -0.00048 -0.79065 D12 2.36416 0.00046 0.00000 0.00231 0.00231 2.36647 D13 -3.04713 0.00162 0.00000 0.00246 0.00233 -3.04479 D14 0.10720 0.00160 0.00000 0.00521 0.00512 0.11232 D15 1.15147 0.00058 0.00000 -0.00374 -0.00390 1.14757 D16 -1.97738 0.00056 0.00000 -0.00098 -0.00112 -1.97850 D17 1.00697 -0.00020 0.00000 0.00041 0.00048 1.00745 D18 2.57300 0.01289 0.00000 0.08553 0.08470 2.65770 D19 3.13827 -0.00354 0.00000 -0.01293 -0.01267 3.12560 D20 -1.57889 0.00955 0.00000 0.07219 0.07155 -1.50734 D21 -1.02166 -0.00094 0.00000 -0.00184 -0.00168 -1.02334 D22 0.54436 0.01215 0.00000 0.08329 0.08255 0.62691 D23 3.10935 -0.00009 0.00000 -0.00314 -0.00314 3.10621 D24 -0.00300 -0.00052 0.00000 -0.00636 -0.00638 -0.00938 D25 -0.91347 0.00011 0.00000 -0.00225 -0.00227 -0.91575 D26 2.25736 -0.00031 0.00000 -0.00547 -0.00551 2.25185 D27 1.09562 0.00018 0.00000 0.00242 0.00255 1.09817 D28 -2.01674 -0.00024 0.00000 -0.00079 -0.00068 -2.01742 D29 0.94614 0.00013 0.00000 -0.00091 -0.00096 0.94519 D30 -2.18746 0.00012 0.00000 -0.00238 -0.00244 -2.18990 D31 -3.07187 0.00042 0.00000 0.00078 0.00074 -3.07113 D32 0.07771 0.00041 0.00000 -0.00069 -0.00074 0.07696 D33 -1.09511 0.00039 0.00000 0.00245 0.00247 -1.09264 D34 2.05447 0.00037 0.00000 0.00098 0.00098 2.05546 D35 -0.92605 -0.00042 0.00000 -0.00854 -0.00856 -0.93461 D36 -3.06726 -0.00031 0.00000 -0.00606 -0.00607 -3.07333 D37 1.10819 -0.00026 0.00000 -0.00789 -0.00796 1.10023 D38 -0.10724 0.00094 0.00000 0.00377 0.00371 -0.10353 D39 3.02127 0.00095 0.00000 0.00093 0.00083 3.02210 D40 3.02605 0.00095 0.00000 0.00529 0.00525 3.03130 D41 -0.12863 0.00096 0.00000 0.00245 0.00237 -0.12625 D42 3.13162 0.00053 0.00000 0.00527 0.00528 3.13690 D43 -0.01072 -0.00036 0.00000 -0.00237 -0.00236 -0.01308 D44 -0.00086 0.00050 0.00000 0.00357 0.00356 0.00271 D45 3.13999 -0.00039 0.00000 -0.00407 -0.00407 3.13591 D46 3.12975 -0.00084 0.00000 -0.00877 -0.00879 3.12096 D47 -0.01978 0.00046 0.00000 0.00248 0.00246 -0.01732 D48 0.00248 -0.00083 0.00000 -0.00561 -0.00558 -0.00310 D49 3.13614 0.00048 0.00000 0.00565 0.00567 -3.14138 D50 -0.06690 -0.00106 0.00000 0.00374 0.00381 -0.06309 D51 -2.20731 0.01669 0.00000 0.06545 0.06414 -2.14317 Item Value Threshold Converged? Maximum Force 0.137677 0.000450 NO RMS Force 0.013955 0.000300 NO Maximum Displacement 0.324678 0.001800 NO RMS Displacement 0.039082 0.001200 NO Predicted change in Energy=-3.133339D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.553041 -0.127165 1.693164 2 6 0 0.339288 0.955330 0.685851 3 6 0 -0.408373 -1.466949 -0.055791 4 6 0 0.174915 -1.362449 1.331472 5 1 0 -0.689190 -2.491937 -0.370631 6 1 0 0.673386 1.947186 1.040346 7 6 0 -1.531273 -0.433064 -0.187178 8 6 0 -1.073514 0.938393 0.156354 9 16 0 1.362762 0.414082 -0.778118 10 8 0 0.606606 -1.094959 -1.012533 11 6 0 -2.765757 -0.767251 -0.561822 12 6 0 -1.799856 2.049026 0.006293 13 1 0 -3.574651 -0.055504 -0.657212 14 1 0 -3.060604 -1.777833 -0.809319 15 1 0 -2.806019 2.052146 -0.389141 16 1 0 -1.446487 3.036683 0.262739 17 1 0 0.277571 -2.256401 1.929651 18 1 0 1.019129 0.131260 2.636660 19 8 0 0.924930 0.878327 -2.234011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494043 0.000000 3 C 2.403785 2.641300 0.000000 4 C 1.341539 2.411627 1.508524 0.000000 5 H 3.375579 3.749343 1.108415 2.218012 0.000000 6 H 2.177978 1.105020 3.745403 3.359600 4.853173 7 C 2.823760 2.487732 1.532020 2.465995 2.231976 8 C 2.478483 1.508861 2.504613 2.869382 3.491788 9 S 2.656281 1.866455 2.682714 3.002901 3.580712 10 O 2.874072 2.675752 1.443577 2.398389 2.010640 11 C 4.063138 3.763678 2.510559 3.547728 2.706146 12 C 3.621804 2.496779 3.781820 4.158603 4.689989 13 H 4.750499 4.259638 3.518409 4.440970 3.787376 14 H 4.695269 4.611396 2.774668 3.901809 2.515153 15 H 4.513167 3.500224 4.271283 4.848292 5.012983 16 H 4.006765 2.774896 4.632694 4.808691 5.616075 17 H 2.159967 3.444715 2.244044 1.080512 2.506273 18 H 1.083608 2.224170 3.441123 2.155778 4.340889 19 O 4.070874 2.979010 3.467370 4.277414 4.175673 6 7 8 9 10 6 H 0.000000 7 C 3.468851 0.000000 8 C 2.202446 1.486085 0.000000 9 S 2.476381 3.072833 2.661500 0.000000 10 O 3.670616 2.385339 2.885068 1.704091 0.000000 11 C 4.665064 1.332663 2.507725 4.299652 3.418094 12 C 2.682641 2.504064 1.335514 3.645614 4.088240 13 H 4.993825 2.130464 2.811655 4.961167 4.323150 14 H 5.589249 2.129393 3.501275 4.936763 3.735779 15 H 3.763072 2.800364 2.130630 4.495920 4.683898 16 H 2.507098 3.499823 2.133835 3.981621 4.786646 17 H 4.314821 3.328278 3.895731 3.954887 3.180198 18 H 2.442405 3.846695 3.344030 3.443658 3.871743 19 O 3.453571 3.455749 3.116285 1.589605 2.342477 11 12 13 14 15 11 C 0.000000 12 C 3.031029 0.000000 13 H 1.081662 2.831816 0.000000 14 H 1.081418 4.110907 1.803828 0.000000 15 H 2.824967 1.081083 2.259391 3.861360 0.000000 16 H 4.109780 1.079862 3.864843 5.189821 1.800718 17 H 4.205574 5.152835 5.135700 4.344467 5.783503 18 H 5.036166 4.306196 5.655730 5.671298 5.241853 19 O 4.373250 3.716713 4.858452 4.996940 4.324508 16 17 18 19 16 H 0.000000 17 H 5.811000 0.000000 18 H 4.489571 2.598210 0.000000 19 O 4.063973 5.251826 4.928531 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 -0.274735 1.168373 1.624345 2 6 0 -0.380157 -0.279582 1.271532 3 6 0 0.395162 1.323817 -0.678970 4 6 0 0.121182 1.994424 0.644234 5 1 0 0.688453 2.008310 -1.499965 6 1 0 -0.713736 -0.907062 2.117737 7 6 0 1.368531 0.164900 -0.441167 8 6 0 0.879439 -0.772650 0.602978 9 16 0 -1.647015 -0.316210 -0.098644 10 8 0 -0.832148 0.737011 -1.161962 11 6 0 2.516005 0.051112 -1.109258 12 6 0 1.456577 -1.934177 0.921352 13 1 0 3.219883 -0.755589 -0.955045 14 1 0 2.836351 0.752375 -1.867594 15 1 0 2.348320 -2.307076 0.437117 16 1 0 1.083276 -2.600758 1.684514 17 1 0 0.229159 3.066485 0.725056 18 1 0 -0.544768 1.475502 2.627819 19 8 0 -1.578692 -1.483277 -1.175738 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3537979 1.0966868 0.9755018 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 352.1501394082 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998698 -0.046792 0.018099 -0.009270 Ang= -5.85 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) = -0.919390840045E-02 A.U. after 16 cycles NFock= 15 Conv=0.55D-08 -V/T= 0.9997 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 0.003439836 -0.000265053 -0.000349134 2 6 -0.000894704 0.004633203 -0.008598595 3 6 -0.001752699 0.002857853 -0.005654752 4 6 0.001722135 -0.000100047 0.001549557 5 1 -0.000223865 0.000013666 -0.000162149 6 1 -0.001239737 0.000824102 -0.000462510 7 6 0.000438008 -0.000028861 0.001394775 8 6 -0.002429814 -0.000555485 0.001903944 9 16 -0.024755839 0.015485553 -0.087458620 10 8 0.001140057 -0.016073738 0.012417121 11 6 -0.000021176 -0.000487540 0.000317412 12 6 0.000241039 -0.000327467 0.001350159 13 1 0.000122424 0.000120049 -0.000288722 14 1 0.000031141 0.000157594 -0.000171071 15 1 0.000163667 -0.000055775 -0.000603066 16 1 0.000050941 -0.000081710 -0.000327470 17 1 -0.000837342 0.000079412 0.000305867 18 1 -0.000908313 0.000314577 0.000400860 19 8 0.025714241 -0.006510334 0.084436393 ------------------------------------------------------------------- Cartesian Forces: Max 0.087458620 RMS 0.017231559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086317817 RMS 0.009060165 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= -3.88D-02 DEPred=-3.13D-02 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.39D-01 DXNew= 5.0454D-01 1.0158D+00 Trust test= 1.24D+00 RLast= 3.39D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00851 0.01182 0.01266 0.01320 0.01773 Eigenvalues --- 0.01926 0.02071 0.02937 0.02938 0.02976 Eigenvalues --- 0.02977 0.04519 0.04974 0.05127 0.06576 Eigenvalues --- 0.07849 0.08122 0.10560 0.11778 0.12574 Eigenvalues --- 0.13181 0.15984 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.17974 0.19854 0.21264 Eigenvalues --- 0.23280 0.24996 0.24999 0.28053 0.28968 Eigenvalues --- 0.29995 0.31079 0.32038 0.32811 0.33170 Eigenvalues --- 0.34492 0.35538 0.35804 0.35822 0.35905 Eigenvalues --- 0.36004 0.36022 0.37228 0.51628 0.58141 Eigenvalues --- 0.58826 RFO step: Lambda=-2.13337838D-03 EMin= 8.50727767D-03 Quartic linear search produced a step of 0.99861. Iteration 1 RMS(Cart)= 0.03542995 RMS(Int)= 0.01074512 Iteration 2 RMS(Cart)= 0.01005419 RMS(Int)= 0.00057072 Iteration 3 RMS(Cart)= 0.00005389 RMS(Int)= 0.00056958 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00056958 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82333 0.00118 0.00031 0.00617 0.00639 2.82972 R2 2.53514 -0.00158 -0.00300 -0.00002 -0.00285 2.53229 R3 2.04772 0.00003 -0.00040 0.00091 0.00051 2.04823 R4 2.08818 0.00022 0.00064 0.00011 0.00075 2.08893 R5 2.85133 0.00022 0.00393 -0.00881 -0.00483 2.84650 R6 3.52709 -0.00150 -0.02686 0.03678 0.00975 3.53684 R7 2.85070 -0.00016 0.00130 -0.00216 -0.00063 2.85007 R8 2.09460 0.00009 0.00075 -0.00085 -0.00010 2.09450 R9 2.89510 0.00090 0.00377 0.00119 0.00479 2.89988 R10 2.72796 -0.00355 -0.00570 -0.00301 -0.00853 2.71944 R11 2.04187 0.00002 0.00108 -0.00182 -0.00074 2.04113 R12 2.80829 0.00117 0.00143 0.00254 0.00377 2.81207 R13 2.51837 -0.00003 -0.00045 0.00062 0.00017 2.51853 R14 2.52376 -0.00068 -0.00067 -0.00127 -0.00194 2.52182 R15 3.22027 0.01058 0.01320 0.03529 0.04854 3.26881 R16 3.00392 -0.08632 -0.27873 -0.01332 -0.29205 2.71187 R17 2.04404 0.00001 0.00015 -0.00020 -0.00005 2.04399 R18 2.04358 -0.00012 -0.00003 -0.00059 -0.00062 2.04296 R19 2.04295 0.00007 0.00064 -0.00078 -0.00014 2.04281 R20 2.04064 -0.00014 0.00016 -0.00104 -0.00088 2.03976 A1 2.03203 0.00192 0.00506 0.00245 0.00715 2.03918 A2 2.06666 -0.00108 -0.00321 -0.00113 -0.00430 2.06235 A3 2.18411 -0.00082 -0.00154 -0.00222 -0.00376 2.18035 A4 1.97229 -0.00136 -0.00626 -0.01148 -0.01792 1.95437 A5 1.94167 -0.00088 0.00122 -0.01135 -0.00999 1.93168 A6 1.81344 0.00049 -0.00761 0.03467 0.02690 1.84034 A7 1.98860 0.00099 0.00560 -0.00684 -0.00160 1.98700 A8 1.92423 -0.00117 -0.00228 0.01250 0.01061 1.93485 A9 1.80795 0.00216 0.00946 -0.01272 -0.00361 1.80434 A10 2.00781 -0.00005 0.00134 -0.00740 -0.00607 2.00174 A11 1.89180 -0.00052 0.00001 -0.00389 -0.00376 1.88804 A12 1.89628 0.00024 -0.00595 -0.00031 -0.00682 1.88947 A13 1.99764 0.00026 -0.00017 -0.00325 -0.00360 1.99405 A14 1.80099 -0.00009 -0.00196 0.01046 0.00869 1.80968 A15 1.85939 0.00022 0.00674 0.00648 0.01349 1.87288 A16 2.00502 -0.00099 -0.00407 -0.00190 -0.00595 1.99907 A17 2.19663 0.00057 0.00201 0.00170 0.00364 2.20027 A18 2.08120 0.00043 0.00214 -0.00029 0.00177 2.08297 A19 1.95757 0.00125 0.00381 0.00453 0.00807 1.96564 A20 2.13393 -0.00080 -0.00254 -0.00238 -0.00489 2.12904 A21 2.19167 -0.00045 -0.00126 -0.00227 -0.00348 2.18819 A22 1.96049 -0.00137 -0.00525 -0.00256 -0.00775 1.95273 A23 2.14045 0.00050 0.00213 0.00097 0.00307 2.14352 A24 2.18214 0.00087 0.00307 0.00173 0.00476 2.18690 A25 1.69247 -0.00278 0.00484 -0.01951 -0.01492 1.67755 A26 2.07448 -0.01437 -0.06933 -0.00691 -0.07753 1.99695 A27 1.58121 0.01470 0.07755 0.03390 0.11556 1.69677 A28 2.03645 0.00058 -0.00688 0.01086 0.00275 2.03921 A29 2.15618 -0.00015 -0.00077 0.00013 -0.00071 2.15546 A30 2.15465 0.00013 0.00063 0.00004 0.00060 2.15525 A31 1.97233 0.00002 0.00011 0.00003 0.00006 1.97239 A32 2.15277 -0.00019 -0.00147 0.00146 -0.00011 2.15266 A33 2.16030 0.00011 0.00147 -0.00226 -0.00089 2.15941 A34 1.97011 0.00007 0.00002 0.00090 0.00081 1.97091 D1 -3.13791 0.00023 0.00150 -0.00995 -0.00823 3.13705 D2 0.88251 0.00079 -0.00196 0.01926 0.01717 0.89968 D3 -1.05220 -0.00158 -0.00947 0.02088 0.01186 -1.04034 D4 -0.02478 0.00087 0.01092 -0.04283 -0.03177 -0.05654 D5 -2.28754 0.00143 0.00746 -0.01362 -0.00637 -2.29392 D6 2.06093 -0.00095 -0.00005 -0.01200 -0.01168 2.04925 D7 0.00476 0.00019 0.00574 -0.01081 -0.00488 -0.00012 D8 3.11836 0.00067 0.00921 -0.03153 -0.02235 3.09600 D9 -3.10622 -0.00049 -0.00436 0.02453 0.02043 -3.08580 D10 0.00737 -0.00001 -0.00089 0.00382 0.00295 0.01033 D11 -0.79065 -0.00014 -0.00047 -0.01715 -0.01769 -0.80834 D12 2.36647 -0.00028 0.00231 -0.02702 -0.02462 2.34184 D13 -3.04479 0.00167 0.00233 0.01483 0.01694 -3.02785 D14 0.11232 0.00153 0.00511 0.00496 0.01001 0.12233 D15 1.14757 0.00116 -0.00390 0.01154 0.00722 1.15479 D16 -1.97850 0.00102 -0.00112 0.00167 0.00029 -1.97821 D17 1.00745 -0.00120 0.00048 -0.05121 -0.05024 0.95721 D18 2.65770 0.01181 0.08458 -0.02422 0.05885 2.71655 D19 3.12560 -0.00312 -0.01266 -0.03815 -0.04986 3.07574 D20 -1.50734 0.00989 0.07145 -0.01116 0.05923 -1.44811 D21 -1.02334 -0.00128 -0.00167 -0.04727 -0.04837 -1.07171 D22 0.62691 0.01173 0.08243 -0.02028 0.06072 0.68762 D23 3.10621 0.00022 -0.00313 0.02055 0.01718 3.12339 D24 -0.00938 -0.00023 -0.00637 0.03975 0.03334 0.02396 D25 -0.91575 0.00008 -0.00227 0.00662 0.00414 -0.91161 D26 2.25185 -0.00037 -0.00550 0.02582 0.02029 2.27214 D27 1.09817 0.00019 0.00255 0.01203 0.01445 1.11262 D28 -2.01742 -0.00026 -0.00068 0.03124 0.03061 -1.98681 D29 0.94519 0.00008 -0.00096 -0.00487 -0.00591 0.93928 D30 -2.18990 0.00028 -0.00244 0.01584 0.01330 -2.17661 D31 -3.07113 -0.00022 0.00074 -0.02102 -0.02026 -3.09139 D32 0.07696 -0.00002 -0.00074 -0.00030 -0.00106 0.07591 D33 -1.09264 -0.00006 0.00246 -0.00595 -0.00309 -1.09573 D34 2.05546 0.00014 0.00098 0.01477 0.01612 2.07157 D35 -0.93461 -0.00090 -0.00855 -0.04889 -0.05759 -0.99220 D36 -3.07333 -0.00092 -0.00606 -0.04586 -0.05190 -3.12523 D37 1.10023 -0.00127 -0.00795 -0.05018 -0.05836 1.04186 D38 -0.10353 0.00084 0.00370 0.01376 0.01758 -0.08595 D39 3.02210 0.00098 0.00083 0.02391 0.02470 3.04680 D40 3.03130 0.00063 0.00524 -0.00777 -0.00240 3.02890 D41 -0.12625 0.00077 0.00237 0.00237 0.00471 -0.12154 D42 3.13690 0.00016 0.00527 -0.02846 -0.02312 3.11378 D43 -0.01308 -0.00028 -0.00236 0.00246 0.00018 -0.01290 D44 0.00271 0.00039 0.00356 -0.00490 -0.00142 0.00129 D45 3.13591 -0.00006 -0.00407 0.02602 0.02188 -3.12539 D46 3.12096 -0.00045 -0.00878 0.02840 0.01955 3.14050 D47 -0.01732 0.00033 0.00246 -0.00924 -0.00685 -0.02417 D48 -0.00310 -0.00059 -0.00558 0.01729 0.01178 0.00868 D49 -3.14138 0.00020 0.00566 -0.02035 -0.01462 3.12719 D50 -0.06309 0.00047 0.00381 0.06150 0.06527 0.00218 D51 -2.14317 0.01307 0.06405 0.06511 0.12714 -2.01603 Item Value Threshold Converged? Maximum Force 0.086318 0.000450 NO RMS Force 0.009060 0.000300 NO Maximum Displacement 0.287834 0.001800 NO RMS Displacement 0.037877 0.001200 NO Predicted change in Energy=-2.427618D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.543323 -0.124291 1.675228 2 6 0 0.347944 0.950182 0.650721 3 6 0 -0.409647 -1.480530 -0.057245 4 6 0 0.164463 -1.363100 1.332451 5 1 0 -0.707081 -2.507293 -0.350080 6 1 0 0.682172 1.937751 1.018064 7 6 0 -1.523511 -0.435375 -0.204925 8 6 0 -1.066315 0.939984 0.132342 9 16 0 1.356616 0.414400 -0.831999 10 8 0 0.622424 -1.142640 -1.001473 11 6 0 -2.761552 -0.769581 -0.567947 12 6 0 -1.793638 2.050187 -0.006626 13 1 0 -3.570835 -0.057299 -0.655391 14 1 0 -3.064253 -1.782808 -0.792662 15 1 0 -2.808637 2.052803 -0.378578 16 1 0 -1.440449 3.035113 0.258468 17 1 0 0.273368 -2.251532 1.937005 18 1 0 1.020846 0.141939 2.611116 19 8 0 0.910668 0.961011 -2.081696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497424 0.000000 3 C 2.397707 2.642635 0.000000 4 C 1.340030 2.418615 1.508193 0.000000 5 H 3.368097 3.750842 1.108360 2.213520 0.000000 6 H 2.168677 1.105414 3.746064 3.355962 4.853891 7 C 2.811326 2.480775 1.534553 2.464438 2.231697 8 C 2.470650 1.506303 2.515162 2.873895 3.499356 9 S 2.690320 1.871615 2.703828 3.043941 3.609346 10 O 2.864964 2.680483 1.439064 2.388625 2.013498 11 C 4.046040 3.756555 2.509527 3.539116 2.699622 12 C 3.608098 2.495694 3.792619 4.156659 4.697786 13 H 4.728908 4.251797 3.518022 4.428215 3.781107 14 H 4.675015 4.603877 2.771127 3.888041 2.505397 15 H 4.493717 3.498462 4.282855 4.841006 5.021137 16 H 3.990538 2.774734 4.642549 4.803484 5.623738 17 H 2.160222 3.451241 2.244547 1.080120 2.501490 18 H 1.083878 2.224680 3.434948 2.152561 4.332763 19 O 3.927760 2.789781 3.435513 4.196988 4.200564 6 7 8 9 10 6 H 0.000000 7 C 3.463014 0.000000 8 C 2.199375 1.488082 0.000000 9 S 2.489620 3.067650 2.660223 0.000000 10 O 3.683871 2.395778 2.911133 1.729778 0.000000 11 C 4.658789 1.332751 2.507359 4.293116 3.431969 12 C 2.681840 2.508049 1.334490 3.644330 4.125678 13 H 4.986858 2.130117 2.808509 4.953128 4.345246 14 H 5.581845 2.129530 3.501569 4.936938 3.747666 15 H 3.761595 2.805839 2.129576 4.498810 4.729802 16 H 2.507332 3.502274 2.132007 3.985076 4.826647 17 H 4.308325 3.333927 3.903503 3.993495 3.160085 18 H 2.424346 3.838897 3.337280 3.470160 3.854825 19 O 3.258028 3.376002 2.968310 1.435060 2.382291 11 12 13 14 15 11 C 0.000000 12 C 3.033651 0.000000 13 H 1.081634 2.832107 0.000000 14 H 1.081089 4.113900 1.803566 0.000000 15 H 2.829122 1.081009 2.260553 3.866357 0.000000 16 H 4.111445 1.079396 3.864803 5.191723 1.800750 17 H 4.204962 5.153155 5.129628 4.337107 5.778234 18 H 5.024326 4.291305 5.638555 5.654944 5.220595 19 O 4.332619 3.578476 4.811982 4.999014 4.233893 16 17 18 19 16 H 0.000000 17 H 5.805453 0.000000 18 H 4.468040 2.596508 0.000000 19 O 3.912291 5.184259 4.765029 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 -0.288477 1.048600 1.680846 2 6 0 -0.421668 -0.367134 1.211550 3 6 0 0.423722 1.376780 -0.585003 4 6 0 0.139041 1.946097 0.782287 5 1 0 0.760135 2.120105 -1.335173 6 1 0 -0.774440 -1.038180 2.016031 7 6 0 1.367819 0.178654 -0.417590 8 6 0 0.848675 -0.828825 0.546705 9 16 0 -1.652411 -0.311449 -0.197390 10 8 0 -0.810215 0.876534 -1.130951 11 6 0 2.532568 0.102389 -1.060838 12 6 0 1.411674 -2.010886 0.804827 13 1 0 3.227515 -0.717905 -0.942099 14 1 0 2.886718 0.860563 -1.745311 15 1 0 2.322366 -2.351082 0.332083 16 1 0 1.019674 -2.717997 1.519967 17 1 0 0.250441 3.007703 0.947333 18 1 0 -0.588190 1.281354 2.696124 19 8 0 -1.533005 -1.393463 -1.132476 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3696315 1.1177232 0.9763549 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 353.3835446869 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999445 -0.032006 0.008209 0.004317 Ang= -3.82 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) = -0.264564010847E-01 A.U. after 16 cycles NFock= 15 Conv=0.59D-08 -V/T= 0.9992 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 0.006608068 0.002078931 -0.001461689 2 6 0.000671005 0.002375380 -0.000179206 3 6 -0.002839911 0.004068093 -0.006129842 4 6 0.001773148 -0.000610469 0.000921063 5 1 -0.000023153 0.000241898 -0.000644782 6 1 -0.000962810 0.000714696 -0.001837720 7 6 0.000014520 -0.000146377 0.001485331 8 6 -0.001458472 -0.003556835 0.000825919 9 16 -0.001886062 -0.020498754 0.012148661 10 8 0.004098491 -0.008363065 0.009289614 11 6 -0.000458118 -0.000409389 0.001528475 12 6 -0.001605772 0.000026462 0.002467808 13 1 0.000283494 0.000153287 -0.000911045 14 1 0.000178450 0.000201674 -0.000771231 15 1 0.000487919 0.000107155 -0.001185602 16 1 0.000306518 0.000120233 -0.000866268 17 1 -0.001318561 0.000346850 0.000461455 18 1 -0.001618331 0.000553577 0.000535919 19 8 -0.002250422 0.022596653 -0.015676860 ------------------------------------------------------------------- Cartesian Forces: Max 0.022596653 RMS 0.005416647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022958263 RMS 0.003118427 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 2 3 DE= -1.73D-02 DEPred=-2.43D-02 R= 7.11D-01 TightC=F SS= 1.41D+00 RLast= 4.10D-01 DXNew= 8.4853D-01 1.2295D+00 Trust test= 7.11D-01 RLast= 4.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00848 0.01176 0.01270 0.01322 0.01774 Eigenvalues --- 0.01930 0.02069 0.02937 0.02940 0.02976 Eigenvalues --- 0.02979 0.04902 0.05064 0.05291 0.06680 Eigenvalues --- 0.07821 0.08232 0.10496 0.11553 0.12820 Eigenvalues --- 0.13555 0.15952 0.15984 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18109 0.20548 0.21612 Eigenvalues --- 0.24986 0.24998 0.28019 0.29002 0.29957 Eigenvalues --- 0.30829 0.31864 0.32811 0.33169 0.33599 Eigenvalues --- 0.35537 0.35804 0.35821 0.35904 0.35997 Eigenvalues --- 0.36021 0.36603 0.42588 0.51642 0.58144 Eigenvalues --- 0.58826 RFO step: Lambda=-7.69418177D-03 EMin= 8.48498642D-03 Quartic linear search produced a step of -0.04653. Iteration 1 RMS(Cart)= 0.03495691 RMS(Int)= 0.00259554 Iteration 2 RMS(Cart)= 0.00248690 RMS(Int)= 0.00046419 Iteration 3 RMS(Cart)= 0.00001123 RMS(Int)= 0.00046410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00046410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82972 -0.00172 -0.00030 -0.00558 -0.00596 2.82376 R2 2.53229 -0.00003 0.00013 0.00436 0.00462 2.53691 R3 2.04823 -0.00011 -0.00002 -0.00034 -0.00036 2.04787 R4 2.08893 -0.00026 -0.00003 -0.00062 -0.00066 2.08827 R5 2.84650 0.00152 0.00022 0.00645 0.00677 2.85327 R6 3.53684 -0.00120 -0.00045 -0.01311 -0.01358 3.52326 R7 2.85007 0.00124 0.00003 0.01246 0.01267 2.86274 R8 2.09450 -0.00005 0.00000 -0.00003 -0.00003 2.09447 R9 2.89988 -0.00030 -0.00022 -0.00632 -0.00678 2.89310 R10 2.71944 -0.00244 0.00040 -0.00609 -0.00565 2.71379 R11 2.04113 -0.00016 0.00003 -0.00028 -0.00024 2.04089 R12 2.81207 -0.00033 -0.00018 -0.00569 -0.00606 2.80601 R13 2.51853 0.00005 -0.00001 0.00002 0.00002 2.51855 R14 2.52182 0.00061 0.00009 0.00084 0.00093 2.52275 R15 3.26881 0.00302 -0.00226 0.00838 0.00619 3.27500 R16 2.71187 0.02296 0.01359 0.01891 0.03250 2.74437 R17 2.04399 -0.00004 0.00000 -0.00008 -0.00007 2.04392 R18 2.04296 -0.00008 0.00003 -0.00022 -0.00019 2.04277 R19 2.04281 -0.00005 0.00001 -0.00004 -0.00004 2.04278 R20 2.03976 0.00000 0.00004 -0.00001 0.00003 2.03980 A1 2.03918 0.00029 -0.00033 -0.00478 -0.00561 2.03357 A2 2.06235 -0.00036 0.00020 0.00195 0.00181 2.06416 A3 2.18035 0.00013 0.00017 0.00525 0.00510 2.18545 A4 1.95437 -0.00094 0.00083 0.00953 0.01044 1.96481 A5 1.93168 0.00019 0.00046 0.00104 0.00165 1.93332 A6 1.84034 -0.00013 -0.00125 -0.01677 -0.01790 1.82244 A7 1.98700 0.00095 0.00007 -0.00444 -0.00452 1.98248 A8 1.93485 -0.00036 -0.00049 -0.00016 -0.00056 1.93429 A9 1.80434 0.00030 0.00017 0.00958 0.00952 1.81386 A10 2.00174 0.00036 0.00028 0.00461 0.00489 2.00663 A11 1.88804 -0.00024 0.00018 -0.00161 -0.00142 1.88663 A12 1.88947 -0.00093 0.00032 -0.01145 -0.01151 1.87796 A13 1.99405 -0.00026 0.00017 -0.00537 -0.00522 1.98883 A14 1.80968 -0.00050 -0.00040 -0.00432 -0.00471 1.80497 A15 1.87288 0.00163 -0.00063 0.01883 0.01860 1.89148 A16 1.99907 -0.00021 0.00028 0.00440 0.00478 2.00385 A17 2.20027 0.00011 -0.00017 -0.00184 -0.00213 2.19814 A18 2.08297 0.00012 -0.00008 -0.00191 -0.00211 2.08086 A19 1.96564 0.00020 -0.00038 -0.00010 -0.00070 1.96494 A20 2.12904 -0.00008 0.00023 0.00009 0.00041 2.12945 A21 2.18819 -0.00012 0.00016 0.00020 0.00047 2.18865 A22 1.95273 -0.00026 0.00036 0.00562 0.00607 1.95880 A23 2.14352 0.00061 -0.00014 -0.00123 -0.00149 2.14202 A24 2.18690 -0.00035 -0.00022 -0.00455 -0.00489 2.18201 A25 1.67755 -0.00022 0.00069 0.01323 0.01381 1.69136 A26 1.99695 -0.00609 0.00361 -0.04188 -0.04092 1.95603 A27 1.69677 0.01020 -0.00538 0.14500 0.14118 1.83795 A28 2.03921 -0.00049 -0.00013 -0.01534 -0.01541 2.02380 A29 2.15546 -0.00008 0.00003 -0.00047 -0.00062 2.15484 A30 2.15525 0.00009 -0.00003 0.00075 0.00054 2.15579 A31 1.97239 0.00000 0.00000 0.00014 -0.00004 1.97235 A32 2.15266 -0.00005 0.00001 -0.00030 -0.00059 2.15207 A33 2.15941 0.00007 0.00004 0.00082 0.00056 2.15997 A34 1.97091 0.00001 -0.00004 0.00032 -0.00002 1.97089 D1 3.13705 0.00015 0.00038 -0.01645 -0.01616 3.12089 D2 0.89968 -0.00054 -0.00080 -0.01895 -0.01983 0.87985 D3 -1.04034 -0.00090 -0.00055 -0.02191 -0.02240 -1.06275 D4 -0.05654 0.00139 0.00148 0.03206 0.03344 -0.02310 D5 -2.29392 0.00070 0.00030 0.02957 0.02977 -2.26415 D6 2.04925 0.00034 0.00054 0.02660 0.02720 2.07644 D7 -0.00012 0.00075 0.00023 0.02499 0.02529 0.02516 D8 3.09600 0.00117 0.00104 0.04184 0.04291 3.13891 D9 -3.08580 -0.00057 -0.00095 -0.02704 -0.02804 -3.11384 D10 0.01033 -0.00014 -0.00014 -0.01019 -0.01042 -0.00009 D11 -0.80834 -0.00030 0.00082 -0.01329 -0.01262 -0.82096 D12 2.34184 -0.00001 0.00115 0.00504 0.00615 2.34799 D13 -3.02785 0.00005 -0.00079 -0.02354 -0.02455 -3.05241 D14 0.12233 0.00034 -0.00047 -0.00522 -0.00578 0.11655 D15 1.15479 -0.00022 -0.00034 -0.02722 -0.02765 1.12715 D16 -1.97821 0.00007 -0.00001 -0.00889 -0.00887 -1.98709 D17 0.95721 -0.00037 0.00234 0.00603 0.00824 0.96545 D18 2.71655 0.00971 -0.00274 0.16596 0.16244 2.87899 D19 3.07574 -0.00179 0.00232 0.00713 0.00957 3.08531 D20 -1.44811 0.00829 -0.00276 0.16706 0.16377 -1.28434 D21 -1.07171 -0.00066 0.00225 0.00752 0.00964 -1.06207 D22 0.68762 0.00942 -0.00283 0.16746 0.16384 0.85146 D23 3.12339 -0.00034 -0.00080 -0.00879 -0.00971 3.11369 D24 0.02396 -0.00073 -0.00155 -0.02440 -0.02604 -0.00207 D25 -0.91161 -0.00061 -0.00019 -0.01379 -0.01413 -0.92574 D26 2.27214 -0.00100 -0.00094 -0.02940 -0.03046 2.24168 D27 1.11262 0.00070 -0.00067 0.00150 0.00094 1.11356 D28 -1.98681 0.00030 -0.00142 -0.01411 -0.01539 -2.00220 D29 0.93928 -0.00028 0.00027 -0.01577 -0.01558 0.92370 D30 -2.17661 -0.00052 -0.00062 -0.02362 -0.02431 -2.20091 D31 -3.09139 -0.00020 0.00094 -0.01513 -0.01428 -3.10567 D32 0.07591 -0.00044 0.00005 -0.02297 -0.02300 0.05290 D33 -1.09573 0.00008 0.00014 -0.01139 -0.01111 -1.10683 D34 2.07157 -0.00016 -0.00075 -0.01924 -0.01984 2.05174 D35 -0.99220 -0.00165 0.00268 -0.01485 -0.01240 -1.00460 D36 -3.12523 -0.00134 0.00242 -0.01219 -0.00994 -3.13517 D37 1.04186 -0.00156 0.00272 -0.01273 -0.01034 1.03153 D38 -0.08595 0.00017 -0.00082 0.01973 0.01896 -0.06699 D39 3.04680 -0.00012 -0.00115 0.00088 -0.00030 3.04650 D40 3.02890 0.00042 0.00011 0.02788 0.02804 3.05694 D41 -0.12154 0.00013 -0.00022 0.00904 0.00878 -0.11276 D42 3.11378 0.00096 0.00108 0.02492 0.02599 3.13977 D43 -0.01290 -0.00055 -0.00001 -0.01261 -0.01262 -0.02552 D44 0.00129 0.00069 0.00007 0.01605 0.01612 0.01741 D45 -3.12539 -0.00083 -0.00102 -0.02148 -0.02249 3.13531 D46 3.14050 -0.00126 -0.00091 -0.03835 -0.03927 3.10123 D47 -0.02417 0.00062 0.00032 0.00944 0.00974 -0.01443 D48 0.00868 -0.00093 -0.00055 -0.01757 -0.01811 -0.00943 D49 3.12719 0.00095 0.00068 0.03022 0.03091 -3.12509 D50 0.00218 0.00188 -0.00304 0.01434 0.01191 0.01409 D51 -2.01603 0.00632 -0.00592 0.02863 0.01970 -1.99633 Item Value Threshold Converged? Maximum Force 0.022958 0.000450 NO RMS Force 0.003118 0.000300 NO Maximum Displacement 0.259066 0.001800 NO RMS Displacement 0.035432 0.001200 NO Predicted change in Energy=-4.188164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.574302 -0.121671 1.661414 2 6 0 0.353702 0.943160 0.636566 3 6 0 -0.424952 -1.490124 -0.051145 4 6 0 0.169348 -1.359602 1.336188 5 1 0 -0.734688 -2.516350 -0.332846 6 1 0 0.691116 1.938122 0.979168 7 6 0 -1.534539 -0.444928 -0.193409 8 6 0 -1.073740 0.925528 0.144776 9 16 0 1.343761 0.379339 -0.839231 10 8 0 0.610397 -1.182886 -0.997701 11 6 0 -2.771940 -0.774139 -0.563146 12 6 0 -1.803647 2.034850 0.007603 13 1 0 -3.573620 -0.055905 -0.669429 14 1 0 -3.073210 -1.782936 -0.808293 15 1 0 -2.813671 2.036946 -0.377607 16 1 0 -1.442664 3.023705 0.246334 17 1 0 0.256063 -2.238695 1.957522 18 1 0 1.044183 0.156405 2.597502 19 8 0 0.979706 1.098103 -2.047493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494270 0.000000 3 C 2.409155 2.645773 0.000000 4 C 1.342473 2.413745 1.514899 0.000000 5 H 3.380091 3.754006 1.108347 2.222841 0.000000 6 H 2.172982 1.105067 3.749669 3.357780 4.857635 7 C 2.827025 2.486182 1.530965 2.465668 2.224858 8 C 2.472420 1.509887 2.508921 2.861214 3.491361 9 S 2.663889 1.864428 2.691527 3.022517 3.600193 10 O 2.863280 2.693843 1.436075 2.381762 2.007339 11 C 4.070838 3.762720 2.506617 3.549846 2.690489 12 C 3.611138 2.498307 3.785458 4.144894 4.687430 13 H 4.758404 4.257653 3.514736 4.442064 3.771818 14 H 4.707823 4.611175 2.769888 3.910523 2.496524 15 H 4.505063 3.501023 4.272326 4.834462 5.005664 16 H 3.995497 2.776307 4.636688 4.795804 5.615059 17 H 2.161191 3.446543 2.249196 1.079991 2.510870 18 H 1.083686 2.222840 3.447426 2.157435 4.346831 19 O 3.925326 2.760445 3.557722 4.259846 4.352405 6 7 8 9 10 6 H 0.000000 7 C 3.465170 0.000000 8 C 2.199153 1.484876 0.000000 9 S 2.482404 3.062861 2.666628 0.000000 10 O 3.695296 2.406702 2.930355 1.733056 0.000000 11 C 4.661314 1.332759 2.504777 4.283192 3.434547 12 C 2.679018 2.502424 1.334982 3.655684 4.146332 13 H 4.988185 2.129739 2.806339 4.939525 4.345555 14 H 5.586720 2.129755 3.498857 4.917929 3.736963 15 H 3.759539 2.798179 2.129669 4.499445 4.740893 16 H 2.503708 3.497604 2.132783 3.991903 4.843355 17 H 4.311872 3.324207 3.881589 3.982338 3.158106 18 H 2.432730 3.847153 3.330618 3.456962 3.861005 19 O 3.154297 3.484250 3.008731 1.452258 2.537983 11 12 13 14 15 11 C 0.000000 12 C 3.025520 0.000000 13 H 1.081595 2.821779 0.000000 14 H 1.080986 4.105237 1.803421 0.000000 15 H 2.817510 1.080990 2.245597 3.852836 0.000000 16 H 4.104370 1.079414 3.855333 5.184082 1.800737 17 H 4.203272 5.129111 5.131463 4.352184 5.758228 18 H 5.041667 4.283254 5.660567 5.684488 5.222140 19 O 4.447856 3.584406 4.895260 5.124659 4.249665 16 17 18 19 16 H 0.000000 17 H 5.788496 0.000000 18 H 4.464730 2.601386 0.000000 19 O 3.851942 5.262891 4.739930 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 -0.296633 1.030575 1.684030 2 6 0 -0.450980 -0.369641 1.185618 3 6 0 0.495424 1.373669 -0.565184 4 6 0 0.198632 1.925182 0.814189 5 1 0 0.878304 2.116170 -1.293557 6 1 0 -0.843252 -1.054462 1.959128 7 6 0 1.391746 0.143211 -0.402601 8 6 0 0.826717 -0.852989 0.542483 9 16 0 -1.644385 -0.226188 -0.239616 10 8 0 -0.750638 0.952994 -1.141962 11 6 0 2.555317 0.027362 -1.042077 12 6 0 1.348047 -2.057071 0.788607 13 1 0 3.207331 -0.829946 -0.943346 14 1 0 2.935376 0.770316 -1.729176 15 1 0 2.242131 -2.426625 0.306339 16 1 0 0.911671 -2.771799 1.469690 17 1 0 0.370337 2.973067 1.011257 18 1 0 -0.590066 1.247400 2.704452 19 8 0 -1.650772 -1.418857 -1.068201 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3680539 1.1134381 0.9616607 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 352.6249066502 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999828 -0.003772 0.003199 0.017871 Ang= -2.13 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) = -0.311369191355E-01 A.U. after 15 cycles NFock= 14 Conv=0.92D-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 0.000710328 -0.001235164 0.000365211 2 6 -0.001944507 0.001662006 -0.000427708 3 6 -0.001683106 0.002045042 -0.000668239 4 6 0.000729111 0.000760994 0.000109990 5 1 0.000127779 -0.000368898 0.000290909 6 1 -0.000793504 0.000904047 -0.001348044 7 6 0.000291229 -0.000383242 0.001268558 8 6 0.000511458 -0.000893021 0.000410749 9 16 0.000538838 -0.011881639 -0.003010182 10 8 0.003890904 0.003630844 0.002588361 11 6 -0.000094254 -0.000191613 -0.001170942 12 6 -0.000024841 0.000174817 -0.000252933 13 1 -0.000157891 0.000056900 0.000220123 14 1 -0.000098384 -0.000073492 0.000153284 15 1 -0.000095679 0.000021789 0.000199552 16 1 0.000029674 0.000075249 0.000264445 17 1 -0.000400563 0.000216909 -0.000144709 18 1 -0.000334621 -0.000217512 0.000009284 19 8 -0.001201971 0.005695985 0.001142291 ------------------------------------------------------------------- Cartesian Forces: Max 0.011881639 RMS 0.002081352 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006030970 RMS 0.001102748 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -4.68D-03 DEPred=-4.19D-03 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.4270D+00 1.0609D+00 Trust test= 1.12D+00 RLast= 3.54D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00842 0.01184 0.01267 0.01336 0.01774 Eigenvalues --- 0.01944 0.02108 0.02937 0.02957 0.02976 Eigenvalues --- 0.03028 0.03932 0.05018 0.05234 0.06622 Eigenvalues --- 0.07737 0.08160 0.10483 0.11182 0.12401 Eigenvalues --- 0.12744 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.18113 0.20488 0.21669 Eigenvalues --- 0.24994 0.24998 0.28039 0.29000 0.30002 Eigenvalues --- 0.31058 0.32185 0.32812 0.33171 0.34020 Eigenvalues --- 0.35537 0.35804 0.35821 0.35904 0.36000 Eigenvalues --- 0.36021 0.36943 0.43426 0.51758 0.58142 Eigenvalues --- 0.58834 RFO step: Lambda=-1.15647246D-03 EMin= 8.42297710D-03 Quartic linear search produced a step of 0.41142. Iteration 1 RMS(Cart)= 0.02626459 RMS(Int)= 0.00130344 Iteration 2 RMS(Cart)= 0.00130037 RMS(Int)= 0.00028920 Iteration 3 RMS(Cart)= 0.00000323 RMS(Int)= 0.00028918 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00028918 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82376 0.00069 -0.00245 0.00326 0.00077 2.82453 R2 2.53691 -0.00172 0.00190 -0.00336 -0.00136 2.53555 R3 2.04787 -0.00019 -0.00015 -0.00070 -0.00085 2.04702 R4 2.08827 0.00015 -0.00027 0.00087 0.00060 2.08887 R5 2.85327 -0.00079 0.00279 -0.00271 0.00010 2.85337 R6 3.52326 0.00138 -0.00559 0.01162 0.00598 3.52924 R7 2.86274 -0.00065 0.00521 -0.00071 0.00464 2.86738 R8 2.09447 0.00023 -0.00001 0.00105 0.00104 2.09551 R9 2.89310 -0.00049 -0.00279 -0.00442 -0.00734 2.88576 R10 2.71379 0.00088 -0.00232 0.00327 0.00101 2.71480 R11 2.04089 -0.00029 -0.00010 -0.00115 -0.00125 2.03964 R12 2.80601 -0.00035 -0.00249 -0.00128 -0.00392 2.80209 R13 2.51855 0.00060 0.00001 0.00148 0.00149 2.52004 R14 2.52275 0.00025 0.00038 0.00033 0.00072 2.52347 R15 3.27500 -0.00448 0.00255 -0.01904 -0.01645 3.25855 R16 2.74437 0.00217 0.01337 -0.01720 -0.00383 2.74054 R17 2.04392 0.00013 -0.00003 0.00056 0.00053 2.04445 R18 2.04277 0.00006 -0.00008 0.00026 0.00018 2.04295 R19 2.04278 0.00002 -0.00001 0.00009 0.00008 2.04285 R20 2.03980 0.00014 0.00001 0.00051 0.00053 2.04032 A1 2.03357 -0.00019 -0.00231 -0.00531 -0.00793 2.02564 A2 2.06416 0.00033 0.00075 0.00507 0.00561 2.06978 A3 2.18545 -0.00014 0.00210 0.00025 0.00214 2.18759 A4 1.96481 0.00030 0.00429 0.01435 0.01870 1.98351 A5 1.93332 0.00013 0.00068 -0.00363 -0.00286 1.93047 A6 1.82244 -0.00045 -0.00736 0.00039 -0.00695 1.81548 A7 1.98248 -0.00040 -0.00186 -0.01378 -0.01572 1.96677 A8 1.93429 -0.00005 -0.00023 -0.00346 -0.00356 1.93073 A9 1.81386 0.00047 0.00392 0.00654 0.01033 1.82419 A10 2.00663 -0.00042 0.00201 -0.00791 -0.00589 2.00074 A11 1.88663 0.00037 -0.00058 0.00161 0.00105 1.88767 A12 1.87796 -0.00007 -0.00473 0.00088 -0.00410 1.87386 A13 1.98883 -0.00016 -0.00215 0.00094 -0.00125 1.98757 A14 1.80497 0.00014 -0.00194 0.00140 -0.00055 1.80442 A15 1.89148 0.00016 0.00765 0.00376 0.01164 1.90312 A16 2.00385 -0.00015 0.00197 0.00083 0.00284 2.00669 A17 2.19814 0.00023 -0.00088 0.00112 0.00016 2.19831 A18 2.08086 -0.00007 -0.00087 -0.00183 -0.00278 2.07808 A19 1.96494 -0.00035 -0.00029 -0.00424 -0.00470 1.96024 A20 2.12945 0.00001 0.00017 0.00120 0.00142 2.13087 A21 2.18865 0.00034 0.00019 0.00318 0.00341 2.19206 A22 1.95880 -0.00030 0.00250 0.00097 0.00347 1.96227 A23 2.14202 -0.00015 -0.00061 -0.00256 -0.00320 2.13882 A24 2.18201 0.00045 -0.00201 0.00184 -0.00022 2.18179 A25 1.69136 -0.00018 0.00568 -0.00181 0.00378 1.69514 A26 1.95603 -0.00603 -0.01684 -0.05528 -0.07325 1.88278 A27 1.83795 0.00333 0.05808 0.02949 0.08929 1.92724 A28 2.02380 0.00066 -0.00634 0.00244 -0.00392 2.01988 A29 2.15484 -0.00003 -0.00026 -0.00003 -0.00038 2.15446 A30 2.15579 0.00006 0.00022 0.00059 0.00072 2.15650 A31 1.97235 -0.00002 -0.00002 -0.00006 -0.00017 1.97217 A32 2.15207 0.00011 -0.00024 0.00133 0.00095 2.15301 A33 2.15997 -0.00012 0.00023 -0.00110 -0.00101 2.15896 A34 1.97089 0.00002 -0.00001 0.00038 0.00023 1.97113 D1 3.12089 0.00019 -0.00665 -0.00315 -0.00989 3.11100 D2 0.87985 0.00038 -0.00816 0.00686 -0.00138 0.87847 D3 -1.06275 0.00002 -0.00922 0.00067 -0.00853 -1.07128 D4 -0.02310 0.00016 0.01376 -0.00219 0.01150 -0.01160 D5 -2.26415 0.00035 0.01225 0.00782 0.02001 -2.24414 D6 2.07644 -0.00002 0.01119 0.00163 0.01286 2.08930 D7 0.02516 -0.00005 0.01040 -0.00102 0.00938 0.03455 D8 3.13891 -0.00002 0.01765 0.00393 0.02159 -3.12268 D9 -3.11384 -0.00001 -0.01154 -0.00206 -0.01364 -3.12748 D10 -0.00009 0.00002 -0.00429 0.00289 -0.00143 -0.00152 D11 -0.82096 -0.00014 -0.00519 -0.01301 -0.01831 -0.83927 D12 2.34799 -0.00009 0.00253 -0.02284 -0.02033 2.32766 D13 -3.05241 -0.00034 -0.01010 -0.01822 -0.02851 -3.08092 D14 0.11655 -0.00029 -0.00238 -0.02805 -0.03054 0.08601 D15 1.12715 -0.00037 -0.01137 -0.01076 -0.02228 1.10487 D16 -1.98709 -0.00032 -0.00365 -0.02059 -0.02430 -2.01139 D17 0.96545 0.00030 0.00339 0.00350 0.00697 0.97242 D18 2.87899 0.00227 0.06683 0.02036 0.08647 2.96546 D19 3.08531 0.00036 0.00394 0.01904 0.02322 3.10853 D20 -1.28434 0.00233 0.06738 0.03591 0.10272 -1.18162 D21 -1.06207 0.00014 0.00397 0.00469 0.00877 -1.05331 D22 0.85146 0.00211 0.06741 0.02156 0.08827 0.93973 D23 3.11369 -0.00013 -0.00399 -0.00060 -0.00464 3.10905 D24 -0.00207 -0.00016 -0.01071 -0.00525 -0.01599 -0.01807 D25 -0.92574 -0.00036 -0.00581 -0.00418 -0.01007 -0.93581 D26 2.24168 -0.00039 -0.01253 -0.00883 -0.02142 2.22026 D27 1.11356 -0.00002 0.00039 0.00154 0.00198 1.11554 D28 -2.00220 -0.00006 -0.00633 -0.00311 -0.00938 -2.01158 D29 0.92370 0.00043 -0.00641 -0.00225 -0.00869 0.91501 D30 -2.20091 0.00017 -0.01000 -0.01080 -0.02084 -2.22175 D31 -3.10567 0.00005 -0.00587 -0.01080 -0.01670 -3.12237 D32 0.05290 -0.00021 -0.00946 -0.01935 -0.02885 0.02405 D33 -1.10683 0.00023 -0.00457 -0.00613 -0.01061 -1.11745 D34 2.05174 -0.00003 -0.00816 -0.01469 -0.02276 2.02898 D35 -1.00460 -0.00006 -0.00510 -0.00056 -0.00572 -1.01032 D36 -3.13517 0.00038 -0.00409 0.00741 0.00330 -3.13187 D37 1.03153 0.00042 -0.00425 0.00376 -0.00059 1.03093 D38 -0.06699 0.00005 0.00780 0.00976 0.01755 -0.04944 D39 3.04650 -0.00002 -0.00012 0.01978 0.01958 3.06608 D40 3.05694 0.00031 0.01154 0.01863 0.03018 3.08712 D41 -0.11276 0.00025 0.00361 0.02865 0.03221 -0.08055 D42 3.13977 -0.00006 0.01069 -0.01073 -0.00001 3.13976 D43 -0.02552 0.00030 -0.00519 0.01695 0.01179 -0.01373 D44 0.01741 -0.00035 0.00663 -0.02034 -0.01374 0.00366 D45 3.13531 0.00001 -0.00925 0.00733 -0.00195 3.13336 D46 3.10123 0.00015 -0.01616 0.02228 0.00610 3.10734 D47 -0.01443 -0.00023 0.00401 -0.00923 -0.00524 -0.01967 D48 -0.00943 0.00022 -0.00745 0.01120 0.00377 -0.00566 D49 -3.12509 -0.00016 0.01272 -0.02032 -0.00758 -3.13267 D50 0.01409 -0.00043 0.00490 -0.00145 0.00366 0.01776 D51 -1.99633 0.00521 0.00810 0.05058 0.05714 -1.93919 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.001103 0.000300 NO Maximum Displacement 0.140144 0.001800 NO RMS Displacement 0.026454 0.001200 NO Predicted change in Energy=-8.235696D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588314 -0.115377 1.651799 2 6 0 0.361521 0.936439 0.614346 3 6 0 -0.432401 -1.492871 -0.046009 4 6 0 0.168314 -1.351003 1.340129 5 1 0 -0.747844 -2.522690 -0.309869 6 1 0 0.694344 1.943935 0.924267 7 6 0 -1.538447 -0.450441 -0.194253 8 6 0 -1.072478 0.916503 0.141947 9 16 0 1.347201 0.341477 -0.856151 10 8 0 0.608239 -1.210289 -0.995251 11 6 0 -2.772613 -0.776927 -0.579727 12 6 0 -1.804496 2.026780 0.021015 13 1 0 -3.572700 -0.057143 -0.690294 14 1 0 -3.075111 -1.785587 -0.824343 15 1 0 -2.821735 2.031199 -0.344814 16 1 0 -1.440742 3.013668 0.264878 17 1 0 0.236460 -2.222124 1.973739 18 1 0 1.052772 0.171110 2.587534 19 8 0 0.997310 1.172264 -1.992168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494678 0.000000 3 C 2.412861 2.639683 0.000000 4 C 1.341755 2.407588 1.517355 0.000000 5 H 3.380623 3.748391 1.108897 2.221417 0.000000 6 H 2.186621 1.105383 3.744680 3.362479 4.853220 7 C 2.836069 2.487398 1.527081 2.465436 2.220954 8 C 2.470356 1.509937 2.500022 2.848998 3.483903 9 S 2.659782 1.867594 2.681072 3.012957 3.590417 10 O 2.864629 2.694459 1.436609 2.380616 2.007761 11 C 4.088176 3.766195 2.504800 3.558716 2.687043 12 C 3.601921 2.496500 3.778238 4.128130 4.682273 13 H 4.775231 4.262321 3.512534 4.448807 3.768748 14 H 4.726686 4.614075 2.770452 3.923469 2.494830 15 H 4.496965 3.500230 4.268170 4.818581 5.004014 16 H 3.978887 2.772212 4.628423 4.774472 5.609074 17 H 2.160053 3.440946 2.249125 1.079332 2.504807 18 H 1.083235 2.226439 3.451105 2.157571 4.346692 19 O 3.886360 2.693279 3.596464 4.261257 4.419092 6 7 8 9 10 6 H 0.000000 7 C 3.459694 0.000000 8 C 2.188447 1.482800 0.000000 9 S 2.482737 3.064672 2.679870 0.000000 10 O 3.693385 2.413965 2.939605 1.724353 0.000000 11 C 4.656702 1.333547 2.505788 4.277862 3.433747 12 C 2.658369 2.500749 1.335361 3.680063 4.163256 13 H 4.981845 2.130475 2.809220 4.938809 4.347758 14 H 5.583526 2.130953 3.499363 4.907368 3.731922 15 H 3.739117 2.797863 2.130583 4.527324 4.763931 16 H 2.477441 3.495770 2.132799 4.021187 4.860871 17 H 4.320544 3.315018 3.862611 3.976691 3.158627 18 H 2.457201 3.852154 3.324635 3.460446 3.865517 19 O 3.031972 3.506527 2.983937 1.450230 2.611854 11 12 13 14 15 11 C 0.000000 12 C 3.026369 0.000000 13 H 1.081875 2.824046 0.000000 14 H 1.081081 4.106486 1.803631 0.000000 15 H 2.818363 1.081030 2.245991 3.855127 0.000000 16 H 4.105588 1.079692 3.858429 5.185597 1.801142 17 H 4.202773 5.102138 5.127759 4.357330 5.728787 18 H 5.056075 4.265503 5.673734 5.701666 5.202923 19 O 4.472879 3.554324 4.908289 5.166944 4.246957 16 17 18 19 16 H 0.000000 17 H 5.757320 0.000000 18 H 4.437621 2.602053 0.000000 19 O 3.798569 5.275337 4.688183 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 -0.321542 0.983563 1.701106 2 6 0 -0.469737 -0.399211 1.153350 3 6 0 0.512497 1.383533 -0.527415 4 6 0 0.198741 1.895790 0.865968 5 1 0 0.911793 2.149724 -1.222517 6 1 0 -0.873053 -1.124485 1.883546 7 6 0 1.400983 0.148973 -0.391657 8 6 0 0.822332 -0.863089 0.524632 9 16 0 -1.642721 -0.192700 -0.285180 10 8 0 -0.732296 1.000718 -1.133870 11 6 0 2.562113 0.037245 -1.037908 12 6 0 1.344829 -2.068711 0.762669 13 1 0 3.209089 -0.826032 -0.956494 14 1 0 2.949824 0.794183 -1.705338 15 1 0 2.252322 -2.425900 0.296300 16 1 0 0.900849 -2.793104 1.428906 17 1 0 0.390403 2.932055 1.099157 18 1 0 -0.617946 1.169547 2.726265 19 8 0 -1.660333 -1.438386 -1.027556 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3714203 1.1147538 0.9577136 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 352.6419014471 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.009261 0.003279 0.001709 Ang= -1.14 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) = -0.320932481703E-01 A.U. after 15 cycles NFock= 14 Conv=0.56D-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 -0.001339665 0.000749508 0.000803291 2 6 -0.000647735 0.000250132 0.002086211 3 6 -0.001028612 -0.001373563 0.001663484 4 6 -0.000295410 -0.000430694 -0.000441853 5 1 0.000226382 -0.000370880 0.000152603 6 1 0.000300188 -0.000001036 -0.000351442 7 6 -0.000450945 -0.000149796 -0.000749079 8 6 0.000423343 0.000511815 -0.000334693 9 16 0.000878564 -0.007487559 0.000445371 10 8 0.002656776 0.005802676 0.000439919 11 6 0.000239965 -0.000021203 -0.000005526 12 6 -0.000398410 -0.000020950 0.000480548 13 1 0.000039988 0.000042125 0.000031854 14 1 0.000055738 0.000029732 -0.000018966 15 1 0.000081558 0.000014962 0.000051222 16 1 0.000135315 0.000074897 -0.000153477 17 1 0.000191833 -0.000193275 -0.000200096 18 1 0.000300996 -0.000185413 -0.000262721 19 8 -0.001369869 0.002758522 -0.003636649 ------------------------------------------------------------------- Cartesian Forces: Max 0.007487559 RMS 0.001551863 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004759484 RMS 0.000758312 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 Update second derivatives using D2CorX and points 3 4 5 DE= -9.56D-04 DEPred=-8.24D-04 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-01 DXNew= 1.7842D+00 7.1131D-01 Trust test= 1.16D+00 RLast= 2.37D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00820 0.01185 0.01240 0.01344 0.01773 Eigenvalues --- 0.01896 0.02124 0.02935 0.02954 0.02976 Eigenvalues --- 0.03045 0.03652 0.05048 0.05258 0.06622 Eigenvalues --- 0.07684 0.08189 0.10606 0.10923 0.12250 Eigenvalues --- 0.12771 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16007 0.18127 0.20453 0.22064 Eigenvalues --- 0.24996 0.25001 0.28065 0.28970 0.30047 Eigenvalues --- 0.31065 0.32106 0.32811 0.33170 0.33676 Eigenvalues --- 0.35536 0.35804 0.35821 0.35904 0.36004 Eigenvalues --- 0.36020 0.36875 0.42908 0.51822 0.58140 Eigenvalues --- 0.58856 RFO step: Lambda=-2.38059414D-04 EMin= 8.19703384D-03 Quartic linear search produced a step of 0.02326. Iteration 1 RMS(Cart)= 0.00828651 RMS(Int)= 0.00002939 Iteration 2 RMS(Cart)= 0.00003390 RMS(Int)= 0.00000834 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000834 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82453 0.00010 0.00002 0.00013 0.00014 2.82467 R2 2.53555 0.00034 -0.00003 0.00082 0.00079 2.53634 R3 2.04702 -0.00015 -0.00002 -0.00047 -0.00049 2.04653 R4 2.08887 -0.00001 0.00001 -0.00001 0.00001 2.08888 R5 2.85337 -0.00004 0.00000 0.00022 0.00022 2.85358 R6 3.52924 0.00251 0.00014 0.01028 0.01041 3.53965 R7 2.86738 -0.00067 0.00011 -0.00142 -0.00131 2.86607 R8 2.09551 0.00024 0.00002 0.00081 0.00083 2.09634 R9 2.88576 0.00016 -0.00017 0.00118 0.00101 2.88678 R10 2.71480 0.00148 0.00002 0.00360 0.00363 2.71843 R11 2.03964 0.00005 -0.00003 0.00014 0.00011 2.03975 R12 2.80209 0.00037 -0.00009 0.00206 0.00197 2.80406 R13 2.52004 -0.00033 0.00003 -0.00052 -0.00049 2.51955 R14 2.52347 0.00012 0.00002 0.00026 0.00028 2.52374 R15 3.25855 -0.00444 -0.00038 -0.01483 -0.01521 3.24334 R16 2.74054 0.00476 -0.00009 0.01282 0.01273 2.75327 R17 2.04445 0.00000 0.00001 0.00001 0.00002 2.04447 R18 2.04295 -0.00004 0.00000 -0.00009 -0.00009 2.04286 R19 2.04285 -0.00009 0.00000 -0.00024 -0.00024 2.04261 R20 2.04032 0.00008 0.00001 0.00026 0.00027 2.04059 A1 2.02564 -0.00009 -0.00018 -0.00037 -0.00058 2.02506 A2 2.06978 0.00012 0.00013 0.00075 0.00085 2.07063 A3 2.18759 -0.00002 0.00005 -0.00015 -0.00013 2.18746 A4 1.98351 0.00004 0.00044 0.00310 0.00354 1.98705 A5 1.93047 0.00005 -0.00007 -0.00316 -0.00323 1.92724 A6 1.81548 0.00033 -0.00016 0.00455 0.00438 1.81986 A7 1.96677 0.00001 -0.00037 0.00057 0.00021 1.96698 A8 1.93073 -0.00005 -0.00008 -0.00422 -0.00431 1.92642 A9 1.82419 -0.00039 0.00024 -0.00098 -0.00073 1.82346 A10 2.00074 -0.00037 -0.00014 -0.00152 -0.00167 1.99907 A11 1.88767 0.00049 0.00002 0.00203 0.00204 1.88972 A12 1.87386 -0.00001 -0.00010 -0.00098 -0.00106 1.87280 A13 1.98757 0.00019 -0.00003 0.00426 0.00424 1.99181 A14 1.80442 0.00047 -0.00001 -0.00006 -0.00007 1.80435 A15 1.90312 -0.00085 0.00027 -0.00448 -0.00422 1.89890 A16 2.00669 -0.00021 0.00007 0.00020 0.00027 2.00697 A17 2.19831 0.00027 0.00000 0.00096 0.00095 2.19926 A18 2.07808 -0.00006 -0.00006 -0.00126 -0.00134 2.07675 A19 1.96024 -0.00032 -0.00011 -0.00049 -0.00061 1.95963 A20 2.13087 0.00013 0.00003 0.00009 0.00013 2.13100 A21 2.19206 0.00019 0.00008 0.00040 0.00048 2.19255 A22 1.96227 -0.00010 0.00008 -0.00034 -0.00028 1.96199 A23 2.13882 -0.00005 -0.00007 -0.00020 -0.00027 2.13855 A24 2.18179 0.00014 -0.00001 0.00063 0.00064 2.18243 A25 1.69514 -0.00051 0.00009 -0.00269 -0.00261 1.69253 A26 1.88278 -0.00015 -0.00170 -0.00520 -0.00688 1.87590 A27 1.92724 0.00031 0.00208 0.00700 0.00909 1.93634 A28 2.01988 0.00157 -0.00009 0.00708 0.00699 2.02687 A29 2.15446 -0.00006 -0.00001 -0.00043 -0.00044 2.15401 A30 2.15650 -0.00001 0.00002 -0.00002 0.00000 2.15650 A31 1.97217 0.00007 0.00000 0.00043 0.00042 1.97260 A32 2.15301 0.00006 0.00002 0.00031 0.00032 2.15333 A33 2.15896 -0.00008 -0.00002 -0.00049 -0.00052 2.15844 A34 1.97113 0.00002 0.00001 0.00010 0.00010 1.97123 D1 3.11100 0.00047 -0.00023 0.00635 0.00612 3.11712 D2 0.87847 0.00038 -0.00003 0.00572 0.00568 0.88415 D3 -1.07128 0.00064 -0.00020 0.00587 0.00567 -1.06560 D4 -0.01160 -0.00014 0.00027 -0.00582 -0.00556 -0.01717 D5 -2.24414 -0.00023 0.00047 -0.00646 -0.00600 -2.25014 D6 2.08930 0.00003 0.00030 -0.00631 -0.00600 2.08330 D7 0.03455 -0.00031 0.00022 -0.00309 -0.00287 0.03167 D8 -3.12268 -0.00065 0.00050 -0.01033 -0.00983 -3.13251 D9 -3.12748 0.00035 -0.00032 0.01002 0.00970 -3.11778 D10 -0.00152 0.00002 -0.00003 0.00278 0.00274 0.00122 D11 -0.83927 -0.00022 -0.00043 -0.00927 -0.00969 -0.84896 D12 2.32766 -0.00016 -0.00047 -0.01299 -0.01346 2.31420 D13 -3.08092 -0.00033 -0.00066 -0.01130 -0.01197 -3.09288 D14 0.08601 -0.00027 -0.00071 -0.01502 -0.01574 0.07028 D15 1.10487 -0.00002 -0.00052 -0.00587 -0.00640 1.09847 D16 -2.01139 0.00004 -0.00057 -0.00960 -0.01017 -2.02156 D17 0.97242 -0.00032 0.00016 -0.00610 -0.00593 0.96649 D18 2.96546 -0.00023 0.00201 -0.00105 0.00096 2.96642 D19 3.10853 -0.00010 0.00054 -0.00191 -0.00137 3.10716 D20 -1.18162 -0.00001 0.00239 0.00314 0.00552 -1.17610 D21 -1.05331 -0.00036 0.00020 -0.00407 -0.00385 -1.05715 D22 0.93973 -0.00027 0.00205 0.00099 0.00304 0.94277 D23 3.10905 -0.00036 -0.00011 -0.00365 -0.00375 3.10530 D24 -0.01807 -0.00006 -0.00037 0.00304 0.00267 -0.01540 D25 -0.93581 0.00002 -0.00023 0.00261 0.00239 -0.93342 D26 2.22026 0.00032 -0.00050 0.00930 0.00880 2.22907 D27 1.11554 -0.00073 0.00005 -0.00211 -0.00207 1.11347 D28 -2.01158 -0.00043 -0.00022 0.00458 0.00435 -2.00723 D29 0.91501 0.00008 -0.00020 -0.00683 -0.00703 0.90798 D30 -2.22175 0.00004 -0.00048 -0.00719 -0.00768 -2.22943 D31 -3.12237 0.00014 -0.00039 -0.00389 -0.00427 -3.12664 D32 0.02405 0.00010 -0.00067 -0.00425 -0.00492 0.01914 D33 -1.11745 0.00028 -0.00025 -0.00437 -0.00462 -1.12207 D34 2.02898 0.00024 -0.00053 -0.00473 -0.00527 2.02371 D35 -1.01032 0.00005 -0.00013 -0.00306 -0.00320 -1.01352 D36 -3.13187 0.00024 0.00008 -0.00082 -0.00075 -3.13262 D37 1.03093 0.00018 -0.00001 -0.00356 -0.00358 1.02735 D38 -0.04944 0.00024 0.00041 0.01033 0.01072 -0.03872 D39 3.06608 0.00017 0.00046 0.01414 0.01459 3.08067 D40 3.08712 0.00029 0.00070 0.01070 0.01140 3.09851 D41 -0.08055 0.00022 0.00075 0.01452 0.01526 -0.06529 D42 3.13976 0.00001 0.00000 0.00075 0.00075 3.14051 D43 -0.01373 -0.00001 0.00027 -0.00161 -0.00133 -0.01507 D44 0.00366 -0.00004 -0.00032 0.00034 0.00002 0.00369 D45 3.13336 -0.00006 -0.00005 -0.00202 -0.00206 3.13129 D46 3.10734 -0.00002 0.00014 0.00103 0.00117 3.10851 D47 -0.01967 0.00013 -0.00012 0.00865 0.00853 -0.01114 D48 -0.00566 0.00005 0.00009 -0.00316 -0.00307 -0.00873 D49 -3.13267 0.00020 -0.00018 0.00447 0.00429 -3.12838 D50 0.01776 0.00002 0.00009 0.00581 0.00590 0.02365 D51 -1.93919 0.00033 0.00133 0.01076 0.01211 -1.92708 Item Value Threshold Converged? Maximum Force 0.004759 0.000450 NO RMS Force 0.000758 0.000300 NO Maximum Displacement 0.032418 0.001800 NO RMS Displacement 0.008282 0.001200 NO Predicted change in Energy=-1.199266D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.585491 -0.112129 1.654573 2 6 0 0.362943 0.935513 0.611884 3 6 0 -0.434415 -1.494745 -0.039487 4 6 0 0.165119 -1.348855 1.345987 5 1 0 -0.746088 -2.526970 -0.300253 6 1 0 0.700028 1.944322 0.912813 7 6 0 -1.538700 -0.450855 -0.195876 8 6 0 -1.072546 0.916340 0.143633 9 16 0 1.345262 0.333190 -0.864859 10 8 0 0.608603 -1.212003 -0.988984 11 6 0 -2.770070 -0.775846 -0.590552 12 6 0 -1.806639 2.026467 0.032681 13 1 0 -3.568050 -0.054708 -0.707449 14 1 0 -3.071503 -1.783893 -0.838771 15 1 0 -2.825237 2.032137 -0.328949 16 1 0 -1.440602 3.012974 0.275307 17 1 0 0.237484 -2.220097 1.979064 18 1 0 1.056946 0.174830 2.586360 19 8 0 0.987882 1.173250 -2.000348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.494752 0.000000 3 C 2.412815 2.639360 0.000000 4 C 1.342173 2.407567 1.516661 0.000000 5 H 3.380223 3.748431 1.109336 2.219991 0.000000 6 H 2.189136 1.105386 3.744465 3.364339 4.853373 7 C 2.837444 2.488120 1.527616 2.467133 2.224721 8 C 2.467748 1.510052 2.500816 2.847557 3.487119 9 S 2.668914 1.873103 2.681387 3.018253 3.587901 10 O 2.863329 2.689787 1.438532 2.380650 2.009645 11 C 4.091564 3.767011 2.505149 3.562844 2.692065 12 C 3.595332 2.496546 3.779833 4.123760 4.687153 13 H 4.778531 4.263084 3.512770 4.452861 3.773773 14 H 4.731296 4.614649 2.770685 3.929141 2.499944 15 H 4.490580 3.500320 4.270682 4.814431 5.010903 16 H 3.971611 2.771624 4.629367 4.769722 5.612896 17 H 2.161002 3.441336 2.247694 1.079391 2.501374 18 H 1.082978 2.226844 3.450610 2.157660 4.345479 19 O 3.895198 2.696446 3.603624 4.270352 4.425902 6 7 8 9 10 6 H 0.000000 7 C 3.460920 0.000000 8 C 2.188699 1.483843 0.000000 9 S 2.484390 3.062597 2.683825 0.000000 10 O 3.686133 2.412318 2.939206 1.716303 0.000000 11 C 4.658433 1.333289 2.506812 4.270967 3.429929 12 C 2.657961 2.502229 1.335508 3.688800 4.167119 13 H 4.983759 2.130000 2.809771 4.931113 4.343158 14 H 5.584986 2.130678 3.500315 4.898013 3.727304 15 H 3.738606 2.799667 2.130789 4.535051 4.769838 16 H 2.476031 3.497105 2.132762 4.030169 4.862932 17 H 4.323565 3.318948 3.862930 3.979239 3.156468 18 H 2.461554 3.856125 3.324378 3.466860 3.861011 19 O 3.027196 3.503920 2.984631 1.456968 2.618424 11 12 13 14 15 11 C 0.000000 12 C 3.028130 0.000000 13 H 1.081886 2.825181 0.000000 14 H 1.081034 4.108303 1.803853 0.000000 15 H 2.820683 1.080903 2.247211 3.857804 0.000000 16 H 4.107597 1.079836 3.860378 5.187575 1.801216 17 H 4.211195 5.099034 5.136960 4.368050 5.726140 18 H 5.063853 4.260276 5.682645 5.710710 5.198073 19 O 4.461917 3.559569 4.892442 5.154858 4.251016 16 17 18 19 16 H 0.000000 17 H 5.753589 0.000000 18 H 4.431001 2.603075 0.000000 19 O 3.802726 5.283334 4.694624 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 -0.316892 0.985974 1.703475 2 6 0 -0.467053 -0.396697 1.155793 3 6 0 0.507890 1.386372 -0.528361 4 6 0 0.198183 1.898808 0.865107 5 1 0 0.899201 2.155358 -1.225614 6 1 0 -0.871245 -1.124159 1.883327 7 6 0 1.397525 0.151415 -0.397804 8 6 0 0.826381 -0.858025 0.527731 9 16 0 -1.643304 -0.196176 -0.288069 10 8 0 -0.740280 0.997206 -1.128356 11 6 0 2.551688 0.036978 -1.055429 12 6 0 1.358068 -2.057492 0.777066 13 1 0 3.198387 -0.826893 -0.978069 14 1 0 2.932340 0.790979 -1.730128 15 1 0 2.267003 -2.413218 0.312689 16 1 0 0.916742 -2.780455 1.446846 17 1 0 0.382992 2.937423 1.093604 18 1 0 -0.617648 1.174487 2.726632 19 8 0 -1.653425 -1.454543 -1.022349 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3675937 1.1141491 0.9583653 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 352.5586906170 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001590 -0.001291 -0.001680 Ang= 0.30 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) = -0.322495890956E-01 A.U. after 13 cycles NFock= 12 Conv=0.73D-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 -0.000475810 0.000501922 -0.000241176 2 6 -0.000381568 0.000004866 0.001429309 3 6 -0.001242311 -0.000695617 0.001403431 4 6 0.000044502 -0.000120636 -0.000502701 5 1 0.000139904 0.000121563 -0.000013863 6 1 0.000267884 -0.000235267 -0.000166473 7 6 0.000211712 -0.000017564 -0.000239035 8 6 0.000322821 0.000151664 -0.000454890 9 16 -0.001082219 -0.002234553 -0.002278647 10 8 0.002082060 0.003731497 -0.000017773 11 6 0.000133663 0.000009892 -0.000172524 12 6 -0.000054483 -0.000229473 -0.000050787 13 1 -0.000009482 0.000030872 0.000033453 14 1 0.000007702 -0.000003112 0.000038929 15 1 0.000004503 -0.000016180 0.000169890 16 1 0.000037145 -0.000003974 0.000035614 17 1 0.000009622 -0.000029156 -0.000016291 18 1 0.000006602 -0.000050949 -0.000047084 19 8 -0.000022249 -0.000915794 0.001090618 ------------------------------------------------------------------- Cartesian Forces: Max 0.003731497 RMS 0.000831497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003167095 RMS 0.000401506 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 3 4 5 6 DE= -1.56D-04 DEPred=-1.20D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-02 DXNew= 1.7842D+00 1.7662D-01 Trust test= 1.30D+00 RLast= 5.89D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00704 0.01167 0.01267 0.01362 0.01774 Eigenvalues --- 0.01938 0.02087 0.02907 0.02967 0.02977 Eigenvalues --- 0.03078 0.03552 0.04923 0.05223 0.06603 Eigenvalues --- 0.07618 0.08309 0.10109 0.10831 0.11836 Eigenvalues --- 0.12798 0.15985 0.15998 0.16000 0.16000 Eigenvalues --- 0.16002 0.16005 0.18051 0.19855 0.20649 Eigenvalues --- 0.24999 0.25030 0.25961 0.28129 0.29055 Eigenvalues --- 0.30135 0.31369 0.32608 0.32860 0.33196 Eigenvalues --- 0.35536 0.35804 0.35822 0.35904 0.36005 Eigenvalues --- 0.36022 0.36440 0.51474 0.57043 0.58760 Eigenvalues --- 0.59259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.83892370D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44869 -0.44869 Iteration 1 RMS(Cart)= 0.01434007 RMS(Int)= 0.00007574 Iteration 2 RMS(Cart)= 0.00009107 RMS(Int)= 0.00002125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82467 -0.00052 0.00006 -0.00240 -0.00235 2.82232 R2 2.53634 0.00002 0.00035 0.00002 0.00037 2.53671 R3 2.04653 -0.00005 -0.00022 -0.00020 -0.00042 2.04611 R4 2.08888 -0.00018 0.00000 -0.00079 -0.00078 2.08809 R5 2.85358 -0.00018 0.00010 -0.00075 -0.00065 2.85294 R6 3.53965 0.00078 0.00467 0.00429 0.00895 3.54861 R7 2.86607 -0.00051 -0.00059 -0.00187 -0.00244 2.86363 R8 2.09634 -0.00015 0.00037 -0.00069 -0.00031 2.09603 R9 2.88678 -0.00038 0.00045 -0.00119 -0.00074 2.88604 R10 2.71843 0.00104 0.00163 0.00298 0.00462 2.72306 R11 2.03975 0.00001 0.00005 -0.00001 0.00004 2.03979 R12 2.80406 -0.00021 0.00088 -0.00022 0.00066 2.80472 R13 2.51955 -0.00010 -0.00022 -0.00017 -0.00039 2.51916 R14 2.52374 -0.00021 0.00013 -0.00048 -0.00036 2.52339 R15 3.24334 -0.00317 -0.00683 -0.01195 -0.01877 3.22458 R16 2.75327 -0.00137 0.00571 -0.00486 0.00086 2.75413 R17 2.04447 0.00002 0.00001 0.00010 0.00011 2.04458 R18 2.04286 -0.00001 -0.00004 -0.00004 -0.00008 2.04278 R19 2.04261 -0.00006 -0.00011 -0.00024 -0.00034 2.04227 R20 2.04059 0.00002 0.00012 0.00005 0.00017 2.04077 A1 2.02506 -0.00005 -0.00026 0.00038 0.00009 2.02515 A2 2.07063 0.00006 0.00038 0.00002 0.00041 2.07104 A3 2.18746 -0.00001 -0.00006 -0.00042 -0.00048 2.18698 A4 1.98705 -0.00004 0.00159 0.00098 0.00258 1.98963 A5 1.92724 0.00015 -0.00145 -0.00100 -0.00245 1.92479 A6 1.81986 0.00014 0.00196 0.00417 0.00610 1.82596 A7 1.96698 0.00009 0.00009 0.00263 0.00272 1.96970 A8 1.92642 0.00003 -0.00193 -0.00256 -0.00448 1.92194 A9 1.82346 -0.00042 -0.00033 -0.00469 -0.00501 1.81845 A10 1.99907 -0.00008 -0.00075 0.00096 0.00017 1.99924 A11 1.88972 0.00036 0.00092 0.00264 0.00354 1.89326 A12 1.87280 -0.00008 -0.00048 -0.00282 -0.00326 1.86954 A13 1.99181 0.00000 0.00190 0.00173 0.00364 1.99545 A14 1.80435 0.00024 -0.00003 -0.00050 -0.00051 1.80384 A15 1.89890 -0.00051 -0.00189 -0.00282 -0.00477 1.89413 A16 2.00697 -0.00013 0.00012 -0.00003 0.00009 2.00706 A17 2.19926 0.00008 0.00043 0.00019 0.00061 2.19987 A18 2.07675 0.00004 -0.00060 -0.00017 -0.00078 2.07597 A19 1.95963 -0.00016 -0.00028 0.00034 0.00000 1.95963 A20 2.13100 0.00008 0.00006 -0.00017 -0.00008 2.13092 A21 2.19255 0.00008 0.00022 -0.00016 0.00008 2.19263 A22 1.96199 -0.00001 -0.00013 -0.00003 -0.00022 1.96177 A23 2.13855 0.00008 -0.00012 0.00056 0.00046 2.13901 A24 2.18243 -0.00007 0.00029 -0.00045 -0.00014 2.18228 A25 1.69253 0.00002 -0.00117 -0.00015 -0.00140 1.69113 A26 1.87590 -0.00018 -0.00309 -0.00571 -0.00876 1.86713 A27 1.93634 -0.00006 0.00408 0.00497 0.00905 1.94539 A28 2.02687 0.00061 0.00314 0.00326 0.00633 2.03320 A29 2.15401 -0.00002 -0.00020 -0.00023 -0.00043 2.15358 A30 2.15650 0.00000 0.00000 0.00001 0.00001 2.15651 A31 1.97260 0.00003 0.00019 0.00022 0.00041 1.97301 A32 2.15333 0.00004 0.00014 0.00033 0.00047 2.15380 A33 2.15844 -0.00006 -0.00023 -0.00051 -0.00075 2.15769 A34 1.97123 0.00003 0.00005 0.00027 0.00031 1.97154 D1 3.11712 0.00024 0.00274 0.00246 0.00521 3.12233 D2 0.88415 0.00002 0.00255 -0.00108 0.00146 0.88561 D3 -1.06560 0.00036 0.00255 0.00263 0.00519 -1.06041 D4 -0.01717 0.00004 -0.00250 0.00548 0.00298 -0.01419 D5 -2.25014 -0.00019 -0.00269 0.00194 -0.00077 -2.25090 D6 2.08330 0.00016 -0.00269 0.00565 0.00297 2.08626 D7 0.03167 -0.00014 -0.00129 0.00328 0.00198 0.03365 D8 -3.13251 -0.00023 -0.00441 0.00280 -0.00162 -3.13414 D9 -3.11778 0.00008 0.00435 0.00003 0.00438 -3.11340 D10 0.00122 -0.00001 0.00123 -0.00044 0.00078 0.00200 D11 -0.84896 -0.00003 -0.00435 -0.00759 -0.01193 -0.86089 D12 2.31420 -0.00005 -0.00604 -0.01170 -0.01774 2.29646 D13 -3.09288 -0.00018 -0.00537 -0.01022 -0.01560 -3.10848 D14 0.07028 -0.00020 -0.00706 -0.01433 -0.02140 0.04888 D15 1.09847 -0.00001 -0.00287 -0.00558 -0.00848 1.08999 D16 -2.02156 -0.00003 -0.00456 -0.00969 -0.01428 -2.03584 D17 0.96649 -0.00014 -0.00266 -0.01152 -0.01417 0.95232 D18 2.96642 -0.00025 0.00043 -0.00778 -0.00735 2.95907 D19 3.10716 -0.00008 -0.00061 -0.00921 -0.00983 3.09733 D20 -1.17610 -0.00019 0.00248 -0.00547 -0.00301 -1.17911 D21 -1.05715 -0.00020 -0.00173 -0.01021 -0.01189 -1.06904 D22 0.94277 -0.00031 0.00137 -0.00647 -0.00507 0.93770 D23 3.10530 -0.00017 -0.00168 -0.00476 -0.00644 3.09886 D24 -0.01540 -0.00009 0.00120 -0.00433 -0.00313 -0.01853 D25 -0.93342 0.00008 0.00107 0.00057 0.00166 -0.93176 D26 2.22907 0.00016 0.00395 0.00101 0.00497 2.23404 D27 1.11347 -0.00038 -0.00093 -0.00287 -0.00383 1.10964 D28 -2.00723 -0.00030 0.00195 -0.00243 -0.00052 -2.00775 D29 0.90798 -0.00007 -0.00315 -0.00932 -0.01248 0.89550 D30 -2.22943 -0.00010 -0.00344 -0.01032 -0.01377 -2.24320 D31 -3.12664 0.00013 -0.00192 -0.00445 -0.00635 -3.13299 D32 0.01914 0.00010 -0.00221 -0.00545 -0.00765 0.01149 D33 -1.12207 0.00010 -0.00207 -0.00590 -0.00798 -1.13005 D34 2.02371 0.00007 -0.00236 -0.00690 -0.00928 2.01444 D35 -1.01352 0.00001 -0.00144 -0.01134 -0.01281 -1.02633 D36 -3.13262 0.00001 -0.00034 -0.01086 -0.01123 3.13934 D37 1.02735 0.00012 -0.00161 -0.01123 -0.01286 1.01450 D38 -0.03872 0.00010 0.00481 0.01209 0.01688 -0.02184 D39 3.08067 0.00011 0.00655 0.01634 0.02286 3.10353 D40 3.09851 0.00012 0.00511 0.01313 0.01823 3.11675 D41 -0.06529 0.00014 0.00685 0.01738 0.02422 -0.04107 D42 3.14051 -0.00001 0.00034 0.00048 0.00082 3.14134 D43 -0.01507 0.00004 -0.00060 0.00112 0.00053 -0.01453 D44 0.00369 -0.00004 0.00001 -0.00066 -0.00065 0.00303 D45 3.13129 0.00002 -0.00093 -0.00001 -0.00095 3.13035 D46 3.10851 0.00015 0.00053 0.00732 0.00784 3.11635 D47 -0.01114 -0.00001 0.00383 0.00212 0.00595 -0.00519 D48 -0.00873 0.00013 -0.00138 0.00267 0.00129 -0.00744 D49 -3.12838 -0.00003 0.00192 -0.00253 -0.00060 -3.12899 D50 0.02365 0.00009 0.00265 0.01566 0.01830 0.04195 D51 -1.92708 0.00030 0.00543 0.02064 0.02610 -1.90098 Item Value Threshold Converged? Maximum Force 0.003167 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.055836 0.001800 NO RMS Displacement 0.014349 0.001200 NO Predicted change in Energy=-6.458877D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.586664 -0.107300 1.655302 2 6 0 0.366583 0.934503 0.608032 3 6 0 -0.436476 -1.496777 -0.029909 4 6 0 0.162009 -1.344549 1.353920 5 1 0 -0.745742 -2.530453 -0.287061 6 1 0 0.710959 1.943465 0.898486 7 6 0 -1.535959 -0.450451 -0.199493 8 6 0 -1.070327 0.915993 0.145245 9 16 0 1.337066 0.323999 -0.879157 10 8 0 0.611711 -1.217337 -0.978401 11 6 0 -2.762770 -0.772330 -0.609905 12 6 0 -1.808515 2.024526 0.048763 13 1 0 -3.557114 -0.048818 -0.736996 14 1 0 -3.063450 -1.779557 -0.862151 15 1 0 -2.830658 2.030021 -0.302166 16 1 0 -1.442510 3.010122 0.295517 17 1 0 0.233261 -2.213199 1.990709 18 1 0 1.061751 0.182295 2.584164 19 8 0 0.959422 1.164768 -2.008125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.493507 0.000000 3 C 2.411929 2.638750 0.000000 4 C 1.342367 2.406715 1.515368 0.000000 5 H 3.379312 3.747584 1.109170 2.218828 0.000000 6 H 2.189487 1.104971 3.743500 3.364491 4.852159 7 C 2.839638 2.487943 1.527226 2.468926 2.226774 8 C 2.464350 1.509710 2.500781 2.844222 3.488586 9 S 2.678172 1.877841 2.679907 3.025136 3.582815 10 O 2.858181 2.684637 1.440979 2.378683 2.011195 11 C 4.097821 3.766895 2.504569 3.569086 2.695113 12 C 3.586437 2.496393 3.779981 4.115466 4.689360 13 H 4.785124 4.262795 3.512113 4.459005 3.776873 14 H 4.738919 4.614400 2.770124 3.937485 2.503268 15 H 4.480838 3.500138 4.271363 4.804831 5.014482 16 H 3.960414 2.771042 4.629271 4.760027 5.614522 17 H 2.161528 3.440581 2.246042 1.079411 2.499466 18 H 1.082755 2.225797 3.449254 2.157380 4.343958 19 O 3.895870 2.692352 3.598013 4.270350 4.418632 6 7 8 9 10 6 H 0.000000 7 C 3.461940 0.000000 8 C 2.189989 1.484192 0.000000 9 S 2.484893 3.052210 2.682424 0.000000 10 O 3.677393 2.409833 2.939885 1.706372 0.000000 11 C 4.660213 1.333083 2.507000 4.252422 3.423587 12 C 2.660141 2.502284 1.335318 3.694253 4.173994 13 H 4.986025 2.129622 2.809505 4.910418 4.336222 14 H 5.586314 2.130462 3.500482 4.877477 3.719734 15 H 3.740603 2.799916 2.130728 4.540193 4.780432 16 H 2.477652 3.497046 2.132247 4.039945 4.869712 17 H 4.324233 3.321806 3.859652 3.986463 3.154453 18 H 2.462982 3.859690 3.321505 3.477136 3.854007 19 O 3.019353 3.479513 2.969642 1.457422 2.618331 11 12 13 14 15 11 C 0.000000 12 C 3.027680 0.000000 13 H 1.081944 2.823787 0.000000 14 H 1.080992 4.108001 1.804113 0.000000 15 H 2.820015 1.080721 2.244636 3.857546 0.000000 16 H 4.107288 1.079929 3.859372 5.187356 1.801327 17 H 4.220841 5.089038 5.147024 4.381228 5.713999 18 H 5.073495 4.249765 5.693631 5.722171 5.186120 19 O 4.422905 3.554074 4.846407 5.115253 4.245429 16 17 18 19 16 H 0.000000 17 H 5.741512 0.000000 18 H 4.416541 2.603263 0.000000 19 O 3.805440 5.284756 4.697323 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 -0.327173 0.987407 1.704468 2 6 0 -0.464551 -0.396269 1.159370 3 6 0 0.489941 1.393762 -0.528154 4 6 0 0.178912 1.904000 0.864418 5 1 0 0.867499 2.166613 -1.228446 6 1 0 -0.866070 -1.127084 1.884389 7 6 0 1.387846 0.164635 -0.403920 8 6 0 0.834658 -0.843811 0.534081 9 16 0 -1.638326 -0.218156 -0.295557 10 8 0 -0.759855 0.989741 -1.120772 11 6 0 2.532779 0.052920 -1.077536 12 6 0 1.389556 -2.028847 0.800265 13 1 0 3.184654 -0.807566 -1.005246 14 1 0 2.899675 0.805492 -1.761323 15 1 0 2.306844 -2.372334 0.343583 16 1 0 0.960916 -2.750911 1.479336 17 1 0 0.352991 2.945056 1.090312 18 1 0 -0.630897 1.175449 2.726598 19 8 0 -1.614419 -1.483116 -1.019007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3628712 1.1175271 0.9632127 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 352.7071666750 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.002254 -0.000605 -0.006588 Ang= 0.80 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) = -0.323334464067E-01 A.U. after 14 cycles NFock= 13 Conv=0.48D-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 -0.000098910 0.000270502 -0.000279029 2 6 0.000153591 0.000073065 0.000519003 3 6 -0.001048007 -0.000399041 0.000811504 4 6 0.000164025 -0.000233334 -0.000266015 5 1 0.000000096 0.000262080 -0.000086620 6 1 0.000118201 -0.000184536 0.000012580 7 6 0.000303493 -0.000051632 0.000153191 8 6 0.000080116 -0.000014185 -0.000271131 9 16 -0.000859928 0.000235233 -0.001223355 10 8 0.001204054 0.001211224 -0.000441856 11 6 -0.000113713 -0.000019769 -0.000234298 12 6 -0.000102669 -0.000001784 -0.000003774 13 1 -0.000031413 0.000015955 -0.000013657 14 1 -0.000028057 -0.000027663 0.000044663 15 1 -0.000011393 0.000006002 0.000026403 16 1 -0.000002960 -0.000011892 0.000025316 17 1 0.000005044 0.000037960 0.000085772 18 1 0.000006578 -0.000007279 0.000121448 19 8 0.000261851 -0.001160906 0.001019854 ------------------------------------------------------------------- Cartesian Forces: Max 0.001223355 RMS 0.000435668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001527577 RMS 0.000220460 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 4 5 6 7 DE= -8.39D-05 DEPred=-6.46D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-02 DXNew= 1.7842D+00 2.4890D-01 Trust test= 1.30D+00 RLast= 8.30D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00581 0.01156 0.01260 0.01371 0.01775 Eigenvalues --- 0.01886 0.02047 0.02925 0.02966 0.02980 Eigenvalues --- 0.03077 0.03716 0.04785 0.05191 0.06646 Eigenvalues --- 0.07805 0.08323 0.10135 0.10955 0.11902 Eigenvalues --- 0.12731 0.15966 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16024 0.17794 0.18960 0.20597 Eigenvalues --- 0.24938 0.25004 0.25249 0.28146 0.29051 Eigenvalues --- 0.30316 0.31376 0.32569 0.32898 0.33214 Eigenvalues --- 0.35553 0.35805 0.35822 0.35903 0.36006 Eigenvalues --- 0.36022 0.36508 0.51690 0.57846 0.58670 Eigenvalues --- 0.61034 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-9.97443264D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.58331 -0.77395 0.19063 Iteration 1 RMS(Cart)= 0.00988331 RMS(Int)= 0.00003805 Iteration 2 RMS(Cart)= 0.00004565 RMS(Int)= 0.00001480 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82232 -0.00023 -0.00140 0.00039 -0.00102 2.82130 R2 2.53671 0.00015 0.00006 0.00048 0.00054 2.53725 R3 2.04611 0.00011 -0.00015 0.00047 0.00031 2.04642 R4 2.08809 -0.00013 -0.00046 -0.00022 -0.00067 2.08742 R5 2.85294 0.00014 -0.00042 0.00075 0.00033 2.85327 R6 3.54861 0.00011 0.00324 0.00078 0.00402 3.55263 R7 2.86363 -0.00006 -0.00118 -0.00004 -0.00121 2.86242 R8 2.09603 -0.00022 -0.00034 -0.00056 -0.00090 2.09513 R9 2.88604 -0.00021 -0.00062 0.00038 -0.00025 2.88579 R10 2.72306 0.00086 0.00200 0.00235 0.00436 2.72742 R11 2.03979 0.00002 0.00000 0.00010 0.00010 2.03989 R12 2.80472 -0.00004 0.00001 0.00063 0.00064 2.80536 R13 2.51916 0.00023 -0.00013 0.00057 0.00044 2.51960 R14 2.52339 0.00005 -0.00026 0.00044 0.00018 2.52356 R15 3.22458 -0.00104 -0.00805 -0.00081 -0.00885 3.21572 R16 2.75413 -0.00153 -0.00193 -0.00012 -0.00205 2.75208 R17 2.04458 0.00004 0.00006 0.00009 0.00015 2.04473 R18 2.04278 0.00002 -0.00003 0.00009 0.00006 2.04284 R19 2.04227 0.00000 -0.00015 0.00007 -0.00008 2.04218 R20 2.04077 -0.00001 0.00005 -0.00001 0.00004 2.04081 A1 2.02515 0.00000 0.00016 0.00075 0.00090 2.02605 A2 2.07104 0.00005 0.00007 0.00002 0.00011 2.07115 A3 2.18698 -0.00005 -0.00026 -0.00077 -0.00101 2.18597 A4 1.98963 -0.00002 0.00083 -0.00078 0.00006 1.98969 A5 1.92479 0.00006 -0.00081 -0.00031 -0.00112 1.92368 A6 1.82596 0.00002 0.00272 0.00076 0.00345 1.82941 A7 1.96970 0.00007 0.00155 0.00106 0.00260 1.97230 A8 1.92194 0.00003 -0.00179 0.00028 -0.00150 1.92044 A9 1.81845 -0.00016 -0.00278 -0.00105 -0.00383 1.81463 A10 1.99924 0.00007 0.00042 0.00145 0.00186 2.00110 A11 1.89326 0.00018 0.00168 0.00105 0.00273 1.89599 A12 1.86954 -0.00016 -0.00170 -0.00178 -0.00347 1.86608 A13 1.99545 -0.00009 0.00132 -0.00067 0.00065 1.99610 A14 1.80384 0.00008 -0.00029 -0.00012 -0.00039 1.80345 A15 1.89413 -0.00012 -0.00198 -0.00022 -0.00223 1.89190 A16 2.00706 -0.00005 0.00000 -0.00034 -0.00034 2.00672 A17 2.19987 -0.00006 0.00017 -0.00052 -0.00034 2.19953 A18 2.07597 0.00011 -0.00020 0.00087 0.00067 2.07664 A19 1.95963 -0.00003 0.00012 0.00053 0.00061 1.96024 A20 2.13092 0.00002 -0.00007 -0.00027 -0.00033 2.13059 A21 2.19263 0.00002 -0.00004 -0.00024 -0.00027 2.19236 A22 1.96177 0.00002 -0.00007 -0.00027 -0.00037 1.96140 A23 2.13901 0.00007 0.00032 0.00034 0.00068 2.13969 A24 2.18228 -0.00009 -0.00021 -0.00008 -0.00027 2.18201 A25 1.69113 0.00017 -0.00032 0.00019 -0.00019 1.69093 A26 1.86713 0.00023 -0.00380 0.00424 0.00045 1.86759 A27 1.94539 -0.00026 0.00355 -0.00451 -0.00095 1.94444 A28 2.03320 0.00003 0.00236 0.00025 0.00255 2.03574 A29 2.15358 0.00001 -0.00016 0.00014 -0.00003 2.15356 A30 2.15651 0.00000 0.00001 0.00001 0.00002 2.15653 A31 1.97301 -0.00001 0.00016 -0.00015 0.00001 1.97302 A32 2.15380 0.00002 0.00021 0.00008 0.00030 2.15410 A33 2.15769 -0.00002 -0.00034 -0.00001 -0.00034 2.15735 A34 1.97154 0.00000 0.00016 -0.00011 0.00005 1.97158 D1 3.12233 0.00004 0.00187 0.00058 0.00246 3.12479 D2 0.88561 -0.00008 -0.00023 0.00003 -0.00019 0.88542 D3 -1.06041 0.00008 0.00195 0.00099 0.00295 -1.05745 D4 -0.01419 0.00003 0.00280 0.00027 0.00306 -0.01112 D5 -2.25090 -0.00009 0.00070 -0.00028 0.00041 -2.25049 D6 2.08626 0.00006 0.00287 0.00068 0.00356 2.08982 D7 0.03365 -0.00007 0.00170 -0.00028 0.00142 0.03507 D8 -3.13414 -0.00003 0.00093 0.00010 0.00101 -3.13312 D9 -3.11340 -0.00005 0.00070 0.00006 0.00077 -3.11263 D10 0.00200 -0.00002 -0.00007 0.00044 0.00037 0.00237 D11 -0.86089 0.00003 -0.00511 -0.00101 -0.00612 -0.86702 D12 2.29646 0.00002 -0.00778 -0.00097 -0.00875 2.28772 D13 -3.10848 -0.00004 -0.00682 -0.00056 -0.00739 -3.11586 D14 0.04888 -0.00005 -0.00948 -0.00052 -0.01001 0.03887 D15 1.08999 -0.00001 -0.00373 -0.00080 -0.00455 1.08544 D16 -2.03584 -0.00002 -0.00639 -0.00075 -0.00717 -2.04301 D17 0.95232 -0.00005 -0.00713 -0.00363 -0.01076 0.94156 D18 2.95907 -0.00021 -0.00447 -0.00726 -0.01174 2.94733 D19 3.09733 -0.00005 -0.00547 -0.00395 -0.00943 3.08790 D20 -1.17911 -0.00020 -0.00281 -0.00758 -0.01041 -1.18951 D21 -1.06904 -0.00005 -0.00620 -0.00316 -0.00934 -1.07838 D22 0.93770 -0.00021 -0.00354 -0.00679 -0.01032 0.92739 D23 3.09886 -0.00002 -0.00304 0.00015 -0.00290 3.09595 D24 -0.01853 -0.00006 -0.00234 -0.00017 -0.00252 -0.02105 D25 -0.93176 0.00007 0.00052 0.00131 0.00184 -0.92992 D26 2.23404 0.00004 0.00122 0.00099 0.00223 2.23626 D27 1.10964 -0.00006 -0.00184 0.00065 -0.00122 1.10842 D28 -2.00775 -0.00010 -0.00113 0.00033 -0.00083 -2.00858 D29 0.89550 -0.00009 -0.00594 -0.00231 -0.00824 0.88726 D30 -2.24320 -0.00012 -0.00657 -0.00523 -0.01181 -2.25501 D31 -3.13299 0.00009 -0.00289 0.00003 -0.00285 -3.13584 D32 0.01149 0.00006 -0.00352 -0.00289 -0.00641 0.00508 D33 -1.13005 0.00006 -0.00377 -0.00065 -0.00441 -1.13445 D34 2.01444 0.00003 -0.00441 -0.00357 -0.00797 2.00646 D35 -1.02633 -0.00009 -0.00686 -0.00423 -0.01111 -1.03744 D36 3.13934 -0.00014 -0.00641 -0.00501 -0.01143 3.12791 D37 1.01450 -0.00002 -0.00682 -0.00406 -0.01089 1.00361 D38 -0.02184 0.00004 0.00780 0.00254 0.01033 -0.01151 D39 3.10353 0.00006 0.01056 0.00250 0.01304 3.11657 D40 3.11675 0.00008 0.00846 0.00559 0.01405 3.13079 D41 -0.04107 0.00009 0.01122 0.00555 0.01676 -0.02432 D42 3.14134 0.00002 0.00034 0.00251 0.00285 -3.13899 D43 -0.01453 0.00006 0.00056 0.00302 0.00359 -0.01095 D44 0.00303 -0.00001 -0.00039 -0.00081 -0.00120 0.00183 D45 3.13035 0.00003 -0.00016 -0.00031 -0.00047 3.12988 D46 3.11635 0.00003 0.00435 -0.00200 0.00235 3.11870 D47 -0.00519 -0.00002 0.00184 0.00058 0.00243 -0.00276 D48 -0.00744 0.00002 0.00134 -0.00195 -0.00061 -0.00805 D49 -3.12899 -0.00003 -0.00117 0.00064 -0.00053 -3.12952 D50 0.04195 0.00012 0.00955 0.00483 0.01437 0.05632 D51 -1.90098 -0.00014 0.01292 0.00130 0.01423 -1.88675 Item Value Threshold Converged? Maximum Force 0.001528 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.041701 0.001800 NO RMS Displacement 0.009888 0.001200 NO Predicted change in Energy=-1.726457D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.588958 -0.104754 1.655740 2 6 0 0.368942 0.934754 0.606946 3 6 0 -0.437729 -1.497908 -0.023439 4 6 0 0.161733 -1.342531 1.358914 5 1 0 -0.747017 -2.531229 -0.279942 6 1 0 0.717840 1.942914 0.893401 7 6 0 -1.534139 -0.449771 -0.200406 8 6 0 -1.069293 0.916452 0.147705 9 16 0 1.330397 0.321014 -0.887447 10 8 0 0.614796 -1.220619 -0.971266 11 6 0 -2.757554 -0.769393 -0.623285 12 6 0 -1.810396 2.023830 0.059340 13 1 0 -3.549259 -0.044317 -0.758361 14 1 0 -3.057774 -1.776171 -0.877996 15 1 0 -2.834072 2.028898 -0.286961 16 1 0 -1.445111 3.009033 0.308795 17 1 0 0.232362 -2.209005 1.998820 18 1 0 1.065867 0.186072 2.583476 19 8 0 0.937355 1.151652 -2.017262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492967 0.000000 3 C 2.411350 2.639308 0.000000 4 C 1.342654 2.407159 1.514726 0.000000 5 H 3.379272 3.747662 1.108695 2.219162 0.000000 6 H 2.188770 1.104615 3.743687 3.364537 4.851855 7 C 2.841101 2.488060 1.527096 2.470725 2.226736 8 C 2.463094 1.509887 2.501460 2.843494 3.489019 9 S 2.683060 1.879969 2.679787 3.029735 3.580503 10 O 2.854292 2.682690 1.443287 2.376946 2.012502 11 C 4.103028 3.767301 2.504423 3.574889 2.695220 12 C 3.582773 2.497093 3.780702 4.112246 4.689824 13 H 4.791281 4.263207 3.512072 4.465386 3.777059 14 H 4.744693 4.614818 2.769897 3.944240 2.503473 15 H 4.477018 3.500788 4.272033 4.801071 5.015038 16 H 3.955675 2.771699 4.630088 4.756133 5.615020 17 H 2.161651 3.440812 2.245932 1.079465 2.501153 18 H 1.082920 2.225511 3.448564 2.157229 4.343897 19 O 3.897548 2.693809 3.589757 4.268618 4.406700 6 7 8 9 10 6 H 0.000000 7 C 3.463057 0.000000 8 C 2.191696 1.484530 0.000000 9 S 2.485398 3.044947 2.680410 0.000000 10 O 3.673628 2.409637 2.941993 1.701688 0.000000 11 C 4.662115 1.333315 2.507334 4.239117 3.420152 12 C 2.663491 2.502496 1.335412 3.696021 4.179731 13 H 4.988541 2.129886 2.809673 4.895015 4.332247 14 H 5.587907 2.130711 3.500906 4.863571 3.715522 15 H 3.743892 2.800200 2.130942 4.540953 4.787726 16 H 2.481276 3.497218 2.132154 4.044735 4.875626 17 H 4.323895 3.324459 3.858681 3.992144 3.153502 18 H 2.462513 3.861907 3.320444 3.483603 3.849472 19 O 3.024276 3.460318 2.961256 1.456339 2.612626 11 12 13 14 15 11 C 0.000000 12 C 3.027405 0.000000 13 H 1.082025 2.823031 0.000000 14 H 1.081023 4.107865 1.804215 0.000000 15 H 2.819469 1.080677 2.243196 3.857190 0.000000 16 H 4.107041 1.079948 3.858653 5.187228 1.801334 17 H 4.229363 5.084420 5.156411 4.391857 5.708558 18 H 5.080825 4.245175 5.702661 5.730323 5.181211 19 O 4.391575 3.552901 4.810912 5.082433 4.241127 16 17 18 19 16 H 0.000000 17 H 5.735679 0.000000 18 H 4.410022 2.602489 0.000000 19 O 3.812682 5.283932 4.702728 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 -0.338878 0.991398 1.703068 2 6 0 -0.461447 -0.395512 1.164169 3 6 0 0.472815 1.399109 -0.530659 4 6 0 0.157730 1.910656 0.859822 5 1 0 0.839570 2.172120 -1.235747 6 1 0 -0.857606 -1.126674 1.891240 7 6 0 1.380732 0.177465 -0.406983 8 6 0 0.843342 -0.830489 0.541209 9 16 0 -1.633286 -0.241432 -0.297794 10 8 0 -0.777472 0.979932 -1.117302 11 6 0 2.519048 0.069004 -1.092696 12 6 0 1.417481 -2.003670 0.819306 13 1 0 3.176805 -0.787327 -1.023191 14 1 0 2.874301 0.820505 -1.783820 15 1 0 2.340077 -2.337143 0.366013 16 1 0 1.000410 -2.725429 1.505895 17 1 0 0.321104 2.954140 1.082745 18 1 0 -0.644334 1.180696 2.724625 19 8 0 -1.580366 -1.504400 -1.021007 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589889 1.1197843 0.9669562 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 352.7906805274 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.002302 -0.000304 -0.006210 Ang= 0.76 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) = -0.323555051554E-01 A.U. after 14 cycles NFock= 13 Conv=0.33D-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 -0.000031160 0.000026532 -0.000223353 2 6 0.000105212 -0.000003377 -0.000087837 3 6 -0.000462367 0.000018528 0.000295264 4 6 0.000068574 -0.000009371 -0.000148222 5 1 -0.000011519 0.000155275 -0.000051626 6 1 -0.000028879 -0.000082551 0.000024321 7 6 0.000151515 -0.000031648 0.000068391 8 6 -0.000075554 -0.000009927 -0.000047105 9 16 -0.000236991 0.000481836 -0.000056145 10 8 0.000243685 -0.000160606 -0.000182001 11 6 0.000087487 0.000036599 -0.000036841 12 6 0.000081284 -0.000091133 -0.000014811 13 1 0.000008156 0.000000326 -0.000008207 14 1 -0.000004951 -0.000006206 0.000024280 15 1 0.000000338 -0.000007782 0.000008719 16 1 -0.000017073 -0.000028406 0.000036471 17 1 0.000024169 0.000050248 0.000033375 18 1 0.000009000 -0.000003153 0.000054397 19 8 0.000089075 -0.000335186 0.000310931 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481836 RMS 0.000140992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000456434 RMS 0.000075708 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 4 5 6 7 8 DE= -2.21D-05 DEPred=-1.73D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 5.62D-02 DXNew= 1.7842D+00 1.6868D-01 Trust test= 1.28D+00 RLast= 5.62D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00494 0.01153 0.01238 0.01372 0.01775 Eigenvalues --- 0.01835 0.02043 0.02934 0.02968 0.02974 Eigenvalues --- 0.03071 0.03610 0.04774 0.05223 0.06642 Eigenvalues --- 0.07827 0.08126 0.10480 0.10841 0.12150 Eigenvalues --- 0.12842 0.15920 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16012 0.17889 0.20289 0.20618 Eigenvalues --- 0.24889 0.25003 0.25275 0.28342 0.29052 Eigenvalues --- 0.30253 0.31580 0.32554 0.32928 0.33247 Eigenvalues --- 0.35553 0.35806 0.35822 0.35900 0.36008 Eigenvalues --- 0.36026 0.36157 0.51036 0.54987 0.58461 Eigenvalues --- 0.59167 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.20020293D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22881 -0.24092 -0.06090 0.07301 Iteration 1 RMS(Cart)= 0.00331243 RMS(Int)= 0.00000424 Iteration 2 RMS(Cart)= 0.00000476 RMS(Int)= 0.00000230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82130 -0.00015 -0.00022 -0.00035 -0.00056 2.82074 R2 2.53725 -0.00004 0.00006 -0.00012 -0.00005 2.53719 R3 2.04642 0.00005 0.00011 0.00008 0.00020 2.04662 R4 2.08742 -0.00008 -0.00015 -0.00019 -0.00033 2.08709 R5 2.85327 -0.00004 0.00007 -0.00036 -0.00029 2.85298 R6 3.55263 -0.00023 0.00005 -0.00056 -0.00050 3.55212 R7 2.86242 -0.00009 -0.00015 -0.00040 -0.00056 2.86186 R8 2.09513 -0.00013 -0.00026 -0.00026 -0.00052 2.09461 R9 2.88579 -0.00021 -0.00012 -0.00058 -0.00070 2.88509 R10 2.72742 0.00022 0.00068 0.00045 0.00112 2.72854 R11 2.03989 -0.00002 0.00001 -0.00006 -0.00005 2.03984 R12 2.80536 -0.00012 -0.00001 -0.00040 -0.00040 2.80495 R13 2.51960 -0.00008 0.00014 -0.00029 -0.00015 2.51945 R14 2.52356 -0.00014 0.00002 -0.00028 -0.00026 2.52331 R15 3.21572 0.00006 -0.00069 0.00028 -0.00041 3.21531 R16 2.75208 -0.00046 -0.00141 0.00050 -0.00091 2.75118 R17 2.04473 0.00000 0.00003 -0.00004 -0.00001 2.04472 R18 2.04284 0.00000 0.00002 -0.00002 0.00001 2.04284 R19 2.04218 0.00000 0.00000 -0.00002 -0.00002 2.04216 R20 2.04081 -0.00002 -0.00001 -0.00006 -0.00007 2.04073 A1 2.02605 0.00003 0.00025 0.00019 0.00044 2.02649 A2 2.07115 0.00000 -0.00004 0.00003 -0.00001 2.07114 A3 2.18597 -0.00004 -0.00022 -0.00022 -0.00043 2.18554 A4 1.98969 0.00001 -0.00028 -0.00004 -0.00032 1.98937 A5 1.92368 -0.00002 0.00001 -0.00029 -0.00028 1.92340 A6 1.82941 -0.00004 0.00040 -0.00023 0.00017 1.82958 A7 1.97230 0.00001 0.00055 -0.00008 0.00047 1.97277 A8 1.92044 0.00001 0.00003 0.00039 0.00042 1.92085 A9 1.81463 0.00002 -0.00076 0.00029 -0.00048 1.81415 A10 2.00110 0.00007 0.00054 0.00056 0.00111 2.00221 A11 1.89599 0.00002 0.00043 0.00059 0.00103 1.89702 A12 1.86608 -0.00008 -0.00068 -0.00090 -0.00158 1.86450 A13 1.99610 -0.00003 -0.00021 -0.00016 -0.00037 1.99573 A14 1.80345 -0.00002 -0.00008 -0.00018 -0.00026 1.80319 A15 1.89190 0.00004 -0.00014 -0.00007 -0.00021 1.89169 A16 2.00672 0.00000 -0.00010 0.00003 -0.00008 2.00664 A17 2.19953 -0.00006 -0.00015 -0.00032 -0.00047 2.19906 A18 2.07664 0.00006 0.00026 0.00027 0.00053 2.07718 A19 1.96024 0.00005 0.00018 0.00037 0.00055 1.96079 A20 2.13059 -0.00002 -0.00008 -0.00017 -0.00026 2.13033 A21 2.19236 -0.00003 -0.00010 -0.00019 -0.00029 2.19206 A22 1.96140 0.00001 -0.00006 -0.00002 -0.00008 1.96132 A23 2.13969 0.00001 0.00017 -0.00003 0.00014 2.13983 A24 2.18201 -0.00002 -0.00011 0.00006 -0.00005 2.18197 A25 1.69093 0.00009 0.00016 0.00026 0.00042 1.69135 A26 1.86759 0.00005 0.00071 0.00015 0.00086 1.86845 A27 1.94444 -0.00010 -0.00099 -0.00035 -0.00134 1.94310 A28 2.03574 -0.00015 0.00000 -0.00041 -0.00042 2.03532 A29 2.15356 0.00000 0.00003 -0.00005 -0.00002 2.15354 A30 2.15653 0.00000 0.00000 -0.00002 -0.00002 2.15652 A31 1.97302 0.00000 -0.00003 0.00007 0.00004 1.97307 A32 2.15410 -0.00001 0.00004 -0.00005 -0.00001 2.15409 A33 2.15735 0.00000 -0.00003 -0.00001 -0.00004 2.15731 A34 1.97158 0.00001 0.00000 0.00007 0.00007 1.97165 D1 3.12479 -0.00005 0.00005 -0.00053 -0.00048 3.12431 D2 0.88542 -0.00006 -0.00048 -0.00014 -0.00061 0.88481 D3 -1.05745 -0.00006 0.00020 -0.00023 -0.00003 -1.05748 D4 -0.01112 -0.00001 0.00107 -0.00106 0.00001 -0.01112 D5 -2.25049 -0.00002 0.00054 -0.00067 -0.00013 -2.25062 D6 2.08982 -0.00002 0.00122 -0.00076 0.00046 2.09028 D7 0.03507 -0.00001 0.00051 0.00024 0.00075 0.03581 D8 -3.13312 0.00004 0.00097 -0.00067 0.00030 -3.13282 D9 -3.11263 -0.00005 -0.00058 0.00081 0.00023 -3.11240 D10 0.00237 -0.00001 -0.00013 -0.00010 -0.00022 0.00215 D11 -0.86702 0.00003 -0.00055 -0.00138 -0.00193 -0.86895 D12 2.28772 0.00001 -0.00080 -0.00182 -0.00263 2.28509 D13 -3.11586 0.00002 -0.00063 -0.00101 -0.00164 -3.11750 D14 0.03887 0.00001 -0.00088 -0.00145 -0.00233 0.03654 D15 1.08544 -0.00001 -0.00047 -0.00162 -0.00209 1.08335 D16 -2.04301 -0.00003 -0.00073 -0.00206 -0.00278 -2.04579 D17 0.94156 0.00001 -0.00186 -0.00089 -0.00275 0.93881 D18 2.94733 -0.00005 -0.00267 -0.00112 -0.00379 2.94354 D19 3.08790 0.00000 -0.00194 -0.00086 -0.00280 3.08511 D20 -1.18951 -0.00006 -0.00275 -0.00109 -0.00384 -1.19335 D21 -1.07838 0.00003 -0.00171 -0.00059 -0.00231 -1.08069 D22 0.92739 -0.00003 -0.00252 -0.00082 -0.00335 0.92404 D23 3.09595 0.00003 -0.00031 0.00000 -0.00032 3.09564 D24 -0.02105 -0.00001 -0.00073 0.00084 0.00011 -0.02094 D25 -0.92992 0.00006 0.00023 0.00075 0.00098 -0.92894 D26 2.23626 0.00001 -0.00019 0.00160 0.00140 2.23767 D27 1.10842 0.00007 -0.00008 0.00049 0.00041 1.10883 D28 -2.00858 0.00003 -0.00050 0.00134 0.00084 -2.00774 D29 0.88726 -0.00007 -0.00122 -0.00217 -0.00339 0.88387 D30 -2.25501 -0.00006 -0.00197 -0.00218 -0.00415 -2.25916 D31 -3.13584 0.00001 -0.00026 -0.00102 -0.00129 -3.13713 D32 0.00508 0.00002 -0.00102 -0.00103 -0.00205 0.00303 D33 -1.13445 -0.00001 -0.00057 -0.00139 -0.00196 -1.13641 D34 2.00646 0.00000 -0.00133 -0.00140 -0.00272 2.00374 D35 -1.03744 -0.00004 -0.00215 -0.00156 -0.00370 -1.04114 D36 3.12791 -0.00008 -0.00242 -0.00169 -0.00411 3.12380 D37 1.00361 -0.00005 -0.00207 -0.00137 -0.00344 1.00017 D38 -0.01151 0.00003 0.00138 0.00248 0.00386 -0.00764 D39 3.11657 0.00004 0.00164 0.00293 0.00458 3.12115 D40 3.13079 0.00002 0.00216 0.00249 0.00466 3.13545 D41 -0.02432 0.00004 0.00243 0.00294 0.00537 -0.01895 D42 -3.13899 0.00000 0.00059 0.00034 0.00093 -3.13807 D43 -0.01095 0.00002 0.00091 0.00044 0.00135 -0.00960 D44 0.00183 0.00001 -0.00027 0.00033 0.00006 0.00189 D45 3.12988 0.00003 0.00005 0.00043 0.00048 3.13036 D46 3.11870 0.00002 0.00036 0.00023 0.00058 3.11928 D47 -0.00276 -0.00003 -0.00014 -0.00061 -0.00075 -0.00352 D48 -0.00805 0.00000 0.00007 -0.00027 -0.00020 -0.00825 D49 -3.12952 -0.00004 -0.00043 -0.00111 -0.00154 -3.13106 D50 0.05632 0.00003 0.00264 0.00161 0.00424 0.06056 D51 -1.88675 -0.00004 0.00206 0.00141 0.00346 -1.88329 Item Value Threshold Converged? Maximum Force 0.000456 0.000450 NO RMS Force 0.000076 0.000300 YES Maximum Displacement 0.013535 0.001800 NO RMS Displacement 0.003312 0.001200 NO Predicted change in Energy=-1.910960D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589965 -0.103740 1.655146 2 6 0 0.369431 0.935057 0.606177 3 6 0 -0.438508 -1.498150 -0.021415 4 6 0 0.161754 -1.341579 1.360133 5 1 0 -0.748665 -2.530973 -0.277676 6 1 0 0.718964 1.942973 0.892044 7 6 0 -1.533360 -0.449352 -0.200901 8 6 0 -1.069096 0.916540 0.148374 9 16 0 1.328502 0.320122 -0.888920 10 8 0 0.615677 -1.222762 -0.968859 11 6 0 -2.755552 -0.768107 -0.627706 12 6 0 -1.811195 2.023305 0.062803 13 1 0 -3.546237 -0.042439 -0.765523 14 1 0 -3.055801 -1.774775 -0.882832 15 1 0 -2.835366 2.028024 -0.281995 16 1 0 -1.446724 3.008229 0.314380 17 1 0 0.232769 -2.207081 2.001268 18 1 0 1.067812 0.187477 2.582397 19 8 0 0.931538 1.146154 -2.020122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492672 0.000000 3 C 2.411015 2.639532 0.000000 4 C 1.342626 2.407208 1.514432 0.000000 5 H 3.379229 3.747626 1.108418 2.219446 0.000000 6 H 2.188149 1.104440 3.743724 3.364204 4.851635 7 C 2.841279 2.487685 1.526726 2.471095 2.225934 8 C 2.462481 1.509731 2.501438 2.842966 3.488486 9 S 2.682791 1.879702 2.679739 3.029982 3.580082 10 O 2.852766 2.682827 1.443882 2.375788 2.012605 11 C 4.104300 3.766796 2.503846 3.576458 2.694033 12 C 3.581262 2.496931 3.780476 4.110722 4.688959 13 H 4.792865 4.262571 3.511519 4.467145 3.775871 14 H 4.746082 4.614385 2.769257 3.946038 2.502184 15 H 4.475469 3.500593 4.271619 4.799328 5.013860 16 H 3.953492 2.771570 4.629979 4.754117 5.614318 17 H 2.161350 3.440637 2.245984 1.079439 2.502340 18 H 1.083024 2.225322 3.448213 2.157054 4.343913 19 O 3.896986 2.694063 3.586669 4.267026 4.402325 6 7 8 9 10 6 H 0.000000 7 C 3.462760 0.000000 8 C 2.191750 1.484316 0.000000 9 S 2.485360 3.042321 2.679585 0.000000 10 O 3.673623 2.409623 2.943346 1.701470 0.000000 11 C 4.661744 1.333237 2.506884 4.234616 3.418813 12 C 2.663793 2.502152 1.335276 3.696526 4.182222 13 H 4.988118 2.129800 2.809105 4.889761 4.330824 14 H 5.587547 2.130634 3.500508 4.859089 3.713741 15 H 3.744177 2.799855 2.130804 4.541265 4.790521 16 H 2.481666 3.496840 2.131976 4.046694 4.878676 17 H 4.323159 3.325413 3.858118 3.992565 3.152326 18 H 2.461860 3.862434 3.319997 3.483619 3.847678 19 O 3.026684 3.454117 2.959330 1.455860 2.610878 11 12 13 14 15 11 C 0.000000 12 C 3.026647 0.000000 13 H 1.082021 2.822019 0.000000 14 H 1.081027 4.107150 1.804238 0.000000 15 H 2.818552 1.080665 2.241864 3.856277 0.000000 16 H 4.106248 1.079910 3.857553 5.186479 1.801331 17 H 4.232282 5.082479 5.159621 4.395408 5.706387 18 H 5.082914 4.243501 5.705338 5.732576 5.179494 19 O 4.381535 3.553948 4.799712 5.071896 4.241267 16 17 18 19 16 H 0.000000 17 H 5.732865 0.000000 18 H 4.407203 2.601714 0.000000 19 O 3.817505 5.282427 4.703277 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 -0.344341 0.990297 1.702772 2 6 0 -0.460001 -0.397292 1.164917 3 6 0 0.466351 1.401344 -0.530345 4 6 0 0.148612 1.911619 0.859679 5 1 0 0.829752 2.174843 -1.236198 6 1 0 -0.852865 -1.129469 1.892489 7 6 0 1.378140 0.182946 -0.407705 8 6 0 0.847079 -0.825925 0.542741 9 16 0 -1.631202 -0.250096 -0.297923 10 8 0 -0.783595 0.977667 -1.115946 11 6 0 2.514437 0.077159 -1.097023 12 6 0 1.428670 -1.994556 0.823837 13 1 0 3.174751 -0.777324 -1.029090 14 1 0 2.865539 0.829356 -1.789515 15 1 0 2.353407 -2.323242 0.371439 16 1 0 1.016793 -2.716650 1.513143 17 1 0 0.306852 2.955796 1.082938 18 1 0 -0.651108 1.178850 2.724184 19 8 0 -1.568601 -1.510688 -1.023537 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3581966 1.1205221 0.9683036 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 352.8345954814 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000285 -0.000060 -0.002449 Ang= 0.28 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) = -0.323580439490E-01 A.U. after 12 cycles NFock= 11 Conv=0.88D-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 0.000024723 -0.000005399 0.000038531 2 6 0.000107559 0.000028045 -0.000143518 3 6 -0.000113255 0.000009035 0.000064796 4 6 0.000020575 -0.000069607 -0.000015446 5 1 -0.000012596 0.000009926 -0.000006713 6 1 -0.000012913 0.000019351 0.000007508 7 6 0.000077850 -0.000028176 0.000040572 8 6 -0.000055389 0.000009397 -0.000013552 9 16 0.000058485 0.000178107 0.000113963 10 8 0.000037003 -0.000202109 -0.000089186 11 6 -0.000081870 -0.000017351 -0.000045853 12 6 -0.000037217 0.000062950 0.000049641 13 1 -0.000006538 0.000003395 -0.000014842 14 1 -0.000009718 -0.000008754 -0.000001712 15 1 -0.000005578 0.000006329 -0.000014863 16 1 -0.000006210 0.000002617 -0.000001785 17 1 0.000014264 0.000005043 0.000018990 18 1 0.000011145 -0.000004483 0.000023861 19 8 -0.000010320 0.000001684 -0.000010395 ------------------------------------------------------------------- Cartesian Forces: Max 0.000202109 RMS 0.000057424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000178564 RMS 0.000033455 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 4 5 6 7 8 9 DE= -2.54D-06 DEPred=-1.91D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-02 DXNew= 1.7842D+00 5.3897D-02 Trust test= 1.33D+00 RLast= 1.80D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00391 0.01166 0.01259 0.01374 0.01774 Eigenvalues --- 0.01865 0.02042 0.02880 0.02959 0.02972 Eigenvalues --- 0.03104 0.03562 0.04785 0.05176 0.06631 Eigenvalues --- 0.07599 0.08096 0.10180 0.10903 0.11718 Eigenvalues --- 0.12867 0.15847 0.15986 0.16000 0.16001 Eigenvalues --- 0.16002 0.16015 0.17882 0.19617 0.20617 Eigenvalues --- 0.24999 0.25035 0.25502 0.28019 0.29159 Eigenvalues --- 0.30128 0.32062 0.32636 0.33002 0.33167 Eigenvalues --- 0.35403 0.35687 0.35812 0.35842 0.35924 Eigenvalues --- 0.36015 0.36149 0.50736 0.55756 0.58645 Eigenvalues --- 0.62848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.49059083D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.19074 -0.10611 -0.16009 0.09587 -0.02041 Iteration 1 RMS(Cart)= 0.00182678 RMS(Int)= 0.00000188 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000167 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000167 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82074 0.00008 -0.00001 0.00017 0.00016 2.82090 R2 2.53719 0.00005 0.00002 0.00007 0.00010 2.53729 R3 2.04662 0.00002 0.00009 0.00003 0.00011 2.04673 R4 2.08709 0.00002 -0.00006 0.00005 -0.00001 2.08708 R5 2.85298 0.00010 0.00003 0.00022 0.00024 2.85322 R6 3.55212 -0.00007 -0.00022 -0.00017 -0.00039 3.55174 R7 2.86186 0.00003 -0.00005 0.00005 0.00000 2.86186 R8 2.09461 0.00000 -0.00014 0.00002 -0.00012 2.09449 R9 2.88509 0.00003 -0.00008 0.00007 -0.00001 2.88508 R10 2.72854 0.00010 0.00031 0.00022 0.00053 2.72907 R11 2.03984 0.00001 0.00000 0.00002 0.00002 2.03986 R12 2.80495 0.00007 -0.00003 0.00015 0.00011 2.80507 R13 2.51945 0.00012 0.00003 0.00017 0.00019 2.51965 R14 2.52331 0.00008 0.00000 0.00012 0.00011 2.52342 R15 3.21531 0.00018 0.00028 0.00024 0.00052 3.21583 R16 2.75118 0.00001 -0.00015 -0.00003 -0.00018 2.75100 R17 2.04472 0.00001 0.00000 0.00002 0.00003 2.04475 R18 2.04284 0.00001 0.00001 0.00003 0.00004 2.04288 R19 2.04216 0.00001 0.00001 0.00002 0.00003 2.04219 R20 2.04073 0.00000 -0.00002 0.00000 -0.00001 2.04072 A1 2.02649 0.00001 0.00014 -0.00004 0.00010 2.02659 A2 2.07114 0.00001 -0.00001 0.00008 0.00008 2.07121 A3 2.18554 -0.00002 -0.00013 -0.00004 -0.00018 2.18536 A4 1.98937 0.00001 -0.00018 0.00008 -0.00010 1.98927 A5 1.92340 -0.00001 -0.00003 -0.00017 -0.00020 1.92320 A6 1.82958 -0.00003 -0.00005 -0.00010 -0.00014 1.82944 A7 1.97277 -0.00001 0.00011 -0.00018 -0.00007 1.97270 A8 1.92085 0.00000 0.00020 0.00004 0.00024 1.92110 A9 1.81415 0.00004 -0.00005 0.00036 0.00031 1.81446 A10 2.00221 0.00001 0.00032 -0.00003 0.00030 2.00250 A11 1.89702 0.00002 0.00020 0.00040 0.00061 1.89762 A12 1.86450 -0.00003 -0.00037 -0.00031 -0.00069 1.86381 A13 1.99573 -0.00001 -0.00020 -0.00002 -0.00023 1.99550 A14 1.80319 -0.00001 -0.00005 -0.00004 -0.00009 1.80310 A15 1.89169 0.00003 0.00004 -0.00006 -0.00001 1.89168 A16 2.00664 0.00000 -0.00004 0.00002 -0.00003 2.00661 A17 2.19906 -0.00002 -0.00014 -0.00011 -0.00025 2.19881 A18 2.07718 0.00002 0.00019 0.00008 0.00027 2.07745 A19 1.96079 0.00002 0.00014 0.00006 0.00021 1.96100 A20 2.13033 -0.00001 -0.00007 -0.00002 -0.00009 2.13023 A21 2.19206 -0.00001 -0.00008 -0.00004 -0.00012 2.19195 A22 1.96132 -0.00002 -0.00004 -0.00011 -0.00014 1.96117 A23 2.13983 0.00000 0.00004 -0.00001 0.00003 2.13986 A24 2.18197 0.00002 -0.00001 0.00013 0.00012 2.18208 A25 1.69135 0.00003 0.00012 0.00013 0.00025 1.69160 A26 1.86845 -0.00001 0.00072 -0.00056 0.00016 1.86861 A27 1.94310 -0.00002 -0.00083 0.00036 -0.00048 1.94262 A28 2.03532 -0.00006 -0.00020 -0.00023 -0.00043 2.03489 A29 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A30 2.15652 0.00000 0.00000 0.00003 0.00003 2.15655 A31 1.97307 -0.00001 -0.00001 -0.00004 -0.00005 1.97301 A32 2.15409 0.00000 -0.00001 0.00001 0.00001 2.15410 A33 2.15731 0.00001 0.00001 0.00003 0.00004 2.15735 A34 1.97165 -0.00001 0.00000 -0.00004 -0.00004 1.97161 D1 3.12431 -0.00002 -0.00015 -0.00026 -0.00042 3.12389 D2 0.88481 0.00000 -0.00013 0.00006 -0.00007 0.88474 D3 -1.05748 -0.00003 -0.00003 -0.00024 -0.00027 -1.05775 D4 -0.01112 -0.00001 -0.00008 -0.00024 -0.00032 -0.01144 D5 -2.25062 0.00001 -0.00005 0.00008 0.00003 -2.25059 D6 2.09028 -0.00002 0.00004 -0.00021 -0.00017 2.09010 D7 0.03581 -0.00001 0.00005 0.00028 0.00034 0.03615 D8 -3.13282 0.00001 0.00007 -0.00008 -0.00002 -3.13284 D9 -3.11240 -0.00002 -0.00002 0.00026 0.00023 -3.11217 D10 0.00215 0.00000 -0.00001 -0.00011 -0.00012 0.00203 D11 -0.86895 0.00000 -0.00018 -0.00118 -0.00136 -0.87031 D12 2.28509 0.00000 -0.00018 -0.00166 -0.00184 2.28325 D13 -3.11750 0.00001 -0.00001 -0.00100 -0.00100 -3.11851 D14 0.03654 0.00000 0.00000 -0.00148 -0.00148 0.03506 D15 1.08335 -0.00001 -0.00027 -0.00118 -0.00145 1.08190 D16 -2.04579 -0.00001 -0.00027 -0.00166 -0.00193 -2.04772 D17 0.93881 0.00001 -0.00049 -0.00030 -0.00079 0.93802 D18 2.94354 0.00000 -0.00114 -0.00003 -0.00117 2.94238 D19 3.08511 0.00000 -0.00062 -0.00025 -0.00087 3.08424 D20 -1.19335 -0.00001 -0.00127 0.00003 -0.00124 -1.19459 D21 -1.08069 0.00001 -0.00041 -0.00023 -0.00064 -1.08133 D22 0.92404 0.00000 -0.00107 0.00005 -0.00102 0.92302 D23 3.09564 0.00001 0.00010 -0.00013 -0.00002 3.09561 D24 -0.02094 0.00000 0.00010 0.00021 0.00031 -0.02063 D25 -0.92894 0.00001 0.00026 0.00017 0.00043 -0.92851 D26 2.23767 0.00000 0.00026 0.00051 0.00077 2.23844 D27 1.10883 0.00003 0.00022 0.00014 0.00037 1.10920 D28 -2.00774 0.00002 0.00022 0.00048 0.00070 -2.00704 D29 0.88387 -0.00002 -0.00055 -0.00129 -0.00184 0.88203 D30 -2.25916 -0.00002 -0.00091 -0.00154 -0.00245 -2.26161 D31 -3.13713 0.00000 -0.00009 -0.00100 -0.00110 -3.13822 D32 0.00303 0.00000 -0.00046 -0.00125 -0.00170 0.00132 D33 -1.13641 0.00000 -0.00024 -0.00111 -0.00135 -1.13776 D34 2.00374 0.00000 -0.00060 -0.00135 -0.00195 2.00179 D35 -1.04114 -0.00002 -0.00075 -0.00072 -0.00146 -1.04260 D36 3.12380 -0.00001 -0.00092 -0.00052 -0.00143 3.12237 D37 1.00017 -0.00001 -0.00068 -0.00044 -0.00112 0.99905 D38 -0.00764 0.00002 0.00056 0.00173 0.00228 -0.00536 D39 3.12115 0.00002 0.00055 0.00222 0.00277 3.12391 D40 3.13545 0.00002 0.00093 0.00198 0.00292 3.13837 D41 -0.01895 0.00002 0.00093 0.00247 0.00340 -0.01555 D42 -3.13807 0.00001 0.00037 0.00047 0.00084 -3.13723 D43 -0.00960 0.00000 0.00049 0.00013 0.00062 -0.00897 D44 0.00189 0.00001 -0.00004 0.00019 0.00015 0.00203 D45 3.13036 0.00000 0.00008 -0.00015 -0.00007 3.13029 D46 3.11928 -0.00001 -0.00026 0.00018 -0.00008 3.11920 D47 -0.00352 0.00000 -0.00021 0.00024 0.00002 -0.00350 D48 -0.00825 -0.00001 -0.00025 -0.00036 -0.00061 -0.00887 D49 -3.13106 0.00000 -0.00021 -0.00030 -0.00051 -3.13156 D50 0.06056 0.00000 0.00077 0.00070 0.00147 0.06203 D51 -1.88329 0.00000 0.00014 0.00117 0.00131 -1.88198 Item Value Threshold Converged? Maximum Force 0.000179 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.008066 0.001800 NO RMS Displacement 0.001827 0.001200 NO Predicted change in Energy=-4.338956D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.590717 -0.103147 1.654860 2 6 0 0.369767 0.935247 0.605460 3 6 0 -0.438960 -1.498375 -0.020310 4 6 0 0.161926 -1.341089 1.360887 5 1 0 -0.749664 -2.531102 -0.276034 6 1 0 0.719482 1.943234 0.890829 7 6 0 -1.533236 -0.449216 -0.201143 8 6 0 -1.069245 0.916674 0.148758 9 16 0 1.327958 0.319336 -0.889544 10 8 0 0.615900 -1.224290 -0.967808 11 6 0 -2.754838 -0.767596 -0.630231 12 6 0 -1.811944 2.023255 0.065105 13 1 0 -3.544968 -0.041635 -0.769791 14 1 0 -3.055009 -1.774189 -0.885827 15 1 0 -2.836385 2.027943 -0.278937 16 1 0 -1.447745 3.008053 0.317535 17 1 0 0.233294 -2.206087 2.002676 18 1 0 1.069249 0.188344 2.581743 19 8 0 0.929609 1.143563 -2.021453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492757 0.000000 3 C 2.411036 2.639725 0.000000 4 C 1.342677 2.407400 1.514433 0.000000 5 H 3.379340 3.747763 1.108357 2.219602 0.000000 6 H 2.188150 1.104434 3.743907 3.364313 4.851766 7 C 2.841775 2.487724 1.526721 2.471628 2.225723 8 C 2.462489 1.509860 2.501661 2.842979 3.488515 9 S 2.682538 1.879498 2.679858 3.030029 3.580210 10 O 2.852365 2.683161 1.444162 2.375406 2.012728 11 C 4.105591 3.766930 2.503864 3.577842 2.693721 12 C 3.580738 2.497120 3.780775 4.110234 4.689028 13 H 4.794435 4.262718 3.511566 4.468717 3.775575 14 H 4.747504 4.614550 2.769279 3.947654 2.501876 15 H 4.475058 3.500793 4.271938 4.798882 5.013911 16 H 3.952635 2.771781 4.630300 4.753383 5.614434 17 H 2.161269 3.440758 2.246164 1.079448 2.502870 18 H 1.083085 2.225497 3.448246 2.157056 4.344044 19 O 3.896718 2.693972 3.585720 4.266503 4.401091 6 7 8 9 10 6 H 0.000000 7 C 3.462796 0.000000 8 C 2.191812 1.484377 0.000000 9 S 2.485360 3.041546 2.679826 0.000000 10 O 3.674026 2.409835 2.944514 1.701744 0.000000 11 C 4.661880 1.333339 2.506953 4.232953 3.418246 12 C 2.663895 2.502335 1.335336 3.697794 4.184243 13 H 4.988276 2.129917 2.809144 4.887745 4.330209 14 H 5.587711 2.130760 3.500624 4.857290 3.712773 15 H 3.744291 2.800101 2.130875 4.542459 4.792686 16 H 2.481809 3.497005 2.132044 4.048551 4.880928 17 H 4.323129 3.326265 3.858141 3.992616 3.151839 18 H 2.461944 3.863142 3.320096 3.483378 3.847125 19 O 3.027377 3.451967 2.959174 1.455764 2.610614 11 12 13 14 15 11 C 0.000000 12 C 3.026779 0.000000 13 H 1.082035 2.822091 0.000000 14 H 1.081046 4.107318 1.804236 0.000000 15 H 2.818704 1.080679 2.241914 3.856464 0.000000 16 H 4.106370 1.079902 3.857618 5.186638 1.801310 17 H 4.234429 5.081783 5.162043 4.398059 5.705760 18 H 5.084707 4.242834 5.707598 5.734552 5.178957 19 O 4.377576 3.555797 4.795121 5.067553 4.242782 16 17 18 19 16 H 0.000000 17 H 5.731740 0.000000 18 H 4.405979 2.601431 0.000000 19 O 3.820863 5.281914 4.703334 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 -0.347592 0.988709 1.703155 2 6 0 -0.459270 -0.399110 1.164817 3 6 0 0.462861 1.402867 -0.529496 4 6 0 0.143387 1.911704 0.860658 5 1 0 0.824576 2.177327 -1.235066 6 1 0 -0.850209 -1.132529 1.892167 7 6 0 1.377129 0.186219 -0.408013 8 6 0 0.849492 -0.823831 0.543182 9 16 0 -1.630318 -0.254454 -0.298137 10 8 0 -0.786625 0.977021 -1.115195 11 6 0 2.512425 0.082354 -1.099467 12 6 0 1.435344 -1.990045 0.825748 13 1 0 3.174158 -0.771167 -1.033032 14 1 0 2.861093 0.835218 -1.792495 15 1 0 2.361260 -2.315967 0.373727 16 1 0 1.026092 -2.712811 1.515900 17 1 0 0.298582 2.956191 1.084645 18 1 0 -0.655344 1.176231 2.724525 19 8 0 -1.563097 -1.513824 -1.025266 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576301 1.1205030 0.9687199 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 352.8307546178 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000085 -0.000028 -0.001344 Ang= -0.15 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) = -0.323585921818E-01 A.U. after 11 cycles NFock= 10 Conv=0.65D-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 -0.000009653 -0.000025680 0.000038179 2 6 0.000016035 -0.000027933 -0.000084225 3 6 0.000020293 0.000051356 -0.000006485 4 6 0.000002601 0.000010463 -0.000009389 5 1 -0.000007922 -0.000017889 0.000013256 6 1 -0.000007141 0.000019806 -0.000005504 7 6 0.000000464 -0.000012679 0.000005837 8 6 -0.000043284 0.000018275 -0.000000811 9 16 0.000074546 0.000030290 0.000127333 10 8 -0.000066436 -0.000102700 -0.000001697 11 6 0.000027004 0.000011281 -0.000010928 12 6 0.000016722 -0.000020143 0.000034448 13 1 0.000003408 0.000000437 -0.000000451 14 1 0.000001384 0.000000813 0.000003361 15 1 0.000001712 -0.000001429 -0.000001072 16 1 0.000000063 -0.000002363 -0.000005218 17 1 0.000001141 -0.000002723 -0.000000736 18 1 -0.000002395 -0.000001097 -0.000010066 19 8 -0.000028542 0.000071915 -0.000085832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127333 RMS 0.000035320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115265 RMS 0.000017680 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 4 5 6 7 8 9 10 DE= -5.48D-07 DEPred=-4.34D-07 R= 1.26D+00 Trust test= 1.26D+00 RLast= 9.39D-03 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00294 0.01157 0.01277 0.01365 0.01774 Eigenvalues --- 0.01888 0.02039 0.02876 0.02955 0.02975 Eigenvalues --- 0.03103 0.03421 0.04765 0.05074 0.06599 Eigenvalues --- 0.07722 0.08360 0.09643 0.10918 0.11398 Eigenvalues --- 0.12723 0.15924 0.15967 0.16000 0.16001 Eigenvalues --- 0.16003 0.16036 0.17805 0.17991 0.20574 Eigenvalues --- 0.24938 0.25004 0.25225 0.27794 0.29093 Eigenvalues --- 0.30616 0.32140 0.32872 0.32969 0.33300 Eigenvalues --- 0.35577 0.35803 0.35819 0.35893 0.36001 Eigenvalues --- 0.36016 0.37696 0.52170 0.58072 0.60698 Eigenvalues --- 0.65416 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-7.08168546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.50080 -0.40216 -0.19987 0.13762 -0.03639 Iteration 1 RMS(Cart)= 0.00141756 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82090 0.00003 0.00004 0.00005 0.00009 2.82100 R2 2.53729 -0.00002 0.00000 -0.00003 -0.00002 2.53727 R3 2.04673 -0.00001 0.00003 -0.00003 0.00000 2.04673 R4 2.08708 0.00001 0.00000 0.00005 0.00005 2.08712 R5 2.85322 0.00000 0.00004 0.00000 0.00003 2.85326 R6 3.55174 -0.00003 -0.00032 -0.00003 -0.00035 3.55138 R7 2.86186 -0.00001 -0.00002 -0.00001 -0.00003 2.86184 R8 2.09449 0.00002 -0.00003 0.00004 0.00001 2.09450 R9 2.88508 -0.00001 -0.00008 -0.00006 -0.00014 2.88495 R10 2.72907 -0.00002 0.00010 -0.00001 0.00009 2.72916 R11 2.03986 0.00000 -0.00001 0.00002 0.00001 2.03987 R12 2.80507 -0.00001 -0.00002 -0.00006 -0.00009 2.80498 R13 2.51965 -0.00003 0.00002 -0.00004 -0.00002 2.51963 R14 2.52342 -0.00003 0.00000 -0.00006 -0.00006 2.52336 R15 3.21583 0.00009 0.00043 0.00010 0.00053 3.21636 R16 2.75100 0.00012 0.00006 0.00012 0.00018 2.75117 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04288 0.00000 0.00001 -0.00001 0.00000 2.04289 R19 2.04219 0.00000 0.00001 0.00000 0.00000 2.04219 R20 2.04072 0.00000 -0.00001 -0.00001 -0.00002 2.04070 A1 2.02659 0.00000 0.00001 -0.00008 -0.00007 2.02651 A2 2.07121 0.00000 0.00004 0.00002 0.00006 2.07127 A3 2.18536 0.00000 -0.00005 0.00006 0.00001 2.18538 A4 1.98927 0.00001 0.00001 0.00001 0.00002 1.98928 A5 1.92320 -0.00002 -0.00010 -0.00018 -0.00028 1.92292 A6 1.82944 0.00000 -0.00018 0.00013 -0.00006 1.82938 A7 1.97270 -0.00001 -0.00015 -0.00007 -0.00022 1.97248 A8 1.92110 -0.00001 0.00015 -0.00007 0.00008 1.92118 A9 1.81446 0.00002 0.00031 0.00021 0.00052 1.81498 A10 2.00250 -0.00001 0.00008 -0.00015 -0.00007 2.00243 A11 1.89762 0.00000 0.00026 0.00011 0.00037 1.89799 A12 1.86381 0.00001 -0.00027 0.00010 -0.00017 1.86364 A13 1.99550 0.00000 -0.00008 -0.00004 -0.00013 1.99538 A14 1.80310 0.00000 -0.00005 0.00012 0.00007 1.80317 A15 1.89168 0.00001 0.00003 -0.00014 -0.00011 1.89157 A16 2.00661 0.00000 0.00002 0.00001 0.00002 2.00664 A17 2.19881 0.00000 -0.00011 0.00002 -0.00009 2.19871 A18 2.07745 0.00000 0.00009 -0.00002 0.00007 2.07752 A19 1.96100 0.00001 0.00010 0.00000 0.00010 1.96110 A20 2.13023 0.00000 -0.00004 0.00002 -0.00002 2.13021 A21 2.19195 -0.00001 -0.00006 -0.00002 -0.00008 2.19187 A22 1.96117 -0.00001 -0.00005 -0.00004 -0.00009 1.96108 A23 2.13986 -0.00001 -0.00002 0.00000 -0.00002 2.13984 A24 2.18208 0.00001 0.00008 0.00004 0.00012 2.18220 A25 1.69160 -0.00002 0.00014 -0.00005 0.00009 1.69169 A26 1.86861 -0.00001 -0.00020 0.00019 -0.00001 1.86860 A27 1.94262 0.00001 0.00005 -0.00021 -0.00015 1.94247 A28 2.03489 -0.00001 -0.00028 -0.00004 -0.00033 2.03456 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 2.15655 0.00000 0.00001 -0.00001 0.00000 2.15655 A31 1.97301 0.00000 -0.00001 0.00002 0.00001 1.97302 A32 2.15410 0.00000 -0.00001 -0.00001 -0.00002 2.15408 A33 2.15735 0.00000 0.00002 0.00000 0.00002 2.15737 A34 1.97161 0.00000 -0.00001 0.00001 0.00000 1.97160 D1 3.12389 -0.00001 -0.00032 0.00003 -0.00029 3.12361 D2 0.88474 0.00001 -0.00002 0.00026 0.00024 0.88498 D3 -1.05775 -0.00001 -0.00025 0.00003 -0.00022 -1.05797 D4 -0.01144 -0.00001 -0.00036 0.00010 -0.00026 -0.01170 D5 -2.25059 0.00001 -0.00007 0.00033 0.00026 -2.25033 D6 2.09010 -0.00001 -0.00029 0.00010 -0.00019 2.08991 D7 0.03615 0.00000 0.00017 -0.00006 0.00011 0.03626 D8 -3.13284 0.00000 -0.00014 0.00015 0.00001 -3.13283 D9 -3.11217 0.00000 0.00022 -0.00013 0.00009 -3.11209 D10 0.00203 0.00000 -0.00009 0.00007 -0.00002 0.00201 D11 -0.87031 -0.00001 -0.00069 -0.00064 -0.00133 -0.87164 D12 2.28325 -0.00001 -0.00094 -0.00089 -0.00183 2.28142 D13 -3.11851 0.00000 -0.00048 -0.00046 -0.00094 -3.11945 D14 0.03506 0.00000 -0.00074 -0.00071 -0.00144 0.03362 D15 1.08190 0.00000 -0.00078 -0.00047 -0.00125 1.08064 D16 -2.04772 0.00000 -0.00103 -0.00072 -0.00175 -2.04947 D17 0.93802 0.00000 -0.00009 0.00002 -0.00007 0.93795 D18 2.94238 0.00000 -0.00004 -0.00017 -0.00021 2.94217 D19 3.08424 0.00001 -0.00011 0.00007 -0.00004 3.08420 D20 -1.19459 0.00001 -0.00006 -0.00012 -0.00018 -1.19477 D21 -1.08133 0.00001 -0.00004 0.00008 0.00004 -1.08129 D22 0.92302 0.00001 0.00002 -0.00011 -0.00009 0.92293 D23 3.09561 0.00001 0.00002 0.00016 0.00018 3.09579 D24 -0.02063 0.00000 0.00031 -0.00003 0.00028 -0.02035 D25 -0.92851 0.00000 0.00019 0.00008 0.00027 -0.92824 D26 2.23844 0.00000 0.00048 -0.00011 0.00037 2.23881 D27 1.10920 0.00001 0.00021 0.00003 0.00024 1.10944 D28 -2.00704 0.00001 0.00050 -0.00016 0.00034 -2.00671 D29 0.88203 0.00000 -0.00088 -0.00045 -0.00133 0.88070 D30 -2.26161 0.00000 -0.00094 -0.00092 -0.00186 -2.26347 D31 -3.13822 -0.00001 -0.00062 -0.00059 -0.00121 -3.13943 D32 0.00132 -0.00001 -0.00068 -0.00105 -0.00174 -0.00042 D33 -1.13776 -0.00001 -0.00071 -0.00055 -0.00127 -1.13903 D34 2.00179 -0.00001 -0.00078 -0.00102 -0.00180 1.99999 D35 -1.04260 0.00000 -0.00044 0.00001 -0.00043 -1.04302 D36 3.12237 0.00001 -0.00038 0.00007 -0.00030 3.12206 D37 0.99905 0.00000 -0.00026 0.00013 -0.00014 0.99891 D38 -0.00536 0.00001 0.00109 0.00071 0.00181 -0.00355 D39 3.12391 0.00001 0.00135 0.00097 0.00232 3.12623 D40 3.13837 0.00001 0.00116 0.00120 0.00236 3.14073 D41 -0.01555 0.00001 0.00142 0.00146 0.00288 -0.01267 D42 -3.13723 0.00000 0.00025 0.00024 0.00049 -3.13674 D43 -0.00897 0.00000 0.00010 0.00046 0.00056 -0.00842 D44 0.00203 0.00000 0.00018 -0.00029 -0.00011 0.00192 D45 3.13029 0.00000 0.00003 -0.00007 -0.00005 3.13025 D46 3.11920 0.00000 0.00006 0.00013 0.00019 3.11939 D47 -0.00350 0.00001 -0.00009 0.00040 0.00031 -0.00319 D48 -0.00887 0.00000 -0.00022 -0.00016 -0.00037 -0.00924 D49 -3.13156 0.00000 -0.00037 0.00012 -0.00026 -3.13182 D50 0.06203 -0.00001 0.00037 -0.00002 0.00034 0.06237 D51 -1.88198 0.00000 0.00051 -0.00015 0.00035 -1.88162 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.005807 0.001800 NO RMS Displacement 0.001418 0.001200 NO Predicted change in Energy=-1.484390D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591133 -0.102585 1.654604 2 6 0 0.370000 0.935293 0.604659 3 6 0 -0.439290 -1.498476 -0.019548 4 6 0 0.161967 -1.340565 1.361400 5 1 0 -0.750446 -2.531269 -0.274484 6 1 0 0.719756 1.943461 0.889433 7 6 0 -1.533141 -0.449146 -0.201353 8 6 0 -1.069358 0.916653 0.148990 9 16 0 1.327786 0.318516 -0.890012 10 8 0 0.615675 -1.225442 -0.967304 11 6 0 -2.754210 -0.767209 -0.632160 12 6 0 -1.812505 2.023025 0.067088 13 1 0 -3.543939 -0.041033 -0.772864 14 1 0 -3.054308 -1.773742 -0.888090 15 1 0 -2.837257 2.027664 -0.276036 16 1 0 -1.448422 3.007718 0.320049 17 1 0 0.233399 -2.205205 2.003675 18 1 0 1.070030 0.189282 2.581179 19 8 0 0.929035 1.141983 -2.022452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492807 0.000000 3 C 2.411031 2.639663 0.000000 4 C 1.342664 2.407377 1.514419 0.000000 5 H 3.379308 3.747712 1.108364 2.219547 0.000000 6 H 2.188226 1.104458 3.743871 3.364329 4.851742 7 C 2.842045 2.487624 1.526649 2.471886 2.225578 8 C 2.462305 1.509878 2.501647 2.842733 3.488437 9 S 2.682359 1.879311 2.679875 3.029941 3.580391 10 O 2.852334 2.683319 1.444209 2.375282 2.012826 11 C 4.106377 3.766819 2.503777 3.578702 2.693494 12 C 3.579931 2.497094 3.780767 4.109444 4.688948 13 H 4.795332 4.262594 3.511477 4.469632 3.775349 14 H 4.748399 4.614440 2.769197 3.948705 2.501627 15 H 4.474280 3.500771 4.271966 4.798073 5.013846 16 H 3.951557 2.771752 4.630276 4.752403 5.614358 17 H 2.161212 3.440731 2.246199 1.079454 2.502854 18 H 1.083084 2.225580 3.448240 2.157052 4.344001 19 O 3.896648 2.693873 3.585521 4.266367 4.401002 6 7 8 9 10 6 H 0.000000 7 C 3.462648 0.000000 8 C 2.191693 1.484332 0.000000 9 S 2.485271 3.041129 2.680222 0.000000 10 O 3.674269 2.409716 2.945169 1.702024 0.000000 11 C 4.661697 1.333330 2.506854 4.231782 3.417371 12 C 2.663631 2.502346 1.335304 3.699030 4.185519 13 H 4.988040 2.129903 2.809009 4.886380 4.329321 14 H 5.587552 2.130753 3.500540 4.855955 3.711561 15 H 3.744028 2.800157 2.130836 4.543758 4.794089 16 H 2.481499 3.496991 2.132019 4.050109 4.882358 17 H 4.323136 3.326644 3.857853 3.992528 3.151632 18 H 2.462081 3.863493 3.319879 3.483146 3.847027 19 O 3.027415 3.451145 2.959646 1.455857 2.610791 11 12 13 14 15 11 C 0.000000 12 C 3.026742 0.000000 13 H 1.082036 2.822006 0.000000 14 H 1.081048 4.107296 1.804243 0.000000 15 H 2.818694 1.080681 2.241818 3.856476 0.000000 16 H 4.106320 1.079891 3.857529 5.186600 1.801301 17 H 4.235713 5.080751 5.163438 4.399713 5.704664 18 H 5.085788 4.241731 5.708885 5.735804 5.177858 19 O 4.375411 3.557873 4.792546 5.065101 4.244921 16 17 18 19 16 H 0.000000 17 H 5.730418 0.000000 18 H 4.404418 2.601352 0.000000 19 O 3.823687 5.281787 4.703290 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 -0.349118 0.987209 1.703693 2 6 0 -0.458662 -0.400502 1.164499 3 6 0 0.460830 1.403792 -0.528686 4 6 0 0.140594 1.911358 0.861743 5 1 0 0.821648 2.179200 -1.233685 6 1 0 -0.848333 -1.135021 1.891457 7 6 0 1.376454 0.188132 -0.408438 8 6 0 0.851094 -0.822656 0.543164 9 16 0 -1.629941 -0.256702 -0.298113 10 8 0 -0.788240 0.976888 -1.114618 11 6 0 2.510749 0.085300 -1.101670 12 6 0 1.439732 -1.987174 0.826786 13 1 0 3.173222 -0.767741 -1.036468 14 1 0 2.857805 0.838632 -1.795002 15 1 0 2.366489 -2.311214 0.375134 16 1 0 1.032128 -2.710393 1.517422 17 1 0 0.294205 2.955943 1.086391 18 1 0 -0.657237 1.173724 2.725136 19 8 0 -1.560623 -1.515470 -1.026272 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3573698 1.1203541 0.9689974 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 352.8295797540 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000136 -0.000112 -0.000761 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) = -0.323588116503E-01 A.U. after 11 cycles NFock= 10 Conv=0.48D-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 -0.000004396 -0.000008166 0.000035728 2 6 0.000006602 -0.000016901 -0.000025321 3 6 0.000071280 0.000010428 -0.000032873 4 6 -0.000006834 0.000008840 0.000009456 5 1 -0.000000062 -0.000021352 0.000011536 6 1 0.000008019 0.000011534 -0.000007086 7 6 -0.000016462 -0.000002100 -0.000007177 8 6 -0.000002048 0.000004644 0.000004902 9 16 0.000022417 0.000000629 0.000036929 10 8 -0.000061441 -0.000017397 0.000018611 11 6 -0.000000426 0.000001558 -0.000004766 12 6 -0.000002769 0.000005021 0.000009596 13 1 0.000000603 0.000001032 -0.000001052 14 1 0.000001307 0.000000173 -0.000000918 15 1 -0.000001860 -0.000000035 0.000004740 16 1 0.000000748 0.000002344 -0.000003876 17 1 -0.000003149 -0.000007334 -0.000006076 18 1 -0.000004327 0.000002706 -0.000013719 19 8 -0.000007201 0.000024375 -0.000028635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071280 RMS 0.000017920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043690 RMS 0.000008514 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 4 5 6 7 8 9 10 11 DE= -2.19D-07 DEPred=-1.48D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 7.31D-03 DXMaxT set to 1.06D+00 ITU= 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.01066 0.01198 0.01370 0.01767 Eigenvalues --- 0.01805 0.02043 0.02921 0.02951 0.02989 Eigenvalues --- 0.03102 0.03300 0.04732 0.05234 0.06602 Eigenvalues --- 0.07836 0.08140 0.10371 0.10886 0.11747 Eigenvalues --- 0.13008 0.15934 0.15998 0.16000 0.16003 Eigenvalues --- 0.16025 0.16161 0.17509 0.17938 0.20522 Eigenvalues --- 0.24678 0.25006 0.25201 0.28233 0.29049 Eigenvalues --- 0.30587 0.32175 0.32916 0.33189 0.34465 Eigenvalues --- 0.35570 0.35813 0.35841 0.35909 0.36013 Eigenvalues --- 0.36086 0.38475 0.51428 0.54611 0.58694 Eigenvalues --- 0.67039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.91840180D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60195 -0.65664 -0.03895 0.11043 -0.01679 Iteration 1 RMS(Cart)= 0.00089362 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000033 RMS(Int)= 0.00000018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82100 0.00002 0.00008 -0.00002 0.00006 2.82106 R2 2.53727 0.00000 -0.00001 0.00000 -0.00001 2.53726 R3 2.04673 -0.00001 -0.00002 -0.00003 -0.00005 2.04669 R4 2.08712 0.00001 0.00005 0.00001 0.00006 2.08718 R5 2.85326 0.00000 0.00004 0.00001 0.00005 2.85330 R6 3.55138 -0.00001 -0.00008 -0.00012 -0.00019 3.55119 R7 2.86184 0.00000 0.00002 0.00001 0.00003 2.86186 R8 2.09450 0.00002 0.00005 0.00002 0.00007 2.09457 R9 2.88495 0.00002 -0.00002 0.00006 0.00004 2.88499 R10 2.72916 -0.00004 -0.00001 -0.00013 -0.00014 2.72902 R11 2.03987 0.00000 0.00001 0.00000 0.00001 2.03988 R12 2.80498 0.00001 -0.00001 0.00005 0.00004 2.80502 R13 2.51963 0.00000 0.00000 0.00001 0.00001 2.51964 R14 2.52336 0.00001 -0.00001 0.00002 0.00001 2.52337 R15 3.21636 0.00002 0.00018 0.00005 0.00023 3.21659 R16 2.75117 0.00004 0.00017 -0.00007 0.00010 2.75127 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02651 0.00000 -0.00008 -0.00002 -0.00010 2.02642 A2 2.07127 -0.00001 0.00003 -0.00004 0.00000 2.07127 A3 2.18538 0.00001 0.00004 0.00006 0.00010 2.18548 A4 1.98928 0.00000 0.00005 -0.00001 0.00004 1.98933 A5 1.92292 0.00000 -0.00015 -0.00008 -0.00023 1.92269 A6 1.82938 0.00001 0.00002 0.00004 0.00005 1.82943 A7 1.97248 0.00000 -0.00013 0.00006 -0.00006 1.97242 A8 1.92118 -0.00001 -0.00003 -0.00007 -0.00010 1.92108 A9 1.81498 0.00000 0.00028 0.00006 0.00034 1.81532 A10 2.00243 -0.00001 -0.00013 -0.00006 -0.00019 2.00224 A11 1.89799 0.00000 0.00014 0.00000 0.00013 1.89813 A12 1.86364 0.00001 0.00003 0.00009 0.00012 1.86376 A13 1.99538 0.00001 -0.00002 0.00005 0.00003 1.99541 A14 1.80317 0.00000 0.00006 0.00001 0.00008 1.80325 A15 1.89157 0.00000 -0.00008 -0.00008 -0.00017 1.89140 A16 2.00664 0.00000 0.00002 0.00003 0.00005 2.00668 A17 2.19871 0.00001 0.00000 0.00003 0.00003 2.19874 A18 2.07752 -0.00001 -0.00001 -0.00006 -0.00008 2.07744 A19 1.96110 0.00000 0.00001 -0.00002 -0.00001 1.96109 A20 2.13021 0.00000 0.00001 0.00002 0.00003 2.13024 A21 2.19187 0.00000 -0.00002 0.00000 -0.00002 2.19185 A22 1.96108 0.00000 -0.00005 0.00000 -0.00005 1.96103 A23 2.13984 0.00000 -0.00002 0.00000 -0.00002 2.13982 A24 2.18220 0.00001 0.00007 0.00001 0.00007 2.18228 A25 1.69169 -0.00001 0.00000 0.00004 0.00004 1.69173 A26 1.86860 0.00000 -0.00009 0.00007 -0.00002 1.86858 A27 1.94247 0.00001 0.00004 -0.00005 -0.00001 1.94246 A28 2.03456 0.00001 -0.00009 -0.00003 -0.00013 2.03444 A29 2.15355 0.00000 -0.00001 0.00000 -0.00001 2.15354 A30 2.15655 0.00000 0.00000 -0.00001 -0.00001 2.15654 A31 1.97302 0.00000 0.00001 0.00000 0.00001 1.97303 A32 2.15408 0.00000 -0.00001 0.00000 0.00000 2.15408 A33 2.15737 0.00000 0.00001 0.00001 0.00002 2.15739 A34 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 D1 3.12361 0.00001 -0.00006 0.00009 0.00003 3.12364 D2 0.88498 0.00001 0.00020 0.00008 0.00028 0.88526 D3 -1.05797 0.00000 -0.00006 0.00003 -0.00003 -1.05800 D4 -0.01170 0.00000 -0.00009 0.00008 -0.00001 -0.01171 D5 -2.25033 0.00001 0.00018 0.00006 0.00024 -2.25009 D6 2.08991 0.00000 -0.00009 0.00001 -0.00007 2.08984 D7 0.03626 0.00000 0.00000 0.00004 0.00005 0.03631 D8 -3.13283 0.00000 0.00000 -0.00004 -0.00004 -3.13287 D9 -3.11209 0.00001 0.00003 0.00006 0.00009 -3.11200 D10 0.00201 0.00000 0.00002 -0.00002 0.00000 0.00201 D11 -0.87164 -0.00001 -0.00065 -0.00027 -0.00092 -0.87256 D12 2.28142 -0.00001 -0.00090 -0.00036 -0.00127 2.28016 D13 -3.11945 -0.00001 -0.00048 -0.00025 -0.00073 -3.12018 D14 0.03362 -0.00001 -0.00074 -0.00034 -0.00108 0.03254 D15 1.08064 0.00000 -0.00055 -0.00023 -0.00079 1.07986 D16 -2.04947 0.00000 -0.00081 -0.00033 -0.00114 -2.05061 D17 0.93795 0.00000 0.00007 0.00000 0.00008 0.93802 D18 2.94217 0.00000 0.00010 -0.00002 0.00007 2.94224 D19 3.08420 0.00000 0.00012 -0.00002 0.00010 3.08430 D20 -1.19477 0.00000 0.00015 -0.00005 0.00010 -1.19467 D21 -1.08129 0.00000 0.00012 0.00005 0.00017 -1.08112 D22 0.92293 0.00000 0.00014 0.00003 0.00017 0.92309 D23 3.09579 0.00000 0.00009 -0.00003 0.00006 3.09585 D24 -0.02035 0.00000 0.00010 0.00005 0.00014 -0.02021 D25 -0.92824 -0.00001 0.00008 -0.00002 0.00006 -0.92817 D26 2.23881 0.00000 0.00009 0.00006 0.00014 2.23895 D27 1.10944 -0.00001 0.00006 -0.00007 -0.00001 1.10943 D28 -2.00671 0.00000 0.00007 0.00000 0.00007 -2.00663 D29 0.88070 0.00000 -0.00052 -0.00020 -0.00072 0.87998 D30 -2.26347 0.00000 -0.00080 -0.00027 -0.00106 -2.26454 D31 -3.13943 -0.00001 -0.00059 -0.00024 -0.00084 -3.14027 D32 -0.00042 -0.00001 -0.00087 -0.00031 -0.00118 -0.00160 D33 -1.13903 0.00000 -0.00058 -0.00025 -0.00083 -1.13986 D34 1.99999 -0.00001 -0.00085 -0.00033 -0.00118 1.99881 D35 -1.04302 0.00001 -0.00002 0.00009 0.00008 -1.04295 D36 3.12206 0.00001 0.00009 0.00011 0.00020 3.12226 D37 0.99891 0.00001 0.00012 0.00009 0.00021 0.99912 D38 -0.00355 0.00000 0.00077 0.00030 0.00108 -0.00248 D39 3.12623 0.00000 0.00104 0.00040 0.00143 3.12767 D40 3.14073 0.00000 0.00106 0.00037 0.00144 -3.14102 D41 -0.01267 0.00000 0.00132 0.00047 0.00179 -0.01088 D42 -3.13674 0.00000 0.00021 0.00012 0.00033 -3.13641 D43 -0.00842 0.00000 0.00024 0.00001 0.00024 -0.00817 D44 0.00192 0.00000 -0.00010 0.00004 -0.00007 0.00185 D45 3.13025 0.00000 -0.00008 -0.00007 -0.00015 3.13009 D46 3.11939 0.00000 0.00010 0.00031 0.00041 3.11980 D47 -0.00319 0.00000 0.00030 0.00003 0.00032 -0.00286 D48 -0.00924 0.00000 -0.00018 0.00020 0.00002 -0.00922 D49 -3.13182 0.00000 0.00001 -0.00008 -0.00007 -3.13189 D50 0.06237 -0.00001 -0.00003 -0.00004 -0.00007 0.06230 D51 -1.88162 0.00000 0.00006 -0.00012 -0.00006 -1.88169 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.003951 0.001800 NO RMS Displacement 0.000894 0.001200 YES Predicted change in Energy=-4.699406D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591314 -0.102193 1.654500 2 6 0 0.370179 0.935297 0.604128 3 6 0 -0.439419 -1.498561 -0.019127 4 6 0 0.161940 -1.340203 1.361741 5 1 0 -0.750737 -2.531495 -0.273445 6 1 0 0.720099 1.943581 0.888403 7 6 0 -1.533121 -0.449141 -0.201503 8 6 0 -1.069413 0.916635 0.149114 9 16 0 1.327707 0.317940 -0.890340 10 8 0 0.615374 -1.226075 -0.967122 11 6 0 -2.753879 -0.767030 -0.633333 12 6 0 -1.812840 2.022908 0.068345 13 1 0 -3.543374 -0.040731 -0.774724 14 1 0 -3.053888 -1.773515 -0.889556 15 1 0 -2.837873 2.027512 -0.273945 16 1 0 -1.448780 3.007546 0.321551 17 1 0 0.233318 -2.204672 2.004261 18 1 0 1.070366 0.189993 2.580867 19 8 0 0.928933 1.141128 -2.023040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.411075 2.639614 0.000000 4 C 1.342661 2.407331 1.514433 0.000000 5 H 3.379287 3.747697 1.108399 2.219456 0.000000 6 H 2.188306 1.104488 3.743854 3.364347 4.851758 7 C 2.842243 2.487621 1.526672 2.472034 2.225645 8 C 2.462156 1.509904 2.501673 2.842536 3.488511 9 S 2.682349 1.879208 2.679817 3.029904 3.580470 10 O 2.852471 2.683370 1.444137 2.375338 2.012851 11 C 4.106884 3.766823 2.503819 3.579224 2.693591 12 C 3.579371 2.497105 3.780831 4.108911 4.689080 13 H 4.795889 4.262600 3.511514 4.470175 3.775448 14 H 4.749004 4.614433 2.769241 3.949386 2.501726 15 H 4.473686 3.500791 4.272084 4.797484 5.014048 16 H 3.950850 2.771764 4.630321 4.751772 5.614469 17 H 2.161229 3.440713 2.246167 1.079460 2.502623 18 H 1.083060 2.225587 3.448280 2.157082 4.343962 19 O 3.896683 2.693805 3.585529 4.266383 4.401197 6 7 8 9 10 6 H 0.000000 7 C 3.462660 0.000000 8 C 2.191693 1.484352 0.000000 9 S 2.485121 3.040928 2.680500 0.000000 10 O 3.674324 2.409529 2.945453 1.702144 0.000000 11 C 4.661718 1.333334 2.506866 4.231141 3.416724 12 C 2.663563 2.502417 1.335308 3.699869 4.186204 13 H 4.988055 2.129906 2.809005 4.885636 4.328654 14 H 5.587569 2.130755 3.500555 4.855158 3.710686 15 H 3.743963 2.800256 2.130840 4.544737 4.794918 16 H 2.481407 3.497054 2.132033 4.051116 4.883130 17 H 4.323205 3.326799 3.857620 3.992490 3.151625 18 H 2.462152 3.863705 3.319651 3.483084 3.847140 19 O 3.027217 3.450894 2.960074 1.455908 2.610926 11 12 13 14 15 11 C 0.000000 12 C 3.026824 0.000000 13 H 1.082038 2.822077 0.000000 14 H 1.081050 4.107384 1.804252 0.000000 15 H 2.818808 1.080683 2.241905 3.856611 0.000000 16 H 4.106399 1.079891 3.857607 5.186685 1.801294 17 H 4.236397 5.080056 5.164185 4.400659 5.703842 18 H 5.086434 4.240899 5.709625 5.736608 5.176944 19 O 4.374409 3.559318 4.791306 5.063872 4.246627 16 17 18 19 16 H 0.000000 17 H 5.729588 0.000000 18 H 4.403318 2.601450 0.000000 19 O 3.825460 5.281801 4.703257 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 -0.349723 0.986212 1.704169 2 6 0 -0.458348 -0.401331 1.164266 3 6 0 0.459748 1.404330 -0.528143 4 6 0 0.139318 1.911031 0.862571 5 1 0 0.820053 2.180464 -1.232660 6 1 0 -0.847510 -1.136532 1.890852 7 6 0 1.376105 0.189108 -0.408765 8 6 0 0.851941 -0.822117 0.543065 9 16 0 -1.629783 -0.257707 -0.298108 10 8 0 -0.788963 0.976878 -1.114266 11 6 0 2.509764 0.086776 -1.103117 12 6 0 1.442099 -1.985720 0.827302 13 1 0 3.172556 -0.766083 -1.038743 14 1 0 2.855880 0.840339 -1.796670 15 1 0 2.369441 -2.308649 0.376048 16 1 0 1.035339 -2.709219 1.518141 17 1 0 0.292240 2.955640 1.087607 18 1 0 -0.657942 1.171997 2.725689 19 8 0 -1.559657 -1.516175 -1.026812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572149 1.1202020 0.9691458 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 352.8267696354 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000110 -0.000089 -0.000371 Ang= -0.05 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) = -0.323588790242E-01 A.U. after 10 cycles NFock= 9 Conv=0.57D-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 -0.000002432 -0.000008919 0.000010045 2 6 -0.000004627 -0.000001483 -0.000002630 3 6 0.000033240 -0.000002318 -0.000017742 4 6 0.000000111 0.000008762 0.000008029 5 1 -0.000001099 -0.000004739 0.000005367 6 1 0.000005394 0.000000829 -0.000004019 7 6 -0.000015995 0.000005541 -0.000003630 8 6 0.000001565 -0.000000037 0.000001749 9 16 -0.000002164 0.000000015 -0.000007590 10 8 -0.000020870 0.000013661 0.000008901 11 6 0.000008290 0.000003832 -0.000001082 12 6 -0.000000397 -0.000008571 0.000005596 13 1 0.000000552 0.000000165 0.000000895 14 1 0.000001082 0.000000002 0.000001204 15 1 0.000000847 -0.000000352 0.000001201 16 1 0.000001717 0.000000188 -0.000003826 17 1 -0.000004130 -0.000002750 -0.000003030 18 1 -0.000003756 0.000002079 -0.000003913 19 8 0.000002673 -0.000005905 0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033240 RMS 0.000007601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018267 RMS 0.000003755 Search for a local minimum. Step number 12 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 4 5 6 7 8 9 10 11 12 DE= -6.74D-08 DEPred=-4.70D-08 R= 1.43D+00 Trust test= 1.43D+00 RLast= 4.66D-03 DXMaxT set to 1.06D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00220 0.00969 0.01185 0.01388 0.01751 Eigenvalues --- 0.01799 0.02040 0.02888 0.02937 0.03001 Eigenvalues --- 0.03102 0.03327 0.04729 0.05233 0.06605 Eigenvalues --- 0.07474 0.07841 0.10176 0.10966 0.11682 Eigenvalues --- 0.12962 0.15675 0.15990 0.15999 0.16002 Eigenvalues --- 0.16003 0.16034 0.17750 0.18109 0.20575 Eigenvalues --- 0.24623 0.25013 0.25167 0.28131 0.29072 Eigenvalues --- 0.30375 0.32195 0.32473 0.33088 0.33214 Eigenvalues --- 0.35534 0.35801 0.35819 0.35895 0.35991 Eigenvalues --- 0.36014 0.38283 0.51684 0.56268 0.58695 Eigenvalues --- 0.68922 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-3.59964010D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.39029 -0.46288 -0.00025 0.08706 -0.01421 Iteration 1 RMS(Cart)= 0.00020704 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00001 0.00000 0.00003 0.00003 2.82109 R2 2.53726 -0.00001 -0.00001 0.00000 -0.00001 2.53725 R3 2.04669 0.00000 -0.00002 0.00000 -0.00002 2.04667 R4 2.08718 0.00000 0.00001 0.00000 0.00001 2.08719 R5 2.85330 0.00000 -0.00001 0.00001 0.00000 2.85331 R6 3.55119 0.00000 -0.00003 0.00001 -0.00002 3.55117 R7 2.86186 0.00000 0.00000 0.00002 0.00002 2.86188 R8 2.09457 0.00000 0.00003 0.00000 0.00002 2.09459 R9 2.88499 0.00001 0.00002 0.00002 0.00003 2.88503 R10 2.72902 -0.00002 -0.00008 0.00000 -0.00008 2.72894 R11 2.03988 0.00000 0.00000 0.00000 0.00000 2.03989 R12 2.80502 -0.00001 0.00001 -0.00001 -0.00001 2.80501 R13 2.51964 -0.00001 -0.00001 -0.00001 -0.00002 2.51962 R14 2.52337 -0.00001 0.00000 -0.00001 -0.00002 2.52335 R15 3.21659 -0.00001 0.00001 -0.00001 0.00000 3.21659 R16 2.75127 -0.00001 0.00003 -0.00003 -0.00001 2.75126 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02642 0.00000 -0.00003 -0.00001 -0.00004 2.02638 A2 2.07127 0.00000 -0.00001 0.00000 -0.00001 2.07126 A3 2.18548 0.00000 0.00004 0.00000 0.00005 2.18553 A4 1.98933 0.00000 0.00002 0.00000 0.00002 1.98935 A5 1.92269 0.00000 -0.00006 -0.00004 -0.00009 1.92260 A6 1.82943 0.00001 0.00004 0.00002 0.00006 1.82949 A7 1.97242 0.00000 0.00000 0.00002 0.00002 1.97243 A8 1.92108 0.00000 -0.00006 -0.00003 -0.00008 1.92100 A9 1.81532 0.00000 0.00006 0.00002 0.00008 1.81540 A10 2.00224 0.00000 -0.00007 -0.00001 -0.00009 2.00216 A11 1.89813 0.00000 0.00000 -0.00001 -0.00001 1.89811 A12 1.86376 0.00001 0.00008 0.00003 0.00011 1.86387 A13 1.99541 0.00000 0.00003 -0.00002 0.00001 1.99541 A14 1.80325 0.00000 0.00003 0.00003 0.00006 1.80331 A15 1.89140 0.00000 -0.00006 -0.00001 -0.00007 1.89132 A16 2.00668 0.00000 0.00002 0.00000 0.00001 2.00670 A17 2.19874 0.00001 0.00003 0.00002 0.00004 2.19879 A18 2.07744 -0.00001 -0.00005 -0.00001 -0.00006 2.07738 A19 1.96109 0.00000 -0.00002 -0.00001 -0.00003 1.96107 A20 2.13024 0.00000 0.00002 0.00001 0.00002 2.13026 A21 2.19185 0.00000 0.00000 0.00000 0.00000 2.19186 A22 1.96103 0.00000 0.00000 0.00001 0.00000 1.96103 A23 2.13982 0.00000 -0.00001 0.00001 0.00000 2.13982 A24 2.18228 0.00000 0.00001 -0.00002 -0.00001 2.18227 A25 1.69173 -0.00001 0.00000 -0.00001 -0.00001 1.69172 A26 1.86858 0.00000 -0.00001 0.00003 0.00002 1.86860 A27 1.94246 0.00000 0.00002 -0.00005 -0.00002 1.94244 A28 2.03444 0.00001 0.00000 0.00001 0.00001 2.03445 A29 2.15354 0.00000 0.00000 0.00000 0.00000 2.15354 A30 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A31 1.97303 0.00000 0.00001 0.00000 0.00001 1.97304 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15739 0.00000 0.00000 -0.00001 0.00000 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 3.12364 0.00000 0.00006 0.00002 0.00008 3.12371 D2 0.88526 0.00000 0.00009 0.00003 0.00012 0.88537 D3 -1.05800 0.00000 0.00002 0.00001 0.00003 -1.05797 D4 -0.01171 0.00000 0.00004 0.00011 0.00015 -0.01156 D5 -2.25009 0.00000 0.00007 0.00011 0.00018 -2.24990 D6 2.08984 0.00000 0.00000 0.00009 0.00010 2.08994 D7 0.03631 0.00000 0.00000 0.00001 0.00000 0.03631 D8 -3.13287 0.00000 -0.00001 0.00009 0.00008 -3.13279 D9 -3.11200 0.00000 0.00001 -0.00008 -0.00007 -3.11207 D10 0.00201 0.00000 0.00001 0.00000 0.00001 0.00202 D11 -0.87256 0.00000 -0.00019 -0.00006 -0.00025 -0.87282 D12 2.28016 0.00000 -0.00027 -0.00006 -0.00033 2.27983 D13 -3.12018 0.00000 -0.00017 -0.00005 -0.00022 -3.12040 D14 0.03254 0.00000 -0.00024 -0.00005 -0.00029 0.03224 D15 1.07986 0.00000 -0.00014 -0.00004 -0.00018 1.07967 D16 -2.05061 0.00000 -0.00022 -0.00004 -0.00026 -2.05087 D17 0.93802 0.00000 0.00005 -0.00001 0.00005 0.93807 D18 2.94224 0.00000 0.00007 -0.00005 0.00002 2.94226 D19 3.08430 0.00000 0.00007 0.00000 0.00006 3.08436 D20 -1.19467 0.00000 0.00009 -0.00005 0.00004 -1.19463 D21 -1.08112 0.00000 0.00008 0.00002 0.00009 -1.08103 D22 0.92309 0.00000 0.00010 -0.00003 0.00007 0.92316 D23 3.09585 0.00000 0.00001 0.00003 0.00004 3.09589 D24 -0.02021 0.00000 0.00001 -0.00005 -0.00003 -0.02024 D25 -0.92817 0.00000 -0.00001 -0.00002 -0.00003 -0.92820 D26 2.23895 0.00000 -0.00001 -0.00010 -0.00011 2.23884 D27 1.10943 -0.00001 -0.00004 -0.00002 -0.00006 1.10937 D28 -2.00663 0.00000 -0.00003 -0.00010 -0.00014 -2.00677 D29 0.87998 0.00000 -0.00010 -0.00001 -0.00011 0.87987 D30 -2.26454 0.00000 -0.00016 -0.00006 -0.00022 -2.26475 D31 -3.14027 0.00000 -0.00018 -0.00006 -0.00024 -3.14050 D32 -0.00160 0.00000 -0.00024 -0.00010 -0.00034 -0.00194 D33 -1.13986 0.00000 -0.00016 -0.00004 -0.00020 -1.14006 D34 1.99881 0.00000 -0.00023 -0.00008 -0.00031 1.99850 D35 -1.04295 0.00000 0.00011 0.00001 0.00013 -1.04282 D36 3.12226 0.00000 0.00015 0.00000 0.00014 3.12241 D37 0.99912 0.00000 0.00012 0.00001 0.00013 0.99925 D38 -0.00248 0.00000 0.00018 0.00006 0.00024 -0.00224 D39 3.12767 0.00000 0.00025 0.00006 0.00031 3.12798 D40 -3.14102 0.00000 0.00024 0.00010 0.00035 -3.14068 D41 -0.01088 0.00000 0.00032 0.00010 0.00042 -0.01045 D42 -3.13641 0.00000 0.00004 0.00002 0.00006 -3.13635 D43 -0.00817 0.00000 0.00003 0.00007 0.00010 -0.00807 D44 0.00185 0.00000 -0.00003 -0.00003 -0.00006 0.00179 D45 3.13009 0.00000 -0.00004 0.00002 -0.00002 3.13007 D46 3.11980 0.00000 0.00016 -0.00007 0.00009 3.11990 D47 -0.00286 0.00000 0.00009 0.00013 0.00022 -0.00264 D48 -0.00922 0.00000 0.00008 -0.00007 0.00001 -0.00921 D49 -3.13189 0.00000 0.00001 0.00013 0.00014 -3.13175 D50 0.06230 0.00000 -0.00010 -0.00001 -0.00011 0.06219 D51 -1.88169 0.00000 -0.00010 -0.00002 -0.00012 -1.88180 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001028 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.999484D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,10) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0795 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(9,10) 1.7021 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4559 -DE/DX = 0.0 ! ! R17 R(11,13) 1.082 -DE/DX = 0.0 ! ! R18 R(11,14) 1.081 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1052 -DE/DX = 0.0 ! ! A2 A(2,1,18) 118.6751 -DE/DX = 0.0 ! ! A3 A(4,1,18) 125.2186 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.98 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.1621 -DE/DX = 0.0 ! ! A6 A(1,2,9) 104.8187 -DE/DX = 0.0 ! ! A7 A(6,2,8) 113.0111 -DE/DX = 0.0 ! ! A8 A(6,2,9) 110.0696 -DE/DX = 0.0 ! ! A9 A(8,2,9) 104.0102 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.7202 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.7547 -DE/DX = 0.0 ! ! A12 A(4,3,10) 106.7855 -DE/DX = 0.0 ! ! A13 A(5,3,7) 114.3283 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.3187 -DE/DX = 0.0 ! ! A15 A(7,3,10) 108.369 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9745 -DE/DX = 0.0 ! ! A17 A(1,4,17) 125.9787 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.0285 -DE/DX = 0.0 ! ! A19 A(3,7,8) 112.3623 -DE/DX = 0.0 ! ! A20 A(3,7,11) 122.0537 -DE/DX = 0.0 ! ! A21 A(8,7,11) 125.5838 -DE/DX = 0.0 ! ! A22 A(2,8,7) 112.3587 -DE/DX = 0.0 ! ! A23 A(2,8,12) 122.6025 -DE/DX = 0.0 ! ! A24 A(7,8,12) 125.0354 -DE/DX = 0.0 ! ! A25 A(2,9,10) 96.9288 -DE/DX = 0.0 ! ! A26 A(2,9,19) 107.062 -DE/DX = 0.0 ! ! A27 A(10,9,19) 111.2947 -DE/DX = 0.0 ! ! A28 A(3,10,9) 116.5648 -DE/DX = 0.0 ! ! A29 A(7,11,13) 123.389 -DE/DX = 0.0 ! ! A30 A(7,11,14) 123.5607 -DE/DX = 0.0 ! ! A31 A(13,11,14) 113.0465 -DE/DX = 0.0 ! ! A32 A(8,12,15) 123.4194 -DE/DX = 0.0 ! ! A33 A(8,12,16) 123.6091 -DE/DX = 0.0 ! ! A34 A(15,12,16) 112.9637 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 178.9711 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 50.7215 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -60.6192 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -0.6708 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) -128.9204 -DE/DX = 0.0 ! ! D6 D(18,1,2,9) 119.7389 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0803 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) -179.5002 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -178.3042 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.1153 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -49.9942 -DE/DX = 0.0 ! ! D12 D(1,2,8,12) 130.6433 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -178.7731 -DE/DX = 0.0 ! ! D14 D(6,2,8,12) 1.8643 -DE/DX = 0.0 ! ! D15 D(9,2,8,7) 61.8713 -DE/DX = 0.0 ! ! D16 D(9,2,8,12) -117.4913 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 53.7448 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) 168.578 -DE/DX = 0.0 ! ! D19 D(6,2,9,10) 176.7172 -DE/DX = 0.0 ! ! D20 D(6,2,9,19) -68.4496 -DE/DX = 0.0 ! ! D21 D(8,2,9,10) -61.9438 -DE/DX = 0.0 ! ! D22 D(8,2,9,19) 52.8894 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 177.3793 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -1.1579 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -53.1803 -DE/DX = 0.0 ! ! D26 D(7,3,4,17) 128.2824 -DE/DX = 0.0 ! ! D27 D(10,3,4,1) 63.5658 -DE/DX = 0.0 ! ! D28 D(10,3,4,17) -114.9715 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 50.4192 -DE/DX = 0.0 ! ! D30 D(4,3,7,11) -129.7484 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -179.924 -DE/DX = 0.0 ! ! D32 D(5,3,7,11) -0.0916 -DE/DX = 0.0 ! ! D33 D(10,3,7,8) -65.3091 -DE/DX = 0.0 ! ! D34 D(10,3,7,11) 114.5233 -DE/DX = 0.0 ! ! D35 D(4,3,10,9) -59.7565 -DE/DX = 0.0 ! ! D36 D(5,3,10,9) 178.8926 -DE/DX = 0.0 ! ! D37 D(7,3,10,9) 57.2452 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -0.142 -DE/DX = 0.0 ! ! D39 D(3,7,8,12) 179.2022 -DE/DX = 0.0 ! ! D40 D(11,7,8,2) -179.9673 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -0.6231 -DE/DX = 0.0 ! ! D42 D(3,7,11,13) -179.7033 -DE/DX = 0.0 ! ! D43 D(3,7,11,14) -0.4683 -DE/DX = 0.0 ! ! D44 D(8,7,11,13) 0.1061 -DE/DX = 0.0 ! ! D45 D(8,7,11,14) 179.3411 -DE/DX = 0.0 ! ! D46 D(2,8,12,15) 178.7516 -DE/DX = 0.0 ! ! D47 D(2,8,12,16) -0.1641 -DE/DX = 0.0 ! ! D48 D(7,8,12,15) -0.5285 -DE/DX = 0.0 ! ! D49 D(7,8,12,16) -179.4441 -DE/DX = 0.0 ! ! D50 D(2,9,10,3) 3.5695 -DE/DX = 0.0 ! ! D51 D(19,9,10,3) -107.8128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.591314 -0.102193 1.654500 2 6 0 0.370179 0.935297 0.604128 3 6 0 -0.439419 -1.498561 -0.019127 4 6 0 0.161940 -1.340203 1.361741 5 1 0 -0.750737 -2.531495 -0.273445 6 1 0 0.720099 1.943581 0.888403 7 6 0 -1.533121 -0.449141 -0.201503 8 6 0 -1.069413 0.916635 0.149114 9 16 0 1.327707 0.317940 -0.890340 10 8 0 0.615374 -1.226075 -0.967122 11 6 0 -2.753879 -0.767030 -0.633333 12 6 0 -1.812840 2.022908 0.068345 13 1 0 -3.543374 -0.040731 -0.774724 14 1 0 -3.053888 -1.773515 -0.889556 15 1 0 -2.837873 2.027512 -0.273945 16 1 0 -1.448780 3.007546 0.321551 17 1 0 0.233318 -2.204672 2.004261 18 1 0 1.070366 0.189993 2.580867 19 8 0 0.928933 1.141128 -2.023040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.411075 2.639614 0.000000 4 C 1.342661 2.407331 1.514433 0.000000 5 H 3.379287 3.747697 1.108399 2.219456 0.000000 6 H 2.188306 1.104488 3.743854 3.364347 4.851758 7 C 2.842243 2.487621 1.526672 2.472034 2.225645 8 C 2.462156 1.509904 2.501673 2.842536 3.488511 9 S 2.682349 1.879208 2.679817 3.029904 3.580470 10 O 2.852471 2.683370 1.444137 2.375338 2.012851 11 C 4.106884 3.766823 2.503819 3.579224 2.693591 12 C 3.579371 2.497105 3.780831 4.108911 4.689080 13 H 4.795889 4.262600 3.511514 4.470175 3.775448 14 H 4.749004 4.614433 2.769241 3.949386 2.501726 15 H 4.473686 3.500791 4.272084 4.797484 5.014048 16 H 3.950850 2.771764 4.630321 4.751772 5.614469 17 H 2.161229 3.440713 2.246167 1.079460 2.502623 18 H 1.083060 2.225587 3.448280 2.157082 4.343962 19 O 3.896683 2.693805 3.585529 4.266383 4.401197 6 7 8 9 10 6 H 0.000000 7 C 3.462660 0.000000 8 C 2.191693 1.484352 0.000000 9 S 2.485121 3.040928 2.680500 0.000000 10 O 3.674324 2.409529 2.945453 1.702144 0.000000 11 C 4.661718 1.333334 2.506866 4.231141 3.416724 12 C 2.663563 2.502417 1.335308 3.699869 4.186204 13 H 4.988055 2.129906 2.809005 4.885636 4.328654 14 H 5.587569 2.130755 3.500555 4.855158 3.710686 15 H 3.743963 2.800256 2.130840 4.544737 4.794918 16 H 2.481407 3.497054 2.132033 4.051116 4.883130 17 H 4.323205 3.326799 3.857620 3.992490 3.151625 18 H 2.462152 3.863705 3.319651 3.483084 3.847140 19 O 3.027217 3.450894 2.960074 1.455908 2.610926 11 12 13 14 15 11 C 0.000000 12 C 3.026824 0.000000 13 H 1.082038 2.822077 0.000000 14 H 1.081050 4.107384 1.804252 0.000000 15 H 2.818808 1.080683 2.241905 3.856611 0.000000 16 H 4.106399 1.079891 3.857607 5.186685 1.801294 17 H 4.236397 5.080056 5.164185 4.400659 5.703842 18 H 5.086434 4.240899 5.709625 5.736608 5.176944 19 O 4.374409 3.559318 4.791306 5.063872 4.246627 16 17 18 19 16 H 0.000000 17 H 5.729588 0.000000 18 H 4.403318 2.601450 0.000000 19 O 3.825460 5.281801 4.703257 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 -0.349723 0.986212 1.704169 2 6 0 -0.458348 -0.401331 1.164266 3 6 0 0.459748 1.404330 -0.528143 4 6 0 0.139318 1.911031 0.862571 5 1 0 0.820053 2.180464 -1.232660 6 1 0 -0.847510 -1.136532 1.890852 7 6 0 1.376105 0.189108 -0.408765 8 6 0 0.851941 -0.822117 0.543065 9 16 0 -1.629783 -0.257707 -0.298108 10 8 0 -0.788963 0.976878 -1.114266 11 6 0 2.509764 0.086776 -1.103117 12 6 0 1.442099 -1.985720 0.827302 13 1 0 3.172556 -0.766083 -1.038743 14 1 0 2.855880 0.840339 -1.796670 15 1 0 2.369441 -2.308649 0.376048 16 1 0 1.035339 -2.709219 1.518141 17 1 0 0.292240 2.955640 1.087607 18 1 0 -0.657942 1.171997 2.725689 19 8 0 -1.559657 -1.516175 -1.026812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572149 1.1202020 0.9691458 ********************************************************************** 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 -- -1.17309 -1.11266 -1.03891 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03891 -1.01203 -0.98348 1 1 C 1S 0.19198 -0.24199 -0.09634 0.42534 -0.11819 2 1PX 0.01443 -0.03867 -0.01886 0.01314 -0.04370 3 1PY -0.03311 -0.01107 0.05247 0.00767 -0.12818 4 1PZ -0.08723 0.08993 0.00062 -0.06072 0.04413 5 2 C 1S 0.28086 -0.14223 -0.20763 0.26627 0.19889 6 1PX 0.00427 -0.07516 -0.09088 -0.02393 0.04849 7 1PY 0.04010 -0.08370 0.03697 0.11083 -0.09285 8 1PZ -0.09241 -0.01361 -0.00231 0.05632 -0.02589 9 3 C 1S 0.22339 -0.33409 0.13891 -0.14197 -0.26725 10 1PX -0.06394 0.04647 -0.18650 -0.03320 -0.13115 11 1PY -0.07644 0.04936 0.00392 0.08532 -0.04351 12 1PZ 0.03636 -0.04561 -0.08124 0.13517 -0.07862 13 4 C 1S 0.17481 -0.27807 0.00491 0.27671 -0.30046 14 1PX -0.01778 0.01210 -0.01514 -0.06695 -0.02350 15 1PY -0.08759 0.09799 0.02360 -0.08488 0.02184 16 1PZ -0.02624 0.03714 -0.06063 0.12410 0.02406 17 5 H 1S 0.05775 -0.11221 0.05481 -0.08319 -0.13199 18 6 H 1S 0.08801 -0.03198 -0.09526 0.10514 0.10476 19 7 C 1S 0.17637 -0.24560 -0.24618 -0.37346 -0.20957 20 1PX -0.07432 0.05254 -0.06642 -0.10894 -0.06547 21 1PY 0.00753 -0.03897 0.10347 0.02033 -0.14311 22 1PZ 0.03172 -0.02203 -0.04877 0.09205 0.09309 23 8 C 1S 0.20700 -0.17605 -0.39835 -0.10735 0.30631 24 1PX -0.06397 -0.00083 -0.04201 -0.13479 -0.01800 25 1PY 0.05383 -0.06569 0.04451 0.02525 -0.15538 26 1PZ -0.01204 0.01200 -0.01092 0.10158 0.08496 27 9 S 1S 0.52367 0.27523 0.06833 0.03638 0.07434 28 1PX 0.16424 -0.03678 0.04445 0.00558 0.08422 29 1PY -0.11629 -0.25320 0.13541 -0.00445 0.14253 30 1PZ -0.07548 -0.14132 -0.08501 0.10363 0.03360 31 1D 0 -0.00735 -0.00600 -0.00680 0.00883 0.00350 32 1D+1 0.00533 -0.00456 -0.01421 0.01370 -0.00088 33 1D-1 0.03229 0.04493 -0.01442 0.00070 -0.03589 34 1D+2 -0.03509 -0.04621 -0.00451 0.00586 0.01433 35 1D-2 0.01165 -0.00742 0.01862 -0.00314 0.01023 36 10 O 1S 0.30075 -0.21556 0.60738 -0.26018 0.34537 37 1PX 0.03879 -0.12739 0.06886 -0.07623 -0.07509 38 1PY -0.09015 -0.06125 -0.01327 0.00364 -0.07359 39 1PZ 0.11816 -0.08204 0.09937 -0.00182 0.02979 40 11 C 1S 0.04774 -0.10520 -0.19768 -0.38435 -0.23516 41 1PX -0.03651 0.05632 0.05607 0.10652 0.06223 42 1PY 0.00325 -0.01252 0.02149 -0.00549 -0.05227 43 1PZ 0.01942 -0.03230 -0.05838 -0.06049 -0.01988 44 12 C 1S 0.06489 -0.06305 -0.30872 -0.12941 0.35013 45 1PX -0.02933 0.01293 0.04947 -0.01615 -0.06916 46 1PY 0.04177 -0.04182 -0.11168 -0.04102 0.07965 47 1PZ -0.00969 0.00960 0.02885 0.04082 -0.00373 48 13 H 1S 0.01417 -0.03212 -0.08928 -0.14875 -0.06589 49 14 H 1S 0.01492 -0.03801 -0.05861 -0.14596 -0.11134 50 15 H 1S 0.01769 -0.02296 -0.11712 -0.07406 0.11963 51 16 H 1S 0.02277 -0.01770 -0.11013 -0.03087 0.14826 52 17 H 1S 0.04185 -0.08237 0.00584 0.09551 -0.12747 53 18 H 1S 0.04959 -0.06934 -0.03824 0.16655 -0.03881 54 19 O 1S 0.39633 0.50352 -0.06006 -0.05322 -0.24212 55 1PX 0.01751 -0.01566 0.00395 0.00009 0.02211 56 1PY 0.20285 0.19116 0.00581 -0.01457 -0.03563 57 1PZ 0.11905 0.11180 -0.02588 0.01019 -0.02476 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 1 1 C 1S -0.12162 0.29837 -0.19096 -0.15818 -0.23643 2 1PX 0.06775 0.02322 0.07392 -0.05037 0.09736 3 1PY 0.14746 0.21903 0.18205 -0.02658 0.05525 4 1PZ -0.03707 0.03165 -0.12965 -0.05560 -0.15012 5 2 C 1S -0.25425 -0.25346 -0.25988 0.11393 0.14313 6 1PX 0.09731 -0.02553 0.00994 -0.20738 0.15375 7 1PY -0.07354 0.09295 0.00731 -0.09507 -0.20628 8 1PZ -0.00910 0.07606 -0.23580 -0.02920 -0.08231 9 3 C 1S 0.29077 -0.27963 -0.07807 0.18773 -0.12152 10 1PX -0.05511 -0.08620 0.09385 0.02396 -0.15174 11 1PY 0.10889 0.05121 -0.04010 0.19322 0.17700 12 1PZ 0.03279 0.04362 0.22747 0.01295 0.11047 13 4 C 1S 0.24495 0.25733 0.20440 0.09804 0.25373 14 1PX 0.04533 -0.09333 0.03758 0.03843 0.04304 15 1PY 0.05201 0.00884 0.04214 0.10094 0.18148 16 1PZ -0.10937 0.22482 -0.01639 -0.16446 -0.06089 17 5 H 1S 0.14411 -0.12937 -0.11492 0.16647 -0.05010 18 6 H 1S -0.10483 -0.11197 -0.21343 0.12151 0.08071 19 7 C 1S -0.13213 -0.09595 0.13892 -0.23073 -0.18987 20 1PX -0.15604 0.21682 -0.08152 0.10667 0.08204 21 1PY 0.04154 -0.10679 -0.06984 0.15819 -0.15110 22 1PZ 0.09462 -0.06604 0.12679 -0.15692 0.06396 23 8 C 1S 0.13919 -0.08710 0.10106 -0.23434 0.21438 24 1PX 0.10239 0.17586 0.08187 -0.05819 -0.15818 25 1PY -0.16713 -0.16064 0.08145 -0.21379 0.01253 26 1PZ 0.03944 0.00585 -0.14277 0.11805 0.08644 27 9 S 1S -0.21767 -0.00712 0.33598 0.32363 -0.13904 28 1PX -0.08108 -0.04393 0.06025 0.02779 0.02144 29 1PY -0.12335 0.07297 0.15266 0.02182 -0.03155 30 1PZ -0.08706 -0.13914 -0.05455 0.14793 0.01495 31 1D 0 -0.01271 -0.00578 -0.00591 0.00957 -0.00410 32 1D+1 -0.00624 -0.02019 -0.01363 0.01445 0.00826 33 1D-1 0.03083 -0.00423 -0.03082 -0.01176 -0.00713 34 1D+2 -0.01379 -0.01989 0.00464 0.00800 -0.00043 35 1D-2 -0.01010 0.01287 0.01618 -0.00280 -0.00903 36 10 O 1S -0.03121 0.24655 -0.15888 -0.17755 0.10961 37 1PX 0.16330 -0.16531 -0.24935 -0.01004 -0.05317 38 1PY 0.14715 -0.05514 -0.23760 0.00801 0.10402 39 1PZ -0.00915 -0.02202 0.10389 0.08503 -0.01875 40 11 C 1S -0.34283 0.26852 -0.15565 0.18058 0.19700 41 1PX 0.02575 0.05545 -0.06134 0.11016 0.19202 42 1PY -0.00343 -0.04799 -0.02966 0.05132 -0.06720 43 1PZ -0.01154 -0.00379 0.06922 -0.10092 -0.07650 44 12 C 1S 0.35751 0.25580 -0.04413 0.23126 -0.22787 45 1PX -0.01892 0.05854 0.02287 0.01656 -0.15201 46 1PY 0.02914 -0.02647 0.05061 -0.15033 0.18566 47 1PZ -0.00136 -0.01492 -0.05666 0.06245 -0.01136 48 13 H 1S -0.14252 0.16714 -0.07960 0.10320 0.18457 49 14 H 1S -0.14971 0.11611 -0.12190 0.16328 0.13556 50 15 H 1S 0.14677 0.15814 -0.00973 0.13268 -0.20947 51 16 H 1S 0.15741 0.11018 -0.06692 0.18568 -0.15583 52 17 H 1S 0.13052 0.14168 0.11741 0.08662 0.22414 53 18 H 1S -0.07000 0.17002 -0.15516 -0.09676 -0.21096 54 19 O 1S 0.26600 0.06962 -0.32414 -0.28610 0.10068 55 1PX -0.01780 -0.01648 0.01957 0.00496 0.01569 56 1PY -0.00708 0.02069 0.10726 0.07452 -0.07160 57 1PZ -0.00611 -0.03374 0.01862 0.08741 -0.01640 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59767 -0.55691 1 1 C 1S 0.00888 0.06805 0.12837 0.07029 -0.03096 2 1PX -0.03993 -0.12342 0.06280 -0.08337 -0.07893 3 1PY 0.09753 0.11936 0.12467 -0.29113 -0.02466 4 1PZ 0.31178 0.11181 0.12718 0.11759 0.32124 5 2 C 1S 0.03922 -0.09076 -0.18348 -0.01985 0.02694 6 1PX -0.03362 -0.18237 0.27124 0.01881 0.00264 7 1PY -0.25497 0.00564 0.01519 0.21070 -0.06964 8 1PZ 0.14107 -0.11388 -0.12724 0.22312 -0.02384 9 3 C 1S 0.00311 0.00593 0.10818 0.15312 0.04857 10 1PX 0.22451 -0.26016 0.09584 0.08055 0.06585 11 1PY 0.11270 0.07943 -0.04478 0.33922 -0.11807 12 1PZ -0.16906 -0.21136 -0.14536 0.11539 -0.00678 13 4 C 1S 0.07380 -0.04120 -0.12626 -0.07901 -0.01366 14 1PX 0.09087 -0.13083 -0.02206 0.11035 0.12039 15 1PY 0.35219 0.07458 -0.15502 -0.02722 0.30877 16 1PZ 0.13606 0.06267 0.11774 -0.30757 0.00091 17 5 H 1S 0.17245 0.06722 0.12249 0.20648 -0.01255 18 6 H 1S 0.19350 -0.05586 -0.21478 -0.01730 0.03514 19 7 C 1S 0.13270 -0.04313 -0.17116 -0.09117 -0.01355 20 1PX 0.08415 0.01108 -0.16860 0.06486 -0.31230 21 1PY 0.06218 -0.27689 0.14524 -0.07126 -0.03443 22 1PZ -0.08875 0.03538 -0.01446 0.17526 0.13901 23 8 C 1S 0.06097 0.09326 0.18178 0.07520 -0.00216 24 1PX -0.00766 0.14855 -0.10168 0.22571 -0.07952 25 1PY -0.08569 -0.04029 -0.11652 0.00495 0.20116 26 1PZ 0.04547 -0.18330 0.13797 0.02417 -0.15632 27 9 S 1S 0.06545 0.17020 0.07827 0.07117 -0.07182 28 1PX -0.06077 -0.04094 -0.00461 -0.13096 0.17744 29 1PY -0.02586 -0.18641 -0.01272 0.14758 0.04954 30 1PZ -0.07920 0.22530 -0.16290 -0.16182 -0.04417 31 1D 0 0.00966 -0.00514 -0.01140 0.00552 0.00640 32 1D+1 -0.01149 0.02776 -0.01824 -0.01116 -0.02052 33 1D-1 -0.01448 0.03701 0.01694 0.00439 -0.02530 34 1D+2 -0.00789 0.00330 0.00158 -0.02168 0.02501 35 1D-2 -0.01037 -0.02310 -0.00095 0.02087 -0.00404 36 10 O 1S 0.12980 -0.08732 -0.09205 0.00805 -0.06341 37 1PX -0.13231 0.34017 0.07846 -0.30329 0.07945 38 1PY -0.04444 0.26532 -0.11466 0.03078 -0.23857 39 1PZ -0.21759 0.04093 -0.02594 0.03140 0.03678 40 11 C 1S -0.10159 -0.00860 0.07298 -0.00772 0.00770 41 1PX -0.23602 0.03154 0.22583 0.14491 0.29886 42 1PY 0.11021 -0.19831 0.15249 -0.11160 -0.15315 43 1PZ 0.09453 0.04259 -0.26156 0.05627 -0.15505 44 12 C 1S -0.06495 -0.07254 -0.03308 -0.03992 0.00623 45 1PX -0.13418 0.04681 -0.22194 0.09493 0.20733 46 1PY 0.11239 0.17265 0.18256 0.22703 -0.19315 47 1PZ 0.02154 -0.17920 0.04518 -0.10993 -0.07705 48 13 H 1S -0.19870 0.10815 0.03529 0.11720 0.21935 49 14 H 1S -0.08693 -0.09861 0.26666 -0.04159 0.07030 50 15 H 1S -0.13867 0.00564 -0.18875 0.02055 0.19682 51 16 H 1S -0.03653 -0.19264 -0.03216 -0.19029 0.01005 52 17 H 1S 0.28114 0.02099 -0.15131 -0.08748 0.21428 53 18 H 1S 0.21401 0.13894 0.14718 0.09860 0.21436 54 19 O 1S -0.12296 -0.19602 -0.16251 0.01506 0.06300 55 1PX -0.02405 -0.02368 0.00357 -0.09597 0.15473 56 1PY 0.09237 0.09277 0.18366 0.07729 -0.07128 57 1PZ 0.03133 0.21588 0.01475 -0.11417 -0.10008 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 1 1 C 1S 0.00226 -0.03584 0.04670 -0.00678 -0.00235 2 1PX -0.18822 0.01732 -0.07183 -0.13364 -0.01511 3 1PY 0.07792 0.04053 -0.02187 -0.16580 -0.30408 4 1PZ 0.11512 0.19045 0.12090 0.17041 -0.12145 5 2 C 1S -0.06005 -0.07777 -0.03938 -0.03683 0.06830 6 1PX -0.22645 0.01708 0.19450 0.07705 0.14548 7 1PY -0.06296 -0.24154 0.11038 0.20341 0.29000 8 1PZ -0.01983 0.30271 -0.21436 -0.10625 0.13550 9 3 C 1S 0.04686 0.04764 0.02641 -0.09530 -0.06800 10 1PX -0.08188 -0.20704 -0.06724 -0.14058 -0.18585 11 1PY -0.06957 -0.23397 0.21444 -0.01193 -0.06827 12 1PZ 0.09691 0.28380 -0.08470 0.12847 -0.10710 13 4 C 1S -0.01978 0.03809 -0.06589 -0.02126 0.03877 14 1PX -0.09320 0.05659 -0.03711 0.04237 0.00160 15 1PY 0.02437 -0.07540 0.07028 0.24089 0.26609 16 1PZ -0.10742 -0.16263 -0.06878 -0.14422 -0.00245 17 5 H 1S -0.07381 -0.28866 0.14418 -0.14546 -0.06796 18 6 H 1S 0.04309 0.21888 -0.21600 -0.18343 -0.08725 19 7 C 1S -0.01980 0.06292 0.00078 0.06062 -0.05131 20 1PX 0.02810 -0.01864 0.16885 -0.01600 0.10185 21 1PY 0.04094 0.03311 -0.14508 -0.02866 -0.05752 22 1PZ -0.13035 0.05082 -0.06446 0.11393 -0.17319 23 8 C 1S 0.01976 -0.04937 0.00549 0.07600 -0.01652 24 1PX 0.10565 0.04860 -0.20803 0.00486 0.03604 25 1PY -0.29729 -0.00266 0.07791 0.17035 -0.05419 26 1PZ -0.02830 0.08047 0.03995 -0.02068 0.09752 27 9 S 1S -0.01191 -0.00865 0.01778 0.06916 -0.06530 28 1PX 0.18430 -0.16748 0.12208 -0.17170 0.10797 29 1PY 0.21318 -0.06812 0.09567 -0.02078 -0.00421 30 1PZ 0.11689 -0.16987 -0.02202 0.15355 -0.23925 31 1D 0 -0.00429 -0.02421 -0.00560 -0.03331 0.02713 32 1D+1 -0.01514 -0.01904 -0.00256 0.03357 -0.02049 33 1D-1 -0.05681 0.03294 -0.00124 0.00868 0.07375 34 1D+2 0.02161 -0.03605 0.01412 -0.02522 0.01850 35 1D-2 0.01669 0.03392 -0.01208 0.02650 0.00014 36 10 O 1S -0.14571 -0.05856 -0.08653 0.04500 -0.14188 37 1PX -0.00421 0.14756 -0.03855 -0.07679 0.32952 38 1PY -0.15192 -0.01480 0.03715 0.28418 -0.18339 39 1PZ 0.38660 0.24460 0.14880 0.14181 0.10202 40 11 C 1S 0.00276 0.03511 0.02979 0.01499 0.01248 41 1PX -0.09945 0.05142 -0.11046 -0.03259 -0.17725 42 1PY 0.11617 -0.15110 -0.27254 0.37861 0.07770 43 1PZ -0.05046 0.09029 0.21655 -0.15180 -0.02045 44 12 C 1S -0.00450 -0.02787 -0.01524 0.02660 0.01799 45 1PX -0.18159 -0.15318 -0.25702 -0.02028 0.06785 46 1PY 0.25503 -0.01983 -0.23311 -0.10170 0.09956 47 1PZ -0.09746 0.18156 0.27870 0.12658 -0.04453 48 13 H 1S -0.11099 0.12143 0.11374 -0.23635 -0.11908 49 14 H 1S 0.05417 -0.09408 -0.24516 0.26550 0.01116 50 15 H 1S -0.14417 -0.15030 -0.18562 -0.02927 0.03872 51 16 H 1S -0.11854 0.12286 0.29489 0.12624 -0.08414 52 17 H 1S -0.02032 -0.05302 -0.00074 0.14631 0.22297 53 18 H 1S 0.13018 0.11888 0.12529 0.12877 -0.13046 54 19 O 1S 0.24763 -0.13693 0.05153 0.01608 -0.08758 55 1PX 0.16594 -0.18590 0.14133 -0.22647 0.10277 56 1PY -0.32329 0.24153 -0.03482 -0.09074 0.33048 57 1PZ -0.16808 0.05285 -0.09922 0.15641 -0.19829 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 1 1 C 1S 0.01498 0.02035 -0.00917 -0.03474 0.02399 2 1PX 0.04293 -0.02440 0.17336 0.08238 0.25944 3 1PY 0.05945 -0.22446 -0.03657 0.10150 -0.09405 4 1PZ 0.18063 -0.01861 0.14904 -0.04793 -0.03778 5 2 C 1S -0.01612 -0.06279 0.02075 -0.03492 -0.06833 6 1PX 0.11681 -0.17007 0.27517 -0.06099 0.10411 7 1PY -0.15383 0.28466 0.00272 -0.06851 0.01028 8 1PZ -0.05504 0.02661 -0.13741 0.10958 0.30604 9 3 C 1S -0.01597 -0.00701 0.02129 -0.02441 0.00044 10 1PX -0.09845 0.12537 0.02491 -0.03360 -0.02234 11 1PY 0.15020 -0.12273 -0.11704 0.04576 0.14041 12 1PZ 0.22421 0.13454 0.00504 -0.19733 -0.13603 13 4 C 1S 0.00813 0.03368 -0.02933 -0.04686 -0.00074 14 1PX 0.07477 0.16771 0.18186 -0.04729 0.12707 15 1PY -0.16138 0.07530 0.04982 0.01750 -0.05070 16 1PZ -0.19314 -0.08535 0.07521 0.21150 0.12514 17 5 H 1S -0.06534 -0.11500 -0.06112 0.11502 0.16481 18 6 H 1S 0.00545 -0.11818 -0.14431 0.09617 0.09642 19 7 C 1S -0.03449 0.01350 -0.07732 0.01899 -0.01216 20 1PX 0.17925 -0.02742 0.18702 0.17535 -0.11012 21 1PY -0.01502 0.12954 0.27270 0.06225 -0.28795 22 1PZ 0.01273 0.08020 -0.08460 0.39766 -0.13509 23 8 C 1S -0.00584 -0.05120 -0.02875 0.01383 0.00547 24 1PX -0.10322 0.20367 -0.12472 0.31149 0.05470 25 1PY 0.02889 -0.13587 -0.05166 0.27867 0.04648 26 1PZ 0.00423 0.03292 0.34289 0.23477 -0.13896 27 9 S 1S -0.16103 -0.06856 0.06259 0.07462 -0.03756 28 1PX 0.28658 0.15457 -0.05598 0.08490 0.01020 29 1PY -0.16784 -0.18130 0.00170 0.06506 0.01150 30 1PZ -0.07225 0.14454 0.12039 0.03490 -0.06468 31 1D 0 -0.02582 -0.01802 -0.06716 -0.00587 -0.12597 32 1D+1 -0.03782 -0.02473 0.00186 -0.03055 -0.06953 33 1D-1 0.02382 -0.01448 -0.05236 -0.00829 -0.06967 34 1D+2 -0.04286 -0.02075 -0.01758 0.00502 -0.09641 35 1D-2 -0.08417 -0.04030 0.05429 -0.02447 0.04808 36 10 O 1S 0.04102 0.12000 0.00130 -0.06698 -0.04889 37 1PX -0.08123 0.07269 0.06864 0.10265 -0.07216 38 1PY 0.12455 -0.13114 -0.08976 -0.00208 -0.18126 39 1PZ 0.00819 -0.31291 0.17696 0.19521 0.30948 40 11 C 1S 0.01727 -0.00143 0.01594 -0.01337 -0.00930 41 1PX -0.10838 0.12969 -0.02297 0.20154 -0.13641 42 1PY 0.18817 -0.09054 -0.09143 0.21115 -0.05931 43 1PZ 0.04797 0.06935 0.22784 0.19860 -0.23388 44 12 C 1S -0.01146 0.03279 0.00534 -0.01161 -0.01896 45 1PX 0.16697 -0.23322 0.24949 0.15288 -0.04674 46 1PY -0.04590 0.13397 0.15432 0.10349 -0.08025 47 1PZ -0.12730 0.14143 -0.08646 0.33827 0.00444 48 13 H 1S -0.14689 0.10960 0.07998 -0.03879 -0.05451 49 14 H 1S 0.05762 -0.05637 -0.17178 0.06772 0.05889 50 15 H 1S 0.14738 -0.20861 0.17363 -0.04515 -0.03214 51 16 H 1S -0.09279 0.08300 -0.20504 0.07117 0.05742 52 17 H 1S -0.14488 0.08498 0.05515 0.01548 -0.00270 53 18 H 1S 0.14946 -0.02800 0.06607 -0.07082 -0.10063 54 19 O 1S -0.11057 -0.04396 0.03365 0.02733 -0.01171 55 1PX 0.50937 0.26492 -0.19765 0.22668 0.03354 56 1PY 0.19000 -0.09703 -0.25261 -0.03800 -0.20428 57 1PZ 0.20131 0.35889 0.24593 -0.03801 0.48585 26 27 28 29 30 O O O O V Eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 -0.00886 1 1 C 1S -0.00339 -0.00330 -0.02824 -0.00855 0.00753 2 1PX 0.08105 0.50997 -0.02834 0.04658 0.29200 3 1PY -0.06422 -0.10204 0.06121 0.04332 -0.09368 4 1PZ -0.04283 0.20179 0.05174 0.04030 0.09934 5 2 C 1S -0.00196 -0.00430 -0.02989 0.10676 -0.01077 6 1PX 0.01526 -0.12821 0.04932 -0.27273 0.02820 7 1PY 0.07401 0.02078 -0.05692 0.02297 -0.01047 8 1PZ 0.07666 -0.06720 -0.01338 -0.27831 0.04269 9 3 C 1S 0.00624 -0.02406 0.01472 -0.01607 0.05590 10 1PX 0.11187 -0.08318 -0.04301 0.10366 -0.20103 11 1PY -0.21576 0.03818 -0.01189 0.06568 -0.07200 12 1PZ -0.08361 0.03767 0.07853 0.01550 -0.08415 13 4 C 1S -0.05625 0.01970 0.04227 -0.02383 0.02117 14 1PX 0.03584 0.56565 -0.02138 0.14586 -0.23619 15 1PY 0.10914 -0.14954 -0.04175 -0.03050 0.04391 16 1PZ 0.22064 0.12532 -0.12741 0.07507 -0.10519 17 5 H 1S -0.05469 -0.03844 -0.06182 0.06346 -0.05084 18 6 H 1S -0.00798 -0.01211 -0.00816 -0.02749 0.02874 19 7 C 1S 0.08121 -0.03709 0.00091 -0.00932 0.03518 20 1PX -0.20289 0.05891 -0.17315 -0.03741 -0.16280 21 1PY 0.19443 -0.11164 -0.15408 -0.04297 -0.06473 22 1PZ -0.10861 0.01383 -0.28307 -0.05791 -0.19334 23 8 C 1S -0.03590 -0.03207 0.00656 -0.03023 -0.06112 24 1PX -0.00527 0.04866 0.15672 0.13991 -0.01248 25 1PY -0.09469 -0.05855 0.17645 0.03616 -0.10071 26 1PZ 0.03325 -0.12830 0.31367 0.07122 -0.15023 27 9 S 1S 0.01037 0.17366 0.16200 -0.35181 0.10825 28 1PX -0.03091 -0.03536 -0.09403 0.40801 0.37960 29 1PY 0.05583 0.05081 0.04474 -0.17266 0.05477 30 1PZ 0.01329 0.12741 0.08070 0.01691 -0.29674 31 1D 0 -0.01352 0.07324 0.02515 0.03857 0.00129 32 1D+1 -0.00071 0.02467 -0.01851 0.10870 0.08261 33 1D-1 0.06018 0.00969 -0.02078 0.05800 -0.06506 34 1D+2 -0.05127 0.09466 0.05527 -0.08118 0.02508 35 1D-2 -0.07359 -0.03589 -0.06567 0.13020 -0.00383 36 10 O 1S 0.00414 -0.00308 -0.00181 0.05037 -0.14401 37 1PX -0.32368 0.16261 0.00741 -0.14343 -0.11816 38 1PY 0.57446 0.10250 0.04553 -0.02413 0.21140 39 1PZ 0.29878 -0.06949 -0.23663 0.21672 -0.23321 40 11 C 1S -0.02209 0.00872 0.00684 -0.00823 0.00195 41 1PX 0.03839 -0.03404 -0.25811 -0.06719 0.18184 42 1PY -0.15302 0.04448 -0.21495 -0.07414 0.16116 43 1PZ -0.06709 -0.01899 -0.35705 -0.11969 0.26348 44 12 C 1S 0.02019 0.00664 -0.00345 0.01733 0.01242 45 1PX -0.03087 -0.09696 0.27822 0.10244 0.10941 46 1PY 0.06051 -0.03825 0.21372 0.13897 0.11694 47 1PZ -0.04078 -0.04684 0.37299 0.20819 0.17044 48 13 H 1S 0.11513 -0.05122 -0.00286 0.00247 0.00659 49 14 H 1S -0.06417 0.03474 -0.00050 0.00031 -0.00429 50 15 H 1S -0.00415 -0.04718 0.01580 -0.03083 -0.01707 51 16 H 1S -0.03631 0.03318 -0.01232 0.01255 0.00141 52 17 H 1S 0.10614 -0.02285 -0.04004 -0.01196 0.01230 53 18 H 1S -0.07618 0.02730 0.05028 0.03025 0.00002 54 19 O 1S 0.00133 0.03636 0.02092 -0.02102 -0.04711 55 1PX 0.30084 0.03325 0.16688 -0.38532 -0.17494 56 1PY 0.16921 -0.02261 -0.10396 0.26082 -0.21950 57 1PZ -0.03444 -0.34614 -0.08979 -0.00333 0.04087 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S -0.02825 0.01400 -0.03578 -0.06094 -0.03034 2 1PX 0.23254 0.33563 0.40184 -0.07828 -0.03253 3 1PY -0.01001 -0.08670 -0.05040 0.11508 0.06102 4 1PZ 0.09583 0.10623 0.15230 0.00202 -0.00438 5 2 C 1S -0.07970 -0.04859 0.17362 -0.08346 0.08321 6 1PX 0.15585 0.08168 -0.25918 0.13856 -0.11844 7 1PY 0.00483 0.00171 0.02954 0.01209 0.03627 8 1PZ 0.17859 0.07092 -0.30815 0.18360 -0.12818 9 3 C 1S -0.01494 -0.04685 0.05240 -0.00576 0.03475 10 1PX 0.01722 0.12571 -0.13316 0.00221 -0.09281 11 1PY 0.02847 0.05496 -0.04443 -0.03210 -0.06132 12 1PZ 0.02748 0.04903 -0.05047 -0.03670 -0.06770 13 4 C 1S -0.01879 0.01182 -0.01313 0.03425 0.02636 14 1PX -0.31043 -0.35882 -0.30677 0.11745 0.07866 15 1PY 0.07507 0.07108 0.07445 -0.03530 -0.02487 16 1PZ -0.06595 -0.13491 -0.09466 -0.03295 -0.03324 17 5 H 1S -0.01582 0.05525 0.00142 -0.01794 0.02271 18 6 H 1S -0.00329 -0.04306 0.01384 0.01807 -0.01179 19 7 C 1S 0.03710 0.01927 0.00747 -0.01801 -0.01292 20 1PX 0.10485 -0.12782 0.06655 -0.09916 -0.21250 21 1PY 0.16758 -0.07336 0.09000 -0.13130 -0.20339 22 1PZ 0.19775 -0.17031 0.11063 -0.16647 -0.32089 23 8 C 1S -0.03670 -0.00608 -0.01966 0.02235 0.00392 24 1PX 0.21859 -0.04982 0.06702 0.04104 0.27100 25 1PY 0.12213 -0.06271 0.04358 0.06097 0.24685 26 1PZ 0.21994 -0.12302 0.05739 0.12080 0.42313 27 9 S 1S 0.12001 -0.05625 -0.17067 -0.02739 -0.03873 28 1PX 0.37506 -0.18296 -0.29018 0.22624 -0.13362 29 1PY -0.14513 -0.27374 0.37527 0.50195 -0.20680 30 1PZ 0.14775 0.47262 -0.11995 0.40653 -0.11401 31 1D 0 0.03315 0.02551 -0.00653 -0.02103 0.03758 32 1D+1 0.00040 -0.11689 0.06180 -0.04017 0.02320 33 1D-1 -0.02372 -0.00644 0.10252 0.27884 -0.12173 34 1D+2 0.02120 -0.00265 -0.09254 -0.22030 0.05563 35 1D-2 0.05041 0.05660 -0.07531 -0.02986 0.03281 36 10 O 1S -0.00015 0.13148 -0.05957 -0.04618 -0.00674 37 1PX -0.00226 -0.07526 -0.02934 0.03239 -0.14371 38 1PY 0.07831 -0.21996 -0.10831 0.01311 -0.05464 39 1PZ -0.06161 0.15402 -0.08336 -0.17457 0.04153 40 11 C 1S -0.01168 -0.00965 0.00280 0.00517 0.00897 41 1PX -0.16583 0.12951 -0.07651 0.09756 0.15531 42 1PY -0.16304 0.10345 -0.06454 0.09187 0.14769 43 1PZ -0.27463 0.17034 -0.10632 0.15402 0.24913 44 12 C 1S -0.00311 0.00026 0.02099 -0.01363 0.00186 45 1PX -0.21973 0.08317 -0.06161 -0.05302 -0.21992 46 1PY -0.18600 0.06858 -0.01530 -0.06756 -0.17891 47 1PZ -0.32098 0.12275 -0.07514 -0.08674 -0.31809 48 13 H 1S 0.01240 0.00837 0.00326 -0.00745 -0.00493 49 14 H 1S -0.00120 -0.00491 -0.00093 0.00129 -0.00131 50 15 H 1S -0.00692 -0.00568 -0.00922 0.00993 0.00403 51 16 H 1S 0.00503 0.00209 0.00512 -0.00375 0.00320 52 17 H 1S -0.00587 -0.01199 0.00882 -0.02049 -0.00468 53 18 H 1S -0.01439 -0.01029 0.04213 0.01048 0.03200 54 19 O 1S -0.03324 0.01181 0.09329 0.15883 -0.04909 55 1PX -0.14174 0.08107 0.09814 -0.11447 0.07354 56 1PY -0.07272 0.17370 0.15496 0.27615 -0.06058 57 1PZ -0.13113 -0.18175 0.23124 0.12896 -0.03704 36 37 38 39 40 V V V V V Eigenvalues -- 0.11376 0.11653 0.12698 0.13547 0.13604 1 1 C 1S -0.12847 -0.00364 -0.11284 0.07605 0.15436 2 1PX 0.03749 0.07494 0.00149 -0.11522 -0.00885 3 1PY 0.26921 0.08217 0.15655 -0.16720 -0.34498 4 1PZ 0.14207 -0.00419 0.13672 -0.02949 -0.02419 5 2 C 1S -0.01269 0.09245 0.16606 0.08391 -0.17114 6 1PX -0.27299 0.06918 0.08663 0.29957 -0.19353 7 1PY 0.35645 0.04618 0.17895 -0.21826 -0.31195 8 1PZ 0.24563 -0.08267 0.03658 -0.20861 -0.01127 9 3 C 1S -0.04498 -0.23269 0.40814 0.06832 -0.10949 10 1PX -0.21311 0.52636 0.17924 -0.31093 0.10377 11 1PY 0.35660 0.25488 -0.18657 0.31361 0.13227 12 1PZ 0.21284 0.15328 0.40139 0.27829 0.16857 13 4 C 1S -0.08442 0.01668 -0.18049 -0.16220 -0.01614 14 1PX -0.01898 -0.08724 -0.14990 -0.00899 -0.09689 15 1PY 0.09836 0.06154 0.10914 0.05074 -0.04179 16 1PZ 0.20725 -0.10515 0.33910 0.35639 0.10351 17 5 H 1S -0.01197 -0.11760 0.01493 0.00908 0.09006 18 6 H 1S -0.01251 0.08995 -0.00469 0.04363 -0.19304 19 7 C 1S 0.10678 -0.01378 -0.16731 0.11605 0.24758 20 1PX -0.22290 -0.03945 0.14864 -0.15616 -0.22767 21 1PY 0.22724 0.04096 -0.40629 0.22642 -0.24238 22 1PZ -0.04365 -0.22531 0.06134 -0.10667 0.18454 23 8 C 1S 0.15738 0.00999 -0.08571 -0.17887 -0.12949 24 1PX -0.31835 0.18031 0.02207 0.34028 -0.20855 25 1PY 0.11877 0.09431 -0.11969 -0.01868 -0.19406 26 1PZ 0.09917 -0.08329 0.03611 -0.16060 0.36836 27 9 S 1S 0.00571 0.05719 0.00909 -0.01857 0.01758 28 1PX 0.00966 0.00622 -0.00581 -0.03225 0.03637 29 1PY -0.01568 0.12848 -0.00343 0.03388 0.07955 30 1PZ -0.03405 -0.19579 -0.03083 0.06368 -0.04805 31 1D 0 0.04728 -0.04753 0.01916 -0.02864 0.00342 32 1D+1 -0.01019 0.12052 0.04405 -0.02976 0.03278 33 1D-1 0.01380 0.12348 0.02702 0.00308 0.04872 34 1D+2 0.02198 0.11373 0.04004 -0.00255 0.01177 35 1D-2 0.02799 -0.09018 -0.02321 -0.02401 -0.07240 36 10 O 1S 0.00291 0.11388 0.02643 -0.01259 0.03414 37 1PX 0.05599 0.41937 0.00037 -0.01723 0.15681 38 1PY -0.03927 0.16201 0.03848 -0.08558 0.04779 39 1PZ -0.02086 0.17414 -0.04095 -0.07048 0.03649 40 11 C 1S 0.05145 -0.04360 0.03101 -0.01011 -0.00694 41 1PX -0.07516 0.10340 0.01082 0.01429 -0.01959 42 1PY 0.04893 0.04960 -0.04214 0.04378 -0.01454 43 1PZ 0.04949 0.02035 0.05825 0.00139 0.07654 44 12 C 1S 0.04351 0.00430 -0.01599 0.02914 -0.00575 45 1PX -0.05246 -0.00954 0.02875 0.01283 -0.05695 46 1PY 0.07619 0.00030 -0.03847 0.02192 -0.06973 47 1PZ 0.01618 -0.04701 0.01234 -0.05229 0.02357 48 13 H 1S 0.08593 0.02866 -0.13681 0.07020 -0.01483 49 14 H 1S -0.04504 -0.04387 0.08807 -0.04307 0.11385 50 15 H 1S 0.09088 -0.04317 -0.02499 -0.10382 0.09395 51 16 H 1S -0.03736 0.05139 -0.01296 0.05842 -0.14418 52 17 H 1S -0.12818 -0.07991 -0.00555 0.01716 0.06748 53 18 H 1S -0.10840 0.02664 -0.09715 -0.05607 -0.06431 54 19 O 1S -0.00760 -0.00616 -0.00473 0.01851 0.00591 55 1PX 0.00440 -0.00564 0.00371 -0.00174 -0.02463 56 1PY -0.02322 -0.06971 -0.01807 0.04223 -0.01336 57 1PZ 0.01331 0.06812 0.01599 0.00424 0.02532 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.11872 -0.40275 0.05577 -0.38220 -0.08680 2 1PX -0.02908 -0.13615 0.09303 0.02045 -0.05608 3 1PY -0.32833 -0.18457 -0.00212 -0.17296 -0.11185 4 1PZ 0.02987 0.23829 -0.22772 -0.17561 0.09990 5 2 C 1S -0.26956 0.11239 -0.33996 -0.00436 -0.13835 6 1PX -0.26749 0.03138 0.05494 0.01729 0.01555 7 1PY -0.21662 0.05330 0.16845 0.05685 0.10514 8 1PZ 0.03808 0.07368 -0.21577 -0.00227 -0.12213 9 3 C 1S 0.18903 -0.29185 -0.11808 0.14606 0.07563 10 1PX 0.08486 -0.05375 -0.03180 0.11247 0.01383 11 1PY -0.04423 -0.21977 -0.14635 0.19463 0.10042 12 1PZ 0.12137 0.13900 0.20026 -0.12673 -0.03896 13 4 C 1S -0.03778 0.31204 -0.24034 0.09547 0.03523 14 1PX -0.11053 -0.12830 0.01345 -0.10035 -0.06240 15 1PY -0.06584 -0.33123 0.02531 -0.15900 -0.16653 16 1PZ 0.18141 0.16324 -0.07597 0.17970 0.09535 17 5 H 1S -0.08653 0.47509 0.29944 -0.31745 -0.13500 18 6 H 1S -0.06108 -0.09954 0.52407 0.03432 0.22881 19 7 C 1S -0.33714 -0.02969 -0.16528 -0.13300 0.28959 20 1PX 0.16791 0.00956 -0.12694 -0.17978 0.27683 21 1PY 0.12132 0.06555 -0.00571 -0.01058 -0.08465 22 1PZ -0.23702 -0.04430 0.07063 0.11715 -0.14858 23 8 C 1S 0.41277 -0.02618 -0.04386 0.01004 -0.20156 24 1PX -0.03180 0.02708 -0.08758 0.02040 -0.19355 25 1PY 0.31282 0.05800 0.08758 -0.06019 0.21164 26 1PZ -0.08513 -0.06913 0.02482 0.00480 0.02154 27 9 S 1S 0.00443 0.00449 0.00035 0.02001 0.00561 28 1PX 0.04130 0.00288 0.02208 -0.02459 0.00001 29 1PY 0.02747 0.00318 -0.01331 -0.00081 -0.00051 30 1PZ 0.00289 -0.02137 0.00916 -0.00368 0.00807 31 1D 0 0.02089 0.02858 -0.07596 -0.07251 -0.18630 32 1D+1 -0.02229 0.05836 -0.04423 0.08828 -0.06377 33 1D-1 -0.00407 0.07653 0.08185 -0.07005 -0.06663 34 1D+2 -0.03465 0.09198 0.09977 -0.19792 -0.10256 35 1D-2 -0.03784 -0.05926 -0.02290 0.31702 0.14860 36 10 O 1S 0.00355 0.00699 0.00644 0.00234 -0.00501 37 1PX 0.00457 0.03197 0.01074 0.03808 0.01872 38 1PY 0.02251 0.02334 0.02456 0.01915 0.01340 39 1PZ -0.02201 0.02156 -0.01693 -0.02817 -0.03611 40 11 C 1S 0.06977 -0.01044 0.09774 0.09237 -0.16296 41 1PX -0.01994 -0.00676 -0.17961 -0.20198 0.36795 42 1PY 0.05372 0.02124 0.01187 0.01219 -0.10829 43 1PZ 0.00258 -0.00777 0.11783 0.13006 -0.17353 44 12 C 1S -0.07985 0.03265 0.02677 -0.01781 0.13232 45 1PX 0.01918 0.00048 -0.07246 0.01583 -0.20568 46 1PY -0.04174 0.05747 0.09911 -0.04657 0.25361 47 1PZ -0.02228 -0.02931 -0.01519 0.02308 -0.01574 48 13 H 1S 0.00535 0.03765 0.02831 0.04651 -0.17589 49 14 H 1S -0.12338 -0.03246 0.03653 0.07063 -0.00433 50 15 H 1S 0.03569 -0.03182 0.06915 -0.00663 0.15669 51 16 H 1S 0.09202 0.04458 0.00448 -0.02637 -0.02529 52 17 H 1S 0.10958 0.03693 0.18622 0.04839 0.11347 53 18 H 1S -0.10505 0.09973 0.17517 0.45361 -0.02150 54 19 O 1S 0.00343 -0.00170 -0.00405 -0.00808 -0.00322 55 1PX -0.02292 -0.00614 -0.01983 0.07464 0.01944 56 1PY 0.00003 -0.01690 -0.00816 -0.00422 0.01396 57 1PZ 0.00026 0.02446 -0.00641 -0.04441 -0.04842 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S 0.02927 -0.16842 0.12191 -0.01282 0.01046 2 1PX -0.07006 0.13853 0.05876 -0.05207 0.01893 3 1PY -0.02184 0.03174 0.10532 0.03740 0.17087 4 1PZ 0.16913 -0.40587 -0.13387 0.12584 0.05884 5 2 C 1S 0.08524 0.10686 0.10780 -0.02278 0.17115 6 1PX 0.00518 -0.08756 -0.00340 0.09770 -0.03737 7 1PY -0.04724 -0.09799 -0.20472 0.03561 0.01186 8 1PZ -0.02034 0.15760 0.16259 0.02011 0.05449 9 3 C 1S 0.05863 0.06467 -0.06144 0.08646 -0.01803 10 1PX 0.09680 -0.04526 0.00198 0.02189 0.03623 11 1PY 0.02957 0.02245 -0.08462 0.13116 0.01171 12 1PZ -0.15017 0.06616 0.12150 -0.15951 0.04091 13 4 C 1S 0.13016 -0.16039 -0.17496 -0.13670 -0.27355 14 1PX -0.01105 0.01449 0.04283 -0.04223 -0.02977 15 1PY -0.02716 0.07021 0.07227 -0.33405 -0.29008 16 1PZ -0.00410 0.03091 -0.10051 -0.05589 -0.11717 17 5 H 1S -0.16402 -0.00467 0.14561 -0.21567 0.01037 18 6 H 1S -0.07624 -0.25217 -0.28201 0.05436 -0.14505 19 7 C 1S -0.22160 0.08379 -0.08102 -0.00172 -0.00157 20 1PX -0.19177 0.11637 -0.01585 -0.04565 -0.01041 21 1PY -0.02108 -0.01460 -0.00326 -0.00675 -0.06611 22 1PZ 0.15196 -0.07703 0.00255 0.04145 0.03285 23 8 C 1S -0.25996 -0.04920 -0.21377 -0.07013 -0.01182 24 1PX -0.06768 -0.05793 -0.09503 -0.01785 0.05489 25 1PY 0.24300 0.10050 0.26672 0.01614 -0.05957 26 1PZ -0.07630 -0.02583 -0.10736 -0.01989 -0.00241 27 9 S 1S -0.02114 -0.02370 0.03661 -0.02044 0.00607 28 1PX 0.03069 0.04220 -0.03915 -0.01594 0.00465 29 1PY -0.00333 -0.01150 0.02193 -0.01496 0.00549 30 1PZ 0.00766 -0.00076 -0.00609 0.02291 -0.01904 31 1D 0 -0.25762 0.09120 0.13741 0.58096 -0.38293 32 1D+1 -0.28711 -0.26333 0.37215 0.13336 -0.11116 33 1D-1 -0.07751 0.03812 -0.02047 0.23737 -0.14527 34 1D+2 0.09177 0.20539 -0.24730 0.28751 -0.12239 35 1D-2 -0.30908 -0.39045 0.35122 -0.06975 -0.02350 36 10 O 1S 0.00324 0.00306 0.00025 0.01262 -0.00110 37 1PX -0.02183 -0.04383 0.05761 -0.08084 0.05088 38 1PY 0.00803 -0.02827 0.02241 -0.07291 0.03196 39 1PZ 0.02457 0.02790 -0.02979 0.07228 -0.03312 40 11 C 1S 0.11101 -0.03545 0.02665 -0.00198 0.00286 41 1PX -0.25734 0.14454 -0.04201 -0.04762 -0.07045 42 1PY -0.06224 -0.01519 -0.03443 -0.00068 0.30737 43 1PZ 0.20499 -0.08519 0.05179 0.03044 -0.13422 44 12 C 1S 0.15244 0.05717 0.13141 0.02435 -0.01103 45 1PX -0.10262 -0.05478 -0.08850 -0.03034 -0.04898 46 1PY 0.31229 0.09319 0.32580 0.05574 -0.06162 47 1PZ -0.12377 -0.01588 -0.12487 -0.00414 0.06851 48 13 H 1S -0.00663 -0.06425 -0.03125 0.02338 0.28150 49 14 H 1S 0.16600 -0.05431 0.04358 0.04004 -0.27040 50 15 H 1S -0.00634 0.02695 0.00479 0.01772 0.04831 51 16 H 1S 0.13036 0.01239 0.16471 0.00480 -0.08694 52 17 H 1S -0.06910 0.04935 0.07974 0.40565 0.46883 53 18 H 1S -0.17034 0.48444 0.02395 -0.11185 -0.07240 54 19 O 1S 0.00697 0.00731 -0.00749 0.00936 -0.00356 55 1PX -0.09471 -0.10796 0.11277 0.00282 -0.01439 56 1PY 0.03890 0.00589 -0.02774 -0.03404 0.02737 57 1PZ -0.02482 0.04455 -0.01319 0.12922 -0.07138 51 52 53 54 55 V V V V V Eigenvalues -- 0.21348 0.22116 0.22384 0.22817 0.23225 1 1 C 1S 0.00255 0.00078 -0.01590 0.03747 -0.01603 2 1PX -0.02307 0.00775 0.00853 0.01429 -0.00062 3 1PY -0.09029 0.04281 -0.02639 0.00622 -0.00865 4 1PZ -0.01494 -0.00795 -0.01487 -0.00689 -0.03254 5 2 C 1S -0.03978 0.07005 -0.06562 0.07639 -0.05985 6 1PX 0.08180 0.01265 -0.04278 -0.06465 0.00946 7 1PY -0.03782 -0.01440 0.04777 -0.09730 -0.00102 8 1PZ -0.04237 0.02434 -0.02544 0.01952 0.09699 9 3 C 1S 0.09314 -0.01582 0.03790 0.01961 0.07523 10 1PX 0.04085 -0.03147 0.00595 -0.02054 -0.07346 11 1PY -0.07071 -0.01595 0.00034 -0.02658 0.03619 12 1PZ -0.03653 0.04190 0.00761 -0.00620 -0.07702 13 4 C 1S 0.17253 -0.04796 0.00820 -0.00703 0.00077 14 1PX 0.01312 0.00481 -0.00796 0.01030 0.00965 15 1PY 0.19169 -0.01840 0.01203 0.03179 -0.00165 16 1PZ 0.07591 -0.01258 0.02714 -0.01220 0.01429 17 5 H 1S -0.03943 0.02749 -0.02795 -0.00068 -0.06934 18 6 H 1S 0.04970 -0.06092 0.05155 -0.11764 -0.01432 19 7 C 1S -0.04330 -0.01993 0.13364 -0.01708 0.03109 20 1PX 0.04478 0.10859 0.11161 0.01262 -0.00389 21 1PY -0.15146 0.09987 -0.11251 0.00822 0.00747 22 1PZ 0.07284 -0.13654 -0.01136 -0.00847 0.01479 23 8 C 1S -0.15737 0.09446 0.00545 0.00623 0.03271 24 1PX -0.00820 0.13275 -0.11173 0.02731 -0.01533 25 1PY 0.08056 0.00194 -0.10532 0.01677 -0.04670 26 1PZ -0.04368 -0.09570 0.13930 -0.01282 0.03186 27 9 S 1S -0.00436 0.00028 -0.00023 -0.00519 -0.01853 28 1PX -0.00693 -0.00198 0.00719 0.00424 -0.00575 29 1PY -0.00486 -0.00054 0.00228 0.03605 -0.06201 30 1PZ 0.01784 -0.00047 -0.00941 -0.03309 0.10414 31 1D 0 0.18353 -0.03943 0.03565 -0.24170 -0.47460 32 1D+1 0.09423 0.02492 -0.09596 -0.30061 0.66838 33 1D-1 0.06513 -0.04301 0.00261 0.42850 0.16268 34 1D+2 0.06191 -0.03944 -0.00551 0.52243 0.30837 35 1D-2 -0.00735 -0.05234 0.03301 0.57788 -0.22695 36 10 O 1S 0.00289 -0.00184 -0.00283 -0.01497 0.01351 37 1PX -0.04293 0.00413 0.00091 -0.05265 -0.12009 38 1PY -0.01523 -0.00493 0.01148 0.04938 -0.13478 39 1PZ 0.01756 -0.00513 -0.00630 -0.05035 0.00897 40 11 C 1S -0.03003 -0.42377 -0.33699 -0.01477 0.03874 41 1PX -0.11628 -0.12996 -0.07386 -0.00921 0.03589 42 1PY 0.39924 -0.16186 0.16437 -0.00630 -0.01532 43 1PZ -0.16681 0.19299 -0.04321 0.00902 -0.02036 44 12 C 1S -0.00096 -0.18437 -0.23599 -0.00229 -0.13966 45 1PX -0.29475 -0.25621 0.27336 -0.02588 0.00885 46 1PY 0.11098 -0.04990 0.18872 -0.00786 0.04839 47 1PZ 0.13718 0.20848 -0.29199 0.01755 -0.03134 48 13 H 1S 0.38111 0.20924 0.38800 0.00816 -0.05935 49 14 H 1S -0.30874 0.53182 0.12069 0.02071 -0.03258 50 15 H 1S 0.31384 0.38560 -0.14424 0.02467 0.09176 51 16 H 1S -0.13586 -0.11554 0.54728 -0.01860 0.14055 52 17 H 1S -0.29794 0.04905 -0.01799 -0.01869 -0.00095 53 18 H 1S 0.01810 0.00235 0.02537 -0.01517 0.03245 54 19 O 1S 0.00298 0.00005 -0.00127 0.00511 0.00484 55 1PX 0.00821 -0.00496 -0.00568 0.05632 0.01971 56 1PY -0.00909 0.00575 -0.00476 -0.01628 0.03802 57 1PZ 0.03421 -0.01030 0.00343 0.05711 -0.03455 56 57 V V Eigenvalues -- 0.23516 0.26765 1 1 C 1S 0.00938 0.00224 2 1PX 0.00268 0.00189 3 1PY -0.02588 0.00382 4 1PZ -0.02665 0.01066 5 2 C 1S -0.07366 0.03946 6 1PX -0.02610 -0.02422 7 1PY -0.01267 -0.00177 8 1PZ 0.03216 -0.04142 9 3 C 1S 0.05204 0.02747 10 1PX -0.00775 -0.03132 11 1PY -0.02089 0.00339 12 1PZ -0.00416 -0.02847 13 4 C 1S 0.00183 0.00402 14 1PX 0.00246 0.00171 15 1PY 0.02701 -0.00297 16 1PZ 0.01703 -0.00071 17 5 H 1S -0.02538 -0.01386 18 6 H 1S 0.03155 -0.00675 19 7 C 1S 0.01059 0.00210 20 1PX 0.12364 -0.00008 21 1PY -0.03509 0.00226 22 1PZ -0.06152 0.00324 23 8 C 1S -0.02694 -0.00654 24 1PX -0.12057 0.00979 25 1PY 0.17720 0.00119 26 1PZ -0.01587 -0.00064 27 9 S 1S -0.00298 0.06902 28 1PX 0.00292 -0.04027 29 1PY -0.01644 -0.22339 30 1PZ 0.02913 -0.10465 31 1D 0 -0.08874 -0.07395 32 1D+1 0.16727 -0.08508 33 1D-1 0.04591 0.71626 34 1D+2 0.06906 -0.47444 35 1D-2 -0.04503 -0.16727 36 10 O 1S 0.00293 0.01708 37 1PX -0.03529 -0.05647 38 1PY -0.03001 -0.08047 39 1PZ -0.00099 0.02619 40 11 C 1S -0.27154 0.00066 41 1PX -0.08485 -0.00028 42 1PY 0.06368 0.00002 43 1PZ 0.02227 -0.00079 44 12 C 1S 0.50626 0.00074 45 1PX 0.12817 -0.00313 46 1PY -0.15231 0.00044 47 1PZ -0.01063 0.00127 48 13 H 1S 0.29066 -0.00036 49 14 H 1S 0.16712 -0.00017 50 15 H 1S -0.48820 0.00163 51 16 H 1S -0.36989 -0.00160 52 17 H 1S -0.02271 -0.00010 53 18 H 1S 0.01486 -0.00617 54 19 O 1S 0.00078 -0.13329 55 1PX 0.00634 0.00688 56 1PY 0.00606 -0.30377 57 1PZ -0.00686 -0.16182 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX -0.02597 0.99175 3 1PY 0.01528 -0.00323 0.94890 4 1PZ 0.07202 -0.02384 0.00450 1.04549 5 2 C 1S 0.23651 -0.04846 -0.41057 -0.17188 1.13437 6 1PX 0.03819 0.18113 -0.07703 0.02258 -0.06423 7 1PY 0.43484 -0.07837 -0.59019 -0.25324 -0.03829 8 1PZ 0.17203 0.03894 -0.29121 0.00324 -0.01726 9 3 C 1S 0.00155 -0.01792 0.00453 0.00184 -0.03820 10 1PX -0.00325 0.01595 0.00123 0.01248 0.02458 11 1PY 0.00269 0.01591 -0.00100 0.02566 0.01274 12 1PZ -0.00649 -0.00476 -0.02133 0.02002 -0.00722 13 4 C 1S 0.31988 0.18841 0.34962 -0.31519 -0.00257 14 1PX -0.18722 0.74411 -0.34256 0.41005 0.01458 15 1PY -0.34617 -0.33979 -0.18497 0.24484 0.00966 16 1PZ 0.32021 0.41186 0.29110 -0.08277 0.00294 17 5 H 1S 0.03602 0.02282 0.02903 -0.02835 0.01299 18 6 H 1S -0.00379 0.00383 -0.00283 0.00490 0.53718 19 7 C 1S -0.01524 -0.04211 0.01462 -0.00538 -0.01489 20 1PX 0.00748 0.04167 -0.00606 0.00965 0.00568 21 1PY -0.00454 -0.05757 0.01063 -0.01545 0.01754 22 1PZ -0.00963 0.00616 0.01345 0.00514 -0.01281 23 8 C 1S -0.00144 0.00856 -0.00095 0.00771 0.23762 24 1PX 0.00041 -0.00687 -0.00745 -0.01644 -0.37884 25 1PY 0.00247 0.03094 -0.01127 -0.00237 0.11129 26 1PZ 0.00411 0.02131 -0.01335 -0.00035 0.17446 27 9 S 1S -0.00781 0.03394 0.00066 0.01809 0.06620 28 1PX 0.00680 -0.02674 0.01769 -0.00826 0.26106 29 1PY 0.02455 -0.02320 -0.02536 -0.03909 -0.05924 30 1PZ 0.00844 -0.01311 -0.00580 -0.00472 0.26286 31 1D 0 -0.00105 -0.01367 0.00184 -0.00257 0.06094 32 1D+1 -0.00002 -0.01452 0.00363 -0.00836 0.08323 33 1D-1 0.01750 -0.01076 -0.02715 -0.01851 0.01312 34 1D+2 -0.00967 0.01267 0.00735 0.01354 0.02204 35 1D-2 0.00534 -0.00572 -0.00622 -0.00688 0.02221 36 10 O 1S -0.00547 0.01822 -0.00303 0.01284 0.01394 37 1PX -0.00498 0.07081 -0.02517 0.03172 -0.01368 38 1PY -0.00100 0.03239 0.00208 0.01097 0.02382 39 1PZ -0.02476 0.07901 -0.00356 0.04032 -0.02151 40 11 C 1S 0.00347 0.00580 -0.00357 0.00017 0.01759 41 1PX -0.00721 -0.03093 0.01017 -0.00692 -0.02147 42 1PY -0.00150 -0.01320 0.00390 -0.00421 -0.00260 43 1PZ 0.00116 -0.02451 0.00618 -0.01012 0.01307 44 12 C 1S 0.01429 -0.01023 -0.01858 -0.01299 -0.01576 45 1PX -0.03192 0.00329 0.04801 0.01932 0.03413 46 1PY -0.00481 -0.02288 0.01428 -0.00527 -0.00247 47 1PZ -0.03546 -0.01524 0.05987 0.01622 -0.00601 48 13 H 1S -0.00121 -0.01191 0.00268 -0.00299 0.00498 49 14 H 1S -0.00126 0.00434 0.00060 0.00193 -0.00842 50 15 H 1S -0.00349 0.00616 0.00402 0.00533 0.05277 51 16 H 1S 0.00224 0.00004 -0.00303 -0.00237 -0.01969 52 17 H 1S -0.01640 -0.00952 -0.00245 0.01246 0.04376 53 18 H 1S 0.58185 -0.22771 0.13367 0.74376 -0.01811 54 19 O 1S 0.00987 -0.01047 -0.01018 -0.01196 0.00808 55 1PX 0.00092 0.02427 -0.01652 0.00773 -0.09584 56 1PY 0.01764 -0.01575 -0.02161 -0.01708 0.02858 57 1PZ 0.02405 -0.01198 -0.02943 -0.02279 -0.09201 6 7 8 9 10 6 1PX 1.08973 7 1PY 0.01682 1.06046 8 1PZ 0.02609 -0.05200 1.13004 9 3 C 1S 0.01040 -0.01904 0.02173 1.10020 10 1PX -0.07108 0.01126 -0.03966 0.09158 0.81677 11 1PY -0.00578 -0.02390 -0.02515 0.06474 -0.02173 12 1PZ -0.02727 -0.02836 -0.04281 -0.01400 -0.08203 13 4 C 1S -0.00260 -0.01090 0.00671 0.23392 -0.10703 14 1PX -0.04843 0.03255 -0.02854 0.08745 0.12905 15 1PY 0.01036 0.02190 0.02243 -0.15158 0.03967 16 1PZ -0.02165 -0.01310 0.00014 -0.41270 0.18857 17 5 H 1S -0.00003 0.00511 0.00084 0.55243 0.26438 18 6 H 1S -0.28839 -0.54074 0.53672 0.01372 -0.00248 19 7 C 1S -0.02662 0.00128 0.01867 0.24066 0.26974 20 1PX 0.01128 -0.01111 -0.00270 -0.26262 -0.16340 21 1PY 0.02784 0.00239 -0.03107 0.34736 0.38364 22 1PZ -0.02915 0.00617 0.01404 -0.04105 -0.01535 23 8 C 1S 0.41780 -0.12983 -0.18726 -0.00990 -0.02218 24 1PX -0.47877 0.20468 0.29985 -0.01030 0.00593 25 1PY 0.19964 0.03338 -0.05189 -0.01057 -0.02642 26 1PZ 0.32757 -0.07798 0.00437 0.00853 0.01751 27 9 S 1S -0.10732 0.01145 -0.14577 0.04105 -0.07614 28 1PX -0.28311 0.03813 -0.44856 0.00561 0.05050 29 1PY 0.09072 0.07781 0.10590 0.03730 -0.00770 30 1PZ -0.36918 0.03993 -0.35068 -0.01321 -0.04220 31 1D 0 -0.10869 0.00658 -0.07619 -0.01049 0.01559 32 1D+1 -0.09430 0.01857 -0.13974 -0.00698 0.01097 33 1D-1 -0.01938 0.04938 -0.02006 0.00614 -0.03282 34 1D+2 -0.01041 -0.00502 -0.05663 0.00749 -0.03386 35 1D-2 -0.03617 0.02206 -0.03612 0.00234 0.01111 36 10 O 1S -0.03408 -0.00736 -0.01846 0.07378 -0.24939 37 1PX 0.01272 0.01008 0.00828 0.32773 -0.55013 38 1PY -0.02825 0.01491 -0.06254 0.08623 -0.19589 39 1PZ 0.02007 -0.00527 0.04562 0.17581 -0.36439 40 11 C 1S 0.03193 -0.00851 -0.01430 -0.01917 -0.00937 41 1PX -0.03654 0.01075 0.01366 0.01497 0.02498 42 1PY 0.00173 -0.00048 0.00002 -0.03500 0.00468 43 1PZ 0.02557 -0.00939 -0.01156 -0.00845 0.02009 44 12 C 1S -0.01245 0.01700 -0.00674 0.01741 0.02266 45 1PX 0.01565 -0.01374 -0.03372 -0.01000 -0.00799 46 1PY -0.03721 0.00167 -0.00748 0.02095 0.03499 47 1PZ -0.02169 -0.00449 -0.02943 -0.01034 -0.00083 48 13 H 1S 0.00505 -0.00049 -0.00485 0.05585 0.04936 49 14 H 1S -0.01351 0.00259 0.00874 -0.02087 -0.01543 50 15 H 1S 0.07239 -0.02998 -0.02768 0.00485 0.00095 51 16 H 1S -0.02394 0.00883 0.01032 -0.00750 -0.00851 52 17 H 1S 0.00879 0.07460 0.02997 -0.02252 0.01324 53 18 H 1S -0.00111 -0.02730 -0.01694 0.04393 -0.01327 54 19 O 1S -0.01209 0.01693 -0.00247 0.00094 0.00193 55 1PX 0.10907 -0.01777 0.15972 0.00189 -0.03653 56 1PY -0.03972 0.01691 -0.00693 -0.00001 -0.02364 57 1PZ 0.12048 0.00542 0.12917 -0.01170 0.05185 11 12 13 14 15 11 1PY 0.97642 12 1PZ -0.07713 0.95006 13 4 C 1S 0.15133 0.42363 1.12911 14 1PX 0.05673 0.19617 0.01872 1.03395 15 1PY -0.00013 -0.22229 0.06715 0.00361 1.07395 16 1PZ -0.24470 -0.56560 -0.01083 0.01147 0.01817 17 5 H 1S 0.56350 -0.50957 -0.01965 -0.00911 0.01161 18 6 H 1S -0.00161 0.00417 0.03753 -0.02537 -0.03148 19 7 C 1S -0.38219 0.03272 -0.01073 0.00015 0.00929 20 1PX 0.37862 -0.00501 0.00985 0.00580 -0.01214 21 1PY -0.40470 0.05991 -0.01213 0.01787 0.00636 22 1PZ 0.07595 0.10856 0.00424 0.02749 -0.02316 23 8 C 1S 0.01771 -0.01005 -0.01416 -0.04760 0.02036 24 1PX 0.02708 -0.00621 0.00388 0.06435 -0.02077 25 1PY 0.01545 -0.00190 -0.01032 -0.02671 0.01057 26 1PZ -0.02443 0.00673 -0.00229 -0.03701 0.01103 27 9 S 1S -0.02242 -0.04563 0.00045 0.01199 -0.00372 28 1PX 0.03883 0.01300 -0.01455 0.08343 -0.01261 29 1PY 0.00366 -0.01968 -0.00785 -0.07307 0.01267 30 1PZ -0.03478 0.00333 -0.00566 0.08168 -0.00881 31 1D 0 0.00464 0.00610 0.00566 0.02722 -0.00658 32 1D+1 0.00872 0.00547 -0.00533 0.02233 -0.00239 33 1D-1 -0.01842 -0.01013 -0.00422 -0.00526 0.00620 34 1D+2 -0.01887 -0.01119 0.00888 0.02247 -0.00645 35 1D-2 0.00575 0.00339 -0.00645 0.01049 0.00081 36 10 O 1S -0.09529 -0.10657 0.00867 0.03898 -0.00579 37 1PX -0.28011 -0.30246 0.01606 0.00709 0.00591 38 1PY 0.07710 -0.06376 -0.03121 -0.01100 0.00902 39 1PZ -0.12150 -0.01436 -0.06324 -0.03378 0.03053 40 11 C 1S 0.00345 0.00856 0.01544 -0.00213 -0.00804 41 1PX -0.02294 0.00646 -0.03699 -0.01090 0.01941 42 1PY 0.02056 0.00010 -0.01325 -0.01941 0.01076 43 1PZ 0.01743 0.00054 -0.02209 -0.02773 0.01538 44 12 C 1S -0.02750 0.00434 0.00207 0.01002 -0.00280 45 1PX 0.01512 -0.00113 -0.00439 -0.02211 0.00620 46 1PY -0.03113 0.00519 0.00189 0.00494 -0.00271 47 1PZ 0.01191 0.00103 -0.00533 -0.01380 0.00473 48 13 H 1S -0.06356 0.00038 -0.00673 0.00129 0.00455 49 14 H 1S 0.02245 -0.00192 0.00380 0.00149 -0.00344 50 15 H 1S -0.00723 0.00049 -0.00112 -0.01528 0.00460 51 16 H 1S 0.01231 -0.00230 -0.00086 0.00532 -0.00097 52 17 H 1S -0.00187 -0.01859 0.58244 0.10996 0.76100 53 18 H 1S 0.02706 0.07541 -0.01598 0.01192 0.01500 54 19 O 1S -0.00103 0.00244 -0.00217 -0.00835 0.00248 55 1PX -0.01848 -0.01055 0.00442 -0.04123 0.00758 56 1PY -0.01244 0.00435 -0.00398 -0.00541 0.00441 57 1PZ 0.02177 0.01644 0.00007 -0.05613 0.00958 16 17 18 19 20 16 1PZ 1.01314 17 5 H 1S 0.02687 0.85107 18 6 H 1S 0.02643 0.00806 0.82108 19 7 C 1S 0.02198 -0.01624 0.03865 1.10901 20 1PX -0.02616 0.02105 -0.01967 -0.02339 0.97873 21 1PY 0.03260 -0.02164 -0.03720 0.01159 0.00459 22 1PZ -0.00109 -0.00322 0.03229 0.00960 0.00790 23 8 C 1S -0.01165 0.03596 0.00204 0.27932 -0.16005 24 1PX 0.03135 0.02151 -0.00205 0.17069 0.04111 25 1PY 0.00057 0.03491 -0.00590 0.31957 -0.13443 26 1PZ -0.00976 -0.03590 0.01065 -0.30146 0.20973 27 9 S 1S -0.00239 0.01533 -0.00068 -0.00841 0.00363 28 1PX 0.03383 0.07027 -0.03154 -0.02588 0.01863 29 1PY -0.00031 0.05165 -0.02444 0.00676 -0.01818 30 1PZ 0.03644 -0.05246 0.01813 0.00262 0.01352 31 1D 0 -0.00348 -0.00840 0.01338 -0.00215 0.00503 32 1D+1 0.01022 0.00001 -0.01556 -0.00088 0.00211 33 1D-1 0.00712 -0.01732 -0.02341 0.00549 -0.00301 34 1D+2 -0.01294 -0.01798 -0.01250 -0.00868 0.00713 35 1D-2 0.01045 0.02073 -0.00616 -0.00889 0.00825 36 10 O 1S -0.00549 -0.01084 0.01125 0.01043 0.00283 37 1PX -0.01476 -0.01468 -0.01004 -0.04709 0.02907 38 1PY 0.03923 0.00434 -0.03388 0.05065 -0.02409 39 1PZ 0.07989 -0.00398 0.03232 0.00134 0.00468 40 11 C 1S -0.02544 -0.00866 -0.00522 0.33601 0.42339 41 1PX 0.05631 0.00730 0.00488 -0.44969 -0.18837 42 1PY 0.01612 0.00647 0.00044 0.04000 0.22881 43 1PZ 0.02691 -0.00341 -0.00580 0.27455 0.62803 44 12 C 1S 0.00243 -0.00670 -0.01016 -0.01144 0.00226 45 1PX -0.00690 0.00294 -0.00133 -0.00698 0.00413 46 1PY 0.00187 -0.00811 -0.01412 -0.02213 0.01788 47 1PZ -0.00456 0.00494 0.00080 0.01897 -0.00990 48 13 H 1S 0.01275 0.00194 -0.00231 -0.00581 -0.00644 49 14 H 1S -0.00533 0.01900 0.00852 -0.00921 -0.01597 50 15 H 1S -0.00463 -0.00337 0.00721 -0.01609 0.00651 51 16 H 1S 0.00250 0.00924 0.01719 0.05397 -0.02329 52 17 H 1S 0.16534 -0.00729 -0.00972 0.02751 -0.02896 53 18 H 1S -0.01281 -0.01429 -0.01278 0.00303 -0.00070 54 19 O 1S 0.00432 0.00209 -0.00027 0.00331 -0.00318 55 1PX -0.01506 -0.02891 0.01670 0.01190 -0.01240 56 1PY 0.01426 -0.02284 0.01322 0.01180 -0.00787 57 1PZ -0.01323 0.02358 -0.01416 0.00687 -0.01015 21 22 23 24 25 21 1PY 0.97778 22 1PZ 0.00834 0.98160 23 8 C 1S -0.32446 0.30262 1.08587 24 1PX -0.17077 0.23316 0.00739 0.92593 25 1PY -0.22669 0.36642 0.00488 0.00833 0.95255 26 1PZ 0.38904 -0.13428 -0.00910 0.02575 0.00380 27 9 S 1S -0.01235 -0.00261 0.01136 -0.00781 0.01250 28 1PX -0.03119 -0.00368 0.01275 -0.02772 0.00021 29 1PY 0.00494 -0.01077 0.00018 0.00951 0.01003 30 1PZ 0.02415 0.01648 -0.01769 0.02781 -0.01026 31 1D 0 0.00016 0.00387 -0.01342 0.01967 -0.00773 32 1D+1 0.00822 -0.00119 0.00296 -0.01517 -0.00134 33 1D-1 0.01187 0.00185 -0.00761 0.01189 -0.00389 34 1D+2 -0.01165 0.00075 0.01243 -0.02200 0.00664 35 1D-2 -0.00893 0.00071 -0.00568 0.01197 -0.00145 36 10 O 1S 0.02815 0.01215 -0.00983 0.00928 -0.00638 37 1PX -0.05652 -0.00397 -0.01246 0.02200 0.00064 38 1PY 0.06307 0.00666 0.01483 -0.01880 0.00702 39 1PZ 0.00995 0.00418 -0.02379 0.01963 -0.01384 40 11 C 1S -0.04174 -0.25451 -0.01074 -0.00627 -0.00718 41 1PX 0.23181 0.62745 0.01533 0.00002 0.01898 42 1PY 0.29772 0.24498 0.02092 -0.00115 0.01630 43 1PZ 0.23891 0.39357 -0.01399 -0.00430 -0.01530 44 12 C 1S 0.01331 -0.00976 0.33657 0.22183 -0.42958 45 1PX 0.00157 0.00148 -0.23674 0.20757 0.46124 46 1PY 0.02120 -0.02090 0.46205 0.45955 -0.26160 47 1PZ -0.00633 0.01789 -0.11376 0.23616 0.40099 48 13 H 1S -0.01559 0.01042 -0.01685 -0.01096 -0.01565 49 14 H 1S 0.01456 -0.00289 0.05440 0.03092 0.05054 50 15 H 1S 0.01908 -0.01536 -0.01016 0.01443 0.00903 51 16 H 1S -0.05605 0.04917 -0.00770 -0.02321 0.00229 52 17 H 1S 0.03025 -0.00818 0.00664 -0.00371 0.00630 53 18 H 1S 0.00183 0.00429 0.02522 -0.03737 0.00740 54 19 O 1S 0.00617 0.00054 -0.00443 0.00525 -0.00120 55 1PX 0.01341 -0.00010 -0.01641 0.01442 -0.00983 56 1PY 0.02311 0.00370 -0.01950 0.01810 -0.01207 57 1PZ 0.00448 -0.00264 -0.00207 0.00339 0.00134 26 27 28 29 30 26 1PZ 0.94798 27 9 S 1S 0.01802 1.85371 28 1PX -0.03989 -0.28161 1.03373 29 1PY 0.01240 0.14134 -0.12081 0.76809 30 1PZ 0.00119 0.10225 0.00629 -0.00760 0.80305 31 1D 0 -0.00844 0.00512 0.02895 0.01669 0.01688 32 1D+1 -0.00567 -0.04020 0.03663 -0.04947 0.07983 33 1D-1 -0.00226 -0.02966 0.01884 -0.12651 -0.07381 34 1D+2 0.00180 0.07211 -0.06000 0.10676 0.07592 35 1D-2 -0.00456 -0.07057 0.04440 0.01108 -0.03299 36 10 O 1S 0.00234 0.00610 0.13880 0.15335 -0.13764 37 1PX 0.01100 -0.06748 -0.02358 -0.27328 0.14191 38 1PY 0.00999 -0.15447 -0.40270 -0.18193 0.36177 39 1PZ 0.00196 0.03076 0.31233 0.32206 -0.06160 40 11 C 1S 0.00751 0.00482 0.00286 -0.00214 0.00189 41 1PX -0.00845 -0.00161 -0.01165 0.00034 0.00286 42 1PY -0.00704 0.00585 -0.00285 -0.00510 0.00494 43 1PZ 0.01441 0.01131 -0.00205 -0.00407 0.00549 44 12 C 1S 0.10600 0.00322 0.01256 -0.00123 0.01593 45 1PX 0.23739 0.00049 0.04425 -0.01274 0.02514 46 1PY 0.39868 0.00475 0.05174 -0.01334 0.05223 47 1PZ 0.55765 0.00272 0.07104 -0.01786 0.05343 48 13 H 1S 0.01682 -0.00253 -0.00535 0.00363 -0.00037 49 14 H 1S -0.05003 0.00049 0.00066 -0.00136 -0.00032 50 15 H 1S -0.01955 0.00182 -0.00349 0.00024 -0.00852 51 16 H 1S 0.00922 0.00012 0.00468 -0.00010 0.00161 52 17 H 1S 0.00345 0.00474 -0.00020 0.00772 0.01005 53 18 H 1S 0.00779 0.01434 0.02801 -0.01577 0.02216 54 19 O 1S -0.00049 0.07823 0.02265 -0.30737 -0.18178 55 1PX 0.00005 0.09572 0.42981 0.09458 -0.00627 56 1PY -0.01158 0.20398 0.20823 -0.43372 -0.58263 57 1PZ -0.00081 0.10854 0.05026 -0.55667 0.17704 31 32 33 34 35 31 1D 0 0.06488 32 1D+1 0.02998 0.05171 33 1D-1 0.02661 0.02402 0.06995 34 1D+2 0.04729 0.00170 -0.01426 0.08309 35 1D-2 -0.01340 0.02966 -0.00947 -0.03484 0.09435 36 10 O 1S -0.00788 -0.00180 -0.03889 -0.04082 0.03545 37 1PX 0.03645 -0.00987 0.04717 0.13545 -0.02895 38 1PY 0.02578 0.08900 0.15119 -0.02844 -0.15872 39 1PZ -0.13146 0.00153 -0.00291 -0.15010 0.16006 40 11 C 1S -0.00069 0.00044 0.00013 0.00328 -0.00004 41 1PX 0.00074 -0.00252 0.00361 0.00030 -0.00094 42 1PY 0.00016 -0.00232 0.00231 0.00517 0.00020 43 1PZ -0.00062 -0.00224 0.00350 0.00786 0.00022 44 12 C 1S 0.00479 0.00365 0.00457 -0.00182 0.00260 45 1PX 0.00729 0.00893 -0.00022 0.00057 0.00441 46 1PY 0.01568 0.00989 0.00789 -0.00592 0.00786 47 1PZ 0.01666 0.01258 0.00600 -0.00355 0.00995 48 13 H 1S -0.00066 0.00097 0.00128 -0.00265 -0.00185 49 14 H 1S 0.00037 -0.00141 -0.00056 0.00089 0.00068 50 15 H 1S -0.00426 0.00067 -0.00320 0.00314 -0.00282 51 16 H 1S 0.00127 -0.00020 0.00097 -0.00053 0.00135 52 17 H 1S -0.00153 0.00022 0.00731 -0.00140 0.00183 53 18 H 1S 0.00560 0.00497 -0.00600 0.00854 0.00005 54 19 O 1S -0.01118 0.00054 0.05275 -0.05341 0.00353 55 1PX -0.01732 -0.18186 -0.02023 0.05869 -0.32998 56 1PY 0.09340 0.05529 0.26121 -0.09412 -0.00563 57 1PZ -0.25915 -0.06765 -0.06800 -0.25038 0.04654 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX -0.11770 1.42525 38 1PY 0.07164 -0.21876 1.61752 39 1PZ -0.17999 -0.14542 0.12682 1.64922 40 11 C 1S 0.00489 0.01923 -0.00080 0.01148 1.12114 41 1PX 0.00635 0.02855 -0.01004 0.01099 0.05942 42 1PY 0.01181 0.04967 -0.00995 0.02400 -0.00403 43 1PZ 0.01921 0.08578 -0.01820 0.03866 -0.03467 44 12 C 1S 0.00336 -0.00009 0.00295 0.00330 -0.01604 45 1PX 0.00055 -0.00061 -0.00369 -0.00553 -0.01399 46 1PY 0.00821 0.00091 -0.00162 0.00477 -0.00118 47 1PZ 0.00393 0.00100 -0.00552 -0.00481 0.00795 48 13 H 1S 0.00081 -0.01421 0.00892 -0.00331 0.55401 49 14 H 1S -0.00015 0.00598 -0.00452 0.00147 0.55702 50 15 H 1S -0.00167 -0.00321 0.00366 -0.00333 0.00023 51 16 H 1S -0.00078 0.00085 -0.00156 -0.00118 0.00639 52 17 H 1S 0.01037 0.02732 0.00597 0.03004 -0.00295 53 18 H 1S 0.00619 0.00415 -0.00087 -0.00244 0.00388 54 19 O 1S 0.01447 -0.03208 0.02763 0.05290 -0.00077 55 1PX -0.06469 -0.00097 0.16025 -0.12495 -0.00032 56 1PY -0.03681 -0.01464 0.18941 0.00918 -0.00111 57 1PZ 0.08436 -0.07192 -0.06946 0.10329 -0.00376 41 42 43 44 45 41 1PX 1.03337 42 1PY -0.02610 1.12302 43 1PZ 0.00162 -0.05311 1.03424 44 12 C 1S -0.00645 0.01295 -0.00582 1.12039 45 1PX -0.06995 -0.04125 -0.09157 0.03167 1.10699 46 1PY -0.04839 -0.05210 -0.07936 -0.05605 0.02072 47 1PZ -0.08415 -0.08744 -0.13296 0.01804 -0.05281 48 13 H 1S 0.47801 -0.64880 0.06856 0.00114 0.00581 49 14 H 1S 0.23386 0.58169 -0.51018 0.00571 0.00527 50 15 H 1S -0.00083 -0.00707 0.00784 0.55475 0.69476 51 16 H 1S 0.00327 -0.00366 0.00132 0.55683 -0.32752 52 17 H 1S 0.00905 0.00203 0.00510 0.00373 -0.00583 53 18 H 1S -0.00720 -0.00211 -0.00278 -0.00295 0.01198 54 19 O 1S 0.00083 -0.00099 -0.00123 0.00123 0.00099 55 1PX 0.00934 0.00659 0.00976 -0.00321 -0.01033 56 1PY 0.00693 0.00299 0.00416 0.00502 0.00784 57 1PZ -0.00183 -0.00774 -0.01155 -0.00521 -0.00975 46 47 48 49 50 46 1PY 1.04191 47 1PZ -0.01404 1.09080 48 13 H 1S 0.00734 -0.00624 0.83930 49 14 H 1S -0.00200 -0.00139 0.00362 0.84308 50 15 H 1S -0.21472 -0.35154 0.03325 -0.00187 0.83723 51 16 H 1S -0.52072 0.52334 -0.00226 0.00691 0.00719 52 17 H 1S 0.00042 -0.00640 0.00679 -0.00255 0.00060 53 18 H 1S 0.00276 0.01220 -0.00037 0.00020 0.00587 54 19 O 1S 0.00423 0.00336 0.00117 -0.00037 -0.00096 55 1PX -0.00858 -0.01503 0.00252 -0.00022 0.00017 56 1PY 0.01782 0.01726 0.00302 -0.00095 -0.00483 57 1PZ -0.01578 -0.01750 0.00288 -0.00066 0.00146 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S -0.00003 0.83581 53 18 H 1S -0.00204 -0.00796 0.85033 54 19 O 1S 0.00036 0.00255 -0.00313 1.88302 55 1PX -0.00053 0.00213 -0.01207 0.00457 1.73936 56 1PY -0.00005 0.00601 -0.00575 -0.23645 -0.06480 57 1PZ 0.00053 0.00030 -0.01721 -0.13559 0.00827 56 57 56 1PY 1.41156 57 1PZ -0.15225 1.61879 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX 0.00000 0.99175 3 1PY 0.00000 0.00000 0.94890 4 1PZ 0.00000 0.00000 0.00000 1.04549 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13437 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08973 7 1PY 0.00000 1.06046 8 1PZ 0.00000 0.00000 1.13004 9 3 C 1S 0.00000 0.00000 0.00000 1.10020 10 1PX 0.00000 0.00000 0.00000 0.00000 0.81677 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97642 12 1PZ 0.00000 0.95006 13 4 C 1S 0.00000 0.00000 1.12911 14 1PX 0.00000 0.00000 0.00000 1.03395 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07395 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01314 17 5 H 1S 0.00000 0.85107 18 6 H 1S 0.00000 0.00000 0.82108 19 7 C 1S 0.00000 0.00000 0.00000 1.10901 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97873 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97778 22 1PZ 0.00000 0.98160 23 8 C 1S 0.00000 0.00000 1.08587 24 1PX 0.00000 0.00000 0.00000 0.92593 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95255 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94798 27 9 S 1S 0.00000 1.85371 28 1PX 0.00000 0.00000 1.03373 29 1PY 0.00000 0.00000 0.00000 0.76809 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.80305 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1D 0 0.06488 32 1D+1 0.00000 0.05171 33 1D-1 0.00000 0.00000 0.06995 34 1D+2 0.00000 0.00000 0.00000 0.08309 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.09435 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX 0.00000 1.42525 38 1PY 0.00000 0.00000 1.61752 39 1PZ 0.00000 0.00000 0.00000 1.64922 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.12114 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 1.03337 42 1PY 0.00000 1.12302 43 1PZ 0.00000 0.00000 1.03424 44 12 C 1S 0.00000 0.00000 0.00000 1.12039 45 1PX 0.00000 0.00000 0.00000 0.00000 1.10699 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.04191 47 1PZ 0.00000 1.09080 48 13 H 1S 0.00000 0.00000 0.83930 49 14 H 1S 0.00000 0.00000 0.00000 0.84308 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83723 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S 0.00000 0.83581 53 18 H 1S 0.00000 0.00000 0.85033 54 19 O 1S 0.00000 0.00000 0.00000 1.88302 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73936 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41156 57 1PZ 0.00000 1.61879 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99175 3 1PY 0.94890 4 1PZ 1.04549 5 2 C 1S 1.13437 6 1PX 1.08973 7 1PY 1.06046 8 1PZ 1.13004 9 3 C 1S 1.10020 10 1PX 0.81677 11 1PY 0.97642 12 1PZ 0.95006 13 4 C 1S 1.12911 14 1PX 1.03395 15 1PY 1.07395 16 1PZ 1.01314 17 5 H 1S 0.85107 18 6 H 1S 0.82108 19 7 C 1S 1.10901 20 1PX 0.97873 21 1PY 0.97778 22 1PZ 0.98160 23 8 C 1S 1.08587 24 1PX 0.92593 25 1PY 0.95255 26 1PZ 0.94798 27 9 S 1S 1.85371 28 1PX 1.03373 29 1PY 0.76809 30 1PZ 0.80305 31 1D 0 0.06488 32 1D+1 0.05171 33 1D-1 0.06995 34 1D+2 0.08309 35 1D-2 0.09435 36 10 O 1S 1.88041 37 1PX 1.42525 38 1PY 1.61752 39 1PZ 1.64922 40 11 C 1S 1.12114 41 1PX 1.03337 42 1PY 1.12302 43 1PZ 1.03424 44 12 C 1S 1.12039 45 1PX 1.10699 46 1PY 1.04191 47 1PZ 1.09080 48 13 H 1S 0.83930 49 14 H 1S 0.84308 50 15 H 1S 0.83723 51 16 H 1S 0.83919 52 17 H 1S 0.83581 53 18 H 1S 0.85033 54 19 O 1S 1.88302 55 1PX 1.73936 56 1PY 1.41156 57 1PZ 1.61879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414606 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250157 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851074 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821080 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047120 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.912320 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822578 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311775 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360084 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652731 Mulliken charges: 1 1 C -0.095697 2 C -0.414606 3 C 0.156551 4 C -0.250157 5 H 0.148926 6 H 0.178920 7 C -0.047120 8 C 0.087680 9 S 1.177422 10 O -0.572396 11 C -0.311775 12 C -0.360084 13 H 0.160704 14 H 0.156916 15 H 0.162768 16 H 0.160813 17 H 0.164194 18 H 0.149671 19 O -0.652731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053974 2 C -0.235686 3 C 0.305476 4 C -0.085963 7 C -0.047120 8 C 0.087680 9 S 1.177422 10 O -0.572396 11 C 0.005846 12 C -0.036504 19 O -0.652731 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7562 Y= 1.5138 Z= 3.5022 Tot= 3.8895 N-N= 3.528267696354D+02 E-N=-6.337256813185D+02 KE=-3.453663446312D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173087 -0.998815 2 O -1.112659 -0.981498 3 O -1.038909 -0.956344 4 O -1.012029 -1.000961 5 O -0.983482 -0.946037 6 O -0.903097 -0.878574 7 O -0.865725 -0.847377 8 O -0.798877 -0.728257 9 O -0.781776 -0.749486 10 O -0.711302 -0.715801 11 O -0.645867 -0.621749 12 O -0.637443 -0.551003 13 O -0.613030 -0.595399 14 O -0.597670 -0.544826 15 O -0.556911 -0.514844 16 O -0.547792 -0.455868 17 O -0.527852 -0.491487 18 O -0.519106 -0.510235 19 O -0.504809 -0.471575 20 O -0.494275 -0.421078 21 O -0.472670 -0.400593 22 O -0.467087 -0.398308 23 O -0.452899 -0.421656 24 O -0.433331 -0.421731 25 O -0.409216 -0.345633 26 O -0.397241 -0.289680 27 O -0.387878 -0.366407 28 O -0.360096 -0.364145 29 O -0.321856 -0.278952 30 V -0.008860 -0.212872 31 V -0.001723 -0.250385 32 V 0.017881 -0.189963 33 V 0.034460 -0.194929 34 V 0.041620 -0.142591 35 V 0.063329 -0.236787 36 V 0.113758 -0.216512 37 V 0.116527 -0.147313 38 V 0.126977 -0.230008 39 V 0.135473 -0.201788 40 V 0.136039 -0.215789 41 V 0.148337 -0.241103 42 V 0.183326 -0.237995 43 V 0.188813 -0.256883 44 V 0.201558 -0.213088 45 V 0.202659 -0.185803 46 V 0.203842 -0.173080 47 V 0.204274 -0.194897 48 V 0.206952 -0.169183 49 V 0.209803 -0.164225 50 V 0.211838 -0.215124 51 V 0.213484 -0.223886 52 V 0.221160 -0.246276 53 V 0.223843 -0.241910 54 V 0.228173 -0.129179 55 V 0.232247 -0.122738 56 V 0.235156 -0.246440 57 V 0.267653 -0.036077 Total kinetic energy from orbitals=-3.453663446312D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||# opt freq pm6 geom=connectivity gfprint integral=grid=ultrafine pop=full||Site A EXO product pm6 optimisation ex 3 jjr115||0,1|C,0.59 13138934,-0.102193088,1.654499952|C,0.3701787766,0.9352966611,0.604127 5327|C,-0.4394191369,-1.4985613824,-0.0191272348|C,0.1619401703,-1.340 2033721,1.3617405713|H,-0.7507367958,-2.5314949783,-0.27344479|H,0.720 0991997,1.9435811952,0.8884029134|C,-1.5331210651,-0.4491412558,-0.201 5026829|C,-1.0694127102,0.9166348346,0.1491139303|S,1.3277066742,0.317 9395712,-0.8903403764|O,0.6153739628,-1.226074829,-0.9671222251|C,-2.7 538785227,-0.7670302374,-0.6333326761|C,-1.8128401838,2.0229081888,0.0 683449321|H,-3.5433739773,-0.0407306936,-0.7747238321|H,-3.0538882219, -1.7735153567,-0.889556212|H,-2.8378726887,2.0275119523,-0.273944533|H ,-1.4487799701,3.0075459149,0.3215510744|H,0.2333179221,-2.2046720987, 2.0042611661|H,1.070365557,0.1899925521,2.5808666537|O,0.9289328963,1. 1411281418,-2.0230403733||Version=EM64W-G09RevD.01|State=1-A|HF=-0.032 3589|RMSD=5.704e-009|RMSF=7.601e-006|Dipole=0.0141225,0.0075093,1.5301 737|PG=C01 [X(C8H8O2S1)]||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 23 12:20:00 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.chk" ----------------------------------------------- Site A EXO product pm6 optimisation ex 3 jjr115 ----------------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.5913138934,-0.102193088,1.654499952 C,0,0.3701787766,0.9352966611,0.6041275327 C,0,-0.4394191369,-1.4985613824,-0.0191272348 C,0,0.1619401703,-1.3402033721,1.3617405713 H,0,-0.7507367958,-2.5314949783,-0.27344479 H,0,0.7200991997,1.9435811952,0.8884029134 C,0,-1.5331210651,-0.4491412558,-0.2015026829 C,0,-1.0694127102,0.9166348346,0.1491139303 S,0,1.3277066742,0.3179395712,-0.8903403764 O,0,0.6153739628,-1.226074829,-0.9671222251 C,0,-2.7538785227,-0.7670302374,-0.6333326761 C,0,-1.8128401838,2.0229081888,0.0683449321 H,0,-3.5433739773,-0.0407306936,-0.7747238321 H,0,-3.0538882219,-1.7735153567,-0.889556212 H,0,-2.8378726887,2.0275119523,-0.273944533 H,0,-1.4487799701,3.0075459149,0.3215510744 H,0,0.2333179221,-2.2046720987,2.0042611661 H,0,1.070365557,0.1899925521,2.5808666537 O,0,0.9289328963,1.1411281418,-2.0230403733 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3427 calculate D2E/DX2 analytically ! ! R3 R(1,18) 1.0831 calculate D2E/DX2 analytically ! ! R4 R(2,6) 1.1045 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.5099 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.8792 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5144 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.1084 calculate D2E/DX2 analytically ! ! R9 R(3,7) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.4441 calculate D2E/DX2 analytically ! ! R11 R(4,17) 1.0795 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.4844 calculate D2E/DX2 analytically ! ! R13 R(7,11) 1.3333 calculate D2E/DX2 analytically ! ! R14 R(8,12) 1.3353 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.7021 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4559 calculate D2E/DX2 analytically ! ! R17 R(11,13) 1.082 calculate D2E/DX2 analytically ! ! R18 R(11,14) 1.081 calculate D2E/DX2 analytically ! ! R19 R(12,15) 1.0807 calculate D2E/DX2 analytically ! ! R20 R(12,16) 1.0799 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 116.1052 calculate D2E/DX2 analytically ! ! A2 A(2,1,18) 118.6751 calculate D2E/DX2 analytically ! ! A3 A(4,1,18) 125.2186 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 113.98 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 110.1621 calculate D2E/DX2 analytically ! ! A6 A(1,2,9) 104.8187 calculate D2E/DX2 analytically ! ! A7 A(6,2,8) 113.0111 calculate D2E/DX2 analytically ! ! A8 A(6,2,9) 110.0696 calculate D2E/DX2 analytically ! ! A9 A(8,2,9) 104.0102 calculate D2E/DX2 analytically ! ! A10 A(4,3,5) 114.7202 calculate D2E/DX2 analytically ! ! A11 A(4,3,7) 108.7547 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 106.7855 calculate D2E/DX2 analytically ! ! A13 A(5,3,7) 114.3283 calculate D2E/DX2 analytically ! ! A14 A(5,3,10) 103.3187 calculate D2E/DX2 analytically ! ! A15 A(7,3,10) 108.369 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 114.9745 calculate D2E/DX2 analytically ! ! A17 A(1,4,17) 125.9787 calculate D2E/DX2 analytically ! ! A18 A(3,4,17) 119.0285 calculate D2E/DX2 analytically ! ! A19 A(3,7,8) 112.3623 calculate D2E/DX2 analytically ! ! A20 A(3,7,11) 122.0537 calculate D2E/DX2 analytically ! ! A21 A(8,7,11) 125.5838 calculate D2E/DX2 analytically ! ! A22 A(2,8,7) 112.3587 calculate D2E/DX2 analytically ! ! A23 A(2,8,12) 122.6025 calculate D2E/DX2 analytically ! ! A24 A(7,8,12) 125.0354 calculate D2E/DX2 analytically ! ! A25 A(2,9,10) 96.9288 calculate D2E/DX2 analytically ! ! A26 A(2,9,19) 107.062 calculate D2E/DX2 analytically ! ! A27 A(10,9,19) 111.2947 calculate D2E/DX2 analytically ! ! A28 A(3,10,9) 116.5648 calculate D2E/DX2 analytically ! ! A29 A(7,11,13) 123.389 calculate D2E/DX2 analytically ! ! A30 A(7,11,14) 123.5607 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 113.0465 calculate D2E/DX2 analytically ! ! A32 A(8,12,15) 123.4194 calculate D2E/DX2 analytically ! ! A33 A(8,12,16) 123.6091 calculate D2E/DX2 analytically ! ! A34 A(15,12,16) 112.9637 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,6) 178.9711 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,8) 50.7215 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,9) -60.6192 calculate D2E/DX2 analytically ! ! D4 D(18,1,2,6) -0.6708 calculate D2E/DX2 analytically ! ! D5 D(18,1,2,8) -128.9204 calculate D2E/DX2 analytically ! ! D6 D(18,1,2,9) 119.7389 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 2.0803 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,17) -179.5002 calculate D2E/DX2 analytically ! ! D9 D(18,1,4,3) -178.3042 calculate D2E/DX2 analytically ! ! D10 D(18,1,4,17) 0.1153 calculate D2E/DX2 analytically ! ! D11 D(1,2,8,7) -49.9942 calculate D2E/DX2 analytically ! ! D12 D(1,2,8,12) 130.6433 calculate D2E/DX2 analytically ! ! D13 D(6,2,8,7) -178.7731 calculate D2E/DX2 analytically ! ! D14 D(6,2,8,12) 1.8643 calculate D2E/DX2 analytically ! ! D15 D(9,2,8,7) 61.8713 calculate D2E/DX2 analytically ! ! D16 D(9,2,8,12) -117.4913 calculate D2E/DX2 analytically ! ! D17 D(1,2,9,10) 53.7448 calculate D2E/DX2 analytically ! ! D18 D(1,2,9,19) 168.578 calculate D2E/DX2 analytically ! ! D19 D(6,2,9,10) 176.7172 calculate D2E/DX2 analytically ! ! D20 D(6,2,9,19) -68.4496 calculate D2E/DX2 analytically ! ! D21 D(8,2,9,10) -61.9438 calculate D2E/DX2 analytically ! ! D22 D(8,2,9,19) 52.8894 calculate D2E/DX2 analytically ! ! D23 D(5,3,4,1) 177.3793 calculate D2E/DX2 analytically ! ! D24 D(5,3,4,17) -1.1579 calculate D2E/DX2 analytically ! ! D25 D(7,3,4,1) -53.1803 calculate D2E/DX2 analytically ! ! D26 D(7,3,4,17) 128.2824 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,1) 63.5658 calculate D2E/DX2 analytically ! ! D28 D(10,3,4,17) -114.9715 calculate D2E/DX2 analytically ! ! D29 D(4,3,7,8) 50.4192 calculate D2E/DX2 analytically ! ! D30 D(4,3,7,11) -129.7484 calculate D2E/DX2 analytically ! ! D31 D(5,3,7,8) -179.924 calculate D2E/DX2 analytically ! ! D32 D(5,3,7,11) -0.0916 calculate D2E/DX2 analytically ! ! D33 D(10,3,7,8) -65.3091 calculate D2E/DX2 analytically ! ! D34 D(10,3,7,11) 114.5233 calculate D2E/DX2 analytically ! ! D35 D(4,3,10,9) -59.7565 calculate D2E/DX2 analytically ! ! D36 D(5,3,10,9) 178.8926 calculate D2E/DX2 analytically ! ! D37 D(7,3,10,9) 57.2452 calculate D2E/DX2 analytically ! ! D38 D(3,7,8,2) -0.142 calculate D2E/DX2 analytically ! ! D39 D(3,7,8,12) 179.2022 calculate D2E/DX2 analytically ! ! D40 D(11,7,8,2) -179.9673 calculate D2E/DX2 analytically ! ! D41 D(11,7,8,12) -0.6231 calculate D2E/DX2 analytically ! ! D42 D(3,7,11,13) -179.7033 calculate D2E/DX2 analytically ! ! D43 D(3,7,11,14) -0.4683 calculate D2E/DX2 analytically ! ! D44 D(8,7,11,13) 0.1061 calculate D2E/DX2 analytically ! ! D45 D(8,7,11,14) 179.3411 calculate D2E/DX2 analytically ! ! D46 D(2,8,12,15) 178.7516 calculate D2E/DX2 analytically ! ! D47 D(2,8,12,16) -0.1641 calculate D2E/DX2 analytically ! ! D48 D(7,8,12,15) -0.5285 calculate D2E/DX2 analytically ! ! D49 D(7,8,12,16) -179.4441 calculate D2E/DX2 analytically ! ! D50 D(2,9,10,3) 3.5695 calculate D2E/DX2 analytically ! ! D51 D(19,9,10,3) -107.8128 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 0.591314 -0.102193 1.654500 2 6 0 0.370179 0.935297 0.604128 3 6 0 -0.439419 -1.498561 -0.019127 4 6 0 0.161940 -1.340203 1.361741 5 1 0 -0.750737 -2.531495 -0.273445 6 1 0 0.720099 1.943581 0.888403 7 6 0 -1.533121 -0.449141 -0.201503 8 6 0 -1.069413 0.916635 0.149114 9 16 0 1.327707 0.317940 -0.890340 10 8 0 0.615374 -1.226075 -0.967122 11 6 0 -2.753879 -0.767030 -0.633333 12 6 0 -1.812840 2.022908 0.068345 13 1 0 -3.543374 -0.040731 -0.774724 14 1 0 -3.053888 -1.773515 -0.889556 15 1 0 -2.837873 2.027512 -0.273945 16 1 0 -1.448780 3.007546 0.321551 17 1 0 0.233318 -2.204672 2.004261 18 1 0 1.070366 0.189993 2.580867 19 8 0 0.928933 1.141128 -2.023040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492839 0.000000 3 C 2.411075 2.639614 0.000000 4 C 1.342661 2.407331 1.514433 0.000000 5 H 3.379287 3.747697 1.108399 2.219456 0.000000 6 H 2.188306 1.104488 3.743854 3.364347 4.851758 7 C 2.842243 2.487621 1.526672 2.472034 2.225645 8 C 2.462156 1.509904 2.501673 2.842536 3.488511 9 S 2.682349 1.879208 2.679817 3.029904 3.580470 10 O 2.852471 2.683370 1.444137 2.375338 2.012851 11 C 4.106884 3.766823 2.503819 3.579224 2.693591 12 C 3.579371 2.497105 3.780831 4.108911 4.689080 13 H 4.795889 4.262600 3.511514 4.470175 3.775448 14 H 4.749004 4.614433 2.769241 3.949386 2.501726 15 H 4.473686 3.500791 4.272084 4.797484 5.014048 16 H 3.950850 2.771764 4.630321 4.751772 5.614469 17 H 2.161229 3.440713 2.246167 1.079460 2.502623 18 H 1.083060 2.225587 3.448280 2.157082 4.343962 19 O 3.896683 2.693805 3.585529 4.266383 4.401197 6 7 8 9 10 6 H 0.000000 7 C 3.462660 0.000000 8 C 2.191693 1.484352 0.000000 9 S 2.485121 3.040928 2.680500 0.000000 10 O 3.674324 2.409529 2.945453 1.702144 0.000000 11 C 4.661718 1.333334 2.506866 4.231141 3.416724 12 C 2.663563 2.502417 1.335308 3.699869 4.186204 13 H 4.988055 2.129906 2.809005 4.885636 4.328654 14 H 5.587569 2.130755 3.500555 4.855158 3.710686 15 H 3.743963 2.800256 2.130840 4.544737 4.794918 16 H 2.481407 3.497054 2.132033 4.051116 4.883130 17 H 4.323205 3.326799 3.857620 3.992490 3.151625 18 H 2.462152 3.863705 3.319651 3.483084 3.847140 19 O 3.027217 3.450894 2.960074 1.455908 2.610926 11 12 13 14 15 11 C 0.000000 12 C 3.026824 0.000000 13 H 1.082038 2.822077 0.000000 14 H 1.081050 4.107384 1.804252 0.000000 15 H 2.818808 1.080683 2.241905 3.856611 0.000000 16 H 4.106399 1.079891 3.857607 5.186685 1.801294 17 H 4.236397 5.080056 5.164185 4.400659 5.703842 18 H 5.086434 4.240899 5.709625 5.736608 5.176944 19 O 4.374409 3.559318 4.791306 5.063872 4.246627 16 17 18 19 16 H 0.000000 17 H 5.729588 0.000000 18 H 4.403318 2.601450 0.000000 19 O 3.825460 5.281801 4.703257 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 -0.349723 0.986212 1.704169 2 6 0 -0.458348 -0.401331 1.164266 3 6 0 0.459748 1.404330 -0.528143 4 6 0 0.139318 1.911031 0.862571 5 1 0 0.820053 2.180464 -1.232660 6 1 0 -0.847510 -1.136532 1.890852 7 6 0 1.376105 0.189108 -0.408765 8 6 0 0.851941 -0.822117 0.543065 9 16 0 -1.629783 -0.257707 -0.298108 10 8 0 -0.788963 0.976878 -1.114266 11 6 0 2.509764 0.086776 -1.103117 12 6 0 1.442099 -1.985720 0.827302 13 1 0 3.172556 -0.766083 -1.038743 14 1 0 2.855880 0.840339 -1.796670 15 1 0 2.369441 -2.308649 0.376048 16 1 0 1.035339 -2.709219 1.518141 17 1 0 0.292240 2.955640 1.087607 18 1 0 -0.657942 1.171997 2.725689 19 8 0 -1.559657 -1.516175 -1.026812 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572149 1.1202020 0.9691458 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.660880889639 1.863670041438 3.220412176531 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 -0.866152145846 -0.758404966376 2.200144068478 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 0.868796921419 2.653799596683 -0.998046255393 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 0.263273099001 3.611325254268 1.630022391396 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 1.549676017206 4.120480360451 -2.329389744759 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -1.601562059379 -2.147733988029 3.573191589258 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 C7 Shell 7 SP 6 bf 19 - 22 2.600460662104 0.357361751584 -0.772453004882 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 C8 Shell 8 SP 6 bf 23 - 26 1.609935608434 -1.553575438649 1.026244501394 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 S9 Shell 9 SPD 6 bf 27 - 35 -3.079842666632 -0.486996511641 -0.563341971863 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 O10 Shell 10 SP 6 bf 36 - 39 -1.490923229756 1.846032118419 -2.105657292391 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 C11 Shell 11 SP 6 bf 40 - 43 4.742765758832 0.163983426677 -2.084588265716 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C12 Shell 12 SP 6 bf 44 - 47 2.725172589704 -3.752466514740 1.563373280864 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H13 Shell 13 S 6 bf 48 - 48 5.995261249877 -1.447686345908 -1.962940512288 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 49 - 49 5.396830229104 1.588009827555 -3.395214032301 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 50 - 50 4.477593846501 -4.362714233664 0.710628005891 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H16 Shell 16 S 6 bf 51 - 51 1.956506872010 -5.119682276691 2.868870750609 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 H17 Shell 17 S 6 bf 52 - 52 0.552253051654 5.585349742892 2.055278715935 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 H18 Shell 18 S 6 bf 53 - 53 -1.243330305903 2.214752667179 5.150805342931 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 O19 Shell 19 SP 6 bf 54 - 57 -2.947323752620 -2.865155927523 -1.940394197796 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 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 352.8267696354 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\jjr115\Desktop\Trans State Lab Y3\Exercises\ex 3\exoendo site A\exo\Site A EXO product pm6 optimisation ex 3 jjr115.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) = -0.323588790255E-01 A.U. after 2 cycles NFock= 1 Conv=0.13D-08 -V/T= 0.9991 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=2.46D-01 Max=1.95D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=6.42D-02 Max=5.49D-01 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=1.52D-02 Max=1.12D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=4.40D-03 Max=3.02D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.24D-03 Max=8.05D-03 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=3.56D-04 Max=1.74D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=6.92D-05 Max=4.25D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=1.82D-05 Max=1.56D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 58 RMS=5.52D-06 Max=4.77D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 27 RMS=1.08D-06 Max=8.80D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 3 RMS=1.78D-07 Max=1.34D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 3 RMS=4.63D-08 Max=4.00D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=9.14D-09 Max=6.00D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 93.02 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 -- -1.17309 -1.11266 -1.03891 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59767 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 Alpha occ. eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 Alpha occ. eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00886 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11376 0.11653 0.12698 0.13547 Alpha virt. eigenvalues -- 0.13604 0.14834 0.18333 0.18881 0.20156 Alpha virt. eigenvalues -- 0.20266 0.20384 0.20427 0.20695 0.20980 Alpha virt. eigenvalues -- 0.21184 0.21348 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26765 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17309 -1.11266 -1.03891 -1.01203 -0.98348 1 1 C 1S 0.19198 -0.24199 -0.09634 0.42534 -0.11819 2 1PX 0.01443 -0.03867 -0.01886 0.01314 -0.04370 3 1PY -0.03311 -0.01107 0.05247 0.00767 -0.12818 4 1PZ -0.08723 0.08993 0.00062 -0.06072 0.04413 5 2 C 1S 0.28086 -0.14223 -0.20763 0.26627 0.19889 6 1PX 0.00427 -0.07516 -0.09088 -0.02393 0.04849 7 1PY 0.04010 -0.08370 0.03697 0.11083 -0.09285 8 1PZ -0.09241 -0.01361 -0.00231 0.05632 -0.02589 9 3 C 1S 0.22339 -0.33409 0.13891 -0.14197 -0.26725 10 1PX -0.06394 0.04647 -0.18650 -0.03320 -0.13115 11 1PY -0.07644 0.04936 0.00392 0.08532 -0.04351 12 1PZ 0.03636 -0.04561 -0.08124 0.13517 -0.07862 13 4 C 1S 0.17481 -0.27807 0.00491 0.27671 -0.30046 14 1PX -0.01778 0.01210 -0.01514 -0.06695 -0.02350 15 1PY -0.08759 0.09799 0.02360 -0.08488 0.02184 16 1PZ -0.02624 0.03714 -0.06063 0.12410 0.02406 17 5 H 1S 0.05775 -0.11221 0.05481 -0.08319 -0.13199 18 6 H 1S 0.08801 -0.03198 -0.09526 0.10514 0.10476 19 7 C 1S 0.17637 -0.24560 -0.24618 -0.37346 -0.20957 20 1PX -0.07432 0.05254 -0.06642 -0.10894 -0.06547 21 1PY 0.00753 -0.03897 0.10347 0.02033 -0.14311 22 1PZ 0.03172 -0.02203 -0.04877 0.09205 0.09309 23 8 C 1S 0.20700 -0.17605 -0.39835 -0.10735 0.30631 24 1PX -0.06397 -0.00083 -0.04201 -0.13479 -0.01800 25 1PY 0.05383 -0.06569 0.04451 0.02525 -0.15538 26 1PZ -0.01204 0.01200 -0.01092 0.10158 0.08496 27 9 S 1S 0.52367 0.27523 0.06833 0.03638 0.07434 28 1PX 0.16424 -0.03678 0.04445 0.00558 0.08422 29 1PY -0.11629 -0.25320 0.13541 -0.00445 0.14253 30 1PZ -0.07548 -0.14132 -0.08501 0.10363 0.03360 31 1D 0 -0.00735 -0.00600 -0.00680 0.00883 0.00350 32 1D+1 0.00533 -0.00456 -0.01421 0.01370 -0.00088 33 1D-1 0.03229 0.04493 -0.01442 0.00070 -0.03589 34 1D+2 -0.03509 -0.04621 -0.00451 0.00586 0.01433 35 1D-2 0.01165 -0.00742 0.01862 -0.00314 0.01023 36 10 O 1S 0.30075 -0.21556 0.60738 -0.26018 0.34537 37 1PX 0.03879 -0.12739 0.06886 -0.07623 -0.07509 38 1PY -0.09015 -0.06125 -0.01327 0.00364 -0.07359 39 1PZ 0.11816 -0.08204 0.09937 -0.00182 0.02979 40 11 C 1S 0.04774 -0.10520 -0.19768 -0.38435 -0.23516 41 1PX -0.03651 0.05632 0.05607 0.10652 0.06223 42 1PY 0.00325 -0.01252 0.02149 -0.00549 -0.05227 43 1PZ 0.01942 -0.03230 -0.05838 -0.06049 -0.01988 44 12 C 1S 0.06489 -0.06305 -0.30872 -0.12941 0.35013 45 1PX -0.02933 0.01293 0.04947 -0.01615 -0.06916 46 1PY 0.04177 -0.04182 -0.11168 -0.04102 0.07965 47 1PZ -0.00969 0.00960 0.02885 0.04082 -0.00373 48 13 H 1S 0.01417 -0.03212 -0.08928 -0.14875 -0.06589 49 14 H 1S 0.01492 -0.03801 -0.05861 -0.14596 -0.11134 50 15 H 1S 0.01769 -0.02296 -0.11712 -0.07406 0.11963 51 16 H 1S 0.02277 -0.01770 -0.11013 -0.03087 0.14826 52 17 H 1S 0.04185 -0.08237 0.00584 0.09551 -0.12747 53 18 H 1S 0.04959 -0.06934 -0.03824 0.16655 -0.03881 54 19 O 1S 0.39633 0.50352 -0.06006 -0.05322 -0.24212 55 1PX 0.01751 -0.01566 0.00395 0.00009 0.02211 56 1PY 0.20285 0.19116 0.00581 -0.01457 -0.03563 57 1PZ 0.11905 0.11180 -0.02588 0.01019 -0.02476 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78178 -0.71130 1 1 C 1S -0.12162 0.29837 -0.19096 -0.15818 -0.23643 2 1PX 0.06775 0.02322 0.07392 -0.05037 0.09736 3 1PY 0.14746 0.21903 0.18205 -0.02658 0.05525 4 1PZ -0.03707 0.03165 -0.12965 -0.05560 -0.15012 5 2 C 1S -0.25425 -0.25346 -0.25988 0.11393 0.14313 6 1PX 0.09731 -0.02553 0.00994 -0.20738 0.15375 7 1PY -0.07354 0.09295 0.00731 -0.09507 -0.20628 8 1PZ -0.00910 0.07606 -0.23580 -0.02920 -0.08231 9 3 C 1S 0.29077 -0.27963 -0.07807 0.18773 -0.12152 10 1PX -0.05511 -0.08620 0.09385 0.02396 -0.15174 11 1PY 0.10889 0.05121 -0.04010 0.19322 0.17700 12 1PZ 0.03279 0.04362 0.22747 0.01295 0.11047 13 4 C 1S 0.24495 0.25733 0.20440 0.09804 0.25373 14 1PX 0.04533 -0.09333 0.03758 0.03843 0.04304 15 1PY 0.05201 0.00884 0.04214 0.10094 0.18148 16 1PZ -0.10937 0.22482 -0.01639 -0.16446 -0.06089 17 5 H 1S 0.14411 -0.12937 -0.11492 0.16647 -0.05010 18 6 H 1S -0.10483 -0.11197 -0.21343 0.12151 0.08071 19 7 C 1S -0.13213 -0.09595 0.13892 -0.23073 -0.18987 20 1PX -0.15604 0.21682 -0.08152 0.10667 0.08204 21 1PY 0.04154 -0.10679 -0.06984 0.15819 -0.15110 22 1PZ 0.09462 -0.06604 0.12679 -0.15692 0.06396 23 8 C 1S 0.13919 -0.08710 0.10106 -0.23434 0.21438 24 1PX 0.10239 0.17586 0.08187 -0.05819 -0.15818 25 1PY -0.16713 -0.16064 0.08145 -0.21379 0.01253 26 1PZ 0.03944 0.00585 -0.14277 0.11805 0.08644 27 9 S 1S -0.21767 -0.00712 0.33598 0.32363 -0.13904 28 1PX -0.08108 -0.04393 0.06025 0.02779 0.02144 29 1PY -0.12335 0.07297 0.15266 0.02182 -0.03155 30 1PZ -0.08706 -0.13914 -0.05455 0.14793 0.01495 31 1D 0 -0.01271 -0.00578 -0.00591 0.00957 -0.00410 32 1D+1 -0.00624 -0.02019 -0.01363 0.01445 0.00826 33 1D-1 0.03083 -0.00423 -0.03082 -0.01176 -0.00713 34 1D+2 -0.01379 -0.01989 0.00464 0.00800 -0.00043 35 1D-2 -0.01010 0.01287 0.01618 -0.00280 -0.00903 36 10 O 1S -0.03121 0.24655 -0.15888 -0.17755 0.10961 37 1PX 0.16330 -0.16531 -0.24935 -0.01004 -0.05317 38 1PY 0.14715 -0.05514 -0.23760 0.00801 0.10402 39 1PZ -0.00915 -0.02202 0.10389 0.08503 -0.01875 40 11 C 1S -0.34283 0.26852 -0.15565 0.18058 0.19700 41 1PX 0.02575 0.05545 -0.06134 0.11016 0.19202 42 1PY -0.00343 -0.04799 -0.02966 0.05132 -0.06720 43 1PZ -0.01154 -0.00379 0.06922 -0.10092 -0.07650 44 12 C 1S 0.35751 0.25580 -0.04413 0.23126 -0.22787 45 1PX -0.01892 0.05854 0.02287 0.01656 -0.15201 46 1PY 0.02914 -0.02647 0.05061 -0.15033 0.18566 47 1PZ -0.00136 -0.01492 -0.05666 0.06245 -0.01136 48 13 H 1S -0.14252 0.16714 -0.07960 0.10320 0.18457 49 14 H 1S -0.14971 0.11611 -0.12190 0.16328 0.13556 50 15 H 1S 0.14677 0.15814 -0.00973 0.13268 -0.20947 51 16 H 1S 0.15741 0.11018 -0.06692 0.18568 -0.15583 52 17 H 1S 0.13052 0.14168 0.11741 0.08662 0.22414 53 18 H 1S -0.07000 0.17002 -0.15516 -0.09676 -0.21096 54 19 O 1S 0.26600 0.06962 -0.32414 -0.28610 0.10068 55 1PX -0.01780 -0.01648 0.01957 0.00496 0.01569 56 1PY -0.00708 0.02069 0.10726 0.07452 -0.07160 57 1PZ -0.00611 -0.03374 0.01862 0.08741 -0.01640 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63744 -0.61303 -0.59767 -0.55691 1 1 C 1S 0.00888 0.06805 0.12837 0.07029 -0.03096 2 1PX -0.03993 -0.12342 0.06280 -0.08337 -0.07893 3 1PY 0.09753 0.11936 0.12467 -0.29113 -0.02466 4 1PZ 0.31178 0.11181 0.12718 0.11759 0.32124 5 2 C 1S 0.03922 -0.09076 -0.18348 -0.01985 0.02694 6 1PX -0.03362 -0.18237 0.27124 0.01881 0.00264 7 1PY -0.25497 0.00564 0.01519 0.21070 -0.06964 8 1PZ 0.14107 -0.11388 -0.12724 0.22312 -0.02384 9 3 C 1S 0.00311 0.00593 0.10818 0.15312 0.04857 10 1PX 0.22451 -0.26016 0.09584 0.08055 0.06585 11 1PY 0.11270 0.07943 -0.04478 0.33922 -0.11807 12 1PZ -0.16906 -0.21136 -0.14536 0.11539 -0.00678 13 4 C 1S 0.07380 -0.04120 -0.12626 -0.07901 -0.01366 14 1PX 0.09087 -0.13083 -0.02206 0.11035 0.12039 15 1PY 0.35219 0.07458 -0.15502 -0.02722 0.30877 16 1PZ 0.13606 0.06267 0.11774 -0.30757 0.00091 17 5 H 1S 0.17245 0.06722 0.12249 0.20648 -0.01255 18 6 H 1S 0.19350 -0.05586 -0.21478 -0.01730 0.03514 19 7 C 1S 0.13270 -0.04313 -0.17116 -0.09117 -0.01355 20 1PX 0.08415 0.01108 -0.16860 0.06486 -0.31230 21 1PY 0.06218 -0.27689 0.14524 -0.07126 -0.03443 22 1PZ -0.08875 0.03538 -0.01446 0.17526 0.13901 23 8 C 1S 0.06097 0.09326 0.18178 0.07520 -0.00216 24 1PX -0.00766 0.14855 -0.10168 0.22571 -0.07952 25 1PY -0.08569 -0.04029 -0.11652 0.00495 0.20116 26 1PZ 0.04547 -0.18330 0.13797 0.02417 -0.15632 27 9 S 1S 0.06545 0.17020 0.07827 0.07117 -0.07182 28 1PX -0.06077 -0.04094 -0.00461 -0.13096 0.17744 29 1PY -0.02586 -0.18641 -0.01272 0.14758 0.04954 30 1PZ -0.07920 0.22530 -0.16290 -0.16182 -0.04417 31 1D 0 0.00966 -0.00514 -0.01140 0.00552 0.00640 32 1D+1 -0.01149 0.02776 -0.01824 -0.01116 -0.02052 33 1D-1 -0.01448 0.03701 0.01694 0.00439 -0.02530 34 1D+2 -0.00789 0.00330 0.00158 -0.02168 0.02501 35 1D-2 -0.01037 -0.02310 -0.00095 0.02087 -0.00404 36 10 O 1S 0.12980 -0.08732 -0.09205 0.00805 -0.06341 37 1PX -0.13231 0.34017 0.07846 -0.30329 0.07945 38 1PY -0.04444 0.26532 -0.11466 0.03078 -0.23857 39 1PZ -0.21759 0.04093 -0.02594 0.03140 0.03678 40 11 C 1S -0.10159 -0.00860 0.07298 -0.00772 0.00770 41 1PX -0.23602 0.03154 0.22583 0.14491 0.29886 42 1PY 0.11021 -0.19831 0.15249 -0.11160 -0.15315 43 1PZ 0.09453 0.04259 -0.26156 0.05627 -0.15505 44 12 C 1S -0.06495 -0.07254 -0.03308 -0.03992 0.00623 45 1PX -0.13418 0.04681 -0.22194 0.09493 0.20733 46 1PY 0.11239 0.17265 0.18256 0.22703 -0.19315 47 1PZ 0.02154 -0.17920 0.04518 -0.10993 -0.07705 48 13 H 1S -0.19870 0.10815 0.03529 0.11720 0.21935 49 14 H 1S -0.08693 -0.09861 0.26666 -0.04159 0.07030 50 15 H 1S -0.13867 0.00564 -0.18875 0.02055 0.19682 51 16 H 1S -0.03653 -0.19264 -0.03216 -0.19029 0.01005 52 17 H 1S 0.28114 0.02099 -0.15131 -0.08748 0.21428 53 18 H 1S 0.21401 0.13894 0.14718 0.09860 0.21436 54 19 O 1S -0.12296 -0.19602 -0.16251 0.01506 0.06300 55 1PX -0.02405 -0.02368 0.00357 -0.09597 0.15473 56 1PY 0.09237 0.09277 0.18366 0.07729 -0.07128 57 1PZ 0.03133 0.21588 0.01475 -0.11417 -0.10008 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49428 1 1 C 1S 0.00226 -0.03584 0.04670 -0.00678 -0.00235 2 1PX -0.18822 0.01732 -0.07183 -0.13364 -0.01511 3 1PY 0.07792 0.04053 -0.02187 -0.16580 -0.30408 4 1PZ 0.11512 0.19045 0.12090 0.17041 -0.12145 5 2 C 1S -0.06005 -0.07777 -0.03938 -0.03683 0.06830 6 1PX -0.22645 0.01708 0.19450 0.07705 0.14548 7 1PY -0.06296 -0.24154 0.11038 0.20341 0.29000 8 1PZ -0.01983 0.30271 -0.21436 -0.10625 0.13550 9 3 C 1S 0.04686 0.04764 0.02641 -0.09530 -0.06800 10 1PX -0.08188 -0.20704 -0.06724 -0.14058 -0.18585 11 1PY -0.06957 -0.23397 0.21444 -0.01193 -0.06827 12 1PZ 0.09691 0.28380 -0.08470 0.12847 -0.10710 13 4 C 1S -0.01978 0.03809 -0.06589 -0.02126 0.03877 14 1PX -0.09320 0.05659 -0.03711 0.04237 0.00160 15 1PY 0.02437 -0.07540 0.07028 0.24089 0.26609 16 1PZ -0.10742 -0.16263 -0.06878 -0.14422 -0.00245 17 5 H 1S -0.07381 -0.28866 0.14418 -0.14546 -0.06796 18 6 H 1S 0.04309 0.21888 -0.21600 -0.18343 -0.08724 19 7 C 1S -0.01980 0.06292 0.00078 0.06062 -0.05131 20 1PX 0.02810 -0.01864 0.16885 -0.01600 0.10185 21 1PY 0.04094 0.03311 -0.14508 -0.02866 -0.05752 22 1PZ -0.13035 0.05082 -0.06446 0.11393 -0.17319 23 8 C 1S 0.01976 -0.04937 0.00549 0.07600 -0.01652 24 1PX 0.10565 0.04860 -0.20803 0.00486 0.03604 25 1PY -0.29729 -0.00266 0.07791 0.17035 -0.05419 26 1PZ -0.02830 0.08047 0.03995 -0.02068 0.09752 27 9 S 1S -0.01191 -0.00865 0.01778 0.06916 -0.06530 28 1PX 0.18430 -0.16748 0.12208 -0.17170 0.10797 29 1PY 0.21318 -0.06812 0.09567 -0.02078 -0.00421 30 1PZ 0.11689 -0.16987 -0.02202 0.15355 -0.23925 31 1D 0 -0.00429 -0.02421 -0.00560 -0.03331 0.02713 32 1D+1 -0.01514 -0.01904 -0.00256 0.03357 -0.02049 33 1D-1 -0.05681 0.03294 -0.00124 0.00868 0.07375 34 1D+2 0.02161 -0.03605 0.01412 -0.02522 0.01850 35 1D-2 0.01669 0.03392 -0.01208 0.02650 0.00014 36 10 O 1S -0.14571 -0.05856 -0.08653 0.04500 -0.14188 37 1PX -0.00421 0.14756 -0.03855 -0.07679 0.32952 38 1PY -0.15192 -0.01480 0.03715 0.28418 -0.18339 39 1PZ 0.38660 0.24460 0.14880 0.14181 0.10202 40 11 C 1S 0.00276 0.03511 0.02979 0.01499 0.01248 41 1PX -0.09945 0.05142 -0.11046 -0.03259 -0.17725 42 1PY 0.11617 -0.15110 -0.27254 0.37861 0.07770 43 1PZ -0.05046 0.09029 0.21655 -0.15180 -0.02045 44 12 C 1S -0.00450 -0.02787 -0.01524 0.02660 0.01799 45 1PX -0.18159 -0.15318 -0.25702 -0.02028 0.06785 46 1PY 0.25503 -0.01983 -0.23311 -0.10170 0.09956 47 1PZ -0.09746 0.18156 0.27870 0.12658 -0.04453 48 13 H 1S -0.11099 0.12143 0.11374 -0.23635 -0.11908 49 14 H 1S 0.05417 -0.09408 -0.24516 0.26550 0.01116 50 15 H 1S -0.14417 -0.15030 -0.18562 -0.02927 0.03872 51 16 H 1S -0.11854 0.12286 0.29489 0.12624 -0.08414 52 17 H 1S -0.02032 -0.05302 -0.00074 0.14631 0.22297 53 18 H 1S 0.13018 0.11888 0.12529 0.12877 -0.13046 54 19 O 1S 0.24763 -0.13693 0.05153 0.01608 -0.08758 55 1PX 0.16594 -0.18590 0.14133 -0.22647 0.10277 56 1PY -0.32329 0.24153 -0.03482 -0.09074 0.33048 57 1PZ -0.16808 0.05285 -0.09922 0.15641 -0.19829 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46709 -0.45290 -0.43333 -0.40922 1 1 C 1S 0.01498 0.02035 -0.00917 -0.03474 0.02399 2 1PX 0.04293 -0.02440 0.17336 0.08238 0.25944 3 1PY 0.05945 -0.22446 -0.03657 0.10150 -0.09405 4 1PZ 0.18063 -0.01861 0.14904 -0.04793 -0.03778 5 2 C 1S -0.01612 -0.06279 0.02075 -0.03492 -0.06833 6 1PX 0.11681 -0.17007 0.27517 -0.06099 0.10411 7 1PY -0.15383 0.28466 0.00272 -0.06851 0.01028 8 1PZ -0.05504 0.02661 -0.13741 0.10958 0.30604 9 3 C 1S -0.01597 -0.00701 0.02129 -0.02441 0.00044 10 1PX -0.09845 0.12537 0.02491 -0.03360 -0.02234 11 1PY 0.15020 -0.12273 -0.11704 0.04576 0.14041 12 1PZ 0.22421 0.13454 0.00504 -0.19733 -0.13603 13 4 C 1S 0.00813 0.03368 -0.02933 -0.04686 -0.00074 14 1PX 0.07477 0.16771 0.18186 -0.04729 0.12707 15 1PY -0.16138 0.07530 0.04982 0.01750 -0.05070 16 1PZ -0.19314 -0.08535 0.07521 0.21150 0.12514 17 5 H 1S -0.06534 -0.11500 -0.06112 0.11502 0.16481 18 6 H 1S 0.00545 -0.11818 -0.14431 0.09617 0.09642 19 7 C 1S -0.03449 0.01350 -0.07732 0.01899 -0.01216 20 1PX 0.17925 -0.02742 0.18702 0.17535 -0.11012 21 1PY -0.01502 0.12954 0.27270 0.06225 -0.28795 22 1PZ 0.01273 0.08020 -0.08460 0.39766 -0.13509 23 8 C 1S -0.00584 -0.05120 -0.02875 0.01383 0.00547 24 1PX -0.10322 0.20367 -0.12472 0.31149 0.05470 25 1PY 0.02889 -0.13587 -0.05166 0.27867 0.04648 26 1PZ 0.00423 0.03292 0.34289 0.23477 -0.13896 27 9 S 1S -0.16103 -0.06856 0.06259 0.07462 -0.03756 28 1PX 0.28658 0.15457 -0.05598 0.08490 0.01020 29 1PY -0.16784 -0.18130 0.00170 0.06506 0.01150 30 1PZ -0.07225 0.14454 0.12039 0.03490 -0.06468 31 1D 0 -0.02582 -0.01802 -0.06716 -0.00587 -0.12597 32 1D+1 -0.03782 -0.02473 0.00186 -0.03055 -0.06953 33 1D-1 0.02382 -0.01448 -0.05236 -0.00829 -0.06967 34 1D+2 -0.04286 -0.02075 -0.01758 0.00502 -0.09641 35 1D-2 -0.08417 -0.04030 0.05429 -0.02447 0.04808 36 10 O 1S 0.04102 0.12000 0.00130 -0.06698 -0.04889 37 1PX -0.08123 0.07269 0.06864 0.10265 -0.07216 38 1PY 0.12455 -0.13114 -0.08976 -0.00208 -0.18126 39 1PZ 0.00819 -0.31291 0.17696 0.19521 0.30948 40 11 C 1S 0.01727 -0.00143 0.01594 -0.01337 -0.00930 41 1PX -0.10838 0.12969 -0.02297 0.20154 -0.13641 42 1PY 0.18817 -0.09054 -0.09143 0.21115 -0.05931 43 1PZ 0.04797 0.06935 0.22784 0.19860 -0.23388 44 12 C 1S -0.01146 0.03279 0.00534 -0.01161 -0.01896 45 1PX 0.16697 -0.23322 0.24949 0.15288 -0.04674 46 1PY -0.04590 0.13397 0.15432 0.10349 -0.08025 47 1PZ -0.12730 0.14143 -0.08646 0.33827 0.00444 48 13 H 1S -0.14689 0.10960 0.07998 -0.03879 -0.05451 49 14 H 1S 0.05762 -0.05637 -0.17178 0.06772 0.05889 50 15 H 1S 0.14738 -0.20861 0.17363 -0.04515 -0.03214 51 16 H 1S -0.09279 0.08300 -0.20504 0.07117 0.05742 52 17 H 1S -0.14488 0.08498 0.05515 0.01548 -0.00270 53 18 H 1S 0.14946 -0.02800 0.06607 -0.07082 -0.10063 54 19 O 1S -0.11057 -0.04396 0.03365 0.02733 -0.01171 55 1PX 0.50937 0.26492 -0.19765 0.22668 0.03354 56 1PY 0.19000 -0.09703 -0.25261 -0.03800 -0.20428 57 1PZ 0.20131 0.35889 0.24593 -0.03801 0.48585 26 27 28 29 30 O O O O V Eigenvalues -- -0.39724 -0.38788 -0.36010 -0.32186 -0.00886 1 1 C 1S -0.00339 -0.00330 -0.02824 -0.00855 0.00753 2 1PX 0.08105 0.50997 -0.02834 0.04658 0.29200 3 1PY -0.06422 -0.10204 0.06121 0.04332 -0.09368 4 1PZ -0.04283 0.20179 0.05174 0.04030 0.09934 5 2 C 1S -0.00196 -0.00430 -0.02989 0.10676 -0.01077 6 1PX 0.01526 -0.12821 0.04932 -0.27273 0.02820 7 1PY 0.07401 0.02078 -0.05692 0.02297 -0.01047 8 1PZ 0.07666 -0.06720 -0.01338 -0.27831 0.04269 9 3 C 1S 0.00624 -0.02406 0.01472 -0.01607 0.05590 10 1PX 0.11187 -0.08318 -0.04301 0.10366 -0.20103 11 1PY -0.21576 0.03818 -0.01189 0.06568 -0.07200 12 1PZ -0.08361 0.03767 0.07853 0.01550 -0.08415 13 4 C 1S -0.05625 0.01970 0.04227 -0.02383 0.02117 14 1PX 0.03584 0.56565 -0.02138 0.14586 -0.23619 15 1PY 0.10914 -0.14954 -0.04175 -0.03050 0.04391 16 1PZ 0.22064 0.12532 -0.12741 0.07507 -0.10519 17 5 H 1S -0.05469 -0.03844 -0.06182 0.06346 -0.05084 18 6 H 1S -0.00798 -0.01211 -0.00816 -0.02749 0.02874 19 7 C 1S 0.08121 -0.03709 0.00091 -0.00932 0.03518 20 1PX -0.20289 0.05891 -0.17315 -0.03741 -0.16280 21 1PY 0.19443 -0.11164 -0.15408 -0.04297 -0.06473 22 1PZ -0.10861 0.01383 -0.28307 -0.05791 -0.19334 23 8 C 1S -0.03590 -0.03207 0.00656 -0.03023 -0.06112 24 1PX -0.00527 0.04866 0.15672 0.13991 -0.01248 25 1PY -0.09469 -0.05855 0.17645 0.03616 -0.10071 26 1PZ 0.03325 -0.12830 0.31367 0.07122 -0.15023 27 9 S 1S 0.01037 0.17366 0.16200 -0.35181 0.10825 28 1PX -0.03091 -0.03536 -0.09403 0.40801 0.37960 29 1PY 0.05583 0.05081 0.04474 -0.17266 0.05477 30 1PZ 0.01329 0.12741 0.08070 0.01691 -0.29674 31 1D 0 -0.01352 0.07324 0.02515 0.03857 0.00129 32 1D+1 -0.00071 0.02467 -0.01851 0.10870 0.08261 33 1D-1 0.06018 0.00969 -0.02078 0.05800 -0.06506 34 1D+2 -0.05127 0.09466 0.05527 -0.08118 0.02508 35 1D-2 -0.07359 -0.03589 -0.06567 0.13020 -0.00383 36 10 O 1S 0.00414 -0.00308 -0.00181 0.05037 -0.14401 37 1PX -0.32368 0.16261 0.00741 -0.14343 -0.11816 38 1PY 0.57446 0.10250 0.04553 -0.02413 0.21140 39 1PZ 0.29878 -0.06949 -0.23663 0.21672 -0.23321 40 11 C 1S -0.02209 0.00872 0.00684 -0.00823 0.00195 41 1PX 0.03839 -0.03404 -0.25811 -0.06719 0.18184 42 1PY -0.15302 0.04448 -0.21495 -0.07414 0.16116 43 1PZ -0.06709 -0.01899 -0.35705 -0.11969 0.26348 44 12 C 1S 0.02019 0.00664 -0.00345 0.01733 0.01242 45 1PX -0.03087 -0.09696 0.27822 0.10244 0.10941 46 1PY 0.06051 -0.03825 0.21372 0.13897 0.11694 47 1PZ -0.04078 -0.04684 0.37299 0.20819 0.17044 48 13 H 1S 0.11513 -0.05122 -0.00286 0.00247 0.00659 49 14 H 1S -0.06417 0.03474 -0.00050 0.00031 -0.00429 50 15 H 1S -0.00415 -0.04718 0.01580 -0.03083 -0.01707 51 16 H 1S -0.03631 0.03318 -0.01232 0.01255 0.00141 52 17 H 1S 0.10614 -0.02285 -0.04004 -0.01196 0.01230 53 18 H 1S -0.07618 0.02730 0.05028 0.03025 0.00002 54 19 O 1S 0.00133 0.03636 0.02092 -0.02102 -0.04711 55 1PX 0.30084 0.03325 0.16688 -0.38532 -0.17494 56 1PY 0.16921 -0.02261 -0.10396 0.26082 -0.21950 57 1PZ -0.03444 -0.34614 -0.08979 -0.00333 0.04087 31 32 33 34 35 V V V V V Eigenvalues -- -0.00172 0.01788 0.03446 0.04162 0.06333 1 1 C 1S -0.02825 0.01400 -0.03578 -0.06094 -0.03034 2 1PX 0.23254 0.33563 0.40184 -0.07828 -0.03253 3 1PY -0.01001 -0.08670 -0.05040 0.11508 0.06102 4 1PZ 0.09583 0.10623 0.15230 0.00202 -0.00438 5 2 C 1S -0.07970 -0.04859 0.17362 -0.08346 0.08321 6 1PX 0.15585 0.08168 -0.25918 0.13856 -0.11844 7 1PY 0.00483 0.00171 0.02954 0.01209 0.03627 8 1PZ 0.17859 0.07092 -0.30815 0.18360 -0.12818 9 3 C 1S -0.01494 -0.04685 0.05240 -0.00576 0.03475 10 1PX 0.01722 0.12571 -0.13316 0.00221 -0.09281 11 1PY 0.02847 0.05496 -0.04443 -0.03210 -0.06132 12 1PZ 0.02748 0.04903 -0.05047 -0.03670 -0.06770 13 4 C 1S -0.01879 0.01182 -0.01313 0.03425 0.02636 14 1PX -0.31043 -0.35882 -0.30677 0.11745 0.07866 15 1PY 0.07507 0.07108 0.07445 -0.03530 -0.02487 16 1PZ -0.06595 -0.13491 -0.09466 -0.03295 -0.03324 17 5 H 1S -0.01582 0.05525 0.00142 -0.01794 0.02271 18 6 H 1S -0.00329 -0.04306 0.01384 0.01807 -0.01179 19 7 C 1S 0.03710 0.01927 0.00747 -0.01801 -0.01292 20 1PX 0.10485 -0.12782 0.06655 -0.09916 -0.21250 21 1PY 0.16758 -0.07336 0.09000 -0.13130 -0.20339 22 1PZ 0.19775 -0.17031 0.11063 -0.16647 -0.32089 23 8 C 1S -0.03670 -0.00608 -0.01966 0.02235 0.00392 24 1PX 0.21859 -0.04982 0.06702 0.04104 0.27100 25 1PY 0.12213 -0.06271 0.04358 0.06097 0.24685 26 1PZ 0.21994 -0.12302 0.05739 0.12080 0.42313 27 9 S 1S 0.12001 -0.05625 -0.17067 -0.02739 -0.03873 28 1PX 0.37506 -0.18296 -0.29018 0.22624 -0.13362 29 1PY -0.14513 -0.27374 0.37527 0.50195 -0.20680 30 1PZ 0.14775 0.47262 -0.11995 0.40653 -0.11401 31 1D 0 0.03315 0.02551 -0.00653 -0.02103 0.03758 32 1D+1 0.00040 -0.11689 0.06180 -0.04017 0.02320 33 1D-1 -0.02372 -0.00644 0.10252 0.27884 -0.12173 34 1D+2 0.02120 -0.00265 -0.09254 -0.22030 0.05563 35 1D-2 0.05041 0.05660 -0.07531 -0.02986 0.03281 36 10 O 1S -0.00015 0.13148 -0.05957 -0.04618 -0.00674 37 1PX -0.00225 -0.07526 -0.02934 0.03239 -0.14371 38 1PY 0.07831 -0.21996 -0.10831 0.01311 -0.05464 39 1PZ -0.06161 0.15402 -0.08336 -0.17457 0.04153 40 11 C 1S -0.01168 -0.00965 0.00280 0.00517 0.00897 41 1PX -0.16583 0.12951 -0.07651 0.09756 0.15531 42 1PY -0.16304 0.10345 -0.06454 0.09187 0.14769 43 1PZ -0.27463 0.17034 -0.10632 0.15402 0.24913 44 12 C 1S -0.00311 0.00026 0.02099 -0.01363 0.00186 45 1PX -0.21973 0.08317 -0.06161 -0.05302 -0.21992 46 1PY -0.18600 0.06858 -0.01530 -0.06756 -0.17891 47 1PZ -0.32098 0.12275 -0.07514 -0.08674 -0.31809 48 13 H 1S 0.01240 0.00837 0.00326 -0.00745 -0.00493 49 14 H 1S -0.00120 -0.00491 -0.00093 0.00129 -0.00131 50 15 H 1S -0.00692 -0.00568 -0.00922 0.00993 0.00403 51 16 H 1S 0.00503 0.00209 0.00512 -0.00375 0.00320 52 17 H 1S -0.00587 -0.01199 0.00882 -0.02049 -0.00468 53 18 H 1S -0.01439 -0.01029 0.04213 0.01048 0.03200 54 19 O 1S -0.03324 0.01181 0.09329 0.15883 -0.04909 55 1PX -0.14174 0.08107 0.09814 -0.11447 0.07354 56 1PY -0.07272 0.17370 0.15496 0.27615 -0.06058 57 1PZ -0.13113 -0.18175 0.23124 0.12896 -0.03704 36 37 38 39 40 V V V V V Eigenvalues -- 0.11376 0.11653 0.12698 0.13547 0.13604 1 1 C 1S -0.12847 -0.00364 -0.11284 0.07605 0.15436 2 1PX 0.03749 0.07494 0.00149 -0.11522 -0.00885 3 1PY 0.26921 0.08217 0.15655 -0.16720 -0.34498 4 1PZ 0.14207 -0.00419 0.13672 -0.02949 -0.02419 5 2 C 1S -0.01269 0.09245 0.16606 0.08391 -0.17114 6 1PX -0.27299 0.06918 0.08663 0.29957 -0.19353 7 1PY 0.35645 0.04618 0.17895 -0.21826 -0.31195 8 1PZ 0.24563 -0.08267 0.03658 -0.20861 -0.01127 9 3 C 1S -0.04498 -0.23269 0.40814 0.06832 -0.10949 10 1PX -0.21311 0.52636 0.17924 -0.31093 0.10377 11 1PY 0.35660 0.25488 -0.18657 0.31361 0.13227 12 1PZ 0.21284 0.15328 0.40139 0.27829 0.16857 13 4 C 1S -0.08442 0.01668 -0.18049 -0.16220 -0.01614 14 1PX -0.01898 -0.08724 -0.14990 -0.00899 -0.09689 15 1PY 0.09836 0.06154 0.10914 0.05074 -0.04179 16 1PZ 0.20725 -0.10515 0.33910 0.35639 0.10351 17 5 H 1S -0.01197 -0.11760 0.01493 0.00908 0.09006 18 6 H 1S -0.01251 0.08995 -0.00469 0.04363 -0.19304 19 7 C 1S 0.10678 -0.01378 -0.16731 0.11605 0.24758 20 1PX -0.22290 -0.03945 0.14864 -0.15616 -0.22767 21 1PY 0.22724 0.04096 -0.40629 0.22642 -0.24238 22 1PZ -0.04365 -0.22531 0.06134 -0.10667 0.18454 23 8 C 1S 0.15738 0.00999 -0.08571 -0.17887 -0.12949 24 1PX -0.31835 0.18031 0.02207 0.34028 -0.20855 25 1PY 0.11877 0.09431 -0.11969 -0.01868 -0.19406 26 1PZ 0.09917 -0.08329 0.03611 -0.16060 0.36836 27 9 S 1S 0.00571 0.05719 0.00909 -0.01857 0.01758 28 1PX 0.00966 0.00622 -0.00581 -0.03225 0.03637 29 1PY -0.01568 0.12848 -0.00343 0.03388 0.07955 30 1PZ -0.03405 -0.19579 -0.03083 0.06368 -0.04805 31 1D 0 0.04728 -0.04753 0.01916 -0.02864 0.00342 32 1D+1 -0.01019 0.12052 0.04405 -0.02976 0.03278 33 1D-1 0.01380 0.12348 0.02702 0.00308 0.04872 34 1D+2 0.02198 0.11373 0.04004 -0.00255 0.01177 35 1D-2 0.02799 -0.09018 -0.02321 -0.02401 -0.07240 36 10 O 1S 0.00291 0.11388 0.02643 -0.01259 0.03414 37 1PX 0.05599 0.41937 0.00037 -0.01723 0.15681 38 1PY -0.03927 0.16201 0.03848 -0.08558 0.04779 39 1PZ -0.02086 0.17414 -0.04095 -0.07048 0.03649 40 11 C 1S 0.05145 -0.04360 0.03101 -0.01011 -0.00694 41 1PX -0.07516 0.10340 0.01082 0.01429 -0.01959 42 1PY 0.04893 0.04960 -0.04214 0.04378 -0.01454 43 1PZ 0.04949 0.02035 0.05825 0.00139 0.07654 44 12 C 1S 0.04351 0.00430 -0.01599 0.02914 -0.00575 45 1PX -0.05246 -0.00954 0.02875 0.01283 -0.05695 46 1PY 0.07619 0.00030 -0.03847 0.02192 -0.06973 47 1PZ 0.01618 -0.04701 0.01234 -0.05229 0.02357 48 13 H 1S 0.08593 0.02866 -0.13681 0.07020 -0.01483 49 14 H 1S -0.04504 -0.04387 0.08807 -0.04307 0.11385 50 15 H 1S 0.09088 -0.04317 -0.02499 -0.10382 0.09395 51 16 H 1S -0.03736 0.05139 -0.01296 0.05842 -0.14418 52 17 H 1S -0.12818 -0.07991 -0.00555 0.01716 0.06748 53 18 H 1S -0.10840 0.02664 -0.09715 -0.05607 -0.06431 54 19 O 1S -0.00760 -0.00616 -0.00473 0.01851 0.00591 55 1PX 0.00440 -0.00564 0.00371 -0.00174 -0.02463 56 1PY -0.02322 -0.06971 -0.01807 0.04223 -0.01336 57 1PZ 0.01331 0.06812 0.01599 0.00424 0.02532 41 42 43 44 45 V V V V V Eigenvalues -- 0.14834 0.18333 0.18881 0.20156 0.20266 1 1 C 1S 0.11872 -0.40275 0.05577 -0.38220 -0.08680 2 1PX -0.02908 -0.13615 0.09303 0.02045 -0.05608 3 1PY -0.32833 -0.18457 -0.00212 -0.17296 -0.11185 4 1PZ 0.02987 0.23829 -0.22772 -0.17561 0.09990 5 2 C 1S -0.26956 0.11239 -0.33996 -0.00436 -0.13835 6 1PX -0.26749 0.03138 0.05494 0.01729 0.01555 7 1PY -0.21662 0.05330 0.16845 0.05685 0.10514 8 1PZ 0.03808 0.07368 -0.21577 -0.00227 -0.12213 9 3 C 1S 0.18903 -0.29185 -0.11808 0.14606 0.07563 10 1PX 0.08486 -0.05375 -0.03180 0.11247 0.01383 11 1PY -0.04423 -0.21977 -0.14635 0.19463 0.10042 12 1PZ 0.12137 0.13900 0.20026 -0.12673 -0.03896 13 4 C 1S -0.03778 0.31204 -0.24034 0.09547 0.03523 14 1PX -0.11053 -0.12830 0.01345 -0.10035 -0.06240 15 1PY -0.06584 -0.33123 0.02531 -0.15900 -0.16653 16 1PZ 0.18141 0.16324 -0.07597 0.17970 0.09535 17 5 H 1S -0.08653 0.47509 0.29944 -0.31745 -0.13500 18 6 H 1S -0.06108 -0.09954 0.52407 0.03432 0.22881 19 7 C 1S -0.33714 -0.02969 -0.16528 -0.13300 0.28959 20 1PX 0.16791 0.00956 -0.12694 -0.17978 0.27683 21 1PY 0.12132 0.06555 -0.00571 -0.01058 -0.08465 22 1PZ -0.23702 -0.04430 0.07063 0.11715 -0.14858 23 8 C 1S 0.41277 -0.02618 -0.04386 0.01004 -0.20156 24 1PX -0.03180 0.02708 -0.08758 0.02040 -0.19355 25 1PY 0.31282 0.05800 0.08758 -0.06019 0.21164 26 1PZ -0.08513 -0.06913 0.02482 0.00480 0.02154 27 9 S 1S 0.00443 0.00449 0.00035 0.02001 0.00561 28 1PX 0.04130 0.00288 0.02208 -0.02459 0.00001 29 1PY 0.02747 0.00318 -0.01331 -0.00081 -0.00051 30 1PZ 0.00289 -0.02137 0.00916 -0.00368 0.00807 31 1D 0 0.02089 0.02858 -0.07596 -0.07251 -0.18630 32 1D+1 -0.02229 0.05836 -0.04423 0.08827 -0.06377 33 1D-1 -0.00407 0.07653 0.08185 -0.07005 -0.06663 34 1D+2 -0.03465 0.09198 0.09977 -0.19792 -0.10256 35 1D-2 -0.03784 -0.05926 -0.02290 0.31702 0.14860 36 10 O 1S 0.00355 0.00699 0.00644 0.00234 -0.00501 37 1PX 0.00457 0.03197 0.01074 0.03808 0.01872 38 1PY 0.02251 0.02334 0.02456 0.01915 0.01340 39 1PZ -0.02201 0.02156 -0.01693 -0.02817 -0.03611 40 11 C 1S 0.06977 -0.01044 0.09774 0.09237 -0.16296 41 1PX -0.01994 -0.00676 -0.17961 -0.20198 0.36795 42 1PY 0.05372 0.02124 0.01187 0.01219 -0.10829 43 1PZ 0.00258 -0.00777 0.11783 0.13006 -0.17353 44 12 C 1S -0.07985 0.03265 0.02677 -0.01781 0.13232 45 1PX 0.01918 0.00048 -0.07246 0.01583 -0.20568 46 1PY -0.04174 0.05747 0.09911 -0.04657 0.25361 47 1PZ -0.02228 -0.02931 -0.01519 0.02308 -0.01574 48 13 H 1S 0.00535 0.03765 0.02831 0.04651 -0.17589 49 14 H 1S -0.12338 -0.03246 0.03653 0.07063 -0.00433 50 15 H 1S 0.03569 -0.03182 0.06915 -0.00663 0.15669 51 16 H 1S 0.09202 0.04458 0.00448 -0.02637 -0.02529 52 17 H 1S 0.10958 0.03693 0.18622 0.04839 0.11348 53 18 H 1S -0.10505 0.09973 0.17517 0.45361 -0.02150 54 19 O 1S 0.00343 -0.00170 -0.00405 -0.00808 -0.00322 55 1PX -0.02292 -0.00614 -0.01983 0.07464 0.01944 56 1PY 0.00003 -0.01690 -0.00816 -0.00422 0.01396 57 1PZ 0.00026 0.02446 -0.00641 -0.04441 -0.04842 46 47 48 49 50 V V V V V Eigenvalues -- 0.20384 0.20427 0.20695 0.20980 0.21184 1 1 C 1S 0.02927 -0.16842 0.12191 -0.01282 0.01046 2 1PX -0.07006 0.13853 0.05876 -0.05207 0.01894 3 1PY -0.02184 0.03174 0.10532 0.03740 0.17087 4 1PZ 0.16913 -0.40587 -0.13387 0.12584 0.05884 5 2 C 1S 0.08524 0.10686 0.10780 -0.02278 0.17115 6 1PX 0.00518 -0.08756 -0.00340 0.09770 -0.03737 7 1PY -0.04724 -0.09799 -0.20472 0.03561 0.01186 8 1PZ -0.02034 0.15760 0.16259 0.02011 0.05449 9 3 C 1S 0.05863 0.06467 -0.06144 0.08646 -0.01803 10 1PX 0.09680 -0.04526 0.00198 0.02189 0.03623 11 1PY 0.02957 0.02245 -0.08462 0.13116 0.01171 12 1PZ -0.15017 0.06616 0.12150 -0.15951 0.04091 13 4 C 1S 0.13016 -0.16039 -0.17496 -0.13670 -0.27355 14 1PX -0.01105 0.01450 0.04283 -0.04223 -0.02977 15 1PY -0.02716 0.07021 0.07227 -0.33405 -0.29008 16 1PZ -0.00410 0.03091 -0.10051 -0.05589 -0.11717 17 5 H 1S -0.16402 -0.00467 0.14561 -0.21567 0.01037 18 6 H 1S -0.07624 -0.25217 -0.28201 0.05436 -0.14505 19 7 C 1S -0.22160 0.08379 -0.08102 -0.00172 -0.00157 20 1PX -0.19177 0.11637 -0.01585 -0.04565 -0.01041 21 1PY -0.02108 -0.01460 -0.00326 -0.00675 -0.06611 22 1PZ 0.15196 -0.07703 0.00255 0.04145 0.03285 23 8 C 1S -0.25996 -0.04920 -0.21377 -0.07013 -0.01182 24 1PX -0.06768 -0.05793 -0.09503 -0.01785 0.05489 25 1PY 0.24300 0.10050 0.26672 0.01614 -0.05956 26 1PZ -0.07630 -0.02583 -0.10736 -0.01989 -0.00241 27 9 S 1S -0.02114 -0.02370 0.03661 -0.02044 0.00607 28 1PX 0.03069 0.04220 -0.03915 -0.01594 0.00465 29 1PY -0.00333 -0.01150 0.02193 -0.01496 0.00549 30 1PZ 0.00766 -0.00076 -0.00609 0.02291 -0.01904 31 1D 0 -0.25762 0.09120 0.13741 0.58096 -0.38293 32 1D+1 -0.28710 -0.26333 0.37216 0.13336 -0.11117 33 1D-1 -0.07751 0.03812 -0.02047 0.23737 -0.14527 34 1D+2 0.09177 0.20539 -0.24730 0.28751 -0.12239 35 1D-2 -0.30908 -0.39045 0.35122 -0.06975 -0.02350 36 10 O 1S 0.00324 0.00306 0.00025 0.01262 -0.00110 37 1PX -0.02183 -0.04383 0.05761 -0.08084 0.05088 38 1PY 0.00803 -0.02827 0.02241 -0.07291 0.03196 39 1PZ 0.02457 0.02790 -0.02979 0.07228 -0.03312 40 11 C 1S 0.11101 -0.03545 0.02665 -0.00198 0.00286 41 1PX -0.25734 0.14454 -0.04201 -0.04762 -0.07045 42 1PY -0.06224 -0.01519 -0.03443 -0.00068 0.30737 43 1PZ 0.20499 -0.08519 0.05179 0.03044 -0.13422 44 12 C 1S 0.15244 0.05717 0.13141 0.02435 -0.01103 45 1PX -0.10262 -0.05478 -0.08850 -0.03034 -0.04898 46 1PY 0.31229 0.09320 0.32580 0.05574 -0.06162 47 1PZ -0.12377 -0.01588 -0.12487 -0.00414 0.06851 48 13 H 1S -0.00663 -0.06425 -0.03125 0.02338 0.28150 49 14 H 1S 0.16600 -0.05431 0.04358 0.04004 -0.27040 50 15 H 1S -0.00634 0.02695 0.00479 0.01772 0.04831 51 16 H 1S 0.13036 0.01239 0.16471 0.00480 -0.08694 52 17 H 1S -0.06910 0.04935 0.07974 0.40565 0.46883 53 18 H 1S -0.17035 0.48443 0.02395 -0.11185 -0.07240 54 19 O 1S 0.00697 0.00731 -0.00749 0.00936 -0.00356 55 1PX -0.09471 -0.10796 0.11277 0.00282 -0.01439 56 1PY 0.03890 0.00589 -0.02774 -0.03404 0.02737 57 1PZ -0.02482 0.04455 -0.01319 0.12922 -0.07138 51 52 53 54 55 V V V V V Eigenvalues -- 0.21348 0.22116 0.22384 0.22817 0.23225 1 1 C 1S 0.00255 0.00078 -0.01590 0.03747 -0.01603 2 1PX -0.02307 0.00775 0.00853 0.01429 -0.00062 3 1PY -0.09029 0.04281 -0.02639 0.00622 -0.00865 4 1PZ -0.01494 -0.00795 -0.01487 -0.00689 -0.03254 5 2 C 1S -0.03978 0.07005 -0.06562 0.07639 -0.05985 6 1PX 0.08180 0.01265 -0.04278 -0.06465 0.00946 7 1PY -0.03782 -0.01440 0.04777 -0.09730 -0.00102 8 1PZ -0.04237 0.02434 -0.02544 0.01952 0.09699 9 3 C 1S 0.09314 -0.01582 0.03790 0.01961 0.07523 10 1PX 0.04084 -0.03147 0.00595 -0.02054 -0.07346 11 1PY -0.07071 -0.01595 0.00034 -0.02658 0.03619 12 1PZ -0.03653 0.04190 0.00761 -0.00620 -0.07702 13 4 C 1S 0.17253 -0.04796 0.00820 -0.00703 0.00077 14 1PX 0.01312 0.00481 -0.00796 0.01030 0.00965 15 1PY 0.19169 -0.01840 0.01203 0.03179 -0.00165 16 1PZ 0.07591 -0.01258 0.02714 -0.01220 0.01429 17 5 H 1S -0.03943 0.02749 -0.02795 -0.00068 -0.06934 18 6 H 1S 0.04970 -0.06092 0.05155 -0.11764 -0.01432 19 7 C 1S -0.04330 -0.01993 0.13364 -0.01708 0.03109 20 1PX 0.04478 0.10859 0.11161 0.01262 -0.00389 21 1PY -0.15146 0.09987 -0.11251 0.00822 0.00747 22 1PZ 0.07284 -0.13654 -0.01136 -0.00847 0.01479 23 8 C 1S -0.15737 0.09446 0.00545 0.00623 0.03271 24 1PX -0.00820 0.13275 -0.11173 0.02731 -0.01533 25 1PY 0.08056 0.00194 -0.10532 0.01677 -0.04670 26 1PZ -0.04368 -0.09570 0.13930 -0.01282 0.03186 27 9 S 1S -0.00436 0.00028 -0.00023 -0.00519 -0.01853 28 1PX -0.00693 -0.00198 0.00719 0.00424 -0.00575 29 1PY -0.00486 -0.00054 0.00228 0.03605 -0.06201 30 1PZ 0.01784 -0.00047 -0.00941 -0.03309 0.10414 31 1D 0 0.18353 -0.03943 0.03565 -0.24170 -0.47460 32 1D+1 0.09423 0.02492 -0.09596 -0.30061 0.66838 33 1D-1 0.06513 -0.04301 0.00261 0.42850 0.16268 34 1D+2 0.06191 -0.03944 -0.00551 0.52243 0.30837 35 1D-2 -0.00735 -0.05234 0.03301 0.57788 -0.22695 36 10 O 1S 0.00289 -0.00184 -0.00283 -0.01497 0.01351 37 1PX -0.04293 0.00413 0.00091 -0.05265 -0.12009 38 1PY -0.01523 -0.00493 0.01148 0.04938 -0.13478 39 1PZ 0.01756 -0.00513 -0.00630 -0.05035 0.00897 40 11 C 1S -0.03003 -0.42377 -0.33699 -0.01477 0.03874 41 1PX -0.11628 -0.12996 -0.07386 -0.00921 0.03589 42 1PY 0.39923 -0.16186 0.16437 -0.00630 -0.01532 43 1PZ -0.16681 0.19299 -0.04321 0.00902 -0.02036 44 12 C 1S -0.00096 -0.18437 -0.23599 -0.00229 -0.13966 45 1PX -0.29475 -0.25621 0.27336 -0.02588 0.00885 46 1PY 0.11098 -0.04990 0.18872 -0.00786 0.04839 47 1PZ 0.13718 0.20848 -0.29199 0.01755 -0.03134 48 13 H 1S 0.38111 0.20924 0.38800 0.00816 -0.05935 49 14 H 1S -0.30874 0.53182 0.12069 0.02071 -0.03258 50 15 H 1S 0.31384 0.38560 -0.14424 0.02467 0.09176 51 16 H 1S -0.13586 -0.11554 0.54728 -0.01860 0.14055 52 17 H 1S -0.29794 0.04905 -0.01799 -0.01869 -0.00095 53 18 H 1S 0.01810 0.00235 0.02537 -0.01517 0.03245 54 19 O 1S 0.00298 0.00005 -0.00127 0.00511 0.00484 55 1PX 0.00821 -0.00496 -0.00568 0.05632 0.01971 56 1PY -0.00909 0.00575 -0.00476 -0.01628 0.03802 57 1PZ 0.03422 -0.01030 0.00343 0.05711 -0.03455 56 57 V V Eigenvalues -- 0.23516 0.26765 1 1 C 1S 0.00938 0.00224 2 1PX 0.00268 0.00189 3 1PY -0.02588 0.00382 4 1PZ -0.02665 0.01066 5 2 C 1S -0.07366 0.03946 6 1PX -0.02610 -0.02422 7 1PY -0.01267 -0.00177 8 1PZ 0.03216 -0.04142 9 3 C 1S 0.05204 0.02747 10 1PX -0.00775 -0.03132 11 1PY -0.02089 0.00339 12 1PZ -0.00416 -0.02847 13 4 C 1S 0.00183 0.00402 14 1PX 0.00246 0.00171 15 1PY 0.02701 -0.00297 16 1PZ 0.01703 -0.00071 17 5 H 1S -0.02538 -0.01386 18 6 H 1S 0.03155 -0.00675 19 7 C 1S 0.01059 0.00210 20 1PX 0.12364 -0.00008 21 1PY -0.03509 0.00226 22 1PZ -0.06152 0.00324 23 8 C 1S -0.02694 -0.00654 24 1PX -0.12057 0.00979 25 1PY 0.17720 0.00119 26 1PZ -0.01587 -0.00064 27 9 S 1S -0.00298 0.06902 28 1PX 0.00292 -0.04027 29 1PY -0.01644 -0.22339 30 1PZ 0.02913 -0.10465 31 1D 0 -0.08874 -0.07395 32 1D+1 0.16727 -0.08508 33 1D-1 0.04591 0.71626 34 1D+2 0.06906 -0.47444 35 1D-2 -0.04503 -0.16727 36 10 O 1S 0.00293 0.01708 37 1PX -0.03529 -0.05647 38 1PY -0.03001 -0.08047 39 1PZ -0.00099 0.02619 40 11 C 1S -0.27154 0.00066 41 1PX -0.08485 -0.00028 42 1PY 0.06368 0.00002 43 1PZ 0.02227 -0.00079 44 12 C 1S 0.50626 0.00074 45 1PX 0.12817 -0.00313 46 1PY -0.15231 0.00044 47 1PZ -0.01063 0.00127 48 13 H 1S 0.29066 -0.00036 49 14 H 1S 0.16712 -0.00017 50 15 H 1S -0.48820 0.00163 51 16 H 1S -0.36989 -0.00160 52 17 H 1S -0.02271 -0.00010 53 18 H 1S 0.01486 -0.00617 54 19 O 1S 0.00078 -0.13329 55 1PX 0.00634 0.00688 56 1PY 0.00606 -0.30377 57 1PZ -0.00686 -0.16182 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX -0.02597 0.99175 3 1PY 0.01528 -0.00323 0.94890 4 1PZ 0.07202 -0.02384 0.00450 1.04549 5 2 C 1S 0.23651 -0.04846 -0.41057 -0.17188 1.13437 6 1PX 0.03819 0.18113 -0.07703 0.02258 -0.06423 7 1PY 0.43484 -0.07837 -0.59019 -0.25324 -0.03829 8 1PZ 0.17203 0.03894 -0.29121 0.00324 -0.01726 9 3 C 1S 0.00155 -0.01792 0.00453 0.00184 -0.03820 10 1PX -0.00325 0.01595 0.00123 0.01248 0.02458 11 1PY 0.00269 0.01591 -0.00100 0.02566 0.01274 12 1PZ -0.00649 -0.00476 -0.02133 0.02002 -0.00722 13 4 C 1S 0.31988 0.18841 0.34962 -0.31519 -0.00257 14 1PX -0.18722 0.74411 -0.34256 0.41005 0.01458 15 1PY -0.34617 -0.33979 -0.18497 0.24484 0.00966 16 1PZ 0.32021 0.41186 0.29110 -0.08277 0.00294 17 5 H 1S 0.03602 0.02282 0.02903 -0.02835 0.01299 18 6 H 1S -0.00379 0.00383 -0.00283 0.00490 0.53718 19 7 C 1S -0.01524 -0.04211 0.01462 -0.00538 -0.01489 20 1PX 0.00748 0.04167 -0.00606 0.00965 0.00568 21 1PY -0.00454 -0.05757 0.01063 -0.01545 0.01754 22 1PZ -0.00963 0.00616 0.01345 0.00514 -0.01281 23 8 C 1S -0.00144 0.00856 -0.00095 0.00771 0.23762 24 1PX 0.00041 -0.00687 -0.00745 -0.01644 -0.37884 25 1PY 0.00247 0.03094 -0.01127 -0.00237 0.11129 26 1PZ 0.00411 0.02131 -0.01335 -0.00035 0.17446 27 9 S 1S -0.00781 0.03394 0.00066 0.01809 0.06620 28 1PX 0.00680 -0.02674 0.01769 -0.00826 0.26106 29 1PY 0.02455 -0.02320 -0.02536 -0.03909 -0.05924 30 1PZ 0.00844 -0.01311 -0.00580 -0.00472 0.26286 31 1D 0 -0.00105 -0.01367 0.00184 -0.00257 0.06094 32 1D+1 -0.00002 -0.01452 0.00363 -0.00836 0.08323 33 1D-1 0.01750 -0.01076 -0.02715 -0.01851 0.01312 34 1D+2 -0.00967 0.01267 0.00735 0.01354 0.02204 35 1D-2 0.00534 -0.00572 -0.00622 -0.00688 0.02221 36 10 O 1S -0.00547 0.01822 -0.00303 0.01284 0.01394 37 1PX -0.00498 0.07081 -0.02517 0.03172 -0.01368 38 1PY -0.00100 0.03239 0.00208 0.01097 0.02382 39 1PZ -0.02476 0.07901 -0.00356 0.04032 -0.02151 40 11 C 1S 0.00347 0.00580 -0.00357 0.00017 0.01759 41 1PX -0.00721 -0.03093 0.01017 -0.00692 -0.02147 42 1PY -0.00150 -0.01320 0.00390 -0.00421 -0.00260 43 1PZ 0.00116 -0.02451 0.00618 -0.01012 0.01307 44 12 C 1S 0.01429 -0.01023 -0.01858 -0.01299 -0.01576 45 1PX -0.03192 0.00329 0.04801 0.01932 0.03413 46 1PY -0.00481 -0.02288 0.01428 -0.00527 -0.00247 47 1PZ -0.03546 -0.01524 0.05987 0.01622 -0.00601 48 13 H 1S -0.00121 -0.01191 0.00268 -0.00299 0.00498 49 14 H 1S -0.00126 0.00434 0.00060 0.00193 -0.00842 50 15 H 1S -0.00349 0.00616 0.00402 0.00533 0.05277 51 16 H 1S 0.00224 0.00004 -0.00303 -0.00237 -0.01969 52 17 H 1S -0.01640 -0.00952 -0.00245 0.01246 0.04376 53 18 H 1S 0.58185 -0.22771 0.13367 0.74376 -0.01811 54 19 O 1S 0.00987 -0.01047 -0.01018 -0.01196 0.00808 55 1PX 0.00092 0.02427 -0.01652 0.00773 -0.09584 56 1PY 0.01764 -0.01575 -0.02161 -0.01708 0.02858 57 1PZ 0.02405 -0.01198 -0.02943 -0.02279 -0.09201 6 7 8 9 10 6 1PX 1.08973 7 1PY 0.01682 1.06046 8 1PZ 0.02609 -0.05200 1.13004 9 3 C 1S 0.01040 -0.01904 0.02173 1.10020 10 1PX -0.07108 0.01126 -0.03966 0.09158 0.81677 11 1PY -0.00578 -0.02390 -0.02515 0.06474 -0.02173 12 1PZ -0.02727 -0.02836 -0.04281 -0.01400 -0.08203 13 4 C 1S -0.00260 -0.01090 0.00671 0.23392 -0.10703 14 1PX -0.04843 0.03255 -0.02854 0.08745 0.12905 15 1PY 0.01036 0.02190 0.02243 -0.15158 0.03967 16 1PZ -0.02165 -0.01310 0.00014 -0.41270 0.18857 17 5 H 1S -0.00003 0.00511 0.00084 0.55243 0.26438 18 6 H 1S -0.28839 -0.54074 0.53672 0.01372 -0.00248 19 7 C 1S -0.02662 0.00128 0.01867 0.24066 0.26974 20 1PX 0.01128 -0.01111 -0.00270 -0.26262 -0.16340 21 1PY 0.02784 0.00239 -0.03107 0.34736 0.38364 22 1PZ -0.02915 0.00617 0.01404 -0.04105 -0.01535 23 8 C 1S 0.41780 -0.12983 -0.18726 -0.00990 -0.02218 24 1PX -0.47877 0.20468 0.29985 -0.01030 0.00593 25 1PY 0.19964 0.03338 -0.05189 -0.01057 -0.02642 26 1PZ 0.32757 -0.07798 0.00437 0.00853 0.01751 27 9 S 1S -0.10732 0.01145 -0.14577 0.04105 -0.07614 28 1PX -0.28311 0.03813 -0.44856 0.00561 0.05050 29 1PY 0.09072 0.07781 0.10590 0.03730 -0.00770 30 1PZ -0.36918 0.03993 -0.35068 -0.01321 -0.04220 31 1D 0 -0.10869 0.00658 -0.07619 -0.01049 0.01559 32 1D+1 -0.09430 0.01857 -0.13974 -0.00698 0.01097 33 1D-1 -0.01938 0.04938 -0.02006 0.00614 -0.03282 34 1D+2 -0.01041 -0.00502 -0.05663 0.00749 -0.03386 35 1D-2 -0.03617 0.02206 -0.03612 0.00234 0.01111 36 10 O 1S -0.03408 -0.00736 -0.01846 0.07378 -0.24939 37 1PX 0.01272 0.01008 0.00828 0.32773 -0.55013 38 1PY -0.02825 0.01491 -0.06254 0.08623 -0.19589 39 1PZ 0.02007 -0.00527 0.04562 0.17581 -0.36439 40 11 C 1S 0.03193 -0.00851 -0.01430 -0.01917 -0.00937 41 1PX -0.03654 0.01075 0.01366 0.01497 0.02498 42 1PY 0.00173 -0.00048 0.00002 -0.03500 0.00468 43 1PZ 0.02557 -0.00939 -0.01156 -0.00845 0.02009 44 12 C 1S -0.01245 0.01700 -0.00674 0.01741 0.02266 45 1PX 0.01565 -0.01374 -0.03372 -0.01000 -0.00799 46 1PY -0.03721 0.00167 -0.00748 0.02095 0.03499 47 1PZ -0.02169 -0.00449 -0.02943 -0.01034 -0.00083 48 13 H 1S 0.00505 -0.00049 -0.00485 0.05585 0.04936 49 14 H 1S -0.01351 0.00259 0.00874 -0.02087 -0.01543 50 15 H 1S 0.07239 -0.02998 -0.02768 0.00485 0.00095 51 16 H 1S -0.02394 0.00883 0.01032 -0.00750 -0.00851 52 17 H 1S 0.00879 0.07460 0.02997 -0.02252 0.01324 53 18 H 1S -0.00111 -0.02730 -0.01694 0.04393 -0.01327 54 19 O 1S -0.01209 0.01693 -0.00247 0.00094 0.00193 55 1PX 0.10907 -0.01777 0.15972 0.00189 -0.03653 56 1PY -0.03972 0.01691 -0.00693 -0.00001 -0.02364 57 1PZ 0.12048 0.00542 0.12917 -0.01170 0.05185 11 12 13 14 15 11 1PY 0.97642 12 1PZ -0.07713 0.95006 13 4 C 1S 0.15133 0.42363 1.12911 14 1PX 0.05673 0.19617 0.01872 1.03395 15 1PY -0.00013 -0.22229 0.06715 0.00361 1.07395 16 1PZ -0.24470 -0.56560 -0.01083 0.01147 0.01817 17 5 H 1S 0.56350 -0.50957 -0.01965 -0.00911 0.01161 18 6 H 1S -0.00161 0.00417 0.03753 -0.02537 -0.03148 19 7 C 1S -0.38219 0.03272 -0.01073 0.00015 0.00929 20 1PX 0.37862 -0.00501 0.00985 0.00580 -0.01214 21 1PY -0.40470 0.05991 -0.01213 0.01787 0.00636 22 1PZ 0.07595 0.10856 0.00424 0.02749 -0.02316 23 8 C 1S 0.01771 -0.01005 -0.01416 -0.04760 0.02036 24 1PX 0.02708 -0.00621 0.00388 0.06435 -0.02077 25 1PY 0.01545 -0.00190 -0.01032 -0.02671 0.01057 26 1PZ -0.02443 0.00673 -0.00229 -0.03701 0.01103 27 9 S 1S -0.02242 -0.04563 0.00045 0.01199 -0.00372 28 1PX 0.03883 0.01300 -0.01455 0.08343 -0.01261 29 1PY 0.00366 -0.01968 -0.00785 -0.07307 0.01267 30 1PZ -0.03478 0.00333 -0.00566 0.08168 -0.00881 31 1D 0 0.00464 0.00610 0.00566 0.02722 -0.00658 32 1D+1 0.00872 0.00547 -0.00533 0.02233 -0.00239 33 1D-1 -0.01842 -0.01013 -0.00422 -0.00526 0.00620 34 1D+2 -0.01887 -0.01119 0.00888 0.02247 -0.00645 35 1D-2 0.00575 0.00339 -0.00645 0.01049 0.00081 36 10 O 1S -0.09529 -0.10657 0.00867 0.03898 -0.00579 37 1PX -0.28011 -0.30246 0.01606 0.00709 0.00591 38 1PY 0.07710 -0.06376 -0.03121 -0.01100 0.00902 39 1PZ -0.12150 -0.01436 -0.06324 -0.03378 0.03053 40 11 C 1S 0.00345 0.00856 0.01544 -0.00213 -0.00804 41 1PX -0.02294 0.00646 -0.03699 -0.01090 0.01941 42 1PY 0.02056 0.00010 -0.01325 -0.01941 0.01076 43 1PZ 0.01743 0.00054 -0.02209 -0.02773 0.01538 44 12 C 1S -0.02750 0.00434 0.00207 0.01002 -0.00280 45 1PX 0.01512 -0.00113 -0.00439 -0.02211 0.00620 46 1PY -0.03113 0.00519 0.00189 0.00494 -0.00271 47 1PZ 0.01191 0.00103 -0.00533 -0.01380 0.00473 48 13 H 1S -0.06356 0.00038 -0.00673 0.00129 0.00455 49 14 H 1S 0.02245 -0.00192 0.00380 0.00149 -0.00344 50 15 H 1S -0.00723 0.00049 -0.00112 -0.01528 0.00460 51 16 H 1S 0.01231 -0.00230 -0.00086 0.00532 -0.00097 52 17 H 1S -0.00187 -0.01859 0.58244 0.10996 0.76100 53 18 H 1S 0.02706 0.07541 -0.01598 0.01192 0.01500 54 19 O 1S -0.00103 0.00244 -0.00217 -0.00835 0.00248 55 1PX -0.01848 -0.01055 0.00442 -0.04123 0.00758 56 1PY -0.01244 0.00435 -0.00398 -0.00541 0.00441 57 1PZ 0.02177 0.01644 0.00007 -0.05613 0.00958 16 17 18 19 20 16 1PZ 1.01314 17 5 H 1S 0.02687 0.85107 18 6 H 1S 0.02643 0.00806 0.82108 19 7 C 1S 0.02198 -0.01624 0.03865 1.10901 20 1PX -0.02616 0.02105 -0.01967 -0.02339 0.97873 21 1PY 0.03260 -0.02164 -0.03720 0.01159 0.00459 22 1PZ -0.00109 -0.00322 0.03229 0.00960 0.00790 23 8 C 1S -0.01165 0.03596 0.00204 0.27932 -0.16005 24 1PX 0.03135 0.02151 -0.00205 0.17069 0.04111 25 1PY 0.00057 0.03491 -0.00590 0.31957 -0.13443 26 1PZ -0.00976 -0.03590 0.01065 -0.30146 0.20973 27 9 S 1S -0.00239 0.01533 -0.00068 -0.00841 0.00363 28 1PX 0.03383 0.07027 -0.03154 -0.02588 0.01863 29 1PY -0.00031 0.05165 -0.02444 0.00676 -0.01818 30 1PZ 0.03644 -0.05246 0.01813 0.00262 0.01352 31 1D 0 -0.00348 -0.00840 0.01338 -0.00215 0.00503 32 1D+1 0.01022 0.00001 -0.01556 -0.00088 0.00211 33 1D-1 0.00712 -0.01732 -0.02341 0.00549 -0.00301 34 1D+2 -0.01294 -0.01798 -0.01250 -0.00868 0.00713 35 1D-2 0.01045 0.02073 -0.00616 -0.00889 0.00825 36 10 O 1S -0.00549 -0.01084 0.01125 0.01043 0.00283 37 1PX -0.01476 -0.01468 -0.01004 -0.04709 0.02907 38 1PY 0.03923 0.00434 -0.03388 0.05065 -0.02409 39 1PZ 0.07989 -0.00398 0.03232 0.00134 0.00468 40 11 C 1S -0.02544 -0.00866 -0.00522 0.33601 0.42339 41 1PX 0.05631 0.00730 0.00488 -0.44969 -0.18837 42 1PY 0.01612 0.00647 0.00044 0.04000 0.22881 43 1PZ 0.02691 -0.00341 -0.00580 0.27455 0.62803 44 12 C 1S 0.00243 -0.00670 -0.01016 -0.01144 0.00226 45 1PX -0.00690 0.00294 -0.00133 -0.00698 0.00413 46 1PY 0.00187 -0.00811 -0.01412 -0.02213 0.01788 47 1PZ -0.00456 0.00494 0.00080 0.01897 -0.00990 48 13 H 1S 0.01275 0.00194 -0.00231 -0.00581 -0.00644 49 14 H 1S -0.00533 0.01900 0.00852 -0.00921 -0.01597 50 15 H 1S -0.00463 -0.00337 0.00721 -0.01609 0.00651 51 16 H 1S 0.00250 0.00924 0.01719 0.05397 -0.02329 52 17 H 1S 0.16534 -0.00729 -0.00972 0.02751 -0.02896 53 18 H 1S -0.01281 -0.01429 -0.01278 0.00303 -0.00070 54 19 O 1S 0.00432 0.00209 -0.00027 0.00331 -0.00318 55 1PX -0.01506 -0.02891 0.01670 0.01190 -0.01240 56 1PY 0.01426 -0.02284 0.01322 0.01180 -0.00787 57 1PZ -0.01323 0.02358 -0.01416 0.00687 -0.01015 21 22 23 24 25 21 1PY 0.97778 22 1PZ 0.00834 0.98160 23 8 C 1S -0.32446 0.30262 1.08587 24 1PX -0.17077 0.23316 0.00739 0.92593 25 1PY -0.22669 0.36642 0.00488 0.00833 0.95255 26 1PZ 0.38904 -0.13428 -0.00910 0.02575 0.00380 27 9 S 1S -0.01235 -0.00261 0.01136 -0.00781 0.01250 28 1PX -0.03119 -0.00368 0.01275 -0.02772 0.00021 29 1PY 0.00494 -0.01077 0.00018 0.00951 0.01003 30 1PZ 0.02415 0.01648 -0.01769 0.02781 -0.01026 31 1D 0 0.00016 0.00387 -0.01342 0.01967 -0.00773 32 1D+1 0.00822 -0.00119 0.00296 -0.01517 -0.00134 33 1D-1 0.01187 0.00185 -0.00761 0.01189 -0.00389 34 1D+2 -0.01165 0.00075 0.01243 -0.02200 0.00664 35 1D-2 -0.00893 0.00071 -0.00568 0.01197 -0.00145 36 10 O 1S 0.02815 0.01215 -0.00983 0.00928 -0.00638 37 1PX -0.05652 -0.00397 -0.01246 0.02200 0.00064 38 1PY 0.06307 0.00666 0.01483 -0.01880 0.00702 39 1PZ 0.00995 0.00418 -0.02379 0.01963 -0.01384 40 11 C 1S -0.04174 -0.25451 -0.01074 -0.00627 -0.00718 41 1PX 0.23181 0.62745 0.01533 0.00002 0.01898 42 1PY 0.29772 0.24498 0.02092 -0.00115 0.01630 43 1PZ 0.23891 0.39357 -0.01399 -0.00430 -0.01530 44 12 C 1S 0.01331 -0.00976 0.33657 0.22183 -0.42958 45 1PX 0.00157 0.00148 -0.23674 0.20757 0.46124 46 1PY 0.02120 -0.02090 0.46205 0.45955 -0.26160 47 1PZ -0.00633 0.01789 -0.11376 0.23616 0.40099 48 13 H 1S -0.01559 0.01042 -0.01685 -0.01096 -0.01565 49 14 H 1S 0.01456 -0.00289 0.05440 0.03092 0.05054 50 15 H 1S 0.01908 -0.01536 -0.01016 0.01443 0.00903 51 16 H 1S -0.05605 0.04917 -0.00770 -0.02321 0.00229 52 17 H 1S 0.03025 -0.00818 0.00664 -0.00371 0.00630 53 18 H 1S 0.00183 0.00429 0.02522 -0.03737 0.00740 54 19 O 1S 0.00617 0.00054 -0.00443 0.00525 -0.00120 55 1PX 0.01341 -0.00010 -0.01641 0.01442 -0.00983 56 1PY 0.02311 0.00370 -0.01950 0.01810 -0.01207 57 1PZ 0.00448 -0.00264 -0.00207 0.00339 0.00134 26 27 28 29 30 26 1PZ 0.94798 27 9 S 1S 0.01802 1.85371 28 1PX -0.03989 -0.28161 1.03373 29 1PY 0.01240 0.14134 -0.12081 0.76809 30 1PZ 0.00119 0.10225 0.00629 -0.00760 0.80305 31 1D 0 -0.00844 0.00512 0.02895 0.01669 0.01688 32 1D+1 -0.00567 -0.04020 0.03663 -0.04947 0.07983 33 1D-1 -0.00226 -0.02966 0.01884 -0.12651 -0.07381 34 1D+2 0.00180 0.07211 -0.06000 0.10676 0.07592 35 1D-2 -0.00456 -0.07057 0.04440 0.01108 -0.03299 36 10 O 1S 0.00234 0.00610 0.13880 0.15335 -0.13764 37 1PX 0.01100 -0.06748 -0.02358 -0.27328 0.14191 38 1PY 0.00999 -0.15447 -0.40270 -0.18193 0.36177 39 1PZ 0.00196 0.03076 0.31233 0.32206 -0.06160 40 11 C 1S 0.00751 0.00482 0.00286 -0.00214 0.00189 41 1PX -0.00845 -0.00161 -0.01165 0.00034 0.00286 42 1PY -0.00704 0.00585 -0.00285 -0.00510 0.00494 43 1PZ 0.01441 0.01131 -0.00205 -0.00407 0.00549 44 12 C 1S 0.10600 0.00322 0.01256 -0.00123 0.01593 45 1PX 0.23739 0.00049 0.04425 -0.01274 0.02514 46 1PY 0.39868 0.00475 0.05174 -0.01334 0.05223 47 1PZ 0.55765 0.00272 0.07104 -0.01786 0.05343 48 13 H 1S 0.01682 -0.00253 -0.00535 0.00363 -0.00037 49 14 H 1S -0.05003 0.00049 0.00066 -0.00136 -0.00032 50 15 H 1S -0.01955 0.00182 -0.00349 0.00024 -0.00852 51 16 H 1S 0.00922 0.00012 0.00468 -0.00010 0.00161 52 17 H 1S 0.00345 0.00474 -0.00020 0.00772 0.01005 53 18 H 1S 0.00779 0.01434 0.02801 -0.01577 0.02216 54 19 O 1S -0.00049 0.07823 0.02265 -0.30737 -0.18178 55 1PX 0.00005 0.09572 0.42981 0.09458 -0.00627 56 1PY -0.01158 0.20398 0.20823 -0.43372 -0.58263 57 1PZ -0.00081 0.10854 0.05026 -0.55667 0.17704 31 32 33 34 35 31 1D 0 0.06488 32 1D+1 0.02998 0.05171 33 1D-1 0.02661 0.02402 0.06995 34 1D+2 0.04729 0.00170 -0.01426 0.08309 35 1D-2 -0.01340 0.02966 -0.00947 -0.03484 0.09435 36 10 O 1S -0.00788 -0.00180 -0.03889 -0.04082 0.03545 37 1PX 0.03645 -0.00987 0.04717 0.13545 -0.02895 38 1PY 0.02578 0.08900 0.15119 -0.02844 -0.15872 39 1PZ -0.13146 0.00153 -0.00291 -0.15010 0.16006 40 11 C 1S -0.00069 0.00044 0.00013 0.00328 -0.00004 41 1PX 0.00074 -0.00252 0.00361 0.00030 -0.00094 42 1PY 0.00016 -0.00232 0.00231 0.00517 0.00020 43 1PZ -0.00062 -0.00224 0.00350 0.00786 0.00022 44 12 C 1S 0.00479 0.00365 0.00457 -0.00182 0.00260 45 1PX 0.00729 0.00893 -0.00022 0.00057 0.00441 46 1PY 0.01568 0.00989 0.00789 -0.00592 0.00786 47 1PZ 0.01666 0.01258 0.00600 -0.00355 0.00995 48 13 H 1S -0.00066 0.00097 0.00128 -0.00265 -0.00185 49 14 H 1S 0.00037 -0.00141 -0.00056 0.00089 0.00068 50 15 H 1S -0.00426 0.00067 -0.00320 0.00314 -0.00282 51 16 H 1S 0.00127 -0.00020 0.00097 -0.00053 0.00135 52 17 H 1S -0.00153 0.00022 0.00731 -0.00140 0.00183 53 18 H 1S 0.00560 0.00497 -0.00600 0.00854 0.00005 54 19 O 1S -0.01118 0.00054 0.05275 -0.05341 0.00353 55 1PX -0.01732 -0.18186 -0.02023 0.05869 -0.32998 56 1PY 0.09340 0.05529 0.26121 -0.09411 -0.00563 57 1PZ -0.25915 -0.06765 -0.06800 -0.25038 0.04654 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX -0.11770 1.42525 38 1PY 0.07164 -0.21876 1.61752 39 1PZ -0.17999 -0.14542 0.12682 1.64922 40 11 C 1S 0.00489 0.01923 -0.00080 0.01148 1.12114 41 1PX 0.00635 0.02855 -0.01004 0.01099 0.05942 42 1PY 0.01181 0.04967 -0.00995 0.02400 -0.00403 43 1PZ 0.01921 0.08578 -0.01820 0.03866 -0.03467 44 12 C 1S 0.00336 -0.00009 0.00295 0.00330 -0.01604 45 1PX 0.00055 -0.00061 -0.00369 -0.00553 -0.01399 46 1PY 0.00821 0.00091 -0.00162 0.00477 -0.00118 47 1PZ 0.00393 0.00100 -0.00552 -0.00481 0.00795 48 13 H 1S 0.00081 -0.01421 0.00892 -0.00331 0.55401 49 14 H 1S -0.00015 0.00598 -0.00452 0.00147 0.55702 50 15 H 1S -0.00167 -0.00321 0.00366 -0.00333 0.00023 51 16 H 1S -0.00078 0.00085 -0.00156 -0.00118 0.00639 52 17 H 1S 0.01037 0.02732 0.00597 0.03004 -0.00295 53 18 H 1S 0.00619 0.00415 -0.00087 -0.00244 0.00388 54 19 O 1S 0.01447 -0.03208 0.02763 0.05290 -0.00077 55 1PX -0.06469 -0.00097 0.16025 -0.12495 -0.00032 56 1PY -0.03681 -0.01464 0.18941 0.00918 -0.00111 57 1PZ 0.08436 -0.07192 -0.06946 0.10329 -0.00376 41 42 43 44 45 41 1PX 1.03337 42 1PY -0.02610 1.12302 43 1PZ 0.00162 -0.05311 1.03424 44 12 C 1S -0.00645 0.01295 -0.00582 1.12039 45 1PX -0.06995 -0.04125 -0.09157 0.03167 1.10699 46 1PY -0.04839 -0.05210 -0.07936 -0.05605 0.02072 47 1PZ -0.08415 -0.08744 -0.13296 0.01804 -0.05281 48 13 H 1S 0.47801 -0.64880 0.06856 0.00114 0.00581 49 14 H 1S 0.23386 0.58169 -0.51018 0.00571 0.00527 50 15 H 1S -0.00083 -0.00707 0.00784 0.55475 0.69476 51 16 H 1S 0.00327 -0.00366 0.00132 0.55683 -0.32752 52 17 H 1S 0.00905 0.00203 0.00510 0.00373 -0.00583 53 18 H 1S -0.00720 -0.00211 -0.00278 -0.00295 0.01198 54 19 O 1S 0.00083 -0.00099 -0.00123 0.00123 0.00099 55 1PX 0.00934 0.00659 0.00976 -0.00321 -0.01033 56 1PY 0.00693 0.00299 0.00416 0.00502 0.00784 57 1PZ -0.00183 -0.00774 -0.01155 -0.00521 -0.00975 46 47 48 49 50 46 1PY 1.04191 47 1PZ -0.01404 1.09080 48 13 H 1S 0.00734 -0.00624 0.83930 49 14 H 1S -0.00200 -0.00139 0.00362 0.84308 50 15 H 1S -0.21472 -0.35154 0.03325 -0.00187 0.83723 51 16 H 1S -0.52072 0.52334 -0.00226 0.00691 0.00719 52 17 H 1S 0.00042 -0.00640 0.00679 -0.00255 0.00060 53 18 H 1S 0.00276 0.01220 -0.00037 0.00020 0.00587 54 19 O 1S 0.00423 0.00336 0.00117 -0.00037 -0.00096 55 1PX -0.00858 -0.01503 0.00252 -0.00022 0.00017 56 1PY 0.01782 0.01726 0.00302 -0.00095 -0.00483 57 1PZ -0.01578 -0.01750 0.00288 -0.00066 0.00146 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S -0.00003 0.83581 53 18 H 1S -0.00204 -0.00796 0.85033 54 19 O 1S 0.00036 0.00255 -0.00313 1.88302 55 1PX -0.00053 0.00213 -0.01207 0.00457 1.73936 56 1PY -0.00005 0.00601 -0.00575 -0.23645 -0.06480 57 1PZ 0.00053 0.00030 -0.01721 -0.13559 0.00827 56 57 56 1PY 1.41156 57 1PZ -0.15225 1.61879 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX 0.00000 0.99175 3 1PY 0.00000 0.00000 0.94890 4 1PZ 0.00000 0.00000 0.00000 1.04549 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13437 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08973 7 1PY 0.00000 1.06046 8 1PZ 0.00000 0.00000 1.13004 9 3 C 1S 0.00000 0.00000 0.00000 1.10020 10 1PX 0.00000 0.00000 0.00000 0.00000 0.81677 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.97642 12 1PZ 0.00000 0.95006 13 4 C 1S 0.00000 0.00000 1.12911 14 1PX 0.00000 0.00000 0.00000 1.03395 15 1PY 0.00000 0.00000 0.00000 0.00000 1.07395 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.01314 17 5 H 1S 0.00000 0.85107 18 6 H 1S 0.00000 0.00000 0.82108 19 7 C 1S 0.00000 0.00000 0.00000 1.10901 20 1PX 0.00000 0.00000 0.00000 0.00000 0.97873 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97778 22 1PZ 0.00000 0.98160 23 8 C 1S 0.00000 0.00000 1.08587 24 1PX 0.00000 0.00000 0.00000 0.92593 25 1PY 0.00000 0.00000 0.00000 0.00000 0.95255 26 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PZ 0.94798 27 9 S 1S 0.00000 1.85371 28 1PX 0.00000 0.00000 1.03373 29 1PY 0.00000 0.00000 0.00000 0.76809 30 1PZ 0.00000 0.00000 0.00000 0.00000 0.80305 31 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 32 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 33 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 34 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1D 0 0.06488 32 1D+1 0.00000 0.05171 33 1D-1 0.00000 0.00000 0.06995 34 1D+2 0.00000 0.00000 0.00000 0.08309 35 1D-2 0.00000 0.00000 0.00000 0.00000 0.09435 36 10 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 10 O 1S 1.88041 37 1PX 0.00000 1.42525 38 1PY 0.00000 0.00000 1.61752 39 1PZ 0.00000 0.00000 0.00000 1.64922 40 11 C 1S 0.00000 0.00000 0.00000 0.00000 1.12114 41 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 12 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PX 1.03337 42 1PY 0.00000 1.12302 43 1PZ 0.00000 0.00000 1.03424 44 12 C 1S 0.00000 0.00000 0.00000 1.12039 45 1PX 0.00000 0.00000 0.00000 0.00000 1.10699 46 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 49 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PY 1.04191 47 1PZ 0.00000 1.09080 48 13 H 1S 0.00000 0.00000 0.83930 49 14 H 1S 0.00000 0.00000 0.00000 0.84308 50 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.83723 51 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 53 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 16 H 1S 0.83919 52 17 H 1S 0.00000 0.83581 53 18 H 1S 0.00000 0.00000 0.85033 54 19 O 1S 0.00000 0.00000 0.00000 1.88302 55 1PX 0.00000 0.00000 0.00000 0.00000 1.73936 56 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 1PY 1.41156 57 1PZ 0.00000 1.61879 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99175 3 1PY 0.94890 4 1PZ 1.04549 5 2 C 1S 1.13437 6 1PX 1.08973 7 1PY 1.06046 8 1PZ 1.13004 9 3 C 1S 1.10020 10 1PX 0.81677 11 1PY 0.97642 12 1PZ 0.95006 13 4 C 1S 1.12911 14 1PX 1.03395 15 1PY 1.07395 16 1PZ 1.01314 17 5 H 1S 0.85107 18 6 H 1S 0.82108 19 7 C 1S 1.10901 20 1PX 0.97873 21 1PY 0.97778 22 1PZ 0.98160 23 8 C 1S 1.08587 24 1PX 0.92593 25 1PY 0.95255 26 1PZ 0.94798 27 9 S 1S 1.85371 28 1PX 1.03373 29 1PY 0.76809 30 1PZ 0.80305 31 1D 0 0.06488 32 1D+1 0.05171 33 1D-1 0.06995 34 1D+2 0.08309 35 1D-2 0.09435 36 10 O 1S 1.88041 37 1PX 1.42525 38 1PY 1.61752 39 1PZ 1.64922 40 11 C 1S 1.12114 41 1PX 1.03337 42 1PY 1.12302 43 1PZ 1.03424 44 12 C 1S 1.12039 45 1PX 1.10699 46 1PY 1.04191 47 1PZ 1.09080 48 13 H 1S 0.83930 49 14 H 1S 0.84308 50 15 H 1S 0.83723 51 16 H 1S 0.83919 52 17 H 1S 0.83581 53 18 H 1S 0.85033 54 19 O 1S 1.88302 55 1PX 1.73936 56 1PY 1.41156 57 1PZ 1.61879 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095697 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414606 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.843449 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.250157 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.851074 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.821080 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.047120 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 3.912320 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 4.822578 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 6.572396 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311775 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.360085 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 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 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.839296 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843084 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.837232 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.839187 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.835806 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.850329 19 O 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 H 0.000000 6 H 0.000000 7 C 0.000000 8 C 0.000000 9 S 0.000000 10 O 0.000000 11 C 0.000000 12 C 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 O 6.652731 Mulliken charges: 1 1 C -0.095697 2 C -0.414606 3 C 0.156551 4 C -0.250157 5 H 0.148926 6 H 0.178920 7 C -0.047120 8 C 0.087680 9 S 1.177422 10 O -0.572396 11 C -0.311775 12 C -0.360085 13 H 0.160704 14 H 0.156916 15 H 0.162768 16 H 0.160813 17 H 0.164194 18 H 0.149671 19 O -0.652731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053974 2 C -0.235686 3 C 0.305476 4 C -0.085963 7 C -0.047120 8 C 0.087680 9 S 1.177422 10 O -0.572396 11 C 0.005846 12 C -0.036504 19 O -0.652731 APT charges: 1 1 C -0.051655 2 C -0.547148 3 C 0.368519 4 C -0.365456 5 H 0.104684 6 H 0.170812 7 C -0.046799 8 C 0.177726 9 S 1.409524 10 O -0.772918 11 C -0.393346 12 C -0.468746 13 H 0.170109 14 H 0.202105 15 H 0.175459 16 H 0.205941 17 H 0.202665 18 H 0.173207 19 O -0.714676 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121552 2 C -0.376336 3 C 0.473203 4 C -0.162791 7 C -0.046799 8 C 0.177726 9 S 1.409524 10 O -0.772918 11 C -0.021132 12 C -0.087347 19 O -0.714676 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7562 Y= 1.5138 Z= 3.5022 Tot= 3.8895 N-N= 3.528267696354D+02 E-N=-6.337256813558D+02 KE=-3.453663446268D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173087 -0.998815 2 O -1.112659 -0.981498 3 O -1.038909 -0.956344 4 O -1.012029 -1.000961 5 O -0.983482 -0.946037 6 O -0.903097 -0.878574 7 O -0.865725 -0.847377 8 O -0.798877 -0.728257 9 O -0.781776 -0.749486 10 O -0.711302 -0.715801 11 O -0.645867 -0.621749 12 O -0.637443 -0.551003 13 O -0.613030 -0.595399 14 O -0.597670 -0.544826 15 O -0.556911 -0.514844 16 O -0.547792 -0.455868 17 O -0.527852 -0.491487 18 O -0.519106 -0.510235 19 O -0.504809 -0.471575 20 O -0.494275 -0.421078 21 O -0.472670 -0.400593 22 O -0.467087 -0.398308 23 O -0.452899 -0.421656 24 O -0.433331 -0.421731 25 O -0.409216 -0.345633 26 O -0.397241 -0.289680 27 O -0.387878 -0.366407 28 O -0.360096 -0.364145 29 O -0.321856 -0.278952 30 V -0.008860 -0.212872 31 V -0.001723 -0.250385 32 V 0.017881 -0.189963 33 V 0.034460 -0.194929 34 V 0.041620 -0.142591 35 V 0.063329 -0.236787 36 V 0.113758 -0.216512 37 V 0.116527 -0.147313 38 V 0.126977 -0.230008 39 V 0.135473 -0.201788 40 V 0.136039 -0.215789 41 V 0.148337 -0.241103 42 V 0.183326 -0.237995 43 V 0.188813 -0.256883 44 V 0.201558 -0.213088 45 V 0.202659 -0.185803 46 V 0.203842 -0.173080 47 V 0.204274 -0.194897 48 V 0.206952 -0.169183 49 V 0.209803 -0.164225 50 V 0.211838 -0.215124 51 V 0.213484 -0.223886 52 V 0.221160 -0.246276 53 V 0.223843 -0.241910 54 V 0.228173 -0.129179 55 V 0.232247 -0.122738 56 V 0.235156 -0.246440 57 V 0.267653 -0.036077 Total kinetic energy from orbitals=-3.453663446268D+01 Exact polarizability: 89.175 7.483 110.086 -9.825 -12.791 79.806 Approx polarizability: 63.265 7.820 92.956 -9.999 -9.844 63.870 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 --- -0.2951 -0.1256 -0.0291 1.1121 1.3793 1.8447 Low frequencies --- 55.7039 111.1511 177.5564 Diagonal vibrational polarizability: 31.2303788 11.5864012 24.4043511 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 -- 55.7039 111.1511 177.5564 Red. masses -- 4.0856 6.3258 5.3454 Frc consts -- 0.0075 0.0460 0.0993 IR Inten -- 0.3181 4.3202 4.9821 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.04 -0.04 -0.02 -0.13 -0.02 -0.16 0.00 0.04 2 6 0.04 0.02 0.00 0.02 -0.11 -0.09 0.01 0.01 0.02 3 6 -0.01 -0.02 -0.06 0.02 -0.03 0.00 0.08 0.08 0.13 4 6 -0.02 0.03 -0.08 -0.04 -0.09 0.01 -0.16 0.04 0.08 5 1 -0.04 -0.03 -0.10 0.03 0.01 0.04 0.11 0.14 0.21 6 1 0.07 0.04 0.04 0.03 -0.16 -0.14 0.00 -0.04 -0.04 7 6 0.06 0.04 0.03 0.07 0.00 0.00 0.06 0.07 0.08 8 6 -0.01 -0.01 -0.06 0.10 -0.01 0.00 0.03 0.05 0.03 9 16 -0.02 0.00 0.05 -0.05 0.07 0.00 0.09 0.04 -0.06 10 8 0.02 -0.09 -0.05 0.08 -0.07 -0.09 0.22 -0.07 -0.09 11 6 0.19 0.16 0.23 0.09 0.06 0.02 -0.11 -0.06 -0.18 12 6 -0.11 -0.10 -0.23 0.27 0.12 0.18 -0.05 -0.03 -0.13 13 1 0.26 0.23 0.33 0.12 0.09 0.02 -0.21 -0.15 -0.36 14 1 0.24 0.21 0.30 0.07 0.08 0.04 -0.16 -0.08 -0.23 15 1 -0.16 -0.14 -0.30 0.37 0.24 0.31 -0.07 -0.03 -0.17 16 1 -0.16 -0.15 -0.30 0.33 0.13 0.22 -0.11 -0.10 -0.24 17 1 -0.04 0.04 -0.11 -0.07 -0.09 0.04 -0.31 0.06 0.10 18 1 0.06 0.06 -0.03 -0.04 -0.17 -0.02 -0.30 -0.02 0.00 19 8 -0.12 -0.05 0.12 -0.41 0.07 -0.02 -0.09 -0.12 0.21 4 5 6 A A A Frequencies -- 226.4331 293.3194 302.7648 Red. masses -- 7.0796 6.4240 3.2774 Frc consts -- 0.2139 0.3256 0.1770 IR Inten -- 14.5796 5.3052 5.4920 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.08 -0.02 0.02 0.12 -0.01 0.13 -0.06 0.07 2 6 0.11 -0.01 0.13 0.00 0.10 0.00 0.00 -0.01 0.01 3 6 -0.02 -0.04 -0.02 0.06 0.05 0.07 -0.05 -0.03 -0.01 4 6 -0.22 0.06 -0.10 0.20 0.10 0.07 -0.02 -0.05 0.00 5 1 0.01 -0.07 -0.04 -0.07 0.02 -0.03 -0.01 -0.01 0.03 6 1 0.17 0.03 0.20 0.05 0.16 0.08 -0.05 -0.02 -0.03 7 6 0.04 0.00 0.08 0.10 0.08 0.04 -0.02 -0.03 0.01 8 6 0.09 0.00 0.11 0.03 0.10 0.04 0.00 -0.05 0.00 9 16 0.04 -0.02 0.19 0.02 -0.19 -0.03 0.01 0.05 0.01 10 8 0.07 -0.15 -0.07 0.04 -0.08 0.17 0.06 -0.09 -0.15 11 6 -0.04 -0.09 -0.04 0.00 0.12 -0.12 -0.06 0.22 -0.09 12 6 0.01 -0.08 -0.09 -0.18 0.01 0.07 -0.13 -0.08 0.15 13 1 -0.05 -0.10 -0.03 0.04 0.14 -0.26 0.10 0.35 -0.25 14 1 -0.10 -0.15 -0.14 -0.14 0.16 -0.15 -0.27 0.37 -0.03 15 1 -0.06 -0.11 -0.21 -0.20 -0.16 0.16 -0.14 -0.24 0.26 16 1 0.02 -0.13 -0.13 -0.38 0.08 0.04 -0.28 0.04 0.20 17 1 -0.46 0.13 -0.23 0.40 0.06 0.11 -0.01 -0.05 -0.01 18 1 -0.21 0.15 -0.07 -0.03 0.12 -0.03 0.32 -0.10 0.14 19 8 0.01 0.27 -0.31 -0.24 -0.09 -0.22 0.07 0.05 0.01 7 8 9 A A A Frequencies -- 345.4603 363.7227 392.4552 Red. masses -- 3.5136 6.8692 2.6572 Frc consts -- 0.2471 0.5354 0.2411 IR Inten -- 0.8976 35.0442 2.5086 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.00 0.13 0.13 0.02 -0.02 -0.06 0.08 -0.05 2 6 -0.04 0.04 0.06 0.17 -0.01 0.06 -0.06 0.02 0.06 3 6 -0.09 0.06 0.01 -0.05 0.03 -0.03 0.03 -0.08 0.00 4 6 0.02 0.03 0.05 -0.16 0.11 -0.10 0.13 0.00 -0.02 5 1 -0.09 0.07 0.02 0.11 -0.05 -0.03 0.09 -0.14 -0.04 6 1 -0.11 0.06 0.04 0.03 0.06 0.04 -0.13 0.10 0.09 7 6 -0.09 0.08 0.07 -0.11 -0.06 0.06 -0.05 -0.11 0.10 8 6 -0.07 0.05 0.05 0.11 -0.13 0.11 -0.05 -0.08 0.13 9 16 0.01 -0.03 -0.05 0.19 -0.01 -0.10 -0.02 0.02 -0.03 10 8 0.04 -0.10 -0.13 -0.16 0.26 0.04 0.02 -0.01 0.00 11 6 -0.09 -0.10 0.10 -0.10 0.02 0.08 -0.10 0.12 0.00 12 6 0.05 0.08 -0.09 0.02 -0.19 0.07 0.14 -0.05 -0.08 13 1 -0.20 -0.18 0.20 0.00 0.10 0.14 0.10 0.27 -0.14 14 1 0.02 -0.21 0.05 -0.17 0.01 0.03 -0.35 0.25 0.01 15 1 0.06 0.24 -0.19 -0.06 -0.32 0.00 0.13 0.20 -0.27 16 1 0.19 -0.03 -0.14 0.01 -0.11 0.15 0.37 -0.22 -0.13 17 1 0.13 0.01 0.07 -0.51 0.18 -0.21 0.30 -0.02 -0.03 18 1 0.60 -0.06 0.26 0.20 0.02 0.01 -0.18 0.18 -0.10 19 8 -0.04 -0.02 -0.07 -0.19 -0.07 -0.02 0.00 0.00 0.00 10 11 12 A A A Frequencies -- 445.4372 470.6426 512.2348 Red. masses -- 3.3248 2.9838 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1982 7.9490 10.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.03 -0.02 0.12 0.05 -0.02 0.00 0.05 0.21 2 6 0.02 0.00 -0.08 0.01 0.05 -0.05 0.04 0.10 0.14 3 6 -0.01 -0.04 0.00 0.07 0.02 0.10 0.01 -0.16 0.05 4 6 -0.03 0.03 -0.04 -0.11 0.17 -0.02 -0.08 -0.08 0.03 5 1 -0.05 -0.09 -0.08 0.07 -0.05 0.03 -0.02 -0.10 0.08 6 1 -0.04 -0.02 -0.13 0.01 0.11 0.02 0.01 0.04 0.04 7 6 0.15 0.08 0.17 0.01 -0.05 0.01 0.08 -0.11 -0.12 8 6 0.15 0.05 0.14 -0.08 -0.13 -0.12 0.02 0.09 0.05 9 16 -0.13 0.03 -0.05 -0.09 -0.01 -0.02 -0.04 0.03 -0.10 10 8 -0.07 0.00 0.05 0.08 -0.06 0.11 -0.05 -0.03 0.04 11 6 0.01 -0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 6 0.01 -0.07 -0.01 0.06 -0.03 0.02 -0.01 0.05 -0.03 13 1 0.12 0.06 0.09 -0.18 -0.16 -0.40 0.31 0.14 0.04 14 1 -0.23 -0.23 -0.39 0.19 0.27 0.36 0.02 -0.01 -0.14 15 1 0.18 0.05 0.24 0.09 0.04 0.03 -0.28 -0.13 -0.45 16 1 -0.28 -0.29 -0.42 0.18 0.01 0.13 0.24 0.22 0.28 17 1 -0.11 0.04 -0.07 -0.44 0.24 -0.13 -0.24 -0.01 -0.19 18 1 0.24 -0.09 0.03 0.20 -0.02 0.02 0.02 0.13 0.20 19 8 0.05 -0.01 0.02 0.03 -0.01 -0.01 -0.01 -0.01 -0.02 13 14 15 A A A Frequencies -- 562.0193 614.5640 618.2602 Red. masses -- 2.7390 1.8410 1.2963 Frc consts -- 0.5097 0.4097 0.2919 IR Inten -- 9.0200 6.2859 5.1238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 0.00 -0.04 0.09 0.10 0.02 0.00 -0.02 2 6 0.14 0.06 -0.07 0.04 0.10 -0.02 -0.02 0.00 -0.04 3 6 -0.10 0.04 0.06 -0.06 -0.06 0.05 0.02 0.03 0.03 4 6 0.07 0.08 0.11 0.00 0.03 0.07 -0.02 0.06 0.02 5 1 -0.13 0.06 0.07 -0.01 -0.02 0.12 0.05 0.04 0.05 6 1 0.14 0.04 -0.08 0.06 0.10 0.00 0.00 0.02 -0.02 7 6 -0.05 0.03 -0.02 -0.01 -0.07 -0.07 -0.05 -0.03 -0.04 8 6 0.15 -0.05 0.00 0.00 -0.05 -0.06 -0.03 -0.03 -0.05 9 16 -0.07 0.01 -0.02 0.02 -0.01 0.01 0.00 -0.01 0.01 10 8 -0.02 -0.05 -0.09 -0.03 0.02 -0.07 0.06 -0.01 0.03 11 6 -0.03 -0.02 0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 12 6 0.06 -0.12 0.03 0.03 -0.03 0.00 0.01 0.00 0.00 13 1 -0.14 -0.11 0.10 0.09 0.03 0.05 0.34 0.32 0.54 14 1 0.12 -0.08 0.07 0.03 -0.01 -0.01 -0.34 -0.29 -0.47 15 1 -0.21 -0.48 -0.25 0.38 0.27 0.52 -0.02 -0.02 -0.04 16 1 0.16 0.16 0.39 -0.28 -0.29 -0.45 0.07 0.05 0.10 17 1 0.32 0.02 0.19 0.08 0.04 -0.01 -0.11 0.07 0.03 18 1 -0.24 -0.02 -0.04 -0.12 0.05 0.08 0.02 -0.05 -0.01 19 8 0.02 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 630.4289 697.9746 751.2918 Red. masses -- 6.4463 3.5323 4.7993 Frc consts -- 1.5095 1.0139 1.5960 IR Inten -- 59.7658 47.3746 3.1244 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 0.04 -0.03 0.00 -0.01 0.04 0.06 2 6 -0.07 0.04 -0.06 0.15 -0.10 0.28 0.05 -0.01 0.15 3 6 0.07 0.00 0.00 0.09 0.11 -0.04 -0.04 -0.02 -0.01 4 6 -0.04 0.00 0.02 0.06 -0.05 -0.03 0.03 -0.05 -0.02 5 1 0.47 0.05 0.25 0.09 0.15 0.01 -0.08 -0.05 -0.06 6 1 -0.04 0.06 0.01 0.30 -0.07 0.34 0.16 0.04 0.23 7 6 0.09 -0.06 0.04 -0.10 0.03 -0.09 0.21 0.17 0.27 8 6 0.00 0.02 0.07 0.03 0.02 -0.01 -0.18 -0.17 -0.28 9 16 -0.12 -0.15 0.12 -0.12 -0.01 -0.05 0.01 0.01 -0.02 10 8 0.10 0.37 -0.26 0.09 0.04 -0.03 -0.09 0.03 -0.07 11 6 0.06 -0.01 -0.04 -0.05 0.03 0.03 0.02 -0.01 -0.04 12 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 0.02 13 1 0.12 0.03 -0.22 -0.07 0.02 0.18 0.02 -0.01 -0.02 14 1 -0.05 0.09 0.01 0.04 -0.03 0.02 -0.20 -0.22 -0.37 15 1 -0.16 -0.04 -0.33 0.14 0.01 0.32 0.03 -0.02 0.07 16 1 0.24 0.05 0.17 -0.28 -0.06 -0.20 0.21 0.19 0.34 17 1 -0.07 0.02 -0.01 -0.27 0.01 -0.04 0.13 -0.05 -0.06 18 1 0.25 -0.07 0.13 -0.34 0.26 -0.16 -0.25 0.22 -0.05 19 8 0.00 -0.09 -0.03 0.01 -0.03 -0.02 -0.01 0.00 -0.01 19 20 21 A A A Frequencies -- 821.3220 837.5819 864.4449 Red. masses -- 2.3190 3.9185 1.8653 Frc consts -- 0.9217 1.6197 0.8213 IR Inten -- 14.0420 3.1094 15.1027 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.01 -0.07 -0.13 0.09 0.18 -0.05 0.00 -0.06 2 6 -0.07 -0.08 0.14 -0.03 0.14 -0.06 0.09 -0.04 0.03 3 6 -0.05 0.10 0.00 0.08 0.07 -0.16 -0.01 -0.11 0.05 4 6 -0.09 0.10 0.00 -0.09 -0.20 -0.12 -0.07 0.03 -0.03 5 1 -0.12 0.14 0.01 0.05 0.12 -0.12 0.19 -0.18 0.05 6 1 -0.06 0.03 0.23 -0.04 0.08 -0.12 0.33 -0.07 0.11 7 6 0.06 0.00 -0.09 -0.05 0.08 0.00 -0.03 -0.06 0.05 8 6 -0.02 -0.06 0.05 0.06 -0.08 -0.05 0.02 0.07 -0.07 9 16 0.00 0.01 -0.02 -0.02 -0.01 0.00 -0.01 0.01 -0.01 10 8 0.00 0.00 0.00 0.11 0.02 0.12 0.03 0.03 0.02 11 6 0.12 0.00 -0.08 -0.07 0.05 0.02 -0.05 -0.03 0.06 12 6 0.02 -0.08 0.04 0.08 -0.10 0.00 0.00 0.09 -0.05 13 1 0.12 0.00 -0.01 -0.22 -0.07 0.18 0.06 0.06 -0.07 14 1 0.20 -0.07 -0.10 0.09 -0.09 -0.03 -0.24 0.10 0.09 15 1 0.04 0.03 -0.01 0.08 -0.24 0.14 -0.02 -0.13 0.12 16 1 0.13 -0.20 -0.02 -0.02 -0.01 0.05 -0.27 0.27 0.00 17 1 0.51 -0.06 0.33 0.35 -0.25 -0.12 0.51 -0.08 0.08 18 1 0.52 -0.03 0.12 0.42 0.13 0.32 0.41 -0.12 0.10 19 8 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 22 23 24 A A A Frequencies -- 932.0524 948.8133 966.8645 Red. masses -- 1.7887 1.5848 1.5876 Frc consts -- 0.9155 0.8406 0.8744 IR Inten -- 7.2828 9.8262 3.2034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.03 -0.03 -0.01 -0.14 0.02 -0.05 2 6 -0.08 -0.05 0.03 0.12 0.02 -0.05 0.06 0.02 -0.01 3 6 -0.02 -0.15 0.09 0.00 -0.05 0.01 0.02 0.02 0.00 4 6 0.05 0.02 0.00 -0.06 -0.01 -0.03 0.12 -0.04 0.05 5 1 0.11 -0.15 0.11 0.09 -0.07 0.03 -0.05 0.03 -0.01 6 1 -0.12 0.01 0.05 0.26 -0.02 0.01 0.26 0.00 0.09 7 6 -0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 0.01 0.01 8 6 0.02 0.00 0.00 -0.03 0.01 0.01 -0.01 0.00 -0.01 9 16 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 10 8 0.02 0.03 -0.01 0.03 0.01 0.02 -0.03 -0.02 -0.02 11 6 -0.03 0.12 -0.05 -0.02 0.06 -0.02 -0.01 -0.01 0.01 12 6 0.03 0.00 -0.02 -0.11 0.00 0.08 -0.04 -0.01 0.03 13 1 -0.41 -0.20 0.38 -0.21 -0.09 0.19 0.02 0.01 -0.03 14 1 0.47 -0.26 -0.15 0.21 -0.13 -0.07 -0.06 0.02 0.01 15 1 0.01 -0.18 0.08 -0.05 0.52 -0.26 -0.01 0.19 -0.09 16 1 -0.11 0.10 0.02 0.37 -0.33 -0.06 0.14 -0.13 -0.02 17 1 -0.13 0.10 -0.26 0.30 -0.08 0.03 -0.53 0.09 -0.12 18 1 0.18 0.05 0.01 -0.12 -0.10 -0.05 0.63 -0.19 0.23 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 25 26 27 A A A Frequencies -- 1029.6109 1035.7826 1041.9913 Red. masses -- 1.3846 3.1594 1.4126 Frc consts -- 0.8648 1.9971 0.9036 IR Inten -- 14.8987 68.0275 131.7066 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.04 0.06 0.01 -0.01 -0.01 -0.01 3 6 0.03 0.01 0.01 0.29 0.08 0.07 -0.06 -0.01 0.01 4 6 -0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 -0.02 -0.01 5 1 0.03 -0.01 0.00 0.45 -0.13 0.00 -0.09 0.11 0.10 6 1 0.05 0.04 0.06 -0.15 0.06 -0.09 0.05 0.03 0.06 7 6 0.01 0.00 0.02 -0.03 -0.06 -0.01 -0.02 -0.01 -0.04 8 6 -0.03 -0.03 -0.04 -0.02 0.00 0.02 0.00 -0.01 -0.01 9 16 0.00 0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 10 8 -0.02 -0.01 -0.01 -0.20 -0.08 -0.08 0.04 0.01 0.02 11 6 -0.03 -0.02 -0.04 0.02 0.10 0.04 0.08 0.05 0.12 12 6 0.09 0.07 0.12 0.01 0.02 -0.03 0.02 0.02 0.04 13 1 0.08 0.08 0.15 -0.32 -0.20 -0.06 -0.28 -0.27 -0.52 14 1 0.10 0.07 0.13 0.00 -0.26 -0.32 -0.37 -0.26 -0.45 15 1 -0.34 -0.30 -0.49 0.03 -0.05 0.08 -0.10 -0.07 -0.16 16 1 -0.34 -0.28 -0.50 -0.08 0.10 0.02 -0.08 -0.11 -0.15 17 1 0.01 -0.02 0.04 0.09 -0.11 0.44 -0.01 0.01 -0.11 18 1 -0.01 0.00 0.00 0.09 -0.04 0.03 -0.02 0.05 -0.03 19 8 0.00 -0.01 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 28 29 30 A A A Frequencies -- 1060.8707 1073.9731 1091.8754 Red. masses -- 2.0660 2.3442 1.9637 Frc consts -- 1.3699 1.5931 1.3794 IR Inten -- 9.5413 138.6859 118.7296 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.09 -0.01 0.04 -0.01 0.03 -0.04 -0.03 2 6 -0.01 0.09 -0.03 0.02 -0.06 0.02 -0.06 0.06 -0.04 3 6 -0.01 0.02 0.15 0.01 0.01 0.12 -0.03 -0.02 -0.02 4 6 -0.01 -0.12 -0.10 0.01 -0.03 -0.08 -0.01 -0.04 0.01 5 1 -0.02 0.44 0.60 -0.10 0.26 0.33 -0.11 0.02 -0.03 6 1 0.05 0.35 0.27 -0.23 -0.34 -0.42 0.45 0.43 0.64 7 6 0.00 0.02 0.00 -0.01 0.03 -0.02 0.01 -0.01 0.01 8 6 0.01 0.00 0.01 0.03 0.01 -0.03 0.00 0.00 0.03 9 16 0.00 -0.05 -0.02 0.00 0.09 0.06 0.01 0.09 0.04 10 8 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.01 11 6 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 0.00 0.01 -0.01 12 6 0.00 -0.01 -0.01 -0.03 -0.01 0.02 0.01 -0.01 -0.03 13 1 0.10 0.07 0.06 0.11 0.07 -0.01 -0.02 -0.01 0.03 14 1 -0.01 0.08 0.10 -0.10 0.08 0.08 0.05 -0.01 0.01 15 1 0.03 0.00 0.04 0.00 0.13 -0.05 0.05 -0.06 0.09 16 1 0.02 0.03 0.04 0.10 -0.09 0.00 0.01 0.08 0.08 17 1 0.00 -0.13 -0.01 0.14 0.02 -0.32 -0.11 -0.06 0.20 18 1 0.08 0.27 -0.13 0.16 0.39 -0.03 -0.11 -0.17 -0.04 19 8 0.00 0.10 0.05 0.01 -0.17 -0.10 0.00 -0.15 -0.09 31 32 33 A A A Frequencies -- 1118.4473 1145.9465 1195.5007 Red. masses -- 1.7407 1.1682 1.4569 Frc consts -- 1.2830 0.9038 1.2268 IR Inten -- 52.2130 3.5716 5.9859 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.06 0.08 0.01 -0.01 0.00 0.00 -0.02 0.00 2 6 -0.14 -0.10 -0.06 -0.05 0.03 -0.01 -0.04 0.00 0.04 3 6 0.08 0.03 0.01 -0.06 0.01 0.03 -0.03 -0.01 -0.01 4 6 0.00 0.04 0.00 0.01 -0.02 -0.02 0.01 0.00 0.02 5 1 0.16 0.04 0.08 0.12 -0.30 -0.22 0.71 -0.30 0.06 6 1 0.73 -0.29 0.21 0.22 -0.21 -0.10 -0.32 0.31 0.18 7 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 -0.03 0.12 -0.04 8 6 0.05 0.02 0.00 0.05 0.01 -0.04 0.09 0.02 -0.07 9 16 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.00 10 8 -0.06 -0.03 -0.02 0.02 0.01 0.00 -0.01 -0.03 0.01 11 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 12 6 -0.01 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.03 13 1 0.03 0.02 -0.01 -0.01 -0.01 0.01 0.11 0.06 -0.12 14 1 -0.04 0.03 0.03 0.01 -0.01 -0.01 -0.15 0.08 0.05 15 1 0.00 -0.01 0.00 0.00 0.04 -0.03 0.00 0.10 -0.06 16 1 0.12 -0.07 0.03 0.06 -0.06 -0.01 0.15 -0.14 -0.01 17 1 0.17 0.10 -0.39 -0.22 -0.09 0.51 0.01 0.01 -0.09 18 1 -0.09 0.08 0.03 0.12 0.62 -0.08 -0.04 -0.10 0.00 19 8 0.00 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 34 35 36 A A A Frequencies -- 1198.6013 1225.3800 1258.0831 Red. masses -- 1.5033 2.2699 1.8265 Frc consts -- 1.2725 2.0082 1.7033 IR Inten -- 20.5323 13.9463 41.9222 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.04 -0.07 2 6 0.02 0.00 0.00 0.05 0.01 -0.03 -0.08 0.19 0.13 3 6 -0.10 0.02 -0.13 -0.13 0.21 0.13 -0.01 -0.02 0.05 4 6 0.03 0.02 0.01 0.03 -0.08 -0.06 0.01 -0.01 -0.06 5 1 0.61 0.29 0.58 0.33 -0.45 -0.35 -0.01 -0.05 -0.01 6 1 0.13 -0.22 -0.16 0.06 0.02 0.01 0.27 -0.47 -0.34 7 6 0.03 -0.06 0.05 0.02 -0.09 0.02 -0.01 0.04 -0.02 8 6 -0.04 -0.01 0.03 -0.06 -0.01 0.05 0.01 0.00 -0.02 9 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 -0.04 0.04 0.01 -0.01 0.00 0.01 0.01 0.00 11 6 0.01 0.02 -0.02 0.03 0.02 -0.03 0.00 -0.01 0.01 12 6 0.01 0.02 -0.02 0.02 0.02 -0.02 0.02 -0.02 0.00 13 1 -0.03 -0.02 0.01 0.10 0.05 -0.05 0.02 0.01 -0.01 14 1 0.14 -0.07 -0.03 0.23 -0.14 -0.08 -0.06 0.03 0.01 15 1 0.00 -0.05 0.02 0.00 -0.02 0.02 0.02 -0.21 0.13 16 1 -0.07 0.07 0.01 -0.13 0.12 0.01 0.17 -0.16 -0.04 17 1 -0.11 0.01 0.16 0.12 0.03 -0.54 -0.01 -0.03 0.02 18 1 -0.03 -0.02 0.00 -0.04 -0.13 0.01 -0.14 -0.61 0.00 19 8 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 1311.4117 1312.7236 1330.4731 Red. masses -- 2.2517 2.4319 1.1568 Frc consts -- 2.2816 2.4691 1.2065 IR Inten -- 16.3956 0.2867 18.1883 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.20 0.07 0.00 0.04 0.01 0.00 0.01 0.01 2 6 -0.01 -0.13 -0.02 0.09 -0.04 -0.08 0.03 -0.03 -0.02 3 6 -0.03 0.01 0.09 0.02 -0.08 0.03 -0.02 0.02 0.01 4 6 0.05 -0.04 -0.18 0.00 -0.01 -0.02 0.00 -0.01 -0.01 5 1 -0.04 -0.01 0.03 0.13 -0.15 -0.02 0.06 -0.04 -0.02 6 1 -0.09 0.03 0.06 0.16 -0.07 -0.04 -0.05 0.07 0.04 7 6 0.00 -0.01 0.00 -0.06 0.20 -0.08 0.04 -0.02 -0.01 8 6 0.03 0.00 -0.02 -0.18 -0.03 0.14 -0.04 0.03 0.01 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.01 -0.03 0.02 0.04 0.00 -0.03 12 6 -0.01 -0.01 0.01 0.02 0.01 -0.02 -0.02 0.05 -0.01 13 1 -0.02 -0.02 0.04 0.37 0.26 -0.41 -0.28 -0.23 0.33 14 1 -0.04 0.02 0.01 0.24 -0.17 -0.06 -0.38 0.29 0.08 15 1 0.00 0.16 -0.10 -0.03 -0.42 0.26 -0.05 -0.43 0.28 16 1 -0.08 0.06 0.03 0.14 -0.11 -0.03 0.39 -0.27 -0.10 17 1 -0.22 -0.13 0.58 -0.05 -0.05 0.20 -0.01 0.00 0.00 18 1 -0.18 -0.60 0.12 0.04 0.10 0.00 0.01 0.03 0.00 19 8 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 41 42 A A A Frequencies -- 1350.8249 1736.9116 1790.8670 Red. masses -- 1.4496 8.5755 9.7417 Frc consts -- 1.5585 15.2428 18.4082 IR Inten -- 40.1895 6.4321 6.4802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.21 0.44 -0.33 0.00 -0.02 0.00 2 6 -0.01 -0.02 0.01 -0.02 -0.03 0.03 0.04 -0.03 -0.01 3 6 0.01 0.02 -0.01 0.02 0.03 -0.02 -0.02 0.00 0.01 4 6 0.00 0.00 0.00 -0.21 -0.37 0.40 0.00 0.01 0.00 5 1 -0.13 0.10 0.03 0.02 -0.16 -0.15 0.02 -0.04 0.01 6 1 -0.14 0.11 0.06 0.03 -0.16 -0.17 -0.09 0.07 0.03 7 6 -0.01 -0.09 0.07 0.00 -0.01 0.00 0.25 -0.07 -0.12 8 6 0.07 0.06 -0.08 0.00 0.01 -0.01 -0.29 0.54 -0.12 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 -0.06 0.02 0.03 0.00 0.00 0.00 -0.21 0.03 0.13 12 6 -0.05 0.06 0.00 0.00 -0.01 0.00 0.23 -0.44 0.11 13 1 0.21 0.20 -0.27 0.00 0.00 0.00 -0.08 0.11 -0.01 14 1 0.42 -0.33 -0.09 0.00 0.00 0.00 -0.02 -0.12 0.08 15 1 -0.05 -0.32 0.22 0.00 0.01 0.00 0.23 -0.07 -0.12 16 1 0.44 -0.30 -0.12 0.00 -0.01 0.00 -0.11 -0.18 0.18 17 1 0.00 0.00 0.00 -0.03 -0.30 -0.12 0.00 0.01 0.00 18 1 -0.02 -0.04 0.01 0.06 -0.11 -0.29 0.00 0.01 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 44 45 A A A Frequencies -- 1803.4192 2705.5165 2720.2440 Red. masses -- 9.9225 1.0676 1.0705 Frc consts -- 19.0136 4.6042 4.6671 IR Inten -- 0.5005 55.5708 39.7802 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 2 6 -0.03 0.01 0.02 0.00 0.00 0.00 -0.03 -0.05 0.04 3 6 -0.03 0.03 0.01 -0.02 -0.05 0.05 0.00 0.00 0.00 4 6 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 5 1 0.09 -0.04 -0.03 0.34 0.70 -0.62 -0.02 -0.03 0.03 6 1 0.03 -0.06 0.01 0.02 0.03 -0.03 0.34 0.63 -0.62 7 6 0.54 -0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.08 -0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.42 0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.09 0.19 -0.05 0.00 0.00 0.00 0.02 0.01 -0.02 13 1 -0.16 0.22 -0.02 0.04 -0.04 0.00 0.02 -0.02 0.00 14 1 -0.10 -0.18 0.18 -0.03 -0.06 0.06 -0.01 -0.01 0.01 15 1 -0.10 0.03 0.05 0.00 0.00 0.00 -0.16 0.07 0.07 16 1 0.01 0.10 -0.07 0.00 0.00 0.00 -0.07 -0.15 0.14 17 1 0.00 0.02 0.00 -0.01 -0.05 -0.01 0.00 0.02 0.00 18 1 0.00 0.00 0.01 0.00 0.00 -0.02 -0.03 0.02 0.10 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 47 48 A A A Frequencies -- 2723.7117 2729.3813 2757.8525 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8050 IR Inten -- 78.9501 75.9691 100.4344 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 0.02 -0.01 -0.06 2 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 -0.01 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 0.01 0.03 0.00 5 1 -0.03 -0.07 0.06 -0.01 -0.02 0.01 0.00 -0.01 0.01 6 1 -0.03 -0.06 0.06 0.10 0.18 -0.18 -0.03 -0.06 0.06 7 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.02 0.08 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 12 6 0.01 0.00 -0.01 -0.06 -0.02 0.05 0.00 0.00 0.00 13 1 0.47 -0.54 0.01 0.08 -0.09 0.00 0.00 0.00 0.00 14 1 -0.25 -0.43 0.43 -0.05 -0.08 0.08 0.00 0.00 0.00 15 1 -0.11 0.04 0.05 0.60 -0.25 -0.27 -0.02 0.01 0.01 16 1 -0.03 -0.07 0.06 0.20 0.45 -0.40 0.00 0.00 0.00 17 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.07 -0.45 -0.09 18 1 0.00 0.00 -0.01 -0.01 0.01 0.04 -0.25 0.14 0.83 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 50 51 A A A Frequencies -- 2772.9952 2781.0464 2789.7282 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9017 4.8095 4.8370 IR Inten -- 157.5015 169.5015 124.1987 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 -0.07 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 5 1 0.02 0.04 -0.04 -0.01 -0.02 0.02 0.01 0.01 -0.01 6 1 -0.02 -0.04 0.04 0.00 -0.01 0.01 -0.02 -0.03 0.03 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.05 0.00 -0.03 -0.02 0.00 0.02 12 6 0.00 0.00 0.00 -0.01 0.03 -0.01 -0.02 0.05 -0.01 13 1 -0.05 0.06 0.00 -0.37 0.48 -0.04 0.19 -0.24 0.02 14 1 -0.02 -0.05 0.05 -0.21 -0.46 0.42 0.10 0.22 -0.20 15 1 -0.03 0.01 0.02 0.25 -0.09 -0.12 0.52 -0.18 -0.25 16 1 0.01 0.02 -0.02 -0.12 -0.22 0.21 -0.24 -0.44 0.42 17 1 0.13 0.85 0.17 -0.01 -0.06 -0.01 0.01 0.07 0.01 18 1 -0.13 0.07 0.42 0.01 0.00 -0.03 -0.02 0.01 0.05 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 16 and mass 31.97207 Atom 10 has atomic number 8 and mass 15.99491 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.738731611.085571862.19788 X 0.99514 -0.07506 -0.06379 Y 0.07174 0.99602 -0.05280 Z 0.06750 0.04797 0.99657 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.06514 0.05376 0.04651 Rotational constants (GHZ): 1.35721 1.12020 0.96915 Zero-point vibrational energy 353111.7 (Joules/Mol) 84.39573 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.15 159.92 255.46 325.79 422.02 (Kelvin) 435.61 497.04 523.32 564.65 640.88 677.15 736.99 808.62 884.22 889.54 907.05 1004.23 1080.94 1181.70 1205.09 1243.74 1341.01 1365.13 1391.10 1481.38 1490.26 1499.19 1526.35 1545.21 1570.96 1609.19 1648.76 1720.06 1724.52 1763.05 1810.10 1886.83 1888.71 1914.25 1943.53 2499.03 2576.65 2594.71 3892.63 3913.82 3918.81 3926.97 3967.93 3989.72 4001.30 4013.79 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144086 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099664 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111727 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067305 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.482 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 29.768 Vibrational 88.638 32.013 24.448 Vibration 1 0.596 1.975 4.604 Vibration 2 0.607 1.940 3.249 Vibration 3 0.628 1.870 2.354 Vibration 4 0.650 1.801 1.907 Vibration 5 0.688 1.686 1.455 Vibration 6 0.694 1.668 1.402 Vibration 7 0.724 1.585 1.187 Vibration 8 0.737 1.547 1.106 Vibration 9 0.760 1.486 0.991 Vibration 10 0.805 1.371 0.810 Vibration 11 0.828 1.315 0.736 Vibration 12 0.867 1.223 0.628 Vibration 13 0.918 1.113 0.520 Vibration 14 0.974 1.001 0.425 Vibration 15 0.978 0.993 0.419 Q Log10(Q) Ln(Q) Total Bot 0.143804D-45 -45.842229 -105.555633 Total V=0 0.104760D+17 16.020194 36.887859 Vib (Bot) 0.234939D-59 -59.629045 -137.300950 Vib (Bot) 1 0.370894D+01 0.569250 1.310745 Vib (Bot) 2 0.184219D+01 0.265334 0.610955 Vib (Bot) 3 0.113214D+01 0.053901 0.124111 Vib (Bot) 4 0.871179D+00 -0.059893 -0.137908 Vib (Bot) 5 0.650778D+00 -0.186567 -0.429587 Vib (Bot) 6 0.627153D+00 -0.202627 -0.466565 Vib (Bot) 7 0.535635D+00 -0.271131 -0.624302 Vib (Bot) 8 0.502676D+00 -0.298712 -0.687809 Vib (Bot) 9 0.456651D+00 -0.340415 -0.783836 Vib (Bot) 10 0.386408D+00 -0.412953 -0.950860 Vib (Bot) 11 0.358197D+00 -0.445878 -1.026671 Vib (Bot) 12 0.317355D+00 -0.498455 -1.147735 Vib (Bot) 13 0.275999D+00 -0.559093 -1.287359 Vib (Bot) 14 0.239323D+00 -0.621016 -1.429943 Vib (Bot) 15 0.236970D+00 -0.625307 -1.439822 Vib (V=0) 0.171150D+03 2.233378 5.142542 Vib (V=0) 1 0.424249D+01 0.627621 1.445150 Vib (V=0) 2 0.240884D+01 0.381808 0.879145 Vib (V=0) 3 0.173764D+01 0.239959 0.552526 Vib (V=0) 4 0.150447D+01 0.177382 0.408438 Vib (V=0) 5 0.132068D+01 0.120797 0.278145 Vib (V=0) 6 0.130207D+01 0.114635 0.263957 Vib (V=0) 7 0.123274D+01 0.090871 0.209238 Vib (V=0) 8 0.120900D+01 0.082427 0.189795 Vib (V=0) 9 0.117715D+01 0.070831 0.163095 Vib (V=0) 10 0.113191D+01 0.053812 0.123907 Vib (V=0) 11 0.111507D+01 0.047300 0.108913 Vib (V=0) 12 0.109221D+01 0.038307 0.088204 Vib (V=0) 13 0.107112D+01 0.029837 0.068703 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022557 0.051940 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.714993D+06 5.854302 13.480028 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002432 -0.000008919 0.000010046 2 6 -0.000004627 -0.000001483 -0.000002630 3 6 0.000033239 -0.000002318 -0.000017743 4 6 0.000000111 0.000008763 0.000008029 5 1 -0.000001099 -0.000004739 0.000005367 6 1 0.000005394 0.000000829 -0.000004019 7 6 -0.000015992 0.000005541 -0.000003632 8 6 0.000001562 -0.000000036 0.000001752 9 16 -0.000002163 0.000000016 -0.000007589 10 8 -0.000020870 0.000013661 0.000008900 11 6 0.000008289 0.000003832 -0.000001080 12 6 -0.000000397 -0.000008571 0.000005594 13 1 0.000000551 0.000000166 0.000000895 14 1 0.000001082 0.000000001 0.000001202 15 1 0.000000847 -0.000000352 0.000001201 16 1 0.000001716 0.000000187 -0.000003825 17 1 -0.000004130 -0.000002750 -0.000003030 18 1 -0.000003756 0.000002079 -0.000003912 19 8 0.000002673 -0.000005906 0.000004475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033239 RMS 0.000007601 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000018268 RMS 0.000003755 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 --- 0.00220 0.00757 0.01020 0.01126 0.01405 Eigenvalues --- 0.01798 0.01973 0.02050 0.02262 0.02894 Eigenvalues --- 0.03559 0.03867 0.04373 0.04505 0.04940 Eigenvalues --- 0.05621 0.05751 0.08013 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09669 0.09932 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15112 Eigenvalues --- 0.15567 0.16563 0.20016 0.25078 0.25909 Eigenvalues --- 0.26107 0.26826 0.26915 0.27071 0.27924 Eigenvalues --- 0.28085 0.28589 0.30254 0.32569 0.34546 Eigenvalues --- 0.36375 0.43388 0.48692 0.64544 0.77295 Eigenvalues --- 0.78142 Angle between quadratic step and forces= 67.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82106 0.00001 0.00000 0.00003 0.00003 2.82109 R2 2.53726 -0.00001 0.00000 -0.00002 -0.00002 2.53725 R3 2.04669 0.00000 0.00000 -0.00002 -0.00002 2.04666 R4 2.08718 0.00000 0.00000 0.00001 0.00001 2.08719 R5 2.85330 0.00000 0.00000 -0.00001 -0.00001 2.85330 R6 3.55119 0.00000 0.00000 -0.00003 -0.00003 3.55116 R7 2.86186 0.00000 0.00000 0.00002 0.00002 2.86189 R8 2.09457 0.00000 0.00000 0.00002 0.00002 2.09459 R9 2.88499 0.00001 0.00000 0.00005 0.00005 2.88504 R10 2.72902 -0.00002 0.00000 -0.00011 -0.00011 2.72892 R11 2.03988 0.00000 0.00000 0.00000 0.00000 2.03988 R12 2.80502 -0.00001 0.00000 0.00000 0.00000 2.80502 R13 2.51964 -0.00001 0.00000 -0.00002 -0.00002 2.51962 R14 2.52337 -0.00001 0.00000 -0.00001 -0.00001 2.52336 R15 3.21659 -0.00001 0.00000 -0.00002 -0.00002 3.21656 R16 2.75127 -0.00001 0.00000 -0.00002 -0.00002 2.75125 R17 2.04475 0.00000 0.00000 0.00000 0.00000 2.04475 R18 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R19 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R20 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 A1 2.02642 0.00000 0.00000 -0.00004 -0.00004 2.02638 A2 2.07127 0.00000 0.00000 -0.00002 -0.00002 2.07125 A3 2.18548 0.00000 0.00000 0.00006 0.00006 2.18553 A4 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A5 1.92269 0.00000 0.00000 -0.00011 -0.00011 1.92258 A6 1.82943 0.00001 0.00000 0.00007 0.00007 1.82951 A7 1.97242 0.00000 0.00000 0.00004 0.00004 1.97246 A8 1.92108 0.00000 0.00000 -0.00010 -0.00010 1.92098 A9 1.81532 0.00000 0.00000 0.00008 0.00008 1.81540 A10 2.00224 0.00000 0.00000 -0.00008 -0.00008 2.00216 A11 1.89813 0.00000 0.00000 -0.00004 -0.00004 1.89809 A12 1.86376 0.00001 0.00000 0.00013 0.00013 1.86389 A13 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A14 1.80325 0.00000 0.00000 0.00007 0.00007 1.80332 A15 1.89140 0.00000 0.00000 -0.00007 -0.00007 1.89132 A16 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A17 2.19874 0.00001 0.00000 0.00006 0.00006 2.19880 A18 2.07744 -0.00001 0.00000 -0.00007 -0.00007 2.07737 A19 1.96109 0.00000 0.00000 -0.00003 -0.00003 1.96106 A20 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A21 2.19185 0.00000 0.00000 0.00002 0.00002 2.19187 A22 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A23 2.13982 0.00000 0.00000 0.00001 0.00001 2.13983 A24 2.18228 0.00000 0.00000 -0.00002 -0.00002 2.18226 A25 1.69173 -0.00001 0.00000 -0.00001 -0.00001 1.69172 A26 1.86858 0.00000 0.00000 0.00003 0.00003 1.86861 A27 1.94246 0.00000 0.00000 -0.00003 -0.00003 1.94242 A28 2.03444 0.00001 0.00000 0.00002 0.00002 2.03446 A29 2.15354 0.00000 0.00000 0.00000 0.00000 2.15355 A30 2.15654 0.00000 0.00000 -0.00001 -0.00001 2.15653 A31 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A32 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A33 2.15739 0.00000 0.00000 -0.00001 -0.00001 2.15738 A34 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 D1 3.12364 0.00000 0.00000 0.00011 0.00011 3.12375 D2 0.88526 0.00000 0.00000 0.00014 0.00014 0.88539 D3 -1.05800 0.00000 0.00000 0.00005 0.00005 -1.05795 D4 -0.01171 0.00000 0.00000 0.00019 0.00019 -0.01152 D5 -2.25009 0.00000 0.00000 0.00022 0.00022 -2.24987 D6 2.08984 0.00000 0.00000 0.00013 0.00013 2.08997 D7 0.03631 0.00000 0.00000 -0.00001 -0.00001 0.03630 D8 -3.13287 0.00000 0.00000 0.00008 0.00008 -3.13279 D9 -3.11200 0.00000 0.00000 -0.00009 -0.00009 -3.11209 D10 0.00201 0.00000 0.00000 0.00000 0.00000 0.00201 D11 -0.87256 0.00000 0.00000 -0.00026 -0.00026 -0.87282 D12 2.28016 0.00000 0.00000 -0.00035 -0.00035 2.27981 D13 -3.12018 0.00000 0.00000 -0.00022 -0.00022 -3.12040 D14 0.03254 0.00000 0.00000 -0.00031 -0.00031 0.03223 D15 1.07986 0.00000 0.00000 -0.00018 -0.00018 1.07968 D16 -2.05061 0.00000 0.00000 -0.00027 -0.00027 -2.05088 D17 0.93802 0.00000 0.00000 0.00004 0.00004 0.93807 D18 2.94224 0.00000 0.00000 0.00001 0.00001 2.94225 D19 3.08430 0.00000 0.00000 0.00006 0.00006 3.08435 D20 -1.19467 0.00000 0.00000 0.00002 0.00002 -1.19465 D21 -1.08112 0.00000 0.00000 0.00010 0.00010 -1.08102 D22 0.92309 0.00000 0.00000 0.00007 0.00007 0.92316 D23 3.09585 0.00000 0.00000 0.00004 0.00004 3.09590 D24 -0.02021 0.00000 0.00000 -0.00004 -0.00004 -0.02025 D25 -0.92817 0.00000 0.00000 -0.00005 -0.00005 -0.92822 D26 2.23895 0.00000 0.00000 -0.00013 -0.00013 2.23882 D27 1.10943 -0.00001 0.00000 -0.00008 -0.00008 1.10935 D28 -2.00663 0.00000 0.00000 -0.00017 -0.00017 -2.00680 D29 0.87998 0.00000 0.00000 -0.00008 -0.00008 0.87990 D30 -2.26454 0.00000 0.00000 -0.00019 -0.00019 -2.26472 D31 -3.14027 0.00000 0.00000 -0.00022 -0.00022 -3.14049 D32 -0.00160 0.00000 0.00000 -0.00033 -0.00033 -0.00193 D33 -1.13986 0.00000 0.00000 -0.00018 -0.00018 -1.14004 D34 1.99881 0.00000 0.00000 -0.00029 -0.00029 1.99852 D35 -1.04295 0.00000 0.00000 0.00015 0.00015 -1.04280 D36 3.12226 0.00000 0.00000 0.00015 0.00015 3.12242 D37 0.99912 0.00000 0.00000 0.00014 0.00014 0.99926 D38 -0.00248 0.00000 0.00000 0.00021 0.00021 -0.00227 D39 3.12767 0.00000 0.00000 0.00031 0.00031 3.12797 D40 -3.14102 0.00000 0.00000 0.00032 0.00032 -3.14070 D41 -0.01088 0.00000 0.00000 0.00042 0.00042 -0.01046 D42 -3.13641 0.00000 0.00000 0.00007 0.00007 -3.13635 D43 -0.00817 0.00000 0.00000 0.00010 0.00010 -0.00808 D44 0.00185 0.00000 0.00000 -0.00006 -0.00006 0.00180 D45 3.13009 0.00000 0.00000 -0.00003 -0.00003 3.13007 D46 3.11980 0.00000 0.00000 0.00016 0.00016 3.11996 D47 -0.00286 0.00000 0.00000 0.00022 0.00022 -0.00265 D48 -0.00922 0.00000 0.00000 0.00005 0.00005 -0.00917 D49 -3.13189 0.00000 0.00000 0.00012 0.00012 -3.13177 D50 0.06230 0.00000 0.00000 -0.00012 -0.00012 0.06218 D51 -1.88169 0.00000 0.00000 -0.00014 -0.00014 -1.88183 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001111 0.001800 YES RMS Displacement 0.000211 0.001200 YES Predicted change in Energy=-9.715980D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4928 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3427 -DE/DX = 0.0 ! ! R3 R(1,18) 1.0831 -DE/DX = 0.0 ! ! R4 R(2,6) 1.1045 -DE/DX = 0.0 ! ! R5 R(2,8) 1.5099 -DE/DX = 0.0 ! ! R6 R(2,9) 1.8792 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5144 -DE/DX = 0.0 ! ! R8 R(3,5) 1.1084 -DE/DX = 0.0 ! ! R9 R(3,7) 1.5267 -DE/DX = 0.0 ! ! R10 R(3,10) 1.4441 -DE/DX = 0.0 ! ! R11 R(4,17) 1.0795 -DE/DX = 0.0 ! ! R12 R(7,8) 1.4844 -DE/DX = 0.0 ! ! R13 R(7,11) 1.3333 -DE/DX = 0.0 ! ! R14 R(8,12) 1.3353 -DE/DX = 0.0 ! ! R15 R(9,10) 1.7021 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4559 -DE/DX = 0.0 ! ! R17 R(11,13) 1.082 -DE/DX = 0.0 ! ! R18 R(11,14) 1.081 -DE/DX = 0.0 ! ! R19 R(12,15) 1.0807 -DE/DX = 0.0 ! ! R20 R(12,16) 1.0799 -DE/DX = 0.0 ! ! A1 A(2,1,4) 116.1052 -DE/DX = 0.0 ! ! A2 A(2,1,18) 118.6751 -DE/DX = 0.0 ! ! A3 A(4,1,18) 125.2186 -DE/DX = 0.0 ! ! A4 A(1,2,6) 113.98 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.1621 -DE/DX = 0.0 ! ! A6 A(1,2,9) 104.8187 -DE/DX = 0.0 ! ! A7 A(6,2,8) 113.0111 -DE/DX = 0.0 ! ! A8 A(6,2,9) 110.0696 -DE/DX = 0.0 ! ! A9 A(8,2,9) 104.0102 -DE/DX = 0.0 ! ! A10 A(4,3,5) 114.7202 -DE/DX = 0.0 ! ! A11 A(4,3,7) 108.7547 -DE/DX = 0.0 ! ! A12 A(4,3,10) 106.7855 -DE/DX = 0.0 ! ! A13 A(5,3,7) 114.3283 -DE/DX = 0.0 ! ! A14 A(5,3,10) 103.3187 -DE/DX = 0.0 ! ! A15 A(7,3,10) 108.369 -DE/DX = 0.0 ! ! A16 A(1,4,3) 114.9745 -DE/DX = 0.0 ! ! A17 A(1,4,17) 125.9787 -DE/DX = 0.0 ! ! A18 A(3,4,17) 119.0285 -DE/DX = 0.0 ! ! A19 A(3,7,8) 112.3623 -DE/DX = 0.0 ! ! A20 A(3,7,11) 122.0537 -DE/DX = 0.0 ! ! A21 A(8,7,11) 125.5838 -DE/DX = 0.0 ! ! A22 A(2,8,7) 112.3587 -DE/DX = 0.0 ! ! A23 A(2,8,12) 122.6025 -DE/DX = 0.0 ! ! A24 A(7,8,12) 125.0354 -DE/DX = 0.0 ! ! A25 A(2,9,10) 96.9288 -DE/DX = 0.0 ! ! A26 A(2,9,19) 107.062 -DE/DX = 0.0 ! ! A27 A(10,9,19) 111.2947 -DE/DX = 0.0 ! ! A28 A(3,10,9) 116.5648 -DE/DX = 0.0 ! ! A29 A(7,11,13) 123.389 -DE/DX = 0.0 ! ! A30 A(7,11,14) 123.5607 -DE/DX = 0.0 ! ! A31 A(13,11,14) 113.0465 -DE/DX = 0.0 ! ! A32 A(8,12,15) 123.4194 -DE/DX = 0.0 ! ! A33 A(8,12,16) 123.6091 -DE/DX = 0.0 ! ! A34 A(15,12,16) 112.9637 -DE/DX = 0.0 ! ! D1 D(4,1,2,6) 178.9711 -DE/DX = 0.0 ! ! D2 D(4,1,2,8) 50.7215 -DE/DX = 0.0 ! ! D3 D(4,1,2,9) -60.6192 -DE/DX = 0.0 ! ! D4 D(18,1,2,6) -0.6708 -DE/DX = 0.0 ! ! D5 D(18,1,2,8) -128.9204 -DE/DX = 0.0 ! ! D6 D(18,1,2,9) 119.7389 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) 2.0803 -DE/DX = 0.0 ! ! D8 D(2,1,4,17) -179.5002 -DE/DX = 0.0 ! ! D9 D(18,1,4,3) -178.3042 -DE/DX = 0.0 ! ! D10 D(18,1,4,17) 0.1153 -DE/DX = 0.0 ! ! D11 D(1,2,8,7) -49.9942 -DE/DX = 0.0 ! ! D12 D(1,2,8,12) 130.6433 -DE/DX = 0.0 ! ! D13 D(6,2,8,7) -178.7731 -DE/DX = 0.0 ! ! D14 D(6,2,8,12) 1.8643 -DE/DX = 0.0 ! ! D15 D(9,2,8,7) 61.8713 -DE/DX = 0.0 ! ! D16 D(9,2,8,12) -117.4913 -DE/DX = 0.0 ! ! D17 D(1,2,9,10) 53.7448 -DE/DX = 0.0 ! ! D18 D(1,2,9,19) 168.578 -DE/DX = 0.0 ! ! D19 D(6,2,9,10) 176.7172 -DE/DX = 0.0 ! ! D20 D(6,2,9,19) -68.4496 -DE/DX = 0.0 ! ! D21 D(8,2,9,10) -61.9438 -DE/DX = 0.0 ! ! D22 D(8,2,9,19) 52.8894 -DE/DX = 0.0 ! ! D23 D(5,3,4,1) 177.3793 -DE/DX = 0.0 ! ! D24 D(5,3,4,17) -1.1579 -DE/DX = 0.0 ! ! D25 D(7,3,4,1) -53.1803 -DE/DX = 0.0 ! ! D26 D(7,3,4,17) 128.2824 -DE/DX = 0.0 ! ! D27 D(10,3,4,1) 63.5658 -DE/DX = 0.0 ! ! D28 D(10,3,4,17) -114.9715 -DE/DX = 0.0 ! ! D29 D(4,3,7,8) 50.4192 -DE/DX = 0.0 ! ! D30 D(4,3,7,11) -129.7484 -DE/DX = 0.0 ! ! D31 D(5,3,7,8) -179.924 -DE/DX = 0.0 ! ! D32 D(5,3,7,11) -0.0916 -DE/DX = 0.0 ! ! D33 D(10,3,7,8) -65.3091 -DE/DX = 0.0 ! ! D34 D(10,3,7,11) 114.5233 -DE/DX = 0.0 ! ! D35 D(4,3,10,9) -59.7565 -DE/DX = 0.0 ! ! D36 D(5,3,10,9) 178.8926 -DE/DX = 0.0 ! ! D37 D(7,3,10,9) 57.2452 -DE/DX = 0.0 ! ! D38 D(3,7,8,2) -0.142 -DE/DX = 0.0 ! ! D39 D(3,7,8,12) 179.2022 -DE/DX = 0.0 ! ! D40 D(11,7,8,2) -179.9673 -DE/DX = 0.0 ! ! D41 D(11,7,8,12) -0.6231 -DE/DX = 0.0 ! ! D42 D(3,7,11,13) -179.7033 -DE/DX = 0.0 ! ! D43 D(3,7,11,14) -0.4683 -DE/DX = 0.0 ! ! D44 D(8,7,11,13) 0.1061 -DE/DX = 0.0 ! ! D45 D(8,7,11,14) 179.3411 -DE/DX = 0.0 ! ! D46 D(2,8,12,15) 178.7516 -DE/DX = 0.0 ! ! D47 D(2,8,12,16) -0.1641 -DE/DX = 0.0 ! ! D48 D(7,8,12,15) -0.5285 -DE/DX = 0.0 ! ! D49 D(7,8,12,16) -179.4441 -DE/DX = 0.0 ! ! D50 D(2,9,10,3) 3.5695 -DE/DX = 0.0 ! ! D51 D(19,9,10,3) -107.8128 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-261|Freq|RPM6|ZDO|C8H8O2S1|JJR115|23-Feb-20 18|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||S ite A EXO product pm6 optimisation ex 3 jjr115||0,1|C,0.5913138934,-0. 102193088,1.654499952|C,0.3701787766,0.9352966611,0.6041275327|C,-0.43 94191369,-1.4985613824,-0.0191272348|C,0.1619401703,-1.3402033721,1.36 17405713|H,-0.7507367958,-2.5314949783,-0.27344479|H,0.7200991997,1.94 35811952,0.8884029134|C,-1.5331210651,-0.4491412558,-0.2015026829|C,-1 .0694127102,0.9166348346,0.1491139303|S,1.3277066742,0.3179395712,-0.8 903403764|O,0.6153739628,-1.226074829,-0.9671222251|C,-2.7538785227,-0 .7670302374,-0.6333326761|C,-1.8128401838,2.0229081888,0.0683449321|H, -3.5433739773,-0.0407306936,-0.7747238321|H,-3.0538882219,-1.773515356 7,-0.889556212|H,-2.8378726887,2.0275119523,-0.273944533|H,-1.44877997 01,3.0075459149,0.3215510744|H,0.2333179221,-2.2046720987,2.0042611661 |H,1.070365557,0.1899925521,2.5808666537|O,0.9289328963,1.1411281418,- 2.0230403733||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=1. 276e-009|RMSF=7.601e-006|ZeroPoint=0.1344932|Thermal=0.1440863|Dipole= 0.0141225,0.0075092,1.5301736|DipoleDeriv=-0.1942753,-0.0700906,0.0008 021,0.0213487,0.1105317,-0.2607675,-0.0521564,-0.0944705,-0.071221,-0. 4984798,0.0875064,0.098642,-0.0505714,-0.5003736,-0.0468615,-0.0204966 ,0.1100723,-0.6425903,0.7085576,0.0977358,-0.2503189,-0.2627269,-0.164 8627,-0.1126086,-0.1883807,-0.0719486,0.561863,-0.3675906,-0.0298077,0 .0083434,0.0535742,-0.4092064,0.1611673,0.0202064,0.0318254,-0.3195696 ,0.0233696,0.0057829,0.0189497,0.0269671,0.2448037,0.0163364,0.0524737 ,0.1154053,0.0458777,0.1301861,0.0372481,0.0381473,0.0514627,0.2443587 ,0.1154133,0.0217188,0.0198873,0.1378898,-0.183682,-0.0768005,-0.00550 67,-0.0565548,0.1577587,0.0055718,-0.100475,-0.0372113,-0.1144732,0.44 30149,0.0482707,-0.0294389,0.1636242,0.0222183,0.0465543,0.1515732,-0. 0069279,0.0679454,1.2140814,0.0637224,0.1509645,0.4665804,1.3904777,-0 .3537742,-0.4703107,-0.3873057,1.6240138,-0.9179342,-0.3743034,0.24757 48,-0.0308144,-0.7468322,0.2147692,0.1551765,0.0461482,-0.6539879,-0.4 378358,-0.0606733,-0.0172921,0.0183237,-0.4026121,-0.008242,0.0222371, 0.0006477,-0.3395904,-0.5121926,0.0884144,0.0246337,0.0369329,-0.49190 4,-0.0349865,-0.0147049,-0.0501219,-0.4021422,0.2503632,0.0206898,0.01 45432,-0.1118899,0.0770071,-0.045024,0.0052946,-0.0121804,0.182957,0.1 693198,0.0497929,0.0026616,0.1272148,0.2669958,0.0483932,0.0175597,0.0 333884,0.1699988,0.2401564,-0.1418436,-0.0218698,-0.0084207,0.108833,- 0.0160704,0.0157769,-0.0425226,0.177387,0.1261832,0.066094,0.0012788,- 0.021308,0.3186731,0.038374,-0.0188143,0.0502333,0.1729653,0.1618849,- 0.0181415,-0.0168777,-0.027461,0.2654859,-0.1103125,-0.038341,-0.12866 98,0.1806241,0.189777,0.0316313,0.0443751,0.0145725,0.0805092,0.061888 9,0.0553445,0.077746,0.2493348,-0.5449181,0.1747599,-0.3096435,-0.4108 489,-0.5717946,0.2801674,0.386323,0.3459823,-1.0273149|Polar=89.109032 ,7.3005359,116.5042287,3.2095517,-4.247377,73.4534078|HyperPolar=-23.5 096376,14.8516708,42.9885201,48.6970329,-41.7945435,10.0340295,47.9686 397,53.3947763,-109.6576803,68.5338798|PG=C01 [X(C8H8O2S1)]|NImag=0||0 .26534139,0.17179823,0.76179164,0.16080538,0.05253780,0.47789710,-0.05 906334,0.01490723,-0.02170491,0.40304419,0.02009636,-0.14098990,0.1018 7757,0.03402135,0.50702734,-0.02070953,0.06706896,-0.14450516,0.088832 94,-0.04987620,0.35143088,-0.00524994,-0.01367841,-0.01976955,-0.00725 392,-0.00135831,0.00348580,0.42255081,-0.01789980,-0.01097265,-0.03060 566,0.00089055,-0.00941834,-0.00189026,0.01464631,0.50834397,-0.016242 51,-0.03945251,-0.01904557,0.00195134,0.00010480,-0.01406922,0.0440897 4,0.03602877,0.41583101,-0.11368859,-0.14505035,-0.04245920,0.00875488 ,-0.00585734,0.00810154,-0.08670908,-0.01020788,-0.05549310,0.24838806 ,-0.15839122,-0.49435023,-0.11576998,-0.00602123,-0.05592015,0.0285935 1,-0.00581802,-0.06148680,-0.00133682,0.15963942,0.79251946,-0.0373123 4,-0.08825131,-0.08929172,0.00523387,0.02154773,0.00995601,-0.06581267 ,-0.02423516,-0.17225912,0.12596087,0.01595253,0.45855892,0.00004600,- 0.00001132,-0.00115833,0.00097978,0.00024667,-0.00022023,-0.04406697,- 0.04193879,-0.01297923,-0.00245979,-0.01148137,-0.01027158,0.06712514, 0.00016569,-0.00014808,0.00025003,-0.00002545,0.00046849,-0.00006363,- 0.04332616,-0.18371462,-0.03919351,-0.00588458,-0.00574518,-0.00983096 ,0.05912167,0.23535238,-0.00137583,0.00011987,-0.00273314,-0.00078262, -0.00016044,0.00037200,-0.01287367,-0.03958634,-0.04181770,-0.01244951 ,-0.02270265,-0.01516211,0.01315786,0.04296548,0.05689223,0.00374994,- 0.00000361,0.00090528,-0.05099883,-0.04950408,-0.01430232,-0.00013655, -0.00032907,0.00007758,0.00046136,0.00036924,-0.00069847,-0.00011641,- 0.00000809,0.00008793,0.06920783,-0.00449783,-0.03172886,0.00722096,-0 .05275012,-0.18338964,-0.04062173,-0.00020274,0.00015701,0.00000821,0. 00025878,-0.00099427,0.00143719,0.00004420,-0.00005939,-0.00005351,0.0 6438375,0.22930736,0.00334249,0.01960315,0.00255915,-0.01706128,-0.045 92550,-0.04661650,-0.00001913,0.00042530,0.00045794,-0.00077375,0.0018 3345,-0.00180208,0.00012531,0.00001660,-0.00014926,0.02236401,0.050019 09,0.05821101,-0.00325284,-0.00124138,-0.00336431,-0.02569268,-0.02598 545,-0.01413329,-0.11079025,0.07093397,-0.01430576,-0.01785102,0.01244 110,-0.02090365,0.00229742,0.00653693,0.00015553,-0.00257987,0.0004659 9,-0.00077176,0.83825566,-0.00143578,-0.00039106,-0.00112659,-0.018088 85,-0.00840878,-0.00854570,0.06761211,-0.13057582,0.01383940,0.0088694 5,0.00137154,0.01151148,0.01887523,-0.02948403,0.00129198,-0.00021969, 0.00010447,-0.00011729,0.09243954,0.52980951,-0.00426592,0.00003343,-0 .00315937,-0.01321818,-0.01036077,0.00206353,-0.01484310,0.01606612,-0 .05626163,-0.02407666,0.01431213,-0.01412078,0.00234158,-0.00324821,0. 00424148,-0.00108269,0.00011663,0.00028955,0.22439486,0.08542926,0.247 86157,-0.01512383,0.01771555,-0.02023138,-0.19469847,-0.01420877,-0.05 274877,0.00809264,0.01637785,0.00024621,-0.00151302,0.00157084,-0.0013 5097,-0.00205938,0.00143296,-0.00028045,-0.02032331,-0.01237089,-0.009 96633,-0.07156493,-0.05920168,-0.01001486,0.60314441,0.01895939,-0.001 57916,0.01080077,-0.00366828,-0.05407159,0.00280058,0.01126433,-0.0417 2586,-0.00332670,0.00184851,-0.00573148,0.00160812,0.00138689,-0.00087 861,0.00019950,-0.02401749,-0.00264924,-0.00799702,-0.04516481,-0.2069 3983,-0.03425458,-0.20743264,0.80717661,-0.02395817,0.01537596,-0.0152 4727,-0.03881993,-0.00386247,-0.06534025,0.00173912,-0.00248412,0.0071 6405,-0.00258595,0.00105359,-0.00198415,-0.00060983,0.00028420,0.00028 490,-0.01242234,-0.00481019,-0.00041097,-0.00839010,-0.04026646,-0.076 18649,0.11251708,0.02267735,0.19929661,-0.00053488,0.00004723,0.006447 76,-0.06656068,0.01253483,0.03508413,-0.02169468,-0.03245376,0.0076262 9,-0.00049237,-0.00177120,-0.00258310,-0.00343899,-0.00102171,0.004035 28,0.00378844,0.00247510,0.00149494,-0.00191268,-0.00166649,-0.0006099 4,-0.02692171,0.00873485,0.01675219,0.24328149,-0.00649931,0.01087078, 0.00455563,0.01103213,-0.03651313,-0.00271391,-0.04118659,-0.01837949, 0.02965235,-0.00079317,-0.00561220,-0.00580819,0.00014841,-0.00094814, -0.00060196,0.00771362,-0.00911935,-0.01869831,0.00154024,0.00110569,- 0.00213631,0.01297987,0.00060307,-0.00330004,-0.02158868,0.32713524,0. 00622661,0.01585026,-0.03364651,0.03546213,-0.01828447,-0.04966505,0.0 0225052,0.01017807,0.00934095,-0.00200587,-0.00362938,-0.00576679,0.00 134953,0.00096740,-0.00015558,0.00308974,-0.01501293,-0.01066961,0.000 76136,0.00002500,-0.00116869,0.02454257,-0.00456294,-0.00026160,0.0078 6685,-0.17831357,0.39173234,0.00250836,-0.00911458,0.00191152,0.013510 93,0.00503785,-0.01034774,-0.11730174,-0.01539977,0.07602618,0.0079984 9,0.00458567,0.02417479,-0.01753948,-0.01770215,0.01181675,-0.00086813 ,0.00066958,0.00165183,-0.04565335,0.00974579,0.02349814,-0.00443506,- 0.00042656,-0.00192417,-0.05615338,-0.03697173,0.01540865,0.21000054,0 .00257036,-0.00890654,0.00124975,-0.00142427,-0.01391030,-0.01990772,- 0.00470440,-0.05153228,-0.00572988,0.00171081,0.01040292,0.01165685,-0 .02746162,-0.01524036,0.01861662,0.00187326,0.00036592,-0.00130521,0.0 1128313,0.00363372,-0.00764322,-0.00404325,-0.00108536,-0.00080450,-0. 03581516,-0.11625815,0.00113348,0.05957119,0.21034992,-0.00102461,0.00 275356,-0.00448226,-0.00714207,-0.01488190,0.00084033,0.09201591,0.012 25176,-0.11289188,0.01939959,0.00278992,-0.05678534,0.00777712,0.00831 680,-0.00022424,0.00144893,-0.00041366,-0.00202147,0.02029830,-0.00639 297,-0.00271801,0.00099207,0.00051360,0.00139620,0.01087073,-0.0130546 4,-0.02090095,-0.14395048,-0.00257308,0.20354549,0.00012041,-0.0000071 9,-0.00001395,-0.00014082,-0.00077992,-0.00024606,-0.04216252,0.010782 84,-0.01280487,-0.00129672,0.00166583,-0.00003178,-0.00086538,0.000476 83,-0.00008110,-0.00011827,0.00012470,0.00004203,-0.51497090,-0.113061 55,-0.16086692,-0.01818227,-0.03224770,-0.01216890,0.00065757,0.000859 00,-0.00084825,-0.00183090,0.00114812,0.00000740,0.76344841,0.00029691 ,-0.00026337,0.00044860,-0.00268952,-0.00236157,-0.00084186,0.01657491 ,0.00363850,0.00630411,0.00157372,-0.00082135,0.00036571,0.00100220,-0 .00065587,0.00007382,-0.00043745,0.00007230,-0.00003140,-0.11754633,-0 .09539045,-0.04290268,-0.02867544,-0.01924205,-0.01243475,0.00057338,- 0.00248878,-0.00052260,0.00337909,0.00113539,-0.00122718,0.08450833,0. 44282540,-0.00001783,-0.00006453,0.00004188,-0.00068426,-0.00067726,0. 00063158,-0.01248928,0.00355363,0.00210912,-0.00033113,0.00014423,0.00 007223,-0.00006780,0.00015053,-0.00006598,-0.00009842,0.00002755,-0.00 004911,-0.16081413,-0.04175226,-0.11301669,-0.01179878,-0.01410166,-0. 00108867,-0.00029669,-0.00015263,-0.00105152,0.00028571,0.00062910,0.0 0009884,0.21202022,0.07529186,0.20755756,-0.00205510,-0.00169915,0.000 45065,-0.04175684,0.02914145,-0.01069634,-0.00205945,-0.00074544,-0.00 068673,0.00084825,0.00079502,0.00020528,0.00029460,-0.00023491,-0.0000 4084,-0.00144561,0.00020549,-0.00030040,0.01110383,0.00684889,0.003163 48,-0.22858701,0.24146842,-0.02022955,-0.00179465,-0.00155380,-0.00276 341,0.00172227,0.00126078,-0.00020375,-0.00204999,-0.00315679,-0.00149 155,0.52965053,-0.00004315,0.00062100,0.00011217,0.02138201,-0.0029014 6,0.00436049,-0.00205901,-0.00218987,-0.00063957,0.00009038,-0.0000130 3,-0.00002764,0.00061792,-0.00019230,0.00006227,0.00007180,-0.00030348 ,0.00008274,0.00526024,-0.05502217,-0.00718182,0.24529040,-0.42679717, 0.02552669,-0.00081817,-0.00126411,0.00182390,0.00092180,0.00024191,-0 .00038263,0.00247307,-0.00348271,0.00023580,-0.21025870,0.71653597,-0. 00057669,-0.00015865,0.00020579,-0.01396150,0.00835605,0.00398585,-0.0 0083367,-0.00060972,-0.00019374,0.00022938,0.00031683,0.00028223,0.000 18433,-0.00007937,-0.00001471,-0.00032986,-0.00011453,-0.00038273,0.00 267691,-0.00602319,0.00499427,-0.01882723,0.02385056,-0.05933302,-0.00 116536,0.00030250,-0.00235669,0.00043653,0.00000926,0.00026521,-0.0007 6600,-0.00167573,0.00050308,0.10034460,0.01668102,0.16293833,-0.000008 73,0.00006823,-0.00002336,0.00043041,0.00022482,0.00011490,-0.00199410 ,0.00012125,-0.00313507,-0.00032200,0.00026923,-0.00008792,0.00009383, -0.00000788,0.00002142,0.00001585,-0.00005521,-0.00002527,-0.03797525, 0.01716931,-0.01110908,-0.00172456,-0.00080711,0.00050510,-0.00053174, -0.00025318,0.00020096,0.00089712,-0.00013706,-0.00008988,-0.13446341, 0.09207277,-0.01548333,-0.00058247,-0.00014968,-0.00008525,0.17123957, -0.00004199,0.00008860,-0.00007197,0.00006450,-0.00018962,0.00002316,0 .00045011,-0.00044655,-0.00136127,-0.00047814,0.00022833,-0.00004988,- 0.00004677,-0.00019502,-0.00002101,-0.00002011,0.00002671,-0.00000733, 0.00250069,0.00645878,0.00062928,-0.00047538,0.00058183,0.00045101,0.0 0032187,0.00059385,-0.00026700,-0.00048768,-0.00019690,0.00021600,0.09 411501,-0.12158534,0.01815085,-0.00024174,-0.00062940,-0.00030897,-0.1 1007911,0.13754372,0.00012523,-0.00016201,0.00008185,0.00013384,0.0000 8058,-0.00012101,-0.00220167,-0.00191264,0.00719230,0.00101278,-0.0004 3248,0.00017781,0.00000747,-0.00001515,-0.00000451,0.00001083,-0.00000 517,0.00002579,-0.01382692,0.00553894,0.00227768,0.00062369,0.00034183 ,-0.00336207,0.00026644,0.00038438,0.00053372,-0.00228805,0.00055059,0 .00027326,-0.01490807,0.01734495,-0.04457837,-0.00015864,-0.00013871,- 0.00020202,0.03074464,-0.01732527,0.02903637,0.00007180,-0.00008387,0. 00011753,-0.00039149,-0.00029113,0.00001658,-0.00180040,-0.00070994,0. 00051048,0.00028912,-0.00008498,0.00012739,-0.00061918,0.00050891,-0.0 0025725,-0.00007816,-0.00002211,-0.00001924,-0.01803246,-0.03085678,-0 .01268599,-0.00131024,0.00022072,-0.00317117,-0.00017513,-0.00046668,- 0.00000805,0.00029969,0.00032356,-0.00002567,-0.04808740,-0.04663337,- 0.00949381,0.00007838,0.00023954,0.00017740,0.00425987,0.01417295,0.00 079220,0.06551322,0.00003204,-0.00001253,0.00000067,0.00039727,-0.0000 2550,0.00009503,-0.00124821,0.00115824,0.00046369,0.00038343,-0.000394 69,0.00009885,0.00027379,0.00037272,0.00016880,-0.00003151,-0.00002681 ,-0.00002843,-0.01513482,-0.01300003,-0.00762379,-0.00075987,-0.000373 70,-0.00165923,-0.00066221,-0.00008799,0.00033590,0.00056724,-0.000331 51,-0.00022834,-0.04972117,-0.20119348,-0.04147309,-0.00004291,0.00032 668,0.00019991,0.00206068,-0.02199663,-0.00409277,0.06358429,0.2354942 1,0.00001243,0.00006461,-0.00001254,0.00018498,-0.00014969,-0.00040943 ,-0.00021811,0.00053341,-0.00294793,-0.00025099,0.00013355,-0.00020499 ,-0.00023046,0.00016089,0.00017152,-0.00003042,0.00000712,-0.00000967, -0.01031571,-0.01273270,0.00154332,-0.00344708,-0.00123692,0.00759819, 0.00013850,-0.00025333,0.00038887,0.00114352,-0.00008526,-0.00052291,- 0.00992977,-0.04037404,-0.05122554,0.00014578,0.00019426,-0.00025271,- 0.00105116,-0.00029387,0.00830866,0.02402868,0.05403341,0.03809027,-0. 00037611,0.00023477,-0.00011448,0.00074438,0.00151753,-0.00220138,0.00 004331,-0.00020235,-0.00006899,-0.00007701,-0.00015547,0.00005431,0.00 006627,0.00001084,0.00002897,-0.00002979,-0.00008766,-0.00006035,-0.00 057971,0.00109247,0.00105083,-0.02884917,0.01467865,-0.00934639,-0.000 10959,0.00003154,0.00055540,-0.00004101,-0.00030182,-0.00001292,-0.000 33718,-0.00008226,0.00003340,-0.20641737,-0.00015079,-0.05535149,0.000 56104,-0.00013253,0.00006908,0.00003484,0.00032547,-0.00005072,0.24715 110,0.00008368,0.00021640,-0.00009605,0.00190646,-0.00167930,-0.000678 74,0.00048472,-0.00000590,0.00005615,-0.00017525,-0.00007455,-0.000051 05,-0.00005700,-0.00000155,-0.00000293,-0.00013214,-0.00006469,-0.0000 5692,0.00042866,-0.00063325,0.00048410,0.02930808,-0.00535626,0.007950 50,0.00041498,0.00019042,0.00014881,-0.00038797,-0.00013094,0.00011056 ,0.00014792,-0.00101807,-0.00003238,-0.00224341,-0.03376572,0.00026426 ,-0.00049246,-0.00015579,-0.00022141,-0.00008512,0.00004484,-0.0000628 0,-0.01028527,0.04521330,0.00110886,-0.00044702,0.00039061,-0.00229876 ,-0.00099392,0.00658185,-0.00010882,-0.00007972,0.00033013,0.00014915, -0.00000184,0.00007722,0.00004436,0.00000027,-0.00001623,0.00001731,-0 .00001313,0.00001454,0.00112050,0.00074099,-0.00309305,-0.00727377,0.0 0346817,0.00383978,-0.00095505,0.00001413,0.00099099,0.00006243,0.0000 0461,-0.00031282,-0.00003834,-0.00016015,-0.00007690,-0.05567852,0.001 13946,-0.05976594,0.00004154,-0.00005134,0.00019435,-0.00010520,0.0000 3707,0.00029610,0.07370858,-0.00000990,0.04597848,0.00003800,0.0000021 5,-0.00005964,-0.00062532,0.00005034,0.00096341,0.00029212,0.00020546, 0.00006256,-0.00007747,-0.00002193,0.00002484,-0.00008510,0.00004567,0 .00001407,-0.00073634,0.00053491,-0.00028013,-0.00006617,0.00110131,-0 .00262155,0.00658967,0.01629740,0.00233372,-0.00004479,0.00105727,-0.0 0007587,-0.00038290,-0.00019725,0.00010211,0.00005926,-0.00002921,0.00 006692,-0.05754968,-0.06254031,-0.01385949,-0.00004176,0.00020099,-0.0 0008177,-0.00005204,-0.00015706,0.00014629,-0.01182529,-0.01878704,-0. 00935634,0.06429026,-0.00019305,-0.00016118,-0.00001500,-0.00041252,-0 .00063935,0.00038463,-0.00005053,-0.00036278,-0.00013729,-0.00002699,0 .00018286,-0.00005875,0.00002036,-0.00006836,0.00000014,0.00066209,0.0 0027743,0.00024396,0.00176253,-0.00198601,-0.00088734,0.00143192,-0.04 203185,-0.00637490,0.00031019,0.00029475,-0.00093664,-0.00016504,0.000 23869,0.00013191,0.00024723,0.00040406,0.00009837,-0.05943793,-0.19218 382,-0.03997862,-0.00018989,0.00015204,-0.00006657,-0.00005037,-0.0002 2810,0.00004123,-0.00683418,-0.00275981,-0.00386919,0.06276312,0.23950 711,-0.00046113,0.00017928,-0.00021945,0.00114386,0.00036968,-0.003329 48,0.00012314,0.00006238,-0.00015316,-0.00009937,-0.00001579,-0.000157 00,-0.00003572,-0.00001249,0.00001667,-0.00027173,0.00020917,0.0002624 5,-0.00256035,-0.00120662,0.00766678,-0.00008645,-0.00145780,0.0065817 6,0.00098377,-0.00064506,0.00027606,0.00006617,0.00018683,-0.00013046, 0.00018911,0.00005333,-0.00029402,-0.01346559,-0.04107626,-0.05113232, -0.00016481,0.00005432,0.00031566,0.00015421,-0.00000685,-0.00053564,- 0.00763641,-0.00778365,0.00488285,0.02263684,0.05068500,0.03592863,0.0 0489764,-0.00998939,0.00377629,0.00555389,-0.00232307,-0.00320541,0.00 492038,0.00608155,-0.01207003,-0.04059332,0.01220670,-0.00486660,0.000 09985,0.00005503,-0.00032204,0.00002575,-0.00014561,0.00021809,-0.0004 9267,0.00049019,-0.00031444,-0.00001169,-0.00051516,0.00061193,-0.0000 7817,-0.00000611,-0.00001557,-0.00106756,-0.00007100,-0.00175940,-0.00 003842,-0.00010080,0.00012849,0.00007741,-0.00004334,0.00004670,-0.000 01455,0.00002491,-0.00002823,-0.00000791,0.00002084,-0.00007987,0.0000 2043,0.00001006,-0.00008651,0.00001591,0.00003001,0.00001594,0.0281807 2,-0.00398326,-0.03886201,0.01459222,-0.00231731,-0.00151972,-0.000267 00,0.00071046,0.00207732,0.00687573,0.01129851,-0.15622140,0.08992958, -0.00014204,0.00073032,-0.00045582,0.00006554,-0.00031115,0.00031354,- 0.00033611,-0.00035965,-0.00063384,0.00005578,0.00025599,-0.00019752,- 0.00001287,-0.00042083,0.00090691,0.00089035,-0.00012302,-0.00091333,- 0.00030257,0.00004141,0.00001930,-0.00018071,0.00009375,-0.00003017,0. 00004477,-0.00007738,0.00003856,0.00005540,0.00017358,-0.00001371,0.00 004633,-0.00000867,0.00004349,0.00000136,-0.00006328,-0.00001751,-0.00 572941,0.19473261,0.00016975,0.00206660,0.00564870,-0.00264290,-0.0006 8623,0.00195561,-0.01012535,0.01786519,-0.02428904,-0.00508750,0.09096 806,-0.10273122,-0.00025605,-0.00001155,-0.00037307,0.00002528,0.00007 048,0.00010560,-0.00051698,-0.00066694,-0.00165700,-0.00026029,-0.0000 6609,-0.00033665,-0.00050134,-0.00053505,-0.00137537,0.00102681,0.0003 7292,-0.00124899,-0.00022281,0.00032184,-0.00003424,0.00020320,0.00000 978,0.00003565,-0.00009767,-0.00005272,0.00010406,0.00001633,0.0000064 2,-0.00001882,-0.00006390,-0.00002401,0.00000798,-0.00002461,0.0000489 2,0.00000238,0.01718522,-0.10902704,0.12311211,-0.07722934,-0.02264963 ,-0.06796291,0.00299364,0.00209220,-0.01203597,0.00639603,-0.00230596, -0.00356615,-0.00226267,-0.01035768,-0.01208101,-0.00029415,-0.0000461 8,-0.00007483,0.00032043,0.00014051,0.00019874,0.00012403,0.00016481,0 .00088054,-0.00023261,-0.00048617,0.00007059,0.00032793,0.00108047,0.0 0066893,-0.00090679,-0.00036507,-0.00074119,0.00019197,-0.00009467,0.0 0005677,0.00012712,-0.00005028,0.00011425,-0.00000452,0.00006120,-0.00 009714,-0.00002847,-0.00006770,-0.00001616,-0.00001825,0.00000402,-0.0 0006618,0.00002750,0.00007788,-0.00001418,-0.00155667,0.00000448,0.000 95492,0.07213720,-0.02105033,-0.04677774,-0.04444295,0.00669515,0.0007 9339,0.01932042,-0.00258653,-0.00206482,0.00028614,-0.01712506,-0.0167 4554,-0.02662140,-0.00010445,0.00004350,-0.00046562,0.00039039,0.00015 236,0.00089976,0.00003212,-0.00005981,-0.00013971,-0.00043525,-0.00078 073,0.00085002,0.00062488,-0.00101353,-0.00043179,0.00041177,0.0003441 9,0.00035477,-0.00003025,0.00006089,-0.00000249,0.00031345,-0.00013374 ,-0.00010206,-0.00001063,-0.00002346,0.00001297,0.00000315,0.00000541, 0.00000362,-0.00003635,-0.00002231,-0.00009274,0.00002694,0.00009257,0 .00012076,0.00014166,-0.00047748,-0.00042392,0.03290174,0.06666370,-0. 06821125,-0.04408523,-0.17286810,-0.01365791,0.00564330,-0.02558870,-0 .00317962,0.00051395,0.00000577,-0.00948609,-0.01353304,-0.00883617,0. 00002019,-0.00016689,-0.00004684,-0.00006653,0.00043251,0.00006798,0.0 0002294,0.00006315,0.00004025,0.00036583,0.00106912,-0.00094569,-0.000 28501,0.00124343,-0.00185503,-0.00018469,-0.00030513,0.00157391,0.0001 1938,-0.00009792,-0.00000226,-0.00017511,-0.00013563,-0.00015031,-0.00 004704,0.00005932,-0.00000237,-0.00005007,-0.00003941,-0.00001465,-0.0 0007910,0.00003199,0.00010735,0.00003073,0.00004436,0.00002672,0.00083 863,-0.00068588,0.00044109,0.09366182,0.05035173,0.20778769,-0.0001910 8,-0.00124444,0.00244759,0.01117092,-0.00465589,0.00424669,-0.00107648 ,0.00215236,0.00076338,0.00060328,0.00055980,0.00021838,0.00054183,-0. 00009722,-0.00077978,-0.00013825,0.00082930,-0.00015994,-0.00036574,0. 00012170,0.00038026,-0.00228971,-0.00009318,-0.00090255,-0.06761213,0. 07287700,-0.09266510,0.00924306,-0.00522012,0.00203723,0.00006635,-0.0 0053505,0.00047496,0.00039581,-0.00023378,0.00154636,0.00016548,0.0000 9110,-0.00019595,0.00003629,0.00018021,-0.00017981,0.00003913,-0.00014 291,-0.00028539,0.00017428,0.00005527,-0.00051750,0.00006912,-0.000168 63,0.00021771,-0.00011278,-0.00016233,0.00036330,0.04928043,0.00003324 ,0.00155450,-0.00151748,-0.00389863,0.00364880,0.00275942,0.00447520,- 0.00249867,-0.00244229,-0.00007439,-0.00059407,0.00082636,-0.00049379, 0.00036398,0.00055177,-0.00082642,-0.00181657,0.00072980,-0.00021582,- 0.00023391,-0.00005889,0.00143939,0.00062608,0.00202517,0.06977218,-0. 14868817,0.19059187,-0.00512400,-0.01899650,0.01262897,-0.00039861,0.0 0032524,-0.00004433,-0.00023829,0.00105911,-0.00089958,0.00015122,-0.0 0017759,0.00007952,0.00017575,0.00009523,0.00003007,0.00033146,0.00001 225,0.00027078,-0.00055406,-0.00066506,0.00030119,-0.00013700,0.000339 43,-0.00023669,-0.00010386,-0.00005687,-0.00040382,-0.06431338,0.16570 261,0.00236495,-0.00303216,-0.00161404,-0.00096779,0.00787858,-0.02817 358,-0.00122931,0.00392498,0.00149774,0.00024542,0.00132428,-0.0000233 1,0.00082135,-0.00049046,-0.00121555,0.00127590,0.00149603,0.00011727, 0.00047223,0.00039111,0.00040285,-0.00300118,-0.00032615,-0.00166560,- 0.08517024,0.19006140,-0.27438782,0.00118570,0.00394352,-0.00575405,0. 00054899,0.00006378,0.00046876,0.00137748,-0.00064598,0.00057400,-0.00 022883,0.00022668,-0.00025102,-0.00012451,-0.00028773,-0.00024144,-0.0 0051460,-0.00002661,-0.00042719,-0.00002215,0.00064571,-0.00000778,-0. 00007306,-0.00047760,0.00065111,0.00004940,0.00052240,0.00025925,0.082 99002,-0.20519185,0.30979029||0.00000243,0.00000892,-0.00001005,0.0000 0463,0.00000148,0.00000263,-0.00003324,0.00000232,0.00001774,-0.000000 11,-0.00000876,-0.00000803,0.00000110,0.00000474,-0.00000537,-0.000005 39,-0.00000083,0.00000402,0.00001599,-0.00000554,0.00000363,-0.0000015 6,0.00000004,-0.00000175,0.00000216,-0.00000002,0.00000759,0.00002087, -0.00001366,-0.00000890,-0.00000829,-0.00000383,0.00000108,0.00000040, 0.00000857,-0.00000559,-0.00000055,-0.00000017,-0.00000090,-0.00000108 ,0.,-0.00000120,-0.00000085,0.00000035,-0.00000120,-0.00000172,-0.0000 0019,0.00000383,0.00000413,0.00000275,0.00000303,0.00000376,-0.0000020 8,0.00000391,-0.00000267,0.00000591,-0.00000448|||@ ...THE PHYSICISTS HAVE MADE THEIR UNIVERSE, AND IF YOU DO NOT LIKE IT, YOU MUST MAKE YOUR OWN. -- E. R. HARRISON IN "COSMOLOGY" (1980) 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 Fri Feb 23 12:20:04 2018.