Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6448. 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 16-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=f ull gfprint ---------------------------------------------------------------------- 1/11=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; 1/11=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; 1/11=1,14=-1,18=20,19=15,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.12019 -1.25759 1.56594 C -0.41946 0.1668 1.23573 C 0.80271 0.84455 0.66427 C 1.43505 0.05079 -0.41888 C 0.6763 -1.24165 -0.70948 C 0.45848 -1.98095 0.59404 H 0.7406 2.60285 1.86899 H -0.3748 -1.62694 2.55181 H -0.87859 0.73259 2.06576 C 1.22697 2.03811 1.0874 C 2.53509 0.39223 -1.09069 H 1.11309 -1.85497 -1.52288 H 0.7477 -3.01871 0.66243 H 2.9614 -0.20676 -1.88321 O -1.713 1.437 -0.75292 O -0.6305 -0.89633 -1.21853 S -1.6017 0.0851 -0.22337 H 3.08692 1.30443 -0.90556 H 2.08398 2.54741 0.67013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4925 estimate D2E/DX2 ! ! R2 R(1,6) 1.3426 estimate D2E/DX2 ! ! R3 R(1,8) 1.0831 estimate D2E/DX2 ! ! R4 R(2,3) 1.5098 estimate D2E/DX2 ! ! R5 R(2,9) 1.1045 estimate D2E/DX2 ! ! R6 R(2,17) 1.8797 estimate D2E/DX2 ! ! R7 R(3,4) 1.4843 estimate D2E/DX2 ! ! R8 R(3,10) 1.3355 estimate D2E/DX2 ! ! R9 R(4,5) 1.5266 estimate D2E/DX2 ! ! R10 R(4,11) 1.3334 estimate D2E/DX2 ! ! R11 R(5,6) 1.5143 estimate D2E/DX2 ! ! R12 R(5,12) 1.1084 estimate D2E/DX2 ! ! R13 R(5,16) 1.4443 estimate D2E/DX2 ! ! R14 R(6,13) 1.0795 estimate D2E/DX2 ! ! R15 R(7,10) 1.08 estimate D2E/DX2 ! ! R16 R(10,19) 1.0807 estimate D2E/DX2 ! ! R17 R(11,14) 1.081 estimate D2E/DX2 ! ! R18 R(11,18) 1.0821 estimate D2E/DX2 ! ! R19 R(15,17) 1.4562 estimate D2E/DX2 ! ! R20 R(16,17) 1.702 estimate D2E/DX2 ! ! A1 A(2,1,6) 116.1325 estimate D2E/DX2 ! ! A2 A(2,1,8) 118.6655 estimate D2E/DX2 ! ! A3 A(6,1,8) 125.2015 estimate D2E/DX2 ! ! A4 A(1,2,3) 110.4776 estimate D2E/DX2 ! ! A5 A(1,2,9) 113.9525 estimate D2E/DX2 ! ! A6 A(1,2,17) 104.8549 estimate D2E/DX2 ! ! A7 A(3,2,9) 113.0159 estimate D2E/DX2 ! ! A8 A(3,2,17) 103.5816 estimate D2E/DX2 ! ! A9 A(9,2,17) 110.1308 estimate D2E/DX2 ! ! A10 A(2,3,4) 112.3953 estimate D2E/DX2 ! ! A11 A(2,3,10) 122.5755 estimate D2E/DX2 ! ! A12 A(4,3,10) 125.0151 estimate D2E/DX2 ! ! A13 A(3,4,5) 112.3282 estimate D2E/DX2 ! ! A14 A(3,4,11) 125.6042 estimate D2E/DX2 ! ! A15 A(5,4,11) 122.067 estimate D2E/DX2 ! ! A16 A(4,5,6) 108.7204 estimate D2E/DX2 ! ! A17 A(4,5,12) 114.3485 estimate D2E/DX2 ! ! A18 A(4,5,16) 108.3226 estimate D2E/DX2 ! ! A19 A(6,5,12) 114.723 estimate D2E/DX2 ! ! A20 A(6,5,16) 106.8558 estimate D2E/DX2 ! ! A21 A(12,5,16) 103.3088 estimate D2E/DX2 ! ! A22 A(1,6,5) 114.9653 estimate D2E/DX2 ! ! A23 A(1,6,13) 125.9836 estimate D2E/DX2 ! ! A24 A(5,6,13) 119.0344 estimate D2E/DX2 ! ! A25 A(3,10,7) 123.6109 estimate D2E/DX2 ! ! A26 A(3,10,19) 123.4191 estimate D2E/DX2 ! ! A27 A(7,10,19) 112.9617 estimate D2E/DX2 ! ! A28 A(4,11,14) 123.5607 estimate D2E/DX2 ! ! A29 A(4,11,18) 123.3936 estimate D2E/DX2 ! ! A30 A(14,11,18) 113.0422 estimate D2E/DX2 ! ! A31 A(5,16,17) 116.6206 estimate D2E/DX2 ! ! A32 A(2,17,15) 106.858 estimate D2E/DX2 ! ! A33 A(2,17,16) 96.8941 estimate D2E/DX2 ! ! A34 A(15,17,16) 111.4892 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -50.489 estimate D2E/DX2 ! ! D2 D(6,1,2,9) -178.994 estimate D2E/DX2 ! ! D3 D(6,1,2,17) 60.5122 estimate D2E/DX2 ! ! D4 D(8,1,2,3) 129.2459 estimate D2E/DX2 ! ! D5 D(8,1,2,9) 0.7408 estimate D2E/DX2 ! ! D6 D(8,1,2,17) -119.7529 estimate D2E/DX2 ! ! D7 D(2,1,6,5) -1.9118 estimate D2E/DX2 ! ! D8 D(2,1,6,13) 179.6026 estimate D2E/DX2 ! ! D9 D(8,1,6,5) 178.3729 estimate D2E/DX2 ! ! D10 D(8,1,6,13) -0.1127 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 49.0536 estimate D2E/DX2 ! ! D12 D(1,2,3,10) -132.2491 estimate D2E/DX2 ! ! D13 D(9,2,3,4) 178.0655 estimate D2E/DX2 ! ! D14 D(9,2,3,10) -3.2372 estimate D2E/DX2 ! ! D15 D(17,2,3,4) -62.7704 estimate D2E/DX2 ! ! D16 D(17,2,3,10) 115.927 estimate D2E/DX2 ! ! D17 D(1,2,17,15) -168.8166 estimate D2E/DX2 ! ! D18 D(1,2,17,16) -53.843 estimate D2E/DX2 ! ! D19 D(3,2,17,15) -52.9404 estimate D2E/DX2 ! ! D20 D(3,2,17,16) 62.0332 estimate D2E/DX2 ! ! D21 D(9,2,17,15) 68.1882 estimate D2E/DX2 ! ! D22 D(9,2,17,16) -176.8382 estimate D2E/DX2 ! ! D23 D(2,3,4,5) 1.2482 estimate D2E/DX2 ! ! D24 D(2,3,4,11) -179.0241 estimate D2E/DX2 ! ! D25 D(10,3,4,5) -177.4114 estimate D2E/DX2 ! ! D26 D(10,3,4,11) 2.3162 estimate D2E/DX2 ! ! D27 D(2,3,10,7) 0.5701 estimate D2E/DX2 ! ! D28 D(2,3,10,19) -178.3086 estimate D2E/DX2 ! ! D29 D(4,3,10,7) 179.0995 estimate D2E/DX2 ! ! D30 D(4,3,10,19) 0.2208 estimate D2E/DX2 ! ! D31 D(3,4,5,6) -51.0883 estimate D2E/DX2 ! ! D32 D(3,4,5,12) 179.2643 estimate D2E/DX2 ! ! D33 D(3,4,5,16) 64.6801 estimate D2E/DX2 ! ! D34 D(11,4,5,6) 129.173 estimate D2E/DX2 ! ! D35 D(11,4,5,12) -0.4744 estimate D2E/DX2 ! ! D36 D(11,4,5,16) -115.0586 estimate D2E/DX2 ! ! D37 D(3,4,11,14) -179.2542 estimate D2E/DX2 ! ! D38 D(3,4,11,18) 0.0236 estimate D2E/DX2 ! ! D39 D(5,4,11,14) 0.4485 estimate D2E/DX2 ! ! D40 D(5,4,11,18) 179.7264 estimate D2E/DX2 ! ! D41 D(4,5,6,1) 53.1305 estimate D2E/DX2 ! ! D42 D(4,5,6,13) -128.271 estimate D2E/DX2 ! ! D43 D(12,5,6,1) -177.4291 estimate D2E/DX2 ! ! D44 D(12,5,6,13) 1.1693 estimate D2E/DX2 ! ! D45 D(16,5,6,1) -63.5813 estimate D2E/DX2 ! ! D46 D(16,5,6,13) 115.0172 estimate D2E/DX2 ! ! D47 D(4,5,16,17) -57.4405 estimate D2E/DX2 ! ! D48 D(6,5,16,17) 59.5346 estimate D2E/DX2 ! ! D49 D(12,5,16,17) -179.0836 estimate D2E/DX2 ! ! D50 D(5,16,17,2) -3.3329 estimate D2E/DX2 ! ! D51 D(5,16,17,15) 107.8617 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 -0.120193 -1.257589 1.565937 2 6 0 -0.419458 0.166803 1.235728 3 6 0 0.802709 0.844554 0.664273 4 6 0 1.435052 0.050787 -0.418884 5 6 0 0.676297 -1.241649 -0.709480 6 6 0 0.458479 -1.980950 0.594044 7 1 0 0.740595 2.602852 1.868989 8 1 0 -0.374796 -1.626943 2.551809 9 1 0 -0.878586 0.732585 2.065756 10 6 0 1.226970 2.038109 1.087395 11 6 0 2.535088 0.392229 -1.090692 12 1 0 1.113086 -1.854968 -1.522879 13 1 0 0.747700 -3.018714 0.662434 14 1 0 2.961404 -0.206757 -1.883208 15 8 0 -1.712998 1.436997 -0.752918 16 8 0 -0.630502 -0.896327 -1.218528 17 16 0 -1.601702 0.085101 -0.223371 18 1 0 3.086925 1.304427 -0.905564 19 1 0 2.083983 2.547414 0.670131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492478 0.000000 3 C 2.466526 1.509834 0.000000 4 C 2.840801 2.488053 1.484302 0.000000 5 C 2.410845 2.639744 2.501084 1.526613 0.000000 6 C 1.342642 2.407358 2.847262 2.471371 1.514327 7 H 3.966838 2.771476 2.132325 3.497094 4.629560 8 H 1.083138 2.225217 3.325298 3.862039 3.448080 9 H 2.187641 1.104470 2.191676 3.462832 3.743955 10 C 3.592419 2.496901 1.335516 2.502324 3.780055 11 C 4.102450 3.767279 2.507117 1.333412 2.503994 12 H 3.379145 3.747821 3.488178 2.225841 1.108406 13 H 2.161277 3.440704 3.863660 3.326190 2.246154 14 H 4.743110 4.614925 3.500697 2.130804 2.769540 15 O 3.895499 2.690976 2.947575 3.455919 3.589674 16 O 2.853799 2.682938 2.937635 2.408935 1.444334 17 S 2.683153 1.879720 2.673177 3.043235 2.680643 18 H 4.791435 4.263102 2.809540 2.130060 3.511706 19 H 4.487639 3.500632 2.131063 2.800038 4.271054 6 7 8 9 10 6 C 0.000000 7 H 4.766164 0.000000 8 H 2.156968 4.427359 0.000000 9 H 3.364068 2.481605 2.461184 0.000000 10 C 4.121506 1.079993 4.259433 2.663635 0.000000 11 C 3.575279 4.106917 5.080580 4.661778 3.027236 12 H 2.219402 5.613883 4.343831 4.851854 4.688555 13 H 1.079481 5.749594 2.601300 4.322773 5.097230 14 H 3.943244 5.186991 5.728572 5.587683 4.107574 15 O 4.267550 3.775412 4.701035 3.022807 3.520156 16 O 2.376490 4.863838 3.848977 3.674428 4.168741 17 S 3.030030 4.025344 3.483966 2.486410 3.678822 18 H 4.466683 3.858668 5.703496 4.988088 2.823049 19 H 4.811874 1.801395 5.197265 3.744087 1.080728 11 12 13 14 15 11 C 0.000000 12 H 2.694210 0.000000 13 H 4.231163 2.502679 0.000000 14 H 1.081023 2.502542 4.391797 0.000000 15 O 4.387695 4.406430 5.283145 5.082275 0.000000 16 O 3.420187 2.012889 3.153091 3.717404 2.613999 17 S 4.237877 3.580875 3.992243 4.864378 1.456170 18 H 1.082082 3.776095 5.159471 1.804223 4.804179 19 H 2.819364 5.013272 5.724290 3.856795 4.204184 16 17 18 19 16 O 0.000000 17 S 1.701989 0.000000 18 H 4.331343 4.892378 0.000000 19 H 4.774391 4.521682 2.243596 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 -0.346227 -1.011809 1.692847 2 6 0 -0.470531 0.379677 1.167676 3 6 0 0.832252 0.830101 0.551661 4 6 0 1.385226 -0.169630 -0.395921 5 6 0 0.484971 -1.394380 -0.537606 6 6 0 0.159842 -1.921089 0.844441 7 1 0 0.956690 2.730520 1.510688 8 1 0 -0.659070 -1.213114 2.710096 9 1 0 -0.874007 1.101057 1.900256 10 6 0 1.386523 2.013597 0.826839 11 6 0 2.528944 -0.049837 -1.070863 12 1 0 0.860402 -2.157752 -1.248153 13 1 0 0.324000 -2.966262 1.058791 14 1 0 2.895306 -0.795086 -1.762957 15 8 0 -1.572162 1.508811 -1.012420 16 8 0 -0.763443 -0.974157 -1.130039 17 16 0 -1.629356 0.237054 -0.305460 18 1 0 3.180873 0.810030 -0.990120 19 1 0 2.304344 2.360723 0.373981 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3575519 1.1251709 0.9672996 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.654274750689 -1.912041805674 3.199017635274 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 -0.889174688917 0.717486128091 2.206588062093 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 1.572728074024 1.568663180646 1.042487655731 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.617697279655 -0.320553712414 -0.748182736371 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.916462494141 -2.634996087261 -1.015928165180 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.302057049608 -3.630331460507 1.595762375760 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.807881306118 5.159935187995 2.854785655254 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.245461220144 -2.292452690141 5.121338870394 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.651633437427 2.080695962997 3.590963129439 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.620149233301 3.805146896204 1.562499264145 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.779011049234 -0.094177643553 -2.023638152925 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.625924682428 -4.077560498929 -2.358667386687 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.612270470643 -5.605422159030 2.000824315695 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.471335498571 -1.502494271457 -3.331505659428 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.970955509697 2.851239704944 -1.913195905961 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 O16 Shell 16 SP 6 bf 43 - 46 -1.442697770951 -1.840889873043 -2.135463486428 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.079036511808 0.447967066741 -0.577235270107 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 H18 Shell 18 S 6 bf 56 - 56 6.010979336758 1.530734231528 -1.871056232531 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.354579355009 4.461119540777 0.706721137523 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8831768540 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) = -0.323432279575E-01 A.U. after 20 cycles NFock= 19 Conv=0.37D-08 -V/T= 0.9991 ********************************************************************** 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 -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 Alpha occ. eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78176 -0.71125 Alpha occ. eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55685 Alpha occ. eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49409 Alpha occ. eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40931 Alpha occ. eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 Alpha virt. eigenvalues -- -0.00907 -0.00155 0.01775 0.03463 0.04153 Alpha virt. eigenvalues -- 0.06344 0.11392 0.11640 0.12711 0.13555 Alpha virt. eigenvalues -- 0.13611 0.14838 0.18335 0.18890 0.20156 Alpha virt. eigenvalues -- 0.20272 0.20393 0.20427 0.20697 0.20976 Alpha virt. eigenvalues -- 0.21186 0.21356 0.22128 0.22396 0.22813 Alpha virt. eigenvalues -- 0.23213 0.23523 0.26752 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17310 -1.11249 -1.03866 -1.01193 -0.98365 1 1 C 1S 0.19181 -0.24153 -0.09592 0.42685 -0.11566 2 1PX 0.01443 -0.03928 -0.01807 0.01375 -0.04571 3 1PY 0.03433 0.00994 -0.05221 -0.00738 0.12681 4 1PZ -0.08673 0.08977 0.00013 -0.06102 0.04477 5 2 C 1S 0.28140 -0.14103 -0.20696 0.26594 0.20107 6 1PX 0.00537 -0.07574 -0.08987 -0.02285 0.04685 7 1PY -0.03855 0.08295 -0.03855 -0.11249 0.09377 8 1PZ -0.09331 -0.01304 -0.00258 0.05529 -0.02541 9 3 C 1S 0.20811 -0.17408 -0.39797 -0.10848 0.30669 10 1PX -0.06338 -0.00244 -0.04078 -0.13432 -0.02373 11 1PY -0.05460 0.06600 -0.04554 -0.02913 0.15514 12 1PZ -0.01285 0.01275 -0.00994 0.10040 0.08413 13 4 C 1S 0.17641 -0.24557 -0.24820 -0.37131 -0.21098 14 1PX -0.07473 0.05245 -0.06459 -0.10888 -0.06966 15 1PY -0.00850 0.04022 -0.10361 -0.02310 0.14204 16 1PZ 0.03083 -0.02061 -0.04947 0.08994 0.09334 17 5 C 1S 0.22307 -0.33490 0.13695 -0.14067 -0.26820 18 1PX -0.06500 0.04774 -0.18589 -0.03218 -0.13068 19 1PY 0.07525 -0.04846 -0.00544 -0.08748 0.04246 20 1PZ 0.03672 -0.04553 -0.08282 0.13452 -0.07833 21 6 C 1S 0.17454 -0.27817 0.00420 0.27863 -0.29860 22 1PX -0.01864 0.01297 -0.01448 -0.06887 -0.02396 23 1PY 0.08758 -0.09817 -0.02307 0.08296 -0.02203 24 1PZ -0.02534 0.03636 -0.06042 0.12469 0.02449 25 7 H 1S 0.02311 -0.01704 -0.10989 -0.03151 0.14801 26 8 H 1S 0.04954 -0.06917 -0.03801 0.16713 -0.03782 27 9 H 1S 0.08823 -0.03145 -0.09493 0.10492 0.10553 28 10 C 1S 0.06570 -0.06145 -0.30825 -0.13084 0.34950 29 1PX -0.02853 0.01125 0.04583 -0.01716 -0.06692 30 1PY -0.04289 0.04159 0.11321 0.04130 -0.08180 31 1PZ -0.00971 0.00934 0.02805 0.04018 -0.00302 32 11 C 1S 0.04764 -0.10521 -0.19953 -0.38183 -0.23703 33 1PX -0.03673 0.05673 0.05798 0.10691 0.06234 34 1PY -0.00377 0.01349 -0.02030 0.00672 0.05325 35 1PZ 0.01884 -0.03122 -0.05768 -0.05820 -0.01888 36 12 H 1S 0.05763 -0.11253 0.05400 -0.08254 -0.13249 37 13 H 1S 0.04177 -0.08243 0.00555 0.09626 -0.12674 38 14 H 1S 0.01486 -0.03807 -0.05940 -0.14492 -0.11210 39 15 O 1S 0.39599 0.50359 -0.05789 -0.05223 -0.24434 40 1PX 0.01968 -0.01373 0.00398 -0.00035 0.02216 41 1PY -0.20440 -0.19319 -0.00619 0.01433 0.03716 42 1PZ 0.11580 0.10842 -0.02556 0.01056 -0.02386 43 16 O 1S 0.30021 -0.21735 0.60764 -0.26343 0.34160 44 1PX 0.03637 -0.12764 0.06662 -0.07583 -0.07676 45 1PY 0.08894 0.06053 0.01317 -0.00489 0.07215 46 1PZ 0.11962 -0.08272 0.10007 -0.00299 0.02995 47 17 S 1S 0.52364 0.27505 0.07016 0.03553 0.07390 48 1PX 0.16326 -0.03955 0.04699 0.00409 0.08658 49 1PY 0.12008 0.25518 -0.13301 0.00399 -0.14197 50 1PZ -0.07162 -0.13718 -0.08713 0.10376 0.03375 51 1D 0 -0.00829 -0.00735 -0.00669 0.00903 0.00450 52 1D+1 0.00549 -0.00405 -0.01464 0.01370 -0.00130 53 1D-1 -0.03142 -0.04395 0.01405 -0.00093 0.03556 54 1D+2 -0.03528 -0.04711 -0.00392 0.00564 0.01544 55 1D-2 -0.01248 0.00650 -0.01876 0.00323 -0.00994 56 18 H 1S 0.01416 -0.03205 -0.08985 -0.14787 -0.06663 57 19 H 1S 0.01792 -0.02247 -0.11703 -0.07443 0.11920 6 7 8 9 10 O O O O O Eigenvalues -- -0.90293 -0.86564 -0.79889 -0.78176 -0.71125 1 1 C 1S -0.12275 0.29728 -0.19203 -0.15759 -0.23566 2 1PX 0.06967 0.02613 0.07711 -0.05052 0.09910 3 1PY -0.14567 -0.21973 -0.17955 0.02751 -0.05268 4 1PZ -0.03851 0.02912 -0.13141 -0.05502 -0.14961 5 2 C 1S -0.25262 -0.25437 -0.25931 0.11551 0.14289 6 1PX 0.09558 -0.02435 0.01092 -0.20797 0.15189 7 1PY 0.07594 -0.09353 -0.00391 0.09294 0.20946 8 1PZ -0.00894 0.07453 -0.23600 -0.02853 -0.07940 9 3 C 1S 0.13953 -0.08592 0.09970 -0.23476 0.21487 10 1PX 0.09632 0.17244 0.08277 -0.06603 -0.15746 11 1PY 0.17006 0.16597 -0.07853 0.21314 -0.01740 12 1PZ 0.03819 0.00585 -0.14138 0.11826 0.08786 13 4 C 1S -0.13216 -0.09612 0.13746 -0.23196 -0.18932 14 1PX -0.15860 0.21550 -0.08370 0.11195 0.07977 15 1PY -0.04394 0.11016 0.06662 -0.15644 0.15077 16 1PZ 0.09124 -0.06171 0.12447 -0.15735 0.06715 17 5 C 1S 0.29188 -0.27860 -0.07674 0.18795 -0.12187 18 1PX -0.05390 -0.08597 0.09178 0.02579 -0.15028 19 1PY -0.10962 -0.05323 0.03735 -0.19391 -0.17939 20 1PZ 0.03072 0.04269 0.22875 0.00992 0.10691 21 6 C 1S 0.24430 0.25828 0.20502 0.09710 0.25347 22 1PX 0.04699 -0.09449 0.03852 0.04092 0.04549 23 1PY -0.05025 -0.01288 -0.04209 -0.09849 -0.17997 24 1PZ -0.11033 0.22343 -0.01759 -0.16540 -0.06190 25 7 H 1S 0.15722 0.11116 -0.06636 0.18522 -0.15602 26 8 H 1S -0.07065 0.16941 -0.15578 -0.09619 -0.21028 27 9 H 1S -0.10406 -0.11229 -0.21294 0.12254 0.08040 28 10 C 1S 0.35693 0.25821 -0.04414 0.22981 -0.22849 29 1PX -0.01831 0.05801 0.02382 0.01112 -0.14640 30 1PY -0.02967 0.02769 -0.04964 0.15083 -0.19082 31 1PZ -0.00110 -0.01477 -0.05577 0.06190 -0.00927 32 11 C 1S -0.34430 0.26686 -0.15441 0.18245 0.19668 33 1PX 0.02561 0.05471 -0.06221 0.11296 0.19229 34 1PY 0.00381 0.04888 0.02783 -0.04976 0.06930 35 1PZ -0.01145 -0.00270 0.06757 -0.10022 -0.07222 36 12 H 1S 0.14462 -0.12889 -0.11379 0.16718 -0.05045 37 13 H 1S 0.13020 0.14226 0.11794 0.08612 0.22392 38 14 H 1S -0.15034 0.11528 -0.12063 0.16473 0.13536 39 15 O 1S 0.26462 0.07050 -0.32551 -0.28461 0.10180 40 1PX -0.01747 -0.01590 0.02102 0.00546 0.01507 41 1PY 0.00724 -0.02032 -0.10764 -0.07508 0.07272 42 1PZ -0.00593 -0.03420 0.01740 0.08614 -0.01554 43 16 O 1S -0.03292 0.24655 -0.16072 -0.17595 0.11018 44 1PX 0.16618 -0.16554 -0.25339 -0.01013 -0.05153 45 1PY -0.14519 0.05296 0.23314 -0.01072 -0.10414 46 1PZ -0.00935 -0.02287 0.10504 0.08416 -0.02103 47 17 S 1S -0.21734 -0.00731 0.33792 0.32137 -0.14075 48 1PX -0.08160 -0.04182 0.06311 0.02663 0.02122 49 1PY 0.12363 -0.07123 -0.15109 -0.02293 0.03157 50 1PZ -0.08432 -0.14070 -0.05563 0.14784 0.01518 51 1D 0 -0.01349 -0.00604 -0.00529 0.01009 -0.00384 52 1D+1 -0.00538 -0.02055 -0.01412 0.01430 0.00829 53 1D-1 -0.03020 0.00417 0.03047 0.01157 0.00746 54 1D+2 -0.01430 -0.01939 0.00572 0.00795 -0.00060 55 1D-2 0.01014 -0.01323 -0.01610 0.00288 0.00888 56 18 H 1S -0.14333 0.16643 -0.07916 0.10403 0.18411 57 19 H 1S 0.14636 0.15921 -0.00999 0.13138 -0.21013 11 12 13 14 15 O O O O O Eigenvalues -- -0.64582 -0.63742 -0.61284 -0.59758 -0.55685 1 1 C 1S -0.00905 0.06904 0.12736 -0.07229 -0.03175 2 1PX 0.04093 -0.12190 0.06590 0.08607 -0.08245 3 1PY 0.10141 -0.12337 -0.12972 -0.28642 0.02053 4 1PZ -0.31061 0.11046 0.12419 -0.12271 0.32019 5 2 C 1S -0.03928 -0.09297 -0.18190 0.02270 0.02710 6 1PX 0.03834 -0.17847 0.27260 -0.02737 -0.00053 7 1PY -0.25284 -0.00772 -0.00529 0.21214 0.06933 8 1PZ -0.14366 -0.11609 -0.12939 -0.21903 -0.02193 9 3 C 1S -0.06085 0.09490 0.17941 -0.07951 -0.00304 10 1PX 0.00924 0.14690 -0.11168 -0.22349 -0.07306 11 1PY -0.08489 0.04458 0.11456 -0.00182 -0.20177 12 1PZ -0.04609 -0.18055 0.13671 -0.02720 -0.15698 13 4 C 1S -0.13294 -0.04531 -0.16889 0.09424 -0.01327 14 1PX -0.08600 0.00472 -0.16854 -0.05699 -0.31447 15 1PY 0.06036 0.27540 -0.15168 -0.07026 0.02948 16 1PZ 0.08821 0.03589 -0.02129 -0.17571 0.13298 17 5 C 1S -0.00311 0.00699 0.10558 -0.15524 0.04805 18 1PX -0.22745 -0.25635 0.09907 -0.08452 0.06340 19 1PY 0.10796 -0.07931 0.05438 0.33907 0.12039 20 1PZ 0.16840 -0.21647 -0.14352 -0.10931 -0.00446 21 6 C 1S -0.07353 -0.04209 -0.12473 0.08087 -0.01295 22 1PX -0.09429 -0.13069 -0.02523 -0.11196 0.12355 23 1PY 0.35238 -0.07602 0.15402 -0.03448 -0.30896 24 1PZ -0.13273 0.06234 0.12434 0.30441 -0.00199 25 7 H 1S 0.03662 -0.19336 -0.02683 0.18970 0.00924 26 8 H 1S -0.21427 0.13994 0.14546 -0.10111 0.21359 27 9 H 1S -0.19356 -0.05854 -0.21351 0.02077 0.03603 28 10 C 1S 0.06502 -0.07398 -0.03145 0.03946 0.00610 29 1PX 0.13014 0.04962 -0.21855 -0.09887 0.20040 30 1PY 0.11633 -0.17533 -0.18245 0.22721 0.19778 31 1PZ -0.02267 -0.17642 0.04940 0.10616 -0.07994 32 11 C 1S 0.10177 -0.00690 0.07303 0.00691 0.00781 33 1PX 0.23658 0.03128 0.22964 -0.14668 0.29836 34 1PY 0.11336 0.19702 -0.15280 -0.11138 0.15649 35 1PZ -0.08998 0.04068 -0.26047 -0.05409 -0.14935 36 12 H 1S -0.17244 0.06861 0.11854 -0.20886 -0.01398 37 13 H 1S -0.28088 0.02014 -0.15039 0.08981 0.21572 38 14 H 1S 0.08719 -0.09507 0.26884 0.03722 0.07060 39 15 O 1S 0.12267 -0.19855 -0.15866 -0.01200 0.06449 40 1PX 0.02267 -0.02402 0.00915 0.09410 0.15489 41 1PY 0.09298 -0.09941 -0.17960 0.08105 0.07720 42 1PZ -0.02959 0.21400 0.00992 0.11661 -0.09834 43 16 O 1S -0.12988 -0.08879 -0.09064 -0.00585 -0.06458 44 1PX 0.13094 0.34385 0.07765 0.30163 0.07711 45 1PY -0.04530 -0.25994 0.11966 0.03293 0.24047 46 1PZ 0.21838 0.04084 -0.02525 -0.02793 0.04307 47 17 S 1S -0.06510 0.17145 0.07359 -0.07256 -0.07173 48 1PX 0.06026 -0.04578 0.00039 0.12766 0.17950 49 1PY -0.02618 0.18229 0.01507 0.14668 -0.04730 50 1PZ 0.07941 0.22560 -0.16216 0.16925 -0.04238 51 1D 0 -0.00979 -0.00570 -0.01196 -0.00493 0.00675 52 1D+1 0.01176 0.02849 -0.01782 0.01209 -0.02071 53 1D-1 -0.01427 -0.03642 -0.01626 0.00505 0.02464 54 1D+2 0.00791 0.00191 0.00196 0.02111 0.02562 55 1D-2 -0.01021 0.02312 0.00163 0.02138 0.00467 56 18 H 1S 0.19881 0.10907 0.03204 -0.11817 0.21823 57 19 H 1S 0.13848 0.00262 -0.18868 -0.01811 0.19626 16 17 18 19 20 O O O O O Eigenvalues -- -0.54788 -0.52791 -0.51899 -0.50475 -0.49409 1 1 C 1S 0.00305 -0.03633 0.04638 0.00667 0.00168 2 1PX -0.18807 0.01607 -0.07226 0.13655 0.01902 3 1PY -0.08042 -0.04479 0.01710 -0.16189 -0.30370 4 1PZ 0.11017 0.19079 0.12438 -0.17057 0.11856 5 2 C 1S -0.05957 -0.07826 -0.04056 0.03647 -0.06801 6 1PX -0.22819 0.00876 0.19697 -0.08133 -0.14964 7 1PY 0.05677 0.24104 -0.10115 0.20088 0.28810 8 1PZ -0.02283 0.30599 -0.21359 0.10805 -0.13237 9 3 C 1S 0.01940 -0.04846 0.00490 -0.07669 0.01602 10 1PX 0.09748 0.05217 -0.20501 -0.00893 -0.03266 11 1PY 0.30105 0.00623 -0.08593 0.16999 -0.05646 12 1PZ -0.03011 0.08242 0.04230 0.02024 -0.09565 13 4 C 1S -0.01989 0.06241 0.00189 -0.06019 0.05144 14 1PX 0.03260 -0.01950 0.16891 0.01760 -0.10447 15 1PY -0.03877 -0.03657 0.14444 -0.02735 -0.06170 16 1PZ -0.13212 0.05175 -0.05615 -0.11429 0.17221 17 5 C 1S 0.04642 0.04778 0.02681 0.09531 0.06762 18 1PX -0.08160 -0.21254 -0.06502 0.14181 0.18646 19 1PY 0.06325 0.23092 -0.21145 -0.00850 -0.06526 20 1PZ 0.09560 0.28586 -0.08485 -0.12620 0.10811 21 6 C 1S -0.02024 0.03816 -0.06615 0.02135 -0.03847 22 1PX -0.09270 0.05623 -0.03463 -0.04583 -0.00281 23 1PY -0.02278 0.07864 -0.06861 0.23866 0.26420 24 1PZ -0.10837 -0.16070 -0.07026 0.14568 0.00616 25 7 H 1S -0.11962 0.11967 0.29683 -0.12508 0.08097 26 8 H 1S 0.12856 0.11953 0.12800 -0.12824 0.13000 27 9 H 1S 0.04092 0.22088 -0.21408 0.18338 0.08721 28 10 C 1S -0.00492 -0.02724 -0.01554 -0.02687 -0.01810 29 1PX -0.17321 -0.15236 -0.26460 0.02267 -0.06649 30 1PY -0.26213 0.01182 0.22876 -0.10198 0.09604 31 1PZ -0.09634 0.17961 0.27949 -0.12361 0.04140 32 11 C 1S 0.00248 0.03480 0.03015 -0.01470 -0.01289 33 1PX -0.10002 0.04951 -0.11419 0.02565 0.17751 34 1PY -0.11767 0.14542 0.27027 0.37966 0.07970 35 1PZ -0.05203 0.08981 0.21911 0.15484 0.02441 36 12 H 1S -0.07083 -0.29050 0.14123 0.14475 0.06670 37 13 H 1S -0.02164 -0.05348 -0.00183 -0.14631 -0.22115 38 14 H 1S 0.05337 -0.09010 -0.24578 -0.26634 -0.01132 39 15 O 1S 0.24888 -0.13518 0.05071 -0.01627 0.08746 40 1PX 0.16308 -0.18220 0.14004 0.23008 -0.11078 41 1PY 0.33098 -0.24195 0.03846 -0.08449 0.32762 42 1PZ -0.16046 0.04714 -0.09492 -0.15499 0.20650 43 16 O 1S -0.14415 -0.05897 -0.08588 -0.04457 0.14252 44 1PX -0.01339 0.14590 -0.03878 0.07419 -0.32535 45 1PY 0.14432 0.01486 -0.04100 0.28670 -0.18568 46 1PZ 0.38581 0.24897 0.14971 -0.13768 -0.10926 47 17 S 1S -0.01194 -0.00814 0.01774 -0.06928 0.06559 48 1PX 0.18677 -0.16631 0.12213 0.17389 -0.11095 49 1PY -0.21263 0.06716 -0.09209 -0.01526 -0.00872 50 1PZ 0.11746 -0.16824 -0.02173 -0.15214 0.24043 51 1D 0 -0.00287 -0.02556 -0.00603 0.03286 -0.02515 52 1D+1 -0.01554 -0.01909 -0.00217 -0.03352 0.01958 53 1D-1 0.05631 -0.03178 0.00123 0.00713 0.07545 54 1D+2 0.02310 -0.03541 0.01341 0.02471 -0.01765 55 1D-2 -0.01600 -0.03475 0.01236 0.02785 -0.00150 56 18 H 1S -0.11265 0.11866 0.11557 0.23733 0.11986 57 19 H 1S -0.14411 -0.14990 -0.18648 0.02802 -0.03581 21 22 23 24 25 O O O O O Eigenvalues -- -0.47268 -0.46696 -0.45283 -0.43321 -0.40931 1 1 C 1S 0.01503 0.02122 -0.00832 -0.03377 0.02404 2 1PX 0.04257 -0.03110 0.17090 0.08291 0.26029 3 1PY -0.05893 0.22817 0.04203 -0.09616 0.09825 4 1PZ 0.18108 -0.01921 0.14878 -0.05063 -0.03373 5 2 C 1S -0.01680 -0.06253 0.02042 -0.03663 -0.06751 6 1PX 0.11291 -0.16894 0.27335 -0.06527 0.10510 7 1PY 0.15310 -0.29170 -0.00334 0.06131 -0.01200 8 1PZ -0.05368 0.02413 -0.13506 0.11231 0.30464 9 3 C 1S -0.00657 -0.05052 -0.02881 0.01447 0.00496 10 1PX -0.10072 0.19743 -0.12331 0.32278 0.05384 11 1PY -0.03065 0.14573 0.05273 -0.26662 -0.04399 12 1PZ 0.00492 0.02344 0.34310 0.23678 -0.13868 13 4 C 1S -0.03436 0.01429 -0.07775 0.01856 -0.01230 14 1PX 0.17920 -0.03308 0.19149 0.16806 -0.11257 15 1PY 0.01418 -0.12575 -0.27176 -0.06231 0.28657 16 1PZ 0.01780 0.07472 -0.08202 0.40043 -0.13886 17 5 C 1S -0.01608 -0.00690 0.02121 -0.02362 0.00031 18 1PX -0.09719 0.12319 0.02494 -0.02865 -0.01943 19 1PY -0.15195 0.12271 0.11987 -0.04286 -0.13788 20 1PZ 0.22297 0.13822 0.00688 -0.19734 -0.13669 21 6 C 1S 0.00818 0.03454 -0.02890 -0.04606 -0.00067 22 1PX 0.07674 0.16761 0.18401 -0.04694 0.12731 23 1PY 0.16322 -0.07367 -0.05079 -0.02074 0.05089 24 1PZ -0.19094 -0.08822 0.07570 0.20967 0.12666 25 7 H 1S -0.09347 0.08522 -0.20527 0.07106 0.05746 26 8 H 1S 0.14978 -0.02938 0.06456 -0.07231 -0.10010 27 9 H 1S 0.00364 -0.11856 -0.14643 0.09458 0.09525 28 10 C 1S -0.01126 0.03319 0.00642 -0.01027 -0.01904 29 1PX 0.16513 -0.23603 0.25226 0.15364 -0.05108 30 1PY 0.04843 -0.13724 -0.15090 -0.09813 0.07954 31 1PZ -0.12805 0.13929 -0.08396 0.33894 0.00203 32 11 C 1S 0.01711 -0.00174 0.01556 -0.01437 -0.00889 33 1PX -0.10488 0.12636 -0.02613 0.20196 -0.13486 34 1PY -0.18856 0.09299 0.08974 -0.21137 0.06153 35 1PZ 0.04679 0.06637 0.22808 0.19872 -0.23686 36 12 H 1S -0.06700 -0.11539 -0.06241 0.11539 0.16324 37 13 H 1S -0.14359 0.08596 0.05756 0.01626 -0.00248 38 14 H 1S 0.05654 -0.05470 -0.17162 0.06935 0.05769 39 15 O 1S -0.11069 -0.04441 0.03317 0.02719 -0.01187 40 1PX 0.51195 0.25298 -0.20210 0.23044 0.02726 41 1PY -0.18405 0.09134 0.24498 0.04663 0.19456 42 1PZ 0.20617 0.35822 0.25019 -0.02651 0.48971 43 16 O 1S 0.04270 0.12051 0.00205 -0.06578 -0.04857 44 1PX -0.07821 0.07294 0.07046 0.10285 -0.07943 45 1PY -0.12468 0.13688 0.09331 0.00819 0.17234 46 1PZ 0.00237 -0.31506 0.17357 0.19047 0.31213 47 17 S 1S -0.16155 -0.06899 0.06169 0.07429 -0.03825 48 1PX 0.28578 0.14606 -0.05542 0.08825 0.01126 49 1PY 0.17512 0.18070 -0.00273 -0.06212 -0.01014 50 1PZ -0.06468 0.14599 0.12089 0.03729 -0.06446 51 1D 0 -0.02717 -0.01678 -0.06526 -0.00685 -0.12522 52 1D+1 -0.03608 -0.02349 0.00088 -0.03112 -0.06985 53 1D-1 -0.02207 0.01462 0.05359 0.00917 0.07235 54 1D+2 -0.04556 -0.02108 -0.01485 0.00406 -0.09377 55 1D-2 0.08388 0.03907 -0.05518 0.02514 -0.05035 56 18 H 1S -0.14519 0.10935 0.08056 -0.03940 -0.05368 57 19 H 1S 0.14701 -0.21136 0.17168 -0.04635 -0.03245 26 27 28 29 30 O O O O V Eigenvalues -- -0.39734 -0.38783 -0.35994 -0.32181 -0.00907 1 1 C 1S 0.00351 -0.00333 -0.02773 -0.00862 0.00757 2 1PX -0.08707 0.50556 -0.02695 0.04705 0.28903 3 1PY -0.06730 0.10491 -0.06032 -0.04322 0.09591 4 1PZ 0.03874 0.20641 0.05096 0.04022 0.10202 5 2 C 1S 0.00151 -0.00405 -0.02960 0.10629 -0.00981 6 1PX -0.01430 -0.12809 0.05037 -0.27143 0.02802 7 1PY 0.07516 -0.02055 0.05638 -0.02415 0.01081 8 1PZ -0.07388 -0.06881 -0.01297 -0.28008 0.04158 9 3 C 1S 0.03650 -0.03167 0.00710 -0.02982 -0.06157 10 1PX 0.00721 0.04737 0.16004 0.14118 -0.01561 11 1PY -0.09563 0.05785 -0.17012 -0.03302 0.10011 12 1PZ -0.03190 -0.12963 0.31519 0.07265 -0.15195 13 4 C 1S -0.08066 -0.03803 0.00111 -0.00890 0.03509 14 1PX 0.19511 0.06091 -0.17124 -0.03758 -0.15981 15 1PY 0.19816 0.11444 0.15236 0.04305 0.06348 16 1PZ 0.10865 0.01884 -0.28490 -0.05787 -0.19495 17 5 C 1S -0.00562 -0.02453 0.01505 -0.01601 0.05554 18 1PX -0.10897 -0.08475 -0.04311 0.10466 -0.20166 19 1PY -0.21874 -0.04279 0.01300 -0.06411 0.07021 20 1PZ 0.07961 0.03712 0.07883 0.01597 -0.08510 21 6 C 1S 0.05623 0.02026 0.04229 -0.02378 0.02124 22 1PX -0.04347 0.56161 -0.01936 0.14606 -0.23373 23 1PY 0.10980 0.15599 0.04249 0.03167 -0.04532 24 1PZ -0.22209 0.12852 -0.12655 0.07673 -0.10717 25 7 H 1S 0.03584 0.03378 -0.01164 0.01270 0.00140 26 8 H 1S 0.07579 0.02797 0.05015 0.03018 0.00023 27 9 H 1S 0.00865 -0.01141 -0.00964 -0.02788 0.02890 28 10 C 1S -0.02031 0.00630 -0.00423 0.01661 0.01211 29 1PX 0.03007 -0.09784 0.28285 0.10824 0.11470 30 1PY 0.06199 0.03580 -0.19975 -0.13387 -0.11287 31 1PZ 0.04002 -0.04675 0.37442 0.21179 0.17423 32 11 C 1S 0.02189 0.00908 0.00634 -0.00855 0.00224 33 1PX -0.04060 -0.03244 -0.25411 -0.06587 0.17843 34 1PY -0.15091 -0.04771 0.21431 0.07409 -0.16049 35 1PZ 0.06083 -0.01715 -0.36103 -0.12105 0.26517 36 12 H 1S 0.05616 -0.03757 -0.06344 0.06299 -0.05111 37 13 H 1S -0.10641 -0.02400 -0.03925 -0.01196 0.01230 38 14 H 1S 0.06408 0.03558 -0.00028 0.00061 -0.00432 39 15 O 1S -0.00195 0.03628 0.02110 -0.02084 -0.04712 40 1PX -0.30434 0.03167 0.16986 -0.37996 -0.17839 41 1PY 0.16414 0.03156 0.10797 -0.26652 0.21671 42 1PZ 0.04103 -0.34600 -0.08630 -0.01241 0.04389 43 16 O 1S -0.00402 -0.00324 -0.00169 0.05061 -0.14407 44 1PX 0.31567 0.16944 0.01027 -0.14566 -0.11271 45 1PY 0.58420 -0.09195 -0.04459 0.01870 -0.20984 46 1PZ -0.28722 -0.07336 -0.23703 0.21510 -0.23659 47 17 S 1S -0.01280 0.17414 0.16319 -0.35078 0.10792 48 1PX 0.03048 -0.03559 -0.09417 0.40489 0.38197 49 1PY 0.05729 -0.05260 -0.04774 0.17834 -0.04455 50 1PZ -0.01410 0.12622 0.08026 0.02456 -0.29602 51 1D 0 0.01376 0.07387 0.02564 0.03832 0.00435 52 1D+1 -0.00162 0.02513 -0.01790 0.10593 0.08175 53 1D-1 0.05878 -0.01165 0.01926 -0.05713 0.06613 54 1D+2 0.05294 0.09441 0.05391 -0.07904 0.02568 55 1D-2 -0.07317 0.03769 0.06842 -0.13336 0.00305 56 18 H 1S -0.11483 -0.05267 -0.00270 0.00242 0.00662 57 19 H 1S 0.00504 -0.04730 0.01574 -0.03054 -0.01728 31 32 33 34 35 V V V V V Eigenvalues -- -0.00155 0.01775 0.03463 0.04153 0.06344 1 1 C 1S -0.02783 0.01346 -0.03506 0.06060 -0.02908 2 1PX 0.23211 0.33431 0.40067 0.07622 -0.02855 3 1PY 0.01278 0.08900 0.05516 0.11495 -0.05847 4 1PZ 0.09748 0.10995 0.15554 -0.00013 -0.00486 5 2 C 1S -0.08126 -0.04772 0.17333 0.08043 0.08416 6 1PX 0.15553 0.08297 -0.25933 -0.13566 -0.11741 7 1PY -0.00478 -0.00053 -0.03000 0.01134 -0.03511 8 1PZ 0.18141 0.07075 -0.31055 -0.17900 -0.13147 9 3 C 1S -0.03598 -0.00672 -0.01974 -0.02206 0.00533 10 1PX 0.22056 -0.05075 0.06688 -0.04432 0.27867 11 1PY -0.11382 0.06066 -0.04039 0.05916 -0.23537 12 1PZ 0.21970 -0.12403 0.05738 -0.12117 0.42484 13 4 C 1S 0.03654 0.01932 0.00803 0.01887 -0.01412 14 1PX 0.10331 -0.12694 0.06815 0.09668 -0.20727 15 1PY -0.16732 0.07354 -0.09201 -0.13064 0.20383 16 1PZ 0.19680 -0.17342 0.11577 0.16712 -0.32355 17 5 C 1S -0.01418 -0.04724 0.05287 0.00407 0.03694 18 1PX 0.01842 0.12504 -0.13368 0.00044 -0.09049 19 1PY -0.02721 -0.05422 0.04371 -0.03482 0.06462 20 1PZ 0.02726 0.04873 -0.05094 0.03800 -0.06829 21 6 C 1S -0.01858 0.01221 -0.01363 -0.03439 0.02685 22 1PX -0.30932 -0.35671 -0.30587 -0.11798 0.07604 23 1PY -0.07806 -0.07370 -0.07740 -0.03736 0.02601 24 1PZ -0.06917 -0.13911 -0.09678 0.03195 -0.03387 25 7 H 1S 0.00517 0.00220 0.00481 0.00322 0.00402 26 8 H 1S -0.01467 -0.00977 0.04174 -0.01122 0.03212 27 9 H 1S -0.00387 -0.04227 0.01355 -0.01849 -0.01344 28 10 C 1S -0.00252 0.00019 0.02106 0.01346 0.00012 29 1PX -0.22438 0.08553 -0.06153 0.05572 -0.22384 30 1PY 0.17496 -0.06505 0.01223 -0.06581 0.17161 31 1PZ -0.32177 0.12406 -0.07473 0.08857 -0.31989 32 11 C 1S -0.01200 -0.00954 0.00275 -0.00507 0.00786 33 1PX -0.16120 0.12876 -0.07780 -0.09585 0.15398 34 1PY 0.16183 -0.10409 0.06652 0.09137 -0.14699 35 1PZ -0.27472 0.17368 -0.11090 -0.15441 0.24963 36 12 H 1S -0.01593 0.05493 0.00167 0.01900 0.02119 37 13 H 1S -0.00565 -0.01218 0.00926 0.01993 -0.00397 38 14 H 1S -0.00129 -0.00499 -0.00072 -0.00131 -0.00091 39 15 O 1S -0.03314 0.01321 0.09196 -0.15941 -0.04916 40 1PX -0.14284 0.08513 0.09825 0.11076 0.07303 41 1PY 0.07236 -0.17182 -0.15477 0.28030 0.06258 42 1PZ -0.13170 -0.18188 0.22795 -0.12650 -0.03511 43 16 O 1S -0.00014 0.13071 -0.05974 0.04832 -0.00676 44 1PX -0.00117 -0.07925 -0.02996 -0.03389 -0.14516 45 1PY -0.07829 0.21685 0.10810 0.01133 0.05170 46 1PZ -0.06334 0.15425 -0.08179 0.17709 0.04093 47 17 S 1S 0.12060 -0.05706 -0.16975 0.02864 -0.03864 48 1PX 0.37459 -0.19104 -0.28276 -0.22867 -0.13509 49 1PY 0.14855 0.25766 -0.37400 0.51009 0.20632 50 1PZ 0.15575 0.47683 -0.13201 -0.39512 -0.11306 51 1D 0 0.03427 0.02295 -0.00834 0.02955 0.04159 52 1D+1 -0.00137 -0.11782 0.06455 0.03533 0.02171 53 1D-1 0.02128 0.00112 -0.09669 0.27538 0.12013 54 1D+2 0.02256 -0.00181 -0.09544 0.22613 0.05797 55 1D-2 -0.05044 -0.05425 0.07228 -0.02734 -0.03250 56 18 H 1S 0.01232 0.00849 0.00317 0.00758 -0.00538 57 19 H 1S -0.00682 -0.00602 -0.00888 -0.00937 0.00395 36 37 38 39 40 V V V V V Eigenvalues -- 0.11392 0.11640 0.12711 0.13555 0.13611 1 1 C 1S 0.12809 -0.00859 -0.11322 0.05379 0.16393 2 1PX -0.03696 0.07778 0.00161 -0.11412 -0.02978 3 1PY 0.26772 -0.09077 -0.15825 0.11623 0.36588 4 1PZ -0.13881 0.00074 0.13588 -0.02736 -0.02299 5 2 C 1S 0.01543 0.09312 0.16651 0.10795 -0.15868 6 1PX 0.26919 0.06123 0.09052 0.32319 -0.15531 7 1PY 0.36092 -0.05696 -0.17855 0.18118 0.33730 8 1PZ -0.24215 -0.07525 0.03519 -0.20413 -0.03614 9 3 C 1S -0.15737 0.01637 -0.08506 -0.15945 -0.14961 10 1PX 0.31633 0.17344 0.01926 0.37032 -0.16424 11 1PY 0.12782 -0.09409 0.11928 -0.00027 0.19052 12 1PZ -0.10238 -0.07966 0.03177 -0.20983 0.33998 13 4 C 1S -0.10711 -0.01174 -0.16747 0.08181 0.26004 14 1PX 0.22061 -0.04014 0.14189 -0.11680 -0.25230 15 1PY 0.23073 -0.04742 0.40296 -0.26223 0.20302 16 1PZ 0.04644 -0.22712 0.06468 -0.13486 0.16162 17 5 C 1S 0.03879 -0.23231 0.40992 0.07911 -0.09672 18 1PX 0.23067 0.52144 0.16809 -0.32189 0.05987 19 1PY 0.35474 -0.26050 0.18035 -0.29832 -0.17892 20 1PZ -0.19942 0.16182 0.40785 0.23976 0.20823 21 6 C 1S 0.08417 0.01384 -0.18228 -0.15608 -0.04001 22 1PX 0.01485 -0.08706 -0.15106 0.00489 -0.09995 23 1PY 0.09863 -0.06487 -0.11579 -0.05839 0.03060 24 1PZ -0.20814 -0.09932 0.34128 0.33256 0.15581 25 7 H 1S 0.03796 0.05056 -0.01198 0.07841 -0.13352 26 8 H 1S 0.10888 0.02303 -0.09843 -0.04371 -0.07341 27 9 H 1S 0.01441 0.08926 -0.00408 0.07075 -0.18535 28 10 C 1S -0.04393 0.00505 -0.01551 0.02945 -0.00314 29 1PX 0.05114 -0.01074 0.02794 0.02139 -0.05590 30 1PY 0.07747 -0.00276 0.03812 -0.03059 0.06582 31 1PZ -0.01603 -0.04630 0.01239 -0.05566 0.01507 32 11 C 1S -0.05270 -0.04225 0.03139 -0.01020 -0.00840 33 1PX 0.07747 0.10114 0.00870 0.01815 -0.01802 34 1PY 0.04998 -0.04966 0.04139 -0.04492 0.00681 35 1PZ -0.04842 0.02255 0.05851 -0.01103 0.07591 36 12 H 1S 0.00857 -0.11832 0.01471 -0.00396 0.08926 37 13 H 1S 0.12592 -0.08421 -0.00609 0.00788 0.06895 38 14 H 1S 0.04484 -0.04532 0.08693 -0.05921 0.10574 39 15 O 1S 0.00713 -0.00610 -0.00447 0.01731 0.00849 40 1PX -0.00431 -0.00724 0.00318 0.00285 -0.02538 41 1PY -0.02001 0.06892 0.01712 -0.04347 0.00659 42 1PZ -0.01130 0.07045 0.01622 -0.00014 0.02567 43 16 O 1S 0.00114 0.11375 0.02591 -0.01758 0.03232 44 1PX -0.04055 0.42094 -0.00038 -0.03994 0.15389 45 1PY -0.04634 -0.15785 -0.03638 0.09206 -0.03402 46 1PZ 0.02591 0.17506 -0.04278 -0.07342 0.02702 47 17 S 1S -0.00355 0.05714 0.00872 -0.02110 0.01511 48 1PX -0.00896 0.01026 -0.00568 -0.03778 0.03387 49 1PY -0.02047 -0.12560 0.00389 -0.02343 -0.08288 50 1PZ 0.02569 -0.19886 -0.02928 0.06830 -0.03963 51 1D 0 -0.04811 -0.04648 0.01937 -0.02912 -0.00114 52 1D+1 0.01575 0.12553 0.04382 -0.03267 0.03021 53 1D-1 0.01169 -0.12227 -0.02702 0.00496 -0.04837 54 1D+2 -0.01876 0.10859 0.03809 -0.00420 0.00816 55 1D-2 0.03024 0.09215 0.02375 0.01348 0.07590 56 18 H 1S -0.08610 0.03124 -0.13565 0.07259 -0.00436 57 19 H 1S -0.09134 -0.04029 -0.02557 -0.11645 0.07856 41 42 43 44 45 V V V V V Eigenvalues -- 0.14838 0.18335 0.18890 0.20156 0.20272 1 1 C 1S 0.11859 -0.40212 0.05788 -0.38203 -0.07525 2 1PX -0.03352 -0.13955 0.09542 0.01721 -0.05741 3 1PY 0.32656 0.18012 0.00496 0.17762 0.10452 4 1PZ 0.03328 0.23821 -0.22919 -0.16815 0.10343 5 2 C 1S -0.26877 0.11100 -0.34017 -0.00767 -0.14233 6 1PX -0.26864 0.03154 0.05806 0.01856 0.01760 7 1PY 0.21113 -0.05380 -0.16420 -0.05835 -0.10451 8 1PZ 0.03869 0.07238 -0.21718 -0.00605 -0.12445 9 3 C 1S 0.41377 -0.02649 -0.04266 0.00289 -0.19252 10 1PX -0.02206 0.02858 -0.08360 0.01318 -0.18533 11 1PY -0.31345 -0.05874 -0.08936 0.05271 -0.20954 12 1PZ -0.08900 -0.06799 0.02684 0.00466 0.02516 13 4 C 1S -0.33798 -0.03050 -0.16502 -0.12766 0.29864 14 1PX 0.17451 0.01044 -0.12923 -0.17609 0.28656 15 1PY -0.12094 -0.06486 0.00432 0.01006 0.08797 16 1PZ -0.23622 -0.04465 0.06733 0.11184 -0.15136 17 5 C 1S 0.18941 -0.29242 -0.11716 0.14636 0.06799 18 1PX 0.08106 -0.05797 -0.03523 0.11706 0.00945 19 1PY 0.04392 0.21845 0.14244 -0.19286 -0.09295 20 1PZ 0.12066 0.14196 0.20221 -0.12791 -0.03111 21 6 C 1S -0.03745 0.31083 -0.24269 0.09698 0.02864 22 1PX -0.11169 -0.13306 0.01503 -0.10507 -0.06207 23 1PY 0.06243 0.32750 -0.02602 0.15952 0.16069 24 1PZ 0.18071 0.16542 -0.07687 0.18235 0.09105 25 7 H 1S 0.09317 0.04437 0.00411 -0.02571 -0.02844 26 8 H 1S -0.10504 0.10040 0.17543 0.44880 -0.03286 27 9 H 1S -0.05966 -0.09794 0.52349 0.03964 0.23332 28 10 C 1S -0.08027 0.03323 0.02591 -0.01316 0.12737 29 1PX 0.01971 0.00155 -0.06906 0.00838 -0.19367 30 1PY 0.04140 -0.05831 -0.09947 0.03772 -0.24984 31 1PZ -0.02139 -0.02904 -0.01459 0.02115 -0.01069 32 11 C 1S 0.06949 -0.00990 0.09770 0.08904 -0.16809 33 1PX -0.01906 -0.00695 -0.18101 -0.19690 0.38127 34 1PY -0.05425 -0.02140 -0.01514 -0.01250 0.11214 35 1PZ 0.00103 -0.00740 0.11525 0.12371 -0.17451 36 12 H 1S -0.08734 0.47676 0.29820 -0.31869 -0.11937 37 13 H 1S 0.10923 0.03775 0.18647 0.05062 0.11542 38 14 H 1S -0.12443 -0.03242 0.03645 0.07133 -0.01044 39 15 O 1S 0.00353 -0.00163 -0.00406 -0.00840 -0.00349 40 1PX -0.02278 -0.00679 -0.01982 0.07694 0.02263 41 1PY -0.00083 0.01630 0.00815 0.00611 -0.01138 42 1PZ -0.00028 0.02497 -0.00594 -0.04611 -0.04759 43 16 O 1S 0.00313 0.00698 0.00654 0.00218 -0.00524 44 1PX 0.00356 0.03178 0.01100 0.04052 0.02015 45 1PY -0.02137 -0.02322 -0.02402 -0.01958 -0.01272 46 1PZ -0.02273 0.02161 -0.01691 -0.02973 -0.03689 47 17 S 1S 0.00417 0.00435 0.00028 0.02080 0.00630 48 1PX 0.04105 0.00324 0.02174 -0.02500 -0.00082 49 1PY -0.02647 -0.00280 0.01357 0.00020 0.00014 50 1PZ 0.00382 -0.02130 0.00940 -0.00400 0.00756 51 1D 0 0.02004 0.02810 -0.07679 -0.07743 -0.17912 52 1D+1 -0.02354 0.06087 -0.03993 0.08382 -0.05511 53 1D-1 0.00455 -0.07765 -0.08254 0.07671 0.06724 54 1D+2 -0.03575 0.08901 0.09899 -0.19437 -0.09701 55 1D-2 0.03663 0.06240 0.02748 -0.33404 -0.15850 56 18 H 1S 0.00599 0.03760 0.02853 0.04263 -0.17649 57 19 H 1S 0.03485 -0.03150 0.06889 -0.00254 0.15563 46 47 48 49 50 V V V V V Eigenvalues -- 0.20393 0.20427 0.20697 0.20976 0.21186 1 1 C 1S 0.02096 -0.17509 0.12369 -0.01257 0.00976 2 1PX -0.06948 0.14213 0.06212 -0.05398 0.02068 3 1PY 0.02282 -0.02166 -0.10463 -0.03548 -0.17392 4 1PZ 0.16025 -0.40802 -0.13747 0.12689 0.05847 5 2 C 1S 0.08192 0.10021 0.11094 -0.02671 0.17161 6 1PX 0.00250 -0.08875 -0.00972 0.09951 -0.03760 7 1PY 0.04543 0.08892 0.20641 -0.03469 -0.01453 8 1PZ -0.02197 0.15535 0.16644 0.01781 0.05577 9 3 C 1S -0.26566 -0.03974 -0.21709 -0.07039 -0.00906 10 1PX -0.06619 -0.05407 -0.08820 -0.01828 0.05334 11 1PY -0.25318 -0.09203 -0.27502 -0.01758 0.06331 12 1PZ -0.07242 -0.02111 -0.10697 -0.01940 -0.00153 13 4 C 1S -0.20751 0.09463 -0.08229 -0.00201 -0.00046 14 1PX -0.18152 0.12546 -0.01617 -0.04652 -0.01303 15 1PY 0.02126 0.01716 0.00382 0.00584 0.06297 16 1PZ 0.14035 -0.08076 0.00163 0.04102 0.03244 17 5 C 1S 0.06320 0.06687 -0.06106 0.08712 -0.01838 18 1PX 0.09674 -0.04737 -0.00008 0.02519 0.03534 19 1PY -0.03175 -0.02799 0.08404 -0.12887 -0.01506 20 1PZ -0.14923 0.06523 0.12335 -0.16242 0.03939 21 6 C 1S 0.12617 -0.16113 -0.17712 -0.13007 -0.27917 22 1PX -0.01324 0.01295 0.04536 -0.04580 -0.03344 23 1PY 0.03180 -0.06530 -0.07291 0.32964 0.29943 24 1PZ 0.00077 0.03423 -0.10225 -0.04995 -0.11630 25 7 H 1S 0.12709 0.00500 0.16472 0.00470 -0.08412 26 8 H 1S -0.15630 0.49200 0.02511 -0.11331 -0.07352 27 9 H 1S -0.07237 -0.24233 -0.28798 0.05895 -0.14545 28 10 C 1S 0.15735 0.05169 0.13479 0.02480 -0.01134 29 1PX -0.10062 -0.04974 -0.08081 -0.02894 -0.04521 30 1PY -0.32336 -0.08236 -0.33389 -0.05741 0.06316 31 1PZ -0.12069 -0.00908 -0.12287 -0.00385 0.06510 32 11 C 1S 0.10371 -0.04075 0.02743 -0.00168 0.00308 33 1PX -0.24295 0.15754 -0.04325 -0.04790 -0.06333 34 1PY 0.06212 0.01650 0.03378 0.00293 -0.30007 35 1PZ 0.19236 -0.09054 0.05191 0.03118 -0.13385 36 12 H 1S -0.16901 -0.00802 0.14633 -0.21690 0.00799 37 13 H 1S -0.06243 0.05397 0.07944 0.39667 0.48055 38 14 H 1S 0.16374 -0.05926 0.04349 0.04278 -0.26415 39 15 O 1S 0.00719 0.00726 -0.00726 0.00949 -0.00352 40 1PX -0.09841 -0.10550 0.10878 0.00316 -0.01408 41 1PY -0.04072 -0.00725 0.02880 0.03188 -0.02564 42 1PZ -0.02563 0.04523 -0.01168 0.13069 -0.07020 43 16 O 1S 0.00328 0.00306 0.00032 0.01265 -0.00092 44 1PX -0.02381 -0.04496 0.05742 -0.08277 0.05072 45 1PY -0.00752 0.02851 -0.02112 0.07126 -0.02985 46 1PZ 0.02480 0.02774 -0.02879 0.07261 -0.03193 47 17 S 1S -0.02235 -0.02355 0.03582 -0.02047 0.00585 48 1PX 0.03251 0.04100 -0.03739 -0.01720 0.00508 49 1PY 0.00454 0.01234 -0.02222 0.01413 -0.00479 50 1PZ 0.00824 -0.00001 -0.00688 0.02334 -0.01902 51 1D 0 -0.26326 0.09792 0.13982 0.58437 -0.37483 52 1D+1 -0.29375 -0.25050 0.35486 0.13824 -0.10912 53 1D-1 0.08069 -0.04812 0.02442 -0.25549 0.15167 54 1D+2 0.09504 0.19493 -0.23551 0.27726 -0.11352 55 1D-2 0.33021 0.39074 -0.35038 0.07124 0.02402 56 18 H 1S -0.01446 -0.06542 -0.03207 0.02055 0.27519 57 19 H 1S -0.00038 0.02881 0.00526 0.01797 0.04226 51 52 53 54 55 V V V V V Eigenvalues -- 0.21356 0.22128 0.22396 0.22813 0.23213 1 1 C 1S -0.00303 0.00044 -0.01580 -0.03759 -0.01630 2 1PX 0.02394 0.00827 0.00842 -0.01445 -0.00048 3 1PY -0.08786 -0.04220 0.02646 0.00615 0.00960 4 1PZ 0.01279 -0.00838 -0.01442 0.00709 -0.03318 5 2 C 1S 0.03764 0.06941 -0.06517 -0.07689 -0.06180 6 1PX -0.08006 0.01265 -0.04187 0.06589 0.00881 7 1PY -0.03903 0.01388 -0.04790 -0.09671 -0.00042 8 1PZ 0.04173 0.02446 -0.02572 -0.02082 0.09799 9 3 C 1S 0.15848 0.09401 0.00434 -0.00584 0.03240 10 1PX 0.00624 0.13182 -0.11614 -0.02832 -0.01924 11 1PY 0.08053 0.00194 0.10210 0.01653 0.04399 12 1PZ 0.04226 -0.09557 0.13754 0.01339 0.03183 13 4 C 1S 0.04229 -0.01933 0.13314 0.01752 0.03185 14 1PX -0.04189 0.11327 0.10992 -0.01254 -0.00138 15 1PY -0.15378 -0.09676 0.11388 0.00845 -0.00659 16 1PZ -0.07506 -0.13462 -0.00814 0.00824 0.01366 17 5 C 1S -0.09272 -0.01511 0.03758 -0.01979 0.07630 18 1PX -0.04116 -0.03201 0.00611 0.02118 -0.07236 19 1PY -0.07156 0.01550 -0.00005 -0.02647 -0.03578 20 1PZ 0.03427 0.04114 0.00766 0.00635 -0.07831 21 6 C 1S -0.16843 -0.04713 0.00819 0.00714 0.00099 22 1PX -0.01436 0.00463 -0.00801 -0.01091 0.00956 23 1PY 0.18789 0.01809 -0.01248 0.03167 0.00113 24 1PZ -0.07222 -0.01200 0.02666 0.01262 0.01485 25 7 H 1S 0.13658 -0.11388 0.54790 0.01955 0.13646 26 8 H 1S -0.01647 0.00261 0.02524 0.01507 0.03320 27 9 H 1S -0.04825 -0.06023 0.05100 0.11853 -0.01326 28 10 C 1S -0.00016 -0.18549 -0.23387 0.00225 -0.13205 29 1PX 0.29120 -0.25788 0.28089 0.02745 0.01363 30 1PY 0.11853 0.04269 -0.18391 -0.00702 -0.04639 31 1PZ -0.13750 0.20731 -0.29125 -0.01834 -0.03219 32 11 C 1S 0.02896 -0.42558 -0.33518 0.01402 0.03303 33 1PX 0.10848 -0.13574 -0.07113 0.00942 0.03459 34 1PY 0.40596 0.15654 -0.16464 -0.00662 0.01424 35 1PZ 0.17492 0.19033 -0.04570 -0.00915 -0.01956 36 12 H 1S 0.03892 0.02699 -0.02761 0.00074 -0.07006 37 13 H 1S 0.29079 0.04801 -0.01798 0.01873 -0.00150 38 14 H 1S 0.31607 0.53070 0.11946 -0.02066 -0.02943 39 15 O 1S -0.00290 0.00005 -0.00130 -0.00516 0.00492 40 1PX -0.00738 -0.00488 -0.00552 -0.05595 0.02016 41 1PY -0.00770 -0.00558 0.00491 -0.01622 -0.03736 42 1PZ -0.03232 -0.01024 0.00377 -0.05824 -0.03467 43 16 O 1S -0.00280 -0.00187 -0.00292 0.01489 0.01353 44 1PX 0.04192 0.00376 0.00139 0.05211 -0.12245 45 1PY -0.01353 0.00527 -0.01193 0.04871 0.13348 46 1PZ -0.01636 -0.00491 -0.00660 0.05130 0.00970 47 17 S 1S 0.00429 0.00025 -0.00010 0.00530 -0.01860 48 1PX 0.00690 -0.00200 0.00725 -0.00478 -0.00725 49 1PY -0.00435 0.00059 -0.00237 0.03531 0.06051 50 1PZ -0.01739 -0.00029 -0.00975 0.03322 0.10554 51 1D 0 -0.17299 -0.03614 0.03578 0.25738 -0.46704 52 1D+1 -0.09004 0.02566 -0.09983 0.29062 0.68753 53 1D-1 0.06457 0.04533 -0.00656 0.44121 -0.14140 54 1D+2 -0.05555 -0.04042 -0.00348 -0.53633 0.29425 55 1D-2 -0.00836 0.05093 -0.03486 0.55276 0.22988 56 18 H 1S -0.38555 0.21288 0.38659 -0.00724 -0.05329 57 19 H 1S -0.31266 0.38642 -0.14695 -0.02610 0.08292 56 57 V V Eigenvalues -- 0.23523 0.26752 1 1 C 1S 0.00988 -0.00218 2 1PX 0.00251 -0.00185 3 1PY 0.02622 0.00390 4 1PZ -0.02587 -0.01063 5 2 C 1S -0.07280 -0.03933 6 1PX -0.02686 0.02394 7 1PY 0.01214 -0.00178 8 1PZ 0.03017 0.04144 9 3 C 1S -0.02690 0.00663 10 1PX -0.11483 -0.00974 11 1PY -0.18086 0.00116 12 1PZ -0.01534 0.00076 13 4 C 1S 0.01017 -0.00207 14 1PX 0.12383 0.00001 15 1PY 0.03724 0.00232 16 1PZ -0.06023 -0.00320 17 5 C 1S 0.05069 -0.02763 18 1PX -0.00684 0.03116 19 1PY 0.02146 0.00341 20 1PZ -0.00269 0.02895 21 6 C 1S 0.00184 -0.00406 22 1PX 0.00256 -0.00169 23 1PY -0.02729 -0.00301 24 1PZ 0.01646 0.00063 25 7 H 1S -0.37260 0.00180 26 8 H 1S 0.01423 0.00616 27 9 H 1S 0.03187 0.00671 28 10 C 1S 0.50833 -0.00101 29 1PX 0.12360 0.00305 30 1PY 0.15773 0.00059 31 1PZ -0.01119 -0.00132 32 11 C 1S -0.27198 -0.00060 33 1PX -0.08486 0.00029 34 1PY -0.06467 0.00002 35 1PZ 0.02075 0.00080 36 12 H 1S -0.02415 0.01397 37 13 H 1S -0.02278 0.00012 38 14 H 1S 0.16768 0.00013 39 15 O 1S 0.00078 0.13317 40 1PX 0.00618 -0.00357 41 1PY -0.00538 -0.30659 42 1PZ -0.00612 0.15635 43 16 O 1S 0.00266 -0.01716 44 1PX -0.03362 0.05797 45 1PY 0.02724 -0.07972 46 1PZ -0.00116 -0.02661 47 17 S 1S -0.00273 -0.06893 48 1PX 0.00262 0.04278 49 1PY 0.01495 -0.22454 50 1PZ 0.02757 0.10115 51 1D 0 -0.07966 0.09441 52 1D+1 0.15892 0.07340 53 1D-1 -0.03879 0.70645 54 1D+2 0.06133 0.48935 55 1D-2 0.04102 -0.16116 56 18 H 1S 0.29108 0.00031 57 19 H 1S -0.48995 -0.00145 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10952 2 1PX -0.02607 0.99176 3 1PY -0.01630 0.00412 0.94930 4 1PZ 0.07169 -0.02430 -0.00597 1.04495 5 2 C 1S 0.23686 -0.05273 0.41225 -0.16785 1.13417 6 1PX 0.04388 0.17915 0.08680 0.02093 -0.06454 7 1PY -0.43624 0.08649 -0.59373 0.24742 0.03736 8 1PZ 0.16732 0.03744 0.28529 0.00984 -0.01653 9 3 C 1S -0.00150 0.00828 0.00078 0.00795 0.23771 10 1PX 0.00042 -0.00642 0.00776 -0.01650 -0.37662 11 1PY -0.00208 -0.03047 -0.01091 0.00139 -0.12035 12 1PZ 0.00379 0.02020 0.01287 -0.00002 0.17349 13 4 C 1S -0.01539 -0.04185 -0.01533 -0.00581 -0.01483 14 1PX 0.00767 0.04069 0.00666 0.00969 0.00611 15 1PY 0.00443 0.05792 0.01089 0.01619 -0.01736 16 1PZ -0.00953 0.00742 -0.01339 0.00531 -0.01274 17 5 C 1S 0.00155 -0.01789 -0.00475 0.00164 -0.03819 18 1PX -0.00316 0.01610 -0.00129 0.01267 0.02471 19 1PY -0.00261 -0.01553 -0.00107 -0.02594 -0.01232 20 1PZ -0.00652 -0.00505 0.02103 0.02003 -0.00723 21 6 C 1S 0.31984 0.19476 -0.34377 -0.31779 -0.00253 22 1PX -0.19349 0.72963 0.35136 0.42239 0.01472 23 1PY 0.34020 0.34789 -0.17058 -0.23846 -0.00948 24 1PZ 0.32281 0.42511 -0.28448 -0.08294 0.00299 25 7 H 1S 0.00231 0.00005 0.00317 -0.00237 -0.01970 26 8 H 1S 0.58177 -0.23112 -0.14499 0.74065 -0.01823 27 9 H 1S -0.00385 0.00376 0.00279 0.00502 0.53728 28 10 C 1S 0.01468 -0.01032 0.01917 -0.01299 -0.01585 29 1PX -0.03184 0.00276 -0.04831 0.01829 0.03401 30 1PY 0.00283 0.02285 0.01149 0.00676 0.00358 31 1PZ -0.03487 -0.01520 -0.05954 0.01482 -0.00605 32 11 C 1S 0.00350 0.00568 0.00364 0.00022 0.01758 33 1PX -0.00726 -0.03048 -0.01034 -0.00717 -0.02224 34 1PY 0.00145 0.01301 0.00395 0.00438 0.00276 35 1PZ 0.00103 -0.02499 -0.00647 -0.01056 0.01194 36 12 H 1S 0.03600 0.02330 -0.02850 -0.02852 0.01298 37 13 H 1S -0.01637 -0.00961 0.00226 0.01240 0.04379 38 14 H 1S -0.00129 0.00436 -0.00064 0.00196 -0.00841 39 15 O 1S 0.00984 -0.01050 0.01012 -0.01190 0.00787 40 1PX 0.00104 0.02392 0.01693 0.00803 -0.09445 41 1PY -0.01800 0.01662 -0.02173 0.01750 -0.02824 42 1PZ 0.02369 -0.01156 0.02922 -0.02205 -0.09333 43 16 O 1S -0.00545 0.01805 0.00313 0.01297 0.01388 44 1PX -0.00474 0.07005 0.02562 0.03226 -0.01316 45 1PY 0.00123 -0.03237 0.00204 -0.01123 -0.02380 46 1PZ -0.02471 0.07878 0.00441 0.04100 -0.02196 47 17 S 1S -0.00775 0.03396 -0.00029 0.01831 0.06616 48 1PX 0.00703 -0.02677 -0.01775 -0.00923 0.25728 49 1PY -0.02443 0.02284 -0.02565 0.03871 0.05935 50 1PZ 0.00808 -0.01316 0.00502 -0.00433 0.26545 51 1D 0 -0.00151 -0.01356 -0.00275 -0.00236 0.06146 52 1D+1 0.00008 -0.01421 -0.00346 -0.00852 0.08209 53 1D-1 -0.01727 0.01088 -0.02698 0.01798 -0.01372 54 1D+2 -0.00973 0.01280 -0.00747 0.01367 0.02193 55 1D-2 -0.00547 0.00625 -0.00611 0.00722 -0.02242 56 18 H 1S -0.00119 -0.01186 -0.00274 -0.00311 0.00498 57 19 H 1S -0.00366 0.00613 -0.00426 0.00538 0.05277 6 7 8 9 10 6 1PX 1.09039 7 1PY -0.01711 1.05870 8 1PZ 0.02510 0.05175 1.13048 9 3 C 1S 0.41628 0.13840 -0.18456 1.08589 10 1PX -0.47156 -0.21509 0.29529 0.00804 0.92677 11 1PY -0.21237 0.02392 0.05793 -0.00509 -0.00925 12 1PZ 0.32586 0.08424 0.00750 -0.00830 0.02627 13 4 C 1S -0.02675 -0.00185 0.01844 0.27935 0.18006 14 1PX 0.01204 0.01130 -0.00343 -0.16881 0.03064 15 1PY -0.02783 0.00194 0.03093 0.32059 0.17922 16 1PZ -0.02880 -0.00676 0.01369 0.30196 0.24317 17 5 C 1S 0.01014 0.01893 0.02211 -0.00986 -0.01063 18 1PX -0.07074 -0.01194 -0.04004 -0.02197 0.00546 19 1PY 0.00575 -0.02451 0.02508 -0.01778 -0.02779 20 1PZ -0.02820 0.02793 -0.04264 -0.01044 -0.00678 21 6 C 1S -0.00277 0.01081 0.00683 -0.01409 0.00367 22 1PX -0.04751 -0.03316 -0.02899 -0.04728 0.06308 23 1PY -0.01093 0.02144 -0.02258 -0.02085 0.02087 24 1PZ -0.02221 0.01285 -0.00034 -0.01238 0.03185 25 7 H 1S -0.02388 -0.00919 0.01004 -0.00777 -0.02327 26 8 H 1S -0.00156 0.02739 -0.01651 0.02537 -0.03732 27 9 H 1S -0.29900 0.53062 0.54091 0.00200 -0.00185 28 10 C 1S -0.01202 -0.01709 -0.00682 0.33649 0.20873 29 1PX 0.01414 0.01340 -0.03380 -0.22151 0.23342 30 1PY 0.03766 0.00307 0.00658 -0.47064 -0.44158 31 1PZ -0.02270 0.00364 -0.03026 -0.10879 0.25058 32 11 C 1S 0.03182 0.00916 -0.01411 -0.01074 -0.00656 33 1PX -0.03778 -0.01200 0.01407 0.01583 0.00039 34 1PY -0.00145 -0.00032 -0.00027 -0.02067 0.00071 35 1PZ 0.02328 0.00915 -0.01056 -0.01383 -0.00466 36 12 H 1S 0.00004 -0.00513 0.00077 0.03595 0.02272 37 13 H 1S 0.00983 -0.07475 0.02917 0.00661 -0.00360 38 14 H 1S -0.01344 -0.00290 0.00869 0.05439 0.03249 39 15 O 1S -0.01163 -0.01703 -0.00261 -0.00445 0.00527 40 1PX 0.10640 0.01737 0.15903 -0.01684 0.01457 41 1PY 0.03918 0.01787 0.00755 0.01925 -0.01751 42 1PZ 0.12180 -0.00441 0.13120 -0.00187 0.00334 43 16 O 1S -0.03422 0.00698 -0.01859 -0.00991 0.00903 44 1PX 0.01238 -0.01019 0.00695 -0.01233 0.02136 45 1PY 0.02763 0.01429 0.06235 -0.01472 0.01877 46 1PZ 0.02023 0.00505 0.04662 -0.02422 0.01959 47 17 S 1S -0.10623 -0.01128 -0.14640 0.01123 -0.00748 48 1PX -0.27602 -0.03805 -0.44513 0.01354 -0.02882 49 1PY -0.09064 0.07732 -0.10702 0.00045 -0.01094 50 1PZ -0.37111 -0.04080 -0.35867 -0.01762 0.02725 51 1D 0 -0.10894 -0.00642 -0.07810 -0.01314 0.01891 52 1D+1 -0.09138 -0.01858 -0.13908 0.00334 -0.01598 53 1D-1 0.02018 0.04926 0.02161 0.00781 -0.01220 54 1D+2 -0.01019 0.00570 -0.05634 0.01241 -0.02178 55 1D-2 0.03650 0.02221 0.03648 0.00592 -0.01227 56 18 H 1S 0.00501 0.00064 -0.00487 -0.01684 -0.01149 57 19 H 1S 0.07201 0.03134 -0.02702 -0.01023 0.01463 11 12 13 14 15 11 1PY 0.95272 12 1PZ -0.00373 0.94930 13 4 C 1S -0.31610 -0.29969 1.10897 14 1PX 0.14336 0.21809 -0.02331 0.97836 15 1PY -0.22024 -0.38279 -0.01196 -0.00445 0.97741 16 1PZ -0.36061 -0.13016 0.00913 0.00775 -0.00810 17 5 C 1S 0.01032 0.00835 0.24061 -0.25773 -0.35018 18 1PX 0.02661 0.01722 0.26490 -0.15412 -0.37987 19 1PY 0.01534 0.02379 0.38491 -0.37419 -0.41259 20 1PZ 0.00237 0.00697 0.03959 -0.01105 -0.06930 21 6 C 1S 0.01040 -0.00246 -0.01068 0.00963 0.01216 22 1PX 0.02839 -0.03708 0.00017 0.00582 -0.01813 23 1PY 0.01152 -0.01143 -0.00942 0.01214 0.00634 24 1PZ 0.00076 -0.00998 0.02187 -0.02554 -0.03290 25 7 H 1S -0.00291 0.00897 0.05396 -0.02477 0.05546 26 8 H 1S -0.00848 0.00784 0.00304 -0.00071 -0.00190 27 9 H 1S 0.00561 0.01108 0.03863 -0.02081 0.03690 28 10 C 1S 0.43678 0.10298 -0.01142 0.00263 -0.01323 29 1PX -0.44417 0.25228 -0.00785 0.00483 -0.00269 30 1PY -0.29489 -0.38514 0.02216 -0.01806 0.02075 31 1PZ -0.38830 0.56475 0.01852 -0.00996 0.00522 32 11 C 1S 0.00710 0.00739 0.33602 0.42686 0.04838 33 1PX -0.01900 -0.00926 -0.45356 -0.20365 -0.23737 34 1PY 0.01581 0.00693 -0.04699 -0.23429 0.29523 35 1PZ 0.01533 0.01416 0.26699 0.61934 -0.23602 36 12 H 1S -0.03463 -0.03540 -0.01624 0.02066 0.02207 37 13 H 1S -0.00629 0.00334 0.02743 -0.02841 -0.03057 38 14 H 1S -0.04997 -0.04961 -0.00922 -0.01566 -0.01482 39 15 O 1S 0.00123 -0.00034 0.00334 -0.00313 -0.00619 40 1PX 0.01063 -0.00011 0.01192 -0.01204 -0.01411 41 1PY -0.01227 0.01164 -0.01172 0.00757 0.02311 42 1PZ -0.00146 -0.00040 0.00675 -0.01003 -0.00442 43 16 O 1S 0.00670 0.00246 0.01038 0.00303 -0.02810 44 1PX -0.00008 0.01148 -0.04652 0.02809 0.05615 45 1PY 0.00714 -0.00972 -0.05131 0.02366 0.06409 46 1PZ 0.01460 0.00197 0.00018 0.00535 -0.00875 47 17 S 1S -0.01254 0.01784 -0.00837 0.00358 0.01249 48 1PX -0.00121 -0.04052 -0.02556 0.01796 0.03192 49 1PY 0.00988 -0.01334 -0.00717 0.01811 0.00610 50 1PZ 0.01079 0.00108 0.00252 0.01404 -0.02330 51 1D 0 0.00802 -0.00838 -0.00225 0.00508 0.00016 52 1D+1 0.00083 -0.00566 -0.00064 0.00204 -0.00828 53 1D-1 -0.00423 0.00234 -0.00521 0.00256 0.01147 54 1D+2 -0.00707 0.00151 -0.00907 0.00731 0.01232 55 1D-2 -0.00186 0.00466 0.00864 -0.00792 -0.00869 56 18 H 1S 0.01546 0.01664 -0.00580 -0.00670 0.01544 57 19 H 1S -0.00880 -0.01951 -0.01608 0.00706 -0.01895 16 17 18 19 20 16 1PZ 0.98106 17 5 C 1S -0.04732 1.10024 18 1PX -0.02106 0.09246 0.81764 19 1PY -0.08543 -0.06349 0.02038 0.97516 20 1PZ 0.10720 -0.01400 -0.08392 0.07659 0.95051 21 6 C 1S 0.00459 0.23395 -0.10876 -0.15761 0.42086 22 1PX 0.02742 0.08858 0.12743 -0.05940 0.19795 23 1PY 0.02395 0.15736 -0.04219 -0.00685 0.23066 24 1PZ -0.00130 -0.41037 0.19102 0.25312 -0.55694 25 7 H 1S 0.04907 -0.00749 -0.00844 -0.01235 -0.00258 26 8 H 1S 0.00431 0.04394 -0.01362 -0.02811 0.07495 27 9 H 1S 0.03192 0.01373 -0.00260 0.00155 0.00415 28 10 C 1S -0.00966 0.01742 0.02229 0.02770 0.00488 29 1PX 0.00105 -0.00873 -0.00565 -0.01317 -0.00094 30 1PY 0.02139 -0.02184 -0.03557 -0.03285 -0.00606 31 1PZ 0.01774 -0.00925 0.00098 -0.01009 0.00116 32 11 C 1S -0.24741 -0.01919 -0.00936 -0.00373 0.00844 33 1PX 0.61899 0.01488 0.02432 0.02329 0.00668 34 1PY -0.24239 0.03513 -0.00491 0.02101 0.00021 35 1PZ 0.41134 -0.00783 0.02073 -0.01673 0.00035 36 12 H 1S -0.00301 0.55246 0.27530 -0.55419 -0.51392 37 13 H 1S -0.00889 -0.02252 0.01348 0.00227 -0.01841 38 14 H 1S -0.00316 -0.02087 -0.01509 -0.02266 -0.00223 39 15 O 1S 0.00047 0.00096 0.00191 0.00101 0.00248 40 1PX -0.00023 0.00209 -0.03753 0.01874 -0.01075 41 1PY -0.00338 0.00025 0.02228 -0.01145 -0.00481 42 1PZ -0.00293 -0.01162 0.05196 -0.02135 0.01641 43 16 O 1S 0.01192 0.07376 -0.24952 0.09370 -0.10760 44 1PX -0.00318 0.32697 -0.54951 0.27512 -0.30432 45 1PY -0.00604 -0.08450 0.19238 0.08037 0.06307 46 1PZ 0.00390 0.17782 -0.36855 0.12103 -0.01823 47 17 S 1S -0.00229 0.04110 -0.07603 0.02214 -0.04609 48 1PX -0.00292 0.00612 0.05124 -0.03916 0.01265 49 1PY 0.01090 -0.03708 0.00894 0.00234 0.01993 50 1PZ 0.01698 -0.01369 -0.04214 0.03391 0.00381 51 1D 0 0.00396 -0.01072 0.01650 -0.00509 0.00648 52 1D+1 -0.00119 -0.00668 0.00972 -0.00804 0.00504 53 1D-1 -0.00191 -0.00615 0.03322 -0.01840 0.01026 54 1D+2 0.00098 0.00748 -0.03328 0.01819 -0.01106 55 1D-2 -0.00085 -0.00194 -0.01265 0.00658 -0.00393 56 18 H 1S 0.01047 0.05585 0.04855 0.06417 0.00152 57 19 H 1S -0.01528 0.00483 0.00093 0.00718 0.00065 21 22 23 24 25 21 6 C 1S 1.12905 22 1PX 0.01940 1.03426 23 1PY -0.06688 -0.00415 1.07423 24 1PZ -0.01142 0.01199 -0.01729 1.01294 25 7 H 1S -0.00085 0.00525 0.00098 0.00248 0.83919 26 8 H 1S -0.01597 0.01216 -0.01471 -0.01290 -0.00207 27 9 H 1S 0.03758 -0.02592 0.03090 0.02659 0.01719 28 10 C 1S 0.00205 0.01008 0.00289 0.00258 0.55684 29 1PX -0.00428 -0.02110 -0.00615 -0.00670 -0.34400 30 1PY -0.00212 -0.00643 -0.00314 -0.00247 0.51494 31 1PZ -0.00525 -0.01259 -0.00461 -0.00424 0.51846 32 11 C 1S 0.01532 -0.00214 0.00825 -0.02523 0.00638 33 1PX -0.03680 -0.01064 -0.02006 0.05592 0.00296 34 1PY 0.01317 0.01939 0.01114 -0.01573 0.00390 35 1PZ -0.02289 -0.02765 -0.01641 0.02789 0.00104 36 12 H 1S -0.01961 -0.00911 -0.01198 0.02666 0.00924 37 13 H 1S 0.58247 0.11820 -0.76140 0.15754 -0.00001 38 14 H 1S 0.00377 0.00146 0.00351 -0.00524 0.00691 39 15 O 1S -0.00217 -0.00837 -0.00263 0.00421 0.00037 40 1PX 0.00437 -0.04079 -0.00794 -0.01518 -0.00040 41 1PY 0.00402 0.00567 0.00465 -0.01419 0.00013 42 1PZ 0.00019 -0.05631 -0.01012 -0.01420 0.00060 43 16 O 1S 0.00872 0.03907 0.00633 -0.00515 -0.00082 44 1PX 0.01624 0.00745 -0.00551 -0.01497 0.00077 45 1PY 0.03219 0.01138 0.00988 -0.04031 0.00162 46 1PZ -0.06262 -0.03357 -0.03178 0.07863 -0.00117 47 17 S 1S 0.00044 0.01194 0.00388 -0.00223 0.00014 48 1PX -0.01468 0.08157 0.01305 0.03445 0.00455 49 1PY 0.00771 0.07306 0.01362 0.00096 0.00017 50 1PZ -0.00566 0.08351 0.00981 0.03757 0.00153 51 1D 0 0.00571 0.02764 0.00718 -0.00327 0.00122 52 1D+1 -0.00528 0.02182 0.00245 0.01030 -0.00027 53 1D-1 0.00389 0.00438 0.00607 -0.00667 -0.00098 54 1D+2 0.00881 0.02269 0.00692 -0.01262 -0.00051 55 1D-2 0.00678 -0.01014 0.00091 -0.01105 -0.00134 56 18 H 1S -0.00669 0.00130 -0.00464 0.01264 -0.00225 57 19 H 1S -0.00113 -0.01523 -0.00472 -0.00477 0.00709 26 27 28 29 30 26 8 H 1S 0.85036 27 9 H 1S -0.01276 0.82106 28 10 C 1S -0.00305 -0.01015 1.12049 29 1PX 0.01196 -0.00247 0.02990 1.10784 30 1PY -0.00206 0.01461 0.05724 -0.01872 1.04005 31 1PZ 0.01205 -0.00033 0.01759 -0.05353 0.01358 32 11 C 1S 0.00388 -0.00522 -0.01601 -0.01450 0.00122 33 1PX -0.00729 0.00511 -0.00547 -0.06995 0.04363 34 1PY 0.00215 -0.00045 -0.01360 0.04279 -0.04925 35 1PZ -0.00303 -0.00555 -0.00493 -0.09549 0.07487 36 12 H 1S -0.01429 0.00804 -0.00670 0.00244 0.00843 37 13 H 1S -0.00797 -0.00973 0.00378 -0.00571 -0.00080 38 14 H 1S 0.00019 0.00851 0.00571 0.00533 0.00203 39 15 O 1S -0.00314 -0.00033 0.00114 0.00127 -0.00422 40 1PX -0.01196 0.01699 -0.00305 -0.01040 0.00749 41 1PY 0.00588 -0.01251 -0.00485 -0.00913 0.01762 42 1PZ -0.01715 -0.01428 -0.00530 -0.01074 0.01571 43 16 O 1S 0.00618 0.01119 0.00336 0.00103 -0.00830 44 1PX 0.00417 -0.01083 -0.00003 -0.00049 -0.00091 45 1PY 0.00096 0.03322 -0.00297 0.00380 -0.00145 46 1PZ -0.00241 0.03258 0.00340 -0.00516 -0.00526 47 17 S 1S 0.01430 -0.00058 0.00314 0.00068 -0.00464 48 1PX 0.02744 -0.03192 0.01173 0.04616 -0.04885 49 1PY 0.01581 0.02367 0.00110 0.01338 -0.01264 50 1PZ 0.02256 0.01799 0.01551 0.02850 -0.05174 51 1D 0 0.00579 0.01362 0.00458 0.00816 -0.01520 52 1D+1 0.00482 -0.01604 0.00344 0.00918 -0.00912 53 1D-1 0.00578 0.02309 -0.00458 -0.00043 0.00816 54 1D+2 0.00860 -0.01219 -0.00183 0.00022 0.00602 55 1D-2 0.00012 0.00582 -0.00263 -0.00489 0.00785 56 18 H 1S -0.00035 -0.00231 0.00113 0.00619 -0.00732 57 19 H 1S 0.00591 0.00721 0.55478 0.68862 0.23255 31 32 33 34 35 31 1PZ 1.08958 32 11 C 1S 0.00717 1.12109 33 1PX -0.08300 0.05979 1.03324 34 1PY 0.08804 0.00504 0.02391 1.12315 35 1PZ -0.13557 -0.03379 0.00164 0.05382 1.03549 36 12 H 1S 0.00453 -0.00863 0.00780 -0.00673 -0.00268 37 13 H 1S -0.00619 -0.00293 0.00903 -0.00201 0.00534 38 14 H 1S -0.00119 0.55703 0.24906 -0.57582 -0.50963 39 15 O 1S 0.00354 -0.00078 0.00081 0.00104 -0.00126 40 1PX -0.01454 -0.00028 0.00923 -0.00653 0.00986 41 1PY -0.01831 0.00115 -0.00666 0.00269 -0.00389 42 1PZ -0.01837 -0.00375 -0.00174 0.00782 -0.01152 43 16 O 1S 0.00427 0.00496 0.00604 -0.01188 0.01922 44 1PX 0.00100 0.01935 0.02701 -0.04945 0.08514 45 1PY 0.00569 0.00096 0.00997 -0.01024 0.01890 46 1PZ -0.00439 0.01178 0.01078 -0.02467 0.03965 47 17 S 1S 0.00268 0.00480 -0.00178 -0.00591 0.01111 48 1PX 0.07147 0.00277 -0.01167 0.00280 -0.00238 49 1PY 0.01824 0.00216 -0.00057 -0.00506 0.00395 50 1PZ 0.05598 0.00190 0.00258 -0.00497 0.00535 51 1D 0 0.01712 -0.00070 0.00065 -0.00009 -0.00068 52 1D+1 0.01243 0.00048 -0.00244 0.00221 -0.00210 53 1D-1 -0.00669 -0.00017 -0.00360 0.00244 -0.00371 54 1D+2 -0.00383 0.00331 0.00013 -0.00522 0.00781 55 1D-2 -0.01038 0.00014 0.00098 0.00005 0.00005 56 18 H 1S -0.00590 0.55401 0.46936 0.65371 0.08056 57 19 H 1S -0.35228 0.00024 -0.00121 0.00714 0.00763 36 37 38 39 40 36 12 H 1S 0.85104 37 13 H 1S -0.00731 0.83579 38 14 H 1S 0.01896 -0.00256 0.84309 39 15 O 1S 0.00212 0.00254 -0.00037 1.88315 40 1PX -0.02955 0.00226 -0.00026 0.00214 1.73719 41 1PY 0.02200 -0.00596 0.00097 0.23872 0.06853 42 1PZ 0.02368 0.00019 -0.00067 -0.13133 0.00860 43 16 O 1S -0.01088 0.01039 -0.00012 0.01464 -0.06606 44 1PX -0.01455 0.02717 0.00594 -0.03235 0.00277 45 1PY -0.00446 -0.00604 0.00453 -0.02852 -0.16209 46 1PZ -0.00435 0.03025 0.00158 0.05239 -0.12780 47 17 S 1S 0.01532 0.00478 0.00054 0.07814 0.09781 48 1PX 0.07165 -0.00025 0.00072 0.01952 0.43410 49 1PY -0.04973 -0.00784 0.00141 0.31050 -0.08606 50 1PZ -0.05252 0.00994 -0.00019 -0.17636 -0.01476 51 1D 0 -0.00798 -0.00173 0.00038 -0.01279 -0.01541 52 1D+1 -0.00061 0.00031 -0.00141 0.00091 -0.17432 53 1D-1 0.01761 -0.00723 0.00049 -0.05142 0.01520 54 1D+2 -0.01708 -0.00144 0.00094 -0.05421 0.05124 55 1D-2 -0.02146 -0.00180 -0.00065 -0.00477 0.33472 56 18 H 1S 0.00193 0.00679 0.00368 0.00117 0.00254 57 19 H 1S -0.00337 0.00056 -0.00187 -0.00091 0.00009 41 42 43 44 45 41 1PY 1.40789 42 1PZ 0.14908 1.62461 43 16 O 1S 0.03409 0.08441 1.88041 44 1PX 0.01368 -0.07352 -0.11483 1.42262 45 1PY 0.18598 0.06912 -0.07063 0.21960 1.62654 46 1PZ -0.01068 0.10199 -0.18209 -0.14278 -0.12663 47 17 S 1S -0.20426 0.10569 0.00601 -0.06979 0.15310 48 1PX -0.20092 0.03997 0.14244 -0.03717 0.40409 49 1PY -0.45717 0.54517 -0.14934 0.27622 -0.16266 50 1PZ 0.57080 0.19621 -0.13846 0.15095 -0.35771 51 1D 0 -0.08227 -0.25996 -0.00705 0.03694 -0.02122 52 1D+1 -0.05832 -0.07031 -0.00318 -0.00677 -0.09294 53 1D-1 0.25971 0.08211 0.03935 -0.05202 0.14758 54 1D+2 0.10418 -0.24541 -0.03929 0.13515 0.03982 55 1D-2 0.00197 -0.05094 -0.03705 0.03724 -0.15533 56 18 H 1S -0.00303 0.00288 0.00076 -0.01415 -0.00904 57 19 H 1S 0.00480 0.00156 -0.00164 -0.00308 -0.00369 46 47 48 49 50 46 1PZ 1.64287 47 17 S 1S 0.03203 1.85390 48 1PX 0.32285 -0.28008 1.02946 49 1PY -0.31610 -0.14713 0.12444 0.77188 50 1PZ -0.06626 0.09739 0.01039 0.00849 0.80366 51 1D 0 -0.13160 0.00577 0.02854 -0.01923 0.02032 52 1D+1 -0.00149 -0.03879 0.03362 0.05003 0.08063 53 1D-1 0.00830 0.02826 -0.01708 -0.12460 0.07179 54 1D+2 -0.14392 0.07098 -0.05840 -0.11141 0.07330 55 1D-2 -0.16655 0.07312 -0.04693 0.00697 0.03311 56 18 H 1S -0.00358 -0.00256 -0.00533 -0.00374 -0.00055 57 19 H 1S -0.00343 0.00187 -0.00309 -0.00009 -0.00832 51 52 53 54 55 51 1D 0 0.06432 52 1D+1 0.02997 0.05042 53 1D-1 -0.02680 -0.02481 0.06980 54 1D+2 0.04690 0.00213 0.01362 0.08182 55 1D-2 0.01419 -0.02831 -0.00983 0.03460 0.09763 56 18 H 1S -0.00070 0.00100 -0.00116 -0.00276 0.00177 57 19 H 1S -0.00412 0.00081 0.00326 0.00310 0.00286 56 57 56 18 H 1S 0.83925 57 19 H 1S 0.03315 0.83733 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10952 2 1PX 0.00000 0.99176 3 1PY 0.00000 0.00000 0.94930 4 1PZ 0.00000 0.00000 0.00000 1.04495 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.13417 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.09039 7 1PY 0.00000 1.05870 8 1PZ 0.00000 0.00000 1.13048 9 3 C 1S 0.00000 0.00000 0.00000 1.08589 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92677 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95272 12 1PZ 0.00000 0.94930 13 4 C 1S 0.00000 0.00000 1.10897 14 1PX 0.00000 0.00000 0.00000 0.97836 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97741 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98106 17 5 C 1S 0.00000 1.10024 18 1PX 0.00000 0.00000 0.81764 19 1PY 0.00000 0.00000 0.00000 0.97516 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95051 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12905 22 1PX 0.00000 1.03426 23 1PY 0.00000 0.00000 1.07423 24 1PZ 0.00000 0.00000 0.00000 1.01294 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83919 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85036 27 9 H 1S 0.00000 0.82106 28 10 C 1S 0.00000 0.00000 1.12049 29 1PX 0.00000 0.00000 0.00000 1.10784 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04005 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.08958 32 11 C 1S 0.00000 1.12109 33 1PX 0.00000 0.00000 1.03324 34 1PY 0.00000 0.00000 0.00000 1.12315 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03549 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85104 37 13 H 1S 0.00000 0.83579 38 14 H 1S 0.00000 0.00000 0.84309 39 15 O 1S 0.00000 0.00000 0.00000 1.88315 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73719 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.40789 42 1PZ 0.00000 1.62461 43 16 O 1S 0.00000 0.00000 1.88041 44 1PX 0.00000 0.00000 0.00000 1.42262 45 1PY 0.00000 0.00000 0.00000 0.00000 1.62654 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.64287 47 17 S 1S 0.00000 1.85390 48 1PX 0.00000 0.00000 1.02946 49 1PY 0.00000 0.00000 0.00000 0.77188 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80366 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06432 52 1D+1 0.00000 0.05042 53 1D-1 0.00000 0.00000 0.06980 54 1D+2 0.00000 0.00000 0.00000 0.08182 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09763 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83925 57 19 H 1S 0.00000 0.83733 Gross orbital populations: 1 1 1 C 1S 1.10952 2 1PX 0.99176 3 1PY 0.94930 4 1PZ 1.04495 5 2 C 1S 1.13417 6 1PX 1.09039 7 1PY 1.05870 8 1PZ 1.13048 9 3 C 1S 1.08589 10 1PX 0.92677 11 1PY 0.95272 12 1PZ 0.94930 13 4 C 1S 1.10897 14 1PX 0.97836 15 1PY 0.97741 16 1PZ 0.98106 17 5 C 1S 1.10024 18 1PX 0.81764 19 1PY 0.97516 20 1PZ 0.95051 21 6 C 1S 1.12905 22 1PX 1.03426 23 1PY 1.07423 24 1PZ 1.01294 25 7 H 1S 0.83919 26 8 H 1S 0.85036 27 9 H 1S 0.82106 28 10 C 1S 1.12049 29 1PX 1.10784 30 1PY 1.04005 31 1PZ 1.08958 32 11 C 1S 1.12109 33 1PX 1.03324 34 1PY 1.12315 35 1PZ 1.03549 36 12 H 1S 0.85104 37 13 H 1S 0.83579 38 14 H 1S 0.84309 39 15 O 1S 1.88315 40 1PX 1.73719 41 1PY 1.40789 42 1PZ 1.62461 43 16 O 1S 1.88041 44 1PX 1.42262 45 1PY 1.62654 46 1PZ 1.64287 47 17 S 1S 1.85390 48 1PX 1.02946 49 1PY 0.77188 50 1PZ 0.80366 51 1D 0 0.06432 52 1D+1 0.05042 53 1D-1 0.06980 54 1D+2 0.08182 55 1D-2 0.09763 56 18 H 1S 0.83925 57 19 H 1S 0.83733 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095521 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.413743 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.914682 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.045798 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843555 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250485 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839195 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850359 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821064 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.357960 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.312978 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851044 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835789 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843090 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652843 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572435 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822884 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839249 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.837329 Mulliken charges: 1 1 C -0.095521 2 C -0.413743 3 C 0.085318 4 C -0.045798 5 C 0.156445 6 C -0.250485 7 H 0.160805 8 H 0.149641 9 H 0.178936 10 C -0.357960 11 C -0.312978 12 H 0.148956 13 H 0.164211 14 H 0.156910 15 O -0.652843 16 O -0.572435 17 S 1.177116 18 H 0.160751 19 H 0.162671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.054121 2 C -0.234806 3 C 0.085318 4 C -0.045798 5 C 0.305401 6 C -0.086274 10 C -0.034484 11 C 0.004684 15 O -0.652843 16 O -0.572435 17 S 1.177116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7518 Y= -1.5061 Z= 3.4680 Tot= 3.8549 N-N= 3.528831768540D+02 E-N=-6.338411180105D+02 KE=-3.453726187439D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173096 -0.999081 2 O -1.112487 -0.981180 3 O -1.038665 -0.956227 4 O -1.011928 -1.000554 5 O -0.983649 -0.946542 6 O -0.902935 -0.878588 7 O -0.865635 -0.847375 8 O -0.798892 -0.727842 9 O -0.781765 -0.749967 10 O -0.711253 -0.715708 11 O -0.645824 -0.621757 12 O -0.637416 -0.551192 13 O -0.612840 -0.594915 14 O -0.597575 -0.545201 15 O -0.556855 -0.514595 16 O -0.547882 -0.456042 17 O -0.527906 -0.491687 18 O -0.518986 -0.510551 19 O -0.504747 -0.471607 20 O -0.494085 -0.420195 21 O -0.472677 -0.400297 22 O -0.466957 -0.399045 23 O -0.452832 -0.421823 24 O -0.433211 -0.421767 25 O -0.409315 -0.345896 26 O -0.397336 -0.289718 27 O -0.387827 -0.366194 28 O -0.359943 -0.363846 29 O -0.321812 -0.279242 30 V -0.009068 -0.213039 31 V -0.001552 -0.249597 32 V 0.017746 -0.190478 33 V 0.034633 -0.195780 34 V 0.041525 -0.142047 35 V 0.063436 -0.236777 36 V 0.113918 -0.216595 37 V 0.116396 -0.147270 38 V 0.127107 -0.230150 39 V 0.135547 -0.201911 40 V 0.136105 -0.215302 41 V 0.148376 -0.241370 42 V 0.183348 -0.238108 43 V 0.188897 -0.256780 44 V 0.201564 -0.211835 45 V 0.202719 -0.185709 46 V 0.203933 -0.171173 47 V 0.204267 -0.195813 48 V 0.206967 -0.170993 49 V 0.209756 -0.162867 50 V 0.211860 -0.216262 51 V 0.213563 -0.224535 52 V 0.221276 -0.246533 53 V 0.223958 -0.241737 54 V 0.228132 -0.129268 55 V 0.232127 -0.121853 56 V 0.235229 -0.247617 57 V 0.267518 -0.036190 Total kinetic energy from orbitals=-3.453726187439D+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 0.000049719 0.000065024 -0.000013463 2 6 -0.000000825 0.000052796 -0.000030985 3 6 0.000095615 0.000226860 0.000066560 4 6 0.000092104 0.000109103 -0.000090939 5 6 -0.000048923 0.000051047 -0.000033683 6 6 0.000051770 0.000073442 -0.000035231 7 1 0.000026007 -0.000043705 -0.000007743 8 1 0.000012141 0.000014229 -0.000013237 9 1 -0.000000406 0.000004526 -0.000004096 10 6 0.000102766 -0.000250435 0.000107983 11 6 -0.000050953 -0.000032995 0.000111639 12 1 -0.000010093 0.000010720 0.000000337 13 1 0.000006641 0.000018956 -0.000004838 14 1 -0.000001674 -0.000000263 0.000011192 15 8 -0.000088265 -0.000265644 -0.000146413 16 8 -0.000065790 -0.000058356 0.000045440 17 16 -0.000146183 0.000099422 0.000005605 18 1 -0.000023619 -0.000040503 0.000010406 19 1 -0.000000035 -0.000034223 0.000021466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265644 RMS 0.000080531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000339149 RMS 0.000100872 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00859 0.01180 0.01251 0.01289 0.01765 Eigenvalues --- 0.01911 0.02063 0.02942 0.02943 0.02970 Eigenvalues --- 0.02970 0.04927 0.05168 0.05389 0.06953 Eigenvalues --- 0.08018 0.08269 0.10585 0.11366 0.12622 Eigenvalues --- 0.14127 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.18132 0.20708 0.21643 Eigenvalues --- 0.24989 0.25000 0.28277 0.28594 0.29762 Eigenvalues --- 0.31002 0.31956 0.32769 0.33193 0.33870 Eigenvalues --- 0.35618 0.35744 0.35871 0.35907 0.35995 Eigenvalues --- 0.36057 0.37370 0.51696 0.58222 0.58707 Eigenvalues --- 0.93237 RFO step: Lambda=-1.69848911D-05 EMin= 8.59052058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00599829 RMS(Int)= 0.00001366 Iteration 2 RMS(Cart)= 0.00002273 RMS(Int)= 0.00000196 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000196 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82037 -0.00009 0.00000 -0.00024 -0.00024 2.82013 R2 2.53723 -0.00007 0.00000 0.00008 0.00008 2.53731 R3 2.04683 -0.00002 0.00000 -0.00006 -0.00006 2.04678 R4 2.85317 0.00005 0.00000 0.00012 0.00012 2.85329 R5 2.08715 0.00000 0.00000 0.00000 0.00000 2.08714 R6 3.55216 0.00027 0.00000 0.00135 0.00135 3.55350 R7 2.80492 -0.00003 0.00000 -0.00012 -0.00012 2.80481 R8 2.52376 -0.00021 0.00000 -0.00037 -0.00037 2.52339 R9 2.88488 0.00004 0.00000 0.00014 0.00015 2.88503 R10 2.51978 -0.00015 0.00000 -0.00025 -0.00025 2.51953 R11 2.86166 -0.00012 0.00000 -0.00012 -0.00012 2.86155 R12 2.09458 -0.00001 0.00000 -0.00003 -0.00003 2.09455 R13 2.72940 0.00002 0.00000 -0.00012 -0.00012 2.72927 R14 2.03992 -0.00002 0.00000 -0.00005 -0.00005 2.03988 R15 2.04089 -0.00004 0.00000 -0.00011 -0.00011 2.04078 R16 2.04228 -0.00002 0.00000 -0.00007 -0.00007 2.04221 R17 2.04284 -0.00001 0.00000 -0.00002 -0.00002 2.04281 R18 2.04484 -0.00004 0.00000 -0.00012 -0.00012 2.04471 R19 2.75176 -0.00019 0.00000 -0.00020 -0.00020 2.75156 R20 3.21629 0.00000 0.00000 -0.00034 -0.00034 3.21596 A1 2.02689 0.00003 0.00000 -0.00016 -0.00017 2.02673 A2 2.07110 -0.00002 0.00000 0.00005 0.00005 2.07115 A3 2.18518 -0.00001 0.00000 0.00011 0.00011 2.18529 A4 1.92820 -0.00017 0.00000 -0.00226 -0.00226 1.92594 A5 1.98885 0.00003 0.00000 -0.00025 -0.00025 1.98859 A6 1.83006 -0.00013 0.00000 -0.00087 -0.00087 1.82920 A7 1.97250 -0.00003 0.00000 -0.00005 -0.00005 1.97245 A8 1.80784 0.00030 0.00000 0.00346 0.00346 1.81130 A9 1.92214 0.00001 0.00000 0.00031 0.00031 1.92245 A10 1.96167 -0.00001 0.00000 -0.00007 -0.00007 1.96159 A11 2.13935 0.00004 0.00000 0.00025 0.00024 2.13958 A12 2.18192 -0.00003 0.00000 -0.00002 -0.00003 2.18189 A13 1.96050 0.00001 0.00000 0.00008 0.00008 1.96057 A14 2.19221 -0.00002 0.00000 -0.00009 -0.00010 2.19211 A15 2.13047 0.00001 0.00000 0.00004 0.00003 2.13050 A16 1.89753 -0.00014 0.00000 -0.00076 -0.00076 1.89677 A17 1.99576 0.00000 0.00000 -0.00008 -0.00008 1.99568 A18 1.89059 0.00027 0.00000 0.00154 0.00154 1.89213 A19 2.00229 0.00003 0.00000 -0.00001 -0.00001 2.00228 A20 1.86499 -0.00012 0.00000 -0.00037 -0.00037 1.86462 A21 1.80308 -0.00003 0.00000 -0.00017 -0.00017 1.80291 A22 2.00652 0.00002 0.00000 0.00011 0.00011 2.00663 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07754 -0.00002 0.00000 -0.00011 -0.00011 2.07743 A25 2.15742 -0.00001 0.00000 -0.00005 -0.00005 2.15737 A26 2.15407 -0.00001 0.00000 -0.00004 -0.00004 2.15403 A27 1.97155 0.00002 0.00000 0.00012 0.00012 1.97167 A28 2.15654 0.00001 0.00000 0.00003 0.00003 2.15657 A29 2.15362 -0.00002 0.00000 -0.00010 -0.00010 2.15353 A30 1.97296 0.00001 0.00000 0.00007 0.00007 1.97303 A31 2.03541 0.00006 0.00000 -0.00008 -0.00008 2.03533 A32 1.86502 0.00034 0.00000 0.00239 0.00240 1.86742 A33 1.69112 -0.00008 0.00000 -0.00002 -0.00003 1.69110 A34 1.94585 -0.00015 0.00000 -0.00082 -0.00082 1.94503 D1 -0.88120 -0.00012 0.00000 -0.00148 -0.00147 -0.88267 D2 -3.12404 0.00003 0.00000 0.00076 0.00076 -3.12328 D3 1.05614 0.00008 0.00000 0.00110 0.00110 1.05724 D4 2.25577 -0.00013 0.00000 -0.00242 -0.00242 2.25335 D5 0.01293 0.00003 0.00000 -0.00018 -0.00018 0.01275 D6 -2.09008 0.00008 0.00000 0.00016 0.00016 -2.08992 D7 -0.03337 -0.00002 0.00000 -0.00135 -0.00135 -0.03472 D8 3.13466 -0.00001 0.00000 -0.00075 -0.00075 3.13390 D9 3.11319 -0.00001 0.00000 -0.00034 -0.00034 3.11286 D10 -0.00197 0.00000 0.00000 0.00026 0.00026 -0.00171 D11 0.85615 0.00014 0.00000 0.00527 0.00527 0.86141 D12 -2.30818 0.00017 0.00000 0.01260 0.01260 -2.29558 D13 3.10783 0.00002 0.00000 0.00296 0.00296 3.11079 D14 -0.05650 0.00006 0.00000 0.01029 0.01029 -0.04621 D15 -1.09555 0.00021 0.00000 0.00546 0.00546 -1.09009 D16 2.02331 0.00024 0.00000 0.01279 0.01279 2.03610 D17 -2.94641 0.00007 0.00000 0.00003 0.00003 -2.94637 D18 -0.93974 -0.00003 0.00000 -0.00020 -0.00020 -0.93994 D19 -0.92398 -0.00005 0.00000 -0.00139 -0.00139 -0.92538 D20 1.08268 -0.00014 0.00000 -0.00163 -0.00163 1.08105 D21 1.19011 0.00010 0.00000 0.00069 0.00069 1.19080 D22 -3.08641 0.00000 0.00000 0.00046 0.00046 -3.08595 D23 0.02179 -0.00007 0.00000 -0.00545 -0.00545 0.01634 D24 -3.12456 -0.00003 0.00000 0.00060 0.00060 -3.12396 D25 -3.09641 -0.00011 0.00000 -0.01299 -0.01299 -3.10941 D26 0.04043 -0.00007 0.00000 -0.00695 -0.00694 0.03348 D27 0.00995 0.00000 0.00000 -0.00330 -0.00330 0.00665 D28 -3.11207 -0.00005 0.00000 -0.00499 -0.00499 -3.11706 D29 3.12588 0.00005 0.00000 0.00498 0.00498 3.13085 D30 0.00385 0.00000 0.00000 0.00328 0.00328 0.00714 D31 -0.89166 -0.00004 0.00000 0.00261 0.00261 -0.88905 D32 3.12875 0.00004 0.00000 0.00335 0.00335 3.13210 D33 1.12888 -0.00011 0.00000 0.00260 0.00260 1.13148 D34 2.25449 -0.00009 0.00000 -0.00319 -0.00319 2.25130 D35 -0.00828 0.00000 0.00000 -0.00245 -0.00245 -0.01073 D36 -2.00815 -0.00015 0.00000 -0.00320 -0.00320 -2.01135 D37 -3.12858 -0.00003 0.00000 -0.00349 -0.00349 -3.13207 D38 0.00041 -0.00001 0.00000 -0.00293 -0.00293 -0.00251 D39 0.00783 0.00002 0.00000 0.00311 0.00311 0.01094 D40 3.13682 0.00004 0.00000 0.00368 0.00368 3.14049 D41 0.92730 0.00011 0.00000 0.00135 0.00135 0.92865 D42 -2.23875 0.00010 0.00000 0.00080 0.00080 -2.23795 D43 -3.09672 0.00001 0.00000 0.00057 0.00057 -3.09615 D44 0.02041 0.00000 0.00000 0.00002 0.00002 0.02043 D45 -1.10970 -0.00008 0.00000 0.00012 0.00012 -1.10958 D46 2.00743 -0.00009 0.00000 -0.00043 -0.00043 2.00700 D47 -1.00253 0.00014 0.00000 0.00099 0.00099 -1.00154 D48 1.03907 0.00006 0.00000 0.00069 0.00069 1.03976 D49 -3.12560 0.00002 0.00000 0.00042 0.00042 -3.12518 D50 -0.05817 -0.00001 0.00000 -0.00056 -0.00056 -0.05873 D51 1.88254 0.00029 0.00000 0.00186 0.00186 1.88440 Item Value Threshold Converged? Maximum Force 0.000339 0.000450 YES RMS Force 0.000101 0.000300 YES Maximum Displacement 0.018221 0.001800 NO RMS Displacement 0.005998 0.001200 NO Predicted change in Energy=-8.502216D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.120064 -1.253454 1.565716 2 6 0 -0.422151 0.169496 1.232451 3 6 0 0.801217 0.846305 0.662287 4 6 0 1.432198 0.053451 -0.422247 5 6 0 0.675584 -1.240946 -0.710088 6 6 0 0.460514 -1.977472 0.595390 7 1 0 0.749421 2.596697 1.878496 8 1 0 -0.373445 -1.621079 2.552516 9 1 0 -0.882078 0.736023 2.061527 10 6 0 1.232310 2.034457 1.093027 11 6 0 2.533090 0.393994 -1.092841 12 1 0 1.113450 -1.855192 -1.522185 13 1 0 0.752519 -3.014274 0.666118 14 1 0 2.960246 -0.205702 -1.884350 15 8 0 -1.722626 1.429368 -0.762102 16 8 0 -0.632613 -0.901094 -1.219043 17 16 0 -1.605588 0.080588 -0.226177 18 1 0 3.085167 1.305884 -0.907296 19 1 0 2.092903 2.540911 0.679773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492350 0.000000 3 C 2.464534 1.509896 0.000000 4 C 2.840689 2.487991 1.484240 0.000000 5 C 2.410912 2.639664 2.501163 1.526690 0.000000 6 C 1.342686 2.407160 2.845043 2.470709 1.514265 7 H 3.959482 2.771508 2.132069 3.496813 4.629657 8 H 1.083109 2.225107 3.322766 3.861814 3.448122 9 H 2.187353 1.104469 2.191692 3.462789 3.743871 10 C 3.586462 2.496950 1.335322 2.502078 3.780137 11 C 4.101370 3.767072 2.506879 1.333278 2.503968 12 H 3.379168 3.747727 3.488194 2.225845 1.108389 13 H 2.161288 3.440490 3.860888 3.325273 2.246008 14 H 4.742262 4.614741 3.500498 2.130690 2.769531 15 O 3.896726 2.693837 2.956118 3.458549 3.589526 16 O 2.853375 2.683335 2.940863 2.410287 1.444269 17 S 2.682784 1.880432 2.677387 3.044227 2.680367 18 H 4.789520 4.262766 2.809134 2.129828 3.511599 19 H 4.480995 3.500651 2.130833 2.799720 4.271177 6 7 8 9 10 6 C 0.000000 7 H 4.759502 0.000000 8 H 2.157046 4.416420 0.000000 9 H 3.363803 2.481411 2.460834 0.000000 10 C 4.115688 1.079934 4.251058 2.663562 0.000000 11 C 3.573451 4.106363 5.079084 4.661587 3.026742 12 H 2.219324 5.613953 4.343830 4.851754 4.688586 13 H 1.079457 5.740459 2.601400 4.322476 5.089414 14 H 3.941693 5.186539 5.727353 5.587508 4.107170 15 O 4.267956 3.800846 4.702362 3.026571 3.541085 16 O 2.376065 4.872300 3.848403 3.674851 4.176250 17 S 3.029746 4.038133 3.483530 2.487298 3.689386 18 H 4.464000 3.857790 5.700825 4.987754 2.822267 19 H 4.804956 1.801386 5.187696 3.743979 1.080692 11 12 13 14 15 11 C 0.000000 12 H 2.694171 0.000000 13 H 4.228553 2.502481 0.000000 14 H 1.081010 2.502527 4.389422 0.000000 15 O 4.392324 4.405609 5.283192 5.085488 0.000000 16 O 3.422696 2.012693 3.152452 3.719521 2.613040 17 S 4.240045 3.580509 3.991871 4.866039 1.456064 18 H 1.082016 3.775998 5.155642 1.804198 4.811570 19 H 2.818719 5.013350 5.714621 3.856279 4.227623 16 17 18 19 16 O 0.000000 17 S 1.701812 0.000000 18 H 4.334723 4.895759 0.000000 19 H 4.783444 4.533516 2.242469 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 -0.339952 -0.998403 1.699253 2 6 0 -0.463810 0.389933 1.166064 3 6 0 0.838965 0.831393 0.543430 4 6 0 1.381921 -0.173680 -0.404196 5 6 0 0.477669 -1.396951 -0.533492 6 6 0 0.159978 -1.913943 0.853876 7 1 0 0.985208 2.727775 1.506791 8 1 0 -0.647354 -1.192530 2.719519 9 1 0 -0.861400 1.116706 1.896526 10 6 0 1.405603 2.008573 0.819570 11 6 0 2.523615 -0.062335 -1.083731 12 1 0 0.847391 -2.165671 -1.241237 13 1 0 0.323582 -2.957979 1.073992 14 1 0 2.884229 -0.812617 -1.773381 15 8 0 -1.579146 1.504680 -1.017997 16 8 0 -0.773828 -0.979038 -1.120876 17 16 0 -1.632339 0.239350 -0.299504 18 1 0 3.179761 0.794795 -1.009172 19 1 0 2.325868 2.347264 0.365374 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589846 1.1216373 0.9667542 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 352.8245484077 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.002506 -0.002421 0.001580 Ang= 0.44 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) = -0.323537410846E-01 A.U. after 12 cycles NFock= 11 Conv=0.84D-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 0.000093523 -0.000114362 -0.000000220 2 6 -0.000140456 0.000210528 -0.000240584 3 6 -0.000048210 0.000001562 0.000073959 4 6 0.000009011 -0.000114731 0.000072490 5 6 -0.000062467 0.000082981 -0.000118969 6 6 -0.000031345 -0.000036284 0.000048182 7 1 -0.000014464 0.000013754 -0.000029336 8 1 0.000001099 -0.000010276 -0.000007905 9 1 -0.000053262 0.000039619 -0.000082771 10 6 0.000117849 -0.000050009 0.000149666 11 6 0.000036354 0.000002224 -0.000017275 12 1 0.000004234 0.000010546 -0.000020190 13 1 0.000008704 0.000000334 0.000005841 14 1 -0.000010780 0.000010874 -0.000026200 15 8 0.000045203 -0.000237436 -0.000011135 16 8 0.000072909 -0.000002756 0.000019907 17 16 0.000008022 0.000154609 0.000230502 18 1 -0.000018405 0.000020699 -0.000028511 19 1 -0.000017518 0.000018125 -0.000017452 ------------------------------------------------------------------- Cartesian Forces: Max 0.000240584 RMS 0.000083578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219477 RMS 0.000049615 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.05D-05 DEPred=-8.50D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-02 DXNew= 5.0454D-01 9.3172D-02 Trust test= 1.24D+00 RLast= 3.11D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00635 0.01204 0.01257 0.01297 0.01767 Eigenvalues --- 0.01906 0.02068 0.02942 0.02956 0.02970 Eigenvalues --- 0.03059 0.04955 0.05273 0.05362 0.07036 Eigenvalues --- 0.07706 0.08235 0.10415 0.11293 0.12081 Eigenvalues --- 0.13431 0.15991 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.18317 0.20707 0.22688 Eigenvalues --- 0.24997 0.25029 0.28306 0.28586 0.29781 Eigenvalues --- 0.31331 0.32102 0.32773 0.33196 0.34131 Eigenvalues --- 0.35618 0.35752 0.35874 0.35909 0.35995 Eigenvalues --- 0.36059 0.37471 0.51661 0.58388 0.59002 Eigenvalues --- 0.93065 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-8.59831277D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31379 -0.31379 Iteration 1 RMS(Cart)= 0.00479899 RMS(Int)= 0.00000600 Iteration 2 RMS(Cart)= 0.00000999 RMS(Int)= 0.00000142 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000142 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82013 0.00015 -0.00008 0.00062 0.00054 2.82067 R2 2.53731 -0.00003 0.00003 0.00004 0.00006 2.53737 R3 2.04678 0.00000 -0.00002 -0.00001 -0.00003 2.04675 R4 2.85329 -0.00004 0.00004 -0.00022 -0.00019 2.85310 R5 2.08714 -0.00002 0.00000 -0.00008 -0.00008 2.08707 R6 3.55350 -0.00018 0.00042 -0.00114 -0.00072 3.55278 R7 2.80481 0.00006 -0.00004 0.00027 0.00023 2.80504 R8 2.52339 0.00004 -0.00012 0.00013 0.00002 2.52341 R9 2.88503 -0.00002 0.00005 -0.00002 0.00002 2.88505 R10 2.51953 0.00005 -0.00008 0.00013 0.00005 2.51958 R11 2.86155 0.00003 -0.00004 0.00030 0.00026 2.86181 R12 2.09455 0.00001 -0.00001 0.00005 0.00004 2.09459 R13 2.72927 -0.00008 -0.00004 -0.00040 -0.00044 2.72884 R14 2.03988 0.00000 -0.00001 0.00001 0.00000 2.03988 R15 2.04078 -0.00001 -0.00004 -0.00002 -0.00005 2.04072 R16 2.04221 0.00000 -0.00002 0.00001 -0.00001 2.04220 R17 2.04281 0.00001 -0.00001 0.00003 0.00003 2.04284 R18 2.04471 0.00000 -0.00004 0.00002 -0.00002 2.04470 R19 2.75156 -0.00022 -0.00006 -0.00029 -0.00036 2.75121 R20 3.21596 0.00003 -0.00011 -0.00009 -0.00019 3.21577 A1 2.02673 0.00002 -0.00005 -0.00002 -0.00008 2.02665 A2 2.07115 0.00000 0.00001 0.00011 0.00013 2.07128 A3 2.18529 -0.00002 0.00004 -0.00009 -0.00005 2.18524 A4 1.92594 -0.00007 -0.00071 -0.00110 -0.00182 1.92412 A5 1.98859 0.00006 -0.00008 0.00073 0.00065 1.98925 A6 1.82920 -0.00006 -0.00027 -0.00017 -0.00044 1.82876 A7 1.97245 -0.00002 -0.00002 0.00000 -0.00002 1.97243 A8 1.81130 0.00013 0.00109 0.00154 0.00263 1.81393 A9 1.92245 -0.00004 0.00010 -0.00095 -0.00085 1.92160 A10 1.96159 -0.00002 -0.00002 -0.00016 -0.00020 1.96140 A11 2.13958 0.00000 0.00007 0.00004 0.00012 2.13970 A12 2.18189 0.00002 -0.00001 0.00013 0.00012 2.18202 A13 1.96057 0.00002 0.00002 0.00020 0.00022 1.96079 A14 2.19211 0.00000 -0.00003 -0.00002 -0.00005 2.19205 A15 2.13050 -0.00002 0.00001 -0.00017 -0.00016 2.13034 A16 1.89677 -0.00003 -0.00024 0.00005 -0.00019 1.89658 A17 1.99568 -0.00001 -0.00002 -0.00004 -0.00007 1.99561 A18 1.89213 0.00006 0.00048 0.00009 0.00057 1.89270 A19 2.00228 0.00002 0.00000 0.00033 0.00032 2.00261 A20 1.86462 -0.00005 -0.00012 -0.00034 -0.00046 1.86416 A21 1.80291 0.00001 -0.00005 -0.00013 -0.00018 1.80273 A22 2.00663 -0.00002 0.00003 -0.00009 -0.00005 2.00658 A23 2.19881 0.00001 0.00000 0.00002 0.00001 2.19882 A24 2.07743 0.00001 -0.00003 0.00007 0.00003 2.07747 A25 2.15737 0.00000 -0.00002 0.00000 -0.00002 2.15735 A26 2.15403 0.00000 -0.00001 0.00003 0.00002 2.15405 A27 1.97167 -0.00001 0.00004 -0.00006 -0.00003 1.97164 A28 2.15657 0.00000 0.00001 0.00000 0.00001 2.15658 A29 2.15353 0.00000 -0.00003 0.00002 -0.00001 2.15352 A30 1.97303 0.00000 0.00002 -0.00005 -0.00003 1.97300 A31 2.03533 0.00002 -0.00003 -0.00004 -0.00006 2.03527 A32 1.86742 0.00006 0.00075 0.00037 0.00112 1.86854 A33 1.69110 0.00002 -0.00001 0.00023 0.00022 1.69131 A34 1.94503 -0.00010 -0.00026 -0.00114 -0.00140 1.94363 D1 -0.88267 -0.00005 -0.00046 -0.00078 -0.00125 -0.88392 D2 -3.12328 -0.00002 0.00024 -0.00044 -0.00020 -3.12348 D3 1.05724 0.00003 0.00035 0.00043 0.00078 1.05802 D4 2.25335 -0.00004 -0.00076 -0.00094 -0.00169 2.25165 D5 0.01275 -0.00001 -0.00006 -0.00059 -0.00065 0.01210 D6 -2.08992 0.00004 0.00005 0.00028 0.00033 -2.08959 D7 -0.03472 0.00000 -0.00042 -0.00067 -0.00109 -0.03581 D8 3.13390 0.00001 -0.00024 -0.00040 -0.00064 3.13327 D9 3.11286 -0.00001 -0.00011 -0.00051 -0.00061 3.11224 D10 -0.00171 -0.00001 0.00008 -0.00024 -0.00016 -0.00186 D11 0.86141 0.00005 0.00165 0.00316 0.00482 0.86623 D12 -2.29558 0.00003 0.00395 0.00394 0.00789 -2.28769 D13 3.11079 0.00007 0.00093 0.00323 0.00416 3.11495 D14 -0.04621 0.00005 0.00323 0.00401 0.00724 -0.03897 D15 -1.09009 0.00009 0.00171 0.00305 0.00476 -1.08532 D16 2.03610 0.00007 0.00401 0.00383 0.00784 2.04394 D17 -2.94637 0.00007 0.00001 0.00145 0.00146 -2.94492 D18 -0.93994 -0.00002 -0.00006 0.00040 0.00033 -0.93961 D19 -0.92538 0.00002 -0.00044 0.00079 0.00035 -0.92503 D20 1.08105 -0.00006 -0.00051 -0.00026 -0.00077 1.08028 D21 1.19080 0.00005 0.00022 0.00120 0.00142 1.19222 D22 -3.08595 -0.00003 0.00014 0.00015 0.00029 -3.08566 D23 0.01634 -0.00005 -0.00171 -0.00372 -0.00543 0.01091 D24 -3.12396 -0.00008 0.00019 -0.00613 -0.00594 -3.12990 D25 -3.10941 -0.00003 -0.00408 -0.00452 -0.00860 -3.11800 D26 0.03348 -0.00006 -0.00218 -0.00693 -0.00911 0.02437 D27 0.00665 -0.00002 -0.00103 -0.00181 -0.00285 0.00381 D28 -3.11706 0.00004 -0.00157 0.00078 -0.00079 -3.11785 D29 3.13085 -0.00004 0.00156 -0.00094 0.00062 3.13148 D30 0.00714 0.00001 0.00103 0.00166 0.00269 0.00982 D31 -0.88905 -0.00003 0.00082 0.00212 0.00294 -0.88611 D32 3.13210 -0.00002 0.00105 0.00166 0.00271 3.13481 D33 1.13148 -0.00006 0.00082 0.00178 0.00260 1.13408 D34 2.25130 0.00001 -0.00100 0.00443 0.00343 2.25473 D35 -0.01073 0.00001 -0.00077 0.00397 0.00320 -0.00753 D36 -2.01135 -0.00003 -0.00100 0.00410 0.00309 -2.00826 D37 -3.13207 0.00004 -0.00110 0.00242 0.00132 -3.13074 D38 -0.00251 -0.00001 -0.00092 -0.00021 -0.00112 -0.00364 D39 0.01094 0.00000 0.00098 -0.00021 0.00076 0.01170 D40 3.14049 -0.00005 0.00115 -0.00284 -0.00168 3.13881 D41 0.92865 0.00003 0.00042 0.00025 0.00068 0.92933 D42 -2.23795 0.00002 0.00025 0.00000 0.00025 -2.23770 D43 -3.09615 0.00001 0.00018 0.00051 0.00069 -3.09547 D44 0.02043 0.00000 0.00001 0.00026 0.00026 0.02069 D45 -1.10958 -0.00001 0.00004 0.00031 0.00035 -1.10923 D46 2.00700 -0.00001 -0.00013 0.00006 -0.00008 2.00692 D47 -1.00154 0.00005 0.00031 0.00090 0.00122 -1.00032 D48 1.03976 0.00002 0.00022 0.00083 0.00105 1.04081 D49 -3.12518 0.00002 0.00013 0.00098 0.00111 -3.12406 D50 -0.05873 0.00002 -0.00018 -0.00086 -0.00104 -0.05977 D51 1.88440 0.00007 0.00058 -0.00067 -0.00009 1.88431 Item Value Threshold Converged? Maximum Force 0.000219 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.015526 0.001800 NO RMS Displacement 0.004799 0.001200 NO Predicted change in Energy=-2.615940D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.121247 -1.251205 1.566046 2 6 0 -0.424096 0.171273 1.230185 3 6 0 0.801359 0.846382 0.662759 4 6 0 1.431394 0.054141 -0.422937 5 6 0 0.676328 -1.241522 -0.709208 6 6 0 0.461374 -1.976094 0.597551 7 1 0 0.754925 2.592470 1.885305 8 1 0 -0.375329 -1.617596 2.553109 9 1 0 -0.885908 0.739140 2.057238 10 6 0 1.236920 2.030978 1.098792 11 6 0 2.530160 0.396481 -1.096155 12 1 0 1.115267 -1.856421 -1.520256 13 1 0 0.754679 -3.012385 0.670327 14 1 0 2.956015 -0.202164 -1.889178 15 8 0 -1.723507 1.424925 -0.769813 16 8 0 -0.632063 -0.904715 -1.219034 17 16 0 -1.606137 0.078395 -0.228837 18 1 0 3.080351 1.309964 -0.912910 19 1 0 2.099567 2.535915 0.687989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492636 0.000000 3 C 2.463128 1.509796 0.000000 4 C 2.840894 2.487845 1.484361 0.000000 5 C 2.411017 2.639728 2.501454 1.526702 0.000000 6 C 1.342719 2.407377 2.843626 2.470665 1.514404 7 H 3.955179 2.771547 2.132041 3.496957 4.630030 8 H 1.083094 2.225435 3.321025 3.862099 3.448207 9 H 2.188023 1.104428 2.191561 3.462713 3.743905 10 C 3.582690 2.496946 1.335330 2.502272 3.780527 11 C 4.102700 3.766989 2.506979 1.333307 2.503893 12 H 3.379426 3.747814 3.488444 2.225824 1.108408 13 H 2.161323 3.440731 3.859057 3.325169 2.246155 14 H 4.744324 4.614654 3.500626 2.130733 2.769399 15 O 3.896812 2.694458 2.960054 3.457278 3.587871 16 O 2.852658 2.683220 2.943159 2.410607 1.444039 17 S 2.682227 1.880051 2.679698 3.043823 2.680035 18 H 4.791142 4.262701 2.809172 2.129841 3.511539 19 H 4.477195 3.500626 2.130846 2.799967 4.271628 6 7 8 9 10 6 C 0.000000 7 H 4.755656 0.000000 8 H 2.157035 4.410000 0.000000 9 H 3.364275 2.481275 2.461866 0.000000 10 C 4.112096 1.079905 4.245760 2.663430 0.000000 11 C 3.574581 4.106450 5.080896 4.661633 3.026854 12 H 2.219686 5.614297 4.344102 4.851815 4.688932 13 H 1.079456 5.735031 2.601389 4.323076 5.084452 14 H 3.943841 5.186666 5.730203 5.587542 4.107333 15 O 4.267355 3.815159 4.702800 3.027225 3.552902 16 O 2.375592 4.877598 3.847489 3.674323 4.181352 17 S 3.029595 4.045341 3.482887 2.486253 3.695694 18 H 4.465278 3.857776 5.703124 4.987868 2.822241 19 H 4.801050 1.801340 5.182224 3.743835 1.080686 11 12 13 14 15 11 C 0.000000 12 H 2.693948 0.000000 13 H 4.230031 2.502984 0.000000 14 H 1.081025 2.502204 4.392526 0.000000 15 O 4.388381 4.403299 5.282531 5.079205 0.000000 16 O 3.421676 2.012373 3.151985 3.717119 2.611565 17 S 4.238205 3.580129 3.991851 4.862991 1.455875 18 H 1.082007 3.775767 5.157333 1.804187 4.807364 19 H 2.818822 5.013762 5.708999 3.856472 4.239738 16 17 18 19 16 O 0.000000 17 S 1.701710 0.000000 18 H 4.333651 4.893658 0.000000 19 H 4.789204 4.540068 2.242269 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 -0.341398 -0.990528 1.702558 2 6 0 -0.460296 0.396785 1.164795 3 6 0 0.844970 0.828972 0.541113 4 6 0 1.379512 -0.179916 -0.407432 5 6 0 0.470047 -1.399968 -0.530583 6 6 0 0.153592 -1.910893 0.859464 7 1 0 1.008092 2.722210 1.507880 8 1 0 -0.647738 -1.180018 2.723999 9 1 0 -0.853986 1.128083 1.892786 10 6 0 1.422267 2.000400 0.819662 11 6 0 2.518170 -0.073913 -1.092946 12 1 0 0.835004 -2.172392 -1.236795 13 1 0 0.313744 -2.954750 1.082932 14 1 0 2.872038 -0.826218 -1.783908 15 8 0 -1.575138 1.506531 -1.022829 16 8 0 -0.781350 -0.979732 -1.115950 17 16 0 -1.632412 0.245588 -0.297353 18 1 0 3.177230 0.781443 -1.024056 19 1 0 2.344924 2.332206 0.365250 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3589653 1.1201764 0.9673071 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 352.8110627208 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.001176 -0.001055 0.002335 Ang= 0.32 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) = -0.323570923890E-01 A.U. after 12 cycles NFock= 11 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 0.000075511 -0.000089658 0.000001752 2 6 -0.000129189 0.000044689 -0.000184005 3 6 0.000043674 -0.000009710 0.000023661 4 6 -0.000005917 -0.000047003 0.000050338 5 6 0.000016479 0.000009703 -0.000002682 6 6 -0.000071236 -0.000021385 0.000041344 7 1 0.000007416 -0.000001672 0.000005826 8 1 0.000001444 0.000007869 -0.000007327 9 1 -0.000034838 0.000012678 -0.000020460 10 6 -0.000015346 0.000014607 -0.000022931 11 6 -0.000089386 0.000075803 -0.000103532 12 1 0.000025264 -0.000007606 0.000011993 13 1 0.000006078 0.000005796 0.000004548 14 1 0.000019589 -0.000019950 0.000018343 15 8 0.000044166 -0.000042059 -0.000004296 16 8 0.000062926 0.000000971 -0.000073671 17 16 0.000008762 0.000078096 0.000225639 18 1 0.000019054 -0.000001108 0.000015070 19 1 0.000015550 -0.000010060 0.000020389 ------------------------------------------------------------------- Cartesian Forces: Max 0.000225639 RMS 0.000056551 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184054 RMS 0.000026900 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -3.35D-06 DEPred=-2.62D-06 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 5.0454D-01 7.1875D-02 Trust test= 1.28D+00 RLast= 2.40D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00383 0.01210 0.01284 0.01397 0.01768 Eigenvalues --- 0.01906 0.02078 0.02942 0.02958 0.02971 Eigenvalues --- 0.03284 0.04952 0.05275 0.05325 0.06996 Eigenvalues --- 0.07796 0.08418 0.10458 0.11241 0.12610 Eigenvalues --- 0.13492 0.15991 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16012 0.18466 0.20727 0.23237 Eigenvalues --- 0.24998 0.25030 0.28356 0.28666 0.29798 Eigenvalues --- 0.31378 0.32232 0.32773 0.33206 0.34088 Eigenvalues --- 0.35618 0.35763 0.35873 0.35910 0.35998 Eigenvalues --- 0.36059 0.37426 0.51626 0.58391 0.59001 Eigenvalues --- 0.92962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.56477161D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38873 -0.38621 -0.00252 Iteration 1 RMS(Cart)= 0.00389595 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82067 0.00008 0.00021 0.00012 0.00033 2.82101 R2 2.53737 -0.00003 0.00002 -0.00012 -0.00010 2.53727 R3 2.04675 -0.00001 -0.00001 -0.00004 -0.00005 2.04670 R4 2.85310 0.00001 -0.00007 0.00005 -0.00003 2.85307 R5 2.08707 0.00001 -0.00003 0.00003 0.00000 2.08707 R6 3.55278 -0.00018 -0.00028 -0.00072 -0.00100 3.55178 R7 2.80504 -0.00002 0.00009 -0.00010 -0.00001 2.80502 R8 2.52341 0.00001 0.00001 -0.00005 -0.00004 2.52337 R9 2.88505 -0.00002 0.00001 -0.00001 0.00000 2.88505 R10 2.51958 0.00001 0.00002 -0.00003 -0.00001 2.51958 R11 2.86181 0.00003 0.00010 0.00013 0.00023 2.86204 R12 2.09459 0.00001 0.00001 0.00001 0.00003 2.09461 R13 2.72884 -0.00001 -0.00017 -0.00004 -0.00021 2.72863 R14 2.03988 0.00000 0.00000 -0.00002 -0.00002 2.03985 R15 2.04072 0.00000 -0.00002 -0.00001 -0.00003 2.04069 R16 2.04220 0.00000 0.00000 -0.00001 -0.00001 2.04219 R17 2.04284 0.00001 0.00001 0.00001 0.00002 2.04286 R18 2.04470 0.00001 -0.00001 0.00003 0.00002 2.04472 R19 2.75121 -0.00004 -0.00014 -0.00004 -0.00018 2.75103 R20 3.21577 0.00007 -0.00008 0.00029 0.00021 3.21598 A1 2.02665 0.00001 -0.00003 -0.00008 -0.00012 2.02654 A2 2.07128 -0.00001 0.00005 -0.00002 0.00003 2.07131 A3 2.18524 0.00000 -0.00002 0.00010 0.00008 2.18532 A4 1.92412 -0.00001 -0.00071 -0.00044 -0.00115 1.92297 A5 1.98925 0.00001 0.00025 0.00001 0.00026 1.98951 A6 1.82876 0.00002 -0.00017 0.00028 0.00011 1.82886 A7 1.97243 0.00000 -0.00001 0.00006 0.00006 1.97249 A8 1.81393 0.00001 0.00103 0.00043 0.00146 1.81539 A9 1.92160 -0.00003 -0.00033 -0.00029 -0.00063 1.92097 A10 1.96140 -0.00001 -0.00008 -0.00012 -0.00020 1.96120 A11 2.13970 0.00001 0.00005 0.00010 0.00015 2.13985 A12 2.18202 0.00000 0.00005 0.00001 0.00006 2.18208 A13 1.96079 0.00001 0.00008 0.00011 0.00019 1.96098 A14 2.19205 -0.00001 -0.00002 -0.00008 -0.00010 2.19195 A15 2.13034 0.00000 -0.00006 -0.00002 -0.00008 2.13026 A16 1.89658 0.00002 -0.00008 0.00051 0.00043 1.89701 A17 1.99561 -0.00001 -0.00003 -0.00009 -0.00012 1.99550 A18 1.89270 -0.00004 0.00023 -0.00054 -0.00031 1.89239 A19 2.00261 0.00000 0.00013 -0.00014 -0.00001 2.00259 A20 1.86416 0.00000 -0.00018 -0.00007 -0.00025 1.86391 A21 1.80273 0.00002 -0.00007 0.00027 0.00020 1.80293 A22 2.00658 -0.00001 -0.00002 0.00003 0.00000 2.00658 A23 2.19882 0.00000 0.00000 -0.00002 -0.00001 2.19881 A24 2.07747 0.00001 0.00001 0.00000 0.00001 2.07748 A25 2.15735 0.00000 -0.00001 0.00002 0.00001 2.15736 A26 2.15405 0.00000 0.00001 0.00002 0.00002 2.15407 A27 1.97164 0.00000 -0.00001 -0.00001 -0.00002 1.97162 A28 2.15658 0.00000 0.00000 -0.00002 -0.00001 2.15657 A29 2.15352 0.00000 0.00000 0.00002 0.00002 2.15354 A30 1.97300 0.00000 -0.00001 0.00002 0.00001 1.97301 A31 2.03527 -0.00002 -0.00003 -0.00025 -0.00028 2.03499 A32 1.86854 -0.00002 0.00044 -0.00004 0.00040 1.86894 A33 1.69131 0.00001 0.00008 0.00012 0.00021 1.69152 A34 1.94363 -0.00003 -0.00055 -0.00054 -0.00109 1.94254 D1 -0.88392 -0.00001 -0.00049 -0.00046 -0.00095 -0.88487 D2 -3.12348 -0.00001 -0.00008 -0.00018 -0.00026 -3.12374 D3 1.05802 0.00001 0.00030 -0.00001 0.00029 1.05831 D4 2.25165 0.00000 -0.00066 -0.00064 -0.00131 2.25035 D5 0.01210 0.00000 -0.00025 -0.00036 -0.00061 0.01148 D6 -2.08959 0.00001 0.00013 -0.00019 -0.00006 -2.08966 D7 -0.03581 0.00002 -0.00043 -0.00012 -0.00055 -0.03636 D8 3.13327 0.00000 -0.00025 -0.00040 -0.00065 3.13262 D9 3.11224 0.00001 -0.00024 0.00007 -0.00017 3.11207 D10 -0.00186 0.00000 -0.00006 -0.00020 -0.00026 -0.00213 D11 0.86623 0.00001 0.00189 0.00208 0.00396 0.87019 D12 -2.28769 0.00000 0.00310 0.00216 0.00525 -2.28244 D13 3.11495 0.00002 0.00162 0.00177 0.00339 3.11834 D14 -0.03897 0.00001 0.00284 0.00185 0.00469 -0.03428 D15 -1.08532 -0.00001 0.00187 0.00172 0.00359 -1.08173 D16 2.04394 -0.00002 0.00308 0.00180 0.00488 2.04883 D17 -2.94492 0.00003 0.00057 0.00099 0.00156 -2.94336 D18 -0.93961 0.00000 0.00013 0.00044 0.00057 -0.93904 D19 -0.92503 0.00003 0.00013 0.00079 0.00092 -0.92411 D20 1.08028 0.00000 -0.00030 0.00024 -0.00007 1.08021 D21 1.19222 0.00002 0.00055 0.00097 0.00152 1.19373 D22 -3.08566 -0.00001 0.00011 0.00042 0.00053 -3.08513 D23 0.01091 -0.00003 -0.00213 -0.00273 -0.00486 0.00605 D24 -3.12990 -0.00004 -0.00231 -0.00389 -0.00620 -3.13611 D25 -3.11800 -0.00002 -0.00338 -0.00281 -0.00619 -3.12419 D26 0.02437 -0.00003 -0.00356 -0.00398 -0.00754 0.01683 D27 0.00381 0.00001 -0.00112 0.00059 -0.00053 0.00328 D28 -3.11785 -0.00002 -0.00032 -0.00136 -0.00168 -3.11953 D29 3.13148 0.00000 0.00026 0.00068 0.00093 3.13241 D30 0.00982 -0.00003 0.00105 -0.00127 -0.00022 0.00960 D31 -0.88611 0.00002 0.00115 0.00201 0.00316 -0.88295 D32 3.13481 0.00001 0.00106 0.00184 0.00290 3.13771 D33 1.13408 0.00001 0.00102 0.00190 0.00292 1.13700 D34 2.25473 0.00003 0.00132 0.00313 0.00445 2.25918 D35 -0.00753 0.00002 0.00124 0.00295 0.00419 -0.00334 D36 -2.00826 0.00003 0.00119 0.00302 0.00421 -2.00405 D37 -3.13074 -0.00002 0.00051 -0.00080 -0.00029 -3.13103 D38 -0.00364 0.00002 -0.00044 0.00171 0.00127 -0.00237 D39 0.01170 -0.00003 0.00030 -0.00207 -0.00176 0.00994 D40 3.13881 0.00001 -0.00064 0.00044 -0.00020 3.13860 D41 0.92933 -0.00002 0.00027 -0.00042 -0.00015 0.92917 D42 -2.23770 -0.00001 0.00010 -0.00017 -0.00007 -2.23777 D43 -3.09547 -0.00001 0.00027 -0.00022 0.00005 -3.09542 D44 0.02069 0.00000 0.00010 0.00004 0.00014 0.02083 D45 -1.10923 0.00001 0.00014 -0.00001 0.00013 -1.10910 D46 2.00692 0.00002 -0.00003 0.00024 0.00021 2.00714 D47 -1.00032 -0.00002 0.00048 0.00027 0.00075 -0.99957 D48 1.04081 0.00000 0.00041 0.00055 0.00096 1.04177 D49 -3.12406 0.00000 0.00043 0.00049 0.00093 -3.12314 D50 -0.05977 0.00002 -0.00041 -0.00070 -0.00111 -0.06088 D51 1.88431 -0.00001 -0.00003 -0.00085 -0.00088 1.88343 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.012290 0.001800 NO RMS Displacement 0.003896 0.001200 NO Predicted change in Energy=-9.682357D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.122473 -1.249825 1.566485 2 6 0 -0.425590 0.172281 1.228511 3 6 0 0.801528 0.846175 0.663278 4 6 0 1.430671 0.054627 -0.423433 5 6 0 0.677248 -1.242346 -0.708092 6 6 0 0.461697 -1.975437 0.599539 7 1 0 0.759014 2.589053 1.890493 8 1 0 -0.377322 -1.615096 2.553736 9 1 0 -0.888969 0.741080 2.054048 10 6 0 1.239952 2.028420 1.102743 11 6 0 2.526770 0.399303 -1.099791 12 1 0 1.117469 -1.857956 -1.517924 13 1 0 0.755934 -3.011333 0.674003 14 1 0 2.952249 -0.198991 -1.893297 15 8 0 -1.721776 1.422536 -0.775520 16 8 0 -0.631009 -0.907425 -1.219191 17 16 0 -1.605810 0.077346 -0.231171 18 1 0 3.075719 1.313822 -0.917937 19 1 0 2.104752 2.531727 0.694493 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492813 0.000000 3 C 2.462271 1.509781 0.000000 4 C 2.841413 2.487663 1.484355 0.000000 5 C 2.411082 2.639670 2.501604 1.526701 0.000000 6 C 1.342667 2.407400 2.842718 2.471143 1.514525 7 H 3.952086 2.771695 2.132015 3.496955 4.630221 8 H 1.083067 2.225593 3.319845 3.862687 3.448273 9 H 2.188363 1.104430 2.191590 3.462638 3.743854 10 C 3.580244 2.497018 1.335308 2.502288 3.780697 11 C 4.104527 3.766823 2.506903 1.333302 2.503831 12 H 3.379477 3.747773 3.488522 2.225754 1.108422 13 H 2.161258 3.440767 3.857793 3.325620 2.246262 14 H 4.746395 4.614469 3.500578 2.130732 2.769283 15 O 3.896699 2.694323 2.961316 3.454426 3.586288 16 O 2.852339 2.683134 2.944650 2.410249 1.443929 17 S 2.682021 1.879522 2.680749 3.042647 2.679813 18 H 4.793023 4.262571 2.809070 2.129856 3.511508 19 H 4.474487 3.500684 2.130834 2.800030 4.271843 6 7 8 9 10 6 C 0.000000 7 H 4.752844 0.000000 8 H 2.157008 4.405226 0.000000 9 H 3.364426 2.481451 2.462323 0.000000 10 C 4.109716 1.079889 4.242188 2.663556 0.000000 11 C 3.576541 4.106308 5.083288 4.661629 3.026728 12 H 2.219795 5.614418 4.344169 4.851781 4.689011 13 H 1.079445 5.730984 2.601373 4.323290 5.081063 14 H 3.946244 5.186572 5.733018 5.587506 4.107259 15 O 4.266680 3.823964 4.703052 3.027277 3.559044 16 O 2.375381 4.881358 3.847094 3.673991 4.184622 17 S 3.029618 4.050003 3.482707 2.485283 3.699240 18 H 4.467110 3.857540 5.705661 4.987933 2.822028 19 H 4.798248 1.801309 5.178187 3.743952 1.080678 11 12 13 14 15 11 C 0.000000 12 H 2.693730 0.000000 13 H 4.232570 2.503105 0.000000 14 H 1.081036 2.501897 4.395918 0.000000 15 O 4.382042 4.401603 5.281984 5.072010 0.000000 16 O 3.419556 2.012444 3.151860 3.714302 2.610620 17 S 4.235136 3.580137 3.992132 4.859520 1.455781 18 H 1.082017 3.775567 5.159714 1.804210 4.800839 19 H 2.818650 5.013865 5.704844 3.856388 4.246593 16 17 18 19 16 O 0.000000 17 S 1.701821 0.000000 18 H 4.331804 4.890525 0.000000 19 H 4.793156 4.544129 2.241874 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 -0.344644 -0.986294 1.704243 2 6 0 -0.458406 0.400715 1.164101 3 6 0 0.849408 0.825795 0.540907 4 6 0 1.377416 -0.185133 -0.409115 5 6 0 0.463835 -1.402451 -0.528802 6 6 0 0.146565 -1.909830 0.862489 7 1 0 1.025654 2.715636 1.511951 8 1 0 -0.651074 -1.172843 2.726170 9 1 0 -0.849301 1.134907 1.890688 10 6 0 1.434776 1.992560 0.822066 11 6 0 2.513294 -0.082231 -1.099683 12 1 0 0.825590 -2.177422 -1.233891 13 1 0 0.303349 -2.953801 1.087753 14 1 0 2.862577 -0.836015 -1.791384 15 8 0 -1.568451 1.510315 -1.025868 16 8 0 -0.786571 -0.978921 -1.113643 17 16 0 -1.631589 0.251863 -0.296752 18 1 0 3.175145 0.771196 -1.033527 19 1 0 2.360195 2.318599 0.369114 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3584484 1.1197018 0.9681596 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 352.8159797127 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000413 -0.000465 0.002101 Ang= 0.25 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323582973483E-01 A.U. after 12 cycles NFock= 11 Conv=0.28D-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 0.000032155 -0.000027924 0.000037559 2 6 -0.000091546 -0.000026648 -0.000078016 3 6 0.000027983 0.000011326 -0.000021237 4 6 -0.000015152 -0.000026858 0.000015054 5 6 0.000034733 -0.000027649 0.000052786 6 6 -0.000020383 -0.000013004 -0.000026846 7 1 -0.000009373 0.000011524 -0.000008286 8 1 -0.000003397 0.000010490 -0.000000070 9 1 -0.000009227 0.000003957 0.000018963 10 6 0.000008303 0.000001307 0.000016903 11 6 0.000005482 0.000013219 -0.000021412 12 1 0.000017751 -0.000011813 0.000024443 13 1 -0.000001756 -0.000002233 -0.000005708 14 1 -0.000003531 0.000000414 -0.000007517 15 8 0.000011888 0.000078402 -0.000014374 16 8 0.000021148 -0.000018302 -0.000098769 17 16 0.000001733 0.000002279 0.000131304 18 1 -0.000006473 0.000017949 -0.000013837 19 1 -0.000000340 0.000003563 -0.000000940 ------------------------------------------------------------------- Cartesian Forces: Max 0.000131304 RMS 0.000033745 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000085300 RMS 0.000021444 Search for a local minimum. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.20D-06 DEPred=-9.68D-07 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.96D-02 DXNew= 5.0454D-01 5.8747D-02 Trust test= 1.24D+00 RLast= 1.96D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00270 0.01206 0.01291 0.01377 0.01767 Eigenvalues --- 0.01913 0.02061 0.02937 0.02958 0.02967 Eigenvalues --- 0.03586 0.04958 0.05272 0.05337 0.06942 Eigenvalues --- 0.07971 0.08376 0.10616 0.11392 0.12936 Eigenvalues --- 0.14060 0.15994 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16052 0.18216 0.20717 0.22094 Eigenvalues --- 0.25007 0.25044 0.28275 0.28636 0.29772 Eigenvalues --- 0.31231 0.32374 0.32781 0.33253 0.33741 Eigenvalues --- 0.35618 0.35752 0.35871 0.35909 0.35999 Eigenvalues --- 0.36060 0.37563 0.51920 0.58385 0.59038 Eigenvalues --- 0.94221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.26587597D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37487 -0.25473 -0.27266 0.15253 Iteration 1 RMS(Cart)= 0.00240863 RMS(Int)= 0.00000163 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82101 0.00004 0.00023 -0.00008 0.00015 2.82115 R2 2.53727 0.00002 -0.00004 0.00001 -0.00003 2.53724 R3 2.04670 0.00000 -0.00001 -0.00002 -0.00003 2.04667 R4 2.85307 0.00003 -0.00005 0.00018 0.00013 2.85320 R5 2.08707 0.00002 -0.00001 0.00009 0.00008 2.08715 R6 3.55178 -0.00009 -0.00067 0.00005 -0.00061 3.55117 R7 2.80502 0.00000 0.00004 -0.00002 0.00002 2.80504 R8 2.52337 0.00002 0.00004 -0.00005 0.00000 2.52336 R9 2.88505 0.00000 -0.00002 0.00005 0.00003 2.88508 R10 2.51958 0.00003 0.00004 -0.00001 0.00003 2.51961 R11 2.86204 0.00000 0.00013 -0.00012 0.00001 2.86205 R12 2.09461 0.00000 0.00002 -0.00003 -0.00001 2.09460 R13 2.72863 0.00004 -0.00011 0.00018 0.00007 2.72870 R14 2.03985 0.00000 0.00000 0.00000 -0.00001 2.03985 R15 2.04069 0.00000 0.00000 0.00000 0.00000 2.04069 R16 2.04219 0.00000 0.00000 -0.00001 0.00000 2.04218 R17 2.04286 0.00000 0.00002 0.00000 0.00002 2.04288 R18 2.04472 0.00001 0.00002 0.00001 0.00003 2.04475 R19 2.75103 0.00008 -0.00008 0.00012 0.00004 2.75107 R20 3.21598 0.00008 0.00011 0.00031 0.00042 3.21640 A1 2.02654 -0.00001 -0.00003 -0.00007 -0.00010 2.02644 A2 2.07131 -0.00001 0.00002 -0.00007 -0.00005 2.07126 A3 2.18532 0.00001 0.00001 0.00014 0.00015 2.18547 A4 1.92297 0.00001 -0.00031 -0.00015 -0.00046 1.92251 A5 1.98951 -0.00001 0.00022 -0.00028 -0.00006 1.98945 A6 1.82886 0.00004 0.00012 0.00026 0.00038 1.82925 A7 1.97249 0.00001 0.00003 -0.00001 0.00002 1.97251 A8 1.81539 -0.00003 0.00034 -0.00001 0.00033 1.81572 A9 1.92097 -0.00001 -0.00038 0.00023 -0.00016 1.92082 A10 1.96120 0.00000 -0.00009 -0.00006 -0.00014 1.96106 A11 2.13985 -0.00001 0.00003 0.00001 0.00005 2.13990 A12 2.18208 0.00001 0.00004 0.00004 0.00009 2.18217 A13 1.96098 0.00000 0.00008 0.00000 0.00008 1.96106 A14 2.19195 0.00000 -0.00003 -0.00003 -0.00006 2.19189 A15 2.13026 0.00000 -0.00005 0.00003 -0.00003 2.13023 A16 1.89701 0.00003 0.00025 0.00033 0.00058 1.89759 A17 1.99550 0.00000 -0.00004 -0.00004 -0.00008 1.99542 A18 1.89239 -0.00005 -0.00028 -0.00029 -0.00057 1.89181 A19 2.00259 -0.00002 0.00004 -0.00031 -0.00027 2.00232 A20 1.86391 0.00002 -0.00009 0.00008 -0.00001 1.86389 A21 1.80293 0.00001 0.00008 0.00021 0.00029 1.80322 A22 2.00658 0.00000 -0.00002 0.00007 0.00005 2.00663 A23 2.19881 0.00001 0.00000 0.00002 0.00002 2.19883 A24 2.07748 0.00000 0.00002 -0.00009 -0.00006 2.07741 A25 2.15736 0.00000 0.00001 0.00000 0.00001 2.15737 A26 2.15407 0.00000 0.00002 -0.00001 0.00001 2.15408 A27 1.97162 0.00000 -0.00003 0.00000 -0.00003 1.97160 A28 2.15657 0.00000 -0.00001 -0.00002 -0.00003 2.15655 A29 2.15354 0.00000 0.00002 0.00000 0.00002 2.15356 A30 1.97301 0.00000 -0.00001 0.00002 0.00000 1.97302 A31 2.03499 -0.00003 -0.00010 -0.00024 -0.00034 2.03464 A32 1.86894 -0.00003 -0.00008 0.00008 0.00000 1.86893 A33 1.69152 0.00001 0.00011 0.00004 0.00015 1.69167 A34 1.94254 0.00001 -0.00045 0.00005 -0.00040 1.94214 D1 -0.88487 0.00001 -0.00028 -0.00027 -0.00055 -0.88542 D2 -3.12374 0.00000 -0.00024 0.00009 -0.00014 -3.12388 D3 1.05831 -0.00001 0.00003 -0.00021 -0.00018 1.05813 D4 2.25035 0.00001 -0.00032 -0.00019 -0.00051 2.24984 D5 0.01148 0.00000 -0.00028 0.00017 -0.00011 0.01138 D6 -2.08966 0.00000 -0.00001 -0.00013 -0.00014 -2.08979 D7 -0.03636 0.00001 -0.00013 0.00013 0.00000 -0.03636 D8 3.13262 0.00001 -0.00020 0.00015 -0.00006 3.13256 D9 3.11207 0.00001 -0.00009 0.00004 -0.00004 3.11203 D10 -0.00213 0.00000 -0.00016 0.00006 -0.00010 -0.00223 D11 0.87019 -0.00001 0.00126 0.00084 0.00210 0.87229 D12 -2.28244 -0.00001 0.00100 0.00103 0.00203 -2.28041 D13 3.11834 -0.00001 0.00132 0.00034 0.00166 3.12000 D14 -0.03428 -0.00001 0.00106 0.00053 0.00158 -0.03270 D15 -1.08173 -0.00004 0.00108 0.00060 0.00169 -1.08005 D16 2.04883 -0.00004 0.00082 0.00079 0.00162 2.05044 D17 -2.94336 0.00000 0.00075 0.00020 0.00095 -2.94241 D18 -0.93904 0.00001 0.00028 0.00029 0.00057 -0.93847 D19 -0.92411 0.00001 0.00060 0.00014 0.00074 -0.92337 D20 1.08021 0.00002 0.00013 0.00023 0.00036 1.08057 D21 1.19373 0.00000 0.00063 0.00024 0.00088 1.19461 D22 -3.08513 0.00000 0.00016 0.00034 0.00050 -3.08463 D23 0.00605 -0.00001 -0.00164 -0.00113 -0.00278 0.00327 D24 -3.13611 -0.00002 -0.00313 -0.00164 -0.00477 -3.14088 D25 -3.12419 -0.00001 -0.00137 -0.00133 -0.00270 -3.12690 D26 0.01683 -0.00002 -0.00286 -0.00184 -0.00470 0.01213 D27 0.00328 -0.00001 -0.00004 -0.00041 -0.00045 0.00283 D28 -3.11953 0.00000 0.00004 -0.00024 -0.00020 -3.11974 D29 3.13241 -0.00001 -0.00033 -0.00020 -0.00053 3.13188 D30 0.00960 0.00000 -0.00026 -0.00002 -0.00029 0.00931 D31 -0.88295 0.00002 0.00114 0.00092 0.00206 -0.88089 D32 3.13771 0.00001 0.00090 0.00109 0.00199 3.13970 D33 1.13700 0.00003 0.00101 0.00103 0.00204 1.13905 D34 2.25918 0.00002 0.00257 0.00141 0.00398 2.26316 D35 -0.00334 0.00002 0.00233 0.00157 0.00390 0.00057 D36 -2.00405 0.00004 0.00244 0.00152 0.00396 -2.00009 D37 -3.13103 0.00001 0.00058 0.00048 0.00106 -3.12998 D38 -0.00237 -0.00001 0.00079 -0.00033 0.00046 -0.00191 D39 0.00994 0.00000 -0.00104 -0.00008 -0.00112 0.00882 D40 3.13860 -0.00002 -0.00084 -0.00088 -0.00172 3.13688 D41 0.92917 -0.00002 -0.00018 -0.00033 -0.00051 0.92867 D42 -2.23777 -0.00001 -0.00012 -0.00034 -0.00045 -2.23822 D43 -3.09542 -0.00001 0.00001 -0.00034 -0.00033 -3.09574 D44 0.02083 0.00000 0.00008 -0.00035 -0.00027 0.02056 D45 -1.10910 0.00001 0.00007 -0.00019 -0.00012 -1.10923 D46 2.00714 0.00002 0.00014 -0.00020 -0.00007 2.00707 D47 -0.99957 -0.00003 0.00028 -0.00002 0.00026 -0.99931 D48 1.04177 -0.00001 0.00038 0.00026 0.00064 1.04241 D49 -3.12314 -0.00001 0.00042 0.00005 0.00047 -3.12267 D50 -0.06088 0.00000 -0.00045 -0.00034 -0.00080 -0.06167 D51 1.88343 -0.00003 -0.00062 -0.00022 -0.00084 1.88259 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.007556 0.001800 NO RMS Displacement 0.002409 0.001200 NO Predicted change in Energy=-3.362880D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123461 -1.249486 1.566934 2 6 0 -0.426260 0.172501 1.227843 3 6 0 0.801984 0.845688 0.664036 4 6 0 1.430731 0.054492 -0.423175 5 6 0 0.678180 -1.243191 -0.707000 6 6 0 0.461510 -1.975571 0.600852 7 1 0 0.760481 2.587556 1.892724 8 1 0 -0.379219 -1.614123 2.554167 9 1 0 -0.890480 0.741729 2.052669 10 6 0 1.241472 2.026991 1.104960 11 6 0 2.524678 0.401072 -1.102076 12 1 0 1.119386 -1.859392 -1.515837 13 1 0 0.755740 -3.011411 0.676080 14 1 0 2.949399 -0.196560 -1.896499 15 8 0 -1.718883 1.422342 -0.778391 16 8 0 -0.629687 -0.908681 -1.219469 17 16 0 -1.604806 0.077482 -0.232769 18 1 0 3.072111 1.316857 -0.921936 19 1 0 2.107176 2.529668 0.697856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492890 0.000000 3 C 2.461997 1.509848 0.000000 4 C 2.841902 2.487609 1.484365 0.000000 5 C 2.411108 2.639618 2.501695 1.526719 0.000000 6 C 1.342648 2.407378 2.842431 2.471675 1.514531 7 H 3.950998 2.771806 2.132019 3.497003 4.630330 8 H 1.083052 2.225618 3.319414 3.863258 3.448317 9 H 2.188423 1.104472 2.191699 3.462675 3.743844 10 C 3.579353 2.497111 1.335306 2.502352 3.780818 11 C 4.106165 3.766801 2.506891 1.333320 2.503845 12 H 3.379368 3.747717 3.488558 2.225713 1.108415 13 H 2.161248 3.440765 3.857395 3.326220 2.246225 14 H 4.748314 4.614410 3.500572 2.130742 2.769256 15 O 3.896740 2.694058 2.961063 3.452138 3.585536 16 O 2.852448 2.683221 2.945349 2.409795 1.443966 17 S 2.682193 1.879198 2.680865 3.041590 2.679757 18 H 4.795025 4.262592 2.809053 2.129895 3.511545 19 H 4.473594 3.500774 2.130836 2.800140 4.272015 6 7 8 9 10 6 C 0.000000 7 H 4.751889 0.000000 8 H 2.157060 4.403468 0.000000 9 H 3.364427 2.481599 2.462302 0.000000 10 C 4.108890 1.079887 4.240820 2.663695 0.000000 11 C 3.578416 4.106327 5.085444 4.661734 3.026753 12 H 2.219610 5.614485 4.344065 4.851765 4.689078 13 H 1.079442 5.729631 2.601491 4.323321 5.079899 14 H 3.948573 5.186605 5.735644 5.587574 4.107305 15 O 4.266408 3.826202 4.703271 3.027273 3.560380 16 O 2.375402 4.882826 3.847169 3.674065 4.185974 17 S 3.029788 4.051268 3.482901 2.484896 3.700190 18 H 4.469251 3.857541 5.708381 4.988103 2.822027 19 H 4.797375 1.801291 5.176781 3.744087 1.080677 11 12 13 14 15 11 C 0.000000 12 H 2.693648 0.000000 13 H 4.235094 2.502776 0.000000 14 H 1.081046 2.501771 4.399282 0.000000 15 O 4.376707 4.401064 5.281800 5.065951 0.000000 16 O 3.417492 2.012695 3.151823 3.711515 2.610472 17 S 4.232380 3.580358 3.992424 4.856324 1.455804 18 H 1.082033 3.775501 5.162667 1.804234 4.794304 19 H 2.818684 5.013981 5.703544 3.856467 4.247847 16 17 18 19 16 O 0.000000 17 S 1.702044 0.000000 18 H 4.329533 4.887183 0.000000 19 H 4.794664 4.545118 2.241815 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 -0.347955 -0.985643 1.704472 2 6 0 -0.458077 0.401648 1.164084 3 6 0 0.851621 0.823137 0.542248 4 6 0 1.376419 -0.188248 -0.409081 5 6 0 0.460487 -1.403873 -0.528228 6 6 0 0.141370 -1.910378 0.862966 7 1 0 1.033823 2.711050 1.515947 8 1 0 -0.655343 -1.171268 2.726262 9 1 0 -0.847650 1.136836 1.890437 10 6 0 1.440952 1.987398 0.825491 11 6 0 2.510464 -0.086030 -1.102793 12 1 0 0.820944 -2.179918 -1.232791 13 1 0 0.295581 -2.954708 1.088325 14 1 0 2.856955 -0.839677 -1.796062 15 8 0 -1.562530 1.514136 -1.026920 16 8 0 -0.788692 -0.977492 -1.113709 17 16 0 -1.630452 0.256176 -0.297340 18 1 0 3.173167 0.766879 -1.038270 19 1 0 2.367853 2.310780 0.373670 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3576709 1.1198731 0.9688629 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 352.8224977894 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000189 0.000032 0.001284 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) = -0.323587817150E-01 A.U. after 12 cycles NFock= 11 Conv=0.36D-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 -0.000005182 0.000001488 0.000018337 2 6 -0.000019475 -0.000030554 -0.000001096 3 6 0.000009353 0.000011301 -0.000029244 4 6 -0.000018170 -0.000000329 -0.000014649 5 6 0.000035732 -0.000025289 0.000061532 6 6 0.000000177 0.000008027 -0.000031211 7 1 -0.000002026 0.000003066 0.000000226 8 1 0.000000856 0.000005200 0.000001434 9 1 0.000006549 -0.000000037 0.000015273 10 6 -0.000008708 -0.000000570 0.000002573 11 6 -0.000012578 0.000013645 -0.000017511 12 1 0.000004104 -0.000004485 0.000011305 13 1 -0.000003311 -0.000006040 -0.000003845 14 1 0.000004598 -0.000006092 0.000005400 15 8 -0.000002375 0.000080980 -0.000011386 16 8 0.000003795 -0.000012509 -0.000047463 17 16 0.000001835 -0.000038113 0.000036138 18 1 0.000001190 0.000001285 0.000001771 19 1 0.000003634 -0.000000975 0.000002416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080980 RMS 0.000020222 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079262 RMS 0.000013230 Search for a local minimum. Step number 5 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.84D-07 DEPred=-3.36D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.24D-02 DXMaxT set to 3.00D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00247 0.01182 0.01213 0.01297 0.01765 Eigenvalues --- 0.01903 0.02047 0.02919 0.02961 0.02966 Eigenvalues --- 0.03756 0.04961 0.05280 0.05393 0.06936 Eigenvalues --- 0.08023 0.08233 0.10622 0.11450 0.12234 Eigenvalues --- 0.13614 0.15975 0.15996 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.17758 0.20632 0.21728 Eigenvalues --- 0.25011 0.25048 0.28146 0.28692 0.29757 Eigenvalues --- 0.31309 0.32192 0.32782 0.33179 0.33618 Eigenvalues --- 0.35618 0.35746 0.35871 0.35909 0.35994 Eigenvalues --- 0.36064 0.37612 0.51872 0.58402 0.59062 Eigenvalues --- 0.94175 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-4.24692441D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.54234 -0.55872 -0.17222 0.23536 -0.04676 Iteration 1 RMS(Cart)= 0.00078040 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82115 0.00000 -0.00004 0.00002 -0.00002 2.82113 R2 2.53724 0.00002 -0.00002 0.00002 0.00000 2.53724 R3 2.04667 0.00000 -0.00001 0.00001 -0.00001 2.04666 R4 2.85320 0.00001 0.00011 -0.00004 0.00007 2.85327 R5 2.08715 0.00001 0.00006 -0.00001 0.00005 2.08720 R6 3.55117 -0.00002 -0.00012 -0.00002 -0.00014 3.55103 R7 2.80504 0.00000 -0.00004 0.00003 -0.00001 2.80504 R8 2.52336 0.00000 -0.00002 0.00002 0.00000 2.52336 R9 2.88508 -0.00001 0.00002 -0.00005 -0.00003 2.88505 R10 2.51961 0.00000 0.00000 0.00001 0.00001 2.51962 R11 2.86205 -0.00002 -0.00005 -0.00006 -0.00011 2.86193 R12 2.09460 0.00000 -0.00002 -0.00001 -0.00002 2.09458 R13 2.72870 0.00002 0.00012 -0.00001 0.00011 2.72881 R14 2.03985 0.00000 0.00000 0.00002 0.00002 2.03987 R15 2.04069 0.00000 0.00000 0.00000 0.00001 2.04070 R16 2.04218 0.00000 0.00000 0.00001 0.00001 2.04219 R17 2.04288 0.00000 0.00000 0.00000 0.00001 2.04289 R18 2.04475 0.00000 0.00001 0.00000 0.00001 2.04476 R19 2.75107 0.00008 0.00008 0.00004 0.00013 2.75120 R20 3.21640 0.00003 0.00025 0.00003 0.00027 3.21667 A1 2.02644 -0.00001 -0.00004 -0.00001 -0.00005 2.02638 A2 2.07126 0.00000 -0.00005 0.00002 -0.00003 2.07123 A3 2.18547 0.00001 0.00009 -0.00001 0.00008 2.18555 A4 1.92251 0.00001 0.00001 0.00004 0.00005 1.92256 A5 1.98945 -0.00001 -0.00017 0.00005 -0.00012 1.98933 A6 1.82925 0.00002 0.00025 -0.00001 0.00024 1.82949 A7 1.97251 0.00000 0.00001 -0.00006 -0.00005 1.97246 A8 1.81572 -0.00003 -0.00018 -0.00008 -0.00025 1.81547 A9 1.92082 0.00000 0.00010 0.00005 0.00015 1.92097 A10 1.96106 0.00000 -0.00004 0.00001 -0.00003 1.96103 A11 2.13990 -0.00001 0.00001 -0.00006 -0.00005 2.13985 A12 2.18217 0.00001 0.00002 0.00006 0.00008 2.18225 A13 1.96106 0.00000 0.00000 0.00000 0.00001 1.96106 A14 2.19189 0.00000 -0.00002 0.00001 -0.00001 2.19188 A15 2.13023 0.00000 0.00002 -0.00001 0.00000 2.13024 A16 1.89759 0.00002 0.00031 0.00011 0.00041 1.89800 A17 1.99542 0.00000 -0.00003 0.00001 -0.00002 1.99541 A18 1.89181 -0.00003 -0.00034 -0.00010 -0.00044 1.89137 A19 2.00232 -0.00001 -0.00021 0.00002 -0.00018 2.00214 A20 1.86389 0.00001 0.00007 -0.00001 0.00006 1.86395 A21 1.80322 0.00000 0.00018 -0.00006 0.00012 1.80334 A22 2.00663 0.00000 0.00004 0.00001 0.00005 2.00668 A23 2.19883 0.00000 0.00001 -0.00001 0.00000 2.19883 A24 2.07741 0.00000 -0.00005 -0.00001 -0.00006 2.07736 A25 2.15737 0.00000 0.00001 0.00000 0.00001 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97160 0.00000 0.00000 -0.00001 -0.00001 1.97159 A28 2.15655 0.00000 -0.00001 0.00000 -0.00002 2.15653 A29 2.15356 0.00000 0.00001 0.00000 0.00000 2.15356 A30 1.97302 0.00000 0.00001 0.00001 0.00002 1.97303 A31 2.03464 -0.00001 -0.00017 -0.00003 -0.00020 2.03444 A32 1.86893 -0.00002 -0.00011 -0.00008 -0.00019 1.86875 A33 1.69167 0.00000 0.00004 0.00002 0.00006 1.69173 A34 1.94214 0.00002 0.00003 0.00007 0.00010 1.94223 D1 -0.88542 0.00001 -0.00012 0.00011 -0.00001 -0.88543 D2 -3.12388 0.00001 0.00000 0.00012 0.00012 -3.12376 D3 1.05813 -0.00001 -0.00020 0.00004 -0.00016 1.05798 D4 2.24984 0.00001 -0.00005 0.00004 -0.00001 2.24982 D5 0.01138 0.00000 0.00007 0.00005 0.00011 0.01149 D6 -2.08979 -0.00001 -0.00013 -0.00003 -0.00016 -2.08996 D7 -0.03636 0.00001 0.00015 -0.00010 0.00006 -0.03631 D8 3.13256 0.00000 0.00006 0.00010 0.00016 3.13272 D9 3.11203 0.00001 0.00008 -0.00002 0.00006 3.11210 D10 -0.00223 0.00000 -0.00001 0.00018 0.00017 -0.00206 D11 0.87229 -0.00001 0.00041 0.00006 0.00048 0.87277 D12 -2.28041 0.00000 0.00012 0.00033 0.00044 -2.27996 D13 3.12000 -0.00001 0.00020 0.00012 0.00031 3.12031 D14 -0.03270 0.00000 -0.00010 0.00038 0.00028 -0.03242 D15 -1.08005 -0.00002 0.00021 0.00009 0.00031 -1.07974 D16 2.05044 -0.00002 -0.00008 0.00036 0.00027 2.05071 D17 -2.94241 -0.00001 0.00022 0.00002 0.00023 -2.94218 D18 -0.93847 0.00001 0.00023 0.00008 0.00031 -0.93816 D19 -0.92337 0.00000 0.00025 0.00003 0.00028 -0.92309 D20 1.08057 0.00002 0.00027 0.00009 0.00036 1.08093 D21 1.19461 -0.00001 0.00022 -0.00006 0.00015 1.19476 D22 -3.08463 0.00000 0.00023 0.00000 0.00023 -3.08441 D23 0.00327 0.00000 -0.00066 -0.00021 -0.00087 0.00241 D24 -3.14088 0.00000 -0.00134 -0.00007 -0.00141 3.14089 D25 -3.12690 -0.00001 -0.00035 -0.00048 -0.00083 -3.12773 D26 0.01213 0.00000 -0.00103 -0.00034 -0.00138 0.01076 D27 0.00283 -0.00001 0.00015 -0.00033 -0.00018 0.00265 D28 -3.11974 -0.00001 -0.00017 0.00000 -0.00017 -3.11991 D29 3.13188 0.00000 -0.00019 -0.00003 -0.00022 3.13166 D30 0.00931 0.00000 -0.00050 0.00030 -0.00021 0.00911 D31 -0.88089 0.00001 0.00063 0.00020 0.00084 -0.88006 D32 3.13970 0.00001 0.00068 0.00007 0.00074 3.14044 D33 1.13905 0.00003 0.00069 0.00020 0.00089 1.13993 D34 2.26316 0.00001 0.00129 0.00007 0.00136 2.26452 D35 0.00057 0.00000 0.00133 -0.00007 0.00126 0.00183 D36 -2.00009 0.00002 0.00135 0.00006 0.00141 -1.99868 D37 -3.12998 -0.00001 0.00017 -0.00023 -0.00007 -3.13004 D38 -0.00191 0.00000 0.00030 -0.00008 0.00022 -0.00169 D39 0.00882 0.00000 -0.00058 -0.00008 -0.00066 0.00816 D40 3.13688 0.00000 -0.00044 0.00007 -0.00037 3.13651 D41 0.92867 -0.00001 -0.00034 -0.00004 -0.00037 0.92829 D42 -2.23822 -0.00001 -0.00025 -0.00022 -0.00047 -2.23869 D43 -3.09574 0.00000 -0.00028 0.00010 -0.00018 -3.09592 D44 0.02056 0.00000 -0.00020 -0.00008 -0.00028 0.02028 D45 -1.10923 0.00000 -0.00013 0.00003 -0.00010 -1.10932 D46 2.00707 0.00001 -0.00005 -0.00015 -0.00019 2.00688 D47 -0.99931 -0.00002 -0.00005 0.00003 -0.00003 -0.99934 D48 1.04241 0.00000 0.00017 0.00010 0.00026 1.04267 D49 -3.12267 0.00000 0.00005 0.00009 0.00014 -3.12253 D50 -0.06167 0.00000 -0.00024 -0.00011 -0.00036 -0.06203 D51 1.88259 -0.00002 -0.00034 -0.00017 -0.00051 1.88207 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002786 0.001800 NO RMS Displacement 0.000780 0.001200 YES Predicted change in Energy=-7.324983D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123807 -1.249524 1.567119 2 6 0 -0.426386 0.172432 1.227744 3 6 0 0.802074 0.845526 0.664199 4 6 0 1.430705 0.054456 -0.423165 5 6 0 0.678577 -1.243554 -0.706540 6 6 0 0.461392 -1.975732 0.601269 7 1 0 0.760624 2.587155 1.893243 8 1 0 -0.379898 -1.613971 2.554331 9 1 0 -0.890705 0.741746 2.052491 10 6 0 1.241703 2.026638 1.105492 11 6 0 2.523911 0.401689 -1.102933 12 1 0 1.120147 -1.860006 -1.514972 13 1 0 0.755411 -3.011633 0.676626 14 1 0 2.948598 -0.195914 -1.897402 15 8 0 -1.717408 1.422792 -0.778934 16 8 0 -0.629099 -0.909008 -1.219637 17 16 0 -1.604257 0.077769 -0.233340 18 1 0 3.070843 1.317888 -0.923346 19 1 0 2.107630 2.529212 0.698727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462063 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 3.950782 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319455 3.863601 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579240 2.497108 1.335305 2.502402 3.780838 11 C 4.106835 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857462 3.326630 2.246142 14 H 4.748965 4.614405 3.500566 2.130741 2.769241 15 O 3.896768 2.693862 2.960348 3.451019 3.585441 16 O 2.852592 2.683334 2.945418 2.409445 1.444025 17 S 2.682366 1.879124 2.680570 3.040982 2.679766 18 H 4.795812 4.262613 2.809046 2.129905 3.511542 19 H 4.473507 3.500787 2.130838 2.800230 4.272088 6 7 8 9 10 6 C 0.000000 7 H 4.751703 0.000000 8 H 2.157103 4.403100 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108783 1.079892 4.240608 2.663629 0.000000 11 C 3.579165 4.106399 5.086313 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729452 2.601570 4.323258 5.079822 14 H 3.949342 5.186684 5.736523 5.587585 4.107384 15 O 4.266392 3.825822 4.703352 3.027247 3.559780 16 O 2.375452 4.883085 3.847325 3.674269 4.186186 17 S 3.029909 4.051177 3.483123 2.484964 3.700007 18 H 4.470081 3.857632 5.709435 4.988127 2.822103 19 H 4.797304 1.801291 5.176585 3.744026 1.080679 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236177 2.502475 0.000000 14 H 1.081050 2.501736 4.400450 0.000000 15 O 4.374519 4.401163 5.281820 5.063871 0.000000 16 O 3.416581 2.012830 3.151779 3.710496 2.610734 17 S 4.231180 3.580493 3.992553 4.855151 1.455872 18 H 1.082038 3.775480 5.163903 1.804253 4.791577 19 H 2.818798 5.014063 5.703504 3.856608 4.247183 16 17 18 19 16 O 0.000000 17 S 1.702188 0.000000 18 H 4.328560 4.885751 0.000000 19 H 4.794911 4.544934 2.241920 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 -0.349389 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.851956 0.822209 0.542979 4 6 0 1.376086 -0.189019 -0.408879 5 6 0 0.459723 -1.404291 -0.528135 6 6 0 0.139620 -1.910895 0.862731 7 1 0 1.035335 2.709405 1.517865 8 1 0 -0.657325 -1.171673 2.725932 9 1 0 -0.847547 1.136664 1.890730 10 6 0 1.442152 1.985802 0.827166 11 6 0 2.509639 -0.086662 -1.103385 12 1 0 0.820066 -2.180525 -1.232531 13 1 0 0.292883 -2.955437 1.087807 14 1 0 2.855673 -0.840229 -1.796975 15 8 0 -1.560088 1.515803 -1.026935 16 8 0 -0.788903 -0.976904 -1.114206 17 16 0 -1.629881 0.257544 -0.297910 18 1 0 3.172471 0.766169 -1.039049 19 1 0 2.369527 2.308663 0.375941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572625 1.1201249 0.9691563 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 352.8268311584 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000191 0.000127 0.000366 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) = -0.323588813346E-01 A.U. after 10 cycles NFock= 9 Conv=0.66D-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 -0.000003552 0.000006946 0.000001622 2 6 0.000001775 -0.000008615 0.000015754 3 6 0.000008724 0.000005655 -0.000013559 4 6 0.000002508 0.000003397 0.000000998 5 6 0.000015733 -0.000003751 0.000016753 6 6 -0.000001605 0.000006308 -0.000008057 7 1 0.000001469 -0.000001279 0.000001360 8 1 0.000000838 -0.000000525 -0.000000478 9 1 0.000002385 -0.000000556 0.000000821 10 6 -0.000003800 -0.000002400 -0.000000925 11 6 0.000002502 -0.000000382 0.000005043 12 1 0.000000813 -0.000001380 -0.000002710 13 1 -0.000000974 -0.000003408 0.000001076 14 1 -0.000000887 -0.000000011 -0.000000047 15 8 -0.000002748 0.000025723 -0.000002128 16 8 -0.000019220 0.000001555 0.000000332 17 16 -0.000001401 -0.000027807 -0.000014074 18 1 -0.000003252 0.000001183 -0.000002011 19 1 0.000000692 -0.000000654 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027807 RMS 0.000007809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024776 RMS 0.000003949 Search for a local minimum. Step number 6 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -9.96D-08 DEPred=-7.32D-08 R= 1.36D+00 Trust test= 1.36D+00 RLast= 4.09D-03 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00240 0.01197 0.01228 0.01322 0.01762 Eigenvalues --- 0.01897 0.02055 0.02899 0.02955 0.02993 Eigenvalues --- 0.03859 0.04961 0.05280 0.05323 0.07016 Eigenvalues --- 0.07155 0.08246 0.10002 0.11240 0.11816 Eigenvalues --- 0.13324 0.15990 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16016 0.17897 0.20683 0.22396 Eigenvalues --- 0.24956 0.25056 0.28110 0.28696 0.29815 Eigenvalues --- 0.31377 0.31934 0.32793 0.33195 0.33898 Eigenvalues --- 0.35619 0.35753 0.35872 0.35909 0.35994 Eigenvalues --- 0.36060 0.37640 0.51681 0.58425 0.59209 Eigenvalues --- 0.91289 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-3.09432945D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.09945 -0.09254 -0.03476 0.03189 -0.00404 Iteration 1 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 -0.00001 -0.00002 -0.00003 2.82111 R2 2.53724 0.00000 0.00000 0.00000 0.00000 2.53724 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00001 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00001 0.00000 0.00000 2.08720 R6 3.55103 0.00001 0.00001 0.00004 0.00005 3.55108 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80501 R8 2.52336 0.00000 0.00000 -0.00001 -0.00001 2.52335 R9 2.88505 0.00000 0.00000 0.00001 0.00000 2.88506 R10 2.51962 0.00000 0.00000 -0.00001 0.00000 2.51962 R11 2.86193 -0.00001 -0.00002 -0.00001 -0.00002 2.86191 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00002 0.00004 0.00005 2.72887 R14 2.03987 0.00000 0.00000 0.00001 0.00001 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00002 0.00002 0.00004 2.75124 R20 3.21667 -0.00001 0.00002 -0.00002 0.00000 3.21667 A1 2.02638 0.00000 0.00000 0.00000 -0.00001 2.02638 A2 2.07123 0.00000 0.00000 0.00001 0.00001 2.07123 A3 2.18555 0.00000 0.00001 -0.00001 0.00000 2.18555 A4 1.92256 0.00000 0.00003 0.00000 0.00003 1.92259 A5 1.98933 0.00000 -0.00002 0.00000 -0.00001 1.98931 A6 1.82949 0.00000 0.00002 -0.00001 0.00001 1.82950 A7 1.97246 0.00000 -0.00001 -0.00001 -0.00001 1.97245 A8 1.81547 0.00000 -0.00005 0.00001 -0.00004 1.81543 A9 1.92097 0.00000 0.00003 0.00000 0.00003 1.92100 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96103 A11 2.13985 0.00000 -0.00001 -0.00001 -0.00001 2.13984 A12 2.18225 0.00000 0.00001 0.00000 0.00001 2.18226 A13 1.96106 0.00000 0.00000 0.00000 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00003 0.00002 0.00005 1.89806 A17 1.99541 0.00000 0.00000 0.00000 0.00000 1.99541 A18 1.89137 0.00000 -0.00004 0.00000 -0.00003 1.89134 A19 2.00214 0.00000 -0.00002 0.00001 -0.00001 2.00213 A20 1.86395 0.00000 0.00001 -0.00003 -0.00002 1.86394 A21 1.80334 0.00000 0.00001 -0.00001 0.00000 1.80334 A22 2.00668 0.00000 0.00001 0.00001 0.00001 2.00669 A23 2.19883 0.00000 0.00000 -0.00002 -0.00001 2.19882 A24 2.07736 0.00000 -0.00001 0.00001 0.00000 2.07736 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97304 A31 2.03444 0.00000 -0.00001 0.00000 -0.00001 2.03443 A32 1.86875 -0.00001 -0.00003 -0.00004 -0.00006 1.86868 A33 1.69173 0.00000 0.00000 -0.00001 0.00000 1.69172 A34 1.94223 0.00001 0.00003 0.00004 0.00007 1.94231 D1 -0.88543 0.00000 0.00002 -0.00001 0.00001 -0.88542 D2 -3.12376 0.00000 0.00002 0.00000 0.00002 -3.12374 D3 1.05798 0.00000 -0.00002 0.00000 -0.00002 1.05796 D4 2.24982 0.00000 0.00002 0.00000 0.00003 2.24985 D5 0.01149 0.00000 0.00002 0.00001 0.00003 0.01152 D6 -2.08996 0.00000 -0.00001 0.00001 -0.00001 -2.08996 D7 -0.03631 0.00000 0.00002 0.00002 0.00004 -0.03627 D8 3.13272 0.00000 0.00003 0.00002 0.00005 3.13278 D9 3.11210 0.00000 0.00001 0.00001 0.00002 3.11212 D10 -0.00206 0.00000 0.00002 0.00001 0.00004 -0.00202 D11 0.87277 0.00000 -0.00003 0.00002 -0.00001 0.87276 D12 -2.27996 0.00000 -0.00006 0.00011 0.00006 -2.27990 D13 3.12031 0.00000 -0.00004 0.00002 -0.00002 3.12029 D14 -0.03242 0.00000 -0.00006 0.00011 0.00005 -0.03237 D15 -1.07974 0.00000 -0.00004 0.00002 -0.00001 -1.07976 D16 2.05071 0.00000 -0.00007 0.00012 0.00005 2.05077 D17 -2.94218 0.00000 -0.00001 -0.00004 -0.00004 -2.94222 D18 -0.93816 0.00000 0.00002 -0.00001 0.00001 -0.93815 D19 -0.92309 0.00000 0.00001 -0.00004 -0.00003 -0.92312 D20 1.08093 0.00000 0.00004 -0.00001 0.00003 1.08096 D21 1.19476 0.00000 -0.00002 -0.00004 -0.00005 1.19471 D22 -3.08441 0.00000 0.00001 -0.00001 0.00001 -3.08440 D23 0.00241 0.00000 0.00001 -0.00003 -0.00002 0.00238 D24 3.14089 0.00000 -0.00002 -0.00009 -0.00011 3.14078 D25 -3.12773 0.00000 0.00004 -0.00013 -0.00009 -3.12782 D26 0.01076 0.00000 0.00000 -0.00018 -0.00018 0.01058 D27 0.00265 0.00000 -0.00002 0.00004 0.00002 0.00267 D28 -3.11991 0.00000 0.00003 -0.00010 -0.00008 -3.11999 D29 3.13166 0.00000 -0.00005 0.00015 0.00010 3.13176 D30 0.00911 0.00000 -0.00001 0.00001 0.00000 0.00911 D31 -0.88006 0.00000 0.00002 0.00004 0.00006 -0.88000 D32 3.14044 0.00000 0.00002 0.00001 0.00002 3.14046 D33 1.13993 0.00000 0.00003 0.00002 0.00005 1.13999 D34 2.26452 0.00000 0.00005 0.00009 0.00014 2.26466 D35 0.00183 0.00000 0.00005 0.00006 0.00011 0.00193 D36 -1.99868 0.00000 0.00006 0.00007 0.00013 -1.99854 D37 -3.13004 0.00000 0.00001 0.00002 0.00004 -3.13000 D38 -0.00169 0.00000 -0.00001 -0.00006 -0.00007 -0.00176 D39 0.00816 0.00000 -0.00002 -0.00003 -0.00006 0.00810 D40 3.13651 0.00000 -0.00005 -0.00012 -0.00017 3.13634 D41 0.92829 0.00000 -0.00003 -0.00003 -0.00006 0.92823 D42 -2.23869 0.00000 -0.00005 -0.00003 -0.00008 -2.23877 D43 -3.09592 0.00000 -0.00002 0.00000 -0.00002 -3.09595 D44 0.02028 0.00000 -0.00003 0.00000 -0.00004 0.02024 D45 -1.10932 0.00000 -0.00001 -0.00003 -0.00004 -1.10936 D46 2.00688 0.00000 -0.00003 -0.00003 -0.00006 2.00682 D47 -0.99934 0.00000 -0.00002 0.00000 -0.00001 -0.99935 D48 1.04267 0.00000 0.00001 0.00002 0.00002 1.04269 D49 -3.12253 0.00000 0.00000 0.00001 0.00001 -3.12252 D50 -0.06203 0.00000 -0.00001 -0.00001 -0.00002 -0.06205 D51 1.88207 -0.00001 -0.00003 -0.00004 -0.00008 1.88200 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000325 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-4.098266D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,18) 1.082 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4559 -DE/DX = 0.0 ! ! R20 R(16,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3676 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,18) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,16,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(2,17,15) 107.0712 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.9288 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7313 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0058 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7807 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8574 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8646 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.4973 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -168.5743 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) -53.7527 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) -52.889 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) 61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) 68.4549 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) -176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1379 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9599 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2056 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6164 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.4311 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4236 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9339 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 65.3135 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7472 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1048 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) -114.5157 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3382 -DE/DX = 0.0 ! ! D38 D(3,4,11,18) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4675 -DE/DX = 0.0 ! ! D40 D(5,4,11,18) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1873 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) 114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) 59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) -178.9076 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) -3.554 -DE/DX = 0.0 ! ! D51 D(5,16,17,15) 107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.123807 -1.249524 1.567119 2 6 0 -0.426386 0.172432 1.227744 3 6 0 0.802074 0.845526 0.664199 4 6 0 1.430705 0.054456 -0.423165 5 6 0 0.678577 -1.243554 -0.706540 6 6 0 0.461392 -1.975732 0.601269 7 1 0 0.760624 2.587155 1.893243 8 1 0 -0.379898 -1.613971 2.554331 9 1 0 -0.890705 0.741746 2.052491 10 6 0 1.241703 2.026638 1.105492 11 6 0 2.523911 0.401689 -1.102933 12 1 0 1.120147 -1.860006 -1.514972 13 1 0 0.755411 -3.011633 0.676626 14 1 0 2.948598 -0.195914 -1.897402 15 8 0 -1.717408 1.422792 -0.778934 16 8 0 -0.629099 -0.909008 -1.219637 17 16 0 -1.604257 0.077769 -0.233340 18 1 0 3.070843 1.317888 -0.923346 19 1 0 2.107630 2.529212 0.698727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462063 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 3.950782 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319455 3.863601 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579240 2.497108 1.335305 2.502402 3.780838 11 C 4.106835 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857462 3.326630 2.246142 14 H 4.748965 4.614405 3.500566 2.130741 2.769241 15 O 3.896768 2.693862 2.960348 3.451019 3.585441 16 O 2.852592 2.683334 2.945418 2.409445 1.444025 17 S 2.682366 1.879124 2.680570 3.040982 2.679766 18 H 4.795812 4.262613 2.809046 2.129905 3.511542 19 H 4.473507 3.500787 2.130838 2.800230 4.272088 6 7 8 9 10 6 C 0.000000 7 H 4.751703 0.000000 8 H 2.157103 4.403100 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108783 1.079892 4.240608 2.663629 0.000000 11 C 3.579165 4.106399 5.086313 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729452 2.601570 4.323258 5.079822 14 H 3.949342 5.186684 5.736523 5.587585 4.107384 15 O 4.266392 3.825822 4.703352 3.027247 3.559780 16 O 2.375452 4.883085 3.847325 3.674269 4.186186 17 S 3.029909 4.051177 3.483123 2.484964 3.700007 18 H 4.470081 3.857632 5.709435 4.988127 2.822103 19 H 4.797304 1.801291 5.176585 3.744026 1.080679 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236177 2.502475 0.000000 14 H 1.081050 2.501736 4.400450 0.000000 15 O 4.374519 4.401163 5.281820 5.063871 0.000000 16 O 3.416581 2.012830 3.151779 3.710496 2.610734 17 S 4.231180 3.580493 3.992553 4.855151 1.455872 18 H 1.082038 3.775480 5.163903 1.804253 4.791577 19 H 2.818798 5.014063 5.703504 3.856608 4.247183 16 17 18 19 16 O 0.000000 17 S 1.702188 0.000000 18 H 4.328560 4.885751 0.000000 19 H 4.794911 4.544934 2.241920 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 -0.349389 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.851956 0.822209 0.542979 4 6 0 1.376086 -0.189019 -0.408879 5 6 0 0.459723 -1.404291 -0.528135 6 6 0 0.139620 -1.910895 0.862731 7 1 0 1.035335 2.709405 1.517865 8 1 0 -0.657325 -1.171673 2.725932 9 1 0 -0.847547 1.136664 1.890730 10 6 0 1.442152 1.985802 0.827166 11 6 0 2.509639 -0.086662 -1.103385 12 1 0 0.820066 -2.180525 -1.232531 13 1 0 0.292883 -2.955437 1.087807 14 1 0 2.855673 -0.840229 -1.796975 15 8 0 -1.560088 1.515803 -1.026935 16 8 0 -0.788903 -0.976904 -1.114206 17 16 0 -1.629881 0.257544 -0.297910 18 1 0 3.172471 0.766169 -1.039049 19 1 0 2.369527 2.308663 0.375941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572625 1.1201249 0.9691563 ********************************************************************** 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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 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 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 22 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 29 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 33 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 39 15 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 40 1PX 0.01756 -0.01561 0.00394 0.00010 0.02210 41 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 42 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 43 16 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 44 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 45 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 46 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 47 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 48 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 49 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 50 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 51 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 52 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 53 1D-1 -0.03232 -0.04494 0.01442 -0.00069 0.03590 54 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 55 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 56 18 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 57 19 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX -0.15599 0.21681 -0.08148 0.10670 0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 28 10 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 29 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 34 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 37 13 H 1S 0.13056 0.14163 0.11744 0.08662 0.22417 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 40 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 41 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 42 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 43 16 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 44 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 45 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 46 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 47 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 48 1PX -0.08115 -0.04392 0.06030 0.02781 0.02143 49 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 50 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 51 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 52 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 53 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 54 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 55 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 56 18 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 57 19 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.00890 0.06802 0.12838 -0.07026 -0.03094 2 1PX 0.03989 -0.12333 0.06281 0.08344 -0.07888 3 1PY 0.09749 -0.11939 -0.12454 -0.29118 0.02471 4 1PZ -0.31183 0.11173 0.12725 -0.11754 0.32132 5 2 C 1S -0.03919 -0.09076 -0.18350 0.01980 0.02692 6 1PX 0.03370 -0.18240 0.27125 -0.01877 0.00263 7 1PY -0.25495 -0.00568 -0.01523 0.21068 0.06962 8 1PZ -0.14104 -0.11391 -0.12720 -0.22316 -0.02388 9 3 C 1S -0.06097 0.09326 0.18179 -0.07514 -0.00216 10 1PX 0.00761 0.14857 -0.10161 -0.22572 -0.07950 11 1PY -0.08569 0.04026 0.11653 0.00500 -0.20113 12 1PZ -0.04540 -0.18332 0.13798 -0.02413 -0.15630 13 4 C 1S -0.13272 -0.04314 -0.17118 0.09111 -0.01357 14 1PX -0.08414 0.01108 -0.16855 -0.06494 -0.31226 15 1PY 0.06211 0.27692 -0.14520 -0.07132 0.03441 16 1PZ 0.08875 0.03542 -0.01440 -0.17524 0.13904 17 5 C 1S -0.00310 0.00589 0.10824 -0.15308 0.04857 18 1PX -0.22445 -0.26023 0.09583 -0.08050 0.06582 19 1PY 0.11270 -0.07942 0.04464 0.33924 0.11808 20 1PZ 0.16910 -0.21126 -0.14534 -0.11543 -0.00675 21 6 C 1S -0.07378 -0.04114 -0.12628 0.07901 -0.01368 22 1PX -0.09095 -0.13081 -0.02204 -0.11024 0.12047 23 1PY 0.35217 -0.07453 0.15500 -0.02715 -0.30875 24 1PZ -0.13608 0.06273 0.11762 0.30763 0.00088 25 7 H 1S 0.03656 -0.19264 -0.03221 0.19028 0.01003 26 8 H 1S -0.21405 0.13884 0.14722 -0.09859 0.21442 27 9 H 1S -0.19348 -0.05587 -0.21480 0.01725 0.03510 28 10 C 1S 0.06495 -0.07254 -0.03310 0.03992 0.00623 29 1PX 0.13415 0.04684 -0.22193 -0.09499 0.20732 30 1PY 0.11240 -0.17266 -0.18261 0.22697 0.19309 31 1PZ -0.02150 -0.17919 0.04516 0.10991 -0.07707 32 11 C 1S 0.10161 -0.00858 0.07298 0.00774 0.00771 33 1PX 0.23602 0.03158 0.22581 -0.14483 0.29883 34 1PY 0.11016 0.19834 -0.15244 -0.11164 0.15313 35 1PZ -0.09459 0.04260 -0.26155 -0.05634 -0.15508 36 12 H 1S -0.17245 0.06712 0.12255 -0.20647 -0.01257 37 13 H 1S -0.28113 0.02097 -0.15131 0.08744 0.21427 38 14 H 1S 0.08697 -0.09861 0.26662 0.04168 0.07030 39 15 O 1S 0.12303 -0.19594 -0.16261 -0.01507 0.06300 40 1PX 0.02404 -0.02365 0.00356 0.09598 0.15474 41 1PY 0.09240 -0.09264 -0.18376 0.07731 0.07128 42 1PZ -0.03141 0.21593 0.01483 0.11412 -0.10011 43 16 O 1S -0.12982 -0.08736 -0.09208 -0.00808 -0.06342 44 1PX 0.13226 0.34019 0.07839 0.30330 0.07947 45 1PY -0.04437 -0.26534 0.11460 0.03092 0.23858 46 1PZ 0.21760 0.04095 -0.02591 -0.03148 0.03683 47 17 S 1S -0.06549 0.17018 0.07836 -0.07115 -0.07181 48 1PX 0.06079 -0.04096 -0.00471 0.13095 0.17747 49 1PY -0.02590 0.18643 0.01268 0.14763 -0.04950 50 1PZ 0.07913 0.22534 -0.16293 0.16172 -0.04416 51 1D 0 -0.00967 -0.00515 -0.01139 -0.00554 0.00640 52 1D+1 0.01148 0.02777 -0.01824 0.01114 -0.02053 53 1D-1 -0.01447 -0.03701 -0.01696 0.00439 0.02530 54 1D+2 0.00789 0.00329 0.00157 0.02167 0.02500 55 1D-2 -0.01038 0.02309 0.00095 0.02087 0.00405 56 18 H 1S 0.19869 0.10819 0.03532 -0.11719 0.21934 57 19 H 1S 0.13864 0.00566 -0.18875 -0.02061 0.19680 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 2 1PX -0.18816 0.01740 -0.07184 0.13356 0.01515 3 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 4 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 5 2 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 6 1PX -0.22645 0.01719 0.19452 -0.07709 -0.14551 7 1PY 0.06298 0.24149 -0.11043 0.20350 0.28993 8 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 9 3 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 10 1PX 0.10568 0.04852 -0.20808 -0.00488 -0.03601 11 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 12 1PZ -0.02827 0.08048 0.03989 0.02066 -0.09757 13 4 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 14 1PX 0.02812 -0.01860 0.16886 0.01599 -0.10186 15 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 16 1PZ -0.13035 0.05081 -0.06450 -0.11382 0.17328 17 5 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 18 1PX -0.08192 -0.20706 -0.06729 0.14063 0.18578 19 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 20 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 21 6 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 22 1PX -0.09321 0.05656 -0.03713 -0.04241 -0.00164 23 1PY -0.02435 0.07531 -0.07036 0.24099 0.26604 24 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 25 7 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 26 8 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 27 9 H 1S 0.04313 0.21883 -0.21607 0.18342 0.08722 28 10 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 29 1PX -0.18167 -0.15318 -0.25700 0.02017 -0.06793 30 1PY -0.25507 0.01996 0.23320 -0.10163 0.09963 31 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 32 11 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 33 1PX -0.09947 0.05140 -0.11051 0.03269 0.17725 34 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 35 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 36 12 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 37 13 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 38 14 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 39 15 O 1S 0.24757 -0.13698 0.05154 -0.01609 0.08757 40 1PX 0.16582 -0.18596 0.14132 0.22658 -0.10288 41 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 42 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19823 43 16 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 44 1PX -0.00417 0.14756 -0.03859 0.07665 -0.32951 45 1PY 0.15190 0.01475 -0.03731 0.28411 -0.18344 46 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 47 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 48 1PX 0.18431 -0.16761 0.12209 0.17173 -0.10797 49 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 50 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 51 1D 0 -0.00430 -0.02420 -0.00561 0.03331 -0.02717 52 1D+1 -0.01516 -0.01902 -0.00256 -0.03358 0.02048 53 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 54 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 55 1D-2 -0.01668 -0.03395 0.01210 0.02654 0.00013 56 18 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 57 19 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.01497 0.02035 -0.00918 -0.03475 0.02398 2 1PX 0.04301 -0.02444 0.17344 0.08242 0.25930 3 1PY -0.05938 0.22449 0.03653 -0.10149 0.09408 4 1PZ 0.18060 -0.01863 0.14896 -0.04793 -0.03798 5 2 C 1S -0.01614 -0.06281 0.02074 -0.03492 -0.06832 6 1PX 0.11681 -0.16997 0.27511 -0.06101 0.10414 7 1PY 0.15382 -0.28471 -0.00262 0.06850 -0.01027 8 1PZ -0.05499 0.02669 -0.13742 0.10958 0.30611 9 3 C 1S -0.00584 -0.05119 -0.02876 0.01384 0.00546 10 1PX -0.10313 0.20372 -0.12468 0.31147 0.05470 11 1PY -0.02893 0.13580 0.05166 -0.27867 -0.04646 12 1PZ 0.00432 0.03301 0.34290 0.23475 -0.13893 13 4 C 1S -0.03447 0.01349 -0.07732 0.01904 -0.01213 14 1PX 0.17925 -0.02735 0.18703 0.17532 -0.11025 15 1PY 0.01499 -0.12952 -0.27267 -0.06223 0.28785 16 1PZ 0.01274 0.08025 -0.08461 0.39762 -0.13512 17 5 C 1S -0.01598 -0.00702 0.02130 -0.02442 0.00046 18 1PX -0.09849 0.12533 0.02494 -0.03361 -0.02226 19 1PY -0.15012 0.12274 0.11699 -0.04573 -0.14034 20 1PZ 0.22424 0.13449 0.00496 -0.19737 -0.13613 21 6 C 1S 0.00814 0.03367 -0.02934 -0.04688 -0.00078 22 1PX 0.07469 0.16769 0.18186 -0.04721 0.12692 23 1PY 0.16134 -0.07529 -0.04970 -0.01753 0.05063 24 1PZ -0.19316 -0.08541 0.07526 0.21160 0.12524 25 7 H 1S -0.09279 0.08303 -0.20503 0.07122 0.05739 26 8 H 1S 0.14942 -0.02798 0.06603 -0.07084 -0.10070 27 9 H 1S 0.00547 -0.11821 -0.14425 0.09617 0.09645 28 10 C 1S -0.01145 0.03278 0.00533 -0.01160 -0.01896 29 1PX 0.16702 -0.23323 0.24952 0.15280 -0.04673 30 1PY 0.04582 -0.13396 -0.15435 -0.10344 0.08022 31 1PZ -0.12723 0.14152 -0.08639 0.33833 0.00442 32 11 C 1S 0.01727 -0.00142 0.01593 -0.01337 -0.00930 33 1PX -0.10836 0.12970 -0.02293 0.20156 -0.13640 34 1PY -0.18823 0.09053 0.09145 -0.21111 0.05940 35 1PZ 0.04797 0.06938 0.22786 0.19852 -0.23388 36 12 H 1S -0.06539 -0.11498 -0.06103 0.11501 0.16485 37 13 H 1S -0.14484 0.08499 0.05511 0.01552 -0.00263 38 14 H 1S 0.05765 -0.05638 -0.17181 0.06773 0.05885 39 15 O 1S -0.11059 -0.04395 0.03369 0.02734 -0.01172 40 1PX 0.50942 0.26486 -0.19769 0.22667 0.03368 41 1PY -0.18981 0.09724 0.25274 0.03796 0.20438 42 1PZ 0.20150 0.35887 0.24583 -0.03825 0.48576 43 16 O 1S 0.04103 0.12000 0.00128 -0.06701 -0.04891 44 1PX -0.08122 0.07271 0.06858 0.10257 -0.07231 45 1PY -0.12461 0.13119 0.08978 0.00189 0.18110 46 1PZ 0.00828 -0.31282 0.17699 0.19527 0.30963 47 17 S 1S -0.16103 -0.06852 0.06265 0.07467 -0.03755 48 1PX 0.28650 0.15450 -0.05599 0.08483 0.01017 49 1PY 0.16793 0.18134 -0.00175 -0.06511 -0.01155 50 1PZ -0.07228 0.14452 0.12040 0.03487 -0.06475 51 1D 0 -0.02584 -0.01805 -0.06718 -0.00584 -0.12598 52 1D+1 -0.03784 -0.02474 0.00184 -0.03056 -0.06958 53 1D-1 -0.02385 0.01446 0.05238 0.00827 0.06961 54 1D+2 -0.04292 -0.02078 -0.01756 0.00501 -0.09643 55 1D-2 0.08414 0.04026 -0.05429 0.02449 -0.04808 56 18 H 1S -0.14691 0.10960 0.07999 -0.03877 -0.05444 57 19 H 1S 0.14736 -0.20864 0.17363 -0.04519 -0.03213 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.00340 -0.00329 -0.02825 -0.00854 0.00753 2 1PX -0.08138 0.51001 -0.02827 0.04659 0.29205 3 1PY -0.06430 0.10213 -0.06121 -0.04330 0.09376 4 1PZ 0.04266 0.20170 0.05178 0.04029 0.09927 5 2 C 1S 0.00193 -0.00431 -0.02990 0.10676 -0.01080 6 1PX -0.01509 -0.12822 0.04929 -0.27273 0.02825 7 1PY 0.07404 -0.02075 0.05694 -0.02305 0.01047 8 1PZ -0.07646 -0.06722 -0.01339 -0.27827 0.04276 9 3 C 1S 0.03594 -0.03204 0.00657 -0.03024 -0.06112 10 1PX 0.00532 0.04866 0.15671 0.13992 -0.01245 11 1PY -0.09484 0.05849 -0.17645 -0.03615 0.10069 12 1PZ -0.03311 -0.12840 0.31364 0.07122 -0.15021 13 4 C 1S -0.08120 -0.03719 0.00091 -0.00930 0.03519 14 1PX 0.20288 0.05909 -0.17320 -0.03744 -0.16282 15 1PY 0.19447 0.11191 0.15411 0.04294 0.06469 16 1PZ 0.10861 0.01387 -0.28306 -0.05791 -0.19329 17 5 C 1S -0.00622 -0.02407 0.01472 -0.01606 0.05590 18 1PX -0.11180 -0.08329 -0.04300 0.10363 -0.20101 19 1PY -0.21582 -0.03844 0.01187 -0.06565 0.07196 20 1PZ 0.08349 0.03777 0.07855 0.01547 -0.08414 21 6 C 1S 0.05622 0.01975 0.04228 -0.02385 0.02118 22 1PX -0.03644 0.56567 -0.02138 0.14580 -0.23626 23 1PY 0.10897 0.14982 0.04176 0.03051 -0.04399 24 1PZ -0.22070 0.12496 -0.12742 0.07506 -0.10515 25 7 H 1S 0.03631 0.03322 -0.01230 0.01255 0.00140 26 8 H 1S 0.07611 0.02737 0.05029 0.03024 0.00001 27 9 H 1S 0.00805 -0.01209 -0.00816 -0.02748 0.02875 28 10 C 1S -0.02021 0.00662 -0.00343 0.01734 0.01243 29 1PX 0.03100 -0.09697 0.27816 0.10240 0.10935 30 1PY 0.06048 0.03834 -0.21368 -0.13896 -0.11689 31 1PZ 0.04091 -0.04687 0.37305 0.20820 0.17040 32 11 C 1S 0.02207 0.00874 0.00686 -0.00822 0.00194 33 1PX -0.03837 -0.03412 -0.25816 -0.06720 0.18185 34 1PY -0.15301 -0.04460 0.21497 0.07415 -0.16114 35 1PZ 0.06708 -0.01899 -0.35703 -0.11968 0.26340 36 12 H 1S 0.05485 -0.03837 -0.06181 0.06347 -0.05087 37 13 H 1S -0.10611 -0.02296 -0.04005 -0.01195 0.01229 38 14 H 1S 0.06417 0.03481 -0.00050 0.00031 -0.00429 39 15 O 1S -0.00138 0.03634 0.02092 -0.02103 -0.04712 40 1PX -0.30084 0.03289 0.16679 -0.38527 -0.17497 41 1PY 0.16913 0.02263 0.10394 -0.26087 0.21949 42 1PZ 0.03489 -0.34597 -0.08989 -0.00311 0.04082 43 16 O 1S -0.00415 -0.00308 -0.00180 0.05035 -0.14403 44 1PX 0.32347 0.16286 0.00742 -0.14348 -0.11807 45 1PY 0.57468 -0.10188 -0.04551 0.02405 -0.21140 46 1PZ -0.29843 -0.06973 -0.23662 0.21676 -0.23326 47 17 S 1S -0.01057 0.17355 0.16200 -0.35185 0.10829 48 1PX 0.03099 -0.03524 -0.09402 0.40800 0.37961 49 1PY 0.05590 -0.05071 -0.04475 0.17273 -0.05477 50 1PZ -0.01345 0.12735 0.08073 0.01676 -0.29678 51 1D 0 0.01338 0.07321 0.02514 0.03859 0.00122 52 1D+1 0.00066 0.02467 -0.01852 0.10879 0.08260 53 1D-1 0.06020 -0.00959 0.02078 -0.05798 0.06508 54 1D+2 0.05116 0.09465 0.05524 -0.08111 0.02507 55 1D-2 -0.07361 0.03582 0.06568 -0.13023 0.00385 56 18 H 1S -0.11512 -0.05135 -0.00286 0.00247 0.00660 57 19 H 1S 0.00418 -0.04718 0.01578 -0.03084 -0.01707 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 -0.02826 0.01402 -0.03587 0.06091 -0.03036 2 1PX 0.23253 0.33565 0.40180 0.07854 -0.03256 3 1PY 0.01005 0.08681 0.05033 0.11514 -0.06108 4 1PZ 0.09577 0.10613 0.15221 -0.00196 -0.00436 5 2 C 1S -0.07968 -0.04857 0.17353 0.08370 0.08322 6 1PX 0.15584 0.08161 -0.25900 -0.13892 -0.11845 7 1PY -0.00480 -0.00171 -0.02964 0.01203 -0.03632 8 1PZ 0.17854 0.07086 -0.30789 -0.18403 -0.12817 9 3 C 1S -0.03669 -0.00608 -0.01963 -0.02239 0.00395 10 1PX 0.21862 -0.04984 0.06705 -0.04090 0.27099 11 1PY -0.12217 0.06272 -0.04364 0.06087 -0.24688 12 1PZ 0.22001 -0.12304 0.05748 -0.12062 0.42312 13 4 C 1S 0.03710 0.01929 0.00745 0.01801 -0.01295 14 1PX 0.10489 -0.12784 0.06644 0.09927 -0.21258 15 1PY -0.16759 0.07331 -0.08985 -0.13138 0.20339 16 1PZ 0.19774 -0.17026 0.11040 0.16659 -0.32095 17 5 C 1S -0.01493 -0.04686 0.05235 0.00589 0.03476 18 1PX 0.01721 0.12570 -0.13304 -0.00253 -0.09282 19 1PY -0.02846 -0.05496 0.04440 -0.03197 0.06130 20 1PZ 0.02748 0.04903 -0.05045 0.03657 -0.06768 21 6 C 1S -0.01878 0.01181 -0.01308 -0.03426 0.02635 22 1PX -0.31040 -0.35885 -0.30670 -0.11759 0.07869 23 1PY -0.07515 -0.07118 -0.07450 -0.03536 0.02488 24 1PZ -0.06586 -0.13477 -0.09464 0.03293 -0.03325 25 7 H 1S 0.00505 0.00208 0.00512 0.00375 0.00323 26 8 H 1S -0.01439 -0.01030 0.04215 -0.01042 0.03201 27 9 H 1S -0.00331 -0.04308 0.01389 -0.01803 -0.01176 28 10 C 1S -0.00312 0.00027 0.02098 0.01366 0.00186 29 1PX -0.21974 0.08316 -0.06164 0.05288 -0.21989 30 1PY 0.18602 -0.06859 0.01534 -0.06749 0.17887 31 1PZ -0.32107 0.12278 -0.07521 0.08657 -0.31813 32 11 C 1S -0.01167 -0.00965 0.00281 -0.00516 0.00898 33 1PX -0.16589 0.12951 -0.07639 -0.09767 0.15536 34 1PY 0.16306 -0.10344 0.06442 0.09195 -0.14773 35 1PZ -0.27463 0.17030 -0.10612 -0.15413 0.24917 36 12 H 1S -0.01582 0.05528 0.00140 0.01792 0.02270 37 13 H 1S -0.00588 -0.01199 0.00878 0.02052 -0.00468 38 14 H 1S -0.00120 -0.00491 -0.00094 -0.00129 -0.00132 39 15 O 1S -0.03325 0.01175 0.09348 -0.15874 -0.04905 40 1PX -0.14173 0.08110 0.09809 0.11451 0.07351 41 1PY 0.07264 -0.17362 -0.15518 0.27600 0.06053 42 1PZ -0.13115 -0.18178 0.23145 -0.12875 -0.03699 43 16 O 1S -0.00013 0.13151 -0.05959 0.04601 -0.00678 44 1PX -0.00225 -0.07533 -0.02923 -0.03246 -0.14367 45 1PY -0.07827 0.21989 0.10830 0.01317 0.05460 46 1PZ -0.06154 0.15418 -0.08352 0.17435 0.04147 47 17 S 1S 0.11999 -0.05624 -0.17070 0.02720 -0.03875 48 1PX 0.37494 -0.18300 -0.28992 -0.22671 -0.13367 49 1PY 0.14528 0.27404 -0.37595 0.50137 0.20657 50 1PZ 0.14767 0.47244 -0.11938 -0.40690 -0.11402 51 1D 0 0.03313 0.02558 -0.00653 0.02091 0.03753 52 1D+1 0.00040 -0.11687 0.06178 0.04022 0.02321 53 1D-1 0.02377 0.00654 -0.10291 0.27883 0.12169 54 1D+2 0.02121 -0.00254 -0.09275 0.22017 0.05559 55 1D-2 -0.05041 -0.05662 0.07531 -0.02962 -0.03274 56 18 H 1S 0.01239 0.00838 0.00325 0.00744 -0.00491 57 19 H 1S -0.00692 -0.00568 -0.00921 -0.00994 0.00402 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S 0.12856 -0.00389 -0.11283 0.07701 0.15384 2 1PX -0.03741 0.07497 0.00155 -0.11528 -0.00819 3 1PY 0.26922 -0.08274 -0.15659 0.16929 0.34384 4 1PZ -0.14217 -0.00396 0.13668 -0.02965 -0.02400 5 2 C 1S 0.01272 0.09242 0.16619 0.08282 -0.17154 6 1PX 0.27294 0.06874 0.08691 0.29834 -0.19538 7 1PY 0.35654 -0.04692 -0.17891 0.22016 0.31049 8 1PZ -0.24586 -0.08216 0.03648 -0.20872 -0.01001 9 3 C 1S -0.15732 0.01036 -0.08577 -0.17955 -0.12838 10 1PX 0.31863 0.17972 0.02237 0.33905 -0.21055 11 1PY 0.11852 -0.09460 0.11968 0.01973 0.19390 12 1PZ -0.09923 -0.08329 0.03590 -0.15845 0.36932 13 4 C 1S -0.10671 -0.01365 -0.16740 0.11744 0.24682 14 1PX 0.22269 -0.03980 0.14880 -0.15748 -0.22672 15 1PY 0.22707 -0.04157 0.40628 -0.22504 0.24379 16 1PZ 0.04318 -0.22540 0.06122 -0.10565 0.18510 17 5 C 1S 0.04437 -0.23291 0.40810 0.06765 -0.10982 18 1PX 0.21401 0.52597 0.17946 -0.31020 0.10583 19 1PY 0.35603 -0.25547 0.18673 -0.31440 -0.13050 20 1PZ -0.21275 0.15345 0.40127 0.27937 0.16718 21 6 C 1S 0.08453 0.01662 -0.18043 -0.16229 -0.01527 22 1PX 0.01877 -0.08716 -0.14977 -0.00950 -0.09690 23 1PY 0.09828 -0.06173 -0.10915 -0.05046 0.04198 24 1PZ -0.20758 -0.10489 0.33899 0.35699 0.10157 25 7 H 1S 0.03744 0.05137 -0.01288 0.05760 -0.14451 26 8 H 1S 0.10844 0.02648 -0.09707 -0.05647 -0.06403 27 9 H 1S 0.01263 0.08999 -0.00459 0.04251 -0.19331 28 10 C 1S -0.04350 0.00438 -0.01600 0.02910 -0.00592 29 1PX 0.05241 -0.00959 0.02880 0.01250 -0.05705 30 1PY 0.07619 -0.00050 0.03847 -0.02152 0.06987 31 1PZ -0.01629 -0.04695 0.01231 -0.05215 0.02383 32 11 C 1S -0.05153 -0.04351 0.03096 -0.01015 -0.00687 33 1PX 0.07533 0.10323 0.01091 0.01418 -0.01964 34 1PY 0.04880 -0.04968 0.04214 -0.04372 0.01478 35 1PZ -0.04944 0.02035 0.05820 0.00184 0.07657 36 12 H 1S 0.01176 -0.11766 0.01487 0.00960 0.08994 37 13 H 1S 0.12805 -0.08020 -0.00558 0.01758 0.06730 38 14 H 1S 0.04494 -0.04401 0.08804 -0.04243 0.11410 39 15 O 1S 0.00761 -0.00622 -0.00474 0.01856 0.00579 40 1PX -0.00442 -0.00561 0.00373 -0.00190 -0.02461 41 1PY -0.02312 0.06980 0.01809 -0.04215 0.01366 42 1PZ -0.01318 0.06803 0.01597 0.00442 0.02532 43 16 O 1S -0.00271 0.11393 0.02646 -0.01237 0.03428 44 1PX -0.05521 0.41945 0.00040 -0.01624 0.15708 45 1PY -0.03958 -0.16191 -0.03853 0.08529 -0.04835 46 1PZ 0.02122 0.17415 -0.04092 -0.07027 0.03695 47 17 S 1S -0.00562 0.05722 0.00911 -0.01846 0.01771 48 1PX -0.00963 0.00624 -0.00584 -0.03201 0.03657 49 1PY -0.01596 -0.12831 0.00343 -0.03440 -0.07937 50 1PZ 0.03373 -0.19582 -0.03085 0.06340 -0.04851 51 1D 0 -0.04738 -0.04750 0.01911 -0.02861 0.00359 52 1D+1 0.01036 0.12049 0.04409 -0.02959 0.03305 53 1D-1 0.01356 -0.12341 -0.02701 -0.00344 -0.04875 54 1D+2 -0.02182 0.11379 0.04007 -0.00247 0.01184 55 1D-2 0.02816 0.09010 0.02322 0.02448 0.07230 56 18 H 1S -0.08582 0.02886 -0.13682 0.07012 -0.01526 57 19 H 1S -0.09092 -0.04302 -0.02508 -0.10326 0.09457 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 0.11868 -0.40278 0.05563 -0.38238 -0.08614 2 1PX -0.02907 -0.13616 0.09289 0.02034 -0.05646 3 1PY 0.32822 0.18462 0.00221 0.17314 0.11178 4 1PZ 0.02982 0.23832 -0.22754 -0.17568 0.10106 5 2 C 1S -0.26956 0.11249 -0.34003 -0.00470 -0.13817 6 1PX -0.26759 0.03136 0.05498 0.01733 0.01561 7 1PY 0.21647 -0.05320 -0.16860 -0.05708 -0.10506 8 1PZ 0.03813 0.07377 -0.21582 -0.00250 -0.12230 9 3 C 1S 0.41283 -0.02616 -0.04387 0.00997 -0.20208 10 1PX -0.03191 0.02711 -0.08765 0.02018 -0.19363 11 1PY -0.31285 -0.05798 -0.08756 0.06011 -0.21211 12 1PZ -0.08512 -0.06914 0.02487 0.00492 0.02142 13 4 C 1S -0.33719 -0.02967 -0.16514 -0.13242 0.28925 14 1PX 0.16793 0.00959 -0.12680 -0.17924 0.27653 15 1PY -0.12129 -0.06555 0.00573 0.01069 0.08471 16 1PZ -0.23701 -0.04431 0.07059 0.11687 -0.14836 17 5 C 1S 0.18905 -0.29180 -0.11817 0.14619 0.07559 18 1PX 0.08495 -0.05375 -0.03179 0.11242 0.01398 19 1PY 0.04430 0.21974 0.14642 -0.19480 -0.10028 20 1PZ 0.12137 0.13891 0.20027 -0.12670 -0.03933 21 6 C 1S -0.03778 0.31212 -0.24016 0.09551 0.03576 22 1PX -0.11051 -0.12833 0.01336 -0.10042 -0.06235 23 1PY 0.06578 0.33123 -0.02518 0.15912 0.16645 24 1PZ 0.18138 0.16328 -0.07587 0.17992 0.09516 25 7 H 1S 0.09202 0.04459 0.00444 -0.02653 -0.02502 26 8 H 1S -0.10503 0.09972 0.17510 0.45378 -0.02303 27 9 H 1S -0.06107 -0.09973 0.52424 0.03483 0.22874 28 10 C 1S -0.07985 0.03264 0.02678 -0.01776 0.13261 29 1PX 0.01918 0.00051 -0.07248 0.01563 -0.20587 30 1PY 0.04171 -0.05744 -0.09911 0.04649 -0.25419 31 1PZ -0.02226 -0.02930 -0.01517 0.02317 -0.01600 32 11 C 1S 0.06978 -0.01045 0.09764 0.09205 -0.16280 33 1PX -0.01996 -0.00673 -0.17943 -0.20126 0.36754 34 1PY -0.05370 -0.02123 -0.01183 -0.01206 0.10841 35 1PZ 0.00258 -0.00780 0.11777 0.12971 -0.17327 36 12 H 1S -0.08654 0.47498 0.29956 -0.31762 -0.13514 37 13 H 1S 0.10953 0.03687 0.18619 0.04845 0.11304 38 14 H 1S -0.12337 -0.03247 0.03653 0.07054 -0.00406 39 15 O 1S 0.00343 -0.00171 -0.00406 -0.00808 -0.00319 40 1PX -0.02292 -0.00613 -0.01983 0.07466 0.01914 41 1PY -0.00002 0.01691 0.00817 0.00420 -0.01409 42 1PZ 0.00027 0.02445 -0.00643 -0.04444 -0.04843 43 16 O 1S 0.00356 0.00699 0.00645 0.00234 -0.00501 44 1PX 0.00458 0.03198 0.01078 0.03806 0.01861 45 1PY -0.02253 -0.02336 -0.02460 -0.01911 -0.01338 46 1PZ -0.02201 0.02156 -0.01693 -0.02821 -0.03600 47 17 S 1S 0.00443 0.00450 0.00036 0.02000 0.00552 48 1PX 0.04132 0.00287 0.02209 -0.02459 0.00009 49 1PY -0.02745 -0.00318 0.01332 0.00082 0.00051 50 1PZ 0.00286 -0.02138 0.00914 -0.00365 0.00810 51 1D 0 0.02091 0.02859 -0.07600 -0.07259 -0.18683 52 1D+1 -0.02226 0.05842 -0.04426 0.08821 -0.06454 53 1D-1 0.00406 -0.07648 -0.08187 0.07008 0.06671 54 1D+2 -0.03467 0.09194 0.09975 -0.19785 -0.10213 55 1D-2 0.03782 0.05925 0.02288 -0.31727 -0.14761 56 18 H 1S 0.00533 0.03764 0.02826 0.04625 -0.17590 57 19 H 1S 0.03572 -0.03184 0.06918 -0.00640 0.15665 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 -0.02859 -0.16845 0.12183 -0.01295 0.01041 2 1PX 0.06930 0.13874 0.05864 -0.05203 0.01900 3 1PY -0.02156 -0.03191 -0.10522 -0.03729 -0.17093 4 1PZ -0.16718 -0.40660 -0.13363 0.12583 0.05889 5 2 C 1S -0.08599 0.10647 0.10758 -0.02281 0.17115 6 1PX -0.00474 -0.08760 -0.00325 0.09769 -0.03743 7 1PY -0.04780 0.09782 0.20456 -0.03566 -0.01194 8 1PZ 0.01947 0.15762 0.16239 0.02007 0.05451 9 3 C 1S 0.25961 -0.04846 -0.21392 -0.07009 -0.01158 10 1PX 0.06744 -0.05787 -0.09511 -0.01783 0.05493 11 1PY 0.24279 -0.09989 -0.26678 -0.01610 0.05968 12 1PZ 0.07642 -0.02557 -0.10735 -0.01986 -0.00238 13 4 C 1S 0.22207 0.08485 -0.08104 -0.00175 -0.00154 14 1PX 0.19208 0.11736 -0.01593 -0.04568 -0.01048 15 1PY -0.02094 0.01460 0.00330 0.00675 0.06590 16 1PZ -0.15212 -0.07779 0.00265 0.04148 0.03275 17 5 C 1S -0.05874 0.06438 -0.06132 0.08654 -0.01814 18 1PX -0.09663 -0.04562 0.00207 0.02191 0.03621 19 1PY 0.02948 -0.02226 0.08445 -0.13123 -0.01184 20 1PZ 0.14980 0.06690 0.12129 -0.15959 0.04096 21 6 C 1S -0.12950 -0.16102 -0.17493 -0.13658 -0.27379 22 1PX 0.01090 0.01456 0.04272 -0.04235 -0.02993 23 1PY -0.02650 -0.07032 -0.07193 0.33402 0.29041 24 1PZ 0.00409 0.03089 -0.10046 -0.05582 -0.11726 25 7 H 1S -0.13045 0.01196 0.16470 0.00476 -0.08683 26 8 H 1S 0.16809 0.48507 0.02380 -0.11172 -0.07240 27 9 H 1S 0.07772 -0.25180 -0.28159 0.05442 -0.14502 28 10 C 1S -0.15229 0.05675 0.13146 0.02433 -0.01106 29 1PX 0.10231 -0.05462 -0.08862 -0.03032 -0.04866 30 1PY 0.31197 -0.09237 -0.32594 -0.05568 0.06181 31 1PZ 0.12374 -0.01547 -0.12484 -0.00412 0.06839 32 11 C 1S -0.11133 -0.03601 0.02665 -0.00194 0.00286 33 1PX 0.25779 0.14584 -0.04210 -0.04764 -0.07036 34 1PY -0.06197 0.01504 0.03447 0.00074 -0.30682 35 1PZ -0.20518 -0.08615 0.05188 0.03050 -0.13396 36 12 H 1S 0.16378 -0.00388 0.14530 -0.21581 0.01038 37 13 H 1S 0.06922 0.04973 0.08002 0.40555 0.46932 38 14 H 1S -0.16580 -0.05498 0.04369 0.04011 -0.26992 39 15 O 1S -0.00700 0.00727 -0.00749 0.00935 -0.00356 40 1PX 0.09516 -0.10753 0.11287 0.00270 -0.01436 41 1PY 0.03894 -0.00574 0.02777 0.03409 -0.02742 42 1PZ 0.02459 0.04455 -0.01319 0.12923 -0.07141 43 16 O 1S -0.00326 0.00303 0.00026 0.01262 -0.00109 44 1PX 0.02199 -0.04364 0.05758 -0.08090 0.05096 45 1PY 0.00794 0.02822 -0.02237 0.07290 -0.03196 46 1PZ -0.02471 0.02771 -0.02978 0.07232 -0.03315 47 17 S 1S 0.02124 -0.02358 0.03662 -0.02046 0.00608 48 1PX -0.03085 0.04208 -0.03920 -0.01588 0.00464 49 1PY -0.00337 0.01148 -0.02193 0.01498 -0.00549 50 1PZ -0.00762 -0.00082 -0.00605 0.02291 -0.01906 51 1D 0 0.25706 0.09185 0.13749 0.58079 -0.38306 52 1D+1 0.28819 -0.26219 0.37251 0.13307 -0.11125 53 1D-1 -0.07721 -0.03834 0.02049 -0.23727 0.14523 54 1D+2 -0.09237 0.20458 -0.24711 0.28798 -0.12266 55 1D-2 -0.31078 0.38899 -0.35160 0.07028 0.02328 56 18 H 1S 0.00636 -0.06438 -0.03124 0.02332 0.28103 57 19 H 1S 0.00662 0.02712 0.00490 0.01770 0.04800 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S -0.00258 0.00078 -0.01589 -0.03748 -0.01604 2 1PX 0.02306 0.00774 0.00853 -0.01429 -0.00064 3 1PY -0.09002 -0.04281 0.02635 0.00622 0.00863 4 1PZ 0.01488 -0.00793 -0.01488 0.00690 -0.03250 5 2 C 1S 0.03952 0.07008 -0.06555 -0.07637 -0.05982 6 1PX -0.08175 0.01269 -0.04276 0.06469 0.00949 7 1PY -0.03782 0.01442 -0.04776 -0.09729 0.00100 8 1PZ 0.04228 0.02433 -0.02540 -0.01952 0.09695 9 3 C 1S 0.15734 0.09447 0.00553 -0.00626 0.03272 10 1PX 0.00808 0.13284 -0.11160 -0.02730 -0.01526 11 1PY 0.08047 -0.00201 0.10536 0.01676 0.04679 12 1PZ 0.04371 -0.09580 0.13922 0.01280 0.03185 13 4 C 1S 0.04333 -0.02002 0.13365 0.01707 0.03106 14 1PX -0.04476 0.10849 0.11170 -0.01263 -0.00398 15 1PY -0.15150 -0.09999 0.11245 0.00822 -0.00749 16 1PZ -0.07287 -0.13656 -0.01148 0.00848 0.01483 17 5 C 1S -0.09310 -0.01586 0.03789 -0.01960 0.07523 18 1PX -0.04086 -0.03148 0.00593 0.02054 -0.07346 19 1PY -0.07070 0.01593 -0.00033 -0.02659 -0.03620 20 1PZ 0.03649 0.04188 0.00764 0.00619 -0.07705 21 6 C 1S -0.17216 -0.04794 0.00816 0.00703 0.00079 22 1PX -0.01316 0.00480 -0.00794 -0.01031 0.00965 23 1PY 0.19132 0.01841 -0.01201 0.03180 0.00167 24 1PZ -0.07575 -0.01259 0.02713 0.01220 0.01427 25 7 H 1S 0.13605 -0.11591 0.54724 0.01857 0.14069 26 8 H 1S -0.01799 0.00234 0.02537 0.01516 0.03242 27 9 H 1S -0.04947 -0.06092 0.05148 0.11763 -0.01430 28 10 C 1S 0.00099 -0.18422 -0.23623 0.00233 -0.13991 29 1PX 0.29487 -0.25640 0.27314 0.02587 0.00874 30 1PY 0.11082 0.05006 -0.18874 -0.00786 -0.04846 31 1PZ -0.13732 0.20866 -0.29176 -0.01754 -0.03129 32 11 C 1S 0.03006 -0.42349 -0.33730 0.01478 0.03894 33 1PX 0.11644 -0.12983 -0.07395 0.00921 0.03594 34 1PY 0.39960 0.16212 -0.16428 -0.00630 0.01536 35 1PZ 0.16693 0.19307 -0.04311 -0.00902 -0.02038 36 12 H 1S 0.03940 0.02750 -0.02793 0.00066 -0.06934 37 13 H 1S 0.29733 0.04905 -0.01795 0.01871 -0.00095 38 14 H 1S 0.30902 0.53180 0.12103 -0.02072 -0.03270 39 15 O 1S -0.00298 0.00005 -0.00126 -0.00511 0.00484 40 1PX -0.00818 -0.00496 -0.00568 -0.05632 0.01972 41 1PY -0.00908 -0.00576 0.00475 -0.01628 -0.03802 42 1PZ -0.03414 -0.01030 0.00342 -0.05705 -0.03459 43 16 O 1S -0.00288 -0.00184 -0.00283 0.01497 0.01350 44 1PX 0.04289 0.00413 0.00091 0.05263 -0.12011 45 1PY -0.01519 0.00495 -0.01146 0.04940 0.13477 46 1PZ -0.01753 -0.00512 -0.00630 0.05035 0.00898 47 17 S 1S 0.00435 0.00028 -0.00023 0.00519 -0.01852 48 1PX 0.00692 -0.00199 0.00719 -0.00425 -0.00576 49 1PY -0.00486 0.00054 -0.00228 0.03606 0.06203 50 1PZ -0.01782 -0.00046 -0.00940 0.03308 0.10414 51 1D 0 -0.18306 -0.03944 0.03562 0.24172 -0.47478 52 1D+1 -0.09408 0.02498 -0.09585 0.30059 0.66808 53 1D-1 0.06491 0.04299 -0.00257 0.42835 -0.16265 54 1D+2 -0.06188 -0.03947 -0.00553 -0.52266 0.30822 55 1D-2 -0.00748 0.05236 -0.03294 0.57781 0.22717 56 18 H 1S -0.38149 0.20879 0.38816 -0.00817 -0.05956 57 19 H 1S -0.31396 0.38571 -0.14383 -0.02469 0.09206 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S 0.00937 -0.00224 2 1PX 0.00267 -0.00189 3 1PY 0.02587 0.00382 4 1PZ -0.02666 -0.01066 5 2 C 1S -0.07369 -0.03948 6 1PX -0.02610 0.02423 7 1PY 0.01267 -0.00177 8 1PZ 0.03222 0.04143 9 3 C 1S -0.02691 0.00654 10 1PX -0.12059 -0.00980 11 1PY -0.17716 0.00119 12 1PZ -0.01583 0.00064 13 4 C 1S 0.01064 -0.00210 14 1PX 0.12367 0.00008 15 1PY 0.03510 0.00226 16 1PZ -0.06154 -0.00324 17 5 C 1S 0.05209 -0.02746 18 1PX -0.00780 0.03131 19 1PY 0.02087 0.00338 20 1PZ -0.00421 0.02847 21 6 C 1S 0.00183 -0.00402 22 1PX 0.00248 -0.00171 23 1PY -0.02700 -0.00297 24 1PZ 0.01704 0.00071 25 7 H 1S -0.36974 0.00160 26 8 H 1S 0.01487 0.00618 27 9 H 1S 0.03153 0.00675 28 10 C 1S 0.50614 -0.00074 29 1PX 0.12819 0.00313 30 1PY 0.15226 0.00044 31 1PZ -0.01069 -0.00127 32 11 C 1S -0.27161 -0.00066 33 1PX -0.08485 0.00028 34 1PY -0.06367 0.00002 35 1PZ 0.02227 0.00079 36 12 H 1S -0.02542 0.01386 37 13 H 1S -0.02271 0.00010 38 14 H 1S 0.16717 0.00017 39 15 O 1S 0.00078 0.13330 40 1PX 0.00636 -0.00681 41 1PY -0.00608 -0.30373 42 1PZ -0.00689 0.16191 43 16 O 1S 0.00293 -0.01706 44 1PX -0.03537 0.05648 45 1PY 0.03008 -0.08043 46 1PZ -0.00099 -0.02621 47 17 S 1S -0.00298 -0.06903 48 1PX 0.00292 0.04033 49 1PY 0.01648 -0.22335 50 1PZ 0.02918 0.10471 51 1D 0 -0.08907 0.07371 52 1D+1 0.16759 0.08502 53 1D-1 -0.04601 0.71639 54 1D+2 0.06923 0.47441 55 1D-2 0.04520 -0.16689 56 18 H 1S 0.29070 0.00036 57 19 H 1S -0.48813 -0.00164 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX -0.02595 0.99174 3 1PY -0.01528 0.00323 0.94888 4 1PZ 0.07203 -0.02382 -0.00449 1.04550 5 2 C 1S 0.23649 -0.04854 0.41053 -0.17193 1.13437 6 1PX 0.03825 0.18107 0.07715 0.02250 -0.06424 7 1PY -0.43480 0.07854 -0.59011 0.25333 0.03827 8 1PZ 0.17208 0.03882 0.29128 0.00312 -0.01726 9 3 C 1S -0.00144 0.00856 0.00096 0.00771 0.23762 10 1PX 0.00041 -0.00687 0.00744 -0.01643 -0.37884 11 1PY -0.00247 -0.03095 -0.01129 0.00238 -0.11128 12 1PZ 0.00412 0.02132 0.01337 -0.00036 0.17446 13 4 C 1S -0.01524 -0.04212 -0.01463 -0.00537 -0.01489 14 1PX 0.00748 0.04169 0.00607 0.00965 0.00568 15 1PY 0.00454 0.05758 0.01065 0.01544 -0.01755 16 1PZ -0.00964 0.00617 -0.01345 0.00514 -0.01281 17 5 C 1S 0.00155 -0.01792 -0.00453 0.00184 -0.03820 18 1PX -0.00325 0.01594 -0.00123 0.01247 0.02457 19 1PY -0.00269 -0.01593 -0.00101 -0.02565 -0.01273 20 1PZ -0.00649 -0.00475 0.02133 0.02002 -0.00723 21 6 C 1S 0.31990 0.18839 -0.34964 -0.31519 -0.00258 22 1PX -0.18722 0.74420 0.34272 0.40985 0.01458 23 1PY 0.34617 0.33998 -0.18490 -0.24481 -0.00966 24 1PZ 0.32021 0.41168 -0.29110 -0.08288 0.00294 25 7 H 1S 0.00224 0.00004 0.00303 -0.00237 -0.01969 26 8 H 1S 0.58186 -0.22751 -0.13356 0.74384 -0.01811 27 9 H 1S -0.00379 0.00382 0.00283 0.00489 0.53717 28 10 C 1S 0.01429 -0.01023 0.01857 -0.01299 -0.01576 29 1PX -0.03192 0.00331 -0.04800 0.01933 0.03413 30 1PY 0.00481 0.02288 0.01429 0.00526 0.00247 31 1PZ -0.03547 -0.01522 -0.05988 0.01624 -0.00601 32 11 C 1S 0.00347 0.00581 0.00357 0.00017 0.01759 33 1PX -0.00721 -0.03094 -0.01018 -0.00691 -0.02146 34 1PY 0.00150 0.01320 0.00390 0.00420 0.00260 35 1PZ 0.00116 -0.02452 -0.00619 -0.01011 0.01308 36 12 H 1S 0.03602 0.02281 -0.02902 -0.02834 0.01299 37 13 H 1S -0.01641 -0.00951 0.00245 0.01247 0.04376 38 14 H 1S -0.00126 0.00434 -0.00060 0.00193 -0.00842 39 15 O 1S 0.00987 -0.01047 0.01018 -0.01196 0.00809 40 1PX 0.00093 0.02425 0.01653 0.00771 -0.09586 41 1PY -0.01764 0.01576 -0.02160 0.01708 -0.02863 42 1PZ 0.02406 -0.01200 0.02943 -0.02281 -0.09199 43 16 O 1S -0.00546 0.01822 0.00304 0.01283 0.01393 44 1PX -0.00497 0.07079 0.02518 0.03168 -0.01369 45 1PY 0.00100 -0.03237 0.00208 -0.01095 -0.02383 46 1PZ -0.02476 0.07899 0.00357 0.04029 -0.02149 47 17 S 1S -0.00781 0.03394 -0.00066 0.01808 0.06620 48 1PX 0.00681 -0.02672 -0.01769 -0.00825 0.26113 49 1PY -0.02456 0.02322 -0.02536 0.03910 0.05931 50 1PZ 0.00844 -0.01312 0.00581 -0.00472 0.26282 51 1D 0 -0.00105 -0.01367 -0.00183 -0.00257 0.06093 52 1D+1 -0.00001 -0.01453 -0.00363 -0.00835 0.08327 53 1D-1 -0.01751 0.01077 -0.02716 0.01852 -0.01310 54 1D+2 -0.00967 0.01267 -0.00735 0.01353 0.02206 55 1D-2 -0.00535 0.00572 -0.00623 0.00689 -0.02220 56 18 H 1S -0.00121 -0.01192 -0.00268 -0.00299 0.00498 57 19 H 1S -0.00349 0.00616 -0.00402 0.00533 0.05277 6 7 8 9 10 6 1PX 1.08974 7 1PY -0.01680 1.06049 8 1PZ 0.02610 0.05201 1.13005 9 3 C 1S 0.41779 0.12985 -0.18728 1.08586 10 1PX -0.47874 -0.20471 0.29988 0.00739 0.92592 11 1PY -0.19962 0.03337 0.05189 -0.00488 -0.00833 12 1PZ 0.32756 0.07800 0.00435 -0.00911 0.02574 13 4 C 1S -0.02663 -0.00128 0.01866 0.27932 0.17068 14 1PX 0.01128 0.01111 -0.00269 -0.16003 0.04113 15 1PY -0.02783 0.00239 0.03107 0.32445 0.17076 16 1PZ -0.02915 -0.00617 0.01404 0.30263 0.23316 17 5 C 1S 0.01040 0.01905 0.02172 -0.00991 -0.01030 18 1PX -0.07105 -0.01127 -0.03962 -0.02218 0.00593 19 1PY 0.00577 -0.02390 0.02513 -0.01771 -0.02709 20 1PZ -0.02726 0.02836 -0.04281 -0.01004 -0.00621 21 6 C 1S -0.00259 0.01091 0.00671 -0.01416 0.00388 22 1PX -0.04842 -0.03257 -0.02851 -0.04761 0.06436 23 1PY -0.01038 0.02189 -0.02243 -0.02037 0.02079 24 1PZ -0.02164 0.01310 0.00015 -0.01163 0.03133 25 7 H 1S -0.02394 -0.00883 0.01032 -0.00770 -0.02321 26 8 H 1S -0.00111 0.02730 -0.01694 0.02521 -0.03735 27 9 H 1S -0.28842 0.54077 0.53669 0.00204 -0.00205 28 10 C 1S -0.01246 -0.01700 -0.00674 0.33657 0.22185 29 1PX 0.01566 0.01375 -0.03372 -0.23675 0.20752 30 1PY 0.03721 0.00168 0.00748 -0.46204 -0.45954 31 1PZ -0.02169 0.00450 -0.02943 -0.11374 0.23620 32 11 C 1S 0.03193 0.00851 -0.01430 -0.01074 -0.00627 33 1PX -0.03652 -0.01074 0.01365 0.01533 0.00002 34 1PY -0.00174 -0.00048 -0.00001 -0.02092 0.00115 35 1PZ 0.02559 0.00939 -0.01157 -0.01399 -0.00430 36 12 H 1S -0.00002 -0.00511 0.00084 0.03595 0.02151 37 13 H 1S 0.00880 -0.07460 0.02997 0.00664 -0.00371 38 14 H 1S -0.01351 -0.00259 0.00874 0.05440 0.03092 39 15 O 1S -0.01210 -0.01693 -0.00247 -0.00443 0.00525 40 1PX 0.10909 0.01780 0.15973 -0.01641 0.01442 41 1PY 0.03976 0.01691 0.00698 0.01950 -0.01810 42 1PZ 0.12045 -0.00541 0.12912 -0.00207 0.00339 43 16 O 1S -0.03407 0.00736 -0.01844 -0.00983 0.00928 44 1PX 0.01273 -0.01008 0.00829 -0.01245 0.02200 45 1PY 0.02828 0.01493 0.06256 -0.01483 0.01881 46 1PZ 0.02006 0.00528 0.04561 -0.02380 0.01963 47 17 S 1S -0.10733 -0.01148 -0.14577 0.01137 -0.00782 48 1PX -0.28319 -0.03824 -0.44860 0.01273 -0.02770 49 1PY -0.09082 0.07780 -0.10601 -0.00018 -0.00950 50 1PZ -0.36913 -0.04001 -0.35053 -0.01769 0.02781 51 1D 0 -0.10868 -0.00660 -0.07615 -0.01342 0.01968 52 1D+1 -0.09437 -0.01862 -0.13978 0.00294 -0.01515 53 1D-1 0.01933 0.04940 0.02001 0.00761 -0.01189 54 1D+2 -0.01043 0.00500 -0.05666 0.01243 -0.02199 55 1D-2 0.03617 0.02208 0.03610 0.00568 -0.01198 56 18 H 1S 0.00504 0.00049 -0.00485 -0.01685 -0.01096 57 19 H 1S 0.07238 0.02998 -0.02768 -0.01016 0.01443 11 12 13 14 15 11 1PY 0.95255 12 1PZ -0.00379 0.94797 13 4 C 1S -0.31958 -0.30145 1.10902 14 1PX 0.13442 0.20972 -0.02339 0.97873 15 1PY -0.22670 -0.38902 -0.01161 -0.00458 0.97778 16 1PZ -0.36643 -0.13430 0.00961 0.00789 -0.00833 17 5 C 1S 0.01058 0.00852 0.24064 -0.26260 -0.34735 18 1PX 0.02642 0.01751 0.26974 -0.16341 -0.38365 19 1PY 0.01546 0.02443 0.38218 -0.37861 -0.40473 20 1PZ 0.00190 0.00673 0.03268 -0.00497 -0.05984 21 6 C 1S 0.01032 -0.00229 -0.01073 0.00985 0.01213 22 1PX 0.02671 -0.03700 0.00017 0.00579 -0.01789 23 1PY 0.01057 -0.01104 -0.00928 0.01214 0.00635 24 1PZ -0.00058 -0.00975 0.02199 -0.02617 -0.03260 25 7 H 1S -0.00228 0.00922 0.05397 -0.02329 0.05605 26 8 H 1S -0.00739 0.00779 0.00303 -0.00070 -0.00183 27 9 H 1S 0.00590 0.01064 0.03865 -0.01967 0.03720 28 10 C 1S 0.42957 0.10600 -0.01144 0.00226 -0.01331 29 1PX -0.46123 0.23736 -0.00698 0.00413 -0.00157 30 1PY -0.26162 -0.39863 0.02213 -0.01788 0.02120 31 1PZ -0.40099 0.55771 0.01897 -0.00990 0.00632 32 11 C 1S 0.00718 0.00751 0.33601 0.42335 0.04176 33 1PX -0.01898 -0.00844 -0.44965 -0.18820 -0.23185 34 1PY 0.01630 0.00703 -0.04001 -0.22887 0.29772 35 1PZ 0.01530 0.01442 0.27462 0.62811 -0.23886 36 12 H 1S -0.03491 -0.03590 -0.01624 0.02105 0.02164 37 13 H 1S -0.00630 0.00345 0.02750 -0.02895 -0.03024 38 14 H 1S -0.05054 -0.05003 -0.00921 -0.01596 -0.01457 39 15 O 1S 0.00120 -0.00049 0.00331 -0.00318 -0.00617 40 1PX 0.00983 0.00006 0.01190 -0.01240 -0.01341 41 1PY -0.01207 0.01158 -0.01180 0.00787 0.02310 42 1PZ -0.00133 -0.00082 0.00688 -0.01015 -0.00449 43 16 O 1S 0.00638 0.00234 0.01043 0.00283 -0.02815 44 1PX -0.00064 0.01099 -0.04710 0.02907 0.05653 45 1PY 0.00701 -0.00999 -0.05067 0.02411 0.06310 46 1PZ 0.01384 0.00196 0.00135 0.00468 -0.00996 47 17 S 1S -0.01250 0.01803 -0.00842 0.00363 0.01235 48 1PX -0.00020 -0.03988 -0.02588 0.01863 0.03118 49 1PY 0.01002 -0.01240 -0.00677 0.01820 0.00495 50 1PZ 0.01026 0.00120 0.00262 0.01352 -0.02414 51 1D 0 0.00773 -0.00845 -0.00215 0.00503 -0.00016 52 1D+1 0.00135 -0.00567 -0.00087 0.00211 -0.00822 53 1D-1 -0.00389 0.00226 -0.00549 0.00302 0.01187 54 1D+2 -0.00664 0.00180 -0.00868 0.00714 0.01165 55 1D-2 -0.00145 0.00456 0.00889 -0.00825 -0.00892 56 18 H 1S 0.01565 0.01682 -0.00581 -0.00644 0.01558 57 19 H 1S -0.00903 -0.01955 -0.01609 0.00651 -0.01908 16 17 18 19 20 16 1PZ 0.98159 17 5 C 1S -0.04102 1.10019 18 1PX -0.01533 0.09158 0.81678 19 1PY -0.07589 -0.06474 0.02171 0.97643 20 1PZ 0.10856 -0.01400 -0.08202 0.07713 0.95004 21 6 C 1S 0.00424 0.23390 -0.10696 -0.15128 0.42365 22 1PX 0.02749 0.08734 0.12908 -0.05662 0.19598 23 1PY 0.02317 0.15155 -0.03961 -0.00010 0.22227 24 1PZ -0.00110 -0.41272 0.18845 0.24467 -0.56573 25 7 H 1S 0.04917 -0.00750 -0.00851 -0.01231 -0.00229 26 8 H 1S 0.00430 0.04393 -0.01326 -0.02705 0.07542 27 9 H 1S 0.03230 0.01372 -0.00247 0.00161 0.00418 28 10 C 1S -0.00976 0.01741 0.02266 0.02750 0.00434 29 1PX 0.00147 -0.01000 -0.00800 -0.01512 -0.00113 30 1PY 0.02090 -0.02095 -0.03498 -0.03114 -0.00518 31 1PZ 0.01789 -0.01034 -0.00083 -0.01191 0.00103 32 11 C 1S -0.25458 -0.01917 -0.00937 -0.00345 0.00856 33 1PX 0.62752 0.01497 0.02498 0.02294 0.00646 34 1PY -0.24496 0.03500 -0.00467 0.02056 -0.00010 35 1PZ 0.39341 -0.00845 0.02008 -0.01743 0.00054 36 12 H 1S -0.00322 0.55243 0.26439 -0.56355 -0.50950 37 13 H 1S -0.00818 -0.02252 0.01324 0.00186 -0.01858 38 14 H 1S -0.00289 -0.02087 -0.01543 -0.02245 -0.00192 39 15 O 1S 0.00054 0.00094 0.00192 0.00104 0.00244 40 1PX -0.00009 0.00189 -0.03653 0.01848 -0.01055 41 1PY -0.00370 -0.00001 0.02369 -0.01246 -0.00434 42 1PZ -0.00264 -0.01170 0.05185 -0.02177 0.01644 43 16 O 1S 0.01215 0.07381 -0.24945 0.09529 -0.10660 44 1PX -0.00398 0.32778 -0.55012 0.28007 -0.30245 45 1PY -0.00666 -0.08624 0.19591 0.07716 0.06374 46 1PZ 0.00419 0.17585 -0.36443 0.12148 -0.01430 47 17 S 1S -0.00261 0.04105 -0.07612 0.02241 -0.04562 48 1PX -0.00368 0.00562 0.05048 -0.03882 0.01300 49 1PY 0.01077 -0.03730 0.00771 0.00366 0.01968 50 1PZ 0.01648 -0.01320 -0.04222 0.03479 0.00334 51 1D 0 0.00387 -0.01049 0.01559 -0.00464 0.00609 52 1D+1 -0.00119 -0.00698 0.01097 -0.00872 0.00547 53 1D-1 -0.00185 -0.00614 0.03282 -0.01842 0.01013 54 1D+2 0.00075 0.00748 -0.03383 0.01885 -0.01118 55 1D-2 -0.00071 -0.00234 -0.01111 0.00575 -0.00340 56 18 H 1S 0.01043 0.05585 0.04936 0.06357 0.00037 57 19 H 1S -0.01536 0.00485 0.00095 0.00723 0.00049 21 22 23 24 25 21 6 C 1S 1.12912 22 1PX 0.01872 1.03394 23 1PY -0.06714 -0.00362 1.07395 24 1PZ -0.01085 0.01148 -0.01818 1.01317 25 7 H 1S -0.00086 0.00532 0.00097 0.00250 0.83919 26 8 H 1S -0.01598 0.01192 -0.01500 -0.01282 -0.00204 27 9 H 1S 0.03753 -0.02536 0.03148 0.02643 0.01718 28 10 C 1S 0.00207 0.01002 0.00280 0.00243 0.55683 29 1PX -0.00439 -0.02213 -0.00621 -0.00690 -0.32754 30 1PY -0.00189 -0.00493 -0.00270 -0.00186 0.52079 31 1PZ -0.00533 -0.01383 -0.00474 -0.00456 0.52326 32 11 C 1S 0.01544 -0.00214 0.00804 -0.02544 0.00639 33 1PX -0.03699 -0.01089 -0.01941 0.05632 0.00327 34 1PY 0.01325 0.01941 0.01076 -0.01612 0.00366 35 1PZ -0.02208 -0.02772 -0.01538 0.02691 0.00132 36 12 H 1S -0.01965 -0.00910 -0.01161 0.02687 0.00924 37 13 H 1S 0.58245 0.11018 -0.76095 0.16539 -0.00003 38 14 H 1S 0.00380 0.00149 0.00344 -0.00533 0.00691 39 15 O 1S -0.00217 -0.00834 -0.00248 0.00432 0.00036 40 1PX 0.00442 -0.04122 -0.00759 -0.01505 -0.00053 41 1PY 0.00398 0.00538 0.00440 -0.01426 0.00005 42 1PZ 0.00006 -0.05611 -0.00960 -0.01319 0.00053 43 16 O 1S 0.00868 0.03897 0.00580 -0.00552 -0.00078 44 1PX 0.01607 0.00708 -0.00591 -0.01477 0.00085 45 1PY 0.03122 0.01096 0.00902 -0.03927 0.00157 46 1PZ -0.06326 -0.03374 -0.03054 0.07994 -0.00118 47 17 S 1S 0.00045 0.01199 0.00372 -0.00239 0.00012 48 1PX -0.01457 0.08340 0.01262 0.03382 0.00468 49 1PY 0.00785 0.07308 0.01269 0.00028 0.00010 50 1PZ -0.00565 0.08163 0.00883 0.03638 0.00161 51 1D 0 0.00566 0.02721 0.00658 -0.00349 0.00127 52 1D+1 -0.00533 0.02234 0.00240 0.01022 -0.00020 53 1D-1 0.00422 0.00528 0.00621 -0.00711 -0.00097 54 1D+2 0.00888 0.02246 0.00645 -0.01295 -0.00053 55 1D-2 0.00646 -0.01048 0.00081 -0.01046 -0.00135 56 18 H 1S -0.00674 0.00129 -0.00454 0.01275 -0.00226 57 19 H 1S -0.00112 -0.01528 -0.00460 -0.00463 0.00719 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S -0.01278 0.82108 28 10 C 1S -0.00294 -0.01016 1.12038 29 1PX 0.01198 -0.00133 0.03168 1.10700 30 1PY -0.00276 0.01412 0.05604 -0.02073 1.04192 31 1PZ 0.01221 0.00080 0.01804 -0.05280 0.01403 32 11 C 1S 0.00388 -0.00522 -0.01604 -0.01399 0.00117 33 1PX -0.00720 0.00488 -0.00646 -0.06995 0.04840 34 1PY 0.00211 -0.00044 -0.01295 0.04124 -0.05209 35 1PZ -0.00278 -0.00580 -0.00583 -0.09154 0.07934 36 12 H 1S -0.01429 0.00806 -0.00670 0.00294 0.00811 37 13 H 1S -0.00795 -0.00972 0.00373 -0.00583 -0.00042 38 14 H 1S 0.00020 0.00852 0.00571 0.00527 0.00200 39 15 O 1S -0.00314 -0.00027 0.00123 0.00099 -0.00423 40 1PX -0.01208 0.01670 -0.00321 -0.01033 0.00859 41 1PY 0.00574 -0.01322 -0.00503 -0.00784 0.01782 42 1PZ -0.01722 -0.01417 -0.00521 -0.00975 0.01577 43 16 O 1S 0.00620 0.01126 0.00336 0.00055 -0.00821 44 1PX 0.00415 -0.01004 -0.00010 -0.00061 -0.00090 45 1PY 0.00087 0.03388 -0.00295 0.00369 -0.00162 46 1PZ -0.00244 0.03233 0.00330 -0.00553 -0.00477 47 17 S 1S 0.01434 -0.00069 0.00322 0.00049 -0.00475 48 1PX 0.02801 -0.03154 0.01257 0.04424 -0.05174 49 1PY 0.01579 0.02445 0.00124 0.01275 -0.01335 50 1PZ 0.02215 0.01815 0.01593 0.02512 -0.05221 51 1D 0 0.00560 0.01338 0.00479 0.00728 -0.01568 52 1D+1 0.00497 -0.01557 0.00365 0.00894 -0.00991 53 1D-1 0.00601 0.02341 -0.00457 0.00022 0.00788 54 1D+2 0.00855 -0.01251 -0.00181 0.00057 0.00591 55 1D-2 -0.00004 0.00616 -0.00260 -0.00441 0.00787 56 18 H 1S -0.00037 -0.00231 0.00114 0.00581 -0.00734 57 19 H 1S 0.00587 0.00721 0.55475 0.69478 0.21467 31 32 33 34 35 31 1PZ 1.09081 32 11 C 1S 0.00796 1.12114 33 1PX -0.08418 0.05941 1.03337 34 1PY 0.08745 0.00404 0.02610 1.12303 35 1PZ -0.13295 -0.03468 0.00162 0.05310 1.03425 36 12 H 1S 0.00494 -0.00866 0.00729 -0.00647 -0.00341 37 13 H 1S -0.00640 -0.00294 0.00905 -0.00203 0.00509 38 14 H 1S -0.00140 0.55701 0.23380 -0.58169 -0.51021 39 15 O 1S 0.00336 -0.00077 0.00084 0.00099 -0.00123 40 1PX -0.01504 -0.00032 0.00934 -0.00659 0.00975 41 1PY -0.01726 0.00110 -0.00693 0.00299 -0.00416 42 1PZ -0.01749 -0.00376 -0.00183 0.00774 -0.01155 43 16 O 1S 0.00393 0.00489 0.00635 -0.01181 0.01921 44 1PX 0.00099 0.01922 0.02856 -0.04967 0.08576 45 1PY 0.00551 0.00080 0.01005 -0.00996 0.01821 46 1PZ -0.00480 0.01148 0.01099 -0.02399 0.03865 47 17 S 1S 0.00272 0.00482 -0.00162 -0.00584 0.01130 48 1PX 0.07104 0.00286 -0.01165 0.00285 -0.00204 49 1PY 0.01788 0.00214 -0.00034 -0.00510 0.00407 50 1PZ 0.05340 0.00190 0.00286 -0.00494 0.00549 51 1D 0 0.01666 -0.00070 0.00075 -0.00016 -0.00062 52 1D+1 0.01260 0.00044 -0.00252 0.00232 -0.00224 53 1D-1 -0.00600 -0.00013 -0.00361 0.00231 -0.00350 54 1D+2 -0.00354 0.00328 0.00030 -0.00517 0.00786 55 1D-2 -0.00995 0.00004 0.00094 0.00020 -0.00021 56 18 H 1S -0.00624 0.55401 0.47803 0.64879 0.06852 57 19 H 1S -0.35152 0.00023 -0.00083 0.00707 0.00785 36 37 38 39 40 36 12 H 1S 0.85108 37 13 H 1S -0.00729 0.83581 38 14 H 1S 0.01900 -0.00255 0.84308 39 15 O 1S 0.00209 0.00255 -0.00037 1.88300 40 1PX -0.02892 0.00213 -0.00022 0.00451 1.73934 41 1PY 0.02286 -0.00601 0.00095 0.23643 0.06487 42 1PZ 0.02359 0.00030 -0.00066 -0.13566 0.00819 43 16 O 1S -0.01084 0.01037 -0.00015 0.01446 -0.06468 44 1PX -0.01468 0.02733 0.00598 -0.03206 -0.00096 45 1PY -0.00432 -0.00597 0.00453 -0.02765 -0.16024 46 1PZ -0.00398 0.03004 0.00147 0.05289 -0.12494 47 17 S 1S 0.01533 0.00474 0.00049 0.07824 0.09578 48 1PX 0.07029 -0.00020 0.00065 0.02258 0.42985 49 1PY -0.05165 -0.00772 0.00136 0.30736 -0.09434 50 1PZ -0.05249 0.01005 -0.00032 -0.18187 -0.00637 51 1D 0 -0.00840 -0.00153 0.00037 -0.01115 -0.01734 52 1D+1 0.00001 0.00023 -0.00141 0.00056 -0.18198 53 1D-1 0.01732 -0.00731 0.00056 -0.05278 0.02014 54 1D+2 -0.01797 -0.00140 0.00089 -0.05340 0.05847 55 1D-2 -0.02073 -0.00183 -0.00068 -0.00355 0.32997 56 18 H 1S 0.00194 0.00679 0.00362 0.00117 0.00252 57 19 H 1S -0.00337 0.00060 -0.00187 -0.00096 0.00016 41 42 43 44 45 41 1PY 1.41170 42 1PZ 0.15229 1.61867 43 16 O 1S 0.03686 0.08436 1.88038 44 1PX 0.01458 -0.07195 -0.11773 1.42523 45 1PY 0.18939 0.06939 -0.07160 0.21878 1.61762 46 1PZ -0.00910 0.10336 -0.18003 -0.14539 -0.12681 47 17 S 1S -0.20394 0.10858 0.00611 -0.06749 0.15446 48 1PX -0.20796 0.05020 0.13880 -0.02368 0.40263 49 1PY -0.43348 0.55690 -0.15331 0.27328 -0.18183 50 1PZ 0.58279 0.17676 -0.13767 0.14197 -0.36174 51 1D 0 -0.09359 -0.25912 -0.00788 0.03643 -0.02578 52 1D+1 -0.05544 -0.06764 -0.00180 -0.00986 -0.08902 53 1D-1 0.26123 0.06778 0.03890 -0.04719 0.15117 54 1D+2 0.09398 -0.25040 -0.04079 0.13540 0.02851 55 1D-2 -0.00552 -0.04667 -0.03545 0.02900 -0.15867 56 18 H 1S -0.00302 0.00288 0.00081 -0.01421 -0.00893 57 19 H 1S 0.00483 0.00145 -0.00167 -0.00321 -0.00366 46 47 48 49 50 46 1PZ 1.64917 47 17 S 1S 0.03077 1.85370 48 1PX 0.31237 -0.28158 1.03371 49 1PY -0.32204 -0.14138 0.12086 0.76811 50 1PZ -0.06175 0.10233 0.00621 0.00758 0.80303 51 1D 0 -0.13142 0.00509 0.02899 -0.01666 0.01681 52 1D+1 0.00153 -0.04025 0.03668 0.04953 0.07979 53 1D-1 0.00295 0.02967 -0.01881 -0.12654 0.07386 54 1D+2 -0.15002 0.07206 -0.05993 -0.10674 0.07593 55 1D-2 -0.16010 0.07059 -0.04441 0.01102 0.03304 56 18 H 1S -0.00331 -0.00253 -0.00535 -0.00363 -0.00037 57 19 H 1S -0.00333 0.00183 -0.00349 -0.00024 -0.00852 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.03000 0.05177 53 1D-1 -0.02661 -0.02403 0.06994 54 1D+2 0.04727 0.00171 0.01427 0.08304 55 1D-2 0.01340 -0.02969 -0.00946 0.03482 0.09436 56 18 H 1S -0.00066 0.00097 -0.00128 -0.00266 0.00185 57 19 H 1S -0.00426 0.00067 0.00320 0.00313 0.00282 56 57 56 18 H 1S 0.83930 57 19 H 1S 0.03325 0.83723 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX 0.00000 0.99174 3 1PY 0.00000 0.00000 0.94888 4 1PZ 0.00000 0.00000 0.00000 1.04550 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.00000 1.06049 8 1PZ 0.00000 0.00000 1.13005 9 3 C 1S 0.00000 0.00000 0.00000 1.08586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92592 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00000 0.94797 13 4 C 1S 0.00000 0.00000 1.10902 14 1PX 0.00000 0.00000 0.00000 0.97873 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97778 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98159 17 5 C 1S 0.00000 1.10019 18 1PX 0.00000 0.00000 0.81678 19 1PY 0.00000 0.00000 0.00000 0.97643 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95004 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12912 22 1PX 0.00000 1.03394 23 1PY 0.00000 0.00000 1.07395 24 1PZ 0.00000 0.00000 0.00000 1.01317 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83919 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S 0.00000 0.82108 28 10 C 1S 0.00000 0.00000 1.12038 29 1PX 0.00000 0.00000 0.00000 1.10700 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04192 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.09081 32 11 C 1S 0.00000 1.12114 33 1PX 0.00000 0.00000 1.03337 34 1PY 0.00000 0.00000 0.00000 1.12303 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03425 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85108 37 13 H 1S 0.00000 0.83581 38 14 H 1S 0.00000 0.00000 0.84308 39 15 O 1S 0.00000 0.00000 0.00000 1.88300 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.41170 42 1PZ 0.00000 1.61867 43 16 O 1S 0.00000 0.00000 1.88038 44 1PX 0.00000 0.00000 0.00000 1.42523 45 1PY 0.00000 0.00000 0.00000 0.00000 1.61762 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.64917 47 17 S 1S 0.00000 1.85370 48 1PX 0.00000 0.00000 1.03371 49 1PY 0.00000 0.00000 0.00000 0.76811 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80303 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.00000 0.05177 53 1D-1 0.00000 0.00000 0.06994 54 1D+2 0.00000 0.00000 0.00000 0.08304 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09436 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83930 57 19 H 1S 0.00000 0.83723 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99174 3 1PY 0.94888 4 1PZ 1.04550 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.08586 10 1PX 0.92592 11 1PY 0.95255 12 1PZ 0.94797 13 4 C 1S 1.10902 14 1PX 0.97873 15 1PY 0.97778 16 1PZ 0.98159 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.12912 22 1PX 1.03394 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.83919 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12114 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.84308 39 15 O 1S 1.88300 40 1PX 1.73934 41 1PY 1.41170 42 1PZ 1.61867 43 16 O 1S 1.88038 44 1PX 1.42523 45 1PY 1.61762 46 1PZ 1.64917 47 17 S 1S 1.85370 48 1PX 1.03371 49 1PY 0.76811 50 1PZ 0.80303 51 1D 0 0.06488 52 1D+1 0.05177 53 1D-1 0.06994 54 1D+2 0.08304 55 1D-2 0.09436 56 18 H 1S 0.83930 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.837229 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 O -0.652713 16 O -0.572395 17 S 1.177460 18 H 0.160702 19 H 0.162771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 15 O -0.652713 16 O -0.572395 17 S 1.177460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268311584D+02 E-N=-6.337255009611D+02 KE=-3.453672829909D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194830 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213127 45 V 0.202662 -0.185797 46 V 0.203841 -0.172926 47 V 0.204274 -0.195065 48 V 0.206949 -0.169115 49 V 0.209804 -0.164206 50 V 0.211839 -0.215102 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246401 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672829909D+01 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||# opt=noeigen freq pm6 geom=connectivity integral=grid=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.1238074275,-1.2495237 43,1.5671188008|C,-0.4263864917,0.1724321554,1.2277441687|C,0.80207369 58,0.8455258813,0.6641994749|C,1.4307048961,0.0544559715,-0.4231646722 |C,0.6785770329,-1.2435543723,-0.7065404746|C,0.4613924983,-1.97573239 69,0.6012694481|H,0.7606243006,2.5871550332,1.8932431475|H,-0.37989829 3,-1.6139706964,2.5543311346|H,-0.8907053775,0.7417455652,2.0524908439 |C,1.2417030315,2.0266384465,1.1054922874|C,2.5239109046,0.4016893992, -1.1029330646|H,1.1201472731,-1.8600062252,-1.5149722259|H,0.755410649 6,-3.0116334112,0.6766255604|H,2.9485975394,-0.1959143092,-1.897402053 5|O,-1.7174080982,1.4227923707,-0.7789337298|O,-0.6290993462,-0.909008 4134,-1.2196374761|S,-1.6042568225,0.0777690979,-0.2333402452|H,3.0708 429566,1.3178883886,-0.9233458195|H,2.107630078,2.5292122579,0.6987268 949||Version=EM64W-G09RevD.01|State=1-A|HF=-0.0323589|RMSD=6.565e-009| RMSF=7.809e-006|Dipole=0.406306,-0.7354703,1.2792917|PG=C01 [X(C8H8O2S 1)]||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:13:03 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.1238074275,-1.249523743,1.5671188008 C,0,-0.4263864917,0.1724321554,1.2277441687 C,0,0.8020736958,0.8455258813,0.6641994749 C,0,1.4307048961,0.0544559715,-0.4231646722 C,0,0.6785770329,-1.2435543723,-0.7065404746 C,0,0.4613924983,-1.9757323969,0.6012694481 H,0,0.7606243006,2.5871550332,1.8932431475 H,0,-0.379898293,-1.6139706964,2.5543311346 H,0,-0.8907053775,0.7417455652,2.0524908439 C,0,1.2417030315,2.0266384465,1.1054922874 C,0,2.5239109046,0.4016893992,-1.1029330646 H,0,1.1201472731,-1.8600062252,-1.5149722259 H,0,0.7554106496,-3.0116334112,0.6766255604 H,0,2.9485975394,-0.1959143092,-1.8974020535 O,0,-1.7174080982,1.4227923707,-0.7789337298 O,0,-0.6290993462,-0.9090084134,-1.2196374761 S,0,-1.6042568225,0.0777690979,-0.2333402452 H,0,3.0708429566,1.3178883886,-0.9233458195 H,0,2.107630078,2.5292122579,0.6987268949 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3426 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.083 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5099 calculate D2E/DX2 analytically ! ! R5 R(2,9) 1.1045 calculate D2E/DX2 analytically ! ! R6 R(2,17) 1.8791 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4844 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.3353 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.5267 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.3333 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.5145 calculate D2E/DX2 analytically ! ! R12 R(5,12) 1.1084 calculate D2E/DX2 analytically ! ! R13 R(5,16) 1.444 calculate D2E/DX2 analytically ! ! R14 R(6,13) 1.0795 calculate D2E/DX2 analytically ! ! R15 R(7,10) 1.0799 calculate D2E/DX2 analytically ! ! R16 R(10,19) 1.0807 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0811 calculate D2E/DX2 analytically ! ! R18 R(11,18) 1.082 calculate D2E/DX2 analytically ! ! R19 R(15,17) 1.4559 calculate D2E/DX2 analytically ! ! R20 R(16,17) 1.7022 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 116.1033 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 118.6726 calculate D2E/DX2 analytically ! ! A3 A(6,1,8) 125.2231 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.1547 calculate D2E/DX2 analytically ! ! A5 A(1,2,9) 113.9799 calculate D2E/DX2 analytically ! ! A6 A(1,2,17) 104.8221 calculate D2E/DX2 analytically ! ! A7 A(3,2,9) 113.0138 calculate D2E/DX2 analytically ! ! A8 A(3,2,17) 104.0188 calculate D2E/DX2 analytically ! ! A9 A(9,2,17) 110.0632 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 112.3586 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 122.6044 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 125.0336 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 112.3607 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 125.5855 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 122.0535 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 108.7476 calculate D2E/DX2 analytically ! ! A17 A(4,5,12) 114.3285 calculate D2E/DX2 analytically ! ! A18 A(4,5,16) 108.3676 calculate D2E/DX2 analytically ! ! A19 A(6,5,12) 114.7141 calculate D2E/DX2 analytically ! ! A20 A(6,5,16) 106.7967 calculate D2E/DX2 analytically ! ! A21 A(12,5,16) 103.3239 calculate D2E/DX2 analytically ! ! A22 A(1,6,5) 114.9744 calculate D2E/DX2 analytically ! ! A23 A(1,6,13) 125.9837 calculate D2E/DX2 analytically ! ! A24 A(5,6,13) 119.0238 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 123.6087 calculate D2E/DX2 analytically ! ! A26 A(3,10,19) 123.4198 calculate D2E/DX2 analytically ! ! A27 A(7,10,19) 112.9636 calculate D2E/DX2 analytically ! ! A28 A(4,11,14) 123.5601 calculate D2E/DX2 analytically ! ! A29 A(4,11,18) 123.3897 calculate D2E/DX2 analytically ! ! A30 A(14,11,18) 113.0464 calculate D2E/DX2 analytically ! ! A31 A(5,16,17) 116.5649 calculate D2E/DX2 analytically ! ! A32 A(2,17,15) 107.0712 calculate D2E/DX2 analytically ! ! A33 A(2,17,16) 96.9288 calculate D2E/DX2 analytically ! ! A34 A(15,17,16) 111.2817 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -50.7313 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,9) -178.9784 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,17) 60.6176 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,3) 128.9054 calculate D2E/DX2 analytically ! ! D5 D(8,1,2,9) 0.6584 calculate D2E/DX2 analytically ! ! D6 D(8,1,2,17) -119.7456 calculate D2E/DX2 analytically ! ! D7 D(2,1,6,5) -2.0802 calculate D2E/DX2 analytically ! ! D8 D(2,1,6,13) 179.4919 calculate D2E/DX2 analytically ! ! D9 D(8,1,6,5) 178.3099 calculate D2E/DX2 analytically ! ! D10 D(8,1,6,13) -0.118 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 50.0058 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) -130.6323 calculate D2E/DX2 analytically ! ! D13 D(9,2,3,4) 178.7807 calculate D2E/DX2 analytically ! ! D14 D(9,2,3,10) -1.8574 calculate D2E/DX2 analytically ! ! D15 D(17,2,3,4) -61.8646 calculate D2E/DX2 analytically ! ! D16 D(17,2,3,10) 117.4973 calculate D2E/DX2 analytically ! ! D17 D(1,2,17,15) -168.5743 calculate D2E/DX2 analytically ! ! D18 D(1,2,17,16) -53.7527 calculate D2E/DX2 analytically ! ! D19 D(3,2,17,15) -52.889 calculate D2E/DX2 analytically ! ! D20 D(3,2,17,16) 61.9326 calculate D2E/DX2 analytically ! ! D21 D(9,2,17,15) 68.4549 calculate D2E/DX2 analytically ! ! D22 D(9,2,17,16) -176.7235 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,5) 0.1379 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,11) 179.9599 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) -179.2056 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,11) 0.6164 calculate D2E/DX2 analytically ! ! D27 D(2,3,10,7) 0.1517 calculate D2E/DX2 analytically ! ! D28 D(2,3,10,19) -178.7576 calculate D2E/DX2 analytically ! ! D29 D(4,3,10,7) 179.4311 calculate D2E/DX2 analytically ! ! D30 D(4,3,10,19) 0.5217 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -50.4236 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,12) 179.9339 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,16) 65.3135 calculate D2E/DX2 analytically ! ! D34 D(11,4,5,6) 129.7472 calculate D2E/DX2 analytically ! ! D35 D(11,4,5,12) 0.1048 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,16) -114.5157 calculate D2E/DX2 analytically ! ! D37 D(3,4,11,14) -179.3382 calculate D2E/DX2 analytically ! ! D38 D(3,4,11,18) -0.097 calculate D2E/DX2 analytically ! ! D39 D(5,4,11,14) 0.4675 calculate D2E/DX2 analytically ! ! D40 D(5,4,11,18) 179.7087 calculate D2E/DX2 analytically ! ! D41 D(4,5,6,1) 53.1873 calculate D2E/DX2 analytically ! ! D42 D(4,5,6,13) -128.2675 calculate D2E/DX2 analytically ! ! D43 D(12,5,6,1) -177.3834 calculate D2E/DX2 analytically ! ! D44 D(12,5,6,13) 1.1618 calculate D2E/DX2 analytically ! ! D45 D(16,5,6,1) -63.5596 calculate D2E/DX2 analytically ! ! D46 D(16,5,6,13) 114.9857 calculate D2E/DX2 analytically ! ! D47 D(4,5,16,17) -57.258 calculate D2E/DX2 analytically ! ! D48 D(6,5,16,17) 59.7406 calculate D2E/DX2 analytically ! ! D49 D(12,5,16,17) -178.9076 calculate D2E/DX2 analytically ! ! D50 D(5,16,17,2) -3.554 calculate D2E/DX2 analytically ! ! D51 D(5,16,17,15) 107.8349 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 -0.123807 -1.249524 1.567119 2 6 0 -0.426386 0.172432 1.227744 3 6 0 0.802074 0.845526 0.664199 4 6 0 1.430705 0.054456 -0.423165 5 6 0 0.678577 -1.243554 -0.706540 6 6 0 0.461392 -1.975732 0.601269 7 1 0 0.760624 2.587155 1.893243 8 1 0 -0.379898 -1.613971 2.554331 9 1 0 -0.890705 0.741746 2.052491 10 6 0 1.241703 2.026638 1.105492 11 6 0 2.523911 0.401689 -1.102933 12 1 0 1.120147 -1.860006 -1.514972 13 1 0 0.755411 -3.011633 0.676626 14 1 0 2.948598 -0.195914 -1.897402 15 8 0 -1.717408 1.422792 -0.778934 16 8 0 -0.629099 -0.909008 -1.219637 17 16 0 -1.604257 0.077769 -0.233340 18 1 0 3.070843 1.317888 -0.923346 19 1 0 2.107630 2.529212 0.698727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492879 0.000000 3 C 2.462063 1.509885 0.000000 4 C 2.842200 2.487611 1.484362 0.000000 5 C 2.411096 2.639587 2.501687 1.526705 0.000000 6 C 1.342648 2.407329 2.842450 2.471982 1.514470 7 H 3.950782 2.771781 2.132027 3.497044 4.630328 8 H 1.083048 2.225585 3.319455 3.863601 3.448313 9 H 2.188349 1.104498 2.191717 3.462684 3.743837 10 C 3.579240 2.497108 1.335305 2.502402 3.780838 11 C 4.106835 3.766812 2.506885 1.333325 2.503839 12 H 3.379260 3.747675 3.488533 2.225681 1.108404 13 H 2.161257 3.440734 3.857462 3.326630 2.246142 14 H 4.748965 4.614405 3.500566 2.130741 2.769241 15 O 3.896768 2.693862 2.960348 3.451019 3.585441 16 O 2.852592 2.683334 2.945418 2.409445 1.444025 17 S 2.682366 1.879124 2.680570 3.040982 2.679766 18 H 4.795812 4.262613 2.809046 2.129905 3.511542 19 H 4.473507 3.500787 2.130838 2.800230 4.272088 6 7 8 9 10 6 C 0.000000 7 H 4.751703 0.000000 8 H 2.157103 4.403100 0.000000 9 H 3.364357 2.481489 2.462147 0.000000 10 C 4.108783 1.079892 4.240608 2.663629 0.000000 11 C 3.579165 4.106399 5.086313 4.661753 3.026823 12 H 2.219421 5.614484 4.343950 4.851745 4.689096 13 H 1.079452 5.729452 2.601570 4.323258 5.079822 14 H 3.949342 5.186684 5.736523 5.587585 4.107384 15 O 4.266392 3.825822 4.703352 3.027247 3.559780 16 O 2.375452 4.883085 3.847325 3.674269 4.186186 17 S 3.029909 4.051177 3.483123 2.484964 3.700007 18 H 4.470081 3.857632 5.709435 4.988127 2.822103 19 H 4.797304 1.801291 5.176585 3.744026 1.080679 11 12 13 14 15 11 C 0.000000 12 H 2.693621 0.000000 13 H 4.236177 2.502475 0.000000 14 H 1.081050 2.501736 4.400450 0.000000 15 O 4.374519 4.401163 5.281820 5.063871 0.000000 16 O 3.416581 2.012830 3.151779 3.710496 2.610734 17 S 4.231180 3.580493 3.992553 4.855151 1.455872 18 H 1.082038 3.775480 5.163903 1.804253 4.791577 19 H 2.818798 5.014063 5.703504 3.856608 4.247183 16 17 18 19 16 O 0.000000 17 S 1.702188 0.000000 18 H 4.328560 4.885751 0.000000 19 H 4.794911 4.544934 2.241920 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 -0.349389 -0.986060 1.704308 2 6 0 -0.458298 0.401428 1.164211 3 6 0 0.851956 0.822209 0.542979 4 6 0 1.376086 -0.189019 -0.408879 5 6 0 0.459723 -1.404291 -0.528135 6 6 0 0.139620 -1.910895 0.862731 7 1 0 1.035335 2.709405 1.517865 8 1 0 -0.657325 -1.171673 2.725932 9 1 0 -0.847547 1.136664 1.890730 10 6 0 1.442152 1.985802 0.827166 11 6 0 2.509639 -0.086662 -1.103385 12 1 0 0.820066 -2.180525 -1.232531 13 1 0 0.292883 -2.955437 1.087807 14 1 0 2.855673 -0.840229 -1.796975 15 8 0 -1.560088 1.515803 -1.026935 16 8 0 -0.788903 -0.976904 -1.114206 17 16 0 -1.629881 0.257544 -0.297910 18 1 0 3.172471 0.766169 -1.039049 19 1 0 2.369527 2.308663 0.375941 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3572625 1.1201249 0.9691563 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -0.660249366364 -1.863383028601 3.220675983597 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 -0.866057878162 0.758588347895 2.200040070561 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 1.609963620316 1.553750045491 1.026081620335 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C4 Shell 4 SP 6 bf 13 - 16 2.600426216938 -0.357194750362 -0.772669794525 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C5 Shell 5 SP 6 bf 17 - 20 0.868751238509 -2.653726052009 -0.998030291259 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C6 Shell 6 SP 6 bf 21 - 24 0.263843814627 -3.611068364769 1.630324810137 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H7 Shell 7 S 6 bf 25 - 25 1.956500049050 5.120032995919 2.868349578586 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H8 Shell 8 S 6 bf 26 - 26 -1.242164499732 -2.214140285092 5.151265459167 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H9 Shell 9 S 6 bf 27 - 27 -1.601631490880 2.147984195928 3.572961365271 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C10 Shell 10 SP 6 bf 28 - 31 2.725271566852 3.752621052117 1.563116670076 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C11 Shell 11 SP 6 bf 32 - 35 4.742529536167 -0.163767757613 -2.085094859144 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H12 Shell 12 S 6 bf 36 - 36 1.549699439864 -4.120594457823 -2.329146632297 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H13 Shell 13 S 6 bf 37 - 37 0.553467826268 -5.584966348721 2.055656501827 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H14 Shell 14 S 6 bf 38 - 38 5.396439262589 -1.587802776246 -3.395790232317 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O15 Shell 15 SP 6 bf 39 - 42 -2.948139151814 2.864452561879 -1.940625497921 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 O16 Shell 16 SP 6 bf 43 - 46 -1.490810217344 -1.846080776216 -2.105544823864 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 S17 Shell 17 SPD 6 bf 47 - 55 -3.080027840715 0.486687721100 -0.562969185911 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 H18 Shell 18 S 6 bf 56 - 56 5.995100417582 1.447850190122 -1.963518032251 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H19 Shell 19 S 6 bf 57 - 57 4.477756906661 4.362741710104 0.710426282199 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 There are 58 symmetry adapted cartesian basis functions of A symmetry. There are 57 symmetry adapted basis functions of A symmetry. 57 basis functions, 348 primitive gaussians, 58 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 352.8268311584 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\eo1013\Year 3 Transition States\Xylylene + SO2\Inside diene\endo\product_endo_pm6.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = -0.323588813341E-01 A.U. after 2 cycles NFock= 1 Conv=0.11D-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=3.99D-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 -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 Alpha occ. eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 Alpha occ. eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 Alpha occ. eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 Alpha occ. eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 Alpha occ. eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 Alpha virt. eigenvalues -- -0.00885 -0.00172 0.01788 0.03446 0.04162 Alpha virt. eigenvalues -- 0.06333 0.11375 0.11655 0.12697 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 0.21349 0.22116 0.22384 0.22817 Alpha virt. eigenvalues -- 0.23225 0.23516 0.26766 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17311 -1.11268 -1.03892 -1.01203 -0.98348 1 1 C 1S 0.19192 -0.24201 -0.09656 0.42529 -0.11820 2 1PX 0.01441 -0.03865 -0.01887 0.01313 -0.04371 3 1PY 0.03310 0.01106 -0.05247 -0.00770 0.12819 4 1PZ -0.08722 0.08995 0.00067 -0.06072 0.04413 5 2 C 1S 0.28082 -0.14229 -0.20777 0.26618 0.19891 6 1PX 0.00425 -0.07518 -0.09087 -0.02396 0.04847 7 1PY -0.04009 0.08369 -0.03692 -0.11084 0.09286 8 1PZ -0.09240 -0.01360 -0.00232 0.05632 -0.02590 9 3 C 1S 0.20695 -0.17610 -0.39832 -0.10755 0.30629 10 1PX -0.06396 -0.00081 -0.04195 -0.13481 -0.01802 11 1PY -0.05382 0.06570 -0.04449 -0.02530 0.15539 12 1PZ -0.01203 0.01200 -0.01096 0.10157 0.08497 13 4 C 1S 0.17631 -0.24560 -0.24603 -0.37354 -0.20961 14 1PX -0.07431 0.05256 -0.06637 -0.10896 -0.06549 15 1PY -0.00753 0.03896 -0.10346 -0.02039 0.14310 16 1PZ 0.03171 -0.02204 -0.04881 0.09203 0.09309 17 5 C 1S 0.22334 -0.33412 0.13900 -0.14190 -0.26723 18 1PX -0.06395 0.04650 -0.18652 -0.03324 -0.13120 19 1PY 0.07644 -0.04939 -0.00388 -0.08531 0.04350 20 1PZ 0.03634 -0.04560 -0.08132 0.13516 -0.07863 21 6 C 1S 0.17475 -0.27807 0.00474 0.27672 -0.30049 22 1PX -0.01779 0.01212 -0.01511 -0.06695 -0.02349 23 1PY 0.08756 -0.09800 -0.02366 0.08488 -0.02184 24 1PZ -0.02624 0.03715 -0.06067 0.12407 0.02406 25 7 H 1S 0.02277 -0.01771 -0.11012 -0.03094 0.14826 26 8 H 1S 0.04958 -0.06935 -0.03832 0.16653 -0.03881 27 9 H 1S 0.08800 -0.03200 -0.09530 0.10510 0.10477 28 10 C 1S 0.06487 -0.06307 -0.30866 -0.12960 0.35011 29 1PX -0.02933 0.01294 0.04949 -0.01612 -0.06917 30 1PY -0.04176 0.04183 0.11167 0.04107 -0.07964 31 1PZ -0.00969 0.00960 0.02883 0.04084 -0.00372 32 11 C 1S 0.04772 -0.10519 -0.19752 -0.38442 -0.23520 33 1PX -0.03650 0.05631 0.05601 0.10653 0.06223 34 1PY -0.00325 0.01252 -0.02149 0.00548 0.05227 35 1PZ 0.01942 -0.03231 -0.05836 -0.06054 -0.01990 36 12 H 1S 0.05773 -0.11222 0.05485 -0.08316 -0.13199 37 13 H 1S 0.04184 -0.08236 0.00579 0.09551 -0.12748 38 14 H 1S 0.01492 -0.03801 -0.05855 -0.14598 -0.11136 39 15 O 1S 0.39643 0.50345 -0.06001 -0.05326 -0.24208 40 1PX 0.01756 -0.01561 0.00394 0.00010 0.02210 41 1PY -0.20285 -0.19110 -0.00582 0.01457 0.03561 42 1PZ 0.11913 0.11184 -0.02588 0.01017 -0.02477 43 16 O 1S 0.30074 -0.21566 0.60746 -0.25991 0.34533 44 1PX 0.03878 -0.12743 0.06894 -0.07623 -0.07508 45 1PY 0.09014 0.06123 0.01322 -0.00361 0.07356 46 1PZ 0.11816 -0.08207 0.09937 -0.00177 0.02979 47 17 S 1S 0.52371 0.27512 0.06826 0.03646 0.07434 48 1PX 0.16420 -0.03688 0.04444 0.00563 0.08425 49 1PY 0.11635 0.25315 -0.13537 0.00438 -0.14246 50 1PZ -0.07557 -0.14136 -0.08504 0.10359 0.03362 51 1D 0 -0.00733 -0.00598 -0.00680 0.00882 0.00350 52 1D+1 0.00534 -0.00455 -0.01422 0.01370 -0.00088 53 1D-1 -0.03232 -0.04494 0.01442 -0.00069 0.03590 54 1D+2 -0.03508 -0.04620 -0.00451 0.00586 0.01433 55 1D-2 -0.01166 0.00740 -0.01861 0.00313 -0.01021 56 18 H 1S 0.01416 -0.03212 -0.08922 -0.14878 -0.06591 57 19 H 1S 0.01768 -0.02296 -0.11709 -0.07413 0.11962 6 7 8 9 10 O O O O O Eigenvalues -- -0.90310 -0.86572 -0.79888 -0.78179 -0.71130 1 1 C 1S -0.12150 0.29842 -0.19104 -0.15812 -0.23641 2 1PX 0.06777 0.02324 0.07391 -0.05041 0.09734 3 1PY -0.14748 -0.21897 -0.18203 0.02657 -0.05525 4 1PZ -0.03706 0.03168 -0.12968 -0.05556 -0.15012 5 2 C 1S -0.25428 -0.25342 -0.25984 0.11397 0.14314 6 1PX 0.09732 -0.02550 0.00985 -0.20744 0.15375 7 1PY 0.07351 -0.09297 -0.00730 0.09505 0.20629 8 1PZ -0.00908 0.07608 -0.23582 -0.02913 -0.08231 9 3 C 1S 0.13919 -0.08711 0.10099 -0.23438 0.21438 10 1PX 0.10242 0.17584 0.08186 -0.05817 -0.15819 11 1PY 0.16715 0.16060 -0.08138 0.21383 -0.01250 12 1PZ 0.03944 0.00584 -0.14274 0.11807 0.08647 13 4 C 1S -0.13215 -0.09592 0.13885 -0.23077 -0.18988 14 1PX -0.15599 0.21681 -0.08148 0.10670 0.08205 15 1PY -0.04152 0.10680 0.06979 -0.15818 0.15107 16 1PZ 0.09464 -0.06607 0.12675 -0.15696 0.06393 17 5 C 1S 0.29069 -0.27970 -0.07801 0.18774 -0.12151 18 1PX -0.05508 -0.08621 0.09387 0.02394 -0.15169 19 1PY -0.10890 -0.05116 0.04006 -0.19324 -0.17700 20 1PZ 0.03281 0.04361 0.22748 0.01291 0.11047 21 6 C 1S 0.24500 0.25726 0.20443 0.09802 0.25374 22 1PX 0.04530 -0.09330 0.03761 0.03840 0.04307 23 1PY -0.05201 -0.00879 -0.04218 -0.10096 -0.18150 24 1PZ -0.10930 0.22487 -0.01648 -0.16444 -0.06086 25 7 H 1S 0.15743 0.11015 -0.06686 0.18572 -0.15582 26 8 H 1S -0.06995 0.17004 -0.15523 -0.09671 -0.21095 27 9 H 1S -0.10485 -0.11196 -0.21339 0.12158 0.08072 28 10 C 1S 0.35754 0.25573 -0.04405 0.23131 -0.22785 29 1PX -0.01891 0.05853 0.02288 0.01657 -0.15203 30 1PY -0.02914 0.02647 -0.05056 0.15035 -0.18566 31 1PZ -0.00137 -0.01492 -0.05664 0.06245 -0.01134 32 11 C 1S -0.34280 0.26854 -0.15559 0.18062 0.19700 33 1PX 0.02576 0.05545 -0.06129 0.11016 0.19201 34 1PY 0.00345 0.04799 0.02965 -0.05131 0.06718 35 1PZ -0.01155 -0.00379 0.06919 -0.10093 -0.07653 36 12 H 1S 0.14408 -0.12941 -0.11486 0.16650 -0.05008 37 13 H 1S 0.13056 0.14163 0.11744 0.08662 0.22417 38 14 H 1S -0.14970 0.11611 -0.12185 0.16330 0.13556 39 15 O 1S 0.26604 0.06955 -0.32422 -0.28597 0.10071 40 1PX -0.01782 -0.01648 0.01960 0.00498 0.01567 41 1PY 0.00708 -0.02070 -0.10727 -0.07445 0.07162 42 1PZ -0.00611 -0.03374 0.01865 0.08742 -0.01645 43 16 O 1S -0.03121 0.24662 -0.15883 -0.17746 0.10964 44 1PX 0.16327 -0.16536 -0.24939 -0.00996 -0.05322 45 1PY -0.14713 0.05517 0.23759 -0.00812 -0.10400 46 1PZ -0.00917 -0.02201 0.10394 0.08499 -0.01877 47 17 S 1S -0.21770 -0.00711 0.33605 0.32351 -0.13906 48 1PX -0.08115 -0.04392 0.06030 0.02781 0.02143 49 1PY 0.12331 -0.07303 -0.15268 -0.02175 0.03154 50 1PZ -0.08711 -0.13914 -0.05452 0.14796 0.01491 51 1D 0 -0.01271 -0.00577 -0.00591 0.00957 -0.00411 52 1D+1 -0.00624 -0.02020 -0.01363 0.01446 0.00825 53 1D-1 -0.03084 0.00423 0.03083 0.01176 0.00713 54 1D+2 -0.01380 -0.01988 0.00465 0.00800 -0.00043 55 1D-2 0.01009 -0.01288 -0.01618 0.00281 0.00903 56 18 H 1S -0.14250 0.16715 -0.07957 0.10323 0.18456 57 19 H 1S 0.14679 0.15811 -0.00968 0.13271 -0.20947 11 12 13 14 15 O O O O O Eigenvalues -- -0.64587 -0.63745 -0.61303 -0.59768 -0.55691 1 1 C 1S -0.00890 0.06802 0.12838 -0.07026 -0.03094 2 1PX 0.03989 -0.12333 0.06281 0.08344 -0.07888 3 1PY 0.09749 -0.11939 -0.12454 -0.29118 0.02471 4 1PZ -0.31183 0.11173 0.12725 -0.11754 0.32132 5 2 C 1S -0.03919 -0.09076 -0.18350 0.01980 0.02692 6 1PX 0.03370 -0.18240 0.27125 -0.01877 0.00263 7 1PY -0.25495 -0.00568 -0.01523 0.21068 0.06962 8 1PZ -0.14104 -0.11391 -0.12720 -0.22316 -0.02388 9 3 C 1S -0.06097 0.09326 0.18179 -0.07514 -0.00216 10 1PX 0.00761 0.14857 -0.10161 -0.22572 -0.07950 11 1PY -0.08569 0.04026 0.11653 0.00500 -0.20113 12 1PZ -0.04540 -0.18332 0.13798 -0.02413 -0.15630 13 4 C 1S -0.13272 -0.04314 -0.17118 0.09111 -0.01357 14 1PX -0.08414 0.01108 -0.16855 -0.06494 -0.31226 15 1PY 0.06211 0.27692 -0.14520 -0.07132 0.03441 16 1PZ 0.08875 0.03542 -0.01440 -0.17524 0.13904 17 5 C 1S -0.00310 0.00589 0.10824 -0.15308 0.04857 18 1PX -0.22445 -0.26023 0.09583 -0.08050 0.06582 19 1PY 0.11270 -0.07942 0.04464 0.33924 0.11808 20 1PZ 0.16910 -0.21126 -0.14534 -0.11543 -0.00675 21 6 C 1S -0.07378 -0.04114 -0.12628 0.07901 -0.01368 22 1PX -0.09095 -0.13081 -0.02204 -0.11024 0.12047 23 1PY 0.35217 -0.07453 0.15500 -0.02715 -0.30875 24 1PZ -0.13608 0.06273 0.11762 0.30763 0.00088 25 7 H 1S 0.03656 -0.19264 -0.03221 0.19028 0.01003 26 8 H 1S -0.21405 0.13884 0.14722 -0.09859 0.21442 27 9 H 1S -0.19348 -0.05587 -0.21480 0.01725 0.03510 28 10 C 1S 0.06495 -0.07254 -0.03310 0.03992 0.00623 29 1PX 0.13415 0.04684 -0.22193 -0.09499 0.20732 30 1PY 0.11240 -0.17266 -0.18261 0.22697 0.19309 31 1PZ -0.02150 -0.17919 0.04516 0.10991 -0.07707 32 11 C 1S 0.10161 -0.00858 0.07298 0.00774 0.00771 33 1PX 0.23602 0.03158 0.22581 -0.14483 0.29883 34 1PY 0.11016 0.19834 -0.15244 -0.11164 0.15313 35 1PZ -0.09459 0.04260 -0.26155 -0.05634 -0.15508 36 12 H 1S -0.17245 0.06712 0.12255 -0.20647 -0.01257 37 13 H 1S -0.28113 0.02097 -0.15131 0.08744 0.21427 38 14 H 1S 0.08697 -0.09861 0.26662 0.04168 0.07030 39 15 O 1S 0.12303 -0.19594 -0.16261 -0.01507 0.06300 40 1PX 0.02404 -0.02365 0.00356 0.09598 0.15474 41 1PY 0.09240 -0.09264 -0.18376 0.07731 0.07128 42 1PZ -0.03141 0.21593 0.01483 0.11412 -0.10011 43 16 O 1S -0.12982 -0.08736 -0.09208 -0.00808 -0.06342 44 1PX 0.13226 0.34019 0.07839 0.30330 0.07947 45 1PY -0.04437 -0.26534 0.11460 0.03092 0.23858 46 1PZ 0.21760 0.04095 -0.02591 -0.03148 0.03683 47 17 S 1S -0.06549 0.17018 0.07836 -0.07115 -0.07181 48 1PX 0.06079 -0.04096 -0.00471 0.13095 0.17747 49 1PY -0.02590 0.18643 0.01268 0.14763 -0.04950 50 1PZ 0.07913 0.22534 -0.16293 0.16172 -0.04416 51 1D 0 -0.00967 -0.00515 -0.01139 -0.00554 0.00640 52 1D+1 0.01148 0.02777 -0.01824 0.01114 -0.02053 53 1D-1 -0.01447 -0.03701 -0.01696 0.00439 0.02530 54 1D+2 0.00789 0.00329 0.00157 0.02167 0.02500 55 1D-2 -0.01038 0.02309 0.00095 0.02087 0.00405 56 18 H 1S 0.19869 0.10819 0.03532 -0.11719 0.21934 57 19 H 1S 0.13864 0.00566 -0.18875 -0.02061 0.19680 16 17 18 19 20 O O O O O Eigenvalues -- -0.54779 -0.52785 -0.51911 -0.50481 -0.49427 1 1 C 1S 0.00227 -0.03585 0.04670 0.00680 0.00235 2 1PX -0.18816 0.01740 -0.07184 0.13356 0.01515 3 1PY -0.07796 -0.04042 0.02190 -0.16590 -0.30400 4 1PZ 0.11521 0.19039 0.12094 -0.17028 0.12158 5 2 C 1S -0.06008 -0.07773 -0.03936 0.03677 -0.06834 6 1PX -0.22645 0.01719 0.19452 -0.07709 -0.14551 7 1PY 0.06298 0.24149 -0.11043 0.20350 0.28993 8 1PZ -0.01975 0.30267 -0.21446 0.10616 -0.13551 9 3 C 1S 0.01976 -0.04937 0.00550 -0.07599 0.01655 10 1PX 0.10568 0.04852 -0.20808 -0.00488 -0.03601 11 1PY 0.29731 0.00258 -0.07792 0.17029 -0.05426 12 1PZ -0.02827 0.08048 0.03989 0.02066 -0.09757 13 4 C 1S -0.01979 0.06293 0.00080 -0.06060 0.05136 14 1PX 0.02812 -0.01860 0.16886 0.01599 -0.10186 15 1PY -0.04096 -0.03307 0.14512 -0.02865 -0.05748 16 1PZ -0.13035 0.05081 -0.06450 -0.11382 0.17328 17 5 C 1S 0.04688 0.04762 0.02637 0.09535 0.06797 18 1PX -0.08192 -0.20706 -0.06729 0.14063 0.18578 19 1PY 0.06961 0.23395 -0.21449 -0.01201 -0.06826 20 1PZ 0.09699 0.28374 -0.08466 -0.12839 0.10718 21 6 C 1S -0.01977 0.03810 -0.06590 0.02122 -0.03877 22 1PX -0.09321 0.05656 -0.03713 -0.04241 -0.00164 23 1PY -0.02435 0.07531 -0.07036 0.24099 0.26604 24 1PZ -0.10741 -0.16262 -0.06877 0.14410 0.00232 25 7 H 1S -0.11851 0.12293 0.29488 -0.12611 0.08424 26 8 H 1S 0.13021 0.11882 0.12530 -0.12864 0.13051 27 9 H 1S 0.04313 0.21883 -0.21607 0.18342 0.08722 28 10 C 1S -0.00451 -0.02788 -0.01523 -0.02661 -0.01798 29 1PX -0.18167 -0.15318 -0.25700 0.02017 -0.06793 30 1PY -0.25507 0.01996 0.23320 -0.10163 0.09963 31 1PZ -0.09739 0.18160 0.27861 -0.12644 0.04461 32 11 C 1S 0.00277 0.03512 0.02978 -0.01498 -0.01248 33 1PX -0.09947 0.05140 -0.11051 0.03269 0.17725 34 1PY -0.11617 0.15114 0.27241 0.37868 0.07754 35 1PZ -0.05042 0.09033 0.21653 0.15187 0.02035 36 12 H 1S -0.07386 -0.28864 0.14417 0.14550 0.06789 37 13 H 1S -0.02035 -0.05294 -0.00069 -0.14642 -0.22295 38 14 H 1S 0.05416 -0.09413 -0.24508 -0.26555 -0.01103 39 15 O 1S 0.24758 -0.13698 0.05154 -0.01609 0.08757 40 1PX 0.16582 -0.18596 0.14132 0.22658 -0.10288 41 1PY 0.32318 -0.24161 0.03484 -0.09074 0.33053 42 1PZ -0.16820 0.05298 -0.09920 -0.15638 0.19823 43 16 O 1S -0.14572 -0.05858 -0.08651 -0.04494 0.14190 44 1PX -0.00417 0.14756 -0.03859 0.07665 -0.32951 45 1PY 0.15190 0.01475 -0.03731 0.28411 -0.18344 46 1PZ 0.38663 0.24461 0.14883 -0.14184 -0.10197 47 17 S 1S -0.01190 -0.00865 0.01780 -0.06917 0.06530 48 1PX 0.18431 -0.16761 0.12209 0.17173 -0.10797 49 1PY -0.21310 0.06809 -0.09563 -0.02075 -0.00417 50 1PZ 0.11681 -0.16988 -0.02197 -0.15351 0.23923 51 1D 0 -0.00430 -0.02420 -0.00561 0.03331 -0.02717 52 1D+1 -0.01516 -0.01902 -0.00256 -0.03358 0.02048 53 1D-1 0.05681 -0.03295 0.00124 0.00869 0.07375 54 1D+2 0.02159 -0.03604 0.01411 0.02520 -0.01851 55 1D-2 -0.01668 -0.03395 0.01210 0.02654 0.00013 56 18 H 1S -0.11099 0.12145 0.11363 0.23643 0.11898 57 19 H 1S -0.14424 -0.15028 -0.18557 0.02917 -0.03879 21 22 23 24 25 O O O O O Eigenvalues -- -0.47267 -0.46710 -0.45291 -0.43333 -0.40921 1 1 C 1S 0.01497 0.02035 -0.00918 -0.03475 0.02398 2 1PX 0.04301 -0.02444 0.17344 0.08242 0.25930 3 1PY -0.05938 0.22449 0.03653 -0.10149 0.09408 4 1PZ 0.18060 -0.01863 0.14896 -0.04793 -0.03798 5 2 C 1S -0.01614 -0.06281 0.02074 -0.03492 -0.06832 6 1PX 0.11681 -0.16997 0.27511 -0.06101 0.10414 7 1PY 0.15382 -0.28471 -0.00262 0.06850 -0.01027 8 1PZ -0.05499 0.02669 -0.13742 0.10958 0.30611 9 3 C 1S -0.00584 -0.05119 -0.02876 0.01384 0.00546 10 1PX -0.10313 0.20372 -0.12468 0.31147 0.05470 11 1PY -0.02893 0.13580 0.05166 -0.27867 -0.04646 12 1PZ 0.00432 0.03301 0.34290 0.23475 -0.13893 13 4 C 1S -0.03447 0.01349 -0.07732 0.01904 -0.01213 14 1PX 0.17925 -0.02735 0.18703 0.17532 -0.11025 15 1PY 0.01499 -0.12952 -0.27267 -0.06223 0.28785 16 1PZ 0.01274 0.08025 -0.08461 0.39762 -0.13512 17 5 C 1S -0.01598 -0.00702 0.02130 -0.02442 0.00046 18 1PX -0.09849 0.12533 0.02494 -0.03361 -0.02226 19 1PY -0.15012 0.12274 0.11699 -0.04573 -0.14034 20 1PZ 0.22424 0.13449 0.00496 -0.19737 -0.13613 21 6 C 1S 0.00814 0.03367 -0.02934 -0.04688 -0.00078 22 1PX 0.07469 0.16769 0.18186 -0.04721 0.12692 23 1PY 0.16134 -0.07529 -0.04970 -0.01753 0.05063 24 1PZ -0.19316 -0.08541 0.07526 0.21160 0.12524 25 7 H 1S -0.09279 0.08303 -0.20503 0.07122 0.05739 26 8 H 1S 0.14942 -0.02798 0.06603 -0.07084 -0.10070 27 9 H 1S 0.00547 -0.11821 -0.14425 0.09617 0.09645 28 10 C 1S -0.01145 0.03278 0.00533 -0.01160 -0.01896 29 1PX 0.16702 -0.23323 0.24952 0.15280 -0.04673 30 1PY 0.04582 -0.13396 -0.15435 -0.10344 0.08022 31 1PZ -0.12723 0.14152 -0.08639 0.33833 0.00442 32 11 C 1S 0.01727 -0.00142 0.01593 -0.01337 -0.00930 33 1PX -0.10836 0.12970 -0.02293 0.20156 -0.13640 34 1PY -0.18823 0.09053 0.09145 -0.21111 0.05940 35 1PZ 0.04797 0.06938 0.22786 0.19852 -0.23388 36 12 H 1S -0.06539 -0.11498 -0.06103 0.11501 0.16485 37 13 H 1S -0.14484 0.08499 0.05511 0.01552 -0.00263 38 14 H 1S 0.05765 -0.05638 -0.17181 0.06773 0.05885 39 15 O 1S -0.11059 -0.04395 0.03369 0.02734 -0.01172 40 1PX 0.50942 0.26486 -0.19769 0.22667 0.03368 41 1PY -0.18981 0.09724 0.25274 0.03796 0.20438 42 1PZ 0.20150 0.35887 0.24583 -0.03825 0.48576 43 16 O 1S 0.04103 0.12000 0.00128 -0.06701 -0.04891 44 1PX -0.08122 0.07271 0.06858 0.10257 -0.07231 45 1PY -0.12461 0.13119 0.08978 0.00189 0.18110 46 1PZ 0.00828 -0.31282 0.17699 0.19527 0.30963 47 17 S 1S -0.16103 -0.06852 0.06265 0.07467 -0.03755 48 1PX 0.28650 0.15450 -0.05599 0.08483 0.01017 49 1PY 0.16793 0.18134 -0.00175 -0.06511 -0.01155 50 1PZ -0.07228 0.14452 0.12040 0.03487 -0.06475 51 1D 0 -0.02584 -0.01805 -0.06718 -0.00584 -0.12598 52 1D+1 -0.03784 -0.02474 0.00184 -0.03056 -0.06958 53 1D-1 -0.02385 0.01446 0.05238 0.00827 0.06961 54 1D+2 -0.04292 -0.02078 -0.01756 0.00501 -0.09643 55 1D-2 0.08414 0.04026 -0.05429 0.02449 -0.04808 56 18 H 1S -0.14691 0.10960 0.07999 -0.03877 -0.05444 57 19 H 1S 0.14736 -0.20864 0.17363 -0.04519 -0.03213 26 27 28 29 30 O O O O V Eigenvalues -- -0.39723 -0.38788 -0.36010 -0.32186 -0.00885 1 1 C 1S 0.00340 -0.00329 -0.02825 -0.00854 0.00753 2 1PX -0.08138 0.51001 -0.02827 0.04659 0.29205 3 1PY -0.06430 0.10213 -0.06121 -0.04330 0.09376 4 1PZ 0.04266 0.20170 0.05178 0.04029 0.09927 5 2 C 1S 0.00193 -0.00431 -0.02990 0.10676 -0.01080 6 1PX -0.01509 -0.12822 0.04929 -0.27273 0.02825 7 1PY 0.07404 -0.02075 0.05694 -0.02305 0.01047 8 1PZ -0.07646 -0.06722 -0.01339 -0.27827 0.04276 9 3 C 1S 0.03594 -0.03204 0.00657 -0.03024 -0.06112 10 1PX 0.00532 0.04866 0.15671 0.13992 -0.01245 11 1PY -0.09484 0.05849 -0.17645 -0.03615 0.10069 12 1PZ -0.03311 -0.12840 0.31364 0.07122 -0.15021 13 4 C 1S -0.08120 -0.03719 0.00091 -0.00930 0.03519 14 1PX 0.20288 0.05909 -0.17320 -0.03744 -0.16282 15 1PY 0.19447 0.11191 0.15411 0.04294 0.06469 16 1PZ 0.10861 0.01387 -0.28306 -0.05791 -0.19329 17 5 C 1S -0.00622 -0.02407 0.01472 -0.01606 0.05590 18 1PX -0.11180 -0.08329 -0.04300 0.10363 -0.20101 19 1PY -0.21582 -0.03844 0.01187 -0.06565 0.07196 20 1PZ 0.08349 0.03777 0.07855 0.01547 -0.08414 21 6 C 1S 0.05622 0.01975 0.04228 -0.02385 0.02118 22 1PX -0.03644 0.56567 -0.02138 0.14580 -0.23626 23 1PY 0.10897 0.14982 0.04176 0.03051 -0.04399 24 1PZ -0.22070 0.12496 -0.12742 0.07506 -0.10515 25 7 H 1S 0.03631 0.03322 -0.01230 0.01255 0.00140 26 8 H 1S 0.07611 0.02737 0.05029 0.03024 0.00001 27 9 H 1S 0.00805 -0.01209 -0.00816 -0.02748 0.02875 28 10 C 1S -0.02021 0.00662 -0.00343 0.01734 0.01243 29 1PX 0.03100 -0.09697 0.27816 0.10240 0.10935 30 1PY 0.06048 0.03834 -0.21368 -0.13896 -0.11689 31 1PZ 0.04091 -0.04687 0.37305 0.20820 0.17040 32 11 C 1S 0.02207 0.00874 0.00686 -0.00822 0.00194 33 1PX -0.03837 -0.03412 -0.25816 -0.06720 0.18185 34 1PY -0.15301 -0.04460 0.21497 0.07415 -0.16114 35 1PZ 0.06708 -0.01899 -0.35703 -0.11968 0.26340 36 12 H 1S 0.05485 -0.03837 -0.06181 0.06347 -0.05087 37 13 H 1S -0.10611 -0.02296 -0.04005 -0.01195 0.01229 38 14 H 1S 0.06417 0.03481 -0.00050 0.00031 -0.00429 39 15 O 1S -0.00138 0.03634 0.02092 -0.02103 -0.04712 40 1PX -0.30084 0.03289 0.16679 -0.38527 -0.17497 41 1PY 0.16913 0.02263 0.10394 -0.26087 0.21949 42 1PZ 0.03489 -0.34597 -0.08989 -0.00311 0.04082 43 16 O 1S -0.00415 -0.00308 -0.00180 0.05035 -0.14403 44 1PX 0.32347 0.16286 0.00742 -0.14348 -0.11807 45 1PY 0.57468 -0.10188 -0.04551 0.02405 -0.21140 46 1PZ -0.29843 -0.06973 -0.23662 0.21676 -0.23326 47 17 S 1S -0.01057 0.17355 0.16200 -0.35185 0.10829 48 1PX 0.03099 -0.03524 -0.09402 0.40800 0.37961 49 1PY 0.05590 -0.05071 -0.04475 0.17273 -0.05477 50 1PZ -0.01345 0.12735 0.08073 0.01676 -0.29678 51 1D 0 0.01338 0.07321 0.02514 0.03859 0.00122 52 1D+1 0.00066 0.02467 -0.01852 0.10879 0.08260 53 1D-1 0.06020 -0.00959 0.02078 -0.05798 0.06508 54 1D+2 0.05116 0.09465 0.05524 -0.08111 0.02507 55 1D-2 -0.07361 0.03582 0.06568 -0.13023 0.00385 56 18 H 1S -0.11512 -0.05135 -0.00286 0.00247 0.00660 57 19 H 1S 0.00418 -0.04718 0.01578 -0.03084 -0.01707 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 -0.02826 0.01402 -0.03587 0.06091 -0.03036 2 1PX 0.23253 0.33565 0.40180 0.07854 -0.03256 3 1PY 0.01005 0.08681 0.05033 0.11514 -0.06108 4 1PZ 0.09577 0.10613 0.15221 -0.00196 -0.00436 5 2 C 1S -0.07968 -0.04857 0.17353 0.08370 0.08322 6 1PX 0.15584 0.08161 -0.25900 -0.13892 -0.11845 7 1PY -0.00480 -0.00171 -0.02964 0.01203 -0.03632 8 1PZ 0.17854 0.07086 -0.30789 -0.18403 -0.12817 9 3 C 1S -0.03669 -0.00608 -0.01963 -0.02239 0.00395 10 1PX 0.21862 -0.04984 0.06705 -0.04090 0.27099 11 1PY -0.12217 0.06272 -0.04364 0.06087 -0.24688 12 1PZ 0.22001 -0.12304 0.05748 -0.12062 0.42312 13 4 C 1S 0.03710 0.01929 0.00745 0.01801 -0.01295 14 1PX 0.10489 -0.12784 0.06644 0.09927 -0.21258 15 1PY -0.16759 0.07331 -0.08985 -0.13138 0.20339 16 1PZ 0.19774 -0.17026 0.11040 0.16659 -0.32095 17 5 C 1S -0.01493 -0.04686 0.05235 0.00589 0.03476 18 1PX 0.01721 0.12570 -0.13304 -0.00253 -0.09282 19 1PY -0.02846 -0.05496 0.04440 -0.03197 0.06130 20 1PZ 0.02748 0.04903 -0.05045 0.03657 -0.06768 21 6 C 1S -0.01878 0.01181 -0.01308 -0.03426 0.02635 22 1PX -0.31040 -0.35885 -0.30670 -0.11759 0.07869 23 1PY -0.07515 -0.07118 -0.07450 -0.03536 0.02488 24 1PZ -0.06586 -0.13477 -0.09464 0.03293 -0.03325 25 7 H 1S 0.00505 0.00208 0.00512 0.00375 0.00323 26 8 H 1S -0.01439 -0.01030 0.04215 -0.01042 0.03201 27 9 H 1S -0.00331 -0.04308 0.01389 -0.01803 -0.01176 28 10 C 1S -0.00312 0.00027 0.02098 0.01366 0.00186 29 1PX -0.21974 0.08316 -0.06164 0.05288 -0.21989 30 1PY 0.18602 -0.06859 0.01534 -0.06749 0.17887 31 1PZ -0.32107 0.12278 -0.07521 0.08657 -0.31813 32 11 C 1S -0.01167 -0.00965 0.00281 -0.00516 0.00898 33 1PX -0.16589 0.12951 -0.07639 -0.09767 0.15536 34 1PY 0.16306 -0.10344 0.06442 0.09195 -0.14773 35 1PZ -0.27463 0.17030 -0.10612 -0.15413 0.24917 36 12 H 1S -0.01582 0.05528 0.00140 0.01792 0.02270 37 13 H 1S -0.00588 -0.01199 0.00878 0.02052 -0.00468 38 14 H 1S -0.00120 -0.00491 -0.00094 -0.00129 -0.00132 39 15 O 1S -0.03325 0.01175 0.09348 -0.15874 -0.04905 40 1PX -0.14173 0.08110 0.09809 0.11451 0.07351 41 1PY 0.07264 -0.17362 -0.15518 0.27600 0.06053 42 1PZ -0.13115 -0.18178 0.23145 -0.12875 -0.03699 43 16 O 1S -0.00013 0.13151 -0.05959 0.04601 -0.00678 44 1PX -0.00225 -0.07533 -0.02923 -0.03246 -0.14367 45 1PY -0.07827 0.21989 0.10830 0.01317 0.05460 46 1PZ -0.06154 0.15418 -0.08352 0.17435 0.04147 47 17 S 1S 0.11999 -0.05624 -0.17070 0.02720 -0.03875 48 1PX 0.37494 -0.18300 -0.28992 -0.22671 -0.13367 49 1PY 0.14528 0.27404 -0.37595 0.50137 0.20657 50 1PZ 0.14767 0.47244 -0.11938 -0.40690 -0.11402 51 1D 0 0.03313 0.02558 -0.00653 0.02091 0.03753 52 1D+1 0.00040 -0.11687 0.06178 0.04022 0.02321 53 1D-1 0.02377 0.00654 -0.10291 0.27883 0.12169 54 1D+2 0.02121 -0.00254 -0.09275 0.22017 0.05559 55 1D-2 -0.05041 -0.05662 0.07531 -0.02962 -0.03274 56 18 H 1S 0.01239 0.00838 0.00325 0.00744 -0.00491 57 19 H 1S -0.00692 -0.00568 -0.00921 -0.00994 0.00402 36 37 38 39 40 V V V V V Eigenvalues -- 0.11375 0.11655 0.12697 0.13547 0.13604 1 1 C 1S 0.12856 -0.00389 -0.11283 0.07701 0.15384 2 1PX -0.03741 0.07497 0.00155 -0.11528 -0.00819 3 1PY 0.26922 -0.08274 -0.15659 0.16929 0.34384 4 1PZ -0.14217 -0.00396 0.13668 -0.02965 -0.02400 5 2 C 1S 0.01272 0.09242 0.16619 0.08282 -0.17154 6 1PX 0.27294 0.06874 0.08691 0.29834 -0.19538 7 1PY 0.35654 -0.04692 -0.17891 0.22016 0.31049 8 1PZ -0.24586 -0.08216 0.03648 -0.20872 -0.01001 9 3 C 1S -0.15732 0.01036 -0.08577 -0.17955 -0.12838 10 1PX 0.31863 0.17972 0.02237 0.33905 -0.21055 11 1PY 0.11852 -0.09460 0.11968 0.01973 0.19390 12 1PZ -0.09923 -0.08329 0.03590 -0.15845 0.36932 13 4 C 1S -0.10671 -0.01365 -0.16740 0.11744 0.24682 14 1PX 0.22269 -0.03980 0.14880 -0.15748 -0.22672 15 1PY 0.22707 -0.04157 0.40628 -0.22504 0.24379 16 1PZ 0.04318 -0.22540 0.06122 -0.10565 0.18510 17 5 C 1S 0.04437 -0.23291 0.40810 0.06765 -0.10982 18 1PX 0.21401 0.52597 0.17946 -0.31020 0.10583 19 1PY 0.35603 -0.25547 0.18673 -0.31440 -0.13050 20 1PZ -0.21275 0.15345 0.40127 0.27937 0.16718 21 6 C 1S 0.08453 0.01662 -0.18043 -0.16229 -0.01527 22 1PX 0.01877 -0.08716 -0.14977 -0.00950 -0.09690 23 1PY 0.09828 -0.06173 -0.10915 -0.05046 0.04198 24 1PZ -0.20758 -0.10489 0.33899 0.35699 0.10157 25 7 H 1S 0.03744 0.05137 -0.01288 0.05760 -0.14451 26 8 H 1S 0.10844 0.02648 -0.09707 -0.05647 -0.06403 27 9 H 1S 0.01263 0.08999 -0.00459 0.04251 -0.19331 28 10 C 1S -0.04350 0.00438 -0.01600 0.02910 -0.00592 29 1PX 0.05241 -0.00959 0.02880 0.01250 -0.05705 30 1PY 0.07619 -0.00050 0.03847 -0.02152 0.06987 31 1PZ -0.01629 -0.04695 0.01231 -0.05215 0.02383 32 11 C 1S -0.05153 -0.04351 0.03096 -0.01015 -0.00687 33 1PX 0.07533 0.10323 0.01091 0.01418 -0.01964 34 1PY 0.04880 -0.04968 0.04214 -0.04372 0.01478 35 1PZ -0.04944 0.02035 0.05820 0.00184 0.07657 36 12 H 1S 0.01176 -0.11766 0.01487 0.00960 0.08994 37 13 H 1S 0.12805 -0.08020 -0.00558 0.01758 0.06730 38 14 H 1S 0.04494 -0.04401 0.08804 -0.04243 0.11410 39 15 O 1S 0.00761 -0.00622 -0.00474 0.01856 0.00579 40 1PX -0.00442 -0.00561 0.00373 -0.00190 -0.02461 41 1PY -0.02312 0.06980 0.01809 -0.04215 0.01366 42 1PZ -0.01318 0.06803 0.01597 0.00442 0.02532 43 16 O 1S -0.00271 0.11393 0.02646 -0.01237 0.03428 44 1PX -0.05521 0.41945 0.00040 -0.01624 0.15708 45 1PY -0.03958 -0.16191 -0.03853 0.08529 -0.04835 46 1PZ 0.02122 0.17415 -0.04092 -0.07027 0.03695 47 17 S 1S -0.00562 0.05722 0.00911 -0.01846 0.01771 48 1PX -0.00963 0.00624 -0.00584 -0.03201 0.03657 49 1PY -0.01596 -0.12831 0.00343 -0.03440 -0.07937 50 1PZ 0.03373 -0.19582 -0.03085 0.06340 -0.04851 51 1D 0 -0.04738 -0.04750 0.01911 -0.02861 0.00359 52 1D+1 0.01036 0.12049 0.04409 -0.02959 0.03305 53 1D-1 0.01356 -0.12341 -0.02701 -0.00344 -0.04875 54 1D+2 -0.02182 0.11379 0.04007 -0.00247 0.01184 55 1D-2 0.02816 0.09010 0.02322 0.02448 0.07230 56 18 H 1S -0.08582 0.02886 -0.13682 0.07012 -0.01526 57 19 H 1S -0.09092 -0.04302 -0.02508 -0.10326 0.09457 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 0.11868 -0.40278 0.05563 -0.38238 -0.08614 2 1PX -0.02907 -0.13616 0.09289 0.02034 -0.05646 3 1PY 0.32822 0.18462 0.00221 0.17314 0.11178 4 1PZ 0.02982 0.23832 -0.22754 -0.17568 0.10106 5 2 C 1S -0.26956 0.11249 -0.34003 -0.00470 -0.13817 6 1PX -0.26759 0.03136 0.05498 0.01733 0.01561 7 1PY 0.21647 -0.05320 -0.16860 -0.05708 -0.10506 8 1PZ 0.03813 0.07377 -0.21582 -0.00250 -0.12230 9 3 C 1S 0.41283 -0.02616 -0.04387 0.00997 -0.20208 10 1PX -0.03191 0.02711 -0.08765 0.02018 -0.19363 11 1PY -0.31285 -0.05798 -0.08756 0.06011 -0.21211 12 1PZ -0.08512 -0.06914 0.02487 0.00492 0.02142 13 4 C 1S -0.33719 -0.02967 -0.16514 -0.13242 0.28925 14 1PX 0.16793 0.00959 -0.12680 -0.17924 0.27653 15 1PY -0.12129 -0.06555 0.00573 0.01069 0.08471 16 1PZ -0.23701 -0.04431 0.07059 0.11687 -0.14836 17 5 C 1S 0.18905 -0.29180 -0.11817 0.14619 0.07559 18 1PX 0.08495 -0.05375 -0.03179 0.11242 0.01398 19 1PY 0.04430 0.21974 0.14642 -0.19480 -0.10028 20 1PZ 0.12137 0.13891 0.20027 -0.12670 -0.03933 21 6 C 1S -0.03778 0.31212 -0.24016 0.09551 0.03576 22 1PX -0.11051 -0.12833 0.01336 -0.10042 -0.06235 23 1PY 0.06578 0.33123 -0.02518 0.15912 0.16645 24 1PZ 0.18138 0.16328 -0.07587 0.17992 0.09516 25 7 H 1S 0.09202 0.04459 0.00444 -0.02653 -0.02502 26 8 H 1S -0.10503 0.09972 0.17510 0.45378 -0.02303 27 9 H 1S -0.06107 -0.09973 0.52424 0.03483 0.22874 28 10 C 1S -0.07985 0.03264 0.02678 -0.01776 0.13261 29 1PX 0.01918 0.00051 -0.07248 0.01563 -0.20587 30 1PY 0.04171 -0.05744 -0.09911 0.04649 -0.25419 31 1PZ -0.02226 -0.02930 -0.01517 0.02317 -0.01600 32 11 C 1S 0.06978 -0.01045 0.09764 0.09205 -0.16280 33 1PX -0.01996 -0.00673 -0.17943 -0.20126 0.36754 34 1PY -0.05370 -0.02123 -0.01183 -0.01206 0.10841 35 1PZ 0.00258 -0.00780 0.11777 0.12971 -0.17327 36 12 H 1S -0.08654 0.47498 0.29956 -0.31762 -0.13514 37 13 H 1S 0.10953 0.03687 0.18619 0.04845 0.11304 38 14 H 1S -0.12337 -0.03247 0.03653 0.07054 -0.00406 39 15 O 1S 0.00343 -0.00171 -0.00406 -0.00808 -0.00319 40 1PX -0.02292 -0.00613 -0.01983 0.07466 0.01914 41 1PY -0.00002 0.01691 0.00817 0.00420 -0.01409 42 1PZ 0.00027 0.02445 -0.00643 -0.04444 -0.04843 43 16 O 1S 0.00356 0.00699 0.00645 0.00234 -0.00501 44 1PX 0.00458 0.03198 0.01078 0.03806 0.01861 45 1PY -0.02253 -0.02336 -0.02460 -0.01911 -0.01338 46 1PZ -0.02201 0.02156 -0.01693 -0.02821 -0.03600 47 17 S 1S 0.00443 0.00450 0.00036 0.02000 0.00552 48 1PX 0.04132 0.00287 0.02209 -0.02459 0.00009 49 1PY -0.02745 -0.00318 0.01332 0.00082 0.00051 50 1PZ 0.00286 -0.02138 0.00914 -0.00365 0.00810 51 1D 0 0.02091 0.02859 -0.07600 -0.07259 -0.18683 52 1D+1 -0.02226 0.05842 -0.04426 0.08821 -0.06454 53 1D-1 0.00406 -0.07648 -0.08187 0.07008 0.06671 54 1D+2 -0.03467 0.09194 0.09975 -0.19785 -0.10213 55 1D-2 0.03782 0.05925 0.02288 -0.31727 -0.14761 56 18 H 1S 0.00533 0.03764 0.02826 0.04625 -0.17590 57 19 H 1S 0.03572 -0.03184 0.06918 -0.00640 0.15665 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 -0.02859 -0.16845 0.12183 -0.01295 0.01041 2 1PX 0.06930 0.13874 0.05864 -0.05203 0.01900 3 1PY -0.02156 -0.03191 -0.10522 -0.03730 -0.17093 4 1PZ -0.16718 -0.40660 -0.13363 0.12583 0.05889 5 2 C 1S -0.08599 0.10647 0.10758 -0.02281 0.17115 6 1PX -0.00474 -0.08760 -0.00325 0.09769 -0.03743 7 1PY -0.04780 0.09782 0.20456 -0.03566 -0.01194 8 1PZ 0.01947 0.15762 0.16239 0.02007 0.05451 9 3 C 1S 0.25961 -0.04847 -0.21392 -0.07009 -0.01158 10 1PX 0.06743 -0.05787 -0.09511 -0.01783 0.05493 11 1PY 0.24279 -0.09989 -0.26678 -0.01610 0.05968 12 1PZ 0.07642 -0.02557 -0.10735 -0.01986 -0.00238 13 4 C 1S 0.22207 0.08485 -0.08104 -0.00175 -0.00154 14 1PX 0.19208 0.11736 -0.01593 -0.04568 -0.01048 15 1PY -0.02094 0.01460 0.00330 0.00675 0.06590 16 1PZ -0.15212 -0.07779 0.00265 0.04148 0.03275 17 5 C 1S -0.05874 0.06438 -0.06132 0.08654 -0.01814 18 1PX -0.09663 -0.04561 0.00207 0.02191 0.03621 19 1PY 0.02948 -0.02226 0.08445 -0.13123 -0.01184 20 1PZ 0.14980 0.06690 0.12129 -0.15959 0.04096 21 6 C 1S -0.12950 -0.16102 -0.17493 -0.13658 -0.27379 22 1PX 0.01090 0.01456 0.04272 -0.04235 -0.02993 23 1PY -0.02650 -0.07032 -0.07193 0.33402 0.29041 24 1PZ 0.00409 0.03089 -0.10046 -0.05582 -0.11726 25 7 H 1S -0.13045 0.01196 0.16470 0.00476 -0.08683 26 8 H 1S 0.16809 0.48507 0.02380 -0.11172 -0.07240 27 9 H 1S 0.07772 -0.25180 -0.28159 0.05442 -0.14502 28 10 C 1S -0.15229 0.05675 0.13146 0.02433 -0.01106 29 1PX 0.10231 -0.05462 -0.08862 -0.03032 -0.04866 30 1PY 0.31197 -0.09237 -0.32594 -0.05568 0.06181 31 1PZ 0.12374 -0.01547 -0.12484 -0.00412 0.06839 32 11 C 1S -0.11133 -0.03601 0.02665 -0.00194 0.00286 33 1PX 0.25779 0.14584 -0.04210 -0.04764 -0.07036 34 1PY -0.06197 0.01504 0.03447 0.00074 -0.30682 35 1PZ -0.20518 -0.08615 0.05188 0.03050 -0.13396 36 12 H 1S 0.16378 -0.00388 0.14530 -0.21581 0.01038 37 13 H 1S 0.06922 0.04972 0.08002 0.40555 0.46932 38 14 H 1S -0.16580 -0.05498 0.04369 0.04011 -0.26992 39 15 O 1S -0.00700 0.00727 -0.00749 0.00935 -0.00356 40 1PX 0.09516 -0.10753 0.11287 0.00270 -0.01436 41 1PY 0.03894 -0.00574 0.02777 0.03409 -0.02742 42 1PZ 0.02459 0.04455 -0.01319 0.12923 -0.07141 43 16 O 1S -0.00326 0.00303 0.00026 0.01262 -0.00109 44 1PX 0.02199 -0.04364 0.05758 -0.08090 0.05096 45 1PY 0.00794 0.02822 -0.02237 0.07290 -0.03196 46 1PZ -0.02471 0.02771 -0.02978 0.07232 -0.03315 47 17 S 1S 0.02124 -0.02358 0.03662 -0.02046 0.00608 48 1PX -0.03085 0.04208 -0.03920 -0.01588 0.00464 49 1PY -0.00337 0.01148 -0.02193 0.01498 -0.00549 50 1PZ -0.00762 -0.00082 -0.00605 0.02291 -0.01906 51 1D 0 0.25706 0.09185 0.13749 0.58079 -0.38306 52 1D+1 0.28819 -0.26219 0.37251 0.13307 -0.11125 53 1D-1 -0.07721 -0.03834 0.02049 -0.23727 0.14523 54 1D+2 -0.09237 0.20458 -0.24711 0.28798 -0.12267 55 1D-2 -0.31077 0.38899 -0.35160 0.07028 0.02328 56 18 H 1S 0.00636 -0.06438 -0.03124 0.02332 0.28103 57 19 H 1S 0.00662 0.02712 0.00490 0.01770 0.04800 51 52 53 54 55 V V V V V Eigenvalues -- 0.21349 0.22116 0.22384 0.22817 0.23225 1 1 C 1S -0.00258 0.00078 -0.01589 -0.03748 -0.01604 2 1PX 0.02306 0.00774 0.00853 -0.01429 -0.00064 3 1PY -0.09002 -0.04281 0.02635 0.00622 0.00863 4 1PZ 0.01488 -0.00793 -0.01488 0.00690 -0.03250 5 2 C 1S 0.03952 0.07008 -0.06555 -0.07637 -0.05982 6 1PX -0.08175 0.01269 -0.04276 0.06469 0.00949 7 1PY -0.03782 0.01442 -0.04776 -0.09729 0.00100 8 1PZ 0.04228 0.02433 -0.02540 -0.01952 0.09695 9 3 C 1S 0.15734 0.09447 0.00553 -0.00626 0.03272 10 1PX 0.00808 0.13284 -0.11160 -0.02730 -0.01526 11 1PY 0.08047 -0.00201 0.10536 0.01676 0.04679 12 1PZ 0.04371 -0.09580 0.13922 0.01280 0.03185 13 4 C 1S 0.04333 -0.02002 0.13365 0.01707 0.03106 14 1PX -0.04476 0.10849 0.11170 -0.01263 -0.00398 15 1PY -0.15150 -0.09999 0.11245 0.00822 -0.00749 16 1PZ -0.07287 -0.13656 -0.01148 0.00848 0.01483 17 5 C 1S -0.09310 -0.01586 0.03789 -0.01960 0.07523 18 1PX -0.04086 -0.03148 0.00593 0.02054 -0.07346 19 1PY -0.07070 0.01593 -0.00033 -0.02659 -0.03620 20 1PZ 0.03649 0.04188 0.00764 0.00619 -0.07705 21 6 C 1S -0.17216 -0.04794 0.00816 0.00703 0.00079 22 1PX -0.01316 0.00480 -0.00794 -0.01031 0.00965 23 1PY 0.19132 0.01841 -0.01201 0.03180 0.00167 24 1PZ -0.07575 -0.01259 0.02713 0.01220 0.01427 25 7 H 1S 0.13605 -0.11591 0.54724 0.01857 0.14069 26 8 H 1S -0.01799 0.00234 0.02537 0.01516 0.03242 27 9 H 1S -0.04947 -0.06092 0.05148 0.11763 -0.01430 28 10 C 1S 0.00099 -0.18422 -0.23623 0.00233 -0.13991 29 1PX 0.29486 -0.25640 0.27314 0.02587 0.00874 30 1PY 0.11082 0.05006 -0.18874 -0.00786 -0.04846 31 1PZ -0.13732 0.20866 -0.29176 -0.01754 -0.03129 32 11 C 1S 0.03006 -0.42349 -0.33730 0.01478 0.03894 33 1PX 0.11644 -0.12983 -0.07395 0.00921 0.03594 34 1PY 0.39960 0.16212 -0.16428 -0.00630 0.01536 35 1PZ 0.16693 0.19307 -0.04311 -0.00902 -0.02038 36 12 H 1S 0.03940 0.02750 -0.02793 0.00066 -0.06934 37 13 H 1S 0.29733 0.04905 -0.01795 0.01871 -0.00095 38 14 H 1S 0.30902 0.53180 0.12103 -0.02072 -0.03270 39 15 O 1S -0.00298 0.00005 -0.00126 -0.00511 0.00484 40 1PX -0.00818 -0.00496 -0.00568 -0.05632 0.01972 41 1PY -0.00908 -0.00576 0.00475 -0.01628 -0.03802 42 1PZ -0.03414 -0.01030 0.00342 -0.05705 -0.03459 43 16 O 1S -0.00288 -0.00184 -0.00283 0.01497 0.01350 44 1PX 0.04289 0.00413 0.00091 0.05263 -0.12011 45 1PY -0.01519 0.00495 -0.01146 0.04940 0.13477 46 1PZ -0.01753 -0.00512 -0.00630 0.05035 0.00898 47 17 S 1S 0.00435 0.00028 -0.00023 0.00519 -0.01852 48 1PX 0.00692 -0.00199 0.00719 -0.00425 -0.00576 49 1PY -0.00486 0.00054 -0.00228 0.03606 0.06203 50 1PZ -0.01782 -0.00046 -0.00940 0.03308 0.10414 51 1D 0 -0.18306 -0.03944 0.03562 0.24172 -0.47478 52 1D+1 -0.09408 0.02498 -0.09585 0.30059 0.66808 53 1D-1 0.06491 0.04299 -0.00257 0.42835 -0.16265 54 1D+2 -0.06188 -0.03947 -0.00553 -0.52266 0.30822 55 1D-2 -0.00748 0.05236 -0.03294 0.57781 0.22717 56 18 H 1S -0.38149 0.20879 0.38816 -0.00817 -0.05956 57 19 H 1S -0.31396 0.38571 -0.14383 -0.02469 0.09206 56 57 V V Eigenvalues -- 0.23516 0.26766 1 1 C 1S 0.00937 -0.00224 2 1PX 0.00267 -0.00189 3 1PY 0.02587 0.00382 4 1PZ -0.02666 -0.01066 5 2 C 1S -0.07369 -0.03948 6 1PX -0.02610 0.02423 7 1PY 0.01267 -0.00177 8 1PZ 0.03222 0.04143 9 3 C 1S -0.02691 0.00654 10 1PX -0.12059 -0.00980 11 1PY -0.17716 0.00119 12 1PZ -0.01583 0.00064 13 4 C 1S 0.01064 -0.00210 14 1PX 0.12367 0.00008 15 1PY 0.03510 0.00226 16 1PZ -0.06154 -0.00324 17 5 C 1S 0.05209 -0.02746 18 1PX -0.00780 0.03131 19 1PY 0.02087 0.00338 20 1PZ -0.00421 0.02847 21 6 C 1S 0.00183 -0.00402 22 1PX 0.00248 -0.00171 23 1PY -0.02700 -0.00297 24 1PZ 0.01704 0.00071 25 7 H 1S -0.36974 0.00160 26 8 H 1S 0.01487 0.00618 27 9 H 1S 0.03153 0.00675 28 10 C 1S 0.50614 -0.00074 29 1PX 0.12819 0.00313 30 1PY 0.15226 0.00044 31 1PZ -0.01069 -0.00127 32 11 C 1S -0.27161 -0.00066 33 1PX -0.08485 0.00028 34 1PY -0.06367 0.00002 35 1PZ 0.02227 0.00079 36 12 H 1S -0.02542 0.01386 37 13 H 1S -0.02271 0.00010 38 14 H 1S 0.16717 0.00017 39 15 O 1S 0.00078 0.13330 40 1PX 0.00636 -0.00681 41 1PY -0.00608 -0.30373 42 1PZ -0.00689 0.16191 43 16 O 1S 0.00293 -0.01706 44 1PX -0.03537 0.05648 45 1PY 0.03008 -0.08043 46 1PZ -0.00099 -0.02621 47 17 S 1S -0.00298 -0.06903 48 1PX 0.00292 0.04033 49 1PY 0.01648 -0.22335 50 1PZ 0.02918 0.10471 51 1D 0 -0.08907 0.07371 52 1D+1 0.16759 0.08502 53 1D-1 -0.04601 0.71639 54 1D+2 0.06923 0.47441 55 1D-2 0.04520 -0.16689 56 18 H 1S 0.29070 0.00036 57 19 H 1S -0.48813 -0.00164 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX -0.02595 0.99174 3 1PY -0.01528 0.00323 0.94888 4 1PZ 0.07203 -0.02382 -0.00449 1.04550 5 2 C 1S 0.23649 -0.04854 0.41053 -0.17193 1.13437 6 1PX 0.03825 0.18107 0.07715 0.02250 -0.06424 7 1PY -0.43480 0.07854 -0.59011 0.25333 0.03827 8 1PZ 0.17208 0.03882 0.29128 0.00312 -0.01726 9 3 C 1S -0.00144 0.00856 0.00096 0.00771 0.23762 10 1PX 0.00041 -0.00687 0.00744 -0.01643 -0.37884 11 1PY -0.00247 -0.03095 -0.01129 0.00238 -0.11128 12 1PZ 0.00412 0.02132 0.01337 -0.00036 0.17446 13 4 C 1S -0.01524 -0.04212 -0.01463 -0.00537 -0.01489 14 1PX 0.00748 0.04169 0.00607 0.00965 0.00568 15 1PY 0.00454 0.05758 0.01065 0.01544 -0.01755 16 1PZ -0.00964 0.00617 -0.01345 0.00514 -0.01281 17 5 C 1S 0.00155 -0.01792 -0.00453 0.00184 -0.03820 18 1PX -0.00325 0.01594 -0.00123 0.01247 0.02457 19 1PY -0.00269 -0.01593 -0.00101 -0.02565 -0.01273 20 1PZ -0.00649 -0.00475 0.02133 0.02002 -0.00723 21 6 C 1S 0.31990 0.18839 -0.34964 -0.31519 -0.00258 22 1PX -0.18722 0.74420 0.34272 0.40985 0.01458 23 1PY 0.34617 0.33998 -0.18490 -0.24481 -0.00966 24 1PZ 0.32021 0.41168 -0.29110 -0.08288 0.00294 25 7 H 1S 0.00224 0.00004 0.00303 -0.00237 -0.01969 26 8 H 1S 0.58186 -0.22751 -0.13356 0.74384 -0.01811 27 9 H 1S -0.00379 0.00382 0.00283 0.00489 0.53717 28 10 C 1S 0.01429 -0.01023 0.01857 -0.01299 -0.01576 29 1PX -0.03192 0.00331 -0.04800 0.01933 0.03413 30 1PY 0.00481 0.02288 0.01429 0.00526 0.00247 31 1PZ -0.03547 -0.01522 -0.05988 0.01624 -0.00601 32 11 C 1S 0.00347 0.00581 0.00357 0.00017 0.01759 33 1PX -0.00721 -0.03094 -0.01018 -0.00691 -0.02146 34 1PY 0.00150 0.01320 0.00390 0.00420 0.00260 35 1PZ 0.00116 -0.02452 -0.00619 -0.01011 0.01308 36 12 H 1S 0.03602 0.02281 -0.02902 -0.02834 0.01299 37 13 H 1S -0.01641 -0.00951 0.00245 0.01247 0.04376 38 14 H 1S -0.00126 0.00434 -0.00060 0.00193 -0.00842 39 15 O 1S 0.00987 -0.01047 0.01018 -0.01196 0.00809 40 1PX 0.00093 0.02425 0.01653 0.00771 -0.09586 41 1PY -0.01764 0.01576 -0.02160 0.01708 -0.02863 42 1PZ 0.02406 -0.01200 0.02943 -0.02281 -0.09199 43 16 O 1S -0.00546 0.01822 0.00304 0.01283 0.01393 44 1PX -0.00497 0.07079 0.02518 0.03168 -0.01369 45 1PY 0.00100 -0.03237 0.00208 -0.01095 -0.02383 46 1PZ -0.02476 0.07899 0.00357 0.04029 -0.02149 47 17 S 1S -0.00781 0.03394 -0.00066 0.01808 0.06620 48 1PX 0.00681 -0.02672 -0.01769 -0.00825 0.26113 49 1PY -0.02456 0.02322 -0.02536 0.03910 0.05931 50 1PZ 0.00844 -0.01312 0.00581 -0.00472 0.26282 51 1D 0 -0.00105 -0.01367 -0.00183 -0.00257 0.06093 52 1D+1 -0.00001 -0.01453 -0.00363 -0.00835 0.08327 53 1D-1 -0.01751 0.01077 -0.02716 0.01852 -0.01310 54 1D+2 -0.00967 0.01267 -0.00735 0.01353 0.02206 55 1D-2 -0.00535 0.00572 -0.00623 0.00689 -0.02220 56 18 H 1S -0.00121 -0.01192 -0.00268 -0.00299 0.00498 57 19 H 1S -0.00349 0.00616 -0.00402 0.00533 0.05277 6 7 8 9 10 6 1PX 1.08974 7 1PY -0.01680 1.06049 8 1PZ 0.02610 0.05201 1.13005 9 3 C 1S 0.41779 0.12985 -0.18728 1.08586 10 1PX -0.47874 -0.20471 0.29988 0.00739 0.92592 11 1PY -0.19962 0.03337 0.05189 -0.00488 -0.00833 12 1PZ 0.32756 0.07800 0.00435 -0.00911 0.02574 13 4 C 1S -0.02663 -0.00128 0.01866 0.27932 0.17068 14 1PX 0.01128 0.01111 -0.00269 -0.16003 0.04113 15 1PY -0.02783 0.00239 0.03107 0.32445 0.17076 16 1PZ -0.02915 -0.00617 0.01404 0.30263 0.23316 17 5 C 1S 0.01040 0.01905 0.02172 -0.00991 -0.01030 18 1PX -0.07105 -0.01127 -0.03962 -0.02218 0.00593 19 1PY 0.00577 -0.02390 0.02513 -0.01771 -0.02709 20 1PZ -0.02726 0.02836 -0.04281 -0.01004 -0.00621 21 6 C 1S -0.00259 0.01091 0.00671 -0.01416 0.00388 22 1PX -0.04842 -0.03257 -0.02851 -0.04761 0.06436 23 1PY -0.01038 0.02189 -0.02243 -0.02037 0.02079 24 1PZ -0.02164 0.01310 0.00015 -0.01163 0.03133 25 7 H 1S -0.02394 -0.00883 0.01032 -0.00770 -0.02321 26 8 H 1S -0.00111 0.02730 -0.01694 0.02521 -0.03735 27 9 H 1S -0.28842 0.54077 0.53669 0.00204 -0.00205 28 10 C 1S -0.01246 -0.01700 -0.00674 0.33657 0.22185 29 1PX 0.01566 0.01375 -0.03372 -0.23675 0.20752 30 1PY 0.03721 0.00168 0.00748 -0.46204 -0.45954 31 1PZ -0.02169 0.00450 -0.02943 -0.11374 0.23620 32 11 C 1S 0.03193 0.00851 -0.01430 -0.01074 -0.00627 33 1PX -0.03652 -0.01074 0.01365 0.01533 0.00002 34 1PY -0.00174 -0.00048 -0.00001 -0.02092 0.00115 35 1PZ 0.02559 0.00939 -0.01157 -0.01399 -0.00430 36 12 H 1S -0.00002 -0.00511 0.00084 0.03595 0.02151 37 13 H 1S 0.00880 -0.07460 0.02997 0.00664 -0.00371 38 14 H 1S -0.01351 -0.00259 0.00874 0.05440 0.03092 39 15 O 1S -0.01210 -0.01693 -0.00247 -0.00443 0.00525 40 1PX 0.10909 0.01780 0.15973 -0.01641 0.01442 41 1PY 0.03976 0.01691 0.00698 0.01950 -0.01810 42 1PZ 0.12045 -0.00541 0.12912 -0.00207 0.00339 43 16 O 1S -0.03407 0.00736 -0.01844 -0.00983 0.00928 44 1PX 0.01273 -0.01008 0.00829 -0.01245 0.02200 45 1PY 0.02828 0.01493 0.06256 -0.01483 0.01881 46 1PZ 0.02006 0.00528 0.04561 -0.02380 0.01963 47 17 S 1S -0.10733 -0.01148 -0.14577 0.01137 -0.00782 48 1PX -0.28319 -0.03824 -0.44860 0.01273 -0.02770 49 1PY -0.09082 0.07780 -0.10601 -0.00018 -0.00950 50 1PZ -0.36913 -0.04001 -0.35053 -0.01769 0.02781 51 1D 0 -0.10868 -0.00660 -0.07615 -0.01342 0.01968 52 1D+1 -0.09437 -0.01862 -0.13978 0.00294 -0.01515 53 1D-1 0.01933 0.04940 0.02001 0.00761 -0.01189 54 1D+2 -0.01043 0.00500 -0.05666 0.01243 -0.02199 55 1D-2 0.03617 0.02208 0.03610 0.00568 -0.01198 56 18 H 1S 0.00504 0.00049 -0.00485 -0.01685 -0.01096 57 19 H 1S 0.07238 0.02998 -0.02768 -0.01016 0.01443 11 12 13 14 15 11 1PY 0.95255 12 1PZ -0.00379 0.94797 13 4 C 1S -0.31958 -0.30145 1.10902 14 1PX 0.13442 0.20972 -0.02339 0.97873 15 1PY -0.22670 -0.38902 -0.01161 -0.00458 0.97778 16 1PZ -0.36643 -0.13430 0.00961 0.00789 -0.00833 17 5 C 1S 0.01058 0.00852 0.24064 -0.26260 -0.34735 18 1PX 0.02642 0.01751 0.26974 -0.16341 -0.38365 19 1PY 0.01546 0.02443 0.38218 -0.37861 -0.40473 20 1PZ 0.00190 0.00673 0.03268 -0.00497 -0.05984 21 6 C 1S 0.01032 -0.00229 -0.01073 0.00985 0.01213 22 1PX 0.02671 -0.03700 0.00017 0.00579 -0.01789 23 1PY 0.01057 -0.01104 -0.00928 0.01214 0.00635 24 1PZ -0.00058 -0.00975 0.02199 -0.02617 -0.03260 25 7 H 1S -0.00228 0.00922 0.05397 -0.02329 0.05605 26 8 H 1S -0.00739 0.00779 0.00303 -0.00070 -0.00183 27 9 H 1S 0.00590 0.01064 0.03865 -0.01967 0.03720 28 10 C 1S 0.42957 0.10600 -0.01144 0.00226 -0.01331 29 1PX -0.46123 0.23736 -0.00698 0.00413 -0.00157 30 1PY -0.26162 -0.39863 0.02213 -0.01788 0.02120 31 1PZ -0.40099 0.55771 0.01897 -0.00990 0.00632 32 11 C 1S 0.00718 0.00751 0.33601 0.42335 0.04176 33 1PX -0.01898 -0.00844 -0.44965 -0.18820 -0.23185 34 1PY 0.01630 0.00703 -0.04001 -0.22887 0.29772 35 1PZ 0.01530 0.01442 0.27462 0.62811 -0.23886 36 12 H 1S -0.03491 -0.03590 -0.01624 0.02105 0.02164 37 13 H 1S -0.00630 0.00345 0.02750 -0.02895 -0.03024 38 14 H 1S -0.05054 -0.05003 -0.00921 -0.01596 -0.01457 39 15 O 1S 0.00120 -0.00049 0.00331 -0.00318 -0.00617 40 1PX 0.00983 0.00006 0.01190 -0.01240 -0.01341 41 1PY -0.01207 0.01158 -0.01180 0.00787 0.02310 42 1PZ -0.00133 -0.00082 0.00688 -0.01015 -0.00449 43 16 O 1S 0.00638 0.00234 0.01043 0.00283 -0.02815 44 1PX -0.00064 0.01099 -0.04710 0.02907 0.05653 45 1PY 0.00701 -0.00999 -0.05067 0.02411 0.06310 46 1PZ 0.01384 0.00196 0.00135 0.00468 -0.00996 47 17 S 1S -0.01250 0.01803 -0.00842 0.00363 0.01235 48 1PX -0.00020 -0.03988 -0.02588 0.01863 0.03118 49 1PY 0.01002 -0.01240 -0.00677 0.01820 0.00495 50 1PZ 0.01026 0.00120 0.00262 0.01352 -0.02414 51 1D 0 0.00773 -0.00845 -0.00215 0.00503 -0.00016 52 1D+1 0.00135 -0.00567 -0.00087 0.00211 -0.00822 53 1D-1 -0.00389 0.00226 -0.00549 0.00302 0.01187 54 1D+2 -0.00664 0.00180 -0.00868 0.00714 0.01165 55 1D-2 -0.00145 0.00456 0.00889 -0.00825 -0.00892 56 18 H 1S 0.01565 0.01682 -0.00581 -0.00644 0.01558 57 19 H 1S -0.00903 -0.01955 -0.01609 0.00651 -0.01908 16 17 18 19 20 16 1PZ 0.98159 17 5 C 1S -0.04102 1.10019 18 1PX -0.01533 0.09158 0.81678 19 1PY -0.07589 -0.06474 0.02171 0.97643 20 1PZ 0.10856 -0.01400 -0.08202 0.07713 0.95004 21 6 C 1S 0.00424 0.23390 -0.10696 -0.15128 0.42365 22 1PX 0.02749 0.08734 0.12908 -0.05662 0.19598 23 1PY 0.02317 0.15155 -0.03961 -0.00010 0.22227 24 1PZ -0.00110 -0.41272 0.18845 0.24467 -0.56573 25 7 H 1S 0.04917 -0.00750 -0.00851 -0.01231 -0.00229 26 8 H 1S 0.00430 0.04393 -0.01326 -0.02705 0.07542 27 9 H 1S 0.03230 0.01372 -0.00247 0.00161 0.00418 28 10 C 1S -0.00976 0.01741 0.02266 0.02750 0.00434 29 1PX 0.00147 -0.01000 -0.00800 -0.01512 -0.00113 30 1PY 0.02090 -0.02095 -0.03498 -0.03114 -0.00518 31 1PZ 0.01789 -0.01034 -0.00083 -0.01191 0.00103 32 11 C 1S -0.25458 -0.01917 -0.00937 -0.00345 0.00856 33 1PX 0.62752 0.01497 0.02498 0.02294 0.00646 34 1PY -0.24496 0.03500 -0.00467 0.02056 -0.00010 35 1PZ 0.39341 -0.00845 0.02008 -0.01743 0.00054 36 12 H 1S -0.00322 0.55243 0.26439 -0.56355 -0.50950 37 13 H 1S -0.00818 -0.02252 0.01324 0.00186 -0.01858 38 14 H 1S -0.00289 -0.02087 -0.01543 -0.02245 -0.00192 39 15 O 1S 0.00054 0.00094 0.00192 0.00104 0.00244 40 1PX -0.00009 0.00189 -0.03653 0.01848 -0.01055 41 1PY -0.00370 -0.00001 0.02369 -0.01246 -0.00434 42 1PZ -0.00264 -0.01170 0.05185 -0.02177 0.01644 43 16 O 1S 0.01215 0.07381 -0.24945 0.09529 -0.10660 44 1PX -0.00398 0.32778 -0.55012 0.28007 -0.30245 45 1PY -0.00666 -0.08624 0.19591 0.07716 0.06374 46 1PZ 0.00419 0.17585 -0.36443 0.12148 -0.01430 47 17 S 1S -0.00261 0.04105 -0.07612 0.02241 -0.04562 48 1PX -0.00368 0.00562 0.05048 -0.03882 0.01300 49 1PY 0.01077 -0.03730 0.00771 0.00366 0.01968 50 1PZ 0.01648 -0.01320 -0.04222 0.03479 0.00334 51 1D 0 0.00387 -0.01049 0.01559 -0.00464 0.00609 52 1D+1 -0.00119 -0.00698 0.01097 -0.00872 0.00547 53 1D-1 -0.00185 -0.00614 0.03282 -0.01842 0.01013 54 1D+2 0.00075 0.00748 -0.03383 0.01885 -0.01118 55 1D-2 -0.00071 -0.00234 -0.01111 0.00575 -0.00340 56 18 H 1S 0.01043 0.05585 0.04936 0.06357 0.00037 57 19 H 1S -0.01536 0.00485 0.00095 0.00723 0.00049 21 22 23 24 25 21 6 C 1S 1.12912 22 1PX 0.01872 1.03394 23 1PY -0.06714 -0.00362 1.07395 24 1PZ -0.01085 0.01148 -0.01818 1.01317 25 7 H 1S -0.00086 0.00532 0.00097 0.00250 0.83919 26 8 H 1S -0.01598 0.01192 -0.01500 -0.01282 -0.00204 27 9 H 1S 0.03753 -0.02536 0.03148 0.02643 0.01718 28 10 C 1S 0.00207 0.01002 0.00280 0.00243 0.55683 29 1PX -0.00439 -0.02213 -0.00621 -0.00690 -0.32754 30 1PY -0.00189 -0.00493 -0.00270 -0.00186 0.52079 31 1PZ -0.00533 -0.01383 -0.00474 -0.00456 0.52326 32 11 C 1S 0.01544 -0.00214 0.00804 -0.02544 0.00639 33 1PX -0.03699 -0.01089 -0.01941 0.05632 0.00327 34 1PY 0.01325 0.01941 0.01076 -0.01612 0.00366 35 1PZ -0.02208 -0.02772 -0.01538 0.02691 0.00132 36 12 H 1S -0.01965 -0.00910 -0.01161 0.02687 0.00924 37 13 H 1S 0.58245 0.11018 -0.76095 0.16539 -0.00003 38 14 H 1S 0.00380 0.00149 0.00344 -0.00533 0.00691 39 15 O 1S -0.00217 -0.00834 -0.00248 0.00432 0.00036 40 1PX 0.00442 -0.04122 -0.00759 -0.01505 -0.00053 41 1PY 0.00398 0.00538 0.00440 -0.01426 0.00005 42 1PZ 0.00006 -0.05611 -0.00960 -0.01319 0.00053 43 16 O 1S 0.00868 0.03897 0.00580 -0.00552 -0.00078 44 1PX 0.01607 0.00708 -0.00591 -0.01477 0.00085 45 1PY 0.03122 0.01096 0.00902 -0.03927 0.00157 46 1PZ -0.06326 -0.03374 -0.03054 0.07994 -0.00118 47 17 S 1S 0.00045 0.01199 0.00372 -0.00239 0.00012 48 1PX -0.01457 0.08340 0.01262 0.03382 0.00468 49 1PY 0.00785 0.07308 0.01269 0.00028 0.00010 50 1PZ -0.00565 0.08163 0.00883 0.03638 0.00161 51 1D 0 0.00566 0.02721 0.00658 -0.00349 0.00127 52 1D+1 -0.00533 0.02234 0.00240 0.01022 -0.00020 53 1D-1 0.00422 0.00528 0.00621 -0.00711 -0.00097 54 1D+2 0.00888 0.02246 0.00645 -0.01295 -0.00053 55 1D-2 0.00646 -0.01048 0.00081 -0.01046 -0.00135 56 18 H 1S -0.00674 0.00129 -0.00454 0.01275 -0.00226 57 19 H 1S -0.00112 -0.01528 -0.00460 -0.00463 0.00719 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S -0.01278 0.82108 28 10 C 1S -0.00294 -0.01016 1.12038 29 1PX 0.01198 -0.00133 0.03168 1.10700 30 1PY -0.00276 0.01412 0.05604 -0.02073 1.04192 31 1PZ 0.01221 0.00080 0.01804 -0.05280 0.01403 32 11 C 1S 0.00388 -0.00522 -0.01604 -0.01399 0.00117 33 1PX -0.00720 0.00488 -0.00646 -0.06995 0.04840 34 1PY 0.00211 -0.00044 -0.01295 0.04124 -0.05209 35 1PZ -0.00278 -0.00580 -0.00583 -0.09154 0.07934 36 12 H 1S -0.01429 0.00806 -0.00670 0.00294 0.00811 37 13 H 1S -0.00795 -0.00972 0.00373 -0.00583 -0.00042 38 14 H 1S 0.00020 0.00852 0.00571 0.00527 0.00200 39 15 O 1S -0.00314 -0.00027 0.00123 0.00099 -0.00423 40 1PX -0.01208 0.01670 -0.00321 -0.01033 0.00859 41 1PY 0.00574 -0.01322 -0.00503 -0.00784 0.01782 42 1PZ -0.01722 -0.01417 -0.00521 -0.00975 0.01577 43 16 O 1S 0.00620 0.01126 0.00336 0.00055 -0.00821 44 1PX 0.00415 -0.01004 -0.00010 -0.00061 -0.00090 45 1PY 0.00087 0.03388 -0.00295 0.00369 -0.00162 46 1PZ -0.00244 0.03233 0.00330 -0.00553 -0.00477 47 17 S 1S 0.01434 -0.00069 0.00322 0.00049 -0.00475 48 1PX 0.02801 -0.03154 0.01257 0.04424 -0.05174 49 1PY 0.01579 0.02445 0.00124 0.01275 -0.01335 50 1PZ 0.02215 0.01815 0.01593 0.02512 -0.05221 51 1D 0 0.00560 0.01338 0.00479 0.00728 -0.01568 52 1D+1 0.00497 -0.01557 0.00365 0.00894 -0.00991 53 1D-1 0.00601 0.02341 -0.00457 0.00022 0.00788 54 1D+2 0.00855 -0.01251 -0.00181 0.00057 0.00591 55 1D-2 -0.00004 0.00616 -0.00260 -0.00441 0.00787 56 18 H 1S -0.00037 -0.00231 0.00114 0.00581 -0.00734 57 19 H 1S 0.00587 0.00721 0.55475 0.69478 0.21467 31 32 33 34 35 31 1PZ 1.09081 32 11 C 1S 0.00796 1.12114 33 1PX -0.08418 0.05941 1.03337 34 1PY 0.08745 0.00404 0.02610 1.12303 35 1PZ -0.13295 -0.03468 0.00162 0.05310 1.03425 36 12 H 1S 0.00494 -0.00866 0.00729 -0.00647 -0.00341 37 13 H 1S -0.00640 -0.00294 0.00905 -0.00203 0.00509 38 14 H 1S -0.00140 0.55701 0.23380 -0.58169 -0.51021 39 15 O 1S 0.00336 -0.00077 0.00084 0.00099 -0.00123 40 1PX -0.01504 -0.00032 0.00934 -0.00659 0.00975 41 1PY -0.01726 0.00110 -0.00693 0.00299 -0.00416 42 1PZ -0.01749 -0.00376 -0.00183 0.00774 -0.01155 43 16 O 1S 0.00393 0.00489 0.00635 -0.01181 0.01921 44 1PX 0.00099 0.01922 0.02856 -0.04967 0.08576 45 1PY 0.00551 0.00080 0.01005 -0.00996 0.01821 46 1PZ -0.00480 0.01148 0.01099 -0.02399 0.03865 47 17 S 1S 0.00272 0.00482 -0.00162 -0.00584 0.01130 48 1PX 0.07104 0.00286 -0.01165 0.00285 -0.00204 49 1PY 0.01788 0.00214 -0.00034 -0.00510 0.00407 50 1PZ 0.05340 0.00190 0.00286 -0.00494 0.00549 51 1D 0 0.01666 -0.00070 0.00075 -0.00016 -0.00062 52 1D+1 0.01260 0.00044 -0.00252 0.00232 -0.00224 53 1D-1 -0.00600 -0.00013 -0.00361 0.00231 -0.00350 54 1D+2 -0.00354 0.00328 0.00030 -0.00517 0.00786 55 1D-2 -0.00995 0.00004 0.00094 0.00020 -0.00021 56 18 H 1S -0.00624 0.55401 0.47803 0.64879 0.06852 57 19 H 1S -0.35152 0.00023 -0.00083 0.00707 0.00785 36 37 38 39 40 36 12 H 1S 0.85108 37 13 H 1S -0.00729 0.83581 38 14 H 1S 0.01900 -0.00255 0.84308 39 15 O 1S 0.00209 0.00255 -0.00037 1.88300 40 1PX -0.02892 0.00213 -0.00022 0.00451 1.73934 41 1PY 0.02286 -0.00601 0.00095 0.23643 0.06487 42 1PZ 0.02359 0.00030 -0.00066 -0.13566 0.00819 43 16 O 1S -0.01084 0.01037 -0.00015 0.01446 -0.06468 44 1PX -0.01468 0.02733 0.00598 -0.03206 -0.00096 45 1PY -0.00432 -0.00597 0.00453 -0.02765 -0.16024 46 1PZ -0.00398 0.03004 0.00147 0.05289 -0.12494 47 17 S 1S 0.01533 0.00474 0.00049 0.07824 0.09578 48 1PX 0.07029 -0.00020 0.00065 0.02258 0.42985 49 1PY -0.05165 -0.00772 0.00136 0.30736 -0.09434 50 1PZ -0.05249 0.01005 -0.00032 -0.18187 -0.00637 51 1D 0 -0.00840 -0.00153 0.00037 -0.01115 -0.01734 52 1D+1 0.00001 0.00023 -0.00141 0.00056 -0.18198 53 1D-1 0.01732 -0.00731 0.00056 -0.05278 0.02014 54 1D+2 -0.01797 -0.00140 0.00089 -0.05340 0.05847 55 1D-2 -0.02073 -0.00183 -0.00068 -0.00355 0.32997 56 18 H 1S 0.00194 0.00679 0.00362 0.00117 0.00252 57 19 H 1S -0.00337 0.00060 -0.00187 -0.00096 0.00016 41 42 43 44 45 41 1PY 1.41170 42 1PZ 0.15229 1.61867 43 16 O 1S 0.03686 0.08436 1.88038 44 1PX 0.01458 -0.07195 -0.11773 1.42523 45 1PY 0.18939 0.06939 -0.07160 0.21878 1.61762 46 1PZ -0.00910 0.10336 -0.18003 -0.14539 -0.12681 47 17 S 1S -0.20394 0.10858 0.00611 -0.06749 0.15446 48 1PX -0.20796 0.05020 0.13880 -0.02368 0.40263 49 1PY -0.43348 0.55690 -0.15331 0.27328 -0.18183 50 1PZ 0.58279 0.17676 -0.13767 0.14197 -0.36174 51 1D 0 -0.09359 -0.25912 -0.00788 0.03643 -0.02578 52 1D+1 -0.05544 -0.06764 -0.00180 -0.00986 -0.08902 53 1D-1 0.26123 0.06778 0.03890 -0.04719 0.15117 54 1D+2 0.09398 -0.25040 -0.04079 0.13540 0.02851 55 1D-2 -0.00552 -0.04667 -0.03545 0.02900 -0.15867 56 18 H 1S -0.00302 0.00288 0.00081 -0.01421 -0.00893 57 19 H 1S 0.00483 0.00145 -0.00167 -0.00321 -0.00366 46 47 48 49 50 46 1PZ 1.64917 47 17 S 1S 0.03077 1.85370 48 1PX 0.31237 -0.28158 1.03371 49 1PY -0.32204 -0.14138 0.12086 0.76811 50 1PZ -0.06175 0.10233 0.00621 0.00758 0.80303 51 1D 0 -0.13142 0.00509 0.02899 -0.01666 0.01681 52 1D+1 0.00153 -0.04025 0.03668 0.04953 0.07979 53 1D-1 0.00295 0.02967 -0.01881 -0.12654 0.07386 54 1D+2 -0.15002 0.07206 -0.05993 -0.10674 0.07593 55 1D-2 -0.16010 0.07059 -0.04441 0.01102 0.03304 56 18 H 1S -0.00331 -0.00253 -0.00535 -0.00363 -0.00037 57 19 H 1S -0.00333 0.00183 -0.00349 -0.00024 -0.00852 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.03000 0.05177 53 1D-1 -0.02661 -0.02403 0.06994 54 1D+2 0.04727 0.00171 0.01427 0.08304 55 1D-2 0.01340 -0.02969 -0.00946 0.03482 0.09436 56 18 H 1S -0.00066 0.00097 -0.00128 -0.00266 0.00185 57 19 H 1S -0.00426 0.00067 0.00320 0.00313 0.00282 56 57 56 18 H 1S 0.83930 57 19 H 1S 0.03325 0.83723 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10956 2 1PX 0.00000 0.99174 3 1PY 0.00000 0.00000 0.94888 4 1PZ 0.00000 0.00000 0.00000 1.04550 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 1.08974 7 1PY 0.00000 1.06049 8 1PZ 0.00000 0.00000 1.13005 9 3 C 1S 0.00000 0.00000 0.00000 1.08586 10 1PX 0.00000 0.00000 0.00000 0.00000 0.92592 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 0.95255 12 1PZ 0.00000 0.94797 13 4 C 1S 0.00000 0.00000 1.10902 14 1PX 0.00000 0.00000 0.00000 0.97873 15 1PY 0.00000 0.00000 0.00000 0.00000 0.97778 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 19 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 0.98159 17 5 C 1S 0.00000 1.10019 18 1PX 0.00000 0.00000 0.81678 19 1PY 0.00000 0.00000 0.00000 0.97643 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.95004 21 6 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 6 C 1S 1.12912 22 1PX 0.00000 1.03394 23 1PY 0.00000 0.00000 1.07395 24 1PZ 0.00000 0.00000 0.00000 1.01317 25 7 H 1S 0.00000 0.00000 0.00000 0.00000 0.83919 26 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 27 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 8 H 1S 0.85033 27 9 H 1S 0.00000 0.82108 28 10 C 1S 0.00000 0.00000 1.12038 29 1PX 0.00000 0.00000 0.00000 1.10700 30 1PY 0.00000 0.00000 0.00000 0.00000 1.04192 31 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 11 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 35 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 1PZ 1.09081 32 11 C 1S 0.00000 1.12114 33 1PX 0.00000 0.00000 1.03337 34 1PY 0.00000 0.00000 0.00000 1.12303 35 1PZ 0.00000 0.00000 0.00000 0.00000 1.03425 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 39 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 12 H 1S 0.85108 37 13 H 1S 0.00000 0.83581 38 14 H 1S 0.00000 0.00000 0.84308 39 15 O 1S 0.00000 0.00000 0.00000 1.88300 40 1PX 0.00000 0.00000 0.00000 0.00000 1.73934 41 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 42 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 43 16 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 1PY 1.41170 42 1PZ 0.00000 1.61867 43 16 O 1S 0.00000 0.00000 1.88038 44 1PX 0.00000 0.00000 0.00000 1.42523 45 1PY 0.00000 0.00000 0.00000 0.00000 1.61762 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 17 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.64917 47 17 S 1S 0.00000 1.85370 48 1PX 0.00000 0.00000 1.03371 49 1PY 0.00000 0.00000 0.00000 0.76811 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.80303 51 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 52 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 53 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 54 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 1D 0 0.06488 52 1D+1 0.00000 0.05177 53 1D-1 0.00000 0.00000 0.06994 54 1D+2 0.00000 0.00000 0.00000 0.08304 55 1D-2 0.00000 0.00000 0.00000 0.00000 0.09436 56 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 57 19 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 56 18 H 1S 0.83930 57 19 H 1S 0.00000 0.83723 Gross orbital populations: 1 1 1 C 1S 1.10956 2 1PX 0.99174 3 1PY 0.94888 4 1PZ 1.04550 5 2 C 1S 1.13437 6 1PX 1.08974 7 1PY 1.06049 8 1PZ 1.13005 9 3 C 1S 1.08586 10 1PX 0.92592 11 1PY 0.95255 12 1PZ 0.94797 13 4 C 1S 1.10902 14 1PX 0.97873 15 1PY 0.97778 16 1PZ 0.98159 17 5 C 1S 1.10019 18 1PX 0.81678 19 1PY 0.97643 20 1PZ 0.95004 21 6 C 1S 1.12912 22 1PX 1.03394 23 1PY 1.07395 24 1PZ 1.01317 25 7 H 1S 0.83919 26 8 H 1S 0.85033 27 9 H 1S 0.82108 28 10 C 1S 1.12038 29 1PX 1.10700 30 1PY 1.04192 31 1PZ 1.09081 32 11 C 1S 1.12114 33 1PX 1.03337 34 1PY 1.12303 35 1PZ 1.03425 36 12 H 1S 0.85108 37 13 H 1S 0.83581 38 14 H 1S 0.84308 39 15 O 1S 1.88300 40 1PX 1.73934 41 1PY 1.41170 42 1PZ 1.61867 43 16 O 1S 1.88038 44 1PX 1.42523 45 1PY 1.61762 46 1PZ 1.64917 47 17 S 1S 1.85370 48 1PX 1.03371 49 1PY 0.76811 50 1PZ 0.80303 51 1D 0 0.06488 52 1D+1 0.05177 53 1D-1 0.06994 54 1D+2 0.08304 55 1D-2 0.09436 56 18 H 1S 0.83930 57 19 H 1S 0.83723 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.095680 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.414659 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 3.912294 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.047122 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 3.843439 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.250173 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.839187 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.850329 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.821077 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.360114 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 4.311786 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.851076 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.835805 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.843083 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.652713 0.000000 0.000000 0.000000 16 O 0.000000 0.000000 0.000000 6.572395 0.000000 0.000000 17 S 0.000000 0.000000 0.000000 0.000000 4.822540 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.839298 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.000000 11 C 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 O 0.000000 16 O 0.000000 17 S 0.000000 18 H 0.000000 19 H 0.837229 Mulliken charges: 1 1 C -0.095680 2 C -0.414659 3 C 0.087706 4 C -0.047122 5 C 0.156561 6 C -0.250173 7 H 0.160813 8 H 0.149671 9 H 0.178923 10 C -0.360114 11 C -0.311786 12 H 0.148924 13 H 0.164195 14 H 0.156917 15 O -0.652713 16 O -0.572395 17 S 1.177460 18 H 0.160702 19 H 0.162771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.053991 2 C -0.235736 3 C 0.087706 4 C -0.047122 5 C 0.305485 6 C -0.085979 10 C -0.036530 11 C 0.005833 15 O -0.652713 16 O -0.572395 17 S 1.177460 APT charges: 1 1 C -0.051666 2 C -0.547229 3 C 0.177798 4 C -0.046813 5 C 0.368576 6 C -0.365460 7 H 0.205941 8 H 0.173206 9 H 0.170821 10 C -0.468796 11 C -0.393365 12 H 0.104675 13 H 0.202666 14 H 0.202104 15 O -0.714674 16 O -0.772970 17 S 1.409615 18 H 0.170109 19 H 0.175469 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.121540 2 C -0.376407 3 C 0.177798 4 C -0.046813 5 C 0.473251 6 C -0.162794 10 C -0.087386 11 C -0.021153 15 O -0.714674 16 O -0.772970 17 S 1.409615 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7563 Y= -1.5134 Z= 3.5031 Tot= 3.8903 N-N= 3.528268311584D+02 E-N=-6.337255010032D+02 KE=-3.453672830138D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.173106 -0.998784 2 O -1.112681 -0.981538 3 O -1.038921 -0.956334 4 O -1.012031 -1.000994 5 O -0.983481 -0.946049 6 O -0.903099 -0.878572 7 O -0.865723 -0.847363 8 O -0.798881 -0.728238 9 O -0.781785 -0.749526 10 O -0.711296 -0.715793 11 O -0.645867 -0.621749 12 O -0.637447 -0.550991 13 O -0.613032 -0.595403 14 O -0.597680 -0.544829 15 O -0.556914 -0.514845 16 O -0.547794 -0.455884 17 O -0.527853 -0.491463 18 O -0.519111 -0.510227 19 O -0.504807 -0.471580 20 O -0.494273 -0.421069 21 O -0.472673 -0.400582 22 O -0.467099 -0.398325 23 O -0.452906 -0.421651 24 O -0.433330 -0.421725 25 O -0.409215 -0.345625 26 O -0.397229 -0.289686 27 O -0.387885 -0.366442 28 O -0.360097 -0.364149 29 O -0.321858 -0.278944 30 V -0.008851 -0.212855 31 V -0.001720 -0.250402 32 V 0.017882 -0.189957 33 V 0.034456 -0.194831 34 V 0.041621 -0.142667 35 V 0.063332 -0.236809 36 V 0.113750 -0.216519 37 V 0.116548 -0.147307 38 V 0.126973 -0.230014 39 V 0.135466 -0.201795 40 V 0.136040 -0.215748 41 V 0.148337 -0.241111 42 V 0.183329 -0.237986 43 V 0.188809 -0.256916 44 V 0.201559 -0.213127 45 V 0.202662 -0.185797 46 V 0.203841 -0.172926 47 V 0.204274 -0.195065 48 V 0.206949 -0.169115 49 V 0.209804 -0.164206 50 V 0.211839 -0.215102 51 V 0.213486 -0.223918 52 V 0.221164 -0.246241 53 V 0.223844 -0.241946 54 V 0.228171 -0.129181 55 V 0.232254 -0.122765 56 V 0.235158 -0.246401 57 V 0.267661 -0.036068 Total kinetic energy from orbitals=-3.453672830138D+01 Exact polarizability: 89.173 -7.484 110.076 -9.825 12.792 79.807 Approx polarizability: 63.263 -7.822 92.942 -9.998 9.843 63.872 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.5130 -0.7668 -0.0923 0.1471 0.2618 0.7273 Low frequencies --- 55.6702 111.0946 177.5277 Diagonal vibrational polarizability: 31.2513835 11.5906232 24.4038502 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 -- 55.6702 111.0945 177.5277 Red. masses -- 4.0862 6.3260 5.3448 Frc consts -- 0.0075 0.0460 0.0992 IR Inten -- 0.3190 4.3208 4.9795 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 -0.01 0.06 0.10 0.01 0.00 -0.03 0.05 -0.03 4 6 -0.06 0.04 -0.03 0.07 0.00 0.00 -0.06 0.07 -0.08 5 6 0.01 -0.02 0.06 0.02 0.03 0.00 -0.08 0.08 -0.13 6 6 0.02 0.03 0.08 -0.04 0.09 0.01 0.16 0.04 -0.08 7 1 0.16 -0.15 0.30 0.33 -0.13 0.22 0.11 -0.10 0.24 8 1 -0.06 0.06 0.03 -0.04 0.17 -0.02 0.30 -0.02 0.00 9 1 -0.07 0.04 -0.04 0.03 0.16 -0.14 0.00 -0.04 0.04 10 6 0.11 -0.10 0.23 0.27 -0.12 0.18 0.05 -0.03 0.13 11 6 -0.19 0.16 -0.23 0.09 -0.06 0.02 0.11 -0.06 0.18 12 1 0.04 -0.03 0.10 0.03 -0.01 0.04 -0.11 0.14 -0.21 13 1 0.04 0.04 0.11 -0.07 0.09 0.04 0.31 0.06 -0.10 14 1 -0.24 0.21 -0.30 0.07 -0.08 0.04 0.16 -0.08 0.23 15 8 0.12 -0.05 -0.12 -0.41 -0.07 -0.02 0.09 -0.12 -0.21 16 8 -0.02 -0.09 0.05 0.08 0.07 -0.09 -0.22 -0.07 0.09 17 16 0.02 0.00 -0.05 -0.05 -0.07 0.00 -0.09 0.04 0.06 18 1 -0.26 0.23 -0.33 0.12 -0.09 0.02 0.21 -0.15 0.36 19 1 0.16 -0.14 0.30 0.37 -0.24 0.31 0.07 -0.03 0.17 4 5 6 A A A Frequencies -- 226.3984 293.3063 302.7519 Red. masses -- 7.0802 6.4213 3.2781 Frc consts -- 0.2138 0.3255 0.1770 IR Inten -- 14.5742 5.3064 5.4979 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 -0.09 0.00 -0.11 0.03 -0.10 0.04 0.00 0.05 0.00 4 6 -0.04 0.00 -0.08 0.10 -0.08 0.04 -0.03 0.03 0.01 5 6 0.02 -0.04 0.02 0.06 -0.05 0.07 -0.05 0.03 -0.01 6 6 0.22 0.06 0.10 0.20 -0.10 0.07 -0.02 0.05 0.00 7 1 -0.02 -0.13 0.13 -0.38 -0.08 0.04 -0.28 -0.04 0.20 8 1 0.21 0.15 0.07 -0.03 -0.12 -0.03 0.32 0.10 0.13 9 1 -0.17 0.03 -0.20 0.05 -0.16 0.08 -0.05 0.02 -0.03 10 6 -0.01 -0.08 0.09 -0.18 -0.01 0.07 -0.13 0.08 0.15 11 6 0.04 -0.09 0.04 0.00 -0.12 -0.12 -0.06 -0.22 -0.09 12 1 -0.01 -0.07 0.04 -0.07 -0.02 -0.03 -0.01 0.01 0.03 13 1 0.46 0.13 0.23 0.40 -0.06 0.11 -0.01 0.05 -0.01 14 1 0.10 -0.15 0.14 -0.14 -0.16 -0.15 -0.27 -0.37 -0.03 15 8 -0.01 0.27 0.31 -0.24 0.09 -0.22 0.07 -0.05 0.01 16 8 -0.07 -0.15 0.07 0.04 0.08 0.17 0.06 0.09 -0.15 17 16 -0.04 -0.02 -0.19 0.02 0.19 -0.03 0.01 -0.05 0.01 18 1 0.05 -0.10 0.03 0.04 -0.14 -0.26 0.10 -0.35 -0.25 19 1 0.06 -0.11 0.21 -0.20 0.16 0.16 -0.14 0.24 0.26 7 8 9 A A A Frequencies -- 345.4410 363.7083 392.4425 Red. masses -- 3.5129 6.8696 2.6572 Frc consts -- 0.2470 0.5354 0.2411 IR Inten -- 0.8977 35.0479 2.5073 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 -0.07 -0.05 0.05 -0.11 -0.13 -0.11 -0.05 0.08 0.13 4 6 -0.09 -0.08 0.07 0.11 -0.06 -0.06 -0.05 0.11 0.10 5 6 -0.09 -0.06 0.01 0.05 0.03 0.03 0.03 0.08 0.00 6 6 0.02 -0.03 0.05 0.16 0.11 0.10 0.13 0.00 -0.02 7 1 0.19 0.03 -0.14 -0.01 -0.11 -0.15 0.37 0.22 -0.13 8 1 0.60 0.06 0.26 -0.20 0.02 -0.01 -0.18 -0.18 -0.10 9 1 -0.11 -0.06 0.04 -0.03 0.06 -0.04 -0.13 -0.10 0.09 10 6 0.05 -0.08 -0.09 -0.02 -0.19 -0.07 0.14 0.05 -0.08 11 6 -0.09 0.10 0.10 0.10 0.02 -0.08 -0.10 -0.12 0.00 12 1 -0.09 -0.07 0.02 -0.11 -0.05 0.03 0.09 0.14 -0.04 13 1 0.13 -0.01 0.07 0.51 0.18 0.21 0.30 0.02 -0.03 14 1 0.02 0.21 0.05 0.17 0.01 -0.03 -0.35 -0.25 0.01 15 8 -0.04 0.02 -0.07 0.19 -0.07 0.02 0.00 0.00 0.00 16 8 0.04 0.10 -0.13 0.16 0.26 -0.04 0.02 0.01 0.00 17 16 0.01 0.03 -0.05 -0.19 -0.01 0.10 -0.02 -0.02 -0.03 18 1 -0.20 0.18 0.20 0.00 0.10 -0.14 0.10 -0.27 -0.14 19 1 0.06 -0.24 -0.19 0.06 -0.32 0.00 0.13 -0.20 -0.27 10 11 12 A A A Frequencies -- 445.4351 470.6336 512.2415 Red. masses -- 3.3250 2.9837 3.6148 Frc consts -- 0.3887 0.3894 0.5588 IR Inten -- 12.1991 7.9504 10.0215 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 0.15 -0.05 0.14 0.08 -0.13 0.12 0.02 -0.09 0.05 4 6 0.15 -0.08 0.17 -0.01 -0.05 -0.01 0.08 0.11 -0.12 5 6 -0.01 0.04 0.00 -0.07 0.02 -0.10 0.01 0.16 0.05 6 6 -0.03 -0.03 -0.04 0.11 0.17 0.02 -0.09 0.08 0.03 7 1 -0.28 0.29 -0.42 -0.18 0.01 -0.13 0.24 -0.22 0.28 8 1 0.24 0.09 0.03 -0.20 -0.02 -0.02 0.02 -0.13 0.20 9 1 -0.04 0.02 -0.13 -0.01 0.11 -0.02 0.01 -0.04 0.04 10 6 0.01 0.07 -0.01 -0.06 -0.03 -0.02 -0.01 -0.05 -0.03 11 6 0.01 0.03 -0.05 0.00 0.01 0.00 0.14 0.00 -0.07 12 1 -0.05 0.09 -0.08 -0.07 -0.05 -0.03 -0.02 0.10 0.08 13 1 -0.11 -0.04 -0.07 0.44 0.24 0.13 -0.24 0.01 -0.19 14 1 -0.23 0.23 -0.39 -0.19 0.27 -0.36 0.02 0.01 -0.14 15 8 0.05 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.01 -0.03 16 8 -0.07 0.00 0.05 -0.08 -0.06 -0.11 -0.05 0.03 0.04 17 16 -0.13 -0.03 -0.05 0.09 -0.01 0.02 -0.04 -0.03 -0.10 18 1 0.12 -0.06 0.09 0.18 -0.16 0.40 0.31 -0.14 0.04 19 1 0.18 -0.05 0.24 -0.09 0.04 -0.03 -0.28 0.13 -0.45 13 14 15 A A A Frequencies -- 562.0277 614.5655 618.2674 Red. masses -- 2.7387 1.8404 1.2964 Frc consts -- 0.5097 0.4095 0.2920 IR Inten -- 9.0200 6.2738 5.1196 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 0.15 0.05 0.00 0.00 -0.05 0.06 0.03 -0.03 0.05 4 6 -0.05 -0.03 -0.02 0.01 -0.07 0.07 0.05 -0.03 0.04 5 6 -0.10 -0.04 0.06 0.06 -0.06 -0.05 -0.02 0.03 -0.03 6 6 0.07 -0.08 0.11 0.00 0.03 -0.07 0.02 0.06 -0.02 7 1 0.16 -0.16 0.39 0.28 -0.29 0.45 -0.07 0.05 -0.10 8 1 -0.24 0.02 -0.04 0.12 0.05 -0.08 -0.02 -0.05 0.01 9 1 0.14 -0.04 -0.08 -0.06 0.10 0.00 0.00 0.02 0.02 10 6 0.06 0.12 0.03 -0.03 -0.03 0.00 -0.01 0.00 0.00 11 6 -0.03 0.02 0.04 -0.04 -0.01 0.01 0.01 0.00 -0.01 12 1 -0.13 -0.06 0.07 0.01 -0.02 -0.12 -0.05 0.04 -0.05 13 1 0.32 -0.02 0.19 -0.08 0.04 0.01 0.11 0.07 -0.03 14 1 0.12 0.08 0.07 -0.03 -0.01 0.01 0.34 -0.29 0.47 15 8 0.02 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 16 8 -0.02 0.05 -0.09 0.03 0.02 0.07 -0.06 -0.01 -0.03 17 16 -0.07 -0.01 -0.02 -0.02 -0.01 -0.01 0.00 -0.01 -0.01 18 1 -0.14 0.11 0.10 -0.09 0.03 -0.05 -0.34 0.32 -0.54 19 1 -0.21 0.48 -0.25 -0.38 0.27 -0.52 0.02 -0.02 0.04 16 17 18 A A A Frequencies -- 630.4330 698.0352 751.3022 Red. masses -- 6.4502 3.5325 4.7989 Frc consts -- 1.5104 1.0141 1.5960 IR Inten -- 59.8098 47.3913 3.1265 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 0.00 0.02 -0.07 0.03 -0.02 -0.01 0.18 -0.17 0.28 4 6 -0.09 -0.06 -0.04 -0.10 -0.03 -0.09 -0.21 0.17 -0.27 5 6 -0.07 0.00 0.00 0.09 -0.11 -0.04 0.04 -0.02 0.01 6 6 0.04 0.00 -0.02 0.06 0.05 -0.03 -0.03 -0.05 0.02 7 1 -0.24 0.05 -0.17 -0.28 0.06 -0.20 -0.21 0.19 -0.34 8 1 -0.25 -0.07 -0.13 -0.35 -0.26 -0.16 0.25 0.22 0.05 9 1 0.04 0.06 -0.01 0.30 0.07 0.34 -0.16 0.04 -0.23 10 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.02 11 6 -0.06 -0.01 0.04 -0.05 -0.03 0.03 -0.02 -0.01 0.04 12 1 -0.47 0.05 -0.25 0.09 -0.15 0.01 0.08 -0.05 0.06 13 1 0.07 0.02 0.01 -0.27 -0.01 -0.04 -0.13 -0.05 0.06 14 1 0.05 0.09 -0.01 0.04 0.03 0.02 0.20 -0.22 0.37 15 8 0.00 -0.09 0.03 0.01 0.03 -0.02 0.01 0.00 0.01 16 8 -0.10 0.37 0.26 0.09 -0.04 -0.03 0.09 0.03 0.07 17 16 0.12 -0.15 -0.12 -0.12 0.01 -0.05 -0.01 0.01 0.02 18 1 -0.12 0.03 0.22 -0.07 -0.02 0.18 -0.02 -0.01 0.02 19 1 0.16 -0.04 0.33 0.14 -0.01 0.32 -0.03 -0.02 -0.07 19 20 21 A A A Frequencies -- 821.3056 837.5967 864.4514 Red. masses -- 2.3189 3.9198 1.8651 Frc consts -- 0.9216 1.6203 0.8212 IR Inten -- 14.0378 3.1144 15.1178 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 -0.02 0.06 0.05 0.06 0.08 -0.05 0.02 -0.07 -0.07 4 6 0.06 0.00 -0.09 -0.05 -0.08 0.00 -0.03 0.06 0.05 5 6 -0.05 -0.10 0.00 0.08 -0.07 -0.16 -0.01 0.11 0.05 6 6 -0.09 -0.10 0.00 -0.09 0.20 -0.12 -0.07 -0.03 -0.03 7 1 0.13 0.20 -0.02 -0.02 0.01 0.05 -0.27 -0.27 0.00 8 1 0.52 0.03 0.12 0.42 -0.13 0.32 0.41 0.12 0.10 9 1 -0.06 -0.03 0.23 -0.04 -0.08 -0.12 0.33 0.07 0.11 10 6 0.02 0.08 0.04 0.08 0.10 0.00 0.00 -0.09 -0.05 11 6 0.12 0.00 -0.08 -0.07 -0.05 0.02 -0.05 0.03 0.06 12 1 -0.12 -0.14 0.01 0.05 -0.12 -0.12 0.19 0.18 0.05 13 1 0.51 0.06 0.33 0.35 0.25 -0.12 0.51 0.08 0.08 14 1 0.20 0.07 -0.10 0.09 0.09 -0.03 -0.24 -0.10 0.09 15 8 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.11 -0.02 0.12 0.03 -0.03 0.02 17 16 0.00 -0.01 -0.02 -0.02 0.01 0.00 -0.01 -0.01 -0.01 18 1 0.12 0.00 -0.01 -0.22 0.07 0.18 0.06 -0.06 -0.07 19 1 0.04 -0.03 -0.01 0.08 0.24 0.14 -0.02 0.13 0.12 22 23 24 A A A Frequencies -- 932.0451 948.8257 966.8583 Red. masses -- 1.7884 1.5848 1.5876 Frc consts -- 0.9153 0.8406 0.8744 IR Inten -- 7.2911 9.8300 3.1971 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 0.00 0.00 0.03 0.01 -0.01 -0.01 0.00 -0.01 4 6 -0.01 -0.05 -0.02 0.01 0.01 0.00 0.00 -0.01 0.01 5 6 -0.02 0.15 0.09 0.00 -0.05 -0.01 0.02 -0.02 0.00 6 6 0.05 -0.02 0.00 0.06 -0.01 0.03 0.12 0.04 0.05 7 1 -0.11 -0.10 0.02 -0.37 -0.33 0.06 0.14 0.13 -0.02 8 1 0.18 -0.05 0.01 0.13 -0.10 0.05 0.63 0.19 0.23 9 1 -0.12 -0.01 0.05 -0.26 -0.02 -0.01 0.26 0.00 0.09 10 6 0.03 0.00 -0.02 0.11 0.00 -0.08 -0.04 0.01 0.03 11 6 -0.03 -0.12 -0.05 0.02 0.06 0.02 -0.01 0.01 0.01 12 1 0.11 0.15 0.11 -0.09 -0.07 -0.03 -0.05 -0.03 -0.01 13 1 -0.13 -0.10 -0.26 -0.30 -0.08 -0.03 -0.53 -0.09 -0.12 14 1 0.47 0.26 -0.15 -0.21 -0.13 0.07 -0.06 -0.02 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 8 0.02 -0.03 -0.01 -0.03 0.01 -0.02 -0.03 0.02 -0.02 17 16 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 18 1 -0.41 0.20 0.38 0.21 -0.09 -0.19 0.02 -0.01 -0.03 19 1 0.01 0.18 0.08 0.05 0.52 0.26 -0.01 -0.19 -0.09 25 26 27 A A A Frequencies -- 1029.6130 1035.9530 1042.0021 Red. masses -- 1.3837 3.1413 1.4158 Frc consts -- 0.8642 1.9863 0.9057 IR Inten -- 15.1384 66.3722 132.8024 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 -0.03 0.04 -0.02 0.00 0.02 0.00 0.01 -0.01 4 6 -0.01 0.01 -0.02 -0.03 0.06 -0.01 -0.02 0.01 -0.04 5 6 -0.03 0.01 -0.01 0.29 -0.08 0.07 -0.06 0.01 0.01 6 6 0.01 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.02 -0.01 7 1 0.34 -0.28 0.50 -0.09 -0.10 0.02 -0.08 0.11 -0.15 8 1 0.01 0.00 0.00 0.09 0.04 0.03 -0.02 -0.05 -0.03 9 1 -0.05 0.04 -0.06 -0.15 -0.06 -0.09 0.06 -0.03 0.06 10 6 -0.09 0.07 -0.12 0.01 -0.02 -0.03 0.02 -0.02 0.04 11 6 0.03 -0.02 0.04 0.02 -0.10 0.04 0.08 -0.05 0.12 12 1 -0.03 -0.01 0.00 0.45 0.13 -0.01 -0.10 -0.11 0.11 13 1 -0.01 -0.01 -0.04 0.08 0.11 0.44 -0.01 -0.01 -0.12 14 1 -0.10 0.07 -0.13 -0.01 0.26 -0.33 -0.37 0.26 -0.45 15 8 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 0.00 0.00 16 8 0.02 -0.01 0.01 -0.20 0.08 -0.08 0.04 -0.01 0.02 17 16 0.00 0.01 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 18 1 -0.08 0.08 -0.15 -0.32 0.20 -0.06 -0.28 0.27 -0.52 19 1 0.34 -0.30 0.49 0.03 0.05 0.08 -0.10 0.07 -0.16 28 29 30 A A A Frequencies -- 1060.8692 1074.0075 1091.9266 Red. masses -- 2.0656 2.3435 1.9682 Frc consts -- 1.3697 1.5927 1.3826 IR Inten -- 9.5109 138.7818 118.8294 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 0.00 0.01 0.03 -0.01 -0.03 0.00 0.00 0.03 4 6 0.00 -0.02 0.00 -0.01 -0.03 -0.02 0.01 0.01 0.01 5 6 -0.01 -0.02 0.15 0.01 -0.01 0.12 -0.03 0.02 -0.02 6 6 -0.01 0.12 -0.10 0.01 0.03 -0.08 -0.01 0.04 0.01 7 1 0.02 -0.03 0.04 0.10 0.09 0.00 0.01 -0.08 0.08 8 1 0.08 -0.27 -0.13 0.16 -0.39 -0.03 -0.11 0.17 -0.04 9 1 0.05 -0.35 0.27 -0.24 0.34 -0.42 0.45 -0.43 0.64 10 6 0.00 0.01 -0.01 -0.03 0.01 0.02 0.01 0.01 -0.03 11 6 -0.01 0.03 -0.01 -0.01 0.04 0.01 0.00 -0.01 -0.01 12 1 -0.02 -0.44 0.60 -0.10 -0.26 0.33 -0.11 -0.02 -0.03 13 1 0.00 0.13 -0.01 0.14 -0.02 -0.32 -0.11 0.06 0.20 14 1 -0.01 -0.08 0.10 -0.10 -0.08 0.08 0.05 0.01 0.01 15 8 0.00 -0.10 0.05 0.01 0.17 -0.10 0.00 0.15 -0.09 16 8 -0.03 0.01 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.01 17 16 0.00 0.05 -0.02 0.00 -0.09 0.06 0.01 -0.09 0.04 18 1 0.10 -0.07 0.06 0.11 -0.07 -0.01 -0.02 0.01 0.03 19 1 0.03 0.00 0.04 0.00 -0.13 -0.05 0.05 0.06 0.09 31 32 33 A A A Frequencies -- 1118.4906 1145.9325 1195.4811 Red. masses -- 1.7408 1.1683 1.4603 Frc consts -- 1.2831 0.9039 1.2297 IR Inten -- 52.3547 3.5693 6.1181 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 0.04 -0.02 0.00 -0.05 0.01 0.04 0.09 -0.02 -0.07 4 6 -0.01 -0.02 -0.01 0.00 -0.02 -0.01 -0.03 -0.12 -0.05 5 6 0.08 -0.03 0.01 0.06 0.01 -0.03 -0.03 0.01 -0.01 6 6 0.00 -0.04 0.00 -0.01 -0.02 0.02 0.01 0.00 0.02 7 1 0.12 0.07 0.03 -0.06 -0.06 0.01 0.15 0.14 -0.01 8 1 -0.09 -0.08 0.03 -0.12 0.62 0.08 -0.04 0.10 0.00 9 1 0.73 0.29 0.21 -0.22 -0.21 0.10 -0.32 -0.31 0.18 10 6 -0.01 0.03 0.01 0.01 -0.01 -0.01 -0.02 0.03 0.03 11 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.02 12 1 0.16 -0.04 0.08 -0.12 -0.30 0.22 0.70 0.30 0.05 13 1 0.17 -0.10 -0.39 0.22 -0.09 -0.51 0.01 -0.01 -0.09 14 1 -0.04 -0.03 0.03 -0.01 -0.01 0.01 -0.15 -0.08 0.05 15 8 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.01 0.00 16 8 -0.06 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.02 0.01 17 16 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 18 1 0.03 -0.02 -0.01 0.01 -0.01 -0.01 0.12 -0.06 -0.12 19 1 0.00 0.01 0.00 0.00 0.04 0.03 0.00 -0.10 -0.06 34 35 36 A A A Frequencies -- 1198.6419 1225.2984 1258.0413 Red. masses -- 1.5003 2.2693 1.8268 Frc consts -- 1.2700 2.0074 1.7034 IR Inten -- 20.4606 13.9249 41.9386 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 -0.04 0.01 0.03 0.06 -0.01 -0.05 -0.01 0.00 0.02 4 6 0.03 0.06 0.05 -0.02 -0.09 -0.02 0.01 0.04 0.02 5 6 -0.10 -0.02 -0.13 0.13 0.21 -0.13 0.01 -0.02 -0.05 6 6 0.03 -0.02 0.01 -0.03 -0.08 0.06 -0.01 -0.01 0.06 7 1 -0.07 -0.07 0.01 0.13 0.12 -0.01 -0.17 -0.16 0.04 8 1 -0.03 0.02 0.00 0.04 -0.13 -0.01 0.14 -0.61 0.00 9 1 0.13 0.22 -0.16 -0.06 0.02 -0.01 -0.27 -0.47 0.34 10 6 0.01 -0.02 -0.02 -0.02 0.02 0.02 -0.02 -0.02 0.00 11 6 0.01 -0.02 -0.02 -0.03 0.02 0.03 0.00 -0.01 -0.01 12 1 0.61 -0.29 0.58 -0.33 -0.45 0.35 0.01 -0.05 0.01 13 1 -0.11 -0.01 0.16 -0.12 0.03 0.54 0.01 -0.02 -0.02 14 1 0.14 0.07 -0.03 -0.23 -0.14 0.08 0.06 0.03 -0.01 15 8 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 16 8 -0.01 0.04 0.04 -0.01 -0.01 0.00 -0.01 0.01 0.00 17 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.03 0.02 0.01 -0.10 0.05 0.05 -0.02 0.01 0.01 19 1 0.00 0.05 0.02 0.00 -0.02 -0.02 -0.02 -0.21 -0.13 37 38 39 A A A Frequencies -- 1311.3359 1312.7010 1330.4695 Red. masses -- 2.2552 2.4275 1.1567 Frc consts -- 2.2849 2.4645 1.2063 IR Inten -- 16.4335 0.2462 18.1645 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.20 -0.07 0.00 -0.03 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 0.00 0.02 -0.18 0.03 0.14 0.04 0.03 -0.01 4 6 0.00 0.00 0.00 -0.06 -0.20 -0.08 -0.04 -0.02 0.01 5 6 0.03 0.01 -0.09 0.02 0.08 0.03 0.02 0.02 -0.01 6 6 -0.05 -0.04 0.18 0.00 0.01 -0.02 0.00 -0.01 0.01 7 1 0.08 0.06 -0.03 0.14 0.11 -0.03 -0.39 -0.27 0.10 8 1 0.18 -0.60 -0.12 0.05 -0.11 0.00 -0.01 0.03 0.00 9 1 0.09 0.03 -0.06 0.16 0.07 -0.04 0.05 0.07 -0.04 10 6 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.02 0.05 0.01 11 6 0.00 0.00 0.00 0.01 0.03 0.02 -0.04 0.00 0.03 12 1 0.04 -0.01 -0.02 0.14 0.15 -0.02 -0.06 -0.04 0.02 13 1 0.22 -0.13 -0.59 -0.05 0.05 0.20 0.01 0.00 0.00 14 1 0.04 0.02 -0.01 0.24 0.17 -0.06 0.38 0.29 -0.08 15 8 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 -0.02 -0.03 0.37 -0.26 -0.41 0.28 -0.23 -0.33 19 1 0.00 0.15 0.10 -0.03 0.42 0.26 0.05 -0.43 -0.28 40 41 42 A A A Frequencies -- 1350.8160 1736.9561 1790.8907 Red. masses -- 1.4492 8.5748 9.7418 Frc consts -- 1.5580 15.2423 18.4089 IR Inten -- 40.2141 6.4268 6.4838 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 0.07 -0.06 -0.08 0.00 0.01 0.01 0.29 0.54 0.12 4 6 -0.01 0.09 0.07 0.00 -0.01 0.00 -0.25 -0.07 0.12 5 6 0.01 -0.02 -0.01 -0.02 0.03 0.02 0.02 0.00 -0.01 6 6 0.00 0.00 0.00 0.21 -0.37 -0.40 0.00 0.01 0.00 7 1 0.44 0.30 -0.12 0.00 -0.01 0.00 0.11 -0.18 -0.18 8 1 -0.02 0.04 0.01 -0.06 -0.11 0.29 0.00 0.01 0.01 9 1 -0.14 -0.11 0.06 -0.03 -0.16 0.17 0.09 0.07 -0.03 10 6 -0.05 -0.06 0.00 0.00 -0.01 0.00 -0.23 -0.44 -0.11 11 6 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.03 -0.13 12 1 -0.13 -0.10 0.03 -0.02 -0.16 0.15 -0.02 -0.04 -0.01 13 1 0.00 0.00 0.00 0.03 -0.30 0.12 0.00 0.01 0.00 14 1 0.42 0.33 -0.09 0.00 0.00 0.00 0.02 -0.12 -0.08 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.21 -0.20 -0.27 0.00 0.00 0.00 0.08 0.11 0.01 19 1 -0.05 0.32 0.22 0.00 0.01 0.00 -0.23 -0.07 0.12 43 44 45 A A A Frequencies -- 1803.4506 2705.5045 2720.2204 Red. masses -- 9.9223 1.0676 1.0705 Frc consts -- 19.0140 4.6041 4.6669 IR Inten -- 0.5005 55.5810 39.9284 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 0.08 0.28 0.11 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.54 0.01 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 -0.03 0.01 0.02 -0.05 -0.05 0.00 0.00 0.00 6 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 1 0.01 -0.10 -0.07 0.00 0.00 0.00 0.07 -0.15 -0.14 8 1 0.00 0.00 0.01 0.00 0.00 0.02 0.03 0.02 -0.10 9 1 0.03 0.06 0.01 -0.02 0.03 0.03 -0.34 0.63 0.62 10 6 -0.09 -0.19 -0.05 0.00 0.00 0.00 -0.02 0.01 0.02 11 6 -0.42 -0.03 0.26 0.00 0.01 0.00 0.00 0.00 0.00 12 1 0.09 0.04 -0.03 -0.34 0.70 0.62 0.02 -0.03 -0.03 13 1 0.00 -0.02 0.00 0.01 -0.05 0.01 0.00 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.16 -0.22 -0.02 -0.04 -0.04 0.00 -0.02 -0.02 0.00 19 1 -0.10 -0.03 0.05 0.00 0.00 0.00 0.16 0.06 -0.07 46 47 48 A A A Frequencies -- 2723.7117 2729.3836 2757.8798 Red. masses -- 1.0944 1.0934 1.0723 Frc consts -- 4.7833 4.7989 4.8051 IR Inten -- 78.8732 75.9154 100.4166 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 0.01 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 7 1 -0.03 0.07 0.06 -0.20 0.45 0.40 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 0.01 0.01 -0.04 -0.25 -0.14 0.83 9 1 -0.03 0.06 0.06 -0.10 0.18 0.18 -0.03 0.06 0.06 10 6 0.01 0.00 -0.01 0.06 -0.02 -0.05 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 1 -0.03 0.07 0.06 0.01 -0.02 -0.01 0.00 0.01 0.01 13 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.07 0.45 -0.09 14 1 -0.25 0.43 0.43 0.05 -0.08 -0.08 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.47 0.54 0.01 -0.08 -0.09 0.00 0.00 0.00 0.00 19 1 -0.11 -0.04 0.05 -0.60 -0.25 0.27 -0.02 -0.01 0.01 49 50 51 A A A Frequencies -- 2773.0165 2781.0482 2789.7322 Red. masses -- 1.0819 1.0554 1.0549 Frc consts -- 4.9018 4.8095 4.8370 IR Inten -- 157.4945 169.4838 124.1997 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.07 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 7 1 -0.01 0.02 0.02 -0.12 0.22 0.21 0.24 -0.44 -0.42 8 1 0.13 0.07 -0.42 0.01 0.00 -0.03 0.02 0.01 -0.05 9 1 0.02 -0.04 -0.04 0.00 0.01 0.01 0.02 -0.03 -0.03 10 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.02 0.05 0.01 11 6 -0.01 0.00 0.00 0.05 0.00 -0.03 0.02 0.00 -0.02 12 1 -0.02 0.04 0.04 -0.01 0.02 0.02 -0.01 0.01 0.01 13 1 -0.13 0.85 -0.17 -0.01 0.06 -0.01 -0.01 0.07 -0.01 14 1 0.02 -0.05 -0.05 -0.21 0.46 0.42 -0.10 0.22 0.20 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.05 0.06 0.00 -0.37 -0.48 -0.04 -0.19 -0.24 -0.02 19 1 0.03 0.01 -0.02 0.25 0.09 -0.12 -0.52 -0.18 0.25 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 8 and mass 15.99491 Atom 17 has atomic number 16 and mass 31.97207 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 1329.692041611.196391862.17759 X 0.99514 0.07499 -0.06379 Y -0.07168 0.99603 0.05282 Z 0.06750 -0.04799 0.99656 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): 1.35726 1.12012 0.96916 Zero-point vibrational energy 353112.1 (Joules/Mol) 84.39582 (Kcal/Mol) Warning -- explicit consideration of 15 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 80.10 159.84 255.42 325.74 422.00 (Kelvin) 435.59 497.01 523.29 564.64 640.88 677.14 737.00 808.63 884.22 889.55 907.05 1004.32 1080.96 1181.67 1205.11 1243.75 1341.00 1365.15 1391.09 1481.38 1490.50 1499.21 1526.35 1545.26 1571.04 1609.26 1648.74 1720.03 1724.58 1762.93 1810.04 1886.72 1888.68 1914.25 1943.52 2499.09 2576.69 2594.76 3892.61 3913.79 3918.81 3926.97 3967.97 3989.75 4001.30 4013.80 Zero-point correction= 0.134493 (Hartree/Particle) Thermal correction to Energy= 0.144087 Thermal correction to Enthalpy= 0.145031 Thermal correction to Gibbs Free Energy= 0.099663 Sum of electronic and zero-point Energies= 0.102134 Sum of electronic and thermal Energies= 0.111728 Sum of electronic and thermal Enthalpies= 0.112672 Sum of electronic and thermal Free Energies= 0.067304 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.416 37.975 95.484 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 24.451 Vibration 1 0.596 1.975 4.605 Vibration 2 0.607 1.940 3.250 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 0.143949D-45 -45.841791 -105.554625 Total V=0 0.104883D+17 16.020704 36.889035 Vib (Bot) 0.235173D-59 -59.628612 -137.299953 Vib (Bot) 1 0.371120D+01 0.569514 1.311355 Vib (Bot) 2 0.184315D+01 0.265561 0.611476 Vib (Bot) 3 0.113234D+01 0.053975 0.124283 Vib (Bot) 4 0.871325D+00 -0.059820 -0.137740 Vib (Bot) 5 0.650811D+00 -0.186545 -0.429535 Vib (Bot) 6 0.627184D+00 -0.202605 -0.466515 Vib (Bot) 7 0.535672D+00 -0.271101 -0.624234 Vib (Bot) 8 0.502701D+00 -0.298690 -0.687760 Vib (Bot) 9 0.456670D+00 -0.340397 -0.783794 Vib (Bot) 10 0.386411D+00 -0.412951 -0.950854 Vib (Bot) 11 0.358207D+00 -0.445866 -1.026644 Vib (Bot) 12 0.317349D+00 -0.498463 -1.147754 Vib (Bot) 13 0.275992D+00 -0.559103 -1.287382 Vib (Bot) 14 0.239322D+00 -0.621018 -1.429947 Vib (Bot) 15 0.236966D+00 -0.625315 -1.439841 Vib (V=0) 0.171350D+03 2.233883 5.143707 Vib (V=0) 1 0.424473D+01 0.627850 1.445678 Vib (V=0) 2 0.240976D+01 0.381975 0.879529 Vib (V=0) 3 0.173781D+01 0.240003 0.552628 Vib (V=0) 4 0.150459D+01 0.177419 0.408523 Vib (V=0) 5 0.132070D+01 0.120806 0.278165 Vib (V=0) 6 0.130210D+01 0.114643 0.263976 Vib (V=0) 7 0.123276D+01 0.090880 0.209259 Vib (V=0) 8 0.120902D+01 0.082433 0.189810 Vib (V=0) 9 0.117716D+01 0.070836 0.163106 Vib (V=0) 10 0.113191D+01 0.053813 0.123909 Vib (V=0) 11 0.111507D+01 0.047302 0.108918 Vib (V=0) 12 0.109221D+01 0.038305 0.088201 Vib (V=0) 13 0.107111D+01 0.029836 0.068700 Vib (V=0) 14 0.105432D+01 0.022974 0.052900 Vib (V=0) 15 0.105331D+01 0.022556 0.051938 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.715001D+06 5.854307 13.480039 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003552 0.000006947 0.000001623 2 6 0.000001774 -0.000008617 0.000015756 3 6 0.000008727 0.000005654 -0.000013557 4 6 0.000002506 0.000003398 0.000000996 5 6 0.000015733 -0.000003751 0.000016753 6 6 -0.000001604 0.000006308 -0.000008058 7 1 0.000001470 -0.000001280 0.000001361 8 1 0.000000838 -0.000000525 -0.000000478 9 1 0.000002385 -0.000000556 0.000000821 10 6 -0.000003800 -0.000002400 -0.000000926 11 6 0.000002503 -0.000000383 0.000005044 12 1 0.000000814 -0.000001380 -0.000002710 13 1 -0.000000974 -0.000003408 0.000001076 14 1 -0.000000888 -0.000000011 -0.000000049 15 8 -0.000002749 0.000025721 -0.000002127 16 8 -0.000019221 0.000001555 0.000000334 17 16 -0.000001400 -0.000027802 -0.000014078 18 1 -0.000003252 0.000001183 -0.000002010 19 1 0.000000692 -0.000000654 0.000000229 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027802 RMS 0.000007809 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024773 RMS 0.000003949 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 0.02895 Eigenvalues --- 0.03559 0.03868 0.04373 0.04505 0.04940 Eigenvalues --- 0.05620 0.05752 0.08011 0.08482 0.08547 Eigenvalues --- 0.08719 0.09495 0.09668 0.09931 0.10450 Eigenvalues --- 0.10644 0.10689 0.13703 0.14378 0.15113 Eigenvalues --- 0.15567 0.16563 0.20018 0.25077 0.25910 Eigenvalues --- 0.26107 0.26826 0.26916 0.27071 0.27925 Eigenvalues --- 0.28085 0.28592 0.30252 0.32567 0.34547 Eigenvalues --- 0.36374 0.43388 0.48700 0.64547 0.77297 Eigenvalues --- 0.78145 Angle between quadratic step and forces= 66.03 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014931 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82113 -0.00001 0.00000 -0.00005 -0.00005 2.82109 R2 2.53724 0.00000 0.00000 0.00001 0.00001 2.53725 R3 2.04666 0.00000 0.00000 0.00000 0.00000 2.04666 R4 2.85327 0.00001 0.00000 0.00003 0.00003 2.85330 R5 2.08720 0.00000 0.00000 -0.00001 -0.00001 2.08719 R6 3.55103 0.00001 0.00000 0.00013 0.00013 3.55116 R7 2.80504 -0.00001 0.00000 -0.00002 -0.00002 2.80502 R8 2.52336 0.00000 0.00000 0.00000 0.00000 2.52336 R9 2.88505 0.00000 0.00000 -0.00001 -0.00001 2.88504 R10 2.51962 0.00000 0.00000 0.00000 0.00000 2.51962 R11 2.86193 -0.00001 0.00000 -0.00005 -0.00005 2.86189 R12 2.09458 0.00000 0.00000 0.00001 0.00001 2.09459 R13 2.72881 0.00002 0.00000 0.00011 0.00011 2.72892 R14 2.03987 0.00000 0.00000 0.00002 0.00002 2.03988 R15 2.04070 0.00000 0.00000 0.00000 0.00000 2.04070 R16 2.04219 0.00000 0.00000 0.00000 0.00000 2.04219 R17 2.04289 0.00000 0.00000 0.00000 0.00000 2.04289 R18 2.04476 0.00000 0.00000 0.00000 0.00000 2.04475 R19 2.75120 0.00002 0.00000 0.00005 0.00005 2.75125 R20 3.21667 -0.00001 0.00000 -0.00011 -0.00011 3.21656 A1 2.02638 0.00000 0.00000 0.00000 0.00000 2.02638 A2 2.07123 0.00000 0.00000 0.00002 0.00002 2.07125 A3 2.18555 0.00000 0.00000 -0.00002 -0.00002 2.18553 A4 1.92256 0.00000 0.00000 0.00002 0.00002 1.92258 A5 1.98933 0.00000 0.00000 0.00002 0.00002 1.98935 A6 1.82949 0.00000 0.00000 0.00002 0.00002 1.82951 A7 1.97246 0.00000 0.00000 -0.00001 -0.00001 1.97246 A8 1.81547 0.00000 0.00000 -0.00007 -0.00007 1.81540 A9 1.92097 0.00000 0.00000 0.00001 0.00001 1.92098 A10 1.96103 0.00000 0.00000 0.00001 0.00001 1.96104 A11 2.13985 0.00000 0.00000 -0.00002 -0.00002 2.13983 A12 2.18225 0.00000 0.00000 0.00001 0.00001 2.18226 A13 1.96106 0.00000 0.00000 -0.00001 -0.00001 1.96106 A14 2.19188 0.00000 0.00000 -0.00001 -0.00001 2.19187 A15 2.13024 0.00000 0.00000 0.00002 0.00002 2.13025 A16 1.89800 0.00000 0.00000 0.00009 0.00009 1.89809 A17 1.99541 0.00000 0.00000 0.00001 0.00001 1.99541 A18 1.89137 0.00000 0.00000 -0.00005 -0.00005 1.89132 A19 2.00214 0.00000 0.00000 0.00002 0.00002 2.00216 A20 1.86395 0.00000 0.00000 -0.00006 -0.00006 1.86389 A21 1.80334 0.00000 0.00000 -0.00002 -0.00002 1.80332 A22 2.00668 0.00000 0.00000 0.00001 0.00001 2.00670 A23 2.19883 0.00000 0.00000 -0.00003 -0.00003 2.19880 A24 2.07736 0.00000 0.00000 0.00001 0.00001 2.07737 A25 2.15738 0.00000 0.00000 0.00000 0.00000 2.15738 A26 2.15408 0.00000 0.00000 0.00000 0.00000 2.15408 A27 1.97159 0.00000 0.00000 0.00000 0.00000 1.97159 A28 2.15653 0.00000 0.00000 0.00000 0.00000 2.15653 A29 2.15356 0.00000 0.00000 -0.00001 -0.00001 2.15355 A30 1.97303 0.00000 0.00000 0.00001 0.00001 1.97305 A31 2.03444 0.00000 0.00000 0.00002 0.00002 2.03446 A32 1.86875 -0.00001 0.00000 -0.00013 -0.00013 1.86861 A33 1.69173 0.00000 0.00000 -0.00001 -0.00001 1.69172 A34 1.94223 0.00001 0.00000 0.00019 0.00019 1.94242 D1 -0.88543 0.00000 0.00000 0.00003 0.00003 -0.88539 D2 -3.12376 0.00000 0.00000 0.00001 0.00001 -3.12375 D3 1.05798 0.00000 0.00000 -0.00003 -0.00003 1.05795 D4 2.24982 0.00000 0.00000 0.00005 0.00005 2.24987 D5 0.01149 0.00000 0.00000 0.00003 0.00003 0.01152 D6 -2.08996 0.00000 0.00000 -0.00001 -0.00001 -2.08997 D7 -0.03631 0.00000 0.00000 0.00001 0.00001 -0.03630 D8 3.13272 0.00000 0.00000 0.00006 0.00006 3.13279 D9 3.11210 0.00000 0.00000 -0.00001 -0.00001 3.11209 D10 -0.00206 0.00000 0.00000 0.00005 0.00005 -0.00201 D11 0.87277 0.00000 0.00000 0.00005 0.00005 0.87282 D12 -2.27996 0.00000 0.00000 0.00015 0.00015 -2.27981 D13 3.12031 0.00000 0.00000 0.00009 0.00009 3.12040 D14 -0.03242 0.00000 0.00000 0.00019 0.00019 -0.03223 D15 -1.07974 0.00000 0.00000 0.00006 0.00006 -1.07968 D16 2.05071 0.00000 0.00000 0.00016 0.00016 2.05088 D17 -2.94218 0.00000 0.00000 -0.00007 -0.00007 -2.94225 D18 -0.93816 0.00000 0.00000 0.00009 0.00009 -0.93807 D19 -0.92309 0.00000 0.00000 -0.00008 -0.00008 -0.92316 D20 1.08093 0.00000 0.00000 0.00009 0.00009 1.08102 D21 1.19476 0.00000 0.00000 -0.00011 -0.00011 1.19465 D22 -3.08441 0.00000 0.00000 0.00005 0.00005 -3.08435 D23 0.00241 0.00000 0.00000 -0.00014 -0.00014 0.00227 D24 3.14089 0.00000 0.00000 -0.00019 -0.00019 3.14070 D25 -3.12773 0.00000 0.00000 -0.00025 -0.00025 -3.12797 D26 0.01076 0.00000 0.00000 -0.00030 -0.00030 0.01046 D27 0.00265 0.00000 0.00000 0.00000 0.00000 0.00265 D28 -3.11991 0.00000 0.00000 -0.00005 -0.00005 -3.11996 D29 3.13166 0.00000 0.00000 0.00011 0.00011 3.13177 D30 0.00911 0.00000 0.00000 0.00006 0.00006 0.00917 D31 -0.88006 0.00000 0.00000 0.00016 0.00016 -0.87990 D32 3.14044 0.00000 0.00000 0.00005 0.00005 3.14049 D33 1.13993 0.00000 0.00000 0.00010 0.00010 1.14004 D34 2.26452 0.00000 0.00000 0.00021 0.00021 2.26472 D35 0.00183 0.00000 0.00000 0.00010 0.00010 0.00193 D36 -1.99868 0.00000 0.00000 0.00015 0.00015 -1.99852 D37 -3.13004 0.00000 0.00000 -0.00002 -0.00002 -3.13007 D38 -0.00169 0.00000 0.00000 -0.00010 -0.00010 -0.00180 D39 0.00816 0.00000 0.00000 -0.00008 -0.00008 0.00808 D40 3.13651 0.00000 0.00000 -0.00016 -0.00016 3.13635 D41 0.92829 0.00000 0.00000 -0.00007 -0.00007 0.92822 D42 -2.23869 0.00000 0.00000 -0.00013 -0.00013 -2.23882 D43 -3.09592 0.00000 0.00000 0.00003 0.00003 -3.09590 D44 0.02028 0.00000 0.00000 -0.00002 -0.00002 0.02025 D45 -1.10932 0.00000 0.00000 -0.00003 -0.00003 -1.10935 D46 2.00688 0.00000 0.00000 -0.00008 -0.00008 2.00680 D47 -0.99934 0.00000 0.00000 0.00008 0.00008 -0.99926 D48 1.04267 0.00000 0.00000 0.00012 0.00012 1.04280 D49 -3.12253 0.00000 0.00000 0.00011 0.00011 -3.12242 D50 -0.06203 0.00000 0.00000 -0.00015 -0.00015 -0.06218 D51 1.88207 -0.00001 0.00000 -0.00024 -0.00024 1.88183 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000540 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-7.405590D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4929 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3426 -DE/DX = 0.0 ! ! R3 R(1,8) 1.083 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5099 -DE/DX = 0.0 ! ! R5 R(2,9) 1.1045 -DE/DX = 0.0 ! ! R6 R(2,17) 1.8791 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4844 -DE/DX = 0.0 ! ! R8 R(3,10) 1.3353 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5267 -DE/DX = 0.0 ! ! R10 R(4,11) 1.3333 -DE/DX = 0.0 ! ! R11 R(5,6) 1.5145 -DE/DX = 0.0 ! ! R12 R(5,12) 1.1084 -DE/DX = 0.0 ! ! R13 R(5,16) 1.444 -DE/DX = 0.0 ! ! R14 R(6,13) 1.0795 -DE/DX = 0.0 ! ! R15 R(7,10) 1.0799 -DE/DX = 0.0 ! ! R16 R(10,19) 1.0807 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0811 -DE/DX = 0.0 ! ! R18 R(11,18) 1.082 -DE/DX = 0.0 ! ! R19 R(15,17) 1.4559 -DE/DX = 0.0 ! ! R20 R(16,17) 1.7022 -DE/DX = 0.0 ! ! A1 A(2,1,6) 116.1033 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.6726 -DE/DX = 0.0 ! ! A3 A(6,1,8) 125.2231 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.1547 -DE/DX = 0.0 ! ! A5 A(1,2,9) 113.9799 -DE/DX = 0.0 ! ! A6 A(1,2,17) 104.8221 -DE/DX = 0.0 ! ! A7 A(3,2,9) 113.0138 -DE/DX = 0.0 ! ! A8 A(3,2,17) 104.0188 -DE/DX = 0.0 ! ! A9 A(9,2,17) 110.0632 -DE/DX = 0.0 ! ! A10 A(2,3,4) 112.3586 -DE/DX = 0.0 ! ! A11 A(2,3,10) 122.6044 -DE/DX = 0.0 ! ! A12 A(4,3,10) 125.0336 -DE/DX = 0.0 ! ! A13 A(3,4,5) 112.3607 -DE/DX = 0.0 ! ! A14 A(3,4,11) 125.5855 -DE/DX = 0.0 ! ! A15 A(5,4,11) 122.0535 -DE/DX = 0.0 ! ! A16 A(4,5,6) 108.7476 -DE/DX = 0.0 ! ! A17 A(4,5,12) 114.3285 -DE/DX = 0.0 ! ! A18 A(4,5,16) 108.3676 -DE/DX = 0.0 ! ! A19 A(6,5,12) 114.7141 -DE/DX = 0.0 ! ! A20 A(6,5,16) 106.7967 -DE/DX = 0.0 ! ! A21 A(12,5,16) 103.3239 -DE/DX = 0.0 ! ! A22 A(1,6,5) 114.9744 -DE/DX = 0.0 ! ! A23 A(1,6,13) 125.9837 -DE/DX = 0.0 ! ! A24 A(5,6,13) 119.0238 -DE/DX = 0.0 ! ! A25 A(3,10,7) 123.6087 -DE/DX = 0.0 ! ! A26 A(3,10,19) 123.4198 -DE/DX = 0.0 ! ! A27 A(7,10,19) 112.9636 -DE/DX = 0.0 ! ! A28 A(4,11,14) 123.5601 -DE/DX = 0.0 ! ! A29 A(4,11,18) 123.3897 -DE/DX = 0.0 ! ! A30 A(14,11,18) 113.0464 -DE/DX = 0.0 ! ! A31 A(5,16,17) 116.5649 -DE/DX = 0.0 ! ! A32 A(2,17,15) 107.0712 -DE/DX = 0.0 ! ! A33 A(2,17,16) 96.9288 -DE/DX = 0.0 ! ! A34 A(15,17,16) 111.2817 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -50.7313 -DE/DX = 0.0 ! ! D2 D(6,1,2,9) -178.9784 -DE/DX = 0.0 ! ! D3 D(6,1,2,17) 60.6176 -DE/DX = 0.0 ! ! D4 D(8,1,2,3) 128.9054 -DE/DX = 0.0 ! ! D5 D(8,1,2,9) 0.6584 -DE/DX = 0.0 ! ! D6 D(8,1,2,17) -119.7456 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) -2.0802 -DE/DX = 0.0 ! ! D8 D(2,1,6,13) 179.4919 -DE/DX = 0.0 ! ! D9 D(8,1,6,5) 178.3099 -DE/DX = 0.0 ! ! D10 D(8,1,6,13) -0.118 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 50.0058 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) -130.6323 -DE/DX = 0.0 ! ! D13 D(9,2,3,4) 178.7807 -DE/DX = 0.0 ! ! D14 D(9,2,3,10) -1.8574 -DE/DX = 0.0 ! ! D15 D(17,2,3,4) -61.8646 -DE/DX = 0.0 ! ! D16 D(17,2,3,10) 117.4973 -DE/DX = 0.0 ! ! D17 D(1,2,17,15) -168.5743 -DE/DX = 0.0 ! ! D18 D(1,2,17,16) -53.7527 -DE/DX = 0.0 ! ! D19 D(3,2,17,15) -52.889 -DE/DX = 0.0 ! ! D20 D(3,2,17,16) 61.9326 -DE/DX = 0.0 ! ! D21 D(9,2,17,15) 68.4549 -DE/DX = 0.0 ! ! D22 D(9,2,17,16) -176.7235 -DE/DX = 0.0 ! ! D23 D(2,3,4,5) 0.1379 -DE/DX = 0.0 ! ! D24 D(2,3,4,11) 179.9599 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) -179.2056 -DE/DX = 0.0 ! ! D26 D(10,3,4,11) 0.6164 -DE/DX = 0.0 ! ! D27 D(2,3,10,7) 0.1517 -DE/DX = 0.0 ! ! D28 D(2,3,10,19) -178.7576 -DE/DX = 0.0 ! ! D29 D(4,3,10,7) 179.4311 -DE/DX = 0.0 ! ! D30 D(4,3,10,19) 0.5217 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -50.4236 -DE/DX = 0.0 ! ! D32 D(3,4,5,12) 179.9339 -DE/DX = 0.0 ! ! D33 D(3,4,5,16) 65.3135 -DE/DX = 0.0 ! ! D34 D(11,4,5,6) 129.7472 -DE/DX = 0.0 ! ! D35 D(11,4,5,12) 0.1048 -DE/DX = 0.0 ! ! D36 D(11,4,5,16) -114.5157 -DE/DX = 0.0 ! ! D37 D(3,4,11,14) -179.3382 -DE/DX = 0.0 ! ! D38 D(3,4,11,18) -0.097 -DE/DX = 0.0 ! ! D39 D(5,4,11,14) 0.4675 -DE/DX = 0.0 ! ! D40 D(5,4,11,18) 179.7087 -DE/DX = 0.0 ! ! D41 D(4,5,6,1) 53.1873 -DE/DX = 0.0 ! ! D42 D(4,5,6,13) -128.2675 -DE/DX = 0.0 ! ! D43 D(12,5,6,1) -177.3834 -DE/DX = 0.0 ! ! D44 D(12,5,6,13) 1.1618 -DE/DX = 0.0 ! ! D45 D(16,5,6,1) -63.5596 -DE/DX = 0.0 ! ! D46 D(16,5,6,13) 114.9857 -DE/DX = 0.0 ! ! D47 D(4,5,16,17) -57.258 -DE/DX = 0.0 ! ! D48 D(6,5,16,17) 59.7406 -DE/DX = 0.0 ! ! D49 D(12,5,16,17) -178.9076 -DE/DX = 0.0 ! ! D50 D(5,16,17,2) -3.554 -DE/DX = 0.0 ! ! D51 D(5,16,17,15) 107.8349 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-284|Freq|RPM6|ZDO|C8H8O2S1|EO1013|16-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.1238074275,-1.249523743,1.5671188008|C,-0 .4263864917,0.1724321554,1.2277441687|C,0.8020736958,0.8455258813,0.66 41994749|C,1.4307048961,0.0544559715,-0.4231646722|C,0.6785770329,-1.2 435543723,-0.7065404746|C,0.4613924983,-1.9757323969,0.6012694481|H,0. 7606243006,2.5871550332,1.8932431475|H,-0.379898293,-1.6139706964,2.55 43311346|H,-0.8907053775,0.7417455652,2.0524908439|C,1.2417030315,2.02 66384465,1.1054922874|C,2.5239109046,0.4016893992,-1.1029330646|H,1.12 01472731,-1.8600062252,-1.5149722259|H,0.7554106496,-3.0116334112,0.67 66255604|H,2.9485975394,-0.1959143092,-1.8974020535|O,-1.7174080982,1. 4227923707,-0.7789337298|O,-0.6290993462,-0.9090084134,-1.2196374761|S ,-1.6042568225,0.0777690979,-0.2333402452|H,3.0708429566,1.3178883886, -0.9233458195|H,2.107630078,2.5292122579,0.6987268949||Version=EM64W-G 09RevD.01|State=1-A|HF=-0.0323589|RMSD=1.144e-009|RMSF=7.809e-006|Zero Point=0.1344933|Thermal=0.1440868|Dipole=0.4063059,-0.7354703,1.279291 6|DipoleDeriv=-0.1468559,-0.0569128,0.057838,-0.1818463,0.1800146,-0.0 49681,0.0026567,0.0923024,-0.1881571,-0.5260932,0.015392,-0.1288827,0. 046756,-0.5555283,-0.0494902,-0.0165667,0.1609587,-0.5600652,0.404002, 0.0733885,-0.0474556,0.0818359,0.0250785,0.005134,-0.2328227,-0.115255 8,0.1043127,-0.1603528,-0.014809,0.0113788,-0.0778352,0.0894478,0.1513 81,0.092841,0.1259092,-0.0695344,0.7491016,-0.0458865,0.2223926,0.2824 71,0.1437589,-0.3475736,0.3323817,-0.2234704,0.2128689,-0.3797068,0.05 27913,-0.000139,0.0056387,-0.4614431,0.0703642,-0.0077723,-0.0763431,- 0.2552306,0.1466919,-0.0739518,-0.0453643,-0.0135411,0.2150974,0.06587 76,0.0092258,0.1053143,0.2560338,0.1646427,0.0267263,-0.022325,0.04491 84,0.079953,-0.0697424,-0.0282165,-0.0525185,0.2750229,0.1302657,-0.01 40771,-0.0780883,-0.0231804,0.1404183,0.1070122,-0.0404436,0.0170403,0 .2417804,-0.4755652,-0.0853207,-0.0439406,-0.0619532,-0.4716307,-0.063 5636,0.0177719,-0.0552099,-0.4591931,-0.4380985,0.0179187,0.064559,-0. 0274999,-0.3767707,-0.0136904,-0.008535,-0.0355235,-0.3652267,0.015461 2,-0.0124727,-0.0226896,-0.0239841,0.1260574,0.0628934,-0.0924553,0.14 28161,0.1725063,0.1871615,-0.0527842,0.0145015,-0.0544019,0.3318406,0. 0042897,0.0424308,-0.0057801,0.088995,0.1990527,-0.0340795,-0.0447072, -0.0886034,0.1583172,0.0688329,-0.0892322,0.0302867,0.248941,-0.686351 5,-0.1613645,0.070995,0.6944199,-0.8451788,0.2707054,-0.2347095,0.3457 776,-0.6124924,-1.0903754,0.3489039,0.0123766,0.0336818,-0.6750425,0.0 89706,-0.0228636,-0.1432629,-0.5534907,1.4850119,-0.1138082,-0.0993656 ,-0.7810901,1.5254354,-0.203538,0.2229677,-0.2138908,1.2183988,0.21746 65,0.0141374,-0.0081133,0.1154346,0.1697062,-0.0955927,0.0525555,-0.02 63333,0.1231533,0.2045368,0.1161859,0.0870453,0.0287627,0.200515,-0.00 3272,0.0007679,-0.0727876,0.1213554|Polar=90.911473,-7.9490968,104.061 9393,-12.9089942,14.9448434,84.0828928|HyperPolar=-24.7761272,26.36396 28,40.174732,-110.5065589,-24.6793784,-49.866688,91.6494024,-53.370601 4,-13.0366574,-20.8082061|PG=C01 [X(C8H8O2S1)]|NImag=0||0.28323293,-0. 15788982,0.56134146,-0.22158561,0.08898751,0.66043801,-0.06121130,0.03 304350,-0.01002406,0.37747103,0.03348935,-0.21516976,0.05608907,-0.018 87107,0.50873933,-0.00198747,0.02182259,-0.06812062,-0.10683824,0.0137 8399,0.37530908,0.00266485,-0.01696691,0.00429570,-0.15843844,-0.05181 359,0.05952670,0.43838205,-0.02056727,-0.03310867,0.01495657,-0.052245 10,-0.08084247,0.03170764,0.21025003,0.77201515,0.00523573,0.01969497, -0.00150937,0.04529634,0.01959750,-0.07485904,-0.08996567,0.24010925,0 .39924728,-0.00161651,-0.00090534,0.00304518,-0.02343120,0.00350600,0. 02857349,-0.08972806,0.03968621,0.04719475,0.69059915,-0.00137205,-0.0 0139716,0.00169110,-0.00234953,0.00698511,0.00080506,0.04975397,-0.108 24154,-0.07110009,0.17660459,0.45160301,0.00349573,0.00302371,-0.00379 176,0.02461618,-0.00326233,-0.01559271,0.05331913,-0.06125810,-0.15670 846,-0.31896090,0.05514361,0.47370333,0.00054851,-0.00742351,0.0193157 5,-0.00925948,0.00360158,-0.00294848,0.01110887,0.00104601,-0.00202382 ,-0.07415343,-0.05111725,-0.01105049,0.40489882,-0.00093208,0.01792866 ,-0.00047031,0.00065975,-0.00858870,-0.00026285,-0.00391271,-0.0298320 6,-0.02323143,-0.05332111,-0.16422458,-0.02334020,0.00350982,0.4555624 4,0.02135800,-0.00834892,-0.05374500,-0.00343410,0.00131339,-0.0128892 0,-0.00299818,-0.02511156,-0.00774596,-0.01236692,-0.02645820,-0.05920 093,-0.05306819,0.03979415,0.48629854,-0.15701621,0.11484232,0.1663193 3,-0.00282576,0.02602225,0.00285742,-0.00019767,-0.00108708,0.00142352 ,-0.00235288,-0.01467345,0.01108509,-0.06243976,-0.01034716,0.02052955 ,0.28570487,0.12537915,-0.21210138,-0.20914470,0.02546342,-0.04817102, -0.01728456,-0.00025486,-0.00698506,-0.00076484,-0.01558992,-0.0270929 1,0.02107450,-0.01679272,-0.09461007,0.07090010,-0.18197291,0.59961731 ,0.15958603,-0.18077125,-0.32825695,0.00755922,-0.02322925,0.01378461, 0.00037345,-0.00043246,-0.00204785,0.00769862,0.01679381,-0.00115598,0 .03425795,0.05041898,-0.16335073,-0.19410412,0.10815942,0.61413652,0.0 0009613,0.00010653,0.00002832,-0.00149036,0.00074868,-0.00135838,0.007 80303,-0.00383884,-0.00362666,0.00246260,-0.00272599,0.00332285,0.0002 1622,0.00002914,-0.00014052,-0.00005787,-0.00000909,-0.00005101,0.0774 8696,0.00002810,-0.00024904,-0.00001770,0.00123313,-0.00113057,0.00086 375,0.00662422,-0.02687047,-0.02870148,-0.00320435,-0.00029458,-0.0033 8967,0.00025068,-0.00022713,-0.00028455,-0.00007726,0.00010687,0.00011 111,-0.04535561,0.10779837,0.00038572,0.00030353,-0.00018979,-0.001277 75,0.00093916,-0.00197290,0.00389962,-0.01948834,-0.00979354,0.0030601 5,-0.00388485,0.00344665,-0.00013181,-0.00003980,-0.00021284,0.0000384 5,0.00017924,-0.00010063,-0.07845046,0.09728570,0.15444077,-0.05147012 ,-0.01575161,0.03863590,0.00764947,0.00207579,-0.00117853,-0.00072032, 0.00085570,0.00012342,-0.00008004,0.00031479,-0.00073459,0.00624832,0. 00271120,0.00344752,-0.00097477,-0.00026967,0.01765781,0.00003736,-0.0 0005555,-0.00005058,0.04102899,-0.01726000,-0.05434546,0.05746642,-0.0 0096716,-0.02123283,0.02644868,0.00094612,-0.00119925,0.00034304,-0.00 006367,0.00010260,-0.00042459,0.00312608,-0.00076030,0.00019965,0.0051 7267,0.00626093,-0.01427307,0.00002042,-0.00001952,0.00009012,0.010450 05,0.07245956,0.03795191,0.05741291,-0.19106178,0.00238382,0.01270347, -0.00822035,-0.00021223,0.00047209,-0.00003929,-0.00003893,-0.00001538 ,0.00008219,0.00319356,0.00040779,-0.00115074,0.01453775,-0.00068957,- 0.03312860,-0.00003768,0.00002296,0.00012896,-0.05715445,-0.06922901,0 .23310098,-0.00151086,0.01122605,0.00497715,-0.06388963,0.03705513,0.0 5366004,-0.01874413,0.00476670,0.02404914,-0.00171356,-0.00107863,0.00 122806,-0.00022510,0.00024010,0.00027534,0.00053727,0.00060002,-0.0000 0704,-0.00026035,-0.00079718,-0.00003582,0.00028748,-0.00002724,-0.000 12408,0.08390073,0.01477965,-0.02865225,-0.01624934,0.03890933,-0.0815 0373,-0.06717378,-0.00320778,0.00714485,0.00559768,-0.00145282,-0.0004 9388,0.00056518,0.00003197,0.00017596,-0.00019621,0.00060363,-0.002705 85,0.00095636,-0.00070015,-0.00041518,0.00015029,0.00026723,-0.0004911 5,0.00003685,-0.04647453,0.10629375,0.00112302,-0.00392155,0.00474665, 0.05920027,-0.07066679,-0.13560910,0.01748013,-0.00111911,-0.01178214, 0.00072123,0.00009114,0.00002147,0.00015698,0.00018055,0.00052729,-0.0 0002222,0.00137411,-0.00016690,0.00002089,0.00021963,0.00047904,-0.000 37190,0.00048739,0.00074471,-0.07337730,0.08334951,0.16652930,-0.00207 480,0.00076158,0.00065859,-0.02084802,-0.03479278,-0.00098872,-0.12052 003,-0.15484384,-0.05313148,0.00933266,0.00649101,0.00059464,-0.002017 71,-0.00023606,0.00140366,0.00081372,-0.00023581,-0.00053657,-0.075682 43,0.04545677,0.06009650,0.00017635,-0.00028666,-0.00004208,-0.0010931 5,-0.00061293,0.00019706,0.37280049,-0.00113939,0.00070056,0.00059639, -0.03058733,-0.02767425,0.00024024,-0.15706378,-0.47501274,-0.15581570 ,0.00740863,-0.03119591,-0.03166357,0.00077406,-0.00071849,-0.00091596 ,0.00032147,-0.00013285,-0.00045412,0.04769285,-0.08537269,-0.07047042 ,0.00016842,-0.00009598,-0.00008840,-0.00049380,-0.00060292,0.00023421 ,0.20385226,0.69816367,0.00078467,0.00010561,0.00014590,0.00410349,0.0 0681620,0.00784987,-0.05556703,-0.15873773,-0.11919615,0.00137716,-0.0 3003561,-0.01706090,0.00214645,-0.00049522,-0.00170653,-0.00032890,0.0 0005769,0.00043637,0.06155408,-0.06850610,-0.13981059,-0.00011319,-0.0 0001842,-0.00023730,0.00034972,0.00009226,-0.00043489,-0.06872098,0.21 943875,0.33817064,0.00014065,0.00012976,-0.00005655,-0.00054555,0.0004 0263,0.00111468,-0.02133728,0.01165569,0.03033791,-0.42353606,-0.11974 336,0.22568670,-0.02533106,-0.02408618,0.00795371,-0.00046246,-0.00134 051,-0.00065652,0.00001663,-0.00009650,-0.00038535,0.00010687,0.000103 22,-0.00008591,-0.00015193,-0.00013680,-0.00008450,-0.00139041,-0.0025 2625,0.00045547,0.62227083,-0.00006320,-0.00038394,0.00021859,0.001734 61,-0.00006227,-0.00170204,0.00908796,0.00786873,-0.00521291,-0.116124 37,-0.10022869,0.06689688,-0.02839966,-0.01666580,0.00970780,-0.001398 69,-0.00178033,-0.00023946,0.00006194,0.00012837,0.00020224,0.00011128 ,0.00016031,-0.00008529,0.00024771,0.00009946,-0.00004312,0.00153226,- 0.00201437,-0.00330319,0.17186992,0.38503252,-0.00003267,-0.00034557,0 .00014253,0.00233791,-0.00092936,-0.00126305,0.02886004,-0.00783645,-0 .02504356,0.22742728,0.06919834,-0.19964047,0.00580278,0.00546622,0.00 558463,-0.00029642,-0.00035828,0.00019625,-0.00016738,0.00034643,0.000 02433,-0.00003503,0.00003527,-0.00001651,0.00028131,0.00019681,-0.0000 4256,0.00313420,0.00019306,-0.00162456,-0.29589744,0.03645363,0.406550 91,0.00048952,0.00007491,0.00021831,0.00122676,-0.00009246,-0.00007198 ,-0.00106499,-0.00164996,0.00010582,0.00554344,-0.00770360,-0.00669873 ,-0.05593143,0.03526663,0.04971776,0.00073585,0.00099041,0.00939992,-0 .00005721,-0.00004737,0.00004042,-0.00023903,-0.00012029,0.00001394,-0 .00016197,-0.00000140,-0.00014200,0.00028955,-0.00026970,-0.00044418,- 0.00047508,-0.00086479,-0.00032734,0.08571566,-0.00017368,-0.00131042, 0.00157911,-0.00015877,0.00037217,0.00007677,-0.00149990,-0.00181086,- 0.00020029,0.00082734,-0.02386401,-0.02063384,0.03652573,-0.08656234,- 0.07121405,-0.00328013,0.00620367,0.00786261,-0.00004304,-0.00006648,- 0.00003213,-0.00018388,0.00026583,0.00007071,0.00003042,-0.00004793,0. 00001573,0.00030086,-0.00017172,-0.00034020,-0.00042550,-0.00104450,-0 .00025181,-0.04997104,0.11521228,0.00035189,0.00145484,-0.00201451,0.0 0054842,0.00018028,0.00022159,-0.00015650,-0.00036243,0.00022256,-0.00 045759,-0.01251592,-0.00462275,0.05042937,-0.07122426,-0.12710006,0.01 267120,-0.00528125,-0.03031046,-0.00001639,-0.00003782,-0.00001315,0.0 0016048,-0.00020521,-0.00032428,-0.00006357,-0.00002765,-0.00011513,0. 00010363,0.00007519,-0.00003015,-0.00003836,-0.00017638,-0.00006733,-0 .06425638,0.08713425,0.15844153,-0.00180640,0.01846091,0.00516598,0.00 560146,0.00192139,0.00358456,-0.00019090,0.00065814,-0.00030632,-0.000 25366,-0.00057534,-0.00028196,0.00821220,-0.00005349,0.00105058,-0.053 88832,0.04759231,-0.00614102,0.00001797,0.00001127,-0.00001212,-0.0017 2508,-0.00043191,-0.00030224,-0.00008465,0.00030732,-0.00008497,-0.000 03305,0.00002518,-0.00000756,-0.00011050,0.00019367,-0.00001238,0.0002 5198,-0.00026997,0.00011655,0.04454087,0.01303588,-0.02608658,-0.00989 492,0.00227282,0.00072421,-0.00046953,-0.00030500,0.00037055,0.0000772 0,0.00000599,-0.00033656,0.00026534,0.00413038,-0.01871304,0.01331490, 0.04810207,-0.21018480,0.01172124,0.00000510,-0.00006163,-0.00006211,- 0.00028675,0.00029824,-0.00098693,0.00005692,-0.00026971,-0.00001491,0 .00021936,0.00018517,-0.00003379,0.00013464,-0.00002605,-0.00007130,-0 .00012414,0.00052289,0.00024030,-0.06683562,0.25427038,0.00929372,-0.0 2252590,-0.00042033,0.00326102,-0.00098408,-0.00033601,0.00008561,0.00 022868,-0.00027160,0.00029230,0.00050534,-0.00191911,-0.00152842,0.024 68091,-0.00679136,-0.00586485,0.01299433,-0.03547498,0.00001302,0.0000 1670,-0.00000132,-0.00041641,-0.00072802,-0.00016600,0.00004940,-0.000 25999,0.00017463,-0.00008180,0.00000818,0.00005463,0.00027196,0.000342 49,0.00010542,0.00001269,0.00069713,-0.00031788,-0.00415035,-0.0153028 7,0.04721519,0.00001389,0.00015843,-0.00004966,-0.00040391,0.00015568, 0.00004520,0.00117771,-0.00313361,0.00430798,-0.01835948,0.01058428,0. 02895773,-0.00227774,0.00051256,-0.00061872,0.00029853,0.00039523,-0.0 0010664,-0.00021750,0.00018716,-0.00016902,-0.00001958,-0.00003917,0.0 0004546,-0.00006726,-0.00001054,0.00004187,-0.00000294,-0.00005371,-0. 00036467,-0.06464292,0.04233106,0.05024172,-0.00025173,-0.00068771,-0. 00001124,0.00003148,-0.00005864,-0.00007061,0.07773156,-0.00000262,0.0 0000497,-0.00003437,-0.00029631,-0.00012844,0.00034712,-0.00251902,0.0 0161494,-0.00301097,-0.00059122,0.00639908,0.00052119,0.00055750,0.000 06551,0.00181367,-0.00020357,-0.00046767,-0.00003793,0.00026574,-0.000 19207,0.00004395,0.00003291,0.00001791,-0.00001097,-0.00001313,-0.0000 1354,-0.00001813,0.00016497,0.00001008,0.00022351,0.04452998,-0.095574 11,-0.07724323,-0.00047666,-0.00019262,0.00021277,-0.00007949,0.000082 35,0.00008475,-0.04352008,0.10312785,-0.00004082,0.00001603,0.00002785 ,-0.00034331,-0.00010785,-0.00029405,0.00486697,-0.00228571,0.00312151 ,0.02112180,-0.00910107,-0.01752937,0.00021059,0.00218216,-0.00137790, -0.00003574,-0.00005398,-0.00014152,-0.00012664,0.00011997,-0.00040620 ,0.00003796,0.00004168,-0.00003605,0.00004395,0.00002016,-0.00003385,- 0.00020136,0.00030281,0.00014524,0.05172541,-0.07527025,-0.14028876,0. 00008268,0.00026448,0.00036939,0.00003084,0.00009585,0.00003301,-0.079 19633,0.09547600,0.15823894,-0.00143727,0.00089602,-0.00191018,0.00467 415,0.01385142,-0.00834337,-0.00093273,-0.00042020,0.00001508,-0.00055 927,-0.00002141,-0.00010720,0.00040979,-0.00034084,-0.00007188,0.00035 261,0.00031590,-0.00039889,0.00010677,0.00003259,0.00048698,-0.0002487 2,0.00029286,0.00003141,-0.00061280,-0.00021032,0.00011340,-0.00031839 ,0.00036118,-0.00100755,-0.00034310,0.00045701,0.00000935,0.00026767,- 0.00017546,0.00014461,0.00006898,-0.00003119,-0.00001028,0.00018252,-0 .00022998,-0.00007853,0.02983053,-0.00002754,0.00349177,0.00052192,0.0 0977452,-0.00431362,0.01160369,-0.00254572,-0.00185084,0.00306772,0.00 025427,-0.00007152,-0.00056498,-0.00412841,-0.00383178,-0.00441087,0.0 0079661,-0.00123261,-0.00024096,0.00076562,-0.00074681,-0.00018389,-0. 00003829,0.00009932,-0.00061689,0.00185090,-0.00188730,-0.00099686,0.0 0024307,0.00206575,-0.00070163,0.00037074,0.00073172,-0.00019981,0.001 14862,0.00015556,0.00125931,-0.00018555,0.00076632,-0.00018833,-0.0001 5776,-0.00003033,0.00027422,-0.04707498,0.40770288,-0.00196361,-0.0012 3211,-0.00230640,-0.00613381,0.01730555,-0.01371049,0.00175055,0.00088 862,-0.00054463,-0.00016662,-0.00006988,0.00043447,-0.00164766,0.00134 543,0.00134686,-0.00027716,0.00039378,0.00086579,0.00026501,0.00020149 ,0.00014144,-0.00004342,0.00030209,0.00023873,-0.00050759,-0.00012763, 0.00066215,-0.00095082,-0.00042728,0.00028212,-0.00015182,-0.00015185, 0.00047170,-0.00062662,0.00005051,-0.00073398,0.00028959,-0.00036116,0 .00022401,-0.00001774,-0.00003424,-0.00026212,0.02436098,-0.16098830,0 .08729807,-0.00030480,0.01172473,0.00293353,0.01858113,-0.00691625,0.0 0686779,-0.00447580,-0.00223266,0.00302564,-0.04647004,-0.01429958,-0. 01833602,-0.16186743,0.02774552,-0.05206497,-0.00763877,0.01578426,-0. 03732878,-0.00047009,0.00004062,0.00001359,-0.00041655,-0.00085352,0.0 0045090,-0.00109234,-0.00005209,-0.00186530,0.00194232,-0.00003631,-0. 00107031,-0.00068932,-0.00334926,-0.00216017,-0.03176438,0.01731681,0. 00237991,-0.00065405,-0.00036871,-0.00166216,0.00011616,0.00026708,-0. 00132411,0.00296041,0.01401609,0.00287576,0.30801730,0.00023693,-0.006 35890,-0.00069353,-0.00041915,0.00234938,-0.01439651,0.00219475,0.0002 8684,-0.00140186,-0.01745972,0.00372506,-0.00717323,0.02530717,-0.0436 0309,-0.00360811,0.01667493,-0.00592610,0.02584560,0.00009354,0.000084 62,0.00025028,-0.00058882,0.00031928,-0.00075732,-0.00127140,0.0001669 7,-0.00023585,-0.00061688,0.00000887,-0.00010612,-0.00141777,-0.000339 97,0.00071819,0.02450220,-0.00750684,0.00125540,-0.00092032,-0.0006050 1,0.00064017,-0.00014593,-0.00024672,-0.00032322,0.01349487,-0.0161762 6,-0.00709571,-0.09349187,0.13395067,-0.00079442,-0.00187264,-0.004208 44,0.00573802,-0.00859023,-0.02049265,0.00196340,0.00021037,0.00006352 ,-0.01687830,-0.00574705,-0.00200194,-0.07607331,0.00690195,-0.0763969 9,-0.02918265,0.01934078,-0.02481875,0.00001766,0.00020006,0.00011069, 0.00106295,0.00019368,0.00110850,-0.00257032,0.00031160,-0.00159845,-0 .00058430,-0.00043096,0.00027887,-0.00025455,-0.00034892,0.00043222,0. 01372690,-0.00485555,0.00626326,0.00148649,0.00029106,-0.00118101,-0.0 0020874,-0.00014156,-0.00042431,-0.00060348,0.00088822,-0.00230055,0.0 7429570,0.04449146,0.18207354,-0.00828114,0.00830006,-0.01201769,-0.07 622590,-0.00795761,-0.03467397,-0.02952337,-0.01005578,-0.01417437,-0. 00166079,0.00019946,0.00151117,-0.03876240,0.02576343,0.01465665,0.000 10391,0.00048635,0.00273437,0.00012597,-0.00008950,-0.00094576,0.00029 537,-0.00003845,-0.00073041,0.00493245,-0.00208338,-0.00327463,-0.0013 9647,0.00066066,0.00130090,0.00100671,0.00020298,-0.00019045,-0.004660 71,0.00177925,-0.00187128,-0.00008411,0.00016418,0.00036953,-0.0003920 6,0.00049538,0.00045401,-0.03489196,0.02532197,-0.01723247,-0.07679539 ,0.03291822,0.02865178,0.26655365,0.01225246,-0.00496015,0.01447741,-0 .00460862,-0.02970255,-0.00332528,-0.00921852,0.00128377,-0.00584436,- 0.00198787,0.00114185,0.00014477,0.03248707,-0.00683310,0.00589440,-0. 00028011,-0.00144665,-0.00207303,-0.00124893,0.00065401,-0.00038412,0. 00030322,-0.00177627,0.00127305,-0.00602531,0.00311807,-0.00889652,0.0 0022244,-0.00239487,0.00065623,-0.00028891,-0.00211617,-0.00055363,-0. 00083859,-0.00009501,-0.00185709,0.00024628,-0.00082759,-0.00009108,0. 00018180,0.00030086,-0.00041307,0.01861850,-0.38410554,0.14962621,0.03 460922,-0.05963069,-0.05090418,-0.07459088,0.48682174,-0.01236499,0.02 690824,-0.01007018,-0.02919327,-0.01758616,-0.04685690,-0.02214010,-0. 00985196,0.00166252,-0.00185161,0.00099761,-0.00145732,0.02958092,-0.0 0881049,0.01485194,0.00108080,-0.00042355,-0.01051963,-0.00034846,-0.0 0063779,-0.00025367,-0.00117909,-0.00062623,-0.00105932,-0.00829353,-0 .00722408,-0.02405644,0.00245983,0.00262499,-0.00162420,0.00024111,-0. 00086225,-0.00177313,-0.00076378,-0.00013655,0.00021460,-0.00049880,0. 00115551,-0.00096260,0.00028688,0.00011677,0.00021684,-0.01280276,0.15 087122,-0.07174484,0.02089886,-0.03825859,-0.05687201,0.03499492,-0.09 778105,0.20886346,-0.00000487,-0.00014924,-0.00001293,0.00034805,0.000 07366,-0.00024790,-0.00233770,0.00069592,-0.00062058,-0.02292168,-0.02 841550,0.00424462,0.00045525,-0.00333276,0.00418022,-0.00051136,-0.000 63240,-0.00002620,0.00006061,0.00000141,0.00025706,0.00003785,0.000011 81,0.00003136,0.00000652,0.00002323,0.00005017,-0.00054447,-0.00003197 ,0.00026970,-0.08420340,-0.07776657,-0.01910563,0.00005711,0.00006917, 0.00000089,0.00003884,-0.00007559,0.00010132,0.00693891,0.00192075,0.0 0282463,0.00025840,-0.00003922,0.00000872,0.00124494,0.00065296,0.0001 0257,-0.00051397,0.00000504,0.00019136,0.10122739,0.00003387,0.0001773 9,-0.00001717,0.00021039,-0.00018619,-0.00012971,0.00049742,-0.0003713 7,0.00181021,-0.01827976,-0.01077560,0.00345730,-0.00303454,0.00145527 ,-0.00242073,0.00063169,0.00054777,-0.00000918,-0.00026414,0.00013261, 0.00009898,-0.00006945,-0.00008094,0.00005396,0.00001330,0.00004796,0. 00001113,-0.00001576,-0.00028450,-0.00031112,-0.07905526,-0.17311505,- 0.02445582,0.00009333,-0.00008692,-0.00010748,-0.00003264,-0.00006133, -0.00009820,-0.00669691,-0.01480183,-0.01104023,0.00004656,-0.00040903 ,0.00020436,-0.00028628,-0.00047971,-0.00009493,-0.00051726,0.00046939 ,-0.00020586,0.10649254,0.19753068,-0.00005146,-0.00010280,-0.00001084 ,-0.00020490,-0.00003567,-0.00004206,-0.00084141,0.00159093,-0.0017950 5,0.01192200,0.01267622,0.00445779,0.00344235,-0.00322604,0.00284140,- 0.00043702,-0.00039607,0.00004784,0.00004053,-0.00013951,0.00023272,0. 00005264,0.00000137,0.00001272,0.00000319,-0.00000417,0.00001387,0.000 31855,-0.00011070,-0.00058495,-0.02029554,-0.02589627,-0.04330862,0.00 002910,-0.00008843,-0.00007585,0.00002470,-0.00002193,0.00003459,-0.00 327119,-0.01832825,-0.00156536,0.00005889,0.00007592,-0.00011246,0.001 95070,0.00078289,0.00020844,-0.00035121,0.00023260,0.00064028,0.007552 77,0.03334175,0.03906132,-0.00045239,-0.00063833,0.00006289,0.00301807 ,-0.00245973,0.00240811,-0.01292561,-0.01953993,0.00273269,-0.00110086 ,0.00012828,-0.00189220,0.00016625,0.00012482,0.00018991,-0.00018051,0 .00009108,0.00008969,-0.01019417,-0.00414285,0.01318044,0.00002567,-0. 00003516,0.00008760,-0.00005662,0.00002028,0.00011783,-0.15943325,-0.0 6906235,0.05528304,-0.00032272,0.00013548,0.00013032,0.00002901,0.0000 1932,-0.00003567,0.00006709,-0.00004178,0.00003440,0.00014471,-0.00030 209,-0.00005168,0.00023233,-0.00034519,0.00016884,-0.00022264,0.000255 83,0.00010470,0.00016971,0.00016184,-0.00029882,0.00036372,0.00023289, 0.00005751,0.18067239,0.00019217,0.00047832,-0.00006186,-0.00279819,-0 .00046371,-0.00295499,-0.03004642,-0.02445910,0.00498711,0.00068701,-0 .00174082,0.00061740,-0.00045189,-0.00001620,0.00003071,0.00015284,0.0 0010076,-0.00010805,0.00439616,0.00674141,-0.00499815,-0.00004670,0.00 001775,0.00002584,0.00009400,0.00003638,-0.00005049,-0.06760359,-0.075 46311,0.03519834,-0.00007920,-0.00067005,-0.00036198,0.00008371,0.0000 2703,-0.00001685,-0.00003204,-0.00004793,-0.00002020,-0.00000216,0.000 02399,-0.00019838,0.00013754,-0.00035787,0.00017007,0.00038136,-0.0000 1816,0.00015767,-0.00095862,0.00009916,-0.00027095,0.00049669,0.000291 47,-0.00035165,0.09539719,0.09542084,-0.00074527,-0.00060944,0.0002051 4,0.00240366,-0.00333731,0.00309286,-0.00454000,-0.00367977,0.00701880 ,-0.00171318,0.00102595,-0.00146464,-0.00006433,-0.00027724,0.00021756 ,0.00000620,-0.00007678,0.00000538,0.01906137,0.00232651,-0.00624966,0 .00009832,-0.00010492,0.00002336,0.00006184,-0.00001369,-0.00005967,0. 05627157,0.03666328,-0.06505340,0.00011946,-0.00052990,-0.00043943,-0. 00001654,0.00000156,-0.00000753,0.00004826,0.00005791,0.00000055,0.000 15798,0.00001980,0.00020706,0.00011364,0.00053040,-0.00025007,0.000119 29,0.00006610,-0.00024399,0.00078951,-0.00018143,0.00080237,0.00019795 ,-0.00008725,-0.00005567,-0.07236968,-0.03179352,0.06225111||0.0000035 5,-0.00000695,-0.00000162,-0.00000177,0.00000862,-0.00001576,-0.000008 73,-0.00000565,0.00001356,-0.00000251,-0.00000340,-0.00000100,-0.00001 573,0.00000375,-0.00001675,0.00000160,-0.00000631,0.00000806,-0.000001 47,0.00000128,-0.00000136,-0.00000084,0.00000053,0.00000048,-0.0000023 8,0.00000056,-0.00000082,0.00000380,0.00000240,0.00000093,-0.00000250, 0.00000038,-0.00000504,-0.00000081,0.00000138,0.00000271,0.00000097,0. 00000341,-0.00000108,0.00000089,0.00000001,0.00000005,0.00000275,-0.00 002572,0.00000213,0.00001922,-0.00000156,-0.00000033,0.00000140,0.0000 2780,0.00001408,0.00000325,-0.00000118,0.00000201,-0.00000069,0.000000 65,-0.00000023|||@ Children are likely to live up to what you believe of them. -- Lady Bird Johnson Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 30 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Dec 16 19:13:07 2017.