Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9868. 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 14-Dec-2017 ****************************************** %nprocshared=1 Will use up to 1 processors via shared memory. %chk=\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercis e_3\cheletropic\E3_che_pm6TScalc_vhp115.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid=ult rafine pop=full gfprint ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,24=100,25=1,41=3900000,71=2,75=-5,140=1/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=3,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,26=1/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=3900000,71=1,75=-5,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20,26=1/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.28846 0.44231 0. C -0.29349 1.91282 0.01383 C -1.44172 2.5837 0.62299 C -2.47771 1.88542 1.13895 C -2.47212 0.43303 1.12614 C -1.43094 -0.24804 0.59765 C 0.82988 -0.23779 -0.38054 C 0.81924 2.60827 -0.35349 H -1.42938 3.67366 0.62961 H -3.34097 2.38256 1.58043 H -3.33135 -0.07849 1.55896 H -1.41017 -1.33783 0.58515 S 2.16927 1.16529 1.065 O 1.7635 1.14426 2.42722 O 3.47108 1.17448 0.48874 H 1.55814 2.2656 -1.07077 H 0.91958 3.66886 -0.15267 H 1.56187 0.12235 -1.0968 H 0.93788 -1.30134 -0.19976 Add virtual bond connecting atoms S13 and C7 Dist= 4.57D+00. Add virtual bond connecting atoms S13 and C8 Dist= 4.60D+00. Add virtual bond connecting atoms S13 and H16 Dist= 4.68D+00. Add virtual bond connecting atoms S13 and H18 Dist= 4.68D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4706 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4625 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3631 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4627 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3626 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3517 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0901 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4525 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3517 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0896 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0901 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.4191 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0856 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.0842 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.4325 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0853 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.0841 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4215 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4237 calculate D2E/DX2 analytically ! ! R21 R(13,16) 2.4791 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4759 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.7416 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 120.2874 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.2968 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.7246 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 120.3329 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.2795 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.5795 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 116.888 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.5276 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.6802 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.7478 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.5717 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.6796 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.5731 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.7469 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.5759 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 116.8939 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.5252 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 89.8885 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.8812 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.6414 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 114.4663 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.6095 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 89.6138 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 124.9585 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 121.6654 calculate D2E/DX2 analytically ! ! A27 A(13,8,17) 114.8959 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.6109 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 71.8391 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.9537 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 105.5537 calculate D2E/DX2 analytically ! ! A32 A(7,13,16) 66.8046 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 114.1527 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 105.5227 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 66.7062 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 130.4658 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 139.6216 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.5044 calculate D2E/DX2 analytically ! ! A39 A(15,13,16) 82.7514 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 82.7395 calculate D2E/DX2 analytically ! ! A41 A(16,13,18) 51.2627 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -0.0733 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 170.7137 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -170.786 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0009 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.1495 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.6487 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.7633 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.0348 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 47.5601 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -30.2948 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 166.5905 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -122.8174 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) 159.3278 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -3.7869 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.0452 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.7483 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.7401 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.0533 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -47.22 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 29.8336 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -166.5905 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) 123.2347 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -159.7118 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 3.8641 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.1236 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -179.1034 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.7066 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.0663 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) -0.0188 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.7654 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.801 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) -0.0168 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.1351 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.7 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 179.0898 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.0751 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) -51.6826 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) 57.3118 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) -153.2813 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,16) -78.4556 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) -176.8152 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) -67.8209 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) 81.5861 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,16) 156.4117 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) 51.6792 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) -57.0551 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) 153.3199 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) 78.5316 calculate D2E/DX2 analytically ! ! D49 D(17,8,13,7) 176.8225 calculate D2E/DX2 analytically ! ! D50 D(17,8,13,14) 68.0881 calculate D2E/DX2 analytically ! ! D51 D(17,8,13,15) -81.5369 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,18) -156.3251 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.288462 0.442308 0.000000 2 6 0 -0.293488 1.912820 0.013830 3 6 0 -1.441722 2.583697 0.622991 4 6 0 -2.477714 1.885423 1.138954 5 6 0 -2.472116 0.433026 1.126141 6 6 0 -1.430937 -0.248041 0.597647 7 6 0 0.829881 -0.237785 -0.380542 8 6 0 0.819240 2.608266 -0.353489 9 1 0 -1.429377 3.673660 0.629614 10 1 0 -3.340973 2.382561 1.580427 11 1 0 -3.331348 -0.078489 1.558963 12 1 0 -1.410174 -1.337832 0.585147 13 16 0 2.169266 1.165286 1.065004 14 8 0 1.763495 1.144261 2.427215 15 8 0 3.471079 1.174476 0.488735 16 1 0 1.558141 2.265599 -1.070774 17 1 0 0.919577 3.668862 -0.152674 18 1 0 1.561869 0.122355 -1.096798 19 1 0 0.937875 -1.301335 -0.199756 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.470586 0.000000 3 C 2.510712 1.462735 0.000000 4 C 2.858780 2.457132 1.351697 0.000000 5 C 2.456954 2.858924 2.437264 1.452464 0.000000 6 C 1.462536 2.510767 2.831872 2.437299 1.351744 7 C 1.363096 2.458168 3.758726 4.213913 3.690971 8 C 2.458319 1.362620 2.462938 3.690500 4.213549 9 H 3.484212 2.184031 1.090053 2.134533 3.440284 10 H 3.947170 3.458619 2.136421 1.089615 2.182195 11 H 3.458432 3.947321 3.396169 2.182212 1.089616 12 H 2.183926 3.484269 3.921838 3.440308 2.134557 13 S 2.774411 2.780096 3.904677 4.703030 4.699188 14 O 3.254941 3.262865 3.949762 4.494084 4.487655 15 O 3.861228 3.865573 5.112684 6.026306 6.023089 16 H 2.807292 2.174707 3.459654 4.616877 4.942442 17 H 3.448669 2.140779 2.712005 4.048524 4.858969 18 H 2.174640 2.807420 4.247050 4.942188 4.616385 19 H 2.141050 3.448575 4.629565 4.859405 4.048957 6 7 8 9 10 6 C 0.000000 7 C 2.463383 0.000000 8 C 3.758516 2.846199 0.000000 9 H 3.921832 4.628614 2.675413 0.000000 10 H 3.396198 5.301663 4.593294 2.495031 0.000000 11 H 2.136455 4.593787 5.301274 4.308109 2.461162 12 H 1.090060 2.675912 4.628500 5.011726 4.308119 13 S 3.895815 2.419125 2.432465 4.408144 5.666582 14 O 3.935762 3.265760 3.281348 4.452377 5.320341 15 O 5.105407 3.118662 3.130071 5.502748 7.003950 16 H 4.246952 2.696982 1.085308 3.714730 5.571702 17 H 4.629258 3.914315 1.084093 2.475799 4.776033 18 H 3.459079 1.085601 2.698844 4.953768 6.026104 19 H 2.712296 1.084198 3.914421 5.571563 5.920193 11 12 13 14 15 11 H 0.000000 12 H 2.495029 0.000000 13 S 5.661071 4.394116 0.000000 14 O 5.310970 4.430144 1.421517 0.000000 15 O 6.999166 5.490685 1.423688 2.583498 0.000000 16 H 6.026389 4.953553 2.479054 3.679062 2.698509 17 H 5.919688 5.571275 3.051615 3.706971 3.625401 18 H 5.571084 3.714044 2.475889 3.674726 2.695544 19 H 4.776475 2.476033 3.033177 3.682875 3.608432 16 17 18 19 16 H 0.000000 17 H 1.794385 0.000000 18 H 2.143405 3.725805 0.000000 19 H 3.723764 4.970454 1.794699 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 -0.646627 -0.726648 -0.668125 2 6 0 -0.651653 0.743864 -0.654295 3 6 0 -1.799887 1.414741 -0.045134 4 6 0 -2.835879 0.716467 0.470829 5 6 0 -2.830281 -0.735930 0.458016 6 6 0 -1.789102 -1.416997 -0.070478 7 6 0 0.471716 -1.406741 -1.048667 8 6 0 0.461075 1.439310 -1.021614 9 1 0 -1.787542 2.504704 -0.038511 10 1 0 -3.699138 1.213605 0.912302 11 1 0 -3.689513 -1.247445 0.890838 12 1 0 -1.768339 -2.506788 -0.082978 13 16 0 1.811101 -0.003670 0.396879 14 8 0 1.405330 -0.024695 1.759090 15 8 0 3.112914 0.005520 -0.179390 16 1 0 1.199976 1.096643 -1.738899 17 1 0 0.561412 2.499906 -0.820799 18 1 0 1.203704 -1.046601 -1.764923 19 1 0 0.579710 -2.470291 -0.867881 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9565101 0.7023404 0.6589602 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.221948109909 -1.373165948287 -1.262573379905 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.231445964442 1.405699006524 -1.236438467487 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.401293802421 2.673472734328 -0.085291006652 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 -5.359034915075 1.353926044511 0.889737758050 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 -5.348456138315 -1.390706521367 0.865524697109 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 -3.380912930862 -2.677736565090 -0.133184225764 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 C7 Shell 7 SP 6 bf 25 - 28 0.891413924801 -2.658355393981 -1.981693541966 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.871305172921 2.719901555585 -1.930570780893 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 H9 Shell 9 S 6 bf 33 - 33 -3.377965200752 4.733204300071 -0.072775350474 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -6.990358037584 2.293380661347 1.724000823113 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -6.972169271277 -2.357329837395 1.683439741397 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.341676479734 -4.737143095888 -0.156805802425 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 S13 Shell 13 SPD 6 bf 37 - 45 3.422484674481 -0.006935376112 0.749992510523 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 O14 Shell 14 SP 6 bf 46 - 49 2.655688613115 -0.046666893164 3.324198235727 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 O15 Shell 15 SP 6 bf 50 - 53 5.882554720142 0.010431287599 -0.338998078349 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 H16 Shell 16 S 6 bf 54 - 54 2.267625723439 2.072354816528 -3.286042990120 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.060914558291 4.724137539428 -1.551085427517 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.274670755076 -1.977789379192 -3.335221223002 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 1.095493074604 -4.668173615930 -1.640057513306 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 337.3515018165 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) = 0.309700733794E-02 A.U. after 21 cycles NFock= 20 Conv=0.42D-08 -V/T= 1.0001 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 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= 57 RMS=1.45D-02 Max=1.56D-01 NDo= 57 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 57 RMS=5.98D-03 Max=7.13D-02 NDo= 60 LinEq1: Iter= 2 NonCon= 57 RMS=1.56D-03 Max=2.22D-02 NDo= 60 LinEq1: Iter= 3 NonCon= 57 RMS=3.63D-04 Max=3.66D-03 NDo= 60 LinEq1: Iter= 4 NonCon= 57 RMS=7.34D-05 Max=6.19D-04 NDo= 60 LinEq1: Iter= 5 NonCon= 57 RMS=1.67D-05 Max=1.63D-04 NDo= 60 LinEq1: Iter= 6 NonCon= 57 RMS=5.77D-06 Max=4.18D-05 NDo= 60 LinEq1: Iter= 7 NonCon= 57 RMS=1.33D-06 Max=1.32D-05 NDo= 60 LinEq1: Iter= 8 NonCon= 56 RMS=2.43D-07 Max=2.30D-06 NDo= 60 LinEq1: Iter= 9 NonCon= 39 RMS=6.33D-08 Max=4.79D-07 NDo= 60 LinEq1: Iter= 10 NonCon= 9 RMS=1.40D-08 Max=1.22D-07 NDo= 60 LinEq1: Iter= 11 NonCon= 0 RMS=3.53D-09 Max=2.72D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 11 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -1.17750 -1.10837 -1.09406 -1.03202 -0.99946 Alpha occ. eigenvalues -- -0.91238 -0.85675 -0.78148 -0.73602 -0.73041 Alpha occ. eigenvalues -- -0.64138 -0.62084 -0.60309 -0.55254 -0.55131 Alpha occ. eigenvalues -- -0.54200 -0.53792 -0.53213 -0.51993 -0.50972 Alpha occ. eigenvalues -- -0.48289 -0.46604 -0.44215 -0.43297 -0.43002 Alpha occ. eigenvalues -- -0.41456 -0.40282 -0.33090 -0.32994 Alpha virt. eigenvalues -- -0.05136 -0.01459 0.01844 0.02732 0.04117 Alpha virt. eigenvalues -- 0.08157 0.10475 0.12852 0.13277 0.14525 Alpha virt. eigenvalues -- 0.15800 0.17167 0.17814 0.18427 0.19750 Alpha virt. eigenvalues -- 0.19787 0.20314 0.20424 0.20867 0.21372 Alpha virt. eigenvalues -- 0.21484 0.21489 0.22131 0.29504 0.30027 Alpha virt. eigenvalues -- 0.30615 0.31078 0.34373 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17750 -1.10837 -1.09406 -1.03202 -0.99946 1 1 C 1S 0.05801 0.41203 -0.05938 -0.25207 0.30359 2 1PX 0.02432 -0.02765 0.00024 -0.18366 0.00343 3 1PY 0.00901 0.05606 -0.00531 -0.02464 -0.20480 4 1PZ 0.00315 0.03202 0.00526 0.06975 0.01431 5 2 C 1S 0.05751 0.41189 -0.05980 -0.25153 -0.30454 6 1PX 0.02402 -0.02732 0.00010 -0.18366 -0.00228 7 1PY -0.00923 -0.05691 0.00494 0.02239 -0.20453 8 1PZ 0.00289 0.03085 0.00526 0.07016 -0.01786 9 3 C 1S 0.01717 0.32763 -0.04487 0.17580 -0.37803 10 1PX 0.00908 0.01669 -0.00117 -0.15160 -0.03804 11 1PY -0.00664 -0.11515 0.01489 -0.06573 0.00286 12 1PZ -0.00277 -0.00870 0.00234 0.07206 0.01843 13 4 C 1S 0.00814 0.29769 -0.04199 0.38853 -0.17040 14 1PX 0.00540 0.09833 -0.01283 0.03826 -0.07464 15 1PY -0.00147 -0.04294 0.00600 -0.06290 -0.11885 16 1PZ -0.00227 -0.04993 0.00704 -0.02131 0.03666 17 5 C 1S 0.00816 0.29771 -0.04189 0.38834 0.17125 18 1PX 0.00542 0.09800 -0.01272 0.03766 0.07552 19 1PY 0.00153 0.04456 -0.00629 0.06370 -0.11743 20 1PZ -0.00225 -0.04919 0.00692 -0.02015 -0.03880 21 6 C 1S 0.01737 0.32774 -0.04454 0.17526 0.37820 22 1PX 0.00917 0.01586 -0.00093 -0.15219 0.03756 23 1PY 0.00675 0.11544 -0.01493 0.06327 0.00360 24 1PZ -0.00268 -0.00669 0.00205 0.07329 -0.01823 25 7 C 1S 0.06323 0.20309 -0.05321 -0.31706 0.30675 26 1PX 0.00716 -0.08858 -0.00003 0.05491 -0.10115 27 1PY 0.02502 0.06562 -0.01451 -0.08010 -0.00012 28 1PZ 0.01737 0.03285 0.00486 -0.01270 0.03789 29 8 C 1S 0.06195 0.20296 -0.05343 -0.31613 -0.30753 30 1PX 0.00692 -0.08804 0.00020 0.05412 0.10151 31 1PY -0.02512 -0.06690 0.01443 0.08074 0.00158 32 1PZ 0.01633 0.03158 0.00483 -0.01113 -0.03796 33 9 H 1S 0.00581 0.10056 -0.01432 0.04586 -0.17291 34 10 H 1S 0.00145 0.08465 -0.01231 0.14457 -0.06831 35 11 H 1S 0.00146 0.08466 -0.01227 0.14449 0.06866 36 12 H 1S 0.00591 0.10059 -0.01417 0.04561 0.17290 37 13 S 1S 0.63501 -0.02742 -0.00748 -0.01808 0.00012 38 1PX 0.15156 -0.11521 -0.30387 0.09283 -0.00045 39 1PY -0.00254 -0.00043 -0.00568 -0.00026 -0.04460 40 1PZ 0.14216 0.00224 0.37043 0.06550 -0.00131 41 1D 0 0.04321 0.00514 0.07429 0.00268 -0.00004 42 1D+1 -0.07744 0.01482 0.00955 -0.01523 0.00017 43 1D-1 -0.00194 0.00008 -0.00134 -0.00026 0.00331 44 1D+2 0.05254 -0.01185 -0.04227 0.00716 0.00001 45 1D-2 0.00125 -0.00018 -0.00018 0.00015 0.00386 46 14 O 1S 0.44710 0.02209 0.58709 0.05330 -0.00099 47 1PX 0.10023 -0.01796 0.03189 0.02431 -0.00022 48 1PY 0.00366 0.00005 0.00276 0.00022 -0.01061 49 1PZ -0.24321 -0.00873 -0.17947 -0.00345 -0.00003 50 15 O 1S 0.42977 -0.15130 -0.57058 0.08879 -0.00028 51 1PX -0.22387 0.04494 0.17654 -0.00900 -0.00002 52 1PY -0.00213 0.00044 0.00082 -0.00030 -0.01085 53 1PZ 0.12793 -0.03177 -0.04771 0.03007 -0.00031 54 16 H 1S 0.03736 0.07079 -0.03783 -0.14262 -0.09327 55 17 H 1S 0.02067 0.06609 -0.01795 -0.10578 -0.14156 56 18 H 1S 0.03780 0.07082 -0.03791 -0.14289 0.09308 57 19 H 1S 0.02128 0.06615 -0.01783 -0.10620 0.14131 6 7 8 9 10 O O O O O Eigenvalues -- -0.91238 -0.85675 -0.78148 -0.73602 -0.73041 1 1 C 1S 0.13217 -0.19500 0.20971 0.20937 -0.02442 2 1PX 0.15810 0.21480 0.03656 -0.13488 -0.03141 3 1PY -0.08586 -0.06723 0.31114 -0.12486 0.03835 4 1PZ -0.06347 -0.08864 -0.02792 0.06307 0.05975 5 2 C 1S -0.13329 -0.19398 0.20951 -0.20781 -0.03560 6 1PX -0.15723 0.21470 0.03877 0.13795 -0.02296 7 1PY -0.08811 0.07106 -0.31044 -0.11983 -0.04604 8 1PZ 0.06169 -0.08740 -0.03368 -0.06856 0.05446 9 3 C 1S 0.28636 -0.19242 -0.28631 -0.13019 0.03579 10 1PX -0.16718 -0.14800 0.02116 -0.25754 -0.01829 11 1PY -0.01505 0.01431 -0.19948 -0.01484 -0.00879 12 1PZ 0.08058 0.08151 -0.01604 0.13353 0.01963 13 4 C 1S 0.28462 0.29315 0.09974 0.24320 -0.02493 14 1PX 0.06386 -0.15479 -0.10412 -0.07062 0.05119 15 1PY 0.18785 -0.11924 -0.20316 0.14686 0.03669 16 1PZ -0.03189 0.07934 0.04933 0.03745 -0.02080 17 5 C 1S -0.28364 0.29414 0.09952 -0.24118 -0.03861 18 1PX -0.06556 -0.15560 -0.10564 0.06624 0.05562 19 1PY 0.18700 0.11598 0.20158 0.14977 -0.02753 20 1PZ 0.03537 0.08140 0.05293 -0.03350 -0.02351 21 6 C 1S -0.28669 -0.19200 -0.28631 0.12789 0.04357 22 1PX 0.16665 -0.14871 0.01986 0.25806 -0.00382 23 1PY -0.01237 -0.01689 0.19987 -0.01119 0.00769 24 1PZ -0.08057 0.08171 -0.01257 -0.13468 0.01238 25 7 C 1S 0.35421 0.27938 -0.17107 -0.24397 -0.08709 26 1PX -0.03164 0.10709 -0.06145 -0.20284 0.06054 27 1PY 0.00012 -0.00873 0.17664 0.06530 0.04960 28 1PZ 0.00480 -0.05100 0.01642 0.09004 0.04391 29 8 C 1S -0.35402 0.28033 -0.17099 0.24932 -0.07159 30 1PX 0.03209 0.10666 -0.05995 0.19904 0.07120 31 1PY 0.00061 0.01047 -0.17729 0.07113 -0.04525 32 1PZ -0.00499 -0.05067 0.01291 -0.09086 0.03641 33 9 H 1S 0.11826 -0.07664 -0.24890 -0.06904 0.00979 34 10 H 1S 0.13924 0.18919 0.05130 0.19405 -0.03157 35 11 H 1S -0.13872 0.18974 0.05114 -0.19172 -0.04268 36 12 H 1S -0.11839 -0.07646 -0.24887 0.06848 0.01389 37 13 S 1S 0.00065 0.08365 -0.00030 -0.01478 0.50732 38 1PX -0.00081 -0.07296 -0.00654 0.00226 -0.06508 39 1PY -0.06165 0.00015 0.00077 0.08246 0.00309 40 1PZ -0.00166 -0.06517 0.00159 0.00335 -0.05537 41 1D 0 0.00005 0.00227 -0.00243 0.00005 -0.00681 42 1D+1 0.00022 0.01107 -0.00022 -0.00040 0.01019 43 1D-1 0.00513 0.00017 -0.00005 -0.00609 0.00016 44 1D+2 -0.00002 -0.00990 0.00577 0.00031 -0.00922 45 1D-2 0.00446 -0.00013 -0.00001 -0.00078 -0.00017 46 14 O 1S -0.00097 -0.05151 -0.01089 0.01439 -0.50123 47 1PX -0.00023 -0.01547 -0.00469 -0.00162 0.06270 48 1PY -0.01613 0.00006 0.00040 0.03168 0.00522 49 1PZ -0.00035 -0.02110 -0.00444 0.00834 -0.28166 50 15 O 1S -0.00094 -0.11224 0.02184 0.01478 -0.50116 51 1PX -0.00012 -0.02693 0.00382 0.00765 -0.26785 52 1PY -0.01862 0.00008 0.00029 0.04211 -0.00042 53 1PZ -0.00051 -0.02589 0.00361 -0.00190 0.09959 54 16 H 1S -0.14350 0.19452 -0.08287 0.20982 -0.00467 55 17 H 1S -0.15992 0.13464 -0.18389 0.16226 -0.05158 56 18 H 1S 0.14383 0.19408 -0.08303 -0.20846 -0.01767 57 19 H 1S 0.16008 0.13418 -0.18396 -0.15861 -0.06164 11 12 13 14 15 O O O O O Eigenvalues -- -0.64138 -0.62084 -0.60309 -0.55254 -0.55131 1 1 C 1S -0.09233 -0.03192 -0.20537 -0.02665 0.06295 2 1PX -0.15017 0.12478 -0.15196 -0.00777 -0.21882 3 1PY 0.09550 0.24314 0.07769 -0.00006 0.08574 4 1PZ 0.04907 -0.09161 0.06417 -0.07977 -0.18123 5 2 C 1S -0.09237 -0.03255 0.20531 0.03884 0.05433 6 1PX -0.14934 0.12586 0.15199 -0.03710 -0.21274 7 1PY -0.09744 -0.24077 0.07897 -0.01563 -0.08218 8 1PZ 0.04733 -0.09571 -0.06311 0.03206 -0.19467 9 3 C 1S -0.01155 0.08015 -0.18104 0.02123 0.00701 10 1PX -0.05358 -0.24161 -0.02976 0.01065 0.02049 11 1PY -0.28102 0.11132 -0.21211 -0.10427 0.05781 12 1PZ 0.01462 0.11238 0.01424 -0.00859 -0.17219 13 4 C 1S -0.03494 -0.02945 0.19100 0.00344 -0.01892 14 1PX 0.29952 0.08396 -0.13280 0.04483 -0.18376 15 1PY -0.13254 0.29584 0.08567 -0.00432 0.03227 16 1PZ -0.15813 -0.04550 0.06779 -0.03101 -0.03067 17 5 C 1S -0.03492 -0.02862 -0.19110 -0.00662 -0.01747 18 1PX 0.29844 0.08568 0.13258 -0.07936 -0.16719 19 1PY 0.13760 -0.29474 0.08658 -0.01045 -0.03110 20 1PZ -0.15579 -0.05041 -0.06660 0.01976 -0.03845 21 6 C 1S -0.01159 0.07939 0.18129 -0.01936 0.01224 22 1PX -0.05576 -0.24098 0.03022 -0.00877 0.02254 23 1PY 0.28037 -0.11451 -0.21191 -0.11199 -0.02564 24 1PZ 0.01959 0.11072 -0.01745 -0.03149 -0.17110 25 7 C 1S 0.07968 -0.04742 0.01742 0.03994 -0.00208 26 1PX 0.24493 0.12405 0.26682 -0.05757 0.06446 27 1PY -0.08482 0.29016 -0.22396 -0.11589 -0.02396 28 1PZ -0.12674 -0.12780 -0.08568 -0.08938 -0.25152 29 8 C 1S 0.07992 -0.04741 -0.01771 -0.03741 0.00610 30 1PX 0.24462 0.12760 -0.26490 0.06507 0.04996 31 1PY 0.08911 -0.28578 -0.22872 -0.10843 0.05529 32 1PZ -0.12456 -0.13299 0.08061 0.02710 -0.25916 33 9 H 1S -0.18535 0.10379 -0.24035 -0.06540 0.04559 34 10 H 1S -0.25397 0.01675 0.21333 -0.03335 0.09726 35 11 H 1S -0.25396 0.01766 -0.21331 0.05002 0.08619 36 12 H 1S -0.18541 0.10296 0.24060 0.07223 0.02710 37 13 S 1S -0.02328 -0.01874 -0.00018 -0.00745 -0.06435 38 1PX -0.01623 -0.08776 0.00022 0.04001 0.34645 39 1PY -0.00003 0.00270 -0.06584 0.57743 -0.06441 40 1PZ -0.05474 -0.11308 -0.00142 0.01930 0.06460 41 1D 0 0.00641 0.00664 0.00002 -0.00099 -0.01792 42 1D+1 -0.00229 -0.00433 -0.00009 0.00531 0.03980 43 1D-1 -0.00001 -0.00005 0.00033 0.02976 -0.00298 44 1D+2 -0.00686 -0.00207 -0.00011 0.00170 0.01153 45 1D-2 -0.00002 0.00009 -0.00644 0.03517 -0.00471 46 14 O 1S 0.07573 0.10805 0.00062 0.00733 0.08596 47 1PX -0.03040 -0.09445 -0.00005 0.03407 0.27986 48 1PY -0.00126 -0.00031 -0.04316 0.51602 -0.06083 49 1PZ 0.05307 0.06786 0.00003 0.03389 0.25394 50 15 O 1S 0.00261 0.04837 -0.00028 -0.02710 -0.24408 51 1PX -0.01135 -0.00105 -0.00028 -0.02151 -0.20869 52 1PY 0.00018 0.00240 -0.05734 0.52033 -0.06269 53 1PZ -0.05451 -0.11768 -0.00112 0.04412 0.30077 54 16 H 1S 0.19107 0.15842 -0.11422 0.03009 0.13366 55 17 H 1S 0.09233 -0.20804 -0.17156 -0.08570 0.01403 56 18 H 1S 0.19086 0.15783 0.11458 0.00046 0.14039 57 19 H 1S 0.09202 -0.20884 0.17053 0.08617 -0.00625 16 17 18 19 20 O O O O O Eigenvalues -- -0.54200 -0.53792 -0.53213 -0.51993 -0.50972 1 1 C 1S -0.01533 0.04513 -0.03401 0.01930 -0.05453 2 1PX 0.16512 -0.17917 0.18750 0.08533 -0.04826 3 1PY -0.05634 0.00868 -0.16646 0.03189 -0.24885 4 1PZ -0.20044 0.06566 -0.01677 -0.10779 -0.16687 5 2 C 1S -0.01663 -0.04605 -0.03442 -0.02027 -0.05421 6 1PX 0.16687 0.18105 0.18484 -0.08634 -0.04887 7 1PY 0.06129 0.01378 0.16794 0.03353 0.25111 8 1PZ -0.20045 -0.06255 -0.01272 0.10628 -0.16476 9 3 C 1S -0.02332 -0.05329 -0.00676 -0.06713 0.05008 10 1PX -0.21641 0.02033 -0.05547 0.08549 0.07349 11 1PY -0.05418 0.45238 -0.02648 -0.08076 0.10109 12 1PZ 0.04609 0.01046 0.07692 -0.01083 -0.19553 13 4 C 1S 0.02831 -0.03556 0.03095 0.05537 0.02282 14 1PX 0.17430 -0.24303 0.15702 -0.10120 -0.03295 15 1PY 0.04147 0.02016 -0.08675 0.01279 -0.33338 16 1PZ -0.13708 0.12997 -0.03838 0.06469 -0.13481 17 5 C 1S 0.02890 0.03581 0.03067 -0.05501 0.02356 18 1PX 0.17767 0.24421 0.15493 0.10088 -0.03792 19 1PY -0.03739 0.02648 0.08849 0.01939 0.33515 20 1PZ -0.13941 -0.12881 -0.03621 -0.06594 -0.12733 21 6 C 1S -0.02261 0.05340 -0.00685 0.06774 0.04898 22 1PX -0.21683 -0.02248 -0.05550 -0.08356 0.07611 23 1PY 0.05798 0.45243 0.02192 -0.08251 -0.09671 24 1PZ 0.04706 -0.00114 0.07717 0.00701 -0.19742 25 7 C 1S 0.05467 0.02405 0.00241 0.04317 -0.03022 26 1PX -0.20984 0.12040 -0.17489 0.08026 -0.05829 27 1PY 0.03058 -0.06508 0.09584 0.42989 0.23464 28 1PZ -0.03118 -0.08804 0.12014 -0.25051 -0.17087 29 8 C 1S 0.05498 -0.02445 0.00243 -0.04361 -0.02887 30 1PX -0.21110 -0.12060 -0.17401 -0.08542 -0.05547 31 1PY -0.03069 -0.06882 -0.09587 0.42172 -0.23773 32 1PZ -0.03129 0.08926 0.11846 0.25515 -0.18020 33 9 H 1S -0.05474 0.29799 -0.02549 -0.08547 0.09923 34 10 H 1S -0.11396 0.16474 -0.11658 0.11522 -0.12390 35 11 H 1S -0.11595 -0.16591 -0.11569 -0.11699 -0.12150 36 12 H 1S -0.05892 -0.29799 -0.02359 0.08647 0.09852 37 13 S 1S -0.07687 0.00091 0.00749 0.00061 0.03164 38 1PX 0.16344 -0.00242 0.16964 -0.00255 -0.11535 39 1PY -0.01056 0.12036 0.00288 0.06768 -0.00196 40 1PZ 0.32807 -0.00088 -0.22846 0.00107 -0.02420 41 1D 0 0.00744 0.00031 -0.05563 0.00112 0.03469 42 1D+1 0.06905 -0.00064 -0.00919 -0.00037 -0.03314 43 1D-1 -0.00044 0.01036 0.00089 0.01613 -0.00109 44 1D+2 -0.00777 0.00017 0.03342 0.00009 -0.00909 45 1D-2 -0.00147 0.00612 0.00020 0.00492 0.00022 46 14 O 1S -0.19963 0.00118 0.25997 -0.00128 -0.04145 47 1PX 0.34689 -0.00370 -0.07141 -0.00139 -0.08925 48 1PY -0.00274 0.12330 -0.00758 0.09383 -0.00053 49 1PZ -0.16371 0.00212 0.44288 -0.00214 -0.15414 50 15 O 1S 0.05061 0.00033 -0.24839 0.00176 0.06419 51 1PX 0.27957 -0.00164 -0.43378 0.00183 0.04019 52 1PY -0.00985 0.10864 -0.00208 0.05670 0.00009 53 1PZ 0.30136 -0.00172 0.09658 -0.00218 -0.18080 54 16 H 1S -0.07526 -0.09322 -0.11366 -0.25961 0.11181 55 17 H 1S -0.01295 -0.04824 -0.06578 0.30251 -0.21502 56 18 H 1S -0.07338 0.09210 -0.11297 0.26103 0.10767 57 19 H 1S -0.01370 0.04739 -0.06820 -0.30535 -0.21086 21 22 23 24 25 O O O O O Eigenvalues -- -0.48289 -0.46604 -0.44215 -0.43297 -0.43002 1 1 C 1S -0.02696 0.06485 0.00703 0.00101 0.00971 2 1PX 0.06881 -0.28861 0.08768 -0.01939 0.02764 3 1PY -0.00433 -0.03537 0.34447 0.00112 0.06136 4 1PZ 0.22150 0.05039 -0.04088 0.00051 -0.01084 5 2 C 1S -0.02710 -0.06467 0.00674 -0.00096 0.00963 6 1PX 0.06984 0.28881 0.09148 0.01942 0.02767 7 1PY 0.00049 -0.03117 -0.34303 0.00009 -0.06107 8 1PZ 0.22289 -0.05048 -0.04810 -0.00085 -0.01142 9 3 C 1S 0.03840 0.00036 -0.01602 -0.00311 -0.00869 10 1PX 0.22197 -0.27425 -0.10979 -0.01496 -0.02428 11 1PY 0.09597 0.03105 0.29712 0.00364 0.04628 12 1PZ 0.22003 0.20858 -0.02418 0.01181 0.01445 13 4 C 1S -0.00097 -0.03444 0.01713 -0.00053 0.00443 14 1PX 0.11919 0.29979 0.00306 0.01271 0.01277 15 1PY -0.18133 0.00468 -0.30223 0.00068 -0.04052 16 1PZ 0.29396 -0.11660 -0.12142 -0.00496 -0.00686 17 5 C 1S -0.00083 0.03435 0.01720 0.00056 0.00443 18 1PX 0.11735 -0.29959 -0.00046 -0.01244 0.01272 19 1PY 0.17701 -0.00206 0.30438 0.00125 0.04071 20 1PZ 0.29679 0.11745 -0.11515 0.00526 -0.00655 21 6 C 1S 0.03840 -0.00058 -0.01578 0.00303 -0.00878 22 1PX 0.22283 0.27390 -0.10566 0.01476 -0.02459 23 1PY -0.09772 0.03857 -0.29729 0.00314 -0.04681 24 1PZ 0.21712 -0.20748 -0.02974 -0.01145 0.01353 25 7 C 1S 0.00532 -0.04881 -0.02277 0.00202 -0.01104 26 1PX 0.14813 0.18781 0.05725 0.01928 -0.01541 27 1PY 0.16433 0.00703 -0.15505 0.00855 -0.04521 28 1PZ -0.01825 -0.21460 0.08978 -0.02625 0.04518 29 8 C 1S 0.00490 0.04871 -0.02273 -0.00215 -0.01103 30 1PX 0.14994 -0.18902 0.05395 -0.01932 -0.01502 31 1PY -0.16326 0.00195 0.15472 0.00852 0.04396 32 1PZ -0.01782 0.21404 0.09328 0.02633 0.04543 33 9 H 1S 0.09794 0.02438 0.24864 0.00123 0.03609 34 10 H 1S -0.04570 -0.25366 -0.15295 -0.01068 -0.02511 35 11 H 1S -0.04536 0.25463 -0.15184 0.01030 -0.02543 36 12 H 1S 0.09764 -0.02595 0.24859 -0.00055 0.03610 37 13 S 1S -0.04725 0.00000 0.00642 -0.00005 -0.00130 38 1PX 0.11895 -0.00037 -0.00989 0.00024 0.05585 39 1PY -0.00161 -0.00121 0.00025 -0.00322 0.00092 40 1PZ 0.11276 -0.00019 0.00263 -0.00027 -0.05857 41 1D 0 -0.01285 0.00070 -0.03908 -0.00340 0.16691 42 1D+1 0.09916 -0.00077 0.00231 0.00213 0.02220 43 1D-1 0.00075 0.00915 0.00101 -0.15357 -0.00241 44 1D+2 -0.01654 0.00010 0.01670 -0.00279 -0.09562 45 1D-2 -0.00152 -0.01440 -0.00004 0.13470 -0.00089 46 14 O 1S -0.01757 -0.00020 0.00760 -0.00004 -0.00229 47 1PX 0.29125 -0.00052 -0.11409 0.00263 0.66943 48 1PY -0.00121 0.02851 0.00085 -0.68950 0.00213 49 1PZ 0.10939 -0.00088 0.02620 -0.01058 0.04593 50 15 O 1S -0.00421 0.00011 -0.00247 0.00001 -0.00052 51 1PX 0.17994 -0.00064 0.01884 -0.00079 -0.14362 52 1PY -0.00370 -0.06110 -0.00177 0.69083 0.00758 53 1PZ 0.24049 -0.00278 0.12636 0.00799 -0.66856 54 16 H 1S 0.13177 -0.17530 -0.08834 -0.02100 -0.04065 55 17 H 1S -0.10846 0.04786 0.14114 0.00813 0.03675 56 18 H 1S 0.13273 0.17509 -0.08701 0.02088 -0.04143 57 19 H 1S -0.10848 -0.04792 0.14039 -0.00767 0.03699 26 27 28 29 30 O O O O V Eigenvalues -- -0.41456 -0.40282 -0.33090 -0.32994 -0.05136 1 1 C 1S 0.03098 0.00272 -0.00030 -0.00308 -0.00814 2 1PX -0.07719 0.08791 -0.05188 -0.13324 -0.10821 3 1PY 0.05996 0.02434 0.01575 -0.02724 -0.03615 4 1PZ -0.26700 0.31176 -0.05963 -0.29618 -0.23104 5 2 C 1S 0.03089 -0.00274 -0.00314 -0.00035 -0.00835 6 1PX -0.07707 -0.08999 -0.13096 -0.05307 -0.10562 7 1PY -0.05583 0.02979 0.03190 -0.01431 0.03958 8 1PZ -0.26658 -0.31509 -0.29226 -0.06397 -0.22525 9 3 C 1S -0.01722 -0.02075 -0.01114 0.00527 0.01290 10 1PX 0.05594 -0.25020 0.10710 -0.10231 -0.11648 11 1PY 0.03808 0.01459 -0.00465 -0.00061 -0.00694 12 1PZ 0.20987 -0.34733 0.25362 -0.23299 -0.27137 13 4 C 1S 0.00723 0.00224 0.00315 -0.00159 -0.00029 14 1PX 0.19854 -0.07507 0.16216 -0.04763 0.12649 15 1PY -0.02992 0.00718 0.00226 0.00047 -0.00136 16 1PZ 0.34527 -0.24222 0.29673 -0.07795 0.25143 17 5 C 1S 0.00723 -0.00223 -0.00171 0.00312 -0.00034 18 1PX 0.19871 0.07736 -0.05208 0.15991 0.12806 19 1PY 0.02529 0.00312 0.00069 -0.00620 -0.00211 20 1PZ 0.34441 0.24682 -0.08592 0.29239 0.25441 21 6 C 1S -0.01748 0.02075 0.00560 -0.01114 0.01295 22 1PX 0.05453 0.25149 -0.10610 0.10276 -0.11643 23 1PY -0.04151 0.01079 0.00393 0.00098 0.01081 24 1PZ 0.20823 0.34963 -0.24147 0.24439 -0.27076 25 7 C 1S -0.01927 0.02269 0.00370 -0.05068 0.04477 26 1PX -0.16069 0.21875 0.13352 -0.20487 0.23837 27 1PY -0.12559 0.13171 0.05676 -0.13372 0.12492 28 1PZ -0.22584 0.23031 0.25398 -0.26698 0.38175 29 8 C 1S -0.01850 -0.02231 -0.04952 0.00243 0.04425 30 1PX -0.15857 -0.22077 -0.20788 0.12892 0.23848 31 1PY 0.12668 0.13513 0.13775 -0.05732 -0.12997 32 1PZ -0.22282 -0.23134 -0.27143 0.24805 0.38088 33 9 H 1S 0.02831 -0.00252 -0.00708 0.00083 -0.00725 34 10 H 1S -0.02351 -0.03209 -0.00559 0.00575 0.00379 35 11 H 1S -0.02416 0.03229 0.00591 -0.00544 0.00379 36 12 H 1S 0.02833 0.00221 0.00098 -0.00698 -0.00723 37 13 S 1S -0.11501 0.00083 0.33117 0.34191 -0.18310 38 1PX 0.04433 -0.00040 -0.15311 -0.15735 -0.03666 39 1PY -0.00095 0.00122 -0.04811 0.05237 -0.00700 40 1PZ 0.04810 -0.00043 -0.13903 -0.14137 -0.04780 41 1D 0 0.04508 0.00043 -0.07310 -0.07636 0.04713 42 1D+1 -0.15228 0.00146 0.17052 0.17413 -0.05009 43 1D-1 -0.00233 0.02616 0.02686 -0.01978 -0.00099 44 1D+2 0.05020 -0.00008 -0.08944 -0.09276 0.04982 45 1D-2 0.00185 0.02849 0.02424 -0.02940 0.00189 46 14 O 1S -0.02313 0.00016 0.00653 0.00634 0.03384 47 1PX -0.20105 0.00141 0.01631 0.01535 0.08976 48 1PY 0.00219 0.12708 0.09096 -0.09874 0.00681 49 1PZ -0.24844 0.00373 0.29225 0.29701 -0.13143 50 15 O 1S -0.01852 0.00015 0.00531 0.00505 0.02729 51 1PX -0.25265 0.00157 0.29642 0.30427 -0.08762 52 1PY -0.00030 0.12809 0.10006 -0.09802 0.00292 53 1PZ -0.12929 0.00215 -0.01670 -0.02160 0.11497 54 16 H 1S -0.02060 -0.04954 -0.04140 -0.04885 -0.02541 55 17 H 1S 0.04892 0.04591 0.03346 0.00679 -0.00426 56 18 H 1S -0.02119 0.04913 -0.04875 -0.04318 -0.02687 57 19 H 1S 0.04976 -0.04574 0.00578 0.03379 -0.00444 31 32 33 34 35 V V V V V Eigenvalues -- -0.01459 0.01844 0.02732 0.04117 0.08157 1 1 C 1S -0.00980 -0.00222 0.03468 0.02100 0.04443 2 1PX 0.12376 -0.12388 -0.13476 -0.02456 -0.15767 3 1PY 0.00235 -0.02168 0.01213 -0.01489 0.01343 4 1PZ 0.24570 -0.27983 -0.30455 -0.11145 -0.36877 5 2 C 1S 0.00936 -0.00241 -0.03506 0.01983 -0.04418 6 1PX -0.12381 -0.12427 0.13572 -0.02338 0.15754 7 1PY 0.00639 0.02634 0.00703 0.01700 0.00787 8 1PZ -0.24633 -0.28028 0.30860 -0.10681 0.36933 9 3 C 1S -0.00423 0.01019 -0.00001 0.00434 0.00330 10 1PX -0.01987 0.22792 0.08608 0.05084 -0.16894 11 1PY 0.00318 -0.01296 -0.00268 -0.00266 0.00323 12 1PZ -0.02526 0.41063 0.16702 0.08220 -0.33108 13 4 C 1S -0.00059 0.00134 0.00212 0.00255 -0.00426 14 1PX 0.08171 -0.12953 -0.18357 -0.02136 0.16895 15 1PY 0.00048 0.00518 0.00088 0.00231 -0.00221 16 1PZ 0.15993 -0.26235 -0.36340 -0.04980 0.34051 17 5 C 1S 0.00058 0.00134 -0.00222 0.00251 0.00423 18 1PX -0.07777 -0.12991 0.18466 -0.01681 -0.16909 19 1PY 0.00261 -0.00148 -0.00405 -0.00169 0.00251 20 1PZ -0.15197 -0.26294 0.36551 -0.04088 -0.34045 21 6 C 1S 0.00453 0.01029 -0.00005 0.00441 -0.00332 22 1PX 0.01492 0.22831 -0.08805 0.04833 0.16900 23 1PY 0.00317 0.00759 -0.00042 0.00166 -0.00126 24 1PZ 0.01461 0.41090 -0.17057 0.07700 0.33108 25 7 C 1S 0.01935 0.00987 0.03308 0.03642 0.01047 26 1PX -0.00821 0.11563 0.17204 0.12816 0.13211 27 1PY 0.00109 0.05213 0.08065 0.06676 0.05586 28 1PZ -0.02839 0.17515 0.24714 0.17235 0.16399 29 8 C 1S -0.01846 0.00917 -0.03300 0.03495 -0.00973 30 1PX 0.01218 0.11536 -0.17465 0.12367 -0.13181 31 1PY -0.00121 -0.05426 0.08517 -0.06645 0.05754 32 1PZ 0.03519 0.17498 -0.25028 0.16524 -0.16354 33 9 H 1S 0.00024 -0.00473 -0.00293 -0.00228 -0.00610 34 10 H 1S -0.00082 0.00352 -0.00097 0.00123 0.00162 35 11 H 1S 0.00089 0.00360 0.00101 0.00128 -0.00165 36 12 H 1S -0.00041 -0.00459 0.00306 -0.00217 0.00623 37 13 S 1S -0.00196 -0.09779 -0.00256 0.11618 -0.00033 38 1PX -0.00196 -0.13336 -0.00632 0.54689 0.00152 39 1PY 0.70420 0.00641 0.34049 -0.00004 0.08622 40 1PZ 0.00920 -0.15493 -0.00008 0.45731 0.00190 41 1D 0 -0.00099 0.04825 0.00091 -0.08338 0.00027 42 1D+1 -0.00137 -0.02959 -0.00108 0.06250 0.00015 43 1D-1 -0.05792 -0.00209 -0.00814 0.00446 0.00696 44 1D+2 -0.00006 0.04341 0.00165 -0.14448 -0.00034 45 1D-2 -0.05957 0.00033 -0.01275 -0.00106 0.00230 46 14 O 1S 0.00056 0.04493 0.00129 -0.09519 0.00002 47 1PX 0.00210 0.11573 0.00452 -0.35089 -0.00063 48 1PY -0.37286 -0.00039 -0.15912 -0.00498 -0.03467 49 1PZ -0.00709 -0.09589 -0.00465 0.12569 -0.00087 50 15 O 1S 0.00055 0.03018 0.00136 -0.10559 -0.00028 51 1PX -0.00098 -0.04208 -0.00168 0.10461 0.00023 52 1PY -0.36914 -0.00395 -0.15564 0.00261 -0.03228 53 1PZ -0.00355 0.13381 0.00229 -0.35561 -0.00099 54 16 H 1S -0.04409 -0.03036 0.02223 0.01729 0.03509 55 17 H 1S 0.00108 0.00742 -0.01660 -0.01238 -0.02171 56 18 H 1S 0.04450 -0.03068 -0.02278 0.01752 -0.03549 57 19 H 1S -0.00026 0.00744 0.01705 -0.01198 0.02158 36 37 38 39 40 V V V V V Eigenvalues -- 0.10475 0.12852 0.13277 0.14525 0.15800 1 1 C 1S -0.01793 0.11260 -0.13175 0.39179 0.18831 2 1PX 0.00096 0.07352 0.37742 -0.15653 -0.19447 3 1PY 0.00422 0.53379 0.11104 0.22636 -0.13438 4 1PZ -0.03403 -0.02534 -0.16098 0.10928 0.10254 5 2 C 1S -0.01789 -0.11100 -0.13445 -0.39136 -0.18795 6 1PX 0.00173 -0.08280 0.37730 0.15465 0.19522 7 1PY -0.00303 0.53387 -0.09775 0.22978 -0.13080 8 1PZ -0.03335 0.03773 -0.16236 -0.10463 -0.10474 9 3 C 1S 0.01369 -0.07553 0.16341 0.13259 0.14098 10 1PX 0.02661 -0.07863 0.34219 0.17435 0.30728 11 1PY -0.01095 0.17413 -0.13779 -0.13789 -0.00459 12 1PZ 0.00031 0.05079 -0.19023 -0.08632 -0.15769 13 4 C 1S -0.00153 -0.05429 0.00235 0.17782 -0.16428 14 1PX 0.00017 0.01724 0.11901 0.03545 0.10264 15 1PY 0.00072 0.24101 0.02662 -0.35462 0.41826 16 1PZ -0.00714 -0.01441 -0.05387 -0.02192 -0.04857 17 5 C 1S -0.00154 0.05422 0.00323 -0.17787 0.16431 18 1PX -0.00007 -0.02064 0.11890 -0.03296 -0.10622 19 1PY -0.00048 0.24094 -0.02132 -0.35516 0.41657 20 1PZ -0.00753 0.01947 -0.05408 0.01581 0.05612 21 6 C 1S 0.01369 0.07318 0.16392 -0.13284 -0.14103 22 1PX 0.02672 0.07240 0.34144 -0.17393 -0.30765 23 1PY 0.01122 0.17355 0.14597 -0.14093 -0.00997 24 1PZ 0.00095 -0.04534 -0.18824 0.08421 0.15798 25 7 C 1S 0.01694 0.02608 -0.07522 -0.07647 -0.04196 26 1PX 0.03828 -0.07246 0.14171 0.02239 0.00174 27 1PY 0.01423 0.10325 -0.03705 -0.00356 -0.05319 28 1PZ -0.00558 -0.04916 -0.10594 -0.02897 0.03678 29 8 C 1S 0.01695 -0.02514 -0.07514 0.07631 0.04197 30 1PX 0.03846 0.06897 0.14230 -0.02238 -0.00110 31 1PY -0.01376 0.10224 0.04122 -0.00418 -0.05242 32 1PZ -0.00595 0.05245 -0.10376 0.02925 -0.03725 33 9 H 1S -0.00031 -0.18208 -0.00074 0.04052 -0.14789 34 10 H 1S 0.00765 -0.07359 0.15587 0.08226 0.05933 35 11 H 1S 0.00768 0.07151 0.15668 -0.08253 -0.05975 36 12 H 1S -0.00018 0.18217 0.00208 -0.04051 0.14771 37 13 S 1S -0.00205 0.00007 0.00114 0.00008 0.00002 38 1PX -0.49432 -0.00006 0.02923 -0.00006 0.00000 39 1PY -0.00867 -0.00635 0.00025 -0.00410 0.00117 40 1PZ 0.57175 0.00004 -0.03539 -0.00018 -0.00009 41 1D 0 -0.27903 -0.00009 0.01618 -0.00003 0.00001 42 1D+1 -0.03743 0.00005 0.00449 -0.00005 -0.00007 43 1D-1 0.00510 -0.00182 -0.00038 -0.00225 -0.00042 44 1D+2 0.15765 0.00005 -0.00549 -0.00002 -0.00006 45 1D-2 0.00063 0.00157 -0.00015 -0.00158 -0.00175 46 14 O 1S -0.18359 -0.00005 0.01079 0.00001 0.00002 47 1PX 0.06697 -0.00003 -0.00277 0.00003 0.00002 48 1PY -0.00542 0.00209 0.00038 0.00071 -0.00058 49 1PZ 0.34569 0.00013 -0.01825 0.00004 -0.00003 50 15 O 1S 0.18310 0.00001 -0.01025 -0.00001 -0.00002 51 1PX -0.35102 -0.00002 0.01879 0.00007 0.00005 52 1PY 0.00024 0.00008 0.00015 0.00203 0.00126 53 1PZ -0.02528 -0.00003 -0.00216 0.00006 0.00005 54 16 H 1S -0.01061 0.08605 -0.13477 -0.03661 -0.10428 55 17 H 1S -0.00367 -0.15978 0.05161 -0.09083 0.04258 56 18 H 1S -0.00990 -0.08388 -0.13606 0.03699 0.10457 57 19 H 1S -0.00366 0.15919 0.05404 0.09071 -0.04282 41 42 43 44 45 V V V V V Eigenvalues -- 0.17167 0.17814 0.18427 0.19750 0.19787 1 1 C 1S 0.30083 -0.27009 -0.12081 -0.06100 -0.09946 2 1PX 0.12546 -0.32605 -0.16733 0.10177 -0.17177 3 1PY -0.20224 0.06176 0.08982 0.06495 0.07977 4 1PZ -0.03542 0.10052 0.06045 -0.07471 0.05926 5 2 C 1S 0.29432 0.27474 -0.12488 -0.05659 0.10254 6 1PX 0.11547 0.32630 -0.17077 0.10968 0.16652 7 1PY 0.20241 0.06878 -0.09294 -0.05466 0.08488 8 1PZ -0.02890 -0.09947 0.06015 -0.07655 -0.05429 9 3 C 1S -0.18038 -0.13250 -0.26004 0.10635 0.22534 10 1PX 0.04022 0.13149 0.15473 -0.03747 -0.21612 11 1PY 0.23342 0.05216 0.09592 -0.21366 -0.13360 12 1PZ -0.02147 -0.08164 -0.07339 0.01872 0.10430 13 4 C 1S 0.16356 0.22376 0.01710 -0.13665 -0.38991 14 1PX 0.16101 0.12885 0.34013 -0.08181 -0.07414 15 1PY 0.10200 -0.00985 0.02695 -0.07993 -0.09945 16 1PZ -0.07935 -0.05627 -0.17246 0.03965 0.03491 17 5 C 1S 0.16789 -0.21915 0.02184 -0.11714 0.39851 18 1PX 0.16437 -0.11987 0.34255 -0.07630 0.07771 19 1PY -0.09869 -0.01478 -0.02141 0.07243 -0.10336 20 1PZ -0.08233 0.05159 -0.17408 0.03796 -0.03805 21 6 C 1S -0.18256 0.12498 -0.26295 0.09388 -0.22845 22 1PX 0.04480 -0.12751 0.15807 -0.02581 0.21987 23 1PY -0.23323 0.04257 -0.09483 0.20735 -0.14345 24 1PZ -0.02733 0.08042 -0.07663 0.01617 -0.10827 25 7 C 1S -0.20161 0.20318 0.05494 -0.06616 0.02360 26 1PX 0.20737 -0.30280 -0.20163 -0.16487 -0.17272 27 1PY -0.26402 0.18291 0.07478 -0.30184 0.10844 28 1PZ -0.00918 0.12034 0.10455 0.21671 0.07920 29 8 C 1S -0.19695 -0.20742 0.05839 -0.06670 -0.02193 30 1PX 0.19749 0.30264 -0.20502 -0.15536 0.18020 31 1PY 0.26091 0.19282 -0.08120 0.29408 0.09582 32 1PZ -0.00169 -0.11450 0.10354 0.21129 -0.08743 33 9 H 1S -0.09734 0.06292 0.10958 0.12253 -0.04725 34 10 H 1S -0.01653 -0.05957 0.31597 0.05919 0.27750 35 11 H 1S -0.01738 0.06356 0.31415 0.04696 -0.28338 36 12 H 1S -0.09596 -0.06425 0.11061 0.12673 0.03685 37 13 S 1S 0.00652 -0.00002 -0.00422 0.00131 -0.00005 38 1PX -0.03190 0.00006 0.00205 -0.01870 0.00059 39 1PY -0.00010 0.01136 -0.00027 -0.00015 0.00293 40 1PZ -0.00820 0.00017 0.01188 0.00392 -0.00015 41 1D 0 -0.00490 0.00011 -0.00170 -0.00623 0.00028 42 1D+1 -0.01178 0.00012 0.00268 -0.00981 0.00035 43 1D-1 0.00002 0.00367 -0.00006 -0.00013 0.00183 44 1D+2 0.00086 0.00006 0.00246 0.00380 -0.00003 45 1D-2 -0.00002 0.00648 -0.00002 0.00011 0.00284 46 14 O 1S -0.00131 0.00001 -0.00227 -0.00270 0.00010 47 1PX 0.01000 -0.00001 -0.00141 0.00610 -0.00016 48 1PY -0.00006 -0.00387 0.00004 -0.00001 -0.00041 49 1PZ 0.00817 -0.00009 0.00158 0.00703 -0.00024 50 15 O 1S 0.00433 -0.00002 0.00073 0.00185 -0.00009 51 1PX 0.00061 0.00004 -0.00292 0.00229 0.00000 52 1PY -0.00005 -0.00554 0.00003 -0.00008 -0.00032 53 1PZ 0.01225 -0.00004 -0.00015 0.01018 -0.00026 54 16 H 1S 0.12613 -0.05838 0.12617 0.36051 -0.13029 55 17 H 1S -0.13653 -0.02796 0.01745 -0.26487 -0.05858 56 18 H 1S 0.12438 0.06420 0.12677 0.37607 0.11279 57 19 H 1S -0.13765 0.02485 0.01692 -0.26950 0.07365 46 47 48 49 50 V V V V V Eigenvalues -- 0.20314 0.20424 0.20867 0.21372 0.21484 1 1 C 1S -0.02278 0.13951 0.03373 0.00699 0.05971 2 1PX -0.02834 0.01432 0.06813 -0.06001 0.03398 3 1PY -0.15123 -0.13593 -0.06771 -0.09281 0.15697 4 1PZ 0.05530 0.01017 -0.03041 0.03421 -0.02623 5 2 C 1S 0.02792 0.13992 0.03340 -0.00503 -0.08586 6 1PX 0.03279 0.01428 0.06651 0.06069 -0.04450 7 1PY -0.14479 0.14385 0.06776 -0.09050 0.13393 8 1PZ -0.05923 0.01402 -0.02808 -0.03580 0.03087 9 3 C 1S -0.05863 -0.22316 -0.09286 0.15802 -0.26982 10 1PX 0.05312 -0.13298 0.01919 -0.02141 0.01931 11 1PY -0.09580 -0.28105 -0.13568 -0.09845 -0.35034 12 1PZ -0.02074 0.06265 -0.01400 0.01079 -0.01473 13 4 C 1S -0.08169 -0.12038 0.07499 0.07567 -0.05831 14 1PX 0.10155 0.03321 -0.05587 -0.35031 -0.00900 15 1PY 0.04462 -0.05829 0.06959 0.07847 0.22802 16 1PZ -0.05370 -0.01748 0.03000 0.17759 0.00619 17 5 C 1S 0.07314 -0.12049 0.07288 -0.08169 0.13163 18 1PX -0.10174 0.03712 -0.05241 0.35143 -0.01078 19 1PY 0.04733 0.05603 -0.06930 0.08914 0.16947 20 1PZ 0.05441 -0.01877 0.02728 -0.17715 0.00686 21 6 C 1S 0.05037 -0.22711 -0.09284 -0.15482 0.22883 22 1PX -0.05923 -0.13115 0.01804 0.01827 0.03231 23 1PY -0.07888 0.28158 0.13575 -0.10022 -0.32973 24 1PZ 0.02258 0.06589 -0.01149 -0.01053 -0.01591 25 7 C 1S -0.00430 0.04588 -0.37361 -0.17360 -0.03108 26 1PX 0.14994 0.18522 -0.07121 -0.05422 -0.05193 27 1PY 0.32195 -0.03448 0.17810 0.15808 -0.07564 28 1PZ -0.20929 -0.10972 0.04721 0.01727 0.05658 29 8 C 1S 0.00265 0.04359 -0.36898 0.17523 0.07165 30 1PX -0.14928 0.19422 -0.06917 0.05556 0.04205 31 1PY 0.32498 0.02427 -0.17879 0.16043 -0.06200 32 1PZ 0.21479 -0.11855 0.04119 -0.01489 -0.05272 33 9 H 1S 0.13484 0.42168 0.17179 -0.01343 0.48155 34 10 H 1S 0.13393 0.13248 -0.12894 -0.37949 -0.05971 35 11 H 1S -0.12612 0.13524 -0.12435 0.38691 -0.02697 36 12 H 1S -0.11244 0.42731 0.17135 0.00950 -0.43465 37 13 S 1S 0.00001 0.00380 -0.00624 0.00006 0.00006 38 1PX -0.00033 0.00005 -0.00846 -0.00007 0.00068 39 1PY 0.00218 0.00030 -0.00073 -0.00245 -0.00280 40 1PZ 0.00031 -0.01146 0.01921 -0.00027 -0.00073 41 1D 0 0.00010 0.00177 -0.00092 0.00013 0.00000 42 1D+1 0.00008 -0.00356 0.00655 -0.00004 -0.00015 43 1D-1 0.00672 0.00006 -0.00044 0.00233 -0.00299 44 1D+2 0.00018 -0.00670 0.01352 0.00005 -0.00051 45 1D-2 0.00574 -0.00003 -0.00034 0.00041 -0.00257 46 14 O 1S -0.00009 0.00239 -0.00503 0.00003 0.00023 47 1PX 0.00002 0.00103 0.00011 0.00005 -0.00002 48 1PY -0.00160 -0.00002 0.00007 0.00159 0.00121 49 1PZ 0.00014 -0.00287 0.00898 0.00001 -0.00050 50 15 O 1S 0.00009 -0.00036 0.00227 -0.00002 -0.00014 51 1PX -0.00012 0.00065 -0.00134 0.00006 0.00003 52 1PY -0.00404 0.00005 0.00015 0.00335 0.00238 53 1PZ -0.00001 -0.00120 0.00425 0.00008 -0.00017 54 16 H 1S 0.34887 -0.19678 0.23988 -0.12218 -0.12672 55 17 H 1S -0.33846 -0.05339 0.40584 -0.25288 -0.00431 56 18 H 1S -0.34674 -0.18132 0.24523 0.11996 0.11348 57 19 H 1S 0.33131 -0.06899 0.40892 0.25031 -0.03575 51 52 53 54 55 V V V V V Eigenvalues -- 0.21489 0.22131 0.29504 0.30027 0.30615 1 1 C 1S 0.11624 -0.03854 0.00353 0.00191 0.00106 2 1PX 0.04330 0.17487 0.00082 0.00298 -0.00451 3 1PY -0.07269 -0.08530 -0.00269 0.00023 -0.00206 4 1PZ -0.01210 -0.09237 0.00147 0.00096 -0.00353 5 2 C 1S 0.09920 0.03825 0.00345 -0.00185 0.00107 6 1PX 0.03169 -0.17508 0.00066 -0.00283 -0.00441 7 1PY 0.10988 -0.08863 0.00266 0.00026 0.00205 8 1PZ -0.00246 0.09081 0.00149 -0.00095 -0.00332 9 3 C 1S 0.13837 -0.12400 -0.00122 -0.00038 -0.00117 10 1PX -0.20275 0.02266 -0.00170 0.00031 -0.00074 11 1PY 0.04593 0.15493 0.00052 0.00002 0.00055 12 1PZ 0.10205 -0.00807 0.00114 -0.00036 0.00125 13 4 C 1S -0.31396 0.04335 -0.00033 0.00017 -0.00007 14 1PX 0.07968 0.20120 0.00002 0.00026 0.00017 15 1PY -0.21731 -0.04924 -0.00032 0.00019 -0.00008 16 1PZ -0.04312 -0.10263 -0.00043 -0.00001 -0.00017 17 5 C 1S -0.28969 -0.04268 -0.00033 -0.00018 -0.00007 18 1PX 0.07125 -0.20073 0.00000 -0.00027 0.00017 19 1PY 0.26517 -0.05311 0.00034 0.00020 0.00009 20 1PZ -0.03559 0.10173 -0.00043 0.00001 -0.00017 21 6 C 1S 0.20170 0.12340 -0.00121 0.00040 -0.00118 22 1PX -0.20057 -0.02341 -0.00171 -0.00033 -0.00072 23 1PY -0.12951 0.15449 -0.00054 0.00003 -0.00058 24 1PZ 0.10056 0.01067 0.00112 0.00035 0.00127 25 7 C 1S -0.16772 -0.35180 -0.00467 -0.01233 0.00567 26 1PX 0.04111 -0.08531 -0.00509 -0.01679 0.00629 27 1PY 0.04297 0.06672 -0.01542 -0.01714 -0.00515 28 1PZ -0.01503 0.09573 -0.00881 -0.02055 0.00512 29 8 C 1S -0.15676 0.35544 -0.00440 0.01162 0.00541 30 1PX 0.05293 0.08690 -0.00508 0.01626 0.00583 31 1PY -0.06139 0.06987 0.01526 -0.01689 0.00508 32 1PZ -0.03020 -0.09425 -0.00848 0.01964 0.00476 33 9 H 1S -0.14124 -0.03098 0.00020 0.00039 0.00026 34 10 H 1S 0.35860 0.15058 0.00028 0.00000 0.00013 35 11 H 1S 0.35581 -0.15116 0.00028 0.00001 0.00013 36 12 H 1S -0.25226 0.03144 0.00019 -0.00041 0.00026 37 13 S 1S 0.00000 0.00011 -0.10934 0.00028 0.09062 38 1PX -0.00544 -0.00011 -0.01173 0.00006 0.05493 39 1PY -0.00052 -0.00888 -0.00015 0.03803 -0.00074 40 1PZ 0.00411 -0.00064 -0.00640 0.00062 0.04829 41 1D 0 -0.00042 0.00008 -0.07873 0.02002 0.46868 42 1D+1 0.00036 -0.00024 0.93286 0.01371 0.06406 43 1D-1 -0.00051 -0.00125 -0.00036 0.67983 -0.02882 44 1D+2 0.00354 -0.00002 0.05959 0.01414 0.84048 45 1D-2 -0.00044 -0.00462 -0.01624 0.72318 -0.00361 46 14 O 1S -0.00156 0.00008 0.06247 -0.00009 -0.05834 47 1PX 0.00033 0.00012 -0.06715 -0.00039 -0.05474 48 1PY 0.00013 0.00493 0.00343 -0.07701 -0.00186 49 1PZ 0.00392 0.00002 -0.20927 -0.00105 0.14428 50 15 O 1S 0.00090 -0.00005 0.06605 -0.00010 -0.05890 51 1PX 0.00031 0.00014 -0.22186 0.00011 0.13716 52 1PY 0.00032 0.00902 0.00063 -0.06649 0.00138 53 1PZ 0.00176 0.00022 -0.03126 -0.00144 -0.07434 54 16 H 1S 0.03280 -0.33548 0.00151 -0.00067 -0.00419 55 17 H 1S 0.16685 -0.27606 -0.00599 0.00200 -0.00460 56 18 H 1S 0.06229 0.33238 0.00178 0.00094 -0.00418 57 19 H 1S 0.15966 0.27273 -0.00599 -0.00186 -0.00470 56 57 V V Eigenvalues -- 0.31078 0.34373 1 1 C 1S 0.00009 -0.00037 2 1PX 0.00141 0.00249 3 1PY 0.00179 0.00118 4 1PZ 0.00310 0.00117 5 2 C 1S -0.00015 -0.00038 6 1PX -0.00143 0.00243 7 1PY 0.00179 -0.00114 8 1PZ -0.00303 0.00110 9 3 C 1S -0.00014 0.00059 10 1PX 0.00012 0.00007 11 1PY 0.00003 -0.00018 12 1PZ 0.00071 -0.00065 13 4 C 1S 0.00005 -0.00007 14 1PX 0.00010 -0.00023 15 1PY -0.00006 -0.00002 16 1PZ 0.00010 -0.00005 17 5 C 1S -0.00005 -0.00007 18 1PX -0.00011 -0.00024 19 1PY -0.00006 0.00002 20 1PZ -0.00011 -0.00005 21 6 C 1S 0.00015 0.00060 22 1PX -0.00011 0.00006 23 1PY 0.00004 0.00019 24 1PZ -0.00072 -0.00067 25 7 C 1S 0.00113 0.00005 26 1PX -0.00375 -0.00147 27 1PY -0.00085 -0.00164 28 1PZ 0.00086 0.00032 29 8 C 1S -0.00114 0.00008 30 1PX 0.00354 -0.00140 31 1PY -0.00079 0.00159 32 1PZ -0.00068 0.00028 33 9 H 1S 0.00002 -0.00022 34 10 H 1S -0.00001 -0.00005 35 11 H 1S 0.00001 -0.00005 36 12 H 1S -0.00003 -0.00023 37 13 S 1S 0.00004 0.00292 38 1PX 0.00012 -0.13840 39 1PY 0.00009 -0.00250 40 1PZ -0.00008 0.16013 41 1D 0 0.01893 0.79289 42 1D+1 -0.01053 0.09528 43 1D-1 0.71160 -0.01389 44 1D+2 0.01176 -0.45176 45 1D-2 -0.67147 -0.00187 46 14 O 1S 0.00002 -0.09737 47 1PX 0.00007 -0.13206 48 1PY -0.14353 -0.00280 49 1PZ -0.00221 0.17796 50 15 O 1S -0.00007 0.09356 51 1PX 0.00010 -0.14945 52 1PY 0.14646 -0.00235 53 1PZ 0.00216 0.15307 54 16 H 1S 0.00307 -0.00046 55 17 H 1S 0.00065 -0.00066 56 18 H 1S -0.00297 -0.00041 57 19 H 1S -0.00066 -0.00067 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.09098 2 1PX -0.02017 0.94206 3 1PY 0.00944 0.00339 0.95192 4 1PZ -0.01083 -0.00819 0.00022 0.95572 5 2 C 1S 0.27675 -0.01834 0.47359 -0.02386 1.09090 6 1PX -0.01502 0.13651 -0.01459 0.10161 -0.01996 7 1PY -0.47320 0.01829 -0.65315 0.02597 -0.00940 8 1PZ -0.03280 0.10229 -0.04330 0.31937 -0.01084 9 3 C 1S -0.01066 0.00369 -0.01411 0.00428 0.27399 10 1PX -0.01610 0.00668 -0.02467 0.00701 0.37348 11 1PY 0.01971 0.00821 0.02569 -0.01255 -0.23641 12 1PZ 0.01065 -0.00347 0.01478 -0.00091 -0.20719 13 4 C 1S -0.02515 0.01588 -0.00480 -0.00910 -0.00186 14 1PX -0.00498 -0.02118 -0.00442 -0.04752 -0.01716 15 1PY 0.01545 -0.01957 -0.01609 0.01253 -0.00043 16 1PZ 0.01413 -0.04282 0.01393 -0.08973 0.01020 17 5 C 1S -0.00186 0.00074 0.00218 -0.00354 -0.02515 18 1PX -0.01714 0.01676 0.01979 -0.00403 -0.00491 19 1PY 0.00012 -0.00733 0.00585 0.00387 -0.01573 20 1PZ 0.01024 0.00235 -0.00910 0.01706 0.01377 21 6 C 1S 0.27409 -0.35861 -0.21791 0.20189 -0.01065 22 1PX 0.37160 -0.32013 -0.27413 0.34632 -0.01593 23 1PY 0.24297 -0.28113 -0.07858 0.15685 -0.02004 24 1PZ -0.20325 0.31989 0.14088 0.14766 0.01033 25 7 C 1S 0.31828 0.42536 -0.24234 -0.10011 -0.01336 26 1PX -0.42864 -0.21847 0.34450 0.50644 0.00904 27 1PY 0.25416 0.37462 -0.04315 0.04962 -0.02707 28 1PZ 0.11917 0.40221 -0.03620 0.59305 0.00272 29 8 C 1S -0.01333 0.00110 -0.01590 0.00894 0.31867 30 1PX 0.00880 0.00648 0.02658 0.00725 -0.42643 31 1PY 0.02710 -0.01854 0.02812 -0.00912 -0.25994 32 1PZ 0.00324 0.00610 0.00715 0.00411 0.11457 33 9 H 1S 0.04006 -0.00128 0.05989 -0.00580 -0.01573 34 10 H 1S 0.00609 -0.00532 0.00018 0.00437 0.05114 35 11 H 1S 0.05115 -0.05629 -0.03361 0.03294 0.00609 36 12 H 1S -0.01572 0.02213 0.00126 -0.01355 0.04008 37 13 S 1S -0.01284 -0.06095 -0.01106 -0.11238 -0.01279 38 1PX -0.01472 -0.02045 -0.00697 -0.00090 -0.01446 39 1PY -0.00718 -0.04392 -0.00754 -0.07951 0.00720 40 1PZ 0.00010 0.00011 0.00047 0.01742 0.00033 41 1D 0 0.00031 0.00940 0.00086 0.01795 0.00025 42 1D+1 -0.00321 -0.01453 -0.00271 -0.03147 -0.00330 43 1D-1 0.00130 0.01167 0.00257 0.02053 -0.00163 44 1D+2 0.00940 0.02617 0.00593 0.03292 0.00920 45 1D-2 0.00302 0.01620 0.00166 0.02430 -0.00289 46 14 O 1S 0.00047 0.00694 0.00093 0.01009 0.00049 47 1PX 0.01263 0.02923 0.00467 0.03489 0.01247 48 1PY 0.00450 0.03551 0.00550 0.06526 -0.00440 49 1PZ -0.00316 -0.03647 -0.00635 -0.06533 -0.00333 50 15 O 1S 0.00609 0.01300 0.00251 0.01532 0.00599 51 1PX -0.01340 -0.03700 -0.00598 -0.05631 -0.01322 52 1PY 0.00158 0.03315 0.00632 0.06426 -0.00198 53 1PZ 0.00966 0.03603 0.00769 0.05072 0.00952 54 16 H 1S -0.01501 0.00836 -0.01856 0.02106 -0.00856 55 17 H 1S 0.05159 -0.00392 0.07078 -0.01334 -0.00583 56 18 H 1S -0.00846 -0.02117 0.01395 -0.02486 -0.01492 57 19 H 1S -0.00575 -0.01585 -0.01016 -0.00087 0.05155 6 7 8 9 10 6 1PX 0.94251 7 1PY -0.00326 0.95193 8 1PZ -0.00800 -0.00039 0.95603 9 3 C 1S -0.36043 0.21150 0.20539 1.11134 10 1PX -0.32505 0.26603 0.35163 0.00611 0.98493 11 1PY 0.27363 -0.06912 -0.15786 0.06944 0.00503 12 1PZ 0.32540 -0.14225 0.14203 -0.00012 0.01936 13 4 C 1S 0.00080 -0.00211 -0.00356 0.31509 -0.37994 14 1PX 0.01685 -0.01963 -0.00443 0.39449 -0.15311 15 1PY 0.00740 0.00567 -0.00407 0.25207 -0.29472 16 1PZ 0.00220 0.00889 0.01689 -0.19871 0.52672 17 5 C 1S 0.01588 0.00508 -0.00898 0.00189 0.00244 18 1PX -0.02131 0.00529 -0.04730 -0.00792 0.00722 19 1PY 0.02029 -0.01546 -0.01159 -0.00485 0.02129 20 1PZ -0.04227 -0.01283 -0.09009 0.00127 -0.00563 21 6 C 1S 0.00359 0.01406 0.00455 -0.02044 -0.00146 22 1PX 0.00660 0.02436 0.00744 -0.00137 -0.07316 23 1PY -0.00825 0.02588 0.01315 -0.01413 -0.00184 24 1PZ -0.00350 -0.01440 -0.00087 0.00008 -0.10599 25 7 C 1S 0.00097 0.01576 0.00922 0.01955 0.02769 26 1PX 0.00639 -0.02697 0.00645 -0.02908 -0.02018 27 1PY 0.01813 0.02799 0.00937 0.01474 0.02642 28 1PZ 0.00618 -0.00663 0.00375 -0.00219 0.02243 29 8 C 1S 0.42320 0.24760 -0.09664 -0.01901 -0.01324 30 1PX -0.21333 -0.35482 0.49934 0.02553 0.01895 31 1PY -0.38315 -0.04824 -0.05724 -0.01392 0.00517 32 1PZ 0.39561 0.02686 0.59570 -0.01018 -0.01263 33 9 H 1S 0.02214 -0.00089 -0.01361 0.56926 0.01012 34 10 H 1S -0.05662 0.03259 0.03346 -0.01937 0.01023 35 11 H 1S -0.00532 -0.00030 0.00436 0.03934 -0.04109 36 12 H 1S -0.00087 -0.05981 -0.00695 0.00792 0.00109 37 13 S 1S -0.05963 0.01258 -0.10985 0.00577 -0.00847 38 1PX -0.02028 0.00691 -0.00087 -0.00329 0.00347 39 1PY 0.04320 -0.00858 0.07736 0.00443 -0.00765 40 1PZ 0.00124 -0.00111 0.01936 -0.00424 0.00302 41 1D 0 0.00862 -0.00093 0.01654 0.00015 0.00229 42 1D+1 -0.01469 0.00325 -0.03150 0.00177 -0.00367 43 1D-1 -0.01265 0.00305 -0.02182 -0.00105 0.00104 44 1D+2 0.02535 -0.00631 0.03170 -0.00167 0.00158 45 1D-2 -0.01527 0.00187 -0.02256 -0.00062 0.00168 46 14 O 1S 0.00682 -0.00104 0.00988 0.00022 0.00023 47 1PX 0.02879 -0.00514 0.03440 -0.00064 0.00136 48 1PY -0.03344 0.00604 -0.06135 -0.00251 0.00454 49 1PZ -0.03682 0.00739 -0.06584 0.00174 -0.00608 50 15 O 1S 0.01274 -0.00273 0.01497 -0.00062 0.00016 51 1PX -0.03619 0.00683 -0.05511 0.00380 -0.00493 52 1PY -0.03344 0.00727 -0.06394 -0.00323 0.00338 53 1PZ 0.03445 -0.00812 0.04782 0.00029 0.00355 54 16 H 1S -0.02091 -0.01379 -0.02458 0.05024 0.06205 55 17 H 1S -0.01579 0.01000 -0.00026 -0.01867 -0.01887 56 18 H 1S 0.00830 0.01815 0.02156 0.00402 0.00389 57 19 H 1S -0.00332 -0.07048 -0.01448 -0.00668 -0.00977 11 12 13 14 15 11 1PY 1.07253 12 1PZ -0.00399 1.00528 13 4 C 1S -0.27193 0.18780 1.10845 14 1PX -0.29742 0.52705 -0.05934 1.03405 15 1PY -0.07778 0.13937 0.02561 -0.03294 0.98987 16 1PZ 0.14015 0.63455 0.02953 -0.02631 0.01723 17 5 C 1S 0.01318 -0.00115 0.26581 0.01169 -0.47716 18 1PX -0.00656 -0.00209 0.00801 0.13918 0.00043 19 1PY 0.02116 -0.00889 0.47732 0.00397 -0.67261 20 1PZ 0.00610 0.00758 -0.00119 0.10559 -0.00655 21 6 C 1S 0.01411 0.00038 0.00188 -0.00795 0.00478 22 1PX 0.00310 -0.10607 0.00255 0.00731 -0.02130 23 1PY 0.00759 0.00106 -0.01315 0.00647 0.02102 24 1PZ 0.00231 -0.22832 -0.00137 -0.00211 0.00914 25 7 C 1S -0.01740 -0.00553 0.00411 -0.00068 -0.00001 26 1PX 0.02439 0.05155 -0.00629 -0.00422 0.00258 27 1PY -0.00984 0.00968 0.00501 -0.00204 -0.00212 28 1PZ 0.00259 0.05316 0.00185 -0.00237 -0.00053 29 8 C 1S -0.00724 0.00845 0.02295 0.01591 0.01582 30 1PX -0.01561 -0.01686 -0.02667 -0.07605 -0.02024 31 1PY -0.00521 -0.00389 -0.00845 0.01495 -0.00691 32 1PZ 0.00852 -0.00345 0.00564 -0.07645 0.00443 33 9 H 1S 0.79721 0.00366 -0.01624 -0.01292 -0.00307 34 10 H 1S 0.01385 -0.00314 0.57108 -0.63188 0.36459 35 11 H 1S -0.02959 0.01997 -0.01947 -0.00220 0.02325 36 12 H 1S -0.00277 -0.00007 0.04807 0.00381 -0.07403 37 13 S 1S -0.00540 -0.03818 -0.00034 0.02517 0.00026 38 1PX 0.00137 0.01425 -0.00046 -0.00540 -0.00002 39 1PY -0.00179 -0.02853 -0.00056 -0.01654 -0.00051 40 1PZ 0.00164 0.01651 0.00022 -0.00500 0.00005 41 1D 0 0.00050 0.00541 -0.00008 -0.00452 -0.00009 42 1D+1 -0.00115 -0.01246 -0.00006 0.00775 -0.00005 43 1D-1 0.00026 0.00431 0.00018 0.00400 0.00011 44 1D+2 0.00184 0.01008 0.00041 -0.00601 -0.00004 45 1D-2 0.00021 0.00479 0.00007 0.00380 0.00003 46 14 O 1S 0.00023 0.00041 -0.00003 -0.00207 -0.00002 47 1PX 0.00190 0.00841 0.00039 -0.00701 -0.00010 48 1PY 0.00089 0.01566 0.00048 0.01256 0.00024 49 1PZ -0.00202 -0.01930 0.00002 0.01575 0.00009 50 15 O 1S 0.00068 0.00304 0.00027 -0.00212 0.00000 51 1PX -0.00303 -0.02283 -0.00077 0.01264 -0.00008 52 1PY 0.00154 0.01598 0.00040 0.01291 0.00049 53 1PZ 0.00100 0.00913 0.00013 -0.00921 -0.00010 54 16 H 1S -0.02761 -0.01661 -0.00664 -0.00489 -0.00393 55 17 H 1S 0.01239 0.00360 0.00458 0.00662 0.00098 56 18 H 1S -0.00421 -0.00435 -0.00220 -0.00514 0.00296 57 19 H 1S 0.00769 0.00316 -0.00130 0.00134 -0.00146 16 17 18 19 20 16 1PZ 0.99167 17 5 C 1S -0.00961 1.10846 18 1PX 0.10560 -0.05913 1.03345 19 1PY -0.00967 -0.02659 0.03373 0.99092 20 1PZ 0.29345 0.02910 -0.02570 -0.01747 0.99076 21 6 C 1S 0.00136 0.31506 0.39631 -0.24546 -0.20325 22 1PX -0.00601 -0.38194 -0.15735 0.28468 0.53309 23 1PY -0.00593 0.26562 0.28739 -0.06821 -0.14854 24 1PZ 0.00754 0.19268 0.53350 -0.14783 0.62891 25 7 C 1S -0.00519 0.02294 0.01582 -0.01509 -0.03463 26 1PX -0.00665 -0.02676 -0.07645 0.02112 -0.07962 27 1PY -0.00903 0.00815 -0.01423 -0.00577 -0.05769 28 1PZ -0.00869 0.00585 -0.07649 -0.00227 -0.16560 29 8 C 1S -0.03395 0.00412 -0.00067 0.00009 -0.00516 30 1PX -0.07988 -0.00623 -0.00429 -0.00248 -0.00691 31 1PY 0.05970 -0.00509 0.00211 -0.00229 0.00919 32 1PZ -0.16479 0.00176 -0.00245 0.00062 -0.00879 33 9 H 1S 0.00716 0.04808 0.00323 0.07406 0.00081 34 10 H 1S 0.32237 -0.01946 -0.00203 -0.02326 0.00091 35 11 H 1S 0.00133 0.57109 -0.62893 -0.37509 0.31601 36 12 H 1S -0.00048 -0.01623 -0.01292 0.00283 0.00723 37 13 S 1S 0.05135 -0.00035 0.02565 -0.00097 0.05229 38 1PX -0.00890 -0.00047 -0.00546 0.00014 -0.00898 39 1PY -0.02965 0.00057 0.01705 -0.00090 0.03060 40 1PZ -0.01032 0.00024 -0.00453 0.00006 -0.00950 41 1D 0 -0.00878 -0.00009 -0.00480 0.00023 -0.00930 42 1D+1 0.01554 -0.00007 0.00777 -0.00016 0.01558 43 1D-1 0.00735 -0.00019 -0.00368 0.00019 -0.00666 44 1D+2 -0.01333 0.00041 -0.00621 0.00023 -0.01374 45 1D-2 0.00732 -0.00007 -0.00419 0.00014 -0.00809 46 14 O 1S -0.00415 -0.00003 -0.00212 0.00008 -0.00425 47 1PX -0.01506 0.00040 -0.00711 0.00031 -0.01525 48 1PY 0.02299 -0.00049 -0.01344 0.00057 -0.02470 49 1PZ 0.03166 0.00000 0.01565 -0.00050 0.03151 50 15 O 1S -0.00512 0.00028 -0.00217 0.00007 -0.00523 51 1PX 0.02723 -0.00078 0.01287 -0.00029 0.02770 52 1PY 0.02348 -0.00042 -0.01300 0.00080 -0.02357 53 1PZ -0.01921 0.00012 -0.00978 0.00039 -0.02028 54 16 H 1S 0.01361 -0.00221 -0.00507 -0.00286 -0.00856 55 17 H 1S -0.00045 -0.00131 0.00135 0.00137 0.00590 56 18 H 1S -0.00860 -0.00662 -0.00482 0.00364 0.01380 57 19 H 1S 0.00582 0.00458 0.00670 -0.00092 -0.00033 21 22 23 24 25 21 6 C 1S 1.11131 22 1PX 0.00660 0.98511 23 1PY -0.06940 -0.00603 1.07235 24 1PZ -0.00135 0.01931 0.00535 1.00562 25 7 C 1S -0.01900 -0.01331 0.00700 0.00859 1.13193 26 1PX 0.02549 0.01886 0.01612 -0.01684 0.05800 27 1PY 0.01430 -0.00480 -0.00503 0.00367 -0.02409 28 1PZ -0.00993 -0.01281 -0.00859 -0.00380 -0.00783 29 8 C 1S 0.01955 0.02746 0.01772 -0.00544 -0.02500 30 1PX -0.02900 -0.01998 -0.02537 0.05080 -0.02540 31 1PY -0.01488 -0.02674 -0.00998 -0.01020 0.02427 32 1PZ -0.00265 0.02167 -0.00368 0.05282 -0.02224 33 9 H 1S 0.00792 0.00109 0.00277 0.00000 -0.00707 34 10 H 1S 0.03933 -0.04129 0.02891 0.02056 0.00513 35 11 H 1S -0.01938 0.01035 -0.01372 -0.00340 -0.00714 36 12 H 1S 0.56925 0.01626 -0.79705 -0.01036 -0.01048 37 13 S 1S 0.00582 -0.00832 0.00602 -0.03781 0.00668 38 1PX -0.00333 0.00349 -0.00162 0.01430 -0.03687 39 1PY -0.00438 0.00749 -0.00224 0.02803 -0.06279 40 1PZ -0.00442 0.00330 -0.00200 0.01750 -0.03967 41 1D 0 0.00021 0.00220 -0.00056 0.00509 0.00352 42 1D+1 0.00181 -0.00369 0.00135 -0.01252 0.00965 43 1D-1 0.00111 -0.00117 0.00043 -0.00485 0.01512 44 1D+2 -0.00167 0.00151 -0.00201 0.00988 0.00275 45 1D-2 0.00058 -0.00152 0.00025 -0.00433 0.01535 46 14 O 1S 0.00023 0.00020 -0.00023 0.00033 0.00695 47 1PX -0.00063 0.00131 -0.00205 0.00827 0.01740 48 1PY 0.00249 -0.00425 0.00107 -0.01485 0.02986 49 1PZ 0.00185 -0.00608 0.00235 -0.01951 -0.00062 50 15 O 1S -0.00062 0.00014 -0.00073 0.00299 0.00198 51 1PX 0.00383 -0.00487 0.00340 -0.02268 0.01234 52 1PY 0.00325 -0.00338 0.00185 -0.01605 0.03341 53 1PZ 0.00039 0.00337 -0.00107 0.00843 0.02440 54 16 H 1S 0.00402 0.00387 0.00432 -0.00424 0.00195 55 17 H 1S -0.00669 -0.00969 -0.00784 0.00310 0.00962 56 18 H 1S 0.05011 0.06182 0.02832 -0.01582 0.55596 57 19 H 1S -0.01864 -0.01874 -0.01259 0.00340 0.54800 26 27 28 29 30 26 1PX 1.05954 27 1PY 0.03991 1.13353 28 1PZ -0.01874 -0.03839 1.07807 29 8 C 1S -0.02496 -0.02391 -0.02204 1.13184 30 1PX -0.09523 -0.05170 -0.12082 0.05765 1.05989 31 1PY 0.05299 0.03159 0.07909 0.02479 -0.04014 32 1PZ -0.12044 -0.07578 -0.22979 -0.00755 -0.01996 33 9 H 1S 0.00977 -0.00627 0.00156 -0.01047 0.01125 34 10 H 1S -0.00753 0.00216 -0.00089 -0.00714 0.01047 35 11 H 1S 0.01051 -0.00337 -0.00340 0.00513 -0.00751 36 12 H 1S 0.01130 -0.00629 0.00500 -0.00707 0.00971 37 13 S 1S 0.07240 0.04593 0.13449 0.00609 0.07165 38 1PX -0.05429 -0.05786 -0.10386 -0.03571 -0.05358 39 1PY -0.12051 -0.06648 -0.15284 0.06197 0.12092 40 1PZ -0.07697 -0.06315 -0.07694 -0.03672 -0.07219 41 1D 0 -0.00073 0.00321 -0.02695 0.00282 -0.00216 42 1D+1 0.03102 0.02369 0.04642 0.00887 0.03001 43 1D-1 0.02830 0.01789 0.02736 -0.01496 -0.02750 44 1D+2 -0.01254 0.00328 -0.01492 0.00235 -0.01310 45 1D-2 0.02373 0.01774 0.03328 -0.01519 -0.02451 46 14 O 1S 0.00688 0.00656 -0.00491 0.00687 0.00677 47 1PX 0.01115 0.01569 0.00765 0.01706 0.01088 48 1PY 0.05205 0.02772 0.06215 -0.02918 -0.05303 49 1PZ 0.03094 0.01578 0.08307 -0.00177 0.02914 50 15 O 1S -0.00334 0.00204 0.00496 0.00188 -0.00340 51 1PX 0.04128 0.02070 0.04094 0.01220 0.04122 52 1PY 0.05345 0.02962 0.05951 -0.03347 -0.05378 53 1PZ 0.00742 0.01474 -0.01852 0.02310 0.00567 54 16 H 1S 0.00378 0.01370 0.00279 0.55616 0.54751 55 17 H 1S 0.01099 0.00751 0.00714 0.54813 0.04684 56 18 H 1S 0.54243 0.31281 -0.49933 0.00194 0.00396 57 19 H 1S 0.05276 -0.79757 0.15073 0.00966 0.01114 31 32 33 34 35 31 1PY 1.13124 32 1PZ 0.03929 1.07861 33 9 H 1S 0.00626 0.00525 0.84407 34 10 H 1S 0.00350 -0.00331 -0.01442 0.84956 35 11 H 1S -0.00219 -0.00097 -0.01296 -0.01097 0.84958 36 12 H 1S 0.00631 0.00172 0.01146 -0.01295 -0.01442 37 13 S 1S -0.04733 0.13329 -0.00228 0.00165 0.00166 38 1PX 0.05829 -0.10106 -0.00096 -0.00031 -0.00031 39 1PY -0.06984 0.15198 0.00126 0.00112 -0.00111 40 1PZ 0.06088 -0.07031 -0.00009 -0.00060 -0.00064 41 1D 0 -0.00169 -0.02808 0.00036 -0.00012 -0.00011 42 1D+1 -0.02338 0.04472 -0.00060 0.00036 0.00037 43 1D-1 0.01823 -0.02502 -0.00034 -0.00021 0.00023 44 1D+2 -0.00233 -0.01595 0.00104 -0.00061 -0.00061 45 1D-2 0.01876 -0.03407 -0.00024 -0.00011 0.00010 46 14 O 1S -0.00630 -0.00510 0.00034 -0.00003 -0.00003 47 1PX -0.01536 0.00667 0.00080 -0.00065 -0.00066 48 1PY 0.02934 -0.06471 -0.00044 -0.00066 0.00064 49 1PZ -0.01607 0.08073 -0.00157 0.00058 0.00061 50 15 O 1S -0.00203 0.00456 0.00046 -0.00026 -0.00027 51 1PX -0.02111 0.04096 -0.00123 0.00117 0.00118 52 1PY 0.03105 -0.05887 -0.00072 -0.00083 0.00084 53 1PZ -0.01308 -0.02119 0.00155 -0.00027 -0.00025 54 16 H 1S -0.30047 -0.50142 0.00355 0.01077 0.00076 55 17 H 1S 0.79494 0.16560 0.01817 -0.00412 -0.00042 56 18 H 1S -0.01378 0.00276 -0.00288 0.00076 0.01074 57 19 H 1S -0.00763 0.00719 0.00921 -0.00042 -0.00412 36 37 38 39 40 36 12 H 1S 0.84401 37 13 S 1S -0.00227 1.84622 38 1PX -0.00097 -0.18005 0.82548 39 1PY -0.00125 0.00331 -0.00119 0.75764 40 1PZ -0.00014 -0.16217 0.06113 -0.00110 0.81517 41 1D 0 0.00038 -0.06187 -0.00371 -0.00099 0.11582 42 1D+1 -0.00059 0.15331 -0.07701 0.00148 -0.05328 43 1D-1 0.00029 0.00273 -0.00174 0.03387 -0.00312 44 1D+2 0.00105 -0.07547 0.11394 -0.00016 0.03317 45 1D-2 0.00026 -0.00253 0.00118 0.03704 0.00135 46 14 O 1S 0.00034 0.06726 -0.08289 -0.00553 0.35284 47 1PX 0.00078 0.13319 0.45646 -0.00574 0.33545 48 1PY 0.00049 0.00241 -0.00336 0.64557 0.01947 49 1PZ -0.00155 -0.16761 0.19953 0.01985 -0.62769 50 15 O 1S 0.00046 0.06576 0.34149 0.00193 -0.12506 51 1PX -0.00122 -0.13868 -0.54175 -0.00491 0.31754 52 1PY 0.00069 -0.00265 -0.00759 0.63692 0.00405 53 1PZ 0.00157 0.15642 0.45929 0.00382 0.36420 54 16 H 1S -0.00289 -0.01489 -0.00519 0.03591 -0.04251 55 17 H 1S 0.00923 0.01029 -0.00166 0.00723 0.00262 56 18 H 1S 0.00354 -0.01564 -0.00487 -0.03495 -0.04362 57 19 H 1S 0.01817 0.01027 -0.00164 -0.00808 0.00247 41 42 43 44 45 41 1D 0 0.11002 42 1D+1 -0.06765 0.21456 43 1D-1 -0.00140 0.00279 0.05364 44 1D+2 -0.00778 -0.09558 -0.00003 0.07046 45 1D-2 0.00012 -0.00264 -0.03520 0.00097 0.04404 46 14 O 1S 0.09266 -0.08640 -0.00285 0.02609 0.00137 47 1PX 0.20964 0.22261 -0.00300 -0.16089 -0.00329 48 1PY 0.01035 -0.00701 0.26370 0.00581 -0.12951 49 1PZ -0.21397 0.32967 0.01150 -0.10854 -0.00710 50 15 O 1S -0.00327 -0.10188 -0.00117 0.08188 0.00165 51 1PX -0.09323 0.37413 0.00548 -0.18561 -0.00594 52 1PY -0.00010 0.00241 -0.16277 -0.00491 0.24530 53 1PZ -0.27485 0.10119 0.00269 0.14884 0.00241 54 16 H 1S 0.01874 -0.00366 -0.01365 0.00517 -0.00642 55 17 H 1S -0.00506 -0.00173 0.00139 -0.00481 0.00061 56 18 H 1S 0.01973 -0.00364 0.01272 0.00564 0.00665 57 19 H 1S -0.00522 -0.00186 -0.00086 -0.00499 -0.00042 46 47 48 49 50 46 14 O 1S 1.87423 47 1PX -0.08230 1.65164 48 1PY -0.00374 -0.00147 1.61550 49 1PZ 0.24661 0.12210 0.00207 1.48264 50 15 O 1S 0.04593 -0.08356 0.00123 -0.07625 1.87390 51 1PX -0.08506 0.09173 -0.00163 0.10669 0.23177 52 1PY 0.00116 0.00464 -0.29543 -0.00633 0.00188 53 1PZ -0.07156 -0.27008 -0.00607 0.11609 -0.11368 54 16 H 1S 0.01250 0.01785 -0.01804 -0.02630 0.00333 55 17 H 1S -0.00192 -0.00422 -0.00270 0.00384 -0.00005 56 18 H 1S 0.01267 0.01795 0.01917 -0.02640 0.00335 57 19 H 1S -0.00192 -0.00421 0.00308 0.00389 -0.00002 51 52 53 54 55 51 1PX 1.53130 52 1PY -0.00225 1.62482 53 1PZ 0.14038 0.00041 1.62308 54 16 H 1S -0.01133 -0.01453 0.01145 0.82356 55 17 H 1S -0.00111 -0.00192 -0.00589 0.01043 0.83451 56 18 H 1S -0.01146 0.01455 0.01224 0.03793 0.00005 57 19 H 1S -0.00121 0.00261 -0.00581 0.00011 0.00400 56 57 56 18 H 1S 0.82322 57 19 H 1S 0.01044 0.83435 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.09098 2 1PX 0.00000 0.94206 3 1PY 0.00000 0.00000 0.95192 4 1PZ 0.00000 0.00000 0.00000 0.95572 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.09090 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.94251 7 1PY 0.00000 0.95193 8 1PZ 0.00000 0.00000 0.95603 9 3 C 1S 0.00000 0.00000 0.00000 1.11134 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98493 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.07253 12 1PZ 0.00000 1.00528 13 4 C 1S 0.00000 0.00000 1.10845 14 1PX 0.00000 0.00000 0.00000 1.03405 15 1PY 0.00000 0.00000 0.00000 0.00000 0.98987 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.99167 17 5 C 1S 0.00000 1.10846 18 1PX 0.00000 0.00000 1.03345 19 1PY 0.00000 0.00000 0.00000 0.99092 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99076 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.11131 22 1PX 0.00000 0.98511 23 1PY 0.00000 0.00000 1.07235 24 1PZ 0.00000 0.00000 0.00000 1.00562 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13193 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.05954 27 1PY 0.00000 1.13353 28 1PZ 0.00000 0.00000 1.07807 29 8 C 1S 0.00000 0.00000 0.00000 1.13184 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05989 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.13124 32 1PZ 0.00000 1.07861 33 9 H 1S 0.00000 0.00000 0.84407 34 10 H 1S 0.00000 0.00000 0.00000 0.84956 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84958 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.84401 37 13 S 1S 0.00000 1.84622 38 1PX 0.00000 0.00000 0.82548 39 1PY 0.00000 0.00000 0.00000 0.75764 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.81517 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D 0 0.11002 42 1D+1 0.00000 0.21456 43 1D-1 0.00000 0.00000 0.05364 44 1D+2 0.00000 0.00000 0.00000 0.07046 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04404 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.87423 47 1PX 0.00000 1.65164 48 1PY 0.00000 0.00000 1.61550 49 1PZ 0.00000 0.00000 0.00000 1.48264 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87390 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.53130 52 1PY 0.00000 1.62482 53 1PZ 0.00000 0.00000 1.62308 54 16 H 1S 0.00000 0.00000 0.00000 0.82356 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83451 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 0.82322 57 19 H 1S 0.00000 0.83435 Gross orbital populations: 1 1 1 C 1S 1.09098 2 1PX 0.94206 3 1PY 0.95192 4 1PZ 0.95572 5 2 C 1S 1.09090 6 1PX 0.94251 7 1PY 0.95193 8 1PZ 0.95603 9 3 C 1S 1.11134 10 1PX 0.98493 11 1PY 1.07253 12 1PZ 1.00528 13 4 C 1S 1.10845 14 1PX 1.03405 15 1PY 0.98987 16 1PZ 0.99167 17 5 C 1S 1.10846 18 1PX 1.03345 19 1PY 0.99092 20 1PZ 0.99076 21 6 C 1S 1.11131 22 1PX 0.98511 23 1PY 1.07235 24 1PZ 1.00562 25 7 C 1S 1.13193 26 1PX 1.05954 27 1PY 1.13353 28 1PZ 1.07807 29 8 C 1S 1.13184 30 1PX 1.05989 31 1PY 1.13124 32 1PZ 1.07861 33 9 H 1S 0.84407 34 10 H 1S 0.84956 35 11 H 1S 0.84958 36 12 H 1S 0.84401 37 13 S 1S 1.84622 38 1PX 0.82548 39 1PY 0.75764 40 1PZ 0.81517 41 1D 0 0.11002 42 1D+1 0.21456 43 1D-1 0.05364 44 1D+2 0.07046 45 1D-2 0.04404 46 14 O 1S 1.87423 47 1PX 1.65164 48 1PY 1.61550 49 1PZ 1.48264 50 15 O 1S 1.87390 51 1PX 1.53130 52 1PY 1.62482 53 1PZ 1.62308 54 16 H 1S 0.82356 55 17 H 1S 0.83451 56 18 H 1S 0.82322 57 19 H 1S 0.83435 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.940685 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.941374 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.174074 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.124039 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.123591 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.174383 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.403069 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.401581 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844072 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849555 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849578 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844008 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.737240 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.624007 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.653098 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.823561 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834512 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.823222 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834353 Mulliken charges: 1 1 C 0.059315 2 C 0.058626 3 C -0.174074 4 C -0.124039 5 C -0.123591 6 C -0.174383 7 C -0.403069 8 C -0.401581 9 H 0.155928 10 H 0.150445 11 H 0.150422 12 H 0.155992 13 S 1.262760 14 O -0.624007 15 O -0.653098 16 H 0.176439 17 H 0.165488 18 H 0.176778 19 H 0.165647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.059315 2 C 0.058626 3 C -0.018146 4 C 0.026406 5 C 0.026831 6 C -0.018391 7 C -0.060644 8 C -0.059653 13 S 1.262760 14 O -0.624007 15 O -0.653098 APT charges: 1 1 C 0.059315 2 C 0.058626 3 C -0.174074 4 C -0.124039 5 C -0.123591 6 C -0.174383 7 C -0.403069 8 C -0.401581 9 H 0.155928 10 H 0.150445 11 H 0.150422 12 H 0.155992 13 S 1.262760 14 O -0.624007 15 O -0.653098 16 H 0.176439 17 H 0.165488 18 H 0.176778 19 H 0.165647 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.059315 2 C 0.058626 3 C -0.018146 4 C 0.026406 5 C 0.026831 6 C -0.018391 7 C -0.060644 8 C -0.059653 13 S 1.262760 14 O -0.624007 15 O -0.653098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2834 Y= 0.0292 Z= -1.8743 Tot= 3.7808 N-N= 3.373515018165D+02 E-N=-6.028201573863D+02 KE=-3.433347796797D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.177501 -0.909883 2 O -1.108369 -1.100432 3 O -1.094062 -0.873896 4 O -1.032018 -1.025034 5 O -0.999464 -1.003954 6 O -0.912378 -0.910949 7 O -0.856753 -0.858274 8 O -0.781476 -0.776571 9 O -0.736017 -0.735666 10 O -0.730415 -0.605556 11 O -0.641379 -0.624033 12 O -0.620839 -0.577357 13 O -0.603086 -0.608651 14 O -0.552544 -0.404624 15 O -0.551309 -0.465533 16 O -0.541995 -0.439938 17 O -0.537916 -0.519756 18 O -0.532133 -0.416265 19 O -0.519926 -0.529552 20 O -0.509718 -0.481453 21 O -0.482892 -0.441534 22 O -0.466038 -0.448621 23 O -0.442150 -0.437434 24 O -0.432967 -0.269638 25 O -0.430019 -0.270498 26 O -0.414564 -0.389133 27 O -0.402818 -0.408175 28 O -0.330896 -0.318619 29 O -0.329943 -0.315711 30 V -0.051360 -0.300980 31 V -0.014585 -0.161584 32 V 0.018442 -0.258399 33 V 0.027317 -0.241491 34 V 0.041165 -0.102210 35 V 0.081569 -0.238745 36 V 0.104754 -0.031795 37 V 0.128518 -0.217020 38 V 0.132772 -0.209653 39 V 0.145249 -0.230332 40 V 0.158000 -0.196769 41 V 0.171672 -0.214338 42 V 0.178137 -0.197639 43 V 0.184266 -0.209232 44 V 0.197499 -0.235275 45 V 0.197870 -0.220475 46 V 0.203142 -0.239475 47 V 0.204235 -0.241353 48 V 0.208666 -0.268178 49 V 0.213722 -0.223031 50 V 0.214837 -0.230280 51 V 0.214888 -0.230024 52 V 0.221314 -0.234434 53 V 0.295037 -0.066936 54 V 0.300273 -0.124069 55 V 0.306151 -0.093124 56 V 0.310783 -0.105923 57 V 0.343731 -0.039328 Total kinetic energy from orbitals=-3.433347796797D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 122.049 0.469 78.578 -33.462 -0.104 56.458 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017807 0.000003177 0.000002017 2 6 -0.000007506 -0.000024968 0.000008027 3 6 -0.000024656 0.000011361 0.000010556 4 6 0.000007797 -0.000003574 -0.000006855 5 6 0.000009669 0.000002213 -0.000007200 6 6 -0.000019214 -0.000009675 0.000007662 7 6 -0.004046221 -0.004199208 -0.004360786 8 6 -0.003837652 0.004102420 -0.004065343 9 1 -0.000003441 -0.000001346 0.000006508 10 1 0.000003269 0.000004577 -0.000000693 11 1 0.000003724 -0.000004654 -0.000001314 12 1 -0.000003484 0.000001673 0.000006899 13 16 0.007926867 0.000138631 0.008385925 14 8 -0.000022232 -0.000009778 -0.000015841 15 8 0.000008793 -0.000015285 0.000021874 16 1 0.000001227 0.000009857 0.000001229 17 1 -0.000005547 -0.000000117 0.000003421 18 1 -0.000003034 -0.000009993 0.000000896 19 1 -0.000006166 0.000004689 0.000003017 ------------------------------------------------------------------- Cartesian Forces: Max 0.008385925 RMS 0.002027397 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005330533 RMS 0.000802998 Search for a saddle point. Step number 1 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01505 0.00455 0.00544 0.00665 0.00806 Eigenvalues --- 0.00838 0.01042 0.01238 0.01488 0.01573 Eigenvalues --- 0.01676 0.01946 0.01992 0.02222 0.02293 Eigenvalues --- 0.02544 0.02864 0.03008 0.03142 0.03459 Eigenvalues --- 0.03472 0.04115 0.06453 0.07908 0.10029 Eigenvalues --- 0.10368 0.10910 0.11040 0.11058 0.11365 Eigenvalues --- 0.14728 0.14819 0.16000 0.22900 0.23514 Eigenvalues --- 0.25875 0.26180 0.27022 0.27120 0.27492 Eigenvalues --- 0.27969 0.30111 0.37180 0.38500 0.42104 Eigenvalues --- 0.50051 0.52718 0.58179 0.62491 0.64735 Eigenvalues --- 0.70986 Eigenvectors required to have negative eigenvalues: R16 R13 D10 D20 D13 1 -0.50486 -0.50296 -0.31138 0.30961 -0.24172 D23 R21 R22 A29 D21 1 0.24080 -0.13950 -0.13810 0.10199 0.09219 RFO step: Lambda0=2.866585834D-03 Lambda=-6.38939364D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03983507 RMS(Int)= 0.00186886 Iteration 2 RMS(Cart)= 0.00171595 RMS(Int)= 0.00062051 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00062050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00062050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77900 0.00090 0.00000 -0.02234 -0.02306 2.75594 R2 2.76379 -0.00002 0.00000 -0.01065 -0.01075 2.75304 R3 2.57588 0.00047 0.00000 0.02286 0.02253 2.59841 R4 2.76417 -0.00001 0.00000 -0.01085 -0.01095 2.75322 R5 2.57498 0.00052 0.00000 0.02338 0.02321 2.59819 R6 2.55434 0.00002 0.00000 0.00625 0.00636 2.56070 R7 2.05990 0.00000 0.00000 -0.00033 -0.00033 2.05957 R8 2.74476 0.00007 0.00000 -0.00871 -0.00850 2.73626 R9 2.05907 0.00000 0.00000 -0.00011 -0.00011 2.05896 R10 2.55443 0.00002 0.00000 0.00619 0.00630 2.56072 R11 2.05908 0.00000 0.00000 -0.00013 -0.00013 2.05894 R12 2.05992 0.00000 0.00000 -0.00034 -0.00034 2.05957 R13 4.57148 0.00533 0.00000 -0.14508 -0.14545 4.42603 R14 2.05149 -0.00007 0.00000 0.00057 0.00091 2.05240 R15 2.04884 0.00000 0.00000 0.00039 0.00039 2.04923 R16 4.59669 0.00508 0.00000 -0.16905 -0.16954 4.42715 R17 2.05093 -0.00005 0.00000 0.00091 0.00142 2.05235 R18 2.04864 0.00000 0.00000 0.00046 0.00046 2.04910 R19 2.68628 -0.00001 0.00000 0.00741 0.00741 2.69369 R20 2.69038 0.00000 0.00000 0.00614 0.00614 2.69652 R21 4.68473 0.00130 0.00000 -0.02205 -0.02152 4.66321 R22 4.67875 0.00136 0.00000 -0.01681 -0.01631 4.66244 A1 2.05498 -0.00008 0.00000 0.00465 0.00496 2.05994 A2 2.09941 0.00010 0.00000 -0.01155 -0.01346 2.08595 A3 2.11703 0.00002 0.00000 0.00227 0.00345 2.12048 A4 2.05468 -0.00008 0.00000 0.00479 0.00501 2.05969 A5 2.10020 0.00010 0.00000 -0.01201 -0.01376 2.08644 A6 2.11673 0.00002 0.00000 0.00249 0.00357 2.12030 A7 2.12196 -0.00001 0.00000 -0.00330 -0.00359 2.11837 A8 2.04008 0.00001 0.00000 0.00474 0.00489 2.04497 A9 2.12106 0.00000 0.00000 -0.00150 -0.00136 2.11970 A10 2.10627 0.00009 0.00000 -0.00155 -0.00153 2.10474 A11 2.12490 -0.00005 0.00000 -0.00230 -0.00231 2.12259 A12 2.05201 -0.00004 0.00000 0.00384 0.00383 2.05584 A13 2.10626 0.00009 0.00000 -0.00158 -0.00158 2.10468 A14 2.05204 -0.00004 0.00000 0.00384 0.00383 2.05587 A15 2.12488 -0.00005 0.00000 -0.00226 -0.00226 2.12262 A16 2.12190 -0.00001 0.00000 -0.00325 -0.00357 2.11833 A17 2.04018 0.00001 0.00000 0.00468 0.00484 2.04502 A18 2.12101 0.00000 0.00000 -0.00149 -0.00133 2.11968 A19 1.56885 0.00097 0.00000 0.03937 0.04000 1.60885 A20 2.17959 0.00011 0.00000 -0.01132 -0.01345 2.16614 A21 2.12304 0.00012 0.00000 -0.01014 -0.00997 2.11307 A22 1.99781 -0.00026 0.00000 -0.03064 -0.03101 1.96680 A23 1.94795 0.00001 0.00000 0.00163 0.00049 1.94845 A24 1.56406 0.00100 0.00000 0.04332 0.04406 1.60812 A25 2.18094 0.00009 0.00000 -0.01197 -0.01434 2.16660 A26 2.12346 0.00012 0.00000 -0.01022 -0.01009 2.11337 A27 2.00531 -0.00031 0.00000 -0.03947 -0.03982 1.96550 A28 1.94798 0.00001 0.00000 0.00174 0.00051 1.94849 A29 1.25383 -0.00115 0.00000 0.03582 0.03468 1.28851 A30 1.98887 0.00005 0.00000 -0.01370 -0.01333 1.97553 A31 1.84226 0.00028 0.00000 0.04420 0.04337 1.88563 A32 1.16596 -0.00064 0.00000 0.03136 0.03209 1.19805 A33 1.99234 0.00006 0.00000 -0.01946 -0.01919 1.97315 A34 1.84172 0.00029 0.00000 0.04490 0.04410 1.88582 A35 1.16424 -0.00064 0.00000 0.03331 0.03366 1.19791 A36 2.27706 -0.00005 0.00000 -0.04662 -0.04667 2.23039 A37 2.43686 -0.00024 0.00000 -0.01134 -0.01205 2.42481 A38 2.43481 -0.00026 0.00000 -0.00701 -0.00741 2.42740 A39 1.44428 0.00038 0.00000 0.04482 0.04453 1.48881 A40 1.44408 0.00038 0.00000 0.04493 0.04457 1.48865 A41 0.89470 -0.00011 0.00000 0.02639 0.02864 0.92334 D1 -0.00128 0.00000 0.00000 0.00215 0.00216 0.00088 D2 2.97952 0.00027 0.00000 -0.03017 -0.02971 2.94981 D3 -2.98078 -0.00027 0.00000 0.03354 0.03305 -2.94773 D4 0.00002 0.00000 0.00000 0.00121 0.00118 0.00120 D5 0.02006 -0.00008 0.00000 0.00584 0.00589 0.02595 D6 -3.13546 -0.00008 0.00000 0.00120 0.00124 -3.13422 D7 2.99784 0.00020 0.00000 -0.02722 -0.02729 2.97054 D8 -0.15769 0.00020 0.00000 -0.03186 -0.03194 -0.18963 D9 0.83008 -0.00013 0.00000 -0.05289 -0.05241 0.77766 D10 -0.52874 0.00132 0.00000 -0.15355 -0.15264 -0.68139 D11 2.90755 0.00027 0.00000 -0.06609 -0.06570 2.84185 D12 -2.14357 -0.00040 0.00000 -0.02054 -0.02049 -2.16406 D13 2.78079 0.00105 0.00000 -0.12120 -0.12072 2.66008 D14 -0.06609 0.00000 0.00000 -0.03374 -0.03378 -0.09987 D15 -0.01824 0.00009 0.00000 -0.00888 -0.00893 -0.02717 D16 3.13720 0.00008 0.00000 -0.00407 -0.00411 3.13309 D17 -2.99743 -0.00020 0.00000 0.02517 0.02527 -2.97216 D18 0.15801 -0.00020 0.00000 0.02999 0.03008 0.18809 D19 -0.82414 0.00007 0.00000 0.04559 0.04525 -0.77890 D20 0.52069 -0.00127 0.00000 0.15979 0.15881 0.67951 D21 -2.90755 -0.00029 0.00000 0.06683 0.06648 -2.84107 D22 2.15085 0.00034 0.00000 0.01224 0.01230 2.16315 D23 -2.78750 -0.00099 0.00000 0.12645 0.12586 -2.66163 D24 0.06744 -0.00002 0.00000 0.03349 0.03353 0.10097 D25 0.01961 -0.00008 0.00000 0.00763 0.00765 0.02726 D26 -3.12594 -0.00003 0.00000 0.00677 0.00677 -3.11918 D27 -3.13647 -0.00008 0.00000 0.00264 0.00267 -3.13380 D28 0.00116 -0.00003 0.00000 0.00178 0.00179 0.00295 D29 -0.00033 0.00000 0.00000 0.00062 0.00062 0.00029 D30 3.13750 0.00005 0.00000 -0.00028 -0.00030 3.13720 D31 -3.13812 -0.00005 0.00000 0.00146 0.00148 -3.13664 D32 -0.00029 0.00000 0.00000 0.00056 0.00056 0.00027 D33 -0.01981 0.00008 0.00000 -0.00739 -0.00741 -0.02722 D34 3.13636 0.00008 0.00000 -0.00258 -0.00261 3.13375 D35 3.12571 0.00003 0.00000 -0.00646 -0.00647 3.11924 D36 -0.00131 0.00002 0.00000 -0.00166 -0.00167 -0.00298 D37 -0.90203 0.00071 0.00000 0.03227 0.03266 -0.86937 D38 1.00028 0.00036 0.00000 0.02608 0.02615 1.02643 D39 -2.67526 0.00072 0.00000 -0.01147 -0.01225 -2.68752 D40 -1.36931 0.00075 0.00000 0.03028 0.03096 -1.33835 D41 -3.08601 0.00012 0.00000 0.03174 0.03238 -3.05363 D42 -1.18370 -0.00023 0.00000 0.02556 0.02587 -1.15783 D43 1.42395 0.00013 0.00000 -0.01199 -0.01254 1.41141 D44 2.72990 0.00016 0.00000 0.02976 0.03067 2.76057 D45 0.90197 -0.00073 0.00000 -0.03211 -0.03236 0.86962 D46 -0.99580 -0.00036 0.00000 -0.03362 -0.03339 -1.02919 D47 2.67594 -0.00075 0.00000 0.01064 0.01157 2.68751 D48 1.37064 -0.00078 0.00000 -0.03161 -0.03195 1.33869 D49 3.08613 -0.00012 0.00000 -0.03203 -0.03276 3.05337 D50 1.18836 0.00025 0.00000 -0.03354 -0.03380 1.15457 D51 -1.42309 -0.00015 0.00000 0.01072 0.01117 -1.41192 D52 -2.72839 -0.00018 0.00000 -0.03153 -0.03235 -2.76074 Item Value Threshold Converged? Maximum Force 0.005331 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.193269 0.001800 NO RMS Displacement 0.039798 0.001200 NO Predicted change in Energy= 1.333870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299752 0.446445 0.006557 2 6 0 -0.303180 1.904744 0.021683 3 6 0 -1.445430 2.580117 0.623194 4 6 0 -2.492315 1.882688 1.127000 5 6 0 -2.489164 0.434809 1.111261 6 6 0 -1.439083 -0.246883 0.592746 7 6 0 0.849602 -0.224737 -0.338657 8 6 0 0.842165 2.588883 -0.310725 9 1 0 -1.429959 3.669828 0.634400 10 1 0 -3.357759 2.384147 1.559062 11 1 0 -3.352493 -0.079704 1.532037 12 1 0 -1.418808 -1.336503 0.580289 13 16 0 2.172955 1.171970 0.996874 14 8 0 1.792818 1.159813 2.370634 15 8 0 3.492928 1.180525 0.454890 16 1 0 1.521595 2.290875 -1.103877 17 1 0 0.965390 3.634267 -0.050400 18 1 0 1.527238 0.092761 -1.125793 19 1 0 0.977374 -1.274933 -0.100541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458382 0.000000 3 C 2.499075 1.456941 0.000000 4 C 2.850530 2.452453 1.355063 0.000000 5 C 2.452353 2.850687 2.435146 1.447969 0.000000 6 C 1.456845 2.499178 2.827171 2.435118 1.355076 7 C 1.375017 2.448151 3.749604 4.214000 3.699273 8 C 2.448404 1.374902 2.470905 3.699259 4.214242 9 H 3.473004 2.181874 1.089879 2.136614 3.437246 10 H 3.939082 3.453088 2.138050 1.089556 2.180573 11 H 3.452991 3.939227 3.396694 2.180583 1.089546 12 H 2.181824 3.473089 3.916945 3.437223 2.136619 13 S 2.760687 2.760290 3.900670 4.720890 4.721424 14 O 3.236758 3.235073 3.944244 4.520126 4.521839 15 O 3.888997 3.888778 5.135617 6.063654 6.064021 16 H 2.819980 2.178482 3.445239 4.610303 4.943481 17 H 3.430166 2.146093 2.716066 4.050929 4.849736 18 H 2.178348 2.819648 4.252370 4.943250 4.610086 19 H 2.146081 3.430030 4.610334 4.849348 4.050750 6 7 8 9 10 6 C 0.000000 7 C 2.471049 0.000000 8 C 3.749923 2.813769 0.000000 9 H 3.916943 4.616370 2.687797 0.000000 10 H 3.396675 5.301839 4.601889 2.494873 0.000000 11 H 2.138072 4.601970 5.302101 4.308233 2.464004 12 H 1.089879 2.688153 4.616769 5.006635 4.308220 13 S 3.901703 2.342156 2.342747 4.399054 5.689836 14 O 3.947767 3.185419 3.183657 4.438578 5.355940 15 O 5.136267 3.097039 3.097771 5.519391 7.042714 16 H 4.252571 2.713935 1.086059 3.692531 5.559500 17 H 4.610689 3.871487 1.084334 2.491569 4.779413 18 H 3.444967 1.086084 2.713722 4.963739 6.026781 19 H 2.716027 1.084405 3.871890 5.548518 5.910713 11 12 13 14 15 11 H 0.000000 12 H 2.494896 0.000000 13 S 5.690664 4.400766 0.000000 14 O 5.358533 4.444263 1.425437 0.000000 15 O 7.043310 5.520535 1.426937 2.561422 0.000000 16 H 6.026974 4.963895 2.467665 3.664026 2.747505 17 H 5.911159 5.548939 2.935627 3.559349 3.558738 18 H 5.559278 3.692248 2.467257 3.665261 2.746948 19 H 4.779292 2.491789 2.936165 3.563656 3.558903 16 17 18 19 16 H 0.000000 17 H 1.795516 0.000000 18 H 2.198231 3.743582 0.000000 19 H 3.744041 4.909471 1.795571 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 -0.657814 -0.730431 -0.643656 2 6 0 -0.657252 0.727949 -0.645876 3 6 0 -1.802739 1.413537 -0.062346 4 6 0 -2.855900 0.725005 0.440615 5 6 0 -2.856705 -0.722962 0.442097 6 6 0 -1.804118 -1.413632 -0.059170 7 6 0 0.492575 -1.408800 -0.970904 8 6 0 0.492847 1.404963 -0.976448 9 1 0 -1.784287 2.503258 -0.063946 10 1 0 -3.723621 1.233923 0.859178 11 1 0 -3.725083 -1.230080 0.861456 12 1 0 -1.786814 -2.503374 -0.058512 13 16 0 1.808293 0.000089 0.359364 14 8 0 1.416279 0.005313 1.729827 15 8 0 3.132913 -0.001398 -0.171226 16 1 0 1.178253 1.095691 -1.760088 17 1 0 0.616774 2.453031 -0.727496 18 1 0 1.177874 -1.102536 -1.755854 19 1 0 0.615320 -2.456432 -0.719238 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0254389 0.7019286 0.6541122 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 337.9727745842 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_pm6TScalc_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.006572 0.000788 0.000891 Ang= 0.77 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) = 0.386758254172E-02 A.U. after 17 cycles NFock= 16 Conv=0.85D-08 -V/T= 1.0001 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 -0.004023566 0.003308172 0.001897482 2 6 -0.004160569 -0.003344530 0.001831294 3 6 0.001396960 -0.000067023 -0.001193016 4 6 -0.000746923 -0.001598451 0.000284365 5 6 -0.000746825 0.001588044 0.000311857 6 6 0.001376848 0.000090077 -0.001150410 7 6 0.005832552 -0.000578971 0.001154171 8 6 0.005994560 0.000521751 0.001270691 9 1 0.000023088 -0.000030468 0.000027798 10 1 0.000043033 -0.000026363 0.000027351 11 1 0.000040991 0.000025603 0.000027180 12 1 0.000025100 0.000031205 0.000028432 13 16 -0.003438416 0.000062255 -0.002007862 14 8 0.000294213 -0.000032626 -0.000448213 15 8 -0.000525029 -0.000014221 -0.000030986 16 1 -0.000515785 0.000213775 -0.000853608 17 1 -0.000219384 0.000176099 -0.000192860 18 1 -0.000473809 -0.000199344 -0.000827883 19 1 -0.000177037 -0.000124986 -0.000155782 ------------------------------------------------------------------- Cartesian Forces: Max 0.005994560 RMS 0.001715155 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003931236 RMS 0.000714851 Search for a saddle point. Step number 2 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.02990 0.00456 0.00544 0.00663 0.00807 Eigenvalues --- 0.00838 0.01042 0.01237 0.01562 0.01583 Eigenvalues --- 0.01711 0.01946 0.02046 0.02222 0.02293 Eigenvalues --- 0.02543 0.02864 0.03009 0.03132 0.03458 Eigenvalues --- 0.03491 0.04200 0.06431 0.07865 0.09999 Eigenvalues --- 0.10366 0.10909 0.11039 0.11058 0.11349 Eigenvalues --- 0.14728 0.14816 0.15981 0.22877 0.23496 Eigenvalues --- 0.25871 0.26178 0.27011 0.27115 0.27490 Eigenvalues --- 0.27969 0.30087 0.37018 0.38497 0.42099 Eigenvalues --- 0.50051 0.52712 0.58164 0.62279 0.64733 Eigenvalues --- 0.70977 Eigenvectors required to have negative eigenvalues: R16 R13 D20 D10 D23 1 -0.52157 -0.51621 0.30361 -0.30283 0.24853 D13 R21 R22 A29 R1 1 -0.24768 -0.11469 -0.11320 0.10747 -0.07975 RFO step: Lambda0=6.098275877D-04 Lambda=-2.44075038D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01349660 RMS(Int)= 0.00019092 Iteration 2 RMS(Cart)= 0.00020975 RMS(Int)= 0.00007350 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75594 -0.00201 0.00000 0.00405 0.00397 2.75991 R2 2.75304 -0.00103 0.00000 0.00143 0.00142 2.75446 R3 2.59841 0.00388 0.00000 -0.00242 -0.00246 2.59595 R4 2.75322 -0.00106 0.00000 0.00128 0.00127 2.75449 R5 2.59819 0.00393 0.00000 -0.00233 -0.00236 2.59583 R6 2.56070 0.00079 0.00000 -0.00061 -0.00060 2.56010 R7 2.05957 -0.00003 0.00000 0.00006 0.00006 2.05963 R8 2.73626 -0.00138 0.00000 0.00028 0.00029 2.73656 R9 2.05896 -0.00004 0.00000 -0.00004 -0.00004 2.05892 R10 2.56072 0.00079 0.00000 -0.00062 -0.00062 2.56011 R11 2.05894 -0.00003 0.00000 -0.00003 -0.00003 2.05892 R12 2.05957 -0.00003 0.00000 0.00006 0.00006 2.05964 R13 4.42603 -0.00214 0.00000 0.06273 0.06272 4.48876 R14 2.05240 0.00008 0.00000 -0.00052 -0.00050 2.05190 R15 2.04923 0.00007 0.00000 -0.00084 -0.00084 2.04839 R16 4.42715 -0.00215 0.00000 0.06344 0.06344 4.49059 R17 2.05235 0.00007 0.00000 -0.00054 -0.00051 2.05184 R18 2.04910 0.00010 0.00000 -0.00072 -0.00072 2.04838 R19 2.69369 -0.00051 0.00000 -0.00367 -0.00367 2.69001 R20 2.69652 -0.00047 0.00000 -0.00291 -0.00291 2.69361 R21 4.66321 0.00003 0.00000 0.02972 0.02975 4.69296 R22 4.66244 0.00002 0.00000 0.03015 0.03018 4.69262 A1 2.05994 0.00022 0.00000 -0.00123 -0.00121 2.05873 A2 2.08595 -0.00013 0.00000 0.00718 0.00696 2.09290 A3 2.12048 -0.00009 0.00000 -0.00287 -0.00281 2.11768 A4 2.05969 0.00025 0.00000 -0.00100 -0.00098 2.05871 A5 2.08644 -0.00018 0.00000 0.00671 0.00650 2.09295 A6 2.12030 -0.00008 0.00000 -0.00270 -0.00264 2.11766 A7 2.11837 0.00004 0.00000 0.00108 0.00106 2.11943 A8 2.04497 -0.00003 0.00000 -0.00076 -0.00075 2.04422 A9 2.11970 -0.00001 0.00000 -0.00029 -0.00028 2.11941 A10 2.10474 -0.00029 0.00000 0.00003 0.00002 2.10476 A11 2.12259 0.00015 0.00000 0.00025 0.00025 2.12285 A12 2.05584 0.00013 0.00000 -0.00028 -0.00028 2.05557 A13 2.10468 -0.00028 0.00000 0.00009 0.00008 2.10476 A14 2.05587 0.00013 0.00000 -0.00031 -0.00030 2.05557 A15 2.12262 0.00015 0.00000 0.00022 0.00022 2.12284 A16 2.11833 0.00005 0.00000 0.00111 0.00109 2.11942 A17 2.04502 -0.00003 0.00000 -0.00081 -0.00080 2.04422 A18 2.11968 -0.00001 0.00000 -0.00028 -0.00027 2.11941 A19 1.60885 -0.00064 0.00000 -0.01802 -0.01796 1.59089 A20 2.16614 -0.00057 0.00000 0.00118 0.00098 2.16712 A21 2.11307 -0.00005 0.00000 0.00257 0.00263 2.11571 A22 1.96680 0.00046 0.00000 0.01369 0.01364 1.98044 A23 1.94845 0.00033 0.00000 0.00315 0.00307 1.95152 A24 1.60812 -0.00063 0.00000 -0.01760 -0.01754 1.59058 A25 2.16660 -0.00060 0.00000 0.00083 0.00065 2.16724 A26 2.11337 -0.00007 0.00000 0.00224 0.00231 2.11568 A27 1.96550 0.00050 0.00000 0.01563 0.01557 1.98107 A28 1.94849 0.00036 0.00000 0.00313 0.00307 1.95155 A29 1.28851 0.00105 0.00000 -0.01205 -0.01218 1.27633 A30 1.97553 0.00006 0.00000 0.01007 0.01008 1.98562 A31 1.88563 -0.00045 0.00000 -0.02247 -0.02261 1.86301 A32 1.19805 0.00047 0.00000 -0.01412 -0.01406 1.18399 A33 1.97315 0.00009 0.00000 0.01371 0.01370 1.98684 A34 1.88582 -0.00045 0.00000 -0.02257 -0.02271 1.86311 A35 1.19791 0.00048 0.00000 -0.01409 -0.01403 1.18388 A36 2.23039 0.00009 0.00000 0.01781 0.01784 2.24823 A37 2.42481 0.00018 0.00000 0.00984 0.00981 2.43461 A38 2.42740 0.00015 0.00000 0.00605 0.00604 2.43344 A39 1.48881 -0.00030 0.00000 -0.02131 -0.02143 1.46738 A40 1.48865 -0.00031 0.00000 -0.02125 -0.02137 1.46728 A41 0.92334 0.00007 0.00000 -0.01319 -0.01299 0.91035 D1 0.00088 -0.00001 0.00000 -0.00099 -0.00099 -0.00010 D2 2.94981 -0.00002 0.00000 0.01583 0.01591 2.96572 D3 -2.94773 0.00000 0.00000 -0.01811 -0.01819 -2.96592 D4 0.00120 -0.00001 0.00000 -0.00129 -0.00129 -0.00009 D5 0.02595 0.00001 0.00000 -0.00084 -0.00082 0.02513 D6 -3.13422 0.00003 0.00000 0.00072 0.00073 -3.13349 D7 2.97054 0.00000 0.00000 0.01781 0.01777 2.98832 D8 -0.18963 0.00002 0.00000 0.01937 0.01933 -0.17030 D9 0.77766 -0.00005 0.00000 0.01947 0.01953 0.79720 D10 -0.68139 -0.00083 0.00000 0.04800 0.04807 -0.63332 D11 2.84185 0.00004 0.00000 0.02447 0.02453 2.86638 D12 -2.16406 -0.00008 0.00000 0.00150 0.00150 -2.16255 D13 2.66008 -0.00087 0.00000 0.03003 0.03004 2.69012 D14 -0.09987 0.00001 0.00000 0.00650 0.00651 -0.09337 D15 -0.02717 0.00000 0.00000 0.00221 0.00219 -0.02498 D16 3.13309 -0.00003 0.00000 0.00056 0.00054 3.13363 D17 -2.97216 0.00002 0.00000 -0.01605 -0.01602 -2.98818 D18 0.18809 -0.00001 0.00000 -0.01770 -0.01767 0.17042 D19 -0.77890 0.00006 0.00000 -0.01770 -0.01776 -0.79666 D20 0.67951 0.00087 0.00000 -0.04662 -0.04668 0.63283 D21 -2.84107 -0.00008 0.00000 -0.02525 -0.02531 -2.86638 D22 2.16315 0.00009 0.00000 -0.00003 -0.00004 2.16310 D23 -2.66163 0.00089 0.00000 -0.02895 -0.02896 -2.69060 D24 0.10097 -0.00006 0.00000 -0.00758 -0.00759 0.09338 D25 0.02726 0.00000 0.00000 -0.00157 -0.00156 0.02570 D26 -3.11918 -0.00004 0.00000 -0.00176 -0.00176 -3.12094 D27 -3.13380 0.00003 0.00000 0.00014 0.00016 -3.13364 D28 0.00295 -0.00001 0.00000 -0.00005 -0.00004 0.00291 D29 0.00029 0.00000 0.00000 -0.00031 -0.00031 -0.00002 D30 3.13720 -0.00003 0.00000 -0.00047 -0.00048 3.13673 D31 -3.13664 0.00003 0.00000 -0.00013 -0.00012 -3.13676 D32 0.00027 0.00000 0.00000 -0.00028 -0.00028 -0.00002 D33 -0.02722 0.00000 0.00000 0.00151 0.00150 -0.02572 D34 3.13375 -0.00002 0.00000 -0.00010 -0.00012 3.13363 D35 3.11924 0.00003 0.00000 0.00167 0.00167 3.12091 D36 -0.00298 0.00001 0.00000 0.00006 0.00005 -0.00293 D37 -0.86937 -0.00050 0.00000 -0.01244 -0.01234 -0.88171 D38 1.02643 -0.00004 0.00000 -0.00326 -0.00326 1.02317 D39 -2.68752 -0.00040 0.00000 0.01009 0.00989 -2.67763 D40 -1.33835 -0.00033 0.00000 -0.00980 -0.00975 -1.34810 D41 -3.05363 -0.00026 0.00000 -0.01033 -0.01018 -3.06381 D42 -1.15783 0.00020 0.00000 -0.00115 -0.00110 -1.15893 D43 1.41141 -0.00016 0.00000 0.01220 0.01205 1.42346 D44 2.76057 -0.00009 0.00000 -0.00769 -0.00759 2.75298 D45 0.86962 0.00050 0.00000 0.01216 0.01206 0.88168 D46 -1.02919 0.00008 0.00000 0.00754 0.00755 -1.02164 D47 2.68751 0.00039 0.00000 -0.01025 -0.01004 2.67747 D48 1.33869 0.00034 0.00000 0.00951 0.00947 1.34816 D49 3.05337 0.00025 0.00000 0.01057 0.01041 3.06379 D50 1.15457 -0.00017 0.00000 0.00594 0.00590 1.16047 D51 -1.41192 0.00014 0.00000 -0.01184 -0.01169 -1.42361 D52 -2.76074 0.00009 0.00000 0.00792 0.00782 -2.75292 Item Value Threshold Converged? Maximum Force 0.003931 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.064276 0.001800 NO RMS Displacement 0.013512 0.001200 NO Predicted change in Energy= 1.882067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.294581 0.445753 0.009998 2 6 0 -0.298397 1.906155 0.024887 3 6 0 -1.443256 2.580402 0.624326 4 6 0 -2.489740 1.882984 1.128125 5 6 0 -2.485908 0.434939 1.113431 6 6 0 -1.435782 -0.246567 0.595613 7 6 0 0.843816 -0.232705 -0.351721 8 6 0 0.836374 2.597806 -0.322734 9 1 0 -1.428534 3.670162 0.635029 10 1 0 -3.355604 2.384067 1.559723 11 1 0 -3.349076 -0.079377 1.534738 12 1 0 -1.415289 -1.336227 0.584211 13 16 0 2.175781 1.171291 1.025573 14 8 0 1.797473 1.154706 2.397776 15 8 0 3.483927 1.180275 0.459505 16 1 0 1.528462 2.283846 -1.098223 17 1 0 0.948788 3.649164 -0.084051 18 1 0 1.533841 0.100549 -1.121016 19 1 0 0.961826 -1.288110 -0.134555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.460483 0.000000 3 C 2.500716 1.457614 0.000000 4 C 2.852116 2.453499 1.354745 0.000000 5 C 2.453486 2.852124 2.435027 1.448124 0.000000 6 C 1.457598 2.500717 2.827125 2.435032 1.354751 7 C 1.373716 2.453815 3.754590 4.216478 3.698578 8 C 2.453793 1.373655 2.468591 3.698514 4.216411 9 H 3.474669 2.182018 1.089911 2.136190 3.437088 10 H 3.940631 3.454075 2.137894 1.089532 2.180515 11 H 3.454061 3.940639 3.396385 2.180517 1.089532 12 H 2.182008 3.474670 3.916934 3.437092 2.136194 13 S 2.767758 2.768205 3.904360 4.720605 4.720305 14 O 3.252812 3.253913 3.959806 4.530188 4.529344 15 O 3.875396 3.875793 5.124905 6.051905 6.051617 16 H 2.816065 2.177484 3.447641 4.611211 4.942169 17 H 3.437535 2.146023 2.714024 4.051203 4.854105 18 H 2.177495 2.816098 4.249589 4.942158 4.611177 19 H 2.146097 3.437574 4.617977 4.854225 4.051325 6 7 8 9 10 6 C 0.000000 7 C 2.468644 0.000000 8 C 3.754533 2.830670 0.000000 9 H 3.916933 4.622729 2.682735 0.000000 10 H 3.396389 5.304361 4.600219 2.494533 0.000000 11 H 2.137896 4.600281 5.304292 4.307784 2.463580 12 H 1.089912 2.682776 4.622678 5.006664 4.307787 13 S 3.903662 2.375348 2.376318 4.403177 5.687914 14 O 3.957941 3.223989 3.226054 4.454427 5.363568 15 O 5.124250 3.102384 3.103357 5.510229 7.031271 16 H 4.249566 2.712754 1.085789 3.697277 5.561368 17 H 4.617882 3.892502 1.083955 2.483784 4.778102 18 H 3.447603 1.085821 2.712933 4.959990 6.025570 19 H 2.714126 1.083959 3.892492 5.557926 5.915713 11 12 13 14 15 11 H 0.000000 12 H 2.494535 0.000000 13 S 5.687484 4.402071 0.000000 14 O 5.362347 4.451472 1.423494 0.000000 15 O 7.030845 5.509142 1.425397 2.569372 0.000000 16 H 6.025586 4.959957 2.483407 3.683658 2.732806 17 H 5.915584 5.557837 2.979367 3.619676 3.580194 18 H 5.561320 3.697228 2.483228 3.682750 2.732524 19 H 4.778226 2.483871 2.977959 3.616401 3.578663 16 17 18 19 16 H 0.000000 17 H 1.796847 0.000000 18 H 2.183423 3.743027 0.000000 19 H 3.742807 4.937549 1.796853 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 -0.655657 -0.729303 -0.646249 2 6 0 -0.656145 0.731179 -0.644706 3 6 0 -1.802107 1.413488 -0.056602 4 6 0 -2.852454 0.723093 0.448828 5 6 0 -2.851922 -0.725031 0.447367 6 6 0 -1.801076 -1.413636 -0.059480 7 6 0 0.482768 -1.413636 -0.996636 8 6 0 0.481776 1.417032 -0.993517 9 1 0 -1.784900 2.503263 -0.055779 10 1 0 -3.719075 1.230074 0.871936 11 1 0 -3.718162 -1.233504 0.869463 12 1 0 -1.783064 -2.503398 -0.060844 13 16 0 1.811813 -0.000159 0.373765 14 8 0 1.427326 -0.003343 1.744347 15 8 0 3.122497 0.000665 -0.186470 16 1 0 1.176597 1.094420 -1.762986 17 1 0 0.595564 2.470267 -0.763935 18 1 0 1.177004 -1.089001 -1.765829 19 1 0 0.597350 -2.467279 -0.769319 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9988531 0.7006588 0.6546054 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 337.6157902546 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_pm6TScalc_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001569 -0.000948 -0.000153 Ang= -0.21 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) = 0.398887666978E-02 A.U. after 17 cycles NFock= 16 Conv=0.22D-08 -V/T= 1.0001 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 0.000812323 -0.000698500 -0.000359622 2 6 0.000795984 0.000691447 -0.000331588 3 6 -0.000302368 0.000029875 0.000259204 4 6 0.000148457 0.000339641 -0.000054414 5 6 0.000151875 -0.000337690 -0.000061717 6 6 -0.000301482 -0.000036080 0.000255833 7 6 -0.001385333 -0.000013712 -0.000455565 8 6 -0.001373256 0.000030268 -0.000452610 9 1 -0.000001970 0.000005715 -0.000002133 10 1 -0.000009212 0.000003870 -0.000004709 11 1 -0.000009157 -0.000004026 -0.000004200 12 1 -0.000001565 -0.000005874 -0.000001717 13 16 0.000980512 -0.000017137 0.000591747 14 8 -0.000109349 0.000012870 0.000074769 15 8 0.000133004 0.000006753 0.000018102 16 1 0.000180740 -0.000082568 0.000242212 17 1 0.000062790 -0.000033593 0.000021706 18 1 0.000173525 0.000076436 0.000244399 19 1 0.000054482 0.000032305 0.000020301 ------------------------------------------------------------------- Cartesian Forces: Max 0.001385333 RMS 0.000394422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000743950 RMS 0.000160625 Search for a saddle point. Step number 3 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.04023 0.00457 0.00544 0.00681 0.00816 Eigenvalues --- 0.00837 0.01042 0.01238 0.01543 0.01576 Eigenvalues --- 0.01725 0.01946 0.02176 0.02222 0.02296 Eigenvalues --- 0.02543 0.02864 0.03027 0.03173 0.03460 Eigenvalues --- 0.03512 0.04282 0.06441 0.07888 0.10085 Eigenvalues --- 0.10368 0.10910 0.11040 0.11059 0.11359 Eigenvalues --- 0.14728 0.14818 0.15995 0.22887 0.23504 Eigenvalues --- 0.25873 0.26179 0.27015 0.27117 0.27491 Eigenvalues --- 0.27969 0.30094 0.37043 0.38499 0.42099 Eigenvalues --- 0.50051 0.52712 0.58174 0.62286 0.64734 Eigenvalues --- 0.70978 Eigenvectors required to have negative eigenvalues: R16 R13 D10 D20 D13 1 -0.52390 -0.52246 -0.30054 0.29977 -0.24487 D23 R22 R21 A29 R3 1 0.24432 -0.11223 -0.11210 0.11184 0.08599 RFO step: Lambda0=3.539077356D-05 Lambda=-1.17528532D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00285405 RMS(Int)= 0.00000857 Iteration 2 RMS(Cart)= 0.00000879 RMS(Int)= 0.00000367 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75991 0.00045 0.00000 -0.00110 -0.00110 2.75881 R2 2.75446 0.00024 0.00000 -0.00050 -0.00050 2.75396 R3 2.59595 -0.00074 0.00000 0.00099 0.00098 2.59693 R4 2.75449 0.00024 0.00000 -0.00052 -0.00052 2.75397 R5 2.59583 -0.00072 0.00000 0.00107 0.00107 2.59690 R6 2.56010 -0.00015 0.00000 0.00028 0.00028 2.56038 R7 2.05963 0.00001 0.00000 -0.00003 -0.00003 2.05960 R8 2.73656 0.00030 0.00000 -0.00024 -0.00024 2.73632 R9 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R10 2.56011 -0.00015 0.00000 0.00027 0.00027 2.56038 R11 2.05892 0.00001 0.00000 0.00000 0.00000 2.05892 R12 2.05964 0.00001 0.00000 -0.00003 -0.00003 2.05960 R13 4.48876 0.00062 0.00000 -0.01302 -0.01302 4.47574 R14 2.05190 0.00000 0.00000 0.00013 0.00013 2.05203 R15 2.04839 -0.00002 0.00000 0.00009 0.00009 2.04848 R16 4.49059 0.00061 0.00000 -0.01458 -0.01458 4.47601 R17 2.05184 0.00001 0.00000 0.00017 0.00017 2.05202 R18 2.04838 -0.00002 0.00000 0.00009 0.00009 2.04847 R19 2.69001 0.00010 0.00000 0.00077 0.00077 2.69078 R20 2.69361 0.00011 0.00000 0.00056 0.00056 2.69417 R21 4.69296 -0.00002 0.00000 -0.00728 -0.00728 4.68568 R22 4.69262 -0.00002 0.00000 -0.00695 -0.00695 4.68567 A1 2.05873 -0.00005 0.00000 0.00033 0.00033 2.05907 A2 2.09290 0.00002 0.00000 -0.00158 -0.00159 2.09131 A3 2.11768 0.00003 0.00000 0.00074 0.00075 2.11842 A4 2.05871 -0.00005 0.00000 0.00034 0.00034 2.05905 A5 2.09295 0.00002 0.00000 -0.00160 -0.00160 2.09134 A6 2.11766 0.00003 0.00000 0.00075 0.00075 2.11841 A7 2.11943 -0.00001 0.00000 -0.00034 -0.00034 2.11908 A8 2.04422 0.00001 0.00000 0.00027 0.00027 2.04449 A9 2.11941 0.00001 0.00000 0.00007 0.00007 2.11948 A10 2.10476 0.00006 0.00000 0.00000 0.00000 2.10476 A11 2.12285 -0.00003 0.00000 -0.00010 -0.00010 2.12274 A12 2.05557 -0.00003 0.00000 0.00010 0.00010 2.05567 A13 2.10476 0.00006 0.00000 0.00000 0.00000 2.10476 A14 2.05557 -0.00003 0.00000 0.00010 0.00010 2.05567 A15 2.12284 -0.00003 0.00000 -0.00010 -0.00010 2.12274 A16 2.11942 -0.00001 0.00000 -0.00034 -0.00034 2.11908 A17 2.04422 0.00001 0.00000 0.00027 0.00027 2.04450 A18 2.11941 0.00001 0.00000 0.00007 0.00007 2.11948 A19 1.59089 0.00017 0.00000 0.00333 0.00333 1.59422 A20 2.16712 0.00016 0.00000 -0.00021 -0.00022 2.16690 A21 2.11571 0.00000 0.00000 -0.00049 -0.00049 2.11521 A22 1.98044 -0.00011 0.00000 -0.00233 -0.00234 1.97811 A23 1.95152 -0.00008 0.00000 -0.00055 -0.00055 1.95097 A24 1.59058 0.00017 0.00000 0.00358 0.00358 1.59416 A25 2.16724 0.00016 0.00000 -0.00029 -0.00029 2.16695 A26 2.11568 0.00001 0.00000 -0.00046 -0.00046 2.11522 A27 1.98107 -0.00012 0.00000 -0.00292 -0.00292 1.97814 A28 1.95155 -0.00008 0.00000 -0.00058 -0.00059 1.95097 A29 1.27633 -0.00026 0.00000 0.00256 0.00255 1.27888 A30 1.98562 -0.00003 0.00000 -0.00299 -0.00299 1.98263 A31 1.86301 0.00012 0.00000 0.00603 0.00602 1.86903 A32 1.18399 -0.00011 0.00000 0.00258 0.00258 1.18657 A33 1.98684 -0.00004 0.00000 -0.00438 -0.00438 1.98246 A34 1.86311 0.00011 0.00000 0.00595 0.00594 1.86905 A35 1.18388 -0.00011 0.00000 0.00266 0.00267 1.18654 A36 2.24823 -0.00001 0.00000 -0.00371 -0.00370 2.24452 A37 2.43461 -0.00006 0.00000 -0.00339 -0.00339 2.43123 A38 2.43344 -0.00005 0.00000 -0.00202 -0.00202 2.43141 A39 1.46738 0.00007 0.00000 0.00590 0.00589 1.47328 A40 1.46728 0.00008 0.00000 0.00599 0.00598 1.47326 A41 0.91035 -0.00001 0.00000 0.00209 0.00210 0.91245 D1 -0.00010 0.00000 0.00000 0.00011 0.00011 0.00001 D2 2.96572 0.00001 0.00000 -0.00299 -0.00299 2.96273 D3 -2.96592 -0.00001 0.00000 0.00322 0.00322 -2.96270 D4 -0.00009 0.00000 0.00000 0.00012 0.00012 0.00002 D5 0.02513 -0.00001 0.00000 0.00020 0.00020 0.02533 D6 -3.13349 -0.00001 0.00000 0.00006 0.00006 -3.13342 D7 2.98832 0.00001 0.00000 -0.00321 -0.00321 2.98511 D8 -0.17030 0.00000 0.00000 -0.00334 -0.00334 -0.17364 D9 0.79720 0.00001 0.00000 -0.00382 -0.00381 0.79338 D10 -0.63332 0.00026 0.00000 -0.00905 -0.00905 -0.64237 D11 2.86638 0.00000 0.00000 -0.00451 -0.00450 2.86188 D12 -2.16255 0.00000 0.00000 -0.00055 -0.00055 -2.16310 D13 2.69012 0.00026 0.00000 -0.00578 -0.00578 2.68434 D14 -0.09337 -0.00001 0.00000 -0.00124 -0.00124 -0.09460 D15 -0.02498 0.00001 0.00000 -0.00035 -0.00036 -0.02533 D16 3.13363 0.00001 0.00000 -0.00021 -0.00021 3.13342 D17 -2.98818 -0.00001 0.00000 0.00305 0.00305 -2.98514 D18 0.17042 -0.00001 0.00000 0.00319 0.00319 0.17361 D19 -0.79666 -0.00001 0.00000 0.00331 0.00331 -0.79335 D20 0.63283 -0.00027 0.00000 0.00939 0.00938 0.64221 D21 -2.86638 0.00000 0.00000 0.00453 0.00453 -2.86185 D22 2.16310 -0.00001 0.00000 0.00005 0.00005 2.16315 D23 -2.69060 -0.00026 0.00000 0.00612 0.00612 -2.68448 D24 0.09338 0.00001 0.00000 0.00127 0.00127 0.09465 D25 0.02570 0.00000 0.00000 0.00029 0.00029 0.02599 D26 -3.12094 0.00000 0.00000 0.00025 0.00025 -3.12069 D27 -3.13364 -0.00001 0.00000 0.00014 0.00014 -3.13350 D28 0.00291 0.00000 0.00000 0.00010 0.00010 0.00301 D29 -0.00002 0.00000 0.00000 0.00003 0.00003 0.00001 D30 3.13673 0.00001 0.00000 -0.00002 -0.00002 3.13670 D31 -3.13676 -0.00001 0.00000 0.00007 0.00007 -3.13669 D32 -0.00002 0.00000 0.00000 0.00002 0.00002 0.00001 D33 -0.02572 0.00000 0.00000 -0.00027 -0.00027 -0.02599 D34 3.13363 0.00001 0.00000 -0.00013 -0.00013 3.13350 D35 3.12091 0.00000 0.00000 -0.00022 -0.00022 3.12069 D36 -0.00293 0.00000 0.00000 -0.00008 -0.00008 -0.00301 D37 -0.88171 0.00011 0.00000 0.00198 0.00199 -0.87972 D38 1.02317 -0.00002 0.00000 -0.00144 -0.00143 1.02174 D39 -2.67763 0.00009 0.00000 -0.00355 -0.00356 -2.68118 D40 -1.34810 0.00007 0.00000 0.00135 0.00135 -1.34675 D41 -3.06381 0.00006 0.00000 0.00150 0.00150 -3.06230 D42 -1.15893 -0.00007 0.00000 -0.00192 -0.00192 -1.16084 D43 1.42346 0.00003 0.00000 -0.00403 -0.00404 1.41942 D44 2.75298 0.00001 0.00000 0.00087 0.00087 2.75386 D45 0.88168 -0.00012 0.00000 -0.00195 -0.00196 0.87972 D46 -1.02164 0.00000 0.00000 -0.00031 -0.00031 -1.02195 D47 2.67747 -0.00008 0.00000 0.00368 0.00369 2.68116 D48 1.34816 -0.00007 0.00000 -0.00140 -0.00140 1.34676 D49 3.06379 -0.00006 0.00000 -0.00149 -0.00150 3.06229 D50 1.16047 0.00006 0.00000 0.00015 0.00015 1.16062 D51 -1.42361 -0.00002 0.00000 0.00414 0.00415 -1.41946 D52 -2.75292 -0.00001 0.00000 -0.00093 -0.00094 -2.75386 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.012612 0.001800 NO RMS Displacement 0.002854 0.001200 NO Predicted change in Energy= 1.183434D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295730 0.445881 0.009509 2 6 0 -0.299392 1.905698 0.024571 3 6 0 -1.443514 2.580295 0.624354 4 6 0 -2.490156 1.882851 1.128185 5 6 0 -2.486521 0.434934 1.113236 6 6 0 -1.436412 -0.246694 0.595172 7 6 0 0.845053 -0.231037 -0.349548 8 6 0 0.837920 2.595622 -0.320398 9 1 0 -1.428523 3.670030 0.635336 10 1 0 -3.355848 2.384075 1.559968 11 1 0 -3.349665 -0.079438 1.534530 12 1 0 -1.415947 -1.336334 0.583654 13 16 0 2.174986 1.171573 1.019232 14 8 0 1.793876 1.156617 2.391102 15 8 0 3.486587 1.180601 0.460468 16 1 0 1.527033 2.284359 -1.099741 17 1 0 0.952743 3.645890 -0.077871 18 1 0 1.532467 0.099693 -1.122358 19 1 0 0.965163 -1.285505 -0.128767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457338 0.000000 4 C 2.851635 2.453148 1.354893 0.000000 5 C 2.453141 2.851644 2.435045 1.447998 0.000000 6 C 1.457332 2.500238 2.827148 2.435044 1.354894 7 C 1.374236 2.452622 3.753613 4.216140 3.699005 8 C 2.452629 1.374219 2.469358 3.698990 4.216134 9 H 3.474193 2.181934 1.089894 2.136346 3.437091 10 H 3.940158 3.453725 2.137966 1.089534 2.180469 11 H 3.453718 3.940166 3.396470 2.180470 1.089534 12 H 2.181931 3.474197 3.916938 3.437091 2.136347 13 S 2.765973 2.766014 3.903071 4.720311 4.720288 14 O 3.247089 3.247054 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127562 6.054788 6.054762 16 H 2.816541 2.177910 3.447351 4.611146 4.942293 17 H 3.436041 2.146300 2.714896 4.051719 4.853608 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436042 4.616635 4.853621 4.051741 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684128 0.000000 10 H 3.396470 5.304020 4.600893 2.494637 0.000000 11 H 2.137968 4.600912 5.304015 4.307882 2.463651 12 H 1.089894 2.684151 4.621419 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687942 14 O 3.953404 3.215123 3.215093 4.447900 5.358833 15 O 5.127497 3.102669 3.102817 5.512362 7.033929 16 H 4.249819 2.712030 1.085881 3.696740 5.561162 17 H 4.616628 3.887926 1.084004 2.485895 4.778980 18 H 3.447337 1.085890 2.712047 4.960268 6.025686 19 H 2.714917 1.084007 3.887938 5.556160 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687911 4.401605 0.000000 14 O 5.358877 4.447993 1.423902 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025704 4.960280 2.479553 3.678178 2.737222 17 H 5.915118 5.556156 2.969807 3.605525 3.576006 18 H 5.561147 3.696728 2.479549 3.678291 2.737204 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741998 0.000000 19 H 3.741980 4.931673 1.796616 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 -0.656028 -0.729954 -0.645180 2 6 0 -0.656051 0.729946 -0.645207 3 6 0 -1.801726 1.413556 -0.058742 4 6 0 -2.852895 0.723967 0.446477 5 6 0 -2.852870 -0.724031 0.446495 6 6 0 -1.801671 -1.413593 -0.058704 7 6 0 0.484980 -1.413389 -0.990929 8 6 0 0.484894 1.413430 -0.990996 9 1 0 -1.784017 2.503305 -0.058927 10 1 0 -3.719665 1.231783 0.868280 11 1 0 -3.719623 -1.231868 0.868305 12 1 0 -1.783922 -2.503342 -0.058860 13 16 0 1.810946 -0.000026 0.370620 14 8 0 1.422270 0.000149 1.740447 15 8 0 3.125615 -0.000042 -0.180961 16 1 0 1.177482 1.092412 -1.763270 17 1 0 0.601061 2.465859 -0.758693 18 1 0 1.177470 -1.092378 -1.763306 19 1 0 0.601187 -2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049597 0.7010677 0.6545951 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 337.7042978724 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_pm6TScalc_vhp115.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000668 0.000328 0.000072 Ang= 0.09 deg. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=1902523. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RPM6) = 0.400167497304E-02 A.U. after 16 cycles NFock= 15 Conv=0.21D-08 -V/T= 1.0001 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 0.000046794 -0.000037348 -0.000021436 2 6 0.000034961 0.000033921 -0.000017785 3 6 -0.000016283 0.000003524 0.000017404 4 6 0.000006698 0.000019367 -0.000001687 5 6 0.000007416 -0.000019574 -0.000002402 6 6 -0.000016856 -0.000004245 0.000018540 7 6 -0.000090998 -0.000003863 -0.000045736 8 6 -0.000077260 0.000005182 -0.000042168 9 1 -0.000000121 0.000000480 0.000000087 10 1 -0.000000694 0.000000165 -0.000000433 11 1 -0.000000728 -0.000000179 -0.000000442 12 1 -0.000000086 -0.000000453 0.000000030 13 16 0.000063001 0.000004896 0.000049175 14 8 -0.000003204 -0.000002657 0.000007531 15 8 0.000009234 -0.000000842 0.000001889 16 1 0.000012131 -0.000005989 0.000016016 17 1 0.000006114 -0.000002201 -0.000000084 18 1 0.000013194 0.000005564 0.000020133 19 1 0.000006686 0.000004251 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090998 RMS 0.000024681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045900 RMS 0.000010073 Search for a saddle point. Step number 4 out of a maximum of 114 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.03630 0.00457 0.00544 0.00668 0.00815 Eigenvalues --- 0.00835 0.01042 0.01237 0.01480 0.01573 Eigenvalues --- 0.01722 0.01946 0.02213 0.02222 0.02298 Eigenvalues --- 0.02543 0.02864 0.03032 0.03193 0.03461 Eigenvalues --- 0.03517 0.04286 0.06436 0.07884 0.10134 Eigenvalues --- 0.10369 0.10910 0.11040 0.11060 0.11358 Eigenvalues --- 0.14728 0.14819 0.15993 0.22886 0.23507 Eigenvalues --- 0.25874 0.26179 0.27019 0.27117 0.27491 Eigenvalues --- 0.27969 0.30105 0.37137 0.38499 0.42102 Eigenvalues --- 0.50051 0.52716 0.58173 0.62358 0.64734 Eigenvalues --- 0.70980 Eigenvectors required to have negative eigenvalues: R13 R16 D10 D20 D13 1 -0.52288 -0.52105 -0.29975 0.29783 -0.23894 D23 R22 R21 A29 R3 1 0.23765 -0.12387 -0.12180 0.10935 0.08211 RFO step: Lambda0=1.807219449D-07 Lambda=-5.14561981D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00022723 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00002 0.00000 -0.00011 -0.00011 2.75870 R2 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R3 2.59693 -0.00004 0.00000 0.00010 0.00010 2.59703 R4 2.75397 0.00002 0.00000 -0.00006 -0.00006 2.75391 R5 2.59690 -0.00003 0.00000 0.00012 0.00012 2.59702 R6 2.56038 -0.00001 0.00000 0.00003 0.00003 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00002 0.00000 -0.00003 -0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00001 0.00000 0.00003 0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47574 0.00005 0.00000 -0.00100 -0.00100 4.47474 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05204 R15 2.04848 0.00000 0.00000 0.00000 0.00000 2.04847 R16 4.47601 0.00004 0.00000 -0.00114 -0.00114 4.47486 R17 2.05202 0.00000 0.00000 0.00001 0.00001 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69078 0.00001 0.00000 0.00007 0.00007 2.69085 R20 2.69417 0.00001 0.00000 0.00005 0.00005 2.69422 R21 4.68568 0.00000 0.00000 -0.00041 -0.00041 4.68527 R22 4.68567 0.00000 0.00000 -0.00043 -0.00043 4.68524 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09131 0.00000 0.00000 -0.00017 -0.00017 2.09114 A3 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A4 2.05905 0.00000 0.00000 0.00004 0.00004 2.05909 A5 2.09134 0.00000 0.00000 -0.00020 -0.00020 2.09115 A6 2.11841 0.00000 0.00000 0.00010 0.00010 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04452 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04450 0.00000 0.00000 0.00003 0.00003 2.04452 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 1.59422 0.00001 0.00000 0.00022 0.00022 1.59444 A20 2.16690 0.00001 0.00000 -0.00001 -0.00001 2.16689 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.97811 -0.00001 0.00000 -0.00028 -0.00028 1.97783 A23 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95091 A24 1.59416 0.00001 0.00000 0.00026 0.00026 1.59442 A25 2.16695 0.00001 0.00000 -0.00005 -0.00005 2.16690 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.97814 -0.00001 0.00000 -0.00029 -0.00029 1.97786 A28 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95092 A29 1.27888 -0.00002 0.00000 0.00013 0.00013 1.27901 A30 1.98263 0.00000 0.00000 -0.00028 -0.00028 1.98235 A31 1.86903 0.00001 0.00000 0.00038 0.00038 1.86941 A32 1.18657 -0.00001 0.00000 0.00007 0.00007 1.18664 A33 1.98246 0.00000 0.00000 0.00001 0.00001 1.98248 A34 1.86905 0.00001 0.00000 0.00039 0.00039 1.86944 A35 1.18654 -0.00001 0.00000 0.00009 0.00009 1.18663 A36 2.24452 0.00000 0.00000 -0.00036 -0.00036 2.24416 A37 2.43123 0.00000 0.00000 0.00009 0.00009 2.43132 A38 2.43141 0.00000 0.00000 -0.00023 -0.00023 2.43119 A39 1.47328 0.00000 0.00000 0.00041 0.00041 1.47368 A40 1.47326 0.00000 0.00000 0.00040 0.00040 1.47367 A41 0.91245 0.00000 0.00000 0.00001 0.00001 0.91245 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96273 0.00000 0.00000 -0.00032 -0.00032 2.96241 D3 -2.96270 0.00000 0.00000 0.00030 0.00030 -2.96241 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00001 D5 0.02533 0.00000 0.00000 0.00001 0.00001 0.02533 D6 -3.13342 0.00000 0.00000 0.00000 0.00000 -3.13342 D7 2.98511 0.00000 0.00000 -0.00033 -0.00033 2.98478 D8 -0.17364 0.00000 0.00000 -0.00033 -0.00033 -0.17397 D9 0.79338 0.00000 0.00000 -0.00018 -0.00018 0.79321 D10 -0.64237 0.00002 0.00000 -0.00062 -0.00062 -0.64298 D11 2.86188 0.00000 0.00000 -0.00036 -0.00036 2.86152 D12 -2.16310 0.00000 0.00000 0.00014 0.00014 -2.16296 D13 2.68434 0.00002 0.00000 -0.00030 -0.00030 2.68404 D14 -0.09460 0.00000 0.00000 -0.00004 -0.00004 -0.09465 D15 -0.02533 0.00000 0.00000 0.00000 0.00000 -0.02533 D16 3.13342 0.00000 0.00000 0.00001 0.00001 3.13342 D17 -2.98514 0.00000 0.00000 0.00035 0.00035 -2.98479 D18 0.17361 0.00000 0.00000 0.00035 0.00035 0.17396 D19 -0.79335 0.00000 0.00000 0.00016 0.00016 -0.79319 D20 0.64221 -0.00002 0.00000 0.00073 0.00073 0.64294 D21 -2.86185 0.00000 0.00000 0.00034 0.00034 -2.86151 D22 2.16315 0.00000 0.00000 -0.00017 -0.00017 2.16298 D23 -2.68448 -0.00002 0.00000 0.00040 0.00040 -2.68408 D24 0.09465 0.00000 0.00000 0.00001 0.00001 0.09466 D25 0.02599 0.00000 0.00000 0.00000 0.00000 0.02599 D26 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D27 -3.13350 0.00000 0.00000 0.00000 0.00000 -3.13350 D28 0.00301 0.00000 0.00000 0.00000 0.00000 0.00301 D29 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D30 3.13670 0.00000 0.00000 0.00000 0.00000 3.13670 D31 -3.13669 0.00000 0.00000 -0.00001 -0.00001 -3.13670 D32 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 D33 -0.02599 0.00000 0.00000 0.00000 0.00000 -0.02599 D34 3.13350 0.00000 0.00000 0.00000 0.00000 3.13350 D35 3.12069 0.00000 0.00000 0.00000 0.00000 3.12068 D36 -0.00301 0.00000 0.00000 0.00000 0.00000 -0.00301 D37 -0.87972 0.00000 0.00000 0.00002 0.00002 -0.87970 D38 1.02174 0.00000 0.00000 0.00013 0.00013 1.02187 D39 -2.68118 0.00000 0.00000 -0.00034 -0.00034 -2.68152 D40 -1.34675 0.00000 0.00000 -0.00002 -0.00002 -1.34677 D41 -3.06230 0.00000 0.00000 0.00000 0.00000 -3.06230 D42 -1.16084 0.00000 0.00000 0.00011 0.00011 -1.16073 D43 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41906 D44 2.75386 0.00000 0.00000 -0.00004 -0.00004 2.75382 D45 0.87972 -0.00001 0.00000 -0.00002 -0.00002 0.87971 D46 -1.02195 0.00000 0.00000 0.00025 0.00025 -1.02170 D47 2.68116 -0.00001 0.00000 0.00033 0.00033 2.68149 D48 1.34676 0.00000 0.00000 0.00002 0.00002 1.34678 D49 3.06229 0.00000 0.00000 0.00001 0.00001 3.06230 D50 1.16062 0.00001 0.00000 0.00028 0.00028 1.16090 D51 -1.41946 0.00000 0.00000 0.00037 0.00037 -1.41909 D52 -2.75386 0.00000 0.00000 0.00005 0.00005 -2.75381 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000764 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy= 6.463333D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3685 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4796 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.975 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3759 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1407 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4144 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1409 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4371 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3422 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1543 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3373 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7821 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3387 -DE/DX = 0.0 ! ! A25 A(2,8,16) 124.1571 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1931 -DE/DX = 0.0 ! ! A27 A(13,8,17) 113.3393 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7821 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2743 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5963 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.0875 -DE/DX = 0.0 ! ! A32 A(7,13,16) 67.9855 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5868 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.0886 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9839 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.6017 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.299 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3096 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4125 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4118 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7519 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7503 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4511 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.532 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0342 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9488 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 45.4575 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -36.8048 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9736 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -123.9363 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 153.8013 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5315 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0358 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9471 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -45.4555 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 36.796 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -163.9718 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 123.9393 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -153.8092 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 5.4231 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5364 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1724 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.72 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4891 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5362 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1725 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 58.5414 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -153.6206 -DE/DX = 0.0 ! ! D40 D(1,7,13,16) -77.1628 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) -175.4571 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) -66.5114 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) 81.3267 -DE/DX = 0.0 ! ! D44 D(19,7,13,16) 157.7844 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) 50.4045 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) -58.5534 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) 153.6192 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) 77.1635 -DE/DX = 0.0 ! ! D49 D(17,8,13,7) 175.4563 -DE/DX = 0.0 ! ! D50 D(17,8,13,14) 66.4985 -DE/DX = 0.0 ! ! D51 D(17,8,13,15) -81.3289 -DE/DX = 0.0 ! ! D52 D(17,8,13,18) -157.7847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295730 0.445881 0.009509 2 6 0 -0.299392 1.905698 0.024571 3 6 0 -1.443514 2.580295 0.624354 4 6 0 -2.490156 1.882851 1.128185 5 6 0 -2.486521 0.434934 1.113236 6 6 0 -1.436412 -0.246694 0.595172 7 6 0 0.845053 -0.231037 -0.349548 8 6 0 0.837920 2.595622 -0.320398 9 1 0 -1.428523 3.670030 0.635336 10 1 0 -3.355848 2.384075 1.559968 11 1 0 -3.349665 -0.079438 1.534530 12 1 0 -1.415947 -1.336334 0.583654 13 16 0 2.174986 1.171573 1.019232 14 8 0 1.793876 1.156617 2.391102 15 8 0 3.486587 1.180601 0.460468 16 1 0 1.527033 2.284359 -1.099741 17 1 0 0.952743 3.645890 -0.077871 18 1 0 1.532467 0.099693 -1.122358 19 1 0 0.965163 -1.285505 -0.128767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457338 0.000000 4 C 2.851635 2.453148 1.354893 0.000000 5 C 2.453141 2.851644 2.435045 1.447998 0.000000 6 C 1.457332 2.500238 2.827148 2.435044 1.354894 7 C 1.374236 2.452622 3.753613 4.216140 3.699005 8 C 2.452629 1.374219 2.469358 3.698990 4.216134 9 H 3.474193 2.181934 1.089894 2.136346 3.437091 10 H 3.940158 3.453725 2.137966 1.089534 2.180469 11 H 3.453718 3.940166 3.396470 2.180470 1.089534 12 H 2.181931 3.474197 3.916938 3.437091 2.136347 13 S 2.765973 2.766014 3.903071 4.720311 4.720288 14 O 3.247089 3.247054 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127562 6.054788 6.054762 16 H 2.816541 2.177910 3.447351 4.611146 4.942293 17 H 3.436041 2.146300 2.714896 4.051719 4.853608 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436042 4.616635 4.853621 4.051741 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684128 0.000000 10 H 3.396470 5.304020 4.600893 2.494637 0.000000 11 H 2.137968 4.600912 5.304015 4.307882 2.463651 12 H 1.089894 2.684151 4.621419 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687942 14 O 3.953404 3.215123 3.215093 4.447900 5.358833 15 O 5.127497 3.102669 3.102817 5.512362 7.033929 16 H 4.249819 2.712030 1.085881 3.696740 5.561162 17 H 4.616628 3.887926 1.084004 2.485895 4.778980 18 H 3.447337 1.085890 2.712047 4.960268 6.025686 19 H 2.714917 1.084007 3.887938 5.556160 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687911 4.401605 0.000000 14 O 5.358877 4.447993 1.423902 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025704 4.960280 2.479553 3.678178 2.737222 17 H 5.915118 5.556156 2.969807 3.605525 3.576006 18 H 5.561147 3.696728 2.479549 3.678291 2.737204 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741998 0.000000 19 H 3.741980 4.931673 1.796616 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 -0.656028 -0.729954 -0.645180 2 6 0 -0.656051 0.729946 -0.645207 3 6 0 -1.801726 1.413556 -0.058742 4 6 0 -2.852895 0.723967 0.446477 5 6 0 -2.852870 -0.724031 0.446495 6 6 0 -1.801671 -1.413593 -0.058704 7 6 0 0.484980 -1.413389 -0.990929 8 6 0 0.484894 1.413430 -0.990996 9 1 0 -1.784017 2.503305 -0.058927 10 1 0 -3.719665 1.231783 0.868280 11 1 0 -3.719623 -1.231868 0.868305 12 1 0 -1.783922 -2.503342 -0.058860 13 16 0 1.810946 -0.000026 0.370620 14 8 0 1.422270 0.000149 1.740447 15 8 0 3.125615 -0.000042 -0.180961 16 1 0 1.177482 1.092412 -1.763270 17 1 0 0.601061 2.465859 -0.758693 18 1 0 1.177470 -1.092378 -1.763306 19 1 0 0.601187 -2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049597 0.7010677 0.6545951 ********************************************************************** 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 -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28959 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 1 1 C 1S 0.06061 0.41300 -0.05953 -0.25037 -0.30076 2 1PX 0.02541 -0.02949 0.00343 -0.18552 0.00025 3 1PY 0.01002 0.06031 -0.00580 -0.02705 0.20440 4 1PZ 0.00349 0.03333 0.00418 0.06585 -0.01895 5 2 C 1S 0.06061 0.41300 -0.05953 -0.25038 0.30075 6 1PX 0.02541 -0.02949 0.00343 -0.18552 -0.00026 7 1PY -0.01002 -0.06031 0.00580 0.02704 0.20441 8 1PZ 0.00349 0.03333 0.00418 0.06585 0.01894 9 3 C 1S 0.01804 0.32679 -0.04892 0.17456 0.38231 10 1PX 0.00964 0.01725 0.00022 -0.15223 0.03735 11 1PY -0.00712 -0.11651 0.01661 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06945 -0.01756 13 4 C 1S 0.00847 0.29625 -0.04772 0.38775 0.17278 14 1PX 0.00569 0.09898 -0.01414 0.03795 0.07632 15 1PY -0.00161 -0.04478 0.00721 -0.06444 0.11989 16 1PZ -0.00227 -0.04783 0.00737 -0.01979 -0.03667 17 5 C 1S 0.00847 0.29625 -0.04772 0.38776 -0.17277 18 1PX 0.00569 0.09898 -0.01414 0.03795 -0.07632 19 1PY 0.00161 0.04478 -0.00721 0.06443 0.11989 20 1PZ -0.00227 -0.04783 0.00737 -0.01979 0.03666 21 6 C 1S 0.01804 0.32679 -0.04892 0.17457 -0.38230 22 1PX 0.00964 0.01724 0.00022 -0.15223 -0.03735 23 1PY 0.00712 0.11651 -0.01661 0.06353 -0.00331 24 1PZ -0.00276 -0.00814 0.00172 0.06945 0.01756 25 7 C 1S 0.06742 0.19933 -0.05041 -0.31642 -0.30276 26 1PX 0.00850 -0.08852 -0.00023 0.05480 0.09980 27 1PY 0.02720 0.06518 -0.01343 -0.07969 0.00181 28 1PZ 0.01846 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06741 0.19933 -0.05039 -0.31642 0.30275 30 1PX 0.00849 -0.08851 -0.00022 0.05480 -0.09980 31 1PY -0.02720 -0.06519 0.01343 0.07969 0.00180 32 1PZ 0.01846 0.02936 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01536 0.04581 0.17472 34 10 H 1S 0.00150 0.08384 -0.01414 0.14412 0.06973 35 11 H 1S 0.00150 0.08384 -0.01414 0.14412 -0.06973 36 12 H 1S 0.00608 0.09962 -0.01536 0.04582 -0.17472 37 13 S 1S 0.63390 -0.02775 -0.00745 -0.02247 -0.00001 38 1PX 0.15147 -0.12063 -0.30228 0.09624 0.00001 39 1PY 0.00003 0.00000 0.00004 0.00001 0.04849 40 1PZ 0.14317 0.00140 0.36677 0.07486 0.00000 41 1D 0 0.04159 0.00556 0.07697 0.00421 0.00000 42 1D+1 -0.07310 0.01518 0.00936 -0.01604 0.00000 43 1D-1 0.00001 0.00000 0.00001 0.00000 -0.00366 44 1D+2 0.05202 -0.01257 -0.04376 0.00716 0.00000 45 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.00447 46 14 O 1S 0.44567 0.02135 0.58783 0.06673 0.00000 47 1PX 0.09691 -0.01910 0.02872 0.02634 0.00000 48 1PY -0.00003 0.00000 -0.00002 0.00000 0.01147 49 1PZ -0.24613 -0.00874 -0.18221 -0.00621 0.00000 50 15 O 1S 0.42851 -0.15815 -0.57020 0.08783 0.00001 51 1PX -0.22775 0.04855 0.17941 -0.00866 0.00000 52 1PY 0.00001 0.00000 0.00000 0.00000 0.01146 53 1PZ 0.12386 -0.03186 -0.04368 0.03045 0.00000 54 16 H 1S 0.03841 0.06963 -0.03630 -0.14304 0.09384 55 17 H 1S 0.02305 0.06507 -0.01685 -0.10630 0.14078 56 18 H 1S 0.03841 0.06963 -0.03631 -0.14304 -0.09385 57 19 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 1 1 C 1S 0.13119 -0.19799 0.20643 0.21132 -0.02950 2 1PX 0.15857 0.21374 0.04180 -0.13359 -0.03352 3 1PY -0.08666 -0.07073 0.31046 -0.12602 0.04743 4 1PZ -0.05868 -0.08265 -0.03361 0.06275 0.05927 5 2 C 1S -0.13121 -0.19797 0.20643 -0.21130 -0.02963 6 1PX -0.15856 0.21374 0.04181 0.13362 -0.03343 7 1PY -0.08667 0.07075 -0.31046 -0.12599 -0.04750 8 1PZ 0.05868 -0.08266 -0.03360 -0.06279 0.05922 9 3 C 1S 0.28205 -0.18687 -0.29074 -0.12662 0.03961 10 1PX -0.16705 -0.14965 0.01810 -0.26164 -0.01096 11 1PY -0.01299 0.01753 -0.19788 -0.01174 -0.01222 12 1PZ 0.07695 0.07983 -0.01354 0.13103 0.01561 13 4 C 1S 0.28042 0.29485 0.10216 0.24443 -0.03374 14 1PX 0.06408 -0.15318 -0.10909 -0.06760 0.05671 15 1PY 0.18575 -0.11619 -0.20261 0.15082 0.03133 16 1PZ -0.03184 0.07640 0.05054 0.03387 -0.02279 17 5 C 1S -0.28040 0.29487 0.10217 -0.24441 -0.03389 18 1PX -0.06409 -0.15318 -0.10910 0.06756 0.05676 19 1PY 0.18575 0.11617 0.20261 0.15084 -0.03123 20 1PZ 0.03184 0.07640 0.05053 -0.03385 -0.02281 21 6 C 1S -0.28206 -0.18686 -0.29074 0.12659 0.03969 22 1PX 0.16704 -0.14967 0.01809 0.26164 -0.01080 23 1PY -0.01299 -0.01754 0.19789 -0.01174 0.01221 24 1PZ -0.07694 0.07984 -0.01354 -0.13104 0.01553 25 7 C 1S 0.35973 0.28082 -0.16840 -0.24340 -0.08830 26 1PX -0.03078 0.10636 -0.06138 -0.20055 0.06985 27 1PY -0.00311 -0.01004 0.17416 0.06880 0.05494 28 1PZ 0.00224 -0.04935 0.01184 0.08765 0.04778 29 8 C 1S -0.35972 0.28084 -0.16840 0.24347 -0.08813 30 1PX 0.03079 0.10636 -0.06137 0.20052 0.06996 31 1PY -0.00311 0.01004 -0.17416 0.06884 -0.05487 32 1PZ -0.00224 -0.04935 0.01184 -0.08769 0.04770 33 9 H 1S 0.11677 -0.07307 -0.24977 -0.06686 0.00926 34 10 H 1S 0.13799 0.18816 0.05352 0.19401 -0.03989 35 11 H 1S -0.13798 0.18817 0.05352 -0.19399 -0.04001 36 12 H 1S -0.11677 -0.07306 -0.24977 0.06686 0.00931 37 13 S 1S 0.00001 0.09469 -0.00689 -0.00017 0.50451 38 1PX -0.00001 -0.08003 -0.00412 0.00003 -0.06769 39 1PY -0.06989 -0.00001 0.00001 0.09154 0.00001 40 1PZ 0.00000 -0.07195 0.00405 0.00002 -0.05747 41 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00671 42 1D+1 0.00000 0.01223 -0.00061 0.00000 0.00940 43 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 44 1D+2 0.00000 -0.01091 0.00656 0.00000 -0.00919 45 1D-2 0.00544 0.00000 0.00000 -0.00140 0.00000 46 14 O 1S 0.00000 -0.06130 -0.00530 0.00015 -0.49788 47 1PX 0.00000 -0.01717 -0.00462 -0.00002 0.05772 48 1PY -0.01823 0.00000 0.00000 0.03521 -0.00003 49 1PZ 0.00000 -0.02295 -0.00209 0.00008 -0.28200 50 15 O 1S -0.00002 -0.12077 0.02804 0.00016 -0.49642 51 1PX 0.00000 -0.02792 0.00610 0.00009 -0.26848 52 1PY -0.02046 0.00000 0.00000 0.04503 0.00001 53 1PZ 0.00000 -0.02669 0.00337 -0.00003 0.09337 54 16 H 1S -0.14825 0.19274 -0.08303 0.20668 -0.02073 55 17 H 1S -0.16437 0.13491 -0.18091 0.15852 -0.06256 56 18 H 1S 0.14826 0.19273 -0.08303 -0.20665 -0.02087 57 19 H 1S 0.16437 0.13490 -0.18092 -0.15848 -0.06268 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 1 1 C 1S -0.09121 0.03617 -0.20626 0.06027 -0.03528 2 1PX -0.15944 -0.11673 -0.15306 -0.21491 0.01690 3 1PY 0.08588 -0.24199 0.08107 0.06345 -0.00560 4 1PZ 0.04434 0.09971 0.06034 -0.19805 -0.05985 5 2 C 1S -0.09121 0.03618 0.20625 0.06030 0.03521 6 1PX -0.15944 -0.11672 0.15306 -0.21491 -0.01668 7 1PY -0.08588 0.24199 0.08105 -0.06348 -0.00548 8 1PZ 0.04435 0.09969 -0.06037 -0.19797 0.06007 9 3 C 1S -0.01670 -0.07898 -0.18144 0.00934 0.01530 10 1PX -0.04767 0.24750 -0.02735 0.03366 0.01262 11 1PY -0.28502 -0.10196 -0.21385 0.04454 -0.11428 12 1PZ 0.00998 -0.10543 0.01298 -0.17772 0.01121 13 4 C 1S -0.03379 0.02860 0.19131 -0.01654 0.00961 14 1PX 0.29626 -0.09768 -0.13511 -0.17972 0.05622 15 1PY -0.14648 -0.28812 0.08707 0.01965 -0.00561 16 1PZ -0.15055 0.05452 0.06540 -0.03376 -0.02086 17 5 C 1S -0.03378 0.02858 -0.19131 -0.01654 -0.00958 18 1PX 0.29625 -0.09768 0.13513 -0.17977 -0.05603 19 1PY 0.14648 0.28813 0.08706 -0.01966 -0.00554 20 1PZ -0.15055 0.05450 -0.06542 -0.03375 0.02090 21 6 C 1S -0.01671 -0.07896 0.18144 0.00933 -0.01530 22 1PX -0.04768 0.24751 0.02732 0.03365 -0.01261 23 1PY 0.28503 0.10196 -0.21384 -0.04463 -0.11424 24 1PZ 0.00997 -0.10543 -0.01296 -0.17774 -0.01104 25 7 C 1S 0.08114 0.04418 0.01274 -0.00102 0.04270 26 1PX 0.23812 -0.12636 0.26923 0.04894 -0.05454 27 1PY -0.09848 -0.28290 -0.21987 -0.03987 -0.10463 28 1PZ -0.12293 0.14865 -0.07490 -0.26602 -0.07942 29 8 C 1S 0.08115 0.04418 -0.01275 -0.00106 -0.04271 30 1PX 0.23813 -0.12641 -0.26921 0.04900 0.05447 31 1PY 0.09849 0.28288 -0.21991 0.03977 -0.10466 32 1PZ -0.12293 0.14863 0.07488 -0.26589 0.07969 33 9 H 1S -0.19058 -0.09616 -0.24197 0.03781 -0.07537 34 10 H 1S -0.25361 -0.00762 0.21496 0.09180 -0.03402 35 11 H 1S -0.25360 -0.00765 -0.21497 0.09183 0.03391 36 12 H 1S -0.19059 -0.09615 0.24197 0.03786 0.07533 37 13 S 1S -0.02243 0.01769 0.00000 -0.06098 0.00002 38 1PX -0.01033 0.08510 0.00000 0.34077 -0.00018 39 1PY 0.00000 -0.00003 -0.07797 0.00032 0.57678 40 1PZ -0.05234 0.11602 0.00000 0.06291 -0.00007 41 1D 0 0.00614 -0.00691 0.00000 -0.01580 0.00000 42 1D+1 -0.00178 0.00398 0.00000 0.03657 -0.00002 43 1D-1 0.00000 0.00000 0.00012 0.00001 0.03164 44 1D+2 -0.00763 0.00209 0.00000 0.01322 -0.00002 45 1D-2 0.00000 0.00000 -0.00734 0.00002 0.03646 46 14 O 1S 0.07521 -0.11326 0.00001 0.08087 -0.00007 47 1PX -0.02532 0.09337 0.00000 0.27972 -0.00013 48 1PY 0.00001 -0.00003 -0.05228 0.00031 0.52312 49 1PZ 0.05536 -0.07519 0.00002 0.23665 -0.00023 50 15 O 1S -0.00108 -0.04713 -0.00001 -0.25069 0.00013 51 1PX -0.01101 -0.00061 -0.00001 -0.22677 0.00012 52 1PY 0.00000 -0.00002 -0.06691 0.00029 0.52591 53 1PZ -0.04999 0.11841 0.00000 0.28927 -0.00019 54 16 H 1S 0.18431 -0.16304 -0.11141 0.14583 -0.00820 55 17 H 1S 0.09786 0.20741 -0.16459 -0.00653 -0.07729 56 18 H 1S 0.18430 -0.16303 0.11142 0.14588 0.00805 57 19 H 1S 0.09786 0.20742 0.16457 -0.00646 0.07729 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 1 1 C 1S -0.00996 0.04516 -0.03333 0.02221 0.05425 2 1PX 0.14123 -0.18388 0.21287 0.08037 0.03440 3 1PY -0.03865 0.01179 -0.16590 0.02752 0.26625 4 1PZ -0.19184 0.05708 -0.03124 -0.10891 0.14955 5 2 C 1S -0.00996 -0.04518 -0.03334 -0.02223 0.05424 6 1PX 0.14121 0.18393 0.21284 -0.08037 0.03438 7 1PY 0.03864 0.01184 0.16590 0.02763 -0.26623 8 1PZ -0.19184 -0.05710 -0.03124 0.10886 0.14960 9 3 C 1S -0.02034 -0.05666 -0.01013 -0.06311 -0.04858 10 1PX -0.20080 0.02371 -0.08481 0.07431 -0.08896 11 1PY -0.04804 0.44861 -0.03080 -0.09150 -0.09206 12 1PZ 0.03049 0.00961 0.08707 0.00087 0.17918 13 4 C 1S 0.02483 -0.03354 0.03440 0.05292 -0.02395 14 1PX 0.15390 -0.24586 0.18145 -0.08170 0.02167 15 1PY 0.04238 0.02368 -0.07925 0.01499 0.33739 16 1PZ -0.12624 0.12672 -0.04851 0.05502 0.11582 17 5 C 1S 0.02484 0.03354 0.03440 -0.05291 -0.02398 18 1PX 0.15387 0.24591 0.18142 0.08170 0.02174 19 1PY -0.04238 0.02371 0.07925 0.01511 -0.33738 20 1PZ -0.12622 -0.12673 -0.04849 -0.05505 0.11579 21 6 C 1S -0.02035 0.05666 -0.01014 0.06312 -0.04855 22 1PX -0.20079 -0.02375 -0.08481 -0.07428 -0.08901 23 1PY 0.04801 0.44862 0.03075 -0.09153 0.09204 24 1PZ 0.03049 -0.00961 0.08707 -0.00092 0.17918 25 7 C 1S 0.05295 0.02353 0.01186 0.03743 0.03084 26 1PX -0.18535 0.12691 -0.20288 0.07026 0.06646 27 1PY 0.01388 -0.05513 0.09460 0.42040 -0.23905 28 1PZ -0.05394 -0.10495 0.11682 -0.28116 0.17069 29 8 C 1S 0.05296 -0.02352 0.01186 -0.03743 0.03082 30 1PX -0.18531 -0.12696 -0.20286 -0.07033 0.06643 31 1PY -0.01393 -0.05516 -0.09458 0.42032 0.23920 32 1PZ -0.05395 0.10497 0.11682 0.28108 0.17080 33 9 H 1S -0.04906 0.29413 -0.03136 -0.09097 -0.09259 34 10 H 1S -0.09858 0.16703 -0.12982 0.09930 0.12594 35 11 H 1S -0.09855 -0.16706 -0.12980 -0.09935 0.12588 36 12 H 1S -0.04904 -0.29414 -0.03134 0.09099 -0.09256 37 13 S 1S -0.07984 0.00000 -0.00584 0.00001 -0.03609 38 1PX 0.13701 0.00000 0.19337 -0.00003 0.12174 39 1PY 0.00001 0.11500 -0.00001 0.03349 0.00003 40 1PZ 0.35730 -0.00001 -0.17353 0.00000 0.03169 41 1D 0 0.01770 0.00000 -0.05808 0.00001 -0.03505 42 1D+1 0.07114 0.00000 0.00328 -0.00001 0.03543 43 1D-1 0.00000 0.01122 -0.00001 0.01415 0.00000 44 1D+2 -0.01183 0.00000 0.03433 0.00000 0.00834 45 1D-2 0.00000 0.00574 0.00000 0.00169 0.00001 46 14 O 1S -0.23858 -0.00001 0.22820 -0.00002 0.03853 47 1PX 0.35528 0.00000 -0.00653 -0.00001 0.10513 48 1PY -0.00006 0.12183 0.00007 0.05783 0.00007 49 1PZ -0.23592 -0.00003 0.42073 -0.00007 0.15296 50 15 O 1S 0.08186 0.00000 -0.23882 0.00003 -0.06658 51 1PX 0.32902 0.00000 -0.39142 0.00003 -0.04157 52 1PY 0.00001 0.10452 0.00001 0.01973 0.00004 53 1PZ 0.29987 -0.00001 0.13815 -0.00004 0.18718 54 16 H 1S -0.04747 -0.10690 -0.12560 -0.26472 -0.10464 55 17 H 1S -0.00574 -0.03562 -0.06114 0.31139 0.21915 56 18 H 1S -0.04748 0.10688 -0.12560 0.26476 -0.10455 57 19 H 1S -0.00572 0.03560 -0.06117 -0.31147 0.21905 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 1 1 C 1S -0.02591 0.06080 0.00377 -0.00076 0.00921 2 1PX 0.06104 -0.29147 0.08228 0.02090 0.02608 3 1PY 0.00738 -0.03716 0.33876 -0.00029 0.05380 4 1PZ 0.22915 0.04421 -0.04626 -0.00061 -0.01130 5 2 C 1S -0.02590 -0.06080 0.00376 0.00076 0.00921 6 1PX 0.06103 0.29148 0.08233 -0.02091 0.02607 7 1PY -0.00737 -0.03712 -0.33876 -0.00024 -0.05379 8 1PZ 0.22916 -0.04418 -0.04624 0.00062 -0.01132 9 3 C 1S 0.03690 0.00578 -0.01252 0.00290 -0.00777 10 1PX 0.22168 -0.27666 -0.10210 0.01600 -0.02184 11 1PY 0.09080 0.03119 0.30165 -0.00351 0.04239 12 1PZ 0.23210 0.20653 -0.03773 -0.01219 0.01327 13 4 C 1S -0.00304 -0.03519 0.01617 0.00064 0.00416 14 1PX 0.11452 0.30841 -0.00333 -0.01385 0.01273 15 1PY -0.16592 0.00002 -0.31144 -0.00094 -0.03727 16 1PZ 0.31084 -0.11390 -0.12532 0.00538 -0.00474 17 5 C 1S -0.00304 0.03518 0.01617 -0.00065 0.00416 18 1PX 0.11453 -0.30839 -0.00337 0.01384 0.01273 19 1PY 0.16593 -0.00004 0.31144 -0.00098 0.03727 20 1PZ 0.31082 0.11395 -0.12532 -0.00539 -0.00474 21 6 C 1S 0.03690 -0.00578 -0.01251 -0.00290 -0.00777 22 1PX 0.22167 0.27668 -0.10206 -0.01599 -0.02183 23 1PY -0.09078 0.03124 -0.30165 -0.00348 -0.04239 24 1PZ 0.23211 -0.20648 -0.03775 0.01218 0.01329 25 7 C 1S 0.00538 -0.05496 -0.02254 -0.00110 -0.00970 26 1PX 0.14531 0.17786 0.06997 -0.01938 -0.01390 27 1PY 0.15571 -0.02465 -0.14081 -0.00678 -0.03840 28 1PZ -0.03697 -0.21142 0.09784 0.02694 0.04447 29 8 C 1S 0.00537 0.05496 -0.02254 0.00111 -0.00970 30 1PX 0.14533 -0.17786 0.06993 0.01938 -0.01392 31 1PY -0.15572 -0.02466 0.14083 -0.00681 0.03842 32 1PZ -0.03695 0.21141 0.09786 -0.02695 0.04444 33 9 H 1S 0.09299 0.02487 0.25312 -0.00106 0.03280 34 10 H 1S -0.03908 -0.25908 -0.15414 0.01146 -0.02333 35 11 H 1S -0.03910 0.25910 -0.15412 -0.01144 -0.02332 36 12 H 1S 0.09299 -0.02490 0.25312 0.00103 0.03280 37 13 S 1S -0.04489 0.00000 0.00815 0.00000 -0.00139 38 1PX 0.10902 0.00000 -0.00853 0.00000 0.05764 39 1PY 0.00000 -0.00716 0.00000 0.00351 0.00000 40 1PZ 0.10286 0.00000 0.00286 0.00000 -0.05931 41 1D 0 -0.01207 0.00000 -0.03736 -0.00003 0.16678 42 1D+1 0.09908 0.00000 0.00896 0.00002 0.02148 43 1D-1 0.00000 0.00736 0.00000 0.15295 0.00003 44 1D+2 -0.01610 0.00000 0.01237 -0.00001 -0.09581 45 1D-2 0.00001 -0.01766 -0.00001 -0.13473 0.00000 46 14 O 1S -0.01532 0.00000 0.00788 0.00000 -0.00272 47 1PX 0.28571 0.00000 -0.09015 -0.00001 0.67394 48 1PY -0.00001 0.01629 0.00005 0.69065 0.00003 49 1PZ 0.10526 -0.00001 0.03717 -0.00009 0.03321 50 15 O 1S -0.00367 0.00000 -0.00152 0.00000 -0.00019 51 1PX 0.17233 0.00000 0.02570 0.00003 -0.12513 52 1PY 0.00001 -0.07654 -0.00002 -0.68968 -0.00008 53 1PZ 0.24047 -0.00001 0.12159 0.00008 -0.67304 54 16 H 1S 0.13338 -0.16224 -0.08046 0.02151 -0.03908 55 17 H 1S -0.10411 0.03445 0.13360 -0.00767 0.03320 56 18 H 1S 0.13337 0.16224 -0.08044 -0.02150 -0.03908 57 19 H 1S -0.10409 -0.03446 0.13359 0.00764 0.03320 26 27 28 29 30 O O O O V Eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 -0.05483 1 1 C 1S 0.03432 0.00264 0.00082 -0.00322 -0.01025 2 1PX -0.05865 0.07376 -0.13197 -0.07295 -0.09491 3 1PY 0.06598 0.02962 -0.00798 -0.03822 -0.04229 4 1PZ -0.25375 0.30565 -0.25304 -0.21158 -0.21150 5 2 C 1S 0.03432 -0.00263 -0.00076 0.00323 -0.01025 6 1PX -0.05866 -0.07380 -0.15072 0.00368 -0.09489 7 1PY -0.06600 0.02959 0.02472 -0.03020 0.04228 8 1PZ -0.25370 -0.30573 -0.32212 0.07065 -0.21146 9 3 C 1S -0.01971 -0.02338 -0.00721 0.01298 0.01625 10 1PX 0.04175 -0.25350 0.03142 -0.13145 -0.09949 11 1PY 0.04524 0.01555 -0.00494 -0.00056 -0.01062 12 1PZ 0.20297 -0.35520 0.08580 -0.33247 -0.25832 13 4 C 1S 0.00801 0.00256 0.00223 -0.00368 -0.00080 14 1PX 0.18951 -0.06964 0.12185 -0.11573 0.11329 15 1PY -0.03133 0.00598 0.00430 -0.00243 0.00021 16 1PZ 0.33521 -0.24887 0.23729 -0.20600 0.23681 17 5 C 1S 0.00801 -0.00256 0.00028 0.00430 -0.00080 18 1PX 0.18952 0.06968 0.05453 0.15894 0.11330 19 1PY 0.03134 0.00599 -0.00269 -0.00413 -0.00020 20 1PZ 0.33518 0.24895 0.11515 0.29235 0.23684 21 6 C 1S -0.01971 0.02338 -0.00039 -0.01484 0.01625 22 1PX 0.04171 0.25351 -0.03294 0.13107 -0.09948 23 1PY -0.04524 0.01556 0.00463 0.00180 0.01061 24 1PZ 0.20294 0.35524 -0.07769 0.33444 -0.25832 25 7 C 1S -0.02216 0.02707 -0.01963 -0.05271 0.05730 26 1PX -0.15810 0.22104 0.01910 -0.25185 0.24847 27 1PY -0.14369 0.15072 -0.00932 -0.17264 0.15630 28 1PZ -0.20682 0.20768 0.09940 -0.34572 0.37187 29 8 C 1S -0.02214 -0.02706 -0.04176 0.03765 0.05727 30 1PX -0.15805 -0.22108 -0.09949 0.23216 0.24845 31 1PY 0.14364 0.15073 0.08806 -0.14875 -0.15625 32 1PZ -0.20680 -0.20774 -0.07169 0.35255 0.37187 33 9 H 1S 0.03222 -0.00232 -0.00721 0.00510 -0.00801 34 10 H 1S -0.02711 -0.03477 -0.00176 0.00957 0.00463 35 11 H 1S -0.02712 0.03477 0.00287 -0.00930 0.00463 36 12 H 1S 0.03222 0.00233 -0.00404 -0.00786 -0.00801 37 13 S 1S -0.12983 0.00001 0.43783 0.10731 -0.23646 38 1PX 0.05597 -0.00001 -0.20857 -0.05111 -0.02718 39 1PY 0.00001 -0.00991 -0.02232 0.09097 -0.00003 40 1PZ 0.06008 -0.00001 -0.18935 -0.04641 -0.03557 41 1D 0 0.04765 -0.00001 -0.09257 -0.02269 0.05446 42 1D+1 -0.16527 0.00001 0.21649 0.05306 -0.06230 43 1D-1 0.00001 0.03079 0.00982 -0.04019 0.00003 44 1D+2 0.05532 0.00000 -0.11690 -0.02865 0.06320 45 1D-2 -0.00002 0.03304 0.01119 -0.04559 0.00000 46 14 O 1S -0.02694 0.00000 0.01028 0.00251 0.03770 47 1PX -0.22227 -0.00001 0.02780 0.00680 0.09727 48 1PY -0.00004 0.13872 0.03784 -0.15417 -0.00001 49 1PZ -0.26944 -0.00002 0.37811 0.09269 -0.16546 50 15 O 1S -0.02184 0.00000 0.00892 0.00218 0.03310 51 1PX -0.27462 0.00002 0.39111 0.09584 -0.12573 52 1PY -0.00006 0.13771 0.03889 -0.15864 0.00002 53 1PZ -0.14433 0.00002 -0.01086 -0.00267 0.12535 54 16 H 1S -0.01929 -0.05168 -0.07051 -0.02636 -0.02815 55 17 H 1S 0.05550 0.05124 0.03421 -0.01620 -0.00623 56 18 H 1S -0.01930 0.05167 -0.07472 -0.00922 -0.02816 57 19 H 1S 0.05551 -0.05123 0.02284 0.03019 -0.00624 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01626 0.02778 0.04669 0.08205 1 1 C 1S -0.01384 -0.00154 0.03689 0.02088 0.04600 2 1PX 0.13823 -0.11352 -0.12100 -0.01091 -0.14612 3 1PY 0.00978 -0.02559 0.01105 -0.01832 0.00903 4 1PZ 0.29206 -0.27449 -0.29239 -0.09776 -0.36838 5 2 C 1S 0.01383 -0.00155 -0.03690 0.02086 -0.04599 6 1PX -0.13824 -0.11348 0.12105 -0.01090 0.14615 7 1PY 0.00976 0.02558 0.01105 0.01833 0.00905 8 1PZ -0.29207 -0.27440 0.29253 -0.09770 0.36839 9 3 C 1S -0.00577 0.01215 -0.00132 0.00653 0.00216 10 1PX -0.01776 0.23075 0.07663 0.04287 -0.16712 11 1PY 0.00424 -0.01300 -0.00100 -0.00363 0.00297 12 1PZ -0.01739 0.42819 0.15890 0.06134 -0.33687 13 4 C 1S -0.00046 0.00111 0.00228 0.00272 -0.00480 14 1PX 0.09258 -0.12889 -0.17137 -0.01240 0.16544 15 1PY 0.00201 0.00378 -0.00092 0.00227 0.00072 16 1PZ 0.18818 -0.27244 -0.35491 -0.03477 0.34869 17 5 C 1S 0.00046 0.00111 -0.00228 0.00272 0.00480 18 1PX -0.09256 -0.12885 0.17140 -0.01232 -0.16544 19 1PY 0.00200 -0.00379 -0.00090 -0.00227 0.00070 20 1PZ -0.18814 -0.27236 0.35499 -0.03459 -0.34869 21 6 C 1S 0.00577 0.01215 0.00131 0.00653 -0.00216 22 1PX 0.01774 0.23074 -0.07671 0.04283 0.16712 23 1PY 0.00424 0.01302 -0.00101 0.00364 0.00298 24 1PZ 0.01734 0.42817 -0.15904 0.06123 0.33686 25 7 C 1S 0.01959 0.01420 0.04157 0.03926 0.01330 26 1PX -0.01024 0.11354 0.17556 0.13017 0.12945 27 1PY 0.00002 0.06183 0.09789 0.07662 0.06370 28 1PZ -0.02715 0.15842 0.23378 0.16137 0.14332 29 8 C 1S -0.01960 0.01418 -0.04158 0.03923 -0.01330 30 1PX 0.01024 0.11348 -0.17566 0.13008 -0.12944 31 1PY 0.00002 -0.06179 0.09793 -0.07656 0.06369 32 1PZ 0.02719 0.15837 -0.23393 0.16127 -0.14334 33 9 H 1S 0.00001 -0.00500 -0.00344 -0.00285 -0.00645 34 10 H 1S -0.00127 0.00439 -0.00142 0.00206 0.00114 35 11 H 1S 0.00127 0.00439 0.00142 0.00206 -0.00114 36 12 H 1S -0.00001 -0.00500 0.00344 -0.00285 0.00645 37 13 S 1S 0.00000 -0.10412 -0.00002 0.11256 0.00000 38 1PX -0.00003 -0.10471 -0.00010 0.55381 0.00006 39 1PY 0.67008 0.00006 0.40189 0.00016 0.09876 40 1PZ -0.00009 -0.12923 -0.00013 0.46770 -0.00001 41 1D 0 0.00001 0.04582 0.00002 -0.08759 0.00001 42 1D+1 0.00001 -0.02791 0.00000 0.06161 0.00001 43 1D-1 -0.05780 0.00001 -0.01024 -0.00004 0.00808 44 1D+2 0.00001 0.04056 0.00003 -0.15214 -0.00002 45 1D-2 -0.05859 0.00000 -0.01472 0.00000 0.00333 46 14 O 1S 0.00000 0.04130 0.00002 -0.09870 0.00000 47 1PX 0.00002 0.09647 0.00006 -0.34144 -0.00002 48 1PY -0.34621 -0.00005 -0.18324 -0.00003 -0.03897 49 1PZ 0.00005 -0.09845 0.00000 0.13598 -0.00001 50 15 O 1S 0.00000 0.02734 0.00001 -0.10842 -0.00002 51 1PX 0.00002 -0.05000 0.00000 0.11566 0.00002 52 1PY -0.34286 -0.00003 -0.18017 -0.00007 -0.03689 53 1PZ 0.00005 0.11571 0.00008 -0.34728 -0.00001 54 16 H 1S -0.05312 -0.03364 0.02459 0.01905 0.04231 55 17 H 1S 0.00106 0.00794 -0.02047 -0.01285 -0.02485 56 18 H 1S 0.05312 -0.03366 -0.02459 0.01905 -0.04232 57 19 H 1S -0.00104 0.00794 0.02047 -0.01285 0.02485 36 37 38 39 40 V V V V V Eigenvalues -- 0.10207 0.13076 0.13405 0.14854 0.15964 1 1 C 1S -0.01908 0.08209 -0.11459 -0.39545 0.19884 2 1PX -0.00497 0.07296 0.38783 0.14489 -0.19359 3 1PY 0.00450 0.52270 0.09152 -0.25559 -0.12900 4 1PZ -0.02942 -0.03266 -0.15506 -0.09894 0.09967 5 2 C 1S -0.01909 -0.08206 -0.11467 0.39546 -0.19884 6 1PX -0.00495 -0.07319 0.38779 -0.14486 0.19359 7 1PY -0.00449 0.52273 -0.09124 -0.25559 -0.12900 8 1PZ -0.02937 0.03272 -0.15506 0.09894 -0.09966 9 3 C 1S 0.01177 -0.08324 0.15400 -0.12648 0.13912 10 1PX 0.02290 -0.08231 0.34114 -0.16263 0.31651 11 1PY -0.00963 0.18500 -0.13222 0.12826 -0.00491 12 1PZ 0.00391 0.05077 -0.18530 0.07703 -0.15713 13 4 C 1S -0.00197 -0.05728 0.01023 -0.17807 -0.15413 14 1PX -0.00159 0.02043 0.12738 -0.03420 0.11129 15 1PY 0.00009 0.25585 0.02789 0.35111 0.41073 16 1PZ -0.00723 -0.01746 -0.05440 0.01790 -0.05241 17 5 C 1S -0.00197 0.05727 0.01026 0.17808 0.15412 18 1PX -0.00160 -0.02050 0.12737 0.03420 -0.11132 19 1PY -0.00009 0.25586 -0.02776 0.35111 0.41073 20 1PZ -0.00725 0.01748 -0.05438 -0.01791 0.05241 21 6 C 1S 0.01177 0.08317 0.15403 0.12648 -0.13912 22 1PX 0.02292 0.08214 0.34116 0.16264 -0.31653 23 1PY 0.00963 0.18495 0.13231 0.12826 -0.00490 24 1PZ 0.00394 -0.05068 -0.18532 -0.07704 0.15714 25 7 C 1S 0.01705 0.03393 -0.08897 0.07887 -0.04554 26 1PX 0.03090 -0.09030 0.15581 -0.01999 0.00833 27 1PY 0.01361 0.10450 -0.05621 -0.00231 -0.05249 28 1PZ -0.00657 -0.05419 -0.11304 0.03089 0.04319 29 8 C 1S 0.01705 -0.03388 -0.08896 -0.07888 0.04555 30 1PX 0.03087 0.09019 0.15583 0.02001 -0.00833 31 1PY -0.01359 0.10446 0.05626 -0.00229 -0.05250 32 1PZ -0.00660 0.05424 -0.11299 -0.03091 -0.04317 33 9 H 1S 0.00008 -0.18489 -0.00212 -0.03182 -0.14752 34 10 H 1S 0.00614 -0.07826 0.15393 -0.07876 0.05768 35 11 H 1S 0.00614 0.07819 0.15397 0.07877 -0.05769 36 12 H 1S 0.00009 0.18490 -0.00202 0.03181 0.14753 37 13 S 1S -0.00216 0.00000 0.00287 0.00000 0.00000 38 1PX -0.49636 0.00000 0.01450 0.00000 0.00000 39 1PY 0.00007 -0.01025 -0.00001 0.00647 0.00182 40 1PZ 0.57218 0.00001 -0.03022 0.00000 0.00000 41 1D 0 -0.29045 0.00000 0.01230 0.00000 0.00000 42 1D+1 -0.03696 0.00000 0.00270 0.00000 0.00000 43 1D-1 -0.00005 -0.00269 0.00000 0.00307 -0.00046 44 1D+2 0.16395 0.00000 -0.00194 0.00000 0.00000 45 1D-2 0.00001 0.00135 0.00000 0.00239 -0.00191 46 14 O 1S -0.18068 0.00000 0.00801 0.00000 0.00000 47 1PX 0.07630 0.00000 0.00044 0.00000 0.00000 48 1PY 0.00005 0.00355 0.00000 -0.00154 -0.00078 49 1PZ 0.33924 0.00000 -0.01158 0.00000 0.00000 50 15 O 1S 0.17994 0.00000 -0.00643 0.00000 0.00000 51 1PX -0.34488 0.00000 0.01377 0.00000 0.00000 52 1PY -0.00003 0.00150 0.00000 -0.00287 0.00097 53 1PZ -0.03830 0.00000 0.00093 0.00000 0.00000 54 16 H 1S -0.00245 0.08002 -0.13064 0.03386 -0.10493 55 17 H 1S -0.00492 -0.15417 0.04796 0.10110 0.04122 56 18 H 1S -0.00244 -0.07995 -0.13068 -0.03386 0.10493 57 19 H 1S -0.00491 0.15415 0.04804 -0.10111 -0.04122 41 42 43 44 45 V V V V V Eigenvalues -- 0.16995 0.17581 0.18357 0.19663 0.19752 1 1 C 1S 0.31566 -0.27480 -0.10420 -0.07040 -0.08024 2 1PX 0.11665 -0.34549 -0.15943 0.10588 -0.15546 3 1PY -0.21894 0.05413 0.08099 0.06837 0.08390 4 1PZ -0.02574 0.09480 0.05146 -0.07885 0.04236 5 2 C 1S 0.31541 0.27500 -0.10427 -0.07035 0.08032 6 1PX 0.11636 0.34556 -0.15951 0.10599 0.15536 7 1PY 0.21893 0.05427 -0.08100 -0.06814 0.08398 8 1PZ -0.02568 -0.09482 0.05149 -0.07882 -0.04229 9 3 C 1S -0.17036 -0.11277 -0.26928 0.11814 0.24096 10 1PX 0.00647 0.12157 0.17248 -0.02299 -0.22640 11 1PY 0.22461 0.02996 0.12050 -0.19769 -0.13345 12 1PZ -0.00442 -0.07736 -0.07869 0.01276 0.10430 13 4 C 1S 0.15742 0.20317 0.04204 -0.12002 -0.39768 14 1PX 0.12798 0.11932 0.35361 -0.08589 -0.09481 15 1PY 0.09353 -0.02626 0.03828 -0.07301 -0.09678 16 1PZ -0.06111 -0.04764 -0.17198 0.04025 0.04413 17 5 C 1S 0.15755 -0.20303 0.04214 -0.11966 0.39786 18 1PX 0.12806 -0.11912 0.35367 -0.08572 0.09486 19 1PY -0.09349 -0.02635 -0.03828 0.07286 -0.09689 20 1PZ -0.06114 0.04754 -0.17200 0.04017 -0.04415 21 6 C 1S -0.17043 0.11258 -0.26935 0.11787 -0.24104 22 1PX 0.00654 -0.12148 0.17254 -0.02269 0.22644 23 1PY -0.22461 0.02974 -0.12052 0.19761 -0.13371 24 1PZ -0.00447 0.07732 -0.07871 0.01262 -0.10432 25 7 C 1S -0.20013 0.20481 0.04032 -0.06913 0.00458 26 1PX 0.22153 -0.31274 -0.19126 -0.15866 -0.17208 27 1PY -0.26124 0.18527 0.05513 -0.28374 0.06695 28 1PZ 0.00716 0.11725 0.11046 0.24044 0.09899 29 8 C 1S -0.19996 -0.20496 0.04038 -0.06911 -0.00456 30 1PX 0.22126 0.31283 -0.19133 -0.15841 0.17226 31 1PY 0.26110 0.18550 -0.05521 0.28352 0.06664 32 1PZ 0.00724 -0.11721 0.11046 0.24010 -0.09925 33 9 H 1S -0.09708 0.06945 0.09167 0.09949 -0.05843 34 10 H 1S -0.04682 -0.04624 0.30192 0.04228 0.26650 35 11 H 1S -0.04684 0.04628 0.30189 0.04208 -0.26663 36 12 H 1S -0.09702 -0.06953 0.09170 0.09963 0.05823 37 13 S 1S 0.00782 0.00000 -0.00387 0.00288 0.00000 38 1PX -0.04006 -0.00001 0.00359 -0.01737 0.00001 39 1PY -0.00001 0.01343 0.00000 0.00000 0.00173 40 1PZ -0.01008 0.00000 0.00863 -0.00374 0.00000 41 1D 0 -0.00638 0.00000 -0.00069 -0.00455 0.00000 42 1D+1 -0.01539 0.00000 0.00240 -0.01280 0.00001 43 1D-1 0.00000 0.00384 0.00000 -0.00001 0.00024 44 1D+2 0.00086 0.00000 0.00185 0.00237 0.00000 45 1D-2 0.00000 0.00896 0.00000 0.00000 0.00266 46 14 O 1S -0.00147 0.00000 -0.00145 -0.00100 0.00000 47 1PX 0.01282 0.00000 -0.00125 0.00736 0.00000 48 1PY 0.00000 -0.00443 0.00000 0.00000 0.00033 49 1PZ 0.00982 0.00000 0.00032 0.00511 0.00000 50 15 O 1S 0.00595 0.00000 -0.00008 0.00072 0.00000 51 1PX -0.00072 0.00000 -0.00133 0.00508 0.00000 52 1PY 0.00000 -0.00693 0.00000 0.00000 0.00007 53 1PZ 0.01417 0.00000 0.00003 0.01051 -0.00001 54 16 H 1S 0.12312 -0.06935 0.14325 0.37719 -0.15492 55 17 H 1S -0.14043 -0.02192 0.00222 -0.26067 -0.03983 56 18 H 1S 0.12307 0.06951 0.14328 0.37767 0.15452 57 19 H 1S -0.14044 0.02179 0.00219 -0.26093 0.04016 46 47 48 49 50 V V V V V Eigenvalues -- 0.20193 0.20424 0.20818 0.21388 0.21510 1 1 C 1S -0.03493 0.12535 0.04632 0.01196 0.10093 2 1PX -0.05210 0.00726 0.06683 -0.03450 0.02906 3 1PY -0.14213 -0.12600 -0.08046 -0.08570 -0.08324 4 1PZ 0.07356 0.01475 -0.02623 0.02014 -0.00278 5 2 C 1S 0.03492 0.12539 0.04633 -0.01188 0.10072 6 1PX 0.05221 0.00731 0.06677 0.03449 0.02876 7 1PY -0.14213 0.12606 0.08039 -0.08566 0.08383 8 1PZ -0.07362 0.01474 -0.02619 -0.02013 -0.00259 9 3 C 1S -0.01579 -0.21963 -0.09668 0.10914 0.17300 10 1PX 0.03882 -0.13509 -0.00431 -0.01399 -0.20309 11 1PY -0.09060 -0.28298 -0.14826 -0.11784 0.09953 12 1PZ -0.01058 0.06282 -0.00176 0.00696 0.09847 13 4 C 1S -0.10903 -0.13529 0.04540 0.07825 -0.30786 14 1PX 0.08410 0.04252 -0.04713 -0.32646 0.08487 15 1PY 0.03311 -0.06829 0.04933 0.10364 -0.24706 16 1PZ -0.04413 -0.02110 0.02401 0.15813 -0.04264 17 5 C 1S 0.10888 -0.13525 0.04526 -0.07858 -0.30742 18 1PX -0.08415 0.04252 -0.04698 0.32657 0.08427 19 1PY 0.03320 0.06822 -0.04929 0.10392 0.24760 20 1PZ 0.04415 -0.02111 0.02394 -0.15819 -0.04235 21 6 C 1S 0.01581 -0.21971 -0.09670 -0.10894 0.17411 22 1PX -0.03888 -0.13506 -0.00432 0.01379 -0.20309 23 1PY -0.09034 0.28302 0.14830 -0.11798 -0.10049 24 1PZ 0.01061 0.06279 -0.00176 -0.00685 0.09848 25 7 C 1S 0.01074 0.07058 -0.37436 -0.21542 -0.13688 26 1PX 0.12429 0.16927 -0.05407 -0.06332 0.04476 27 1PY 0.32339 -0.05395 0.18501 0.15569 0.04460 28 1PZ -0.23194 -0.10066 0.03653 0.03087 -0.02176 29 8 C 1S -0.01091 0.07050 -0.37410 0.21556 -0.13677 30 1PX -0.12444 0.16934 -0.05397 0.06342 0.04488 31 1PY 0.32360 0.05389 -0.18497 0.15579 -0.04497 32 1PZ 0.23213 -0.10071 0.03640 -0.03091 -0.02199 33 9 H 1S 0.09882 0.42368 0.18685 0.03791 -0.20843 34 10 H 1S 0.14479 0.15594 -0.09363 -0.36947 0.37229 35 11 H 1S -0.14469 0.15589 -0.09339 0.36989 0.37172 36 12 H 1S -0.09859 0.42378 0.18688 -0.03816 -0.20999 37 13 S 1S 0.00000 0.00304 -0.00417 0.00000 0.00090 38 1PX -0.00001 -0.00197 -0.00989 0.00000 -0.00624 39 1PY 0.00315 0.00000 -0.00001 -0.00602 -0.00001 40 1PZ 0.00001 -0.00791 0.01475 -0.00001 0.00281 41 1D 0 0.00000 -0.00011 0.00084 0.00000 -0.00030 42 1D+1 0.00000 -0.00435 0.00581 0.00000 -0.00055 43 1D-1 0.00972 0.00000 -0.00001 0.00030 -0.00001 44 1D+2 0.00001 -0.00744 0.01507 0.00000 0.00345 45 1D-2 0.00666 0.00000 0.00000 -0.00177 -0.00001 46 14 O 1S 0.00000 0.00161 -0.00452 0.00000 -0.00143 47 1PX 0.00000 0.00105 0.00113 0.00000 0.00074 48 1PY -0.00246 0.00000 0.00001 0.00333 0.00000 49 1PZ 0.00001 -0.00203 0.00943 0.00000 0.00413 50 15 O 1S 0.00000 0.00051 0.00182 0.00000 0.00089 51 1PX 0.00000 -0.00110 0.00050 0.00000 0.00059 52 1PY -0.00392 0.00000 0.00000 0.00518 0.00000 53 1PZ 0.00000 -0.00054 0.00396 0.00000 0.00161 54 16 H 1S 0.34984 -0.17798 0.23289 -0.16669 0.03679 55 17 H 1S -0.33367 -0.10041 0.41313 -0.27352 0.13937 56 18 H 1S -0.34945 -0.17794 0.23321 0.16656 0.03718 57 19 H 1S 0.33354 -0.10053 0.41331 0.27335 0.13914 51 52 53 54 55 V V V V V Eigenvalues -- 0.21531 0.22060 0.28959 0.29302 0.30128 1 1 C 1S 0.06933 -0.05579 0.00444 0.00258 0.00107 2 1PX 0.06059 0.17478 0.00183 0.00491 -0.00484 3 1PY 0.14504 -0.09898 -0.00303 0.00070 -0.00201 4 1PZ -0.03921 -0.08895 0.00173 0.00151 -0.00397 5 2 C 1S -0.06966 0.05575 0.00444 -0.00258 0.00107 6 1PX -0.06070 -0.17481 0.00183 -0.00490 -0.00484 7 1PY 0.14477 -0.09903 0.00303 0.00070 0.00201 8 1PZ 0.03922 0.08897 0.00172 -0.00151 -0.00397 9 3 C 1S -0.27987 -0.11725 -0.00123 -0.00084 -0.00122 10 1PX -0.00141 0.02591 -0.00206 0.00037 -0.00068 11 1PY -0.31667 0.19581 0.00046 0.00023 0.00060 12 1PZ -0.00238 -0.00947 0.00120 -0.00021 0.00130 13 4 C 1S -0.10707 0.04535 -0.00048 0.00030 -0.00005 14 1PX 0.06705 0.23687 -0.00002 0.00046 0.00021 15 1PY 0.18584 -0.07854 -0.00046 0.00025 -0.00007 16 1PZ -0.03254 -0.11542 -0.00047 -0.00012 -0.00015 17 5 C 1S 0.10815 -0.04529 -0.00048 -0.00030 -0.00005 18 1PX -0.06734 -0.23687 -0.00002 -0.00046 0.00021 19 1PY 0.18496 -0.07859 0.00046 0.00025 0.00007 20 1PZ 0.03268 0.11543 -0.00047 0.00012 -0.00015 21 6 C 1S 0.27921 0.11722 -0.00123 0.00084 -0.00122 22 1PX 0.00212 -0.02587 -0.00206 -0.00037 -0.00068 23 1PY -0.31628 0.19580 -0.00046 0.00023 -0.00060 24 1PZ 0.00205 0.00945 0.00120 0.00021 0.00130 25 7 C 1S -0.06157 -0.32459 -0.00651 -0.01674 0.00764 26 1PX -0.03690 -0.06583 -0.00592 -0.02060 0.00851 27 1PY -0.06342 0.07711 -0.01962 -0.02101 -0.00398 28 1PZ 0.05577 0.08748 -0.00883 -0.02265 0.00770 29 8 C 1S 0.06207 0.32479 -0.00650 0.01674 0.00764 30 1PX 0.03678 0.06587 -0.00591 0.02060 0.00852 31 1PY -0.06328 0.07718 0.01961 -0.02102 0.00397 32 1PZ -0.05571 -0.08748 -0.00882 0.02265 0.00770 33 9 H 1S 0.45893 -0.07066 0.00022 0.00060 0.00030 34 10 H 1S 0.05118 0.18869 0.00038 0.00002 0.00013 35 11 H 1S -0.05248 -0.18875 0.00038 -0.00002 0.00013 36 12 H 1S -0.45812 0.07068 0.00022 -0.00060 0.00030 37 13 S 1S 0.00000 0.00000 -0.09621 0.00002 0.10045 38 1PX 0.00001 0.00000 -0.00788 0.00000 0.06089 39 1PY -0.00440 -0.01172 0.00000 0.03910 0.00001 40 1PZ -0.00001 -0.00001 -0.00189 0.00000 0.05294 41 1D 0 0.00000 0.00000 -0.03012 -0.00013 0.47303 42 1D+1 0.00000 0.00000 0.93833 -0.00021 -0.02308 43 1D-1 -0.00485 -0.00435 0.00012 0.68734 0.00019 44 1D+2 -0.00001 0.00000 0.13077 -0.00011 0.83181 45 1D-2 -0.00382 -0.00706 0.00018 0.71501 0.00001 46 14 O 1S 0.00000 0.00000 0.05383 -0.00001 -0.06396 47 1PX 0.00000 0.00000 -0.07964 0.00001 -0.04721 48 1PY 0.00206 0.00640 -0.00004 -0.08153 0.00002 49 1PZ -0.00001 -0.00001 -0.18715 0.00004 0.16225 50 15 O 1S 0.00000 0.00000 0.05804 -0.00001 -0.06529 51 1PX 0.00000 0.00000 -0.20255 0.00003 0.15775 52 1PY 0.00286 0.00923 -0.00002 -0.06880 0.00000 53 1PZ 0.00000 0.00000 -0.04754 0.00001 -0.06929 54 16 H 1S -0.11766 -0.29433 0.00331 -0.00362 -0.00460 55 17 H 1S 0.00521 -0.25970 -0.00701 0.00067 -0.00535 56 18 H 1S 0.11749 0.29420 0.00332 0.00363 -0.00460 57 19 H 1S -0.00570 0.25950 -0.00701 -0.00066 -0.00535 56 57 V V Eigenvalues -- 0.30220 0.33749 1 1 C 1S -0.00028 -0.00060 2 1PX 0.00109 0.00253 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00101 5 2 C 1S 0.00028 -0.00060 6 1PX -0.00109 0.00253 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00024 0.00073 10 1PX 0.00003 0.00015 11 1PY 0.00005 -0.00024 12 1PZ 0.00088 -0.00069 13 4 C 1S 0.00006 -0.00009 14 1PX 0.00013 -0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00006 -0.00009 18 1PX -0.00013 -0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00024 0.00073 22 1PX -0.00003 0.00015 23 1PY 0.00005 0.00024 24 1PZ -0.00088 -0.00069 25 7 C 1S 0.00144 0.00004 26 1PX -0.00466 -0.00153 27 1PY -0.00064 -0.00146 28 1PZ 0.00248 0.00087 29 8 C 1S -0.00144 0.00004 30 1PX 0.00465 -0.00153 31 1PY -0.00064 0.00146 32 1PZ -0.00248 0.00087 33 9 H 1S 0.00006 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S -0.00006 -0.00025 37 13 S 1S 0.00000 0.00307 38 1PX 0.00000 -0.14513 39 1PY -0.00017 0.00002 40 1PZ 0.00000 0.16713 41 1D 0 -0.00018 0.79013 42 1D+1 0.00004 0.08672 43 1D-1 0.70452 0.00014 44 1D+2 -0.00005 -0.44853 45 1D-2 -0.67946 -0.00003 46 14 O 1S 0.00000 -0.10001 47 1PX 0.00001 -0.12660 48 1PY -0.14248 0.00002 49 1PZ 0.00002 0.18756 50 15 O 1S 0.00000 0.09602 51 1PX 0.00000 -0.15978 52 1PY 0.14690 0.00001 53 1PZ -0.00002 0.14835 54 16 H 1S 0.00211 -0.00007 55 17 H 1S 0.00083 -0.00068 56 18 H 1S -0.00210 -0.00007 57 19 H 1S -0.00083 -0.00068 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX -0.01975 0.94268 3 1PY 0.00770 0.00488 0.95305 4 1PZ -0.01252 -0.00569 0.00076 0.96330 5 2 C 1S 0.28034 -0.01791 0.47535 -0.03279 1.08974 6 1PX -0.01789 0.14517 -0.01543 0.12151 -0.01975 7 1PY -0.47536 0.01546 -0.64837 0.03417 -0.00770 8 1PZ -0.03277 0.12151 -0.03412 0.37688 -0.01252 9 3 C 1S -0.01023 0.00392 -0.01298 0.00529 0.27604 10 1PX -0.01529 0.00686 -0.02296 0.00860 0.37500 11 1PY 0.01951 0.00840 0.02447 -0.01353 -0.24094 12 1PZ 0.01030 -0.00368 0.01376 -0.00095 -0.20258 13 4 C 1S -0.02513 0.01556 -0.00495 -0.00908 -0.00201 14 1PX -0.00453 -0.02541 -0.00576 -0.05889 -0.01730 15 1PY 0.01514 -0.01941 -0.01573 0.01172 -0.00028 16 1PZ 0.01566 -0.05260 0.01251 -0.11633 0.00982 17 5 C 1S -0.00201 0.00048 0.00201 -0.00401 -0.02513 18 1PX -0.01730 0.01560 0.01982 -0.00600 -0.00453 19 1PY 0.00028 -0.00730 0.00565 0.00396 -0.01514 20 1PZ 0.00982 0.00241 -0.00879 0.01458 0.01566 21 6 C 1S 0.27605 -0.36086 -0.21714 0.20107 -0.01023 22 1PX 0.37500 -0.32147 -0.27355 0.35488 -0.01529 23 1PY 0.24095 -0.27875 -0.07534 0.15615 -0.01951 24 1PZ -0.20259 0.32399 0.14071 0.17891 0.01030 25 7 C 1S 0.31229 0.42876 -0.23845 -0.07972 -0.01354 26 1PX -0.43246 -0.24953 0.35912 0.47771 0.00955 27 1PY 0.24960 0.38285 -0.03797 0.08128 -0.02612 28 1PZ 0.10438 0.35256 -0.01697 0.54653 0.00334 29 8 C 1S -0.01354 0.00170 -0.01526 0.01056 0.31230 30 1PX 0.00955 0.00646 0.02864 0.00538 -0.43244 31 1PY 0.02613 -0.01952 0.02546 -0.01094 -0.24963 32 1PZ 0.00334 0.00394 0.00788 -0.00244 0.10439 33 9 H 1S 0.04038 -0.00109 0.05943 -0.00653 -0.01545 34 10 H 1S 0.00624 -0.00530 0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05560 -0.03310 0.03255 0.00624 36 12 H 1S -0.01545 0.02231 0.00120 -0.01322 0.04038 37 13 S 1S -0.01455 -0.07022 -0.01799 -0.13235 -0.01455 38 1PX -0.01360 -0.01580 -0.00386 0.00973 -0.01360 39 1PY -0.00699 -0.04480 -0.01226 -0.08879 0.00700 40 1PZ 0.00205 0.00678 0.00322 0.02882 0.00205 41 1D 0 0.00011 0.00923 0.00176 0.01914 0.00011 42 1D+1 -0.00383 -0.01700 -0.00487 -0.03719 -0.00382 43 1D-1 0.00132 0.01279 0.00403 0.02432 -0.00132 44 1D+2 0.01006 0.02865 0.00690 0.03661 0.01006 45 1D-2 0.00312 0.01697 0.00286 0.02682 -0.00312 46 14 O 1S 0.00029 0.00682 0.00134 0.01032 0.00029 47 1PX 0.01238 0.02866 0.00492 0.03412 0.01238 48 1PY 0.00417 0.03523 0.00859 0.06991 -0.00418 49 1PZ -0.00415 -0.04189 -0.01070 -0.07771 -0.00415 50 15 O 1S 0.00627 0.01370 0.00272 0.01600 0.00627 51 1PX -0.01529 -0.04514 -0.00945 -0.07080 -0.01529 52 1PY 0.00117 0.03335 0.00947 0.06986 -0.00117 53 1PZ 0.00891 0.03400 0.00855 0.04862 0.00891 54 16 H 1S -0.01354 0.01201 -0.01504 0.03076 -0.00779 55 17 H 1S 0.05028 -0.00450 0.06755 -0.01672 -0.00524 56 18 H 1S -0.00779 -0.02189 0.01199 -0.02798 -0.01354 57 19 H 1S -0.00524 -0.01565 -0.00999 -0.00210 0.05028 6 7 8 9 10 6 1PX 0.94267 7 1PY -0.00488 0.95304 8 1PZ -0.00570 -0.00075 0.96327 9 3 C 1S -0.36087 0.21713 0.20106 1.11070 10 1PX -0.32149 0.27355 0.35487 0.00597 0.98471 11 1PY 0.27875 -0.07533 -0.15613 0.06962 0.00553 12 1PZ 0.32399 -0.14069 0.17890 0.00067 0.01957 13 4 C 1S 0.00048 -0.00201 -0.00401 0.31334 -0.38428 14 1PX 0.01561 -0.01982 -0.00599 0.39823 -0.17882 15 1PY 0.00730 0.00565 -0.00396 0.24793 -0.29283 16 1PZ 0.00241 0.00879 0.01459 -0.19380 0.51149 17 5 C 1S 0.01556 0.00495 -0.00908 0.00185 0.00236 18 1PX -0.02542 0.00576 -0.05888 -0.00824 0.00698 19 1PY 0.01940 -0.01573 -0.01173 -0.00487 0.02141 20 1PZ -0.05260 -0.01252 -0.11632 0.00070 -0.00657 21 6 C 1S 0.00392 0.01298 0.00529 -0.02083 -0.00141 22 1PX 0.00686 0.02296 0.00860 -0.00141 -0.07159 23 1PY -0.00840 0.02447 0.01353 -0.01449 -0.00296 24 1PZ -0.00368 -0.01376 -0.00096 0.00004 -0.10606 25 7 C 1S 0.00170 0.01526 0.01056 0.01940 0.02804 26 1PX 0.00646 -0.02864 0.00539 -0.03147 -0.02320 27 1PY 0.01953 0.02546 0.01094 0.01342 0.02641 28 1PZ 0.00394 -0.00788 -0.00244 -0.00475 0.01731 29 8 C 1S 0.42874 0.23848 -0.07976 -0.01885 -0.01371 30 1PX -0.24947 -0.35911 0.47772 0.02539 0.01823 31 1PY -0.38285 -0.03801 -0.08122 -0.01369 0.00582 32 1PZ 0.35259 0.01701 0.54657 -0.01009 -0.01439 33 9 H 1S 0.02231 -0.00120 -0.01322 0.56942 0.01401 34 10 H 1S -0.05560 0.03310 0.03255 -0.01937 0.01059 35 11 H 1S -0.00530 -0.00059 0.00452 0.03965 -0.04222 36 12 H 1S -0.00109 -0.05943 -0.00653 0.00815 0.00129 37 13 S 1S -0.07020 0.01798 -0.13231 0.00803 -0.00825 38 1PX -0.01580 0.00386 0.00972 -0.00448 0.00373 39 1PY 0.04481 -0.01225 0.08880 0.00624 -0.00789 40 1PZ 0.00678 -0.00321 0.02880 -0.00560 0.00301 41 1D 0 0.00923 -0.00176 0.01913 -0.00001 0.00237 42 1D+1 -0.01699 0.00487 -0.03717 0.00253 -0.00370 43 1D-1 -0.01278 0.00403 -0.02430 -0.00152 0.00115 44 1D+2 0.02865 -0.00690 0.03661 -0.00212 0.00149 45 1D-2 -0.01697 0.00286 -0.02683 -0.00095 0.00182 46 14 O 1S 0.00682 -0.00134 0.01031 0.00025 0.00017 47 1PX 0.02865 -0.00492 0.03410 -0.00072 0.00114 48 1PY -0.03525 0.00859 -0.06994 -0.00340 0.00461 49 1PZ -0.04186 0.01069 -0.07766 0.00305 -0.00619 50 15 O 1S 0.01370 -0.00272 0.01600 -0.00065 0.00002 51 1PX -0.04512 0.00944 -0.07077 0.00504 -0.00537 52 1PY -0.03335 0.00947 -0.06985 -0.00415 0.00356 53 1PZ 0.03400 -0.00855 0.04861 0.00009 0.00292 54 16 H 1S -0.02189 -0.01200 -0.02798 0.04779 0.06165 55 17 H 1S -0.01565 0.01000 -0.00209 -0.01807 -0.01893 56 18 H 1S 0.01201 0.01504 0.03076 0.00395 0.00382 57 19 H 1S -0.00449 -0.06754 -0.01672 -0.00635 -0.00952 11 12 13 14 15 11 1PY 1.07193 12 1PZ -0.00464 1.00486 13 4 C 1S -0.26723 0.18315 1.10810 14 1PX -0.29512 0.51108 -0.05935 1.03477 15 1PY -0.07355 0.13769 0.02674 -0.03376 0.99097 16 1PZ 0.13713 0.63707 0.02843 -0.02424 0.01698 17 5 C 1S 0.01294 -0.00130 0.26771 0.00948 -0.47845 18 1PX -0.00656 -0.00220 0.00947 0.14200 -0.00094 19 1PY 0.02069 -0.00846 0.47845 0.00097 -0.67068 20 1PZ 0.00615 0.00740 -0.00524 0.11332 0.00174 21 6 C 1S 0.01449 0.00004 0.00185 -0.00824 0.00487 22 1PX 0.00295 -0.10606 0.00236 0.00698 -0.02141 23 1PY 0.00792 -0.00157 -0.01294 0.00656 0.02069 24 1PZ 0.00156 -0.23766 -0.00130 -0.00220 0.00846 25 7 C 1S -0.01743 -0.00334 0.00419 -0.00092 -0.00003 26 1PX 0.02679 0.05382 -0.00627 -0.00357 0.00248 27 1PY -0.00884 0.01535 0.00514 -0.00217 -0.00208 28 1PZ 0.00470 0.05289 0.00195 -0.00010 -0.00038 29 8 C 1S -0.00698 0.00858 0.02301 0.01513 0.01549 30 1PX -0.01517 -0.01721 -0.02770 -0.07459 -0.02149 31 1PY -0.00520 -0.00403 -0.00829 0.01708 -0.00613 32 1PZ 0.00827 -0.00627 0.00536 -0.06736 0.00294 33 9 H 1S 0.79723 -0.00138 -0.01629 -0.01335 -0.00331 34 10 H 1S 0.01372 -0.00318 0.57105 -0.63455 0.37242 35 11 H 1S -0.02948 0.01965 -0.01936 -0.00214 0.02299 36 12 H 1S -0.00306 0.00018 0.04777 0.00337 -0.07319 37 13 S 1S -0.00737 -0.04693 -0.00060 0.02917 0.00067 38 1PX 0.00233 0.01877 -0.00044 -0.00748 -0.00014 39 1PY -0.00273 -0.03570 -0.00094 -0.01976 -0.00104 40 1PZ 0.00263 0.02123 0.00040 -0.00667 0.00000 41 1D 0 0.00070 0.00643 -0.00010 -0.00504 -0.00018 42 1D+1 -0.00174 -0.01538 -0.00013 0.00880 0.00006 43 1D-1 0.00053 0.00604 0.00027 0.00452 0.00023 44 1D+2 0.00227 0.01201 0.00054 -0.00684 -0.00011 45 1D-2 0.00037 0.00611 0.00013 0.00470 0.00014 46 14 O 1S 0.00025 0.00034 -0.00003 -0.00207 -0.00006 47 1PX 0.00198 0.00865 0.00046 -0.00678 -0.00017 48 1PY 0.00142 0.01910 0.00069 0.01463 0.00058 49 1PZ -0.00320 -0.02503 -0.00010 0.01803 0.00036 50 15 O 1S 0.00074 0.00313 0.00032 -0.00221 -0.00002 51 1PX -0.00415 -0.02897 -0.00099 0.01573 0.00009 52 1PY 0.00212 0.01977 0.00061 0.01443 0.00084 53 1PZ 0.00118 0.00901 0.00018 -0.00911 -0.00023 54 16 H 1S -0.02704 -0.00882 -0.00636 -0.00437 -0.00363 55 17 H 1S 0.01237 0.00137 0.00447 0.00692 0.00098 56 18 H 1S -0.00413 -0.00421 -0.00222 -0.00724 0.00271 57 19 H 1S 0.00740 0.00218 -0.00125 0.00192 -0.00139 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S -0.00523 1.10810 18 1PX 0.11332 -0.05935 1.03477 19 1PY -0.00171 -0.02674 0.03376 0.99098 20 1PZ 0.31931 0.02843 -0.02424 -0.01698 0.99166 21 6 C 1S 0.00070 0.31334 0.39824 -0.24792 -0.19379 22 1PX -0.00656 -0.38429 -0.17885 0.29284 0.51148 23 1PY -0.00615 0.26722 0.29512 -0.07354 -0.13709 24 1PZ 0.00741 0.18314 0.51107 -0.13765 0.63708 25 7 C 1S -0.00616 0.02301 0.01513 -0.01549 -0.03752 26 1PX -0.00633 -0.02771 -0.07460 0.02149 -0.07739 27 1PY -0.01043 0.00829 -0.01709 -0.00613 -0.06648 28 1PZ -0.00557 0.00536 -0.06736 -0.00295 -0.15314 29 8 C 1S -0.03751 0.00419 -0.00092 0.00003 -0.00616 30 1PX -0.07739 -0.00627 -0.00356 -0.00248 -0.00633 31 1PY 0.06647 -0.00514 0.00217 -0.00208 0.01043 32 1PZ -0.15314 0.00195 -0.00009 0.00038 -0.00556 33 9 H 1S 0.00676 0.04777 0.00337 0.07319 0.00015 34 10 H 1S 0.30812 -0.01936 -0.00214 -0.02299 0.00106 35 11 H 1S 0.00106 0.57105 -0.63454 -0.37243 0.30812 36 12 H 1S 0.00015 -0.01629 -0.01335 0.00331 0.00676 37 13 S 1S 0.06309 -0.00060 0.02917 -0.00066 0.06311 38 1PX -0.01378 -0.00044 -0.00749 0.00014 -0.01378 39 1PY -0.03582 0.00094 0.01976 -0.00104 0.03581 40 1PZ -0.01484 0.00040 -0.00668 0.00000 -0.01485 41 1D 0 -0.01028 -0.00010 -0.00505 0.00018 -0.01028 42 1D+1 0.01869 -0.00013 0.00880 -0.00006 0.01869 43 1D-1 0.00839 -0.00027 -0.00453 0.00023 -0.00840 44 1D+2 -0.01611 0.00054 -0.00685 0.00011 -0.01611 45 1D-2 0.00926 -0.00013 -0.00470 0.00014 -0.00925 46 14 O 1S -0.00436 -0.00003 -0.00207 0.00006 -0.00437 47 1PX -0.01555 0.00046 -0.00678 0.00017 -0.01556 48 1PY 0.02739 -0.00069 -0.01462 0.00058 -0.02738 49 1PZ 0.03842 -0.00010 0.01804 -0.00036 0.03844 50 15 O 1S -0.00569 0.00032 -0.00221 0.00002 -0.00570 51 1PX 0.03569 -0.00099 0.01574 -0.00009 0.03570 52 1PY 0.02672 -0.00061 -0.01443 0.00084 -0.02673 53 1PZ -0.02010 0.00018 -0.00911 0.00022 -0.02010 54 16 H 1S 0.01405 -0.00222 -0.00724 -0.00271 -0.01303 55 17 H 1S 0.00052 -0.00125 0.00192 0.00139 0.00724 56 18 H 1S -0.01303 -0.00635 -0.00437 0.00363 0.01405 57 19 H 1S 0.00723 0.00447 0.00692 -0.00098 0.00052 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00597 0.98471 23 1PY -0.06962 -0.00554 1.07193 24 1PZ 0.00068 0.01957 0.00464 1.00486 25 7 C 1S -0.01885 -0.01371 0.00698 0.00858 1.13338 26 1PX 0.02539 0.01823 0.01517 -0.01721 0.05874 27 1PY 0.01369 -0.00582 -0.00520 0.00403 -0.02240 28 1PZ -0.01009 -0.01439 -0.00827 -0.00627 -0.00431 29 8 C 1S 0.01940 0.02804 0.01743 -0.00335 -0.02737 30 1PX -0.03147 -0.02320 -0.02679 0.05381 -0.02953 31 1PY -0.01342 -0.02641 -0.00884 -0.01534 0.02994 32 1PZ -0.00475 0.01730 -0.00470 0.05289 -0.03006 33 9 H 1S 0.00815 0.00129 0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04222 0.02948 0.01965 0.00506 35 11 H 1S -0.01937 0.01059 -0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 0.01404 -0.79723 -0.00136 -0.01044 37 13 S 1S 0.00803 -0.00824 0.00737 -0.04692 0.01955 38 1PX -0.00448 0.00373 -0.00233 0.01877 -0.04646 39 1PY -0.00625 0.00789 -0.00272 0.03571 -0.07750 40 1PZ -0.00560 0.00301 -0.00263 0.02123 -0.04703 41 1D 0 -0.00001 0.00236 -0.00070 0.00643 0.00119 42 1D+1 0.00253 -0.00370 0.00174 -0.01538 0.01409 43 1D-1 0.00152 -0.00115 0.00053 -0.00603 0.01846 44 1D+2 -0.00212 0.00149 -0.00227 0.01201 0.00044 45 1D-2 0.00095 -0.00182 0.00037 -0.00612 0.01903 46 14 O 1S 0.00025 0.00017 -0.00025 0.00034 0.00692 47 1PX -0.00072 0.00114 -0.00198 0.00865 0.01724 48 1PY 0.00341 -0.00461 0.00142 -0.01911 0.03517 49 1PZ 0.00305 -0.00618 0.00320 -0.02502 0.00560 50 15 O 1S -0.00065 0.00002 -0.00074 0.00313 0.00243 51 1PX 0.00504 -0.00537 0.00415 -0.02897 0.01713 52 1PY 0.00415 -0.00356 0.00212 -0.01977 0.03861 53 1PZ 0.00009 0.00292 -0.00118 0.00900 0.02211 54 16 H 1S 0.00395 0.00382 0.00413 -0.00421 0.00247 55 17 H 1S -0.00635 -0.00952 -0.00740 0.00218 0.01073 56 18 H 1S 0.04779 0.06165 0.02704 -0.00882 0.55583 57 19 H 1S -0.01807 -0.01893 -0.01236 0.00137 0.54795 26 27 28 29 30 26 1PX 1.05872 27 1PY 0.03757 1.13169 28 1PZ -0.01734 -0.03949 1.08869 29 8 C 1S -0.02952 -0.02993 -0.03004 1.13338 30 1PX -0.10363 -0.06570 -0.12682 0.05874 1.05873 31 1PY 0.06568 0.04647 0.09621 0.02240 -0.03758 32 1PZ -0.12683 -0.09623 -0.22582 -0.00432 -0.01733 33 9 H 1S 0.01042 -0.00586 0.00196 -0.01044 0.01272 34 10 H 1S -0.00820 0.00177 -0.00153 -0.00722 0.01057 35 11 H 1S 0.01057 -0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01273 -0.00554 0.00572 -0.00701 0.01042 37 13 S 1S 0.10266 0.07490 0.17022 0.01954 0.10265 38 1PX -0.06853 -0.07569 -0.12120 -0.04644 -0.06852 39 1PY -0.14744 -0.09143 -0.17890 0.07748 0.14742 40 1PZ -0.09044 -0.07759 -0.08644 -0.04701 -0.09043 41 1D 0 -0.00527 -0.00123 -0.03466 0.00119 -0.00527 42 1D+1 0.04029 0.03355 0.05669 0.01408 0.04029 43 1D-1 0.03402 0.02352 0.03137 -0.01846 -0.03403 44 1D+2 -0.01961 -0.00081 -0.02278 0.00044 -0.01961 45 1D-2 0.03004 0.02434 0.04091 -0.01902 -0.03004 46 14 O 1S 0.00654 0.00616 -0.00631 0.00692 0.00653 47 1PX 0.00913 0.01473 0.00463 0.01723 0.00913 48 1PY 0.06264 0.03785 0.07391 -0.03516 -0.06263 49 1PZ 0.04615 0.03093 0.10250 0.00561 0.04618 50 15 O 1S -0.00395 0.00213 0.00408 0.00243 -0.00395 51 1PX 0.05697 0.03383 0.06250 0.01713 0.05697 52 1PY 0.06322 0.03949 0.07016 -0.03861 -0.06323 53 1PZ 0.00251 0.01057 -0.02375 0.02211 0.00251 54 16 H 1S 0.00428 0.01404 0.00305 0.55583 0.51528 55 17 H 1S 0.01281 0.00982 0.00979 0.54795 0.06018 56 18 H 1S 0.51522 0.28469 -0.54307 0.00247 0.00428 57 19 H 1S 0.06022 -0.78899 0.18941 0.01073 0.01281 31 32 33 34 35 31 1PY 1.13170 32 1PZ 0.03948 1.08871 33 9 H 1S 0.00554 0.00572 0.84451 34 10 H 1S 0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S -0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S 0.00587 0.00195 0.01121 -0.01292 -0.01430 37 13 S 1S -0.07488 0.17022 -0.00317 0.00226 0.00226 38 1PX 0.07566 -0.12118 -0.00050 -0.00054 -0.00054 39 1PY -0.09141 0.17887 0.00169 0.00166 -0.00166 40 1PZ 0.07758 -0.08644 0.00021 -0.00089 -0.00089 41 1D 0 0.00123 -0.03466 0.00051 -0.00017 -0.00017 42 1D+1 -0.03354 0.05670 -0.00085 0.00054 0.00054 43 1D-1 0.02352 -0.03138 -0.00043 -0.00033 0.00033 44 1D+2 0.00081 -0.02278 0.00119 -0.00076 -0.00076 45 1D-2 0.02433 -0.04090 -0.00036 -0.00019 0.00019 46 14 O 1S -0.00615 -0.00632 0.00039 -0.00005 -0.00005 47 1PX -0.01472 0.00462 0.00080 -0.00068 -0.00068 48 1PY 0.03784 -0.07389 -0.00075 -0.00094 0.00094 49 1PZ -0.03094 0.10253 -0.00213 0.00097 0.00097 50 15 O 1S -0.00213 0.00408 0.00048 -0.00029 -0.00029 51 1PX -0.03383 0.06251 -0.00174 0.00153 0.00153 52 1PY 0.03949 -0.07017 -0.00095 -0.00112 0.00112 53 1PZ -0.01057 -0.02374 0.00164 -0.00035 -0.00035 54 16 H 1S -0.28470 -0.54301 0.00342 0.01017 0.00078 55 17 H 1S 0.78899 0.18939 0.01782 -0.00398 -0.00033 56 18 H 1S -0.01405 0.00305 -0.00253 0.00078 0.01017 57 19 H 1S -0.00983 0.00980 0.00889 -0.00033 -0.00398 36 37 38 39 40 36 12 H 1S 0.84451 37 13 S 1S -0.00317 1.80219 38 1PX -0.00050 -0.17373 0.81623 39 1PY -0.00169 -0.00002 0.00001 0.75530 40 1PZ 0.00021 -0.15799 0.06319 0.00001 0.80755 41 1D 0 0.00051 -0.05186 -0.00850 0.00000 0.11630 42 1D+1 -0.00085 0.13575 -0.07306 -0.00002 -0.05050 43 1D-1 0.00043 -0.00002 0.00001 0.03018 0.00002 44 1D+2 0.00119 -0.06573 0.11427 0.00000 0.03132 45 1D-2 0.00036 0.00001 0.00000 0.03305 -0.00001 46 14 O 1S 0.00039 0.07161 -0.08021 0.00004 0.35349 47 1PX 0.00081 0.13797 0.44848 0.00003 0.31127 48 1PY 0.00075 -0.00003 0.00002 0.62574 -0.00017 49 1PZ -0.00213 -0.19769 0.18981 -0.00016 -0.63401 50 15 O 1S 0.00048 0.07018 0.34372 0.00000 -0.12035 51 1PX -0.00174 -0.16718 -0.55682 -0.00001 0.30140 52 1PY 0.00095 0.00001 0.00000 0.61760 -0.00003 53 1PZ 0.00164 0.16500 0.43000 -0.00002 0.36536 54 16 H 1S -0.00253 -0.02233 -0.00141 0.03520 -0.04016 55 17 H 1S 0.00889 0.00856 -0.00118 0.00878 0.00353 56 18 H 1S 0.00342 -0.02235 -0.00140 -0.03519 -0.04016 57 19 H 1S 0.01782 0.00855 -0.00118 -0.00879 0.00353 41 42 43 44 45 41 1D 0 0.10744 42 1D+1 -0.06041 0.20239 43 1D-1 0.00001 -0.00001 0.05506 44 1D+2 -0.01224 -0.08837 0.00000 0.06768 45 1D-2 0.00000 0.00002 -0.03296 0.00000 0.04646 46 14 O 1S 0.09144 -0.08085 0.00002 0.02392 -0.00001 47 1PX 0.20521 0.23503 0.00003 -0.16330 0.00003 48 1PY -0.00008 0.00006 0.26987 -0.00004 -0.12250 49 1PZ -0.21279 0.30875 -0.00009 -0.09411 0.00005 50 15 O 1S -0.00682 -0.09605 0.00001 0.08108 -0.00001 51 1PX -0.07106 0.35694 -0.00002 -0.18455 0.00002 52 1PY 0.00000 0.00001 -0.15489 0.00001 0.25313 53 1PZ -0.27884 0.12298 -0.00002 0.14224 0.00000 54 16 H 1S 0.02073 -0.00508 -0.01396 0.00664 -0.00676 55 17 H 1S -0.00542 -0.00288 0.00124 -0.00529 0.00041 56 18 H 1S 0.02074 -0.00509 0.01397 0.00664 0.00676 57 19 H 1S -0.00542 -0.00288 -0.00124 -0.00529 -0.00041 46 47 48 49 50 46 14 O 1S 1.87480 47 1PX -0.07787 1.66802 48 1PY 0.00003 0.00002 1.63599 49 1PZ 0.24879 0.12493 -0.00002 1.46492 50 15 O 1S 0.04361 -0.08598 -0.00001 -0.06968 1.87418 51 1PX -0.07837 0.10782 0.00003 0.08429 0.23522 52 1PY -0.00001 -0.00001 -0.27593 0.00006 0.00000 53 1PZ -0.07539 -0.25510 0.00005 0.13329 -0.10836 54 16 H 1S 0.01323 0.01698 -0.01853 -0.03151 0.00335 55 17 H 1S -0.00181 -0.00366 -0.00358 0.00288 0.00022 56 18 H 1S 0.01323 0.01698 0.01851 -0.03153 0.00335 57 19 H 1S -0.00181 -0.00365 0.00359 0.00287 0.00022 51 52 53 54 55 51 1PX 1.51543 52 1PY 0.00001 1.64423 53 1PZ 0.14689 0.00001 1.63885 54 16 H 1S -0.01412 -0.01577 0.01424 0.82429 55 17 H 1S -0.00223 -0.00300 -0.00524 0.01028 0.83412 56 18 H 1S -0.01412 0.01577 0.01425 0.03620 0.00040 57 19 H 1S -0.00223 0.00301 -0.00524 0.00040 0.00325 56 57 56 18 H 1S 0.82429 57 19 H 1S 0.01028 0.83413 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95305 4 1PZ 0.00000 0.00000 0.00000 0.96330 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08974 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.94267 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96327 9 3 C 1S 0.00000 0.00000 0.00000 1.11070 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.07193 12 1PZ 0.00000 1.00486 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03477 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99097 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.99165 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99098 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99166 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.11069 22 1PX 0.00000 0.98471 23 1PY 0.00000 0.00000 1.07193 24 1PZ 0.00000 0.00000 0.00000 1.00486 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.05872 27 1PY 0.00000 1.13169 28 1PZ 0.00000 0.00000 1.08869 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.13170 32 1PZ 0.00000 1.08871 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.84451 37 13 S 1S 0.00000 1.80219 38 1PX 0.00000 0.00000 0.81623 39 1PY 0.00000 0.00000 0.00000 0.75530 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.80755 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D 0 0.10744 42 1D+1 0.00000 0.20239 43 1D-1 0.00000 0.00000 0.05506 44 1D+2 0.00000 0.00000 0.00000 0.06768 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04646 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.87480 47 1PX 0.00000 1.66802 48 1PY 0.00000 0.00000 1.63599 49 1PZ 0.00000 0.00000 0.00000 1.46492 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87418 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.51543 52 1PY 0.00000 1.64423 53 1PZ 0.00000 0.00000 1.63885 54 16 H 1S 0.00000 0.00000 0.00000 0.82429 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 0.82429 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96327 9 3 C 1S 1.11070 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13169 28 1PZ 1.08869 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13170 32 1PZ 1.08871 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 S 1S 1.80219 38 1PX 0.81623 39 1PY 0.75530 40 1PZ 0.80755 41 1D 0 0.10744 42 1D+1 0.20239 43 1D-1 0.05506 44 1D+2 0.06768 45 1D-2 0.04646 46 14 O 1S 1.87480 47 1PX 1.66802 48 1PY 1.63599 49 1PZ 1.46492 50 15 O 1S 1.87418 51 1PX 1.51543 52 1PY 1.64423 53 1PZ 1.63885 54 16 H 1S 0.82429 55 17 H 1S 0.83412 56 18 H 1S 0.82429 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172187 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.412486 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.660309 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824288 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824287 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051232 2 C 0.051280 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172187 7 C -0.412486 8 C -0.412515 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051280 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0005 Z= -1.9519 Tot= 3.7690 N-N= 3.377042978724D+02 E-N=-6.035078457115D+02 KE=-3.434108532413D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179078 -0.911257 2 O -1.109509 -1.101031 3 O -1.091813 -0.871286 4 O -1.031662 -1.024882 5 O -0.997353 -1.002876 6 O -0.910160 -0.910251 7 O -0.858946 -0.859459 8 O -0.782182 -0.777059 9 O -0.736725 -0.735604 10 O -0.731238 -0.607835 11 O -0.640868 -0.624417 12 O -0.619890 -0.575831 13 O -0.601207 -0.606880 14 O -0.554925 -0.472047 15 O -0.552543 -0.403008 16 O -0.541587 -0.426874 17 O -0.537178 -0.519987 18 O -0.532711 -0.426680 19 O -0.521923 -0.533820 20 O -0.512244 -0.481282 21 O -0.481921 -0.442157 22 O -0.466787 -0.448288 23 O -0.443616 -0.438854 24 O -0.435120 -0.269255 25 O -0.431643 -0.268673 26 O -0.415200 -0.381874 27 O -0.398925 -0.404903 28 O -0.329455 -0.292849 29 O -0.329420 -0.351325 30 V -0.054826 -0.293584 31 V -0.015575 -0.176715 32 V 0.016262 -0.263498 33 V 0.027776 -0.230664 34 V 0.046692 -0.097489 35 V 0.082046 -0.238587 36 V 0.102074 -0.037275 37 V 0.130756 -0.214246 38 V 0.134054 -0.206945 39 V 0.148535 -0.229284 40 V 0.159644 -0.195991 41 V 0.169949 -0.217896 42 V 0.175810 -0.197580 43 V 0.183568 -0.207579 44 V 0.196631 -0.235363 45 V 0.197516 -0.222730 46 V 0.201926 -0.240592 47 V 0.204240 -0.244122 48 V 0.208177 -0.268428 49 V 0.213877 -0.230337 50 V 0.215097 -0.230319 51 V 0.215312 -0.232400 52 V 0.220599 -0.225023 53 V 0.289594 -0.077290 54 V 0.293016 -0.123735 55 V 0.301278 -0.085659 56 V 0.302200 -0.106752 57 V 0.337487 -0.036261 Total kinetic energy from orbitals=-3.434108532413D+01 1|1| IMPERIAL COLLEGE-CHWS-279|FTS|RPM6|ZDO|C8H8O2S1|VHP115|14-Dec-201 7|0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=gri d=ultrafine pop=full gfprint||Title Card Required||0,1|C,-0.295729801, 0.4458810422,0.0095088942|C,-0.2993918732,1.9056980152,0.0245709692|C, -1.4435135526,2.5802950285,0.6243540908|C,-2.4901560007,1.8828509702,1 .1281848836|C,-2.4865213751,0.434934348,1.1132363411|C,-1.4364115474,- 0.2466935464,0.5951716139|C,0.8450525926,-0.2310373678,-0.3495479177|C ,0.8379199507,2.5956223885,-0.3203978607|H,-1.4285225439,3.6700303656, 0.6353355718|H,-3.3558480171,2.384074608,1.5599684769|H,-3.3496650355, -0.0794377328,1.5345296628|H,-1.4159470783,-1.3363343183,0.5836543213| S,2.1749858573,1.1715728676,1.0192321533|O,1.7938759389,1.1566170374,2 .3911022075|O,3.4865866362,1.1806013179,0.4604682669|H,1.5270332626,2. 284359298,-1.0997408657|H,0.9527431011,3.6458897664,-0.0778707739|H,1. 5324668602,0.0996928118,-1.1223579121|H,0.9651629853,-1.2855047898,-0. 1287671232||Version=EM64W-G09RevD.01|State=1-A|HF=0.0040017|RMSD=2.095 e-009|RMSF=2.468e-005|Dipole=-1.2726953,0.004491,-0.7609293|PG=C01 [X( C8H8O2S1)]||@ THE UNDERLYING PHYSICAL LAWS NECESSARY FOR THE MATHEMATICAL THEORY OF A LARGE PART OF PHYSICS AND THE WHOLE OF CHEMISTRY ARE THUS COMPLETELY KNOWN, AND THE DIFFICULTY IS ONLY THAT THE EXACT APPLICATION OF THESE LAWS LEADS TO EQUATIONS MUCH TOO COMPLICATED TO BE SOLUBLE. -- P. A. M. DIRAC, 1929 Job cpu time: 0 days 0 hours 0 minutes 9.0 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Dec 14 19:57:44 2017. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,24=100,25=1,41=3900000,70=2,71=2,75=-5,116=1,135=40,140=1/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_pm6TScalc_vhp115.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.295729801,0.4458810422,0.0095088942 C,0,-0.2993918732,1.9056980152,0.0245709692 C,0,-1.4435135526,2.5802950285,0.6243540908 C,0,-2.4901560007,1.8828509702,1.1281848836 C,0,-2.4865213751,0.434934348,1.1132363411 C,0,-1.4364115474,-0.2466935464,0.5951716139 C,0,0.8450525926,-0.2310373678,-0.3495479177 C,0,0.8379199507,2.5956223885,-0.3203978607 H,0,-1.4285225439,3.6700303656,0.6353355718 H,0,-3.3558480171,2.384074608,1.5599684769 H,0,-3.3496650355,-0.0794377328,1.5345296628 H,0,-1.4159470783,-1.3363343183,0.5836543213 S,0,2.1749858573,1.1715728676,1.0192321533 O,0,1.7938759389,1.1566170374,2.3911022075 O,0,3.4865866362,1.1806013179,0.4604682669 H,0,1.5270332626,2.284359298,-1.0997408657 H,0,0.9527431011,3.6458897664,-0.0778707739 H,0,1.5324668602,0.0996928118,-1.1223579121 H,0,0.9651629853,-1.2855047898,-0.1287671232 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4573 calculate D2E/DX2 analytically ! ! R3 R(1,7) 1.3742 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4573 calculate D2E/DX2 analytically ! ! R5 R(2,8) 1.3742 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3549 calculate D2E/DX2 analytically ! ! R7 R(3,9) 1.0899 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.448 calculate D2E/DX2 analytically ! ! R9 R(4,10) 1.0895 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3549 calculate D2E/DX2 analytically ! ! R11 R(5,11) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(6,12) 1.0899 calculate D2E/DX2 analytically ! ! R13 R(7,13) 2.3685 calculate D2E/DX2 analytically ! ! R14 R(7,18) 1.0859 calculate D2E/DX2 analytically ! ! R15 R(7,19) 1.084 calculate D2E/DX2 analytically ! ! R16 R(8,13) 2.3686 calculate D2E/DX2 analytically ! ! R17 R(8,16) 1.0859 calculate D2E/DX2 analytically ! ! R18 R(8,17) 1.084 calculate D2E/DX2 analytically ! ! R19 R(13,14) 1.4239 calculate D2E/DX2 analytically ! ! R20 R(13,15) 1.4257 calculate D2E/DX2 analytically ! ! R21 R(13,16) 2.4796 calculate D2E/DX2 analytically ! ! R22 R(13,18) 2.4795 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 117.9758 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 119.8234 calculate D2E/DX2 analytically ! ! A3 A(6,1,7) 121.3767 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 117.975 calculate D2E/DX2 analytically ! ! A5 A(1,2,8) 119.8251 calculate D2E/DX2 analytically ! ! A6 A(3,2,8) 121.3759 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.4146 calculate D2E/DX2 analytically ! ! A8 A(2,3,9) 117.1407 calculate D2E/DX2 analytically ! ! A9 A(4,3,9) 121.4372 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.5941 calculate D2E/DX2 analytically ! ! A11 A(3,4,10) 121.6242 calculate D2E/DX2 analytically ! ! A12 A(5,4,10) 117.7811 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.5939 calculate D2E/DX2 analytically ! ! A14 A(4,5,11) 117.7812 calculate D2E/DX2 analytically ! ! A15 A(6,5,11) 121.6243 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 121.4144 calculate D2E/DX2 analytically ! ! A17 A(1,6,12) 117.1409 calculate D2E/DX2 analytically ! ! A18 A(5,6,12) 121.4371 calculate D2E/DX2 analytically ! ! A19 A(1,7,13) 91.3422 calculate D2E/DX2 analytically ! ! A20 A(1,7,18) 124.1543 calculate D2E/DX2 analytically ! ! A21 A(1,7,19) 121.1928 calculate D2E/DX2 analytically ! ! A22 A(13,7,19) 113.3373 calculate D2E/DX2 analytically ! ! A23 A(18,7,19) 111.7821 calculate D2E/DX2 analytically ! ! A24 A(2,8,13) 91.3387 calculate D2E/DX2 analytically ! ! A25 A(2,8,16) 124.1571 calculate D2E/DX2 analytically ! ! A26 A(2,8,17) 121.1931 calculate D2E/DX2 analytically ! ! A27 A(13,8,17) 113.3393 calculate D2E/DX2 analytically ! ! A28 A(16,8,17) 111.7821 calculate D2E/DX2 analytically ! ! A29 A(7,13,8) 73.2743 calculate D2E/DX2 analytically ! ! A30 A(7,13,14) 113.5963 calculate D2E/DX2 analytically ! ! A31 A(7,13,15) 107.0875 calculate D2E/DX2 analytically ! ! A32 A(7,13,16) 67.9855 calculate D2E/DX2 analytically ! ! A33 A(8,13,14) 113.5868 calculate D2E/DX2 analytically ! ! A34 A(8,13,15) 107.0886 calculate D2E/DX2 analytically ! ! A35 A(8,13,18) 67.9839 calculate D2E/DX2 analytically ! ! A36 A(14,13,15) 128.6017 calculate D2E/DX2 analytically ! ! A37 A(14,13,16) 139.299 calculate D2E/DX2 analytically ! ! A38 A(14,13,18) 139.3096 calculate D2E/DX2 analytically ! ! A39 A(15,13,16) 84.4125 calculate D2E/DX2 analytically ! ! A40 A(15,13,18) 84.4118 calculate D2E/DX2 analytically ! ! A41 A(16,13,18) 52.2794 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0004 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,8) 169.7519 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,3) -169.7503 calculate D2E/DX2 analytically ! ! D4 D(7,1,2,8) 0.0013 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 1.4511 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,12) -179.532 calculate D2E/DX2 analytically ! ! D7 D(7,1,6,5) 171.0342 calculate D2E/DX2 analytically ! ! D8 D(7,1,6,12) -9.9488 calculate D2E/DX2 analytically ! ! D9 D(2,1,7,13) 45.4575 calculate D2E/DX2 analytically ! ! D10 D(2,1,7,18) -36.8048 calculate D2E/DX2 analytically ! ! D11 D(2,1,7,19) 163.9736 calculate D2E/DX2 analytically ! ! D12 D(6,1,7,13) -123.9363 calculate D2E/DX2 analytically ! ! D13 D(6,1,7,18) 153.8013 calculate D2E/DX2 analytically ! ! D14 D(6,1,7,19) -5.4202 calculate D2E/DX2 analytically ! ! D15 D(1,2,3,4) -1.4515 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,9) 179.5315 calculate D2E/DX2 analytically ! ! D17 D(8,2,3,4) -171.0358 calculate D2E/DX2 analytically ! ! D18 D(8,2,3,9) 9.9471 calculate D2E/DX2 analytically ! ! D19 D(1,2,8,13) -45.4555 calculate D2E/DX2 analytically ! ! D20 D(1,2,8,16) 36.796 calculate D2E/DX2 analytically ! ! D21 D(1,2,8,17) -163.9718 calculate D2E/DX2 analytically ! ! D22 D(3,2,8,13) 123.9393 calculate D2E/DX2 analytically ! ! D23 D(3,2,8,16) -153.8092 calculate D2E/DX2 analytically ! ! D24 D(3,2,8,17) 5.4231 calculate D2E/DX2 analytically ! ! D25 D(2,3,4,5) 1.4888 calculate D2E/DX2 analytically ! ! D26 D(2,3,4,10) -178.8024 calculate D2E/DX2 analytically ! ! D27 D(9,3,4,5) -179.5364 calculate D2E/DX2 analytically ! ! D28 D(9,3,4,10) 0.1724 calculate D2E/DX2 analytically ! ! D29 D(3,4,5,6) 0.0003 calculate D2E/DX2 analytically ! ! D30 D(3,4,5,11) 179.72 calculate D2E/DX2 analytically ! ! D31 D(10,4,5,6) -179.7194 calculate D2E/DX2 analytically ! ! D32 D(10,4,5,11) 0.0003 calculate D2E/DX2 analytically ! ! D33 D(4,5,6,1) -1.4891 calculate D2E/DX2 analytically ! ! D34 D(4,5,6,12) 179.5362 calculate D2E/DX2 analytically ! ! D35 D(11,5,6,1) 178.8022 calculate D2E/DX2 analytically ! ! D36 D(11,5,6,12) -0.1725 calculate D2E/DX2 analytically ! ! D37 D(1,7,13,8) -50.4043 calculate D2E/DX2 analytically ! ! D38 D(1,7,13,14) 58.5414 calculate D2E/DX2 analytically ! ! D39 D(1,7,13,15) -153.6206 calculate D2E/DX2 analytically ! ! D40 D(1,7,13,16) -77.1628 calculate D2E/DX2 analytically ! ! D41 D(19,7,13,8) -175.4571 calculate D2E/DX2 analytically ! ! D42 D(19,7,13,14) -66.5114 calculate D2E/DX2 analytically ! ! D43 D(19,7,13,15) 81.3267 calculate D2E/DX2 analytically ! ! D44 D(19,7,13,16) 157.7844 calculate D2E/DX2 analytically ! ! D45 D(2,8,13,7) 50.4045 calculate D2E/DX2 analytically ! ! D46 D(2,8,13,14) -58.5534 calculate D2E/DX2 analytically ! ! D47 D(2,8,13,15) 153.6192 calculate D2E/DX2 analytically ! ! D48 D(2,8,13,18) 77.1635 calculate D2E/DX2 analytically ! ! D49 D(17,8,13,7) 175.4563 calculate D2E/DX2 analytically ! ! D50 D(17,8,13,14) 66.4985 calculate D2E/DX2 analytically ! ! D51 D(17,8,13,15) -81.3289 calculate D2E/DX2 analytically ! ! D52 D(17,8,13,18) -157.7847 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.295730 0.445881 0.009509 2 6 0 -0.299392 1.905698 0.024571 3 6 0 -1.443514 2.580295 0.624354 4 6 0 -2.490156 1.882851 1.128185 5 6 0 -2.486521 0.434934 1.113236 6 6 0 -1.436412 -0.246694 0.595172 7 6 0 0.845053 -0.231037 -0.349548 8 6 0 0.837920 2.595622 -0.320398 9 1 0 -1.428523 3.670030 0.635336 10 1 0 -3.355848 2.384075 1.559968 11 1 0 -3.349665 -0.079438 1.534530 12 1 0 -1.415947 -1.336334 0.583654 13 16 0 2.174986 1.171573 1.019232 14 8 0 1.793876 1.156617 2.391102 15 8 0 3.486587 1.180601 0.460468 16 1 0 1.527033 2.284359 -1.099741 17 1 0 0.952743 3.645890 -0.077871 18 1 0 1.532467 0.099693 -1.122358 19 1 0 0.965163 -1.285505 -0.128767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.459899 0.000000 3 C 2.500233 1.457338 0.000000 4 C 2.851635 2.453148 1.354893 0.000000 5 C 2.453141 2.851644 2.435045 1.447998 0.000000 6 C 1.457332 2.500238 2.827148 2.435044 1.354894 7 C 1.374236 2.452622 3.753613 4.216140 3.699005 8 C 2.452629 1.374219 2.469358 3.698990 4.216134 9 H 3.474193 2.181934 1.089894 2.136346 3.437091 10 H 3.940158 3.453725 2.137966 1.089534 2.180469 11 H 3.453718 3.940166 3.396470 2.180470 1.089534 12 H 2.181931 3.474197 3.916938 3.437091 2.136347 13 S 2.765973 2.766014 3.903071 4.720311 4.720288 14 O 3.247089 3.247054 3.953347 4.524965 4.524994 15 O 3.879316 3.879356 5.127562 6.054788 6.054762 16 H 2.816541 2.177910 3.447351 4.611146 4.942293 17 H 3.436041 2.146300 2.714896 4.051719 4.853608 18 H 2.177905 2.816524 4.249806 4.942276 4.611132 19 H 2.146315 3.436042 4.616635 4.853621 4.051741 6 7 8 9 10 6 C 0.000000 7 C 2.469376 0.000000 8 C 3.753613 2.826819 0.000000 9 H 3.916938 4.621414 2.684128 0.000000 10 H 3.396470 5.304020 4.600893 2.494637 0.000000 11 H 2.137968 4.600912 5.304015 4.307882 2.463651 12 H 1.089894 2.684151 4.621419 5.006647 4.307882 13 S 3.903011 2.368459 2.368601 4.401697 5.687942 14 O 3.953404 3.215123 3.215093 4.447900 5.358833 15 O 5.127497 3.102669 3.102817 5.512362 7.033929 16 H 4.249819 2.712030 1.085881 3.696740 5.561162 17 H 4.616628 3.887926 1.084004 2.485895 4.778980 18 H 3.447337 1.085890 2.712047 4.960268 6.025686 19 H 2.714917 1.084007 3.887938 5.556160 5.915131 11 12 13 14 15 11 H 0.000000 12 H 2.494638 0.000000 13 S 5.687911 4.401605 0.000000 14 O 5.358877 4.447993 1.423902 0.000000 15 O 7.033892 5.512257 1.425691 2.567721 0.000000 16 H 6.025704 4.960280 2.479553 3.678178 2.737222 17 H 5.915118 5.556156 2.969807 3.605525 3.576006 18 H 5.561147 3.696728 2.479549 3.678291 2.737204 19 H 4.779006 2.485923 2.969647 3.605616 3.575815 16 17 18 19 16 H 0.000000 17 H 1.796606 0.000000 18 H 2.184790 3.741998 0.000000 19 H 3.741980 4.931673 1.796616 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 -0.656028 -0.729954 -0.645180 2 6 0 -0.656051 0.729946 -0.645207 3 6 0 -1.801726 1.413556 -0.058742 4 6 0 -2.852895 0.723967 0.446477 5 6 0 -2.852870 -0.724031 0.446495 6 6 0 -1.801671 -1.413593 -0.058704 7 6 0 0.484980 -1.413389 -0.990929 8 6 0 0.484894 1.413430 -0.990996 9 1 0 -1.784017 2.503305 -0.058927 10 1 0 -3.719665 1.231783 0.868280 11 1 0 -3.719623 -1.231868 0.868305 12 1 0 -1.783922 -2.503342 -0.058860 13 16 0 1.810946 -0.000026 0.370620 14 8 0 1.422270 0.000149 1.740447 15 8 0 3.125615 -0.000042 -0.180961 16 1 0 1.177482 1.092412 -1.763270 17 1 0 0.601061 2.465859 -0.758693 18 1 0 1.177470 -1.092378 -1.763306 19 1 0 0.601187 -2.465814 -0.758616 --------------------------------------------------------------------- Rotational constants (GHZ): 2.0049597 0.7010677 0.6545951 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -1.239713012560 -1.379412625331 -1.219212708010 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C2 Shell 2 SP 6 bf 5 - 8 -1.239756109999 1.379397171114 -1.219263978782 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -3.404768598657 2.671232917032 -0.111006302540 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 -5.391189960210 1.368100055623 0.843719018740 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 -5.391142570689 -1.368220261385 0.843752412651 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 -3.404665585379 -2.671302753836 -0.110933781090 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 C7 Shell 7 SP 6 bf 25 - 28 0.916479344074 -2.670917417747 -1.872584293768 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C8 Shell 8 SP 6 bf 29 - 32 0.916317188953 2.670996422324 -1.872711981472 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 H9 Shell 9 S 6 bf 33 - 33 -3.371303833747 4.730561736685 -0.111355120977 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H10 Shell 10 S 6 bf 34 - 34 -7.029147776183 2.327733256889 1.640810850053 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 35 - 35 -7.029069055737 -2.327893249819 1.640858047579 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 36 - 36 -3.371124418700 -4.730630361380 -0.111229504077 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 S13 Shell 13 SPD 6 bf 37 - 45 3.422192844639 -0.000048217587 0.700369596317 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 O14 Shell 14 SP 6 bf 46 - 49 2.687700674661 0.000281067745 3.288967763855 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 O15 Shell 15 SP 6 bf 50 - 53 5.906557107262 -0.000079824594 -0.341965995603 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 H16 Shell 16 S 6 bf 54 - 54 2.225118615451 2.064359719720 -3.332097750803 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H17 Shell 17 S 6 bf 55 - 55 1.135840311913 4.659798024230 -1.433721986524 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H18 Shell 18 S 6 bf 56 - 56 2.225095427411 -2.064295628537 -3.332165368177 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 1.136078786784 -4.659713008356 -1.433577168527 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 337.7042978724 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: "\\icnas4.cc.ic.ac.uk\vhp115\AMy work\AAyear 3 transition structures\exercise_3\cheletropic\E3_che_pm6TScalc_vhp115.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) = 0.400167497173E-02 A.U. after 2 cycles NFock= 1 Conv=0.24D-09 -V/T= 1.0001 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=3.33D-01 Max=5.80D+00 NDo= 60 AX will form 60 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 60 RMS=7.37D-02 Max=1.02D+00 NDo= 60 LinEq1: Iter= 2 NonCon= 60 RMS=2.29D-02 Max=1.79D-01 NDo= 60 LinEq1: Iter= 3 NonCon= 60 RMS=6.92D-03 Max=8.33D-02 NDo= 60 LinEq1: Iter= 4 NonCon= 60 RMS=1.30D-03 Max=1.38D-02 NDo= 60 LinEq1: Iter= 5 NonCon= 60 RMS=2.83D-04 Max=2.73D-03 NDo= 60 LinEq1: Iter= 6 NonCon= 60 RMS=1.08D-04 Max=8.98D-04 NDo= 60 LinEq1: Iter= 7 NonCon= 60 RMS=2.58D-05 Max=2.76D-04 NDo= 60 LinEq1: Iter= 8 NonCon= 60 RMS=4.67D-06 Max=3.85D-05 NDo= 60 LinEq1: Iter= 9 NonCon= 38 RMS=7.87D-07 Max=6.51D-06 NDo= 60 LinEq1: Iter= 10 NonCon= 13 RMS=1.31D-07 Max=1.29D-06 NDo= 60 LinEq1: Iter= 11 NonCon= 2 RMS=3.10D-08 Max=3.38D-07 NDo= 60 LinEq1: Iter= 12 NonCon= 0 RMS=5.09D-09 Max=3.99D-08 NDo= 60 Linear equations converged to 1.000D-08 1.000D-07 after 12 iterations. Isotropic polarizability for W= 0.000000 109.95 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 -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 Alpha occ. eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 Alpha occ. eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 Alpha occ. eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 Alpha occ. eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 Alpha occ. eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 Alpha virt. eigenvalues -- -0.05483 -0.01558 0.01626 0.02778 0.04669 Alpha virt. eigenvalues -- 0.08205 0.10207 0.13076 0.13405 0.14854 Alpha virt. eigenvalues -- 0.15964 0.16995 0.17581 0.18357 0.19663 Alpha virt. eigenvalues -- 0.19752 0.20193 0.20424 0.20818 0.21388 Alpha virt. eigenvalues -- 0.21510 0.21531 0.22060 0.28959 0.29302 Alpha virt. eigenvalues -- 0.30128 0.30220 0.33749 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.17908 -1.10951 -1.09181 -1.03166 -0.99735 1 1 C 1S 0.06061 0.41300 -0.05953 -0.25037 -0.30076 2 1PX 0.02541 -0.02949 0.00343 -0.18552 0.00025 3 1PY 0.01002 0.06031 -0.00580 -0.02705 0.20440 4 1PZ 0.00349 0.03333 0.00418 0.06585 -0.01895 5 2 C 1S 0.06061 0.41300 -0.05953 -0.25038 0.30075 6 1PX 0.02541 -0.02949 0.00343 -0.18552 -0.00026 7 1PY -0.01002 -0.06031 0.00580 0.02704 0.20441 8 1PZ 0.00349 0.03333 0.00418 0.06585 0.01894 9 3 C 1S 0.01804 0.32679 -0.04892 0.17456 0.38231 10 1PX 0.00964 0.01725 0.00022 -0.15223 0.03735 11 1PY -0.00712 -0.11651 0.01661 -0.06354 -0.00331 12 1PZ -0.00276 -0.00814 0.00171 0.06945 -0.01756 13 4 C 1S 0.00847 0.29625 -0.04772 0.38775 0.17278 14 1PX 0.00569 0.09898 -0.01414 0.03795 0.07632 15 1PY -0.00161 -0.04478 0.00721 -0.06444 0.11989 16 1PZ -0.00227 -0.04783 0.00737 -0.01979 -0.03667 17 5 C 1S 0.00847 0.29625 -0.04772 0.38776 -0.17277 18 1PX 0.00569 0.09898 -0.01414 0.03795 -0.07632 19 1PY 0.00161 0.04478 -0.00721 0.06443 0.11989 20 1PZ -0.00227 -0.04783 0.00737 -0.01979 0.03666 21 6 C 1S 0.01804 0.32679 -0.04892 0.17457 -0.38230 22 1PX 0.00964 0.01724 0.00022 -0.15223 -0.03735 23 1PY 0.00712 0.11651 -0.01661 0.06353 -0.00331 24 1PZ -0.00276 -0.00814 0.00172 0.06945 0.01756 25 7 C 1S 0.06742 0.19933 -0.05041 -0.31642 -0.30276 26 1PX 0.00850 -0.08852 -0.00023 0.05480 0.09980 27 1PY 0.02720 0.06518 -0.01343 -0.07969 0.00181 28 1PZ 0.01846 0.02935 0.00667 -0.00871 -0.03429 29 8 C 1S 0.06741 0.19933 -0.05039 -0.31642 0.30275 30 1PX 0.00849 -0.08851 -0.00022 0.05480 -0.09980 31 1PY -0.02720 -0.06519 0.01343 0.07969 0.00180 32 1PZ 0.01846 0.02936 0.00667 -0.00872 0.03429 33 9 H 1S 0.00608 0.09962 -0.01536 0.04581 0.17472 34 10 H 1S 0.00150 0.08384 -0.01414 0.14412 0.06973 35 11 H 1S 0.00150 0.08384 -0.01414 0.14412 -0.06973 36 12 H 1S 0.00608 0.09962 -0.01536 0.04582 -0.17472 37 13 S 1S 0.63390 -0.02775 -0.00745 -0.02247 -0.00001 38 1PX 0.15147 -0.12063 -0.30228 0.09624 0.00001 39 1PY 0.00003 0.00000 0.00004 0.00001 0.04849 40 1PZ 0.14317 0.00140 0.36677 0.07486 0.00000 41 1D 0 0.04159 0.00556 0.07697 0.00421 0.00000 42 1D+1 -0.07310 0.01518 0.00936 -0.01604 0.00000 43 1D-1 0.00001 0.00000 0.00001 0.00000 -0.00366 44 1D+2 0.05202 -0.01257 -0.04376 0.00716 0.00000 45 1D-2 -0.00001 0.00000 0.00000 0.00000 -0.00447 46 14 O 1S 0.44567 0.02135 0.58783 0.06673 0.00000 47 1PX 0.09691 -0.01910 0.02872 0.02634 0.00000 48 1PY -0.00003 0.00000 -0.00002 0.00000 0.01147 49 1PZ -0.24613 -0.00874 -0.18221 -0.00621 0.00000 50 15 O 1S 0.42851 -0.15815 -0.57020 0.08783 0.00001 51 1PX -0.22775 0.04855 0.17941 -0.00866 0.00000 52 1PY 0.00001 0.00000 0.00000 0.00000 0.01146 53 1PZ 0.12386 -0.03186 -0.04368 0.03045 0.00000 54 16 H 1S 0.03841 0.06963 -0.03630 -0.14304 0.09384 55 17 H 1S 0.02305 0.06507 -0.01685 -0.10630 0.14078 56 18 H 1S 0.03841 0.06963 -0.03631 -0.14304 -0.09385 57 19 H 1S 0.02305 0.06506 -0.01686 -0.10629 -0.14078 6 7 8 9 10 O O O O O Eigenvalues -- -0.91016 -0.85895 -0.78218 -0.73673 -0.73124 1 1 C 1S 0.13119 -0.19799 0.20643 0.21132 -0.02950 2 1PX 0.15857 0.21374 0.04180 -0.13359 -0.03352 3 1PY -0.08666 -0.07073 0.31046 -0.12602 0.04743 4 1PZ -0.05868 -0.08265 -0.03361 0.06275 0.05927 5 2 C 1S -0.13121 -0.19797 0.20643 -0.21130 -0.02963 6 1PX -0.15856 0.21374 0.04181 0.13362 -0.03343 7 1PY -0.08667 0.07075 -0.31046 -0.12599 -0.04750 8 1PZ 0.05868 -0.08266 -0.03360 -0.06279 0.05922 9 3 C 1S 0.28205 -0.18687 -0.29074 -0.12662 0.03961 10 1PX -0.16705 -0.14965 0.01810 -0.26164 -0.01096 11 1PY -0.01299 0.01753 -0.19788 -0.01174 -0.01222 12 1PZ 0.07695 0.07983 -0.01354 0.13103 0.01561 13 4 C 1S 0.28042 0.29485 0.10216 0.24443 -0.03374 14 1PX 0.06408 -0.15318 -0.10909 -0.06760 0.05671 15 1PY 0.18575 -0.11619 -0.20261 0.15082 0.03133 16 1PZ -0.03184 0.07640 0.05054 0.03387 -0.02279 17 5 C 1S -0.28040 0.29487 0.10217 -0.24441 -0.03389 18 1PX -0.06409 -0.15318 -0.10910 0.06756 0.05676 19 1PY 0.18575 0.11617 0.20261 0.15084 -0.03123 20 1PZ 0.03184 0.07640 0.05053 -0.03385 -0.02281 21 6 C 1S -0.28206 -0.18686 -0.29074 0.12659 0.03969 22 1PX 0.16704 -0.14967 0.01809 0.26164 -0.01080 23 1PY -0.01299 -0.01754 0.19789 -0.01174 0.01221 24 1PZ -0.07694 0.07984 -0.01354 -0.13104 0.01553 25 7 C 1S 0.35973 0.28082 -0.16840 -0.24340 -0.08830 26 1PX -0.03078 0.10636 -0.06138 -0.20055 0.06985 27 1PY -0.00311 -0.01004 0.17416 0.06880 0.05494 28 1PZ 0.00224 -0.04935 0.01184 0.08765 0.04778 29 8 C 1S -0.35972 0.28084 -0.16840 0.24347 -0.08813 30 1PX 0.03079 0.10636 -0.06137 0.20052 0.06996 31 1PY -0.00311 0.01004 -0.17416 0.06884 -0.05487 32 1PZ -0.00224 -0.04935 0.01184 -0.08769 0.04770 33 9 H 1S 0.11677 -0.07307 -0.24977 -0.06686 0.00926 34 10 H 1S 0.13799 0.18816 0.05352 0.19401 -0.03989 35 11 H 1S -0.13798 0.18817 0.05352 -0.19399 -0.04001 36 12 H 1S -0.11677 -0.07306 -0.24977 0.06686 0.00931 37 13 S 1S 0.00001 0.09469 -0.00689 -0.00017 0.50451 38 1PX -0.00001 -0.08003 -0.00412 0.00003 -0.06769 39 1PY -0.06989 -0.00001 0.00001 0.09154 0.00001 40 1PZ 0.00000 -0.07195 0.00405 0.00002 -0.05747 41 1D 0 0.00000 0.00158 -0.00217 0.00000 -0.00671 42 1D+1 0.00000 0.01223 -0.00061 0.00000 0.00940 43 1D-1 0.00591 0.00000 0.00000 -0.00685 0.00000 44 1D+2 0.00000 -0.01091 0.00656 0.00000 -0.00919 45 1D-2 0.00544 0.00000 0.00000 -0.00140 0.00000 46 14 O 1S 0.00000 -0.06130 -0.00530 0.00015 -0.49788 47 1PX 0.00000 -0.01717 -0.00462 -0.00002 0.05772 48 1PY -0.01823 0.00000 0.00000 0.03521 -0.00003 49 1PZ 0.00000 -0.02295 -0.00209 0.00008 -0.28200 50 15 O 1S -0.00002 -0.12077 0.02804 0.00016 -0.49642 51 1PX 0.00000 -0.02792 0.00610 0.00009 -0.26848 52 1PY -0.02046 0.00000 0.00000 0.04503 0.00001 53 1PZ 0.00000 -0.02669 0.00337 -0.00003 0.09337 54 16 H 1S -0.14825 0.19274 -0.08303 0.20668 -0.02073 55 17 H 1S -0.16437 0.13491 -0.18091 0.15852 -0.06256 56 18 H 1S 0.14826 0.19273 -0.08303 -0.20665 -0.02087 57 19 H 1S 0.16437 0.13490 -0.18092 -0.15848 -0.06268 11 12 13 14 15 O O O O O Eigenvalues -- -0.64087 -0.61989 -0.60121 -0.55492 -0.55254 1 1 C 1S -0.09121 0.03617 -0.20626 0.06027 -0.03528 2 1PX -0.15944 -0.11673 -0.15306 -0.21491 0.01690 3 1PY 0.08588 -0.24199 0.08107 0.06345 -0.00560 4 1PZ 0.04434 0.09971 0.06034 -0.19805 -0.05985 5 2 C 1S -0.09121 0.03618 0.20625 0.06030 0.03521 6 1PX -0.15944 -0.11672 0.15306 -0.21491 -0.01668 7 1PY -0.08588 0.24199 0.08105 -0.06348 -0.00548 8 1PZ 0.04435 0.09969 -0.06037 -0.19797 0.06007 9 3 C 1S -0.01670 -0.07898 -0.18144 0.00934 0.01530 10 1PX -0.04767 0.24750 -0.02735 0.03366 0.01262 11 1PY -0.28502 -0.10196 -0.21385 0.04454 -0.11428 12 1PZ 0.00998 -0.10543 0.01298 -0.17772 0.01121 13 4 C 1S -0.03379 0.02860 0.19131 -0.01654 0.00961 14 1PX 0.29626 -0.09768 -0.13511 -0.17972 0.05622 15 1PY -0.14648 -0.28812 0.08707 0.01965 -0.00561 16 1PZ -0.15055 0.05452 0.06540 -0.03376 -0.02086 17 5 C 1S -0.03378 0.02858 -0.19131 -0.01654 -0.00958 18 1PX 0.29625 -0.09768 0.13513 -0.17977 -0.05603 19 1PY 0.14648 0.28813 0.08706 -0.01966 -0.00554 20 1PZ -0.15055 0.05450 -0.06542 -0.03375 0.02090 21 6 C 1S -0.01671 -0.07896 0.18144 0.00933 -0.01530 22 1PX -0.04768 0.24751 0.02732 0.03365 -0.01261 23 1PY 0.28503 0.10196 -0.21384 -0.04463 -0.11424 24 1PZ 0.00997 -0.10543 -0.01296 -0.17774 -0.01104 25 7 C 1S 0.08114 0.04418 0.01274 -0.00102 0.04270 26 1PX 0.23812 -0.12636 0.26923 0.04894 -0.05454 27 1PY -0.09848 -0.28290 -0.21987 -0.03987 -0.10463 28 1PZ -0.12293 0.14865 -0.07490 -0.26602 -0.07942 29 8 C 1S 0.08115 0.04418 -0.01275 -0.00106 -0.04271 30 1PX 0.23813 -0.12641 -0.26921 0.04900 0.05447 31 1PY 0.09849 0.28288 -0.21991 0.03977 -0.10466 32 1PZ -0.12293 0.14863 0.07488 -0.26589 0.07969 33 9 H 1S -0.19058 -0.09616 -0.24197 0.03781 -0.07537 34 10 H 1S -0.25361 -0.00762 0.21496 0.09180 -0.03402 35 11 H 1S -0.25360 -0.00765 -0.21497 0.09183 0.03391 36 12 H 1S -0.19059 -0.09615 0.24197 0.03786 0.07533 37 13 S 1S -0.02243 0.01769 0.00000 -0.06098 0.00002 38 1PX -0.01033 0.08510 0.00000 0.34077 -0.00018 39 1PY 0.00000 -0.00003 -0.07797 0.00032 0.57678 40 1PZ -0.05234 0.11602 0.00000 0.06291 -0.00007 41 1D 0 0.00614 -0.00691 0.00000 -0.01580 0.00000 42 1D+1 -0.00178 0.00398 0.00000 0.03657 -0.00002 43 1D-1 0.00000 0.00000 0.00012 0.00001 0.03164 44 1D+2 -0.00763 0.00209 0.00000 0.01322 -0.00002 45 1D-2 0.00000 0.00000 -0.00734 0.00002 0.03646 46 14 O 1S 0.07521 -0.11326 0.00001 0.08087 -0.00007 47 1PX -0.02532 0.09337 0.00000 0.27972 -0.00013 48 1PY 0.00001 -0.00003 -0.05228 0.00031 0.52312 49 1PZ 0.05536 -0.07519 0.00002 0.23665 -0.00023 50 15 O 1S -0.00108 -0.04713 -0.00001 -0.25069 0.00013 51 1PX -0.01101 -0.00061 -0.00001 -0.22677 0.00012 52 1PY 0.00000 -0.00002 -0.06691 0.00029 0.52591 53 1PZ -0.04999 0.11841 0.00000 0.28927 -0.00019 54 16 H 1S 0.18431 -0.16304 -0.11141 0.14583 -0.00820 55 17 H 1S 0.09786 0.20741 -0.16459 -0.00653 -0.07729 56 18 H 1S 0.18430 -0.16303 0.11142 0.14588 0.00805 57 19 H 1S 0.09786 0.20742 0.16457 -0.00646 0.07729 16 17 18 19 20 O O O O O Eigenvalues -- -0.54159 -0.53718 -0.53271 -0.52192 -0.51224 1 1 C 1S -0.00996 0.04516 -0.03333 0.02221 0.05425 2 1PX 0.14123 -0.18388 0.21287 0.08037 0.03440 3 1PY -0.03865 0.01179 -0.16590 0.02752 0.26625 4 1PZ -0.19184 0.05708 -0.03124 -0.10891 0.14955 5 2 C 1S -0.00996 -0.04518 -0.03334 -0.02223 0.05424 6 1PX 0.14121 0.18393 0.21284 -0.08037 0.03438 7 1PY 0.03864 0.01184 0.16590 0.02763 -0.26623 8 1PZ -0.19184 -0.05710 -0.03124 0.10886 0.14960 9 3 C 1S -0.02034 -0.05666 -0.01013 -0.06311 -0.04858 10 1PX -0.20080 0.02371 -0.08481 0.07431 -0.08896 11 1PY -0.04804 0.44861 -0.03080 -0.09150 -0.09206 12 1PZ 0.03049 0.00961 0.08707 0.00087 0.17918 13 4 C 1S 0.02483 -0.03354 0.03440 0.05292 -0.02395 14 1PX 0.15390 -0.24586 0.18145 -0.08170 0.02167 15 1PY 0.04238 0.02368 -0.07925 0.01499 0.33739 16 1PZ -0.12624 0.12672 -0.04851 0.05502 0.11582 17 5 C 1S 0.02484 0.03354 0.03440 -0.05291 -0.02398 18 1PX 0.15387 0.24591 0.18142 0.08170 0.02174 19 1PY -0.04238 0.02371 0.07925 0.01511 -0.33738 20 1PZ -0.12622 -0.12673 -0.04849 -0.05505 0.11579 21 6 C 1S -0.02035 0.05666 -0.01014 0.06312 -0.04855 22 1PX -0.20079 -0.02375 -0.08481 -0.07428 -0.08901 23 1PY 0.04801 0.44862 0.03075 -0.09153 0.09204 24 1PZ 0.03049 -0.00961 0.08707 -0.00092 0.17918 25 7 C 1S 0.05295 0.02353 0.01186 0.03743 0.03084 26 1PX -0.18535 0.12691 -0.20288 0.07026 0.06646 27 1PY 0.01388 -0.05513 0.09460 0.42040 -0.23905 28 1PZ -0.05394 -0.10495 0.11682 -0.28116 0.17069 29 8 C 1S 0.05296 -0.02352 0.01186 -0.03743 0.03082 30 1PX -0.18531 -0.12696 -0.20286 -0.07033 0.06643 31 1PY -0.01393 -0.05516 -0.09458 0.42032 0.23920 32 1PZ -0.05395 0.10497 0.11682 0.28108 0.17080 33 9 H 1S -0.04906 0.29413 -0.03136 -0.09097 -0.09259 34 10 H 1S -0.09858 0.16703 -0.12982 0.09930 0.12594 35 11 H 1S -0.09855 -0.16706 -0.12980 -0.09935 0.12588 36 12 H 1S -0.04904 -0.29414 -0.03134 0.09099 -0.09256 37 13 S 1S -0.07984 0.00000 -0.00584 0.00001 -0.03609 38 1PX 0.13701 0.00000 0.19337 -0.00003 0.12174 39 1PY 0.00001 0.11500 -0.00001 0.03349 0.00003 40 1PZ 0.35730 -0.00001 -0.17353 0.00000 0.03169 41 1D 0 0.01770 0.00000 -0.05808 0.00001 -0.03505 42 1D+1 0.07114 0.00000 0.00328 -0.00001 0.03543 43 1D-1 0.00000 0.01122 -0.00001 0.01415 0.00000 44 1D+2 -0.01183 0.00000 0.03433 0.00000 0.00834 45 1D-2 0.00000 0.00574 0.00000 0.00169 0.00001 46 14 O 1S -0.23858 -0.00001 0.22820 -0.00002 0.03853 47 1PX 0.35528 0.00000 -0.00653 -0.00001 0.10513 48 1PY -0.00006 0.12183 0.00007 0.05783 0.00007 49 1PZ -0.23592 -0.00003 0.42073 -0.00007 0.15296 50 15 O 1S 0.08186 0.00000 -0.23882 0.00003 -0.06658 51 1PX 0.32902 0.00000 -0.39142 0.00003 -0.04157 52 1PY 0.00001 0.10452 0.00001 0.01973 0.00004 53 1PZ 0.29987 -0.00001 0.13815 -0.00004 0.18718 54 16 H 1S -0.04747 -0.10690 -0.12560 -0.26472 -0.10464 55 17 H 1S -0.00574 -0.03562 -0.06114 0.31139 0.21915 56 18 H 1S -0.04748 0.10688 -0.12560 0.26476 -0.10455 57 19 H 1S -0.00572 0.03560 -0.06117 -0.31147 0.21905 21 22 23 24 25 O O O O O Eigenvalues -- -0.48192 -0.46679 -0.44362 -0.43512 -0.43164 1 1 C 1S -0.02591 0.06080 0.00377 -0.00076 0.00921 2 1PX 0.06104 -0.29147 0.08228 0.02090 0.02608 3 1PY 0.00738 -0.03716 0.33876 -0.00029 0.05380 4 1PZ 0.22915 0.04421 -0.04626 -0.00061 -0.01130 5 2 C 1S -0.02590 -0.06080 0.00376 0.00076 0.00921 6 1PX 0.06103 0.29148 0.08233 -0.02091 0.02607 7 1PY -0.00737 -0.03712 -0.33876 -0.00024 -0.05379 8 1PZ 0.22916 -0.04418 -0.04624 0.00062 -0.01132 9 3 C 1S 0.03690 0.00578 -0.01252 0.00290 -0.00777 10 1PX 0.22168 -0.27666 -0.10210 0.01600 -0.02184 11 1PY 0.09080 0.03119 0.30165 -0.00351 0.04239 12 1PZ 0.23210 0.20653 -0.03773 -0.01219 0.01327 13 4 C 1S -0.00304 -0.03519 0.01617 0.00064 0.00416 14 1PX 0.11452 0.30841 -0.00333 -0.01385 0.01273 15 1PY -0.16592 0.00002 -0.31144 -0.00094 -0.03727 16 1PZ 0.31084 -0.11390 -0.12532 0.00538 -0.00474 17 5 C 1S -0.00304 0.03518 0.01617 -0.00065 0.00416 18 1PX 0.11453 -0.30839 -0.00337 0.01384 0.01273 19 1PY 0.16593 -0.00004 0.31144 -0.00098 0.03727 20 1PZ 0.31082 0.11395 -0.12532 -0.00539 -0.00474 21 6 C 1S 0.03690 -0.00578 -0.01251 -0.00290 -0.00777 22 1PX 0.22167 0.27668 -0.10206 -0.01599 -0.02183 23 1PY -0.09078 0.03124 -0.30165 -0.00348 -0.04239 24 1PZ 0.23211 -0.20648 -0.03775 0.01218 0.01329 25 7 C 1S 0.00538 -0.05496 -0.02254 -0.00110 -0.00970 26 1PX 0.14531 0.17786 0.06997 -0.01938 -0.01390 27 1PY 0.15571 -0.02465 -0.14081 -0.00678 -0.03840 28 1PZ -0.03697 -0.21142 0.09784 0.02694 0.04447 29 8 C 1S 0.00537 0.05496 -0.02254 0.00111 -0.00970 30 1PX 0.14533 -0.17786 0.06993 0.01938 -0.01392 31 1PY -0.15572 -0.02466 0.14083 -0.00681 0.03842 32 1PZ -0.03695 0.21141 0.09786 -0.02695 0.04444 33 9 H 1S 0.09299 0.02487 0.25312 -0.00106 0.03280 34 10 H 1S -0.03908 -0.25908 -0.15414 0.01146 -0.02333 35 11 H 1S -0.03910 0.25910 -0.15412 -0.01144 -0.02332 36 12 H 1S 0.09299 -0.02490 0.25312 0.00103 0.03280 37 13 S 1S -0.04489 0.00000 0.00815 0.00000 -0.00139 38 1PX 0.10902 0.00000 -0.00853 0.00000 0.05764 39 1PY 0.00000 -0.00716 0.00000 0.00351 0.00000 40 1PZ 0.10286 0.00000 0.00286 0.00000 -0.05931 41 1D 0 -0.01207 0.00000 -0.03736 -0.00003 0.16678 42 1D+1 0.09908 0.00000 0.00896 0.00002 0.02148 43 1D-1 0.00000 0.00736 0.00000 0.15295 0.00003 44 1D+2 -0.01610 0.00000 0.01237 -0.00001 -0.09581 45 1D-2 0.00001 -0.01766 -0.00001 -0.13473 0.00000 46 14 O 1S -0.01532 0.00000 0.00788 0.00000 -0.00272 47 1PX 0.28571 0.00000 -0.09015 -0.00001 0.67394 48 1PY -0.00001 0.01629 0.00005 0.69065 0.00003 49 1PZ 0.10526 -0.00001 0.03717 -0.00009 0.03321 50 15 O 1S -0.00367 0.00000 -0.00152 0.00000 -0.00019 51 1PX 0.17233 0.00000 0.02570 0.00003 -0.12513 52 1PY 0.00001 -0.07654 -0.00002 -0.68968 -0.00008 53 1PZ 0.24047 -0.00001 0.12159 0.00008 -0.67304 54 16 H 1S 0.13338 -0.16224 -0.08046 0.02151 -0.03908 55 17 H 1S -0.10411 0.03445 0.13360 -0.00767 0.03320 56 18 H 1S 0.13337 0.16224 -0.08044 -0.02150 -0.03908 57 19 H 1S -0.10409 -0.03446 0.13359 0.00764 0.03320 26 27 28 29 30 O O O O V Eigenvalues -- -0.41520 -0.39892 -0.32946 -0.32942 -0.05483 1 1 C 1S 0.03432 0.00264 0.00082 -0.00322 -0.01025 2 1PX -0.05865 0.07376 -0.13197 -0.07295 -0.09491 3 1PY 0.06598 0.02962 -0.00798 -0.03822 -0.04229 4 1PZ -0.25375 0.30565 -0.25304 -0.21158 -0.21150 5 2 C 1S 0.03432 -0.00263 -0.00076 0.00323 -0.01025 6 1PX -0.05866 -0.07380 -0.15072 0.00368 -0.09489 7 1PY -0.06600 0.02959 0.02472 -0.03020 0.04228 8 1PZ -0.25370 -0.30573 -0.32212 0.07065 -0.21146 9 3 C 1S -0.01971 -0.02338 -0.00721 0.01298 0.01625 10 1PX 0.04175 -0.25350 0.03142 -0.13145 -0.09949 11 1PY 0.04524 0.01555 -0.00494 -0.00056 -0.01062 12 1PZ 0.20297 -0.35520 0.08580 -0.33247 -0.25832 13 4 C 1S 0.00801 0.00256 0.00223 -0.00368 -0.00080 14 1PX 0.18951 -0.06964 0.12185 -0.11573 0.11329 15 1PY -0.03133 0.00598 0.00430 -0.00243 0.00021 16 1PZ 0.33521 -0.24887 0.23730 -0.20600 0.23681 17 5 C 1S 0.00801 -0.00256 0.00028 0.00430 -0.00080 18 1PX 0.18952 0.06968 0.05453 0.15894 0.11330 19 1PY 0.03134 0.00599 -0.00269 -0.00413 -0.00020 20 1PZ 0.33518 0.24895 0.11515 0.29235 0.23684 21 6 C 1S -0.01971 0.02338 -0.00039 -0.01484 0.01625 22 1PX 0.04171 0.25351 -0.03294 0.13107 -0.09948 23 1PY -0.04524 0.01556 0.00463 0.00180 0.01061 24 1PZ 0.20294 0.35524 -0.07769 0.33444 -0.25832 25 7 C 1S -0.02216 0.02707 -0.01963 -0.05271 0.05730 26 1PX -0.15810 0.22104 0.01910 -0.25185 0.24847 27 1PY -0.14369 0.15072 -0.00932 -0.17264 0.15630 28 1PZ -0.20682 0.20768 0.09940 -0.34572 0.37187 29 8 C 1S -0.02214 -0.02706 -0.04176 0.03765 0.05727 30 1PX -0.15805 -0.22108 -0.09949 0.23216 0.24845 31 1PY 0.14364 0.15073 0.08806 -0.14875 -0.15625 32 1PZ -0.20680 -0.20774 -0.07170 0.35255 0.37187 33 9 H 1S 0.03222 -0.00232 -0.00721 0.00510 -0.00801 34 10 H 1S -0.02711 -0.03477 -0.00176 0.00957 0.00463 35 11 H 1S -0.02712 0.03477 0.00287 -0.00930 0.00463 36 12 H 1S 0.03222 0.00233 -0.00404 -0.00786 -0.00801 37 13 S 1S -0.12983 0.00001 0.43783 0.10732 -0.23646 38 1PX 0.05597 -0.00001 -0.20857 -0.05111 -0.02718 39 1PY 0.00001 -0.00991 -0.02232 0.09097 -0.00003 40 1PZ 0.06008 -0.00001 -0.18935 -0.04641 -0.03557 41 1D 0 0.04765 -0.00001 -0.09257 -0.02269 0.05446 42 1D+1 -0.16527 0.00001 0.21649 0.05306 -0.06230 43 1D-1 0.00001 0.03079 0.00982 -0.04019 0.00003 44 1D+2 0.05532 0.00000 -0.11690 -0.02865 0.06320 45 1D-2 -0.00002 0.03304 0.01119 -0.04559 0.00000 46 14 O 1S -0.02694 0.00000 0.01028 0.00251 0.03770 47 1PX -0.22227 -0.00001 0.02780 0.00680 0.09727 48 1PY -0.00004 0.13872 0.03784 -0.15417 -0.00001 49 1PZ -0.26944 -0.00002 0.37811 0.09270 -0.16546 50 15 O 1S -0.02184 0.00000 0.00892 0.00218 0.03310 51 1PX -0.27462 0.00002 0.39111 0.09585 -0.12573 52 1PY -0.00006 0.13771 0.03889 -0.15864 0.00002 53 1PZ -0.14433 0.00002 -0.01086 -0.00267 0.12535 54 16 H 1S -0.01929 -0.05168 -0.07051 -0.02636 -0.02815 55 17 H 1S 0.05550 0.05124 0.03421 -0.01620 -0.00623 56 18 H 1S -0.01930 0.05167 -0.07472 -0.00922 -0.02816 57 19 H 1S 0.05551 -0.05123 0.02284 0.03019 -0.00624 31 32 33 34 35 V V V V V Eigenvalues -- -0.01558 0.01626 0.02778 0.04669 0.08205 1 1 C 1S -0.01384 -0.00154 0.03689 0.02088 0.04600 2 1PX 0.13823 -0.11352 -0.12100 -0.01091 -0.14612 3 1PY 0.00978 -0.02559 0.01105 -0.01832 0.00903 4 1PZ 0.29206 -0.27449 -0.29239 -0.09776 -0.36838 5 2 C 1S 0.01383 -0.00155 -0.03690 0.02086 -0.04599 6 1PX -0.13824 -0.11348 0.12105 -0.01090 0.14615 7 1PY 0.00976 0.02558 0.01105 0.01833 0.00905 8 1PZ -0.29207 -0.27440 0.29253 -0.09770 0.36839 9 3 C 1S -0.00577 0.01215 -0.00132 0.00653 0.00216 10 1PX -0.01776 0.23075 0.07663 0.04287 -0.16712 11 1PY 0.00424 -0.01300 -0.00100 -0.00363 0.00297 12 1PZ -0.01739 0.42819 0.15890 0.06134 -0.33687 13 4 C 1S -0.00046 0.00111 0.00228 0.00272 -0.00480 14 1PX 0.09258 -0.12889 -0.17137 -0.01240 0.16544 15 1PY 0.00201 0.00378 -0.00092 0.00227 0.00072 16 1PZ 0.18818 -0.27244 -0.35491 -0.03477 0.34869 17 5 C 1S 0.00046 0.00111 -0.00228 0.00272 0.00480 18 1PX -0.09256 -0.12885 0.17140 -0.01232 -0.16544 19 1PY 0.00200 -0.00379 -0.00090 -0.00227 0.00070 20 1PZ -0.18814 -0.27236 0.35499 -0.03459 -0.34869 21 6 C 1S 0.00577 0.01215 0.00131 0.00653 -0.00216 22 1PX 0.01774 0.23074 -0.07671 0.04283 0.16712 23 1PY 0.00424 0.01302 -0.00101 0.00364 0.00298 24 1PZ 0.01734 0.42817 -0.15904 0.06123 0.33686 25 7 C 1S 0.01959 0.01420 0.04157 0.03926 0.01330 26 1PX -0.01024 0.11354 0.17556 0.13017 0.12945 27 1PY 0.00002 0.06183 0.09789 0.07662 0.06370 28 1PZ -0.02715 0.15842 0.23378 0.16137 0.14332 29 8 C 1S -0.01960 0.01418 -0.04158 0.03923 -0.01330 30 1PX 0.01024 0.11348 -0.17566 0.13008 -0.12944 31 1PY 0.00002 -0.06179 0.09793 -0.07656 0.06369 32 1PZ 0.02719 0.15837 -0.23393 0.16127 -0.14334 33 9 H 1S 0.00001 -0.00500 -0.00344 -0.00285 -0.00645 34 10 H 1S -0.00127 0.00439 -0.00142 0.00206 0.00114 35 11 H 1S 0.00127 0.00439 0.00142 0.00206 -0.00114 36 12 H 1S -0.00001 -0.00500 0.00344 -0.00285 0.00645 37 13 S 1S 0.00000 -0.10412 -0.00002 0.11256 0.00000 38 1PX -0.00003 -0.10471 -0.00010 0.55381 0.00006 39 1PY 0.67008 0.00006 0.40189 0.00016 0.09876 40 1PZ -0.00009 -0.12923 -0.00013 0.46770 -0.00001 41 1D 0 0.00001 0.04582 0.00002 -0.08759 0.00001 42 1D+1 0.00001 -0.02791 0.00000 0.06161 0.00001 43 1D-1 -0.05780 0.00001 -0.01024 -0.00004 0.00808 44 1D+2 0.00001 0.04056 0.00003 -0.15214 -0.00002 45 1D-2 -0.05859 0.00000 -0.01472 0.00000 0.00333 46 14 O 1S 0.00000 0.04130 0.00002 -0.09870 0.00000 47 1PX 0.00002 0.09647 0.00006 -0.34144 -0.00002 48 1PY -0.34621 -0.00005 -0.18324 -0.00003 -0.03897 49 1PZ 0.00005 -0.09845 0.00000 0.13598 -0.00001 50 15 O 1S 0.00000 0.02734 0.00001 -0.10842 -0.00002 51 1PX 0.00002 -0.05000 0.00000 0.11566 0.00002 52 1PY -0.34286 -0.00003 -0.18017 -0.00007 -0.03689 53 1PZ 0.00005 0.11571 0.00008 -0.34728 -0.00001 54 16 H 1S -0.05312 -0.03364 0.02459 0.01905 0.04231 55 17 H 1S 0.00106 0.00794 -0.02047 -0.01285 -0.02485 56 18 H 1S 0.05312 -0.03366 -0.02459 0.01905 -0.04232 57 19 H 1S -0.00104 0.00794 0.02047 -0.01285 0.02485 36 37 38 39 40 V V V V V Eigenvalues -- 0.10207 0.13076 0.13405 0.14854 0.15964 1 1 C 1S -0.01908 0.08209 -0.11459 -0.39545 0.19884 2 1PX -0.00497 0.07296 0.38783 0.14489 -0.19359 3 1PY 0.00450 0.52270 0.09152 -0.25559 -0.12900 4 1PZ -0.02942 -0.03266 -0.15506 -0.09894 0.09967 5 2 C 1S -0.01909 -0.08206 -0.11467 0.39546 -0.19884 6 1PX -0.00495 -0.07319 0.38779 -0.14486 0.19359 7 1PY -0.00449 0.52273 -0.09124 -0.25559 -0.12900 8 1PZ -0.02937 0.03272 -0.15506 0.09894 -0.09966 9 3 C 1S 0.01177 -0.08324 0.15400 -0.12648 0.13912 10 1PX 0.02290 -0.08231 0.34114 -0.16263 0.31651 11 1PY -0.00963 0.18500 -0.13222 0.12826 -0.00491 12 1PZ 0.00391 0.05077 -0.18530 0.07703 -0.15713 13 4 C 1S -0.00197 -0.05728 0.01023 -0.17807 -0.15413 14 1PX -0.00159 0.02043 0.12738 -0.03420 0.11129 15 1PY 0.00009 0.25585 0.02789 0.35111 0.41073 16 1PZ -0.00723 -0.01746 -0.05440 0.01790 -0.05241 17 5 C 1S -0.00197 0.05727 0.01026 0.17808 0.15412 18 1PX -0.00160 -0.02050 0.12737 0.03420 -0.11132 19 1PY -0.00009 0.25586 -0.02776 0.35111 0.41073 20 1PZ -0.00725 0.01748 -0.05438 -0.01791 0.05241 21 6 C 1S 0.01177 0.08317 0.15403 0.12648 -0.13912 22 1PX 0.02292 0.08214 0.34116 0.16264 -0.31653 23 1PY 0.00963 0.18495 0.13231 0.12826 -0.00490 24 1PZ 0.00394 -0.05068 -0.18532 -0.07704 0.15714 25 7 C 1S 0.01705 0.03393 -0.08897 0.07887 -0.04554 26 1PX 0.03090 -0.09030 0.15581 -0.01999 0.00833 27 1PY 0.01361 0.10450 -0.05621 -0.00231 -0.05249 28 1PZ -0.00657 -0.05419 -0.11304 0.03089 0.04319 29 8 C 1S 0.01705 -0.03388 -0.08896 -0.07888 0.04555 30 1PX 0.03087 0.09019 0.15583 0.02001 -0.00833 31 1PY -0.01359 0.10446 0.05626 -0.00229 -0.05250 32 1PZ -0.00660 0.05424 -0.11299 -0.03091 -0.04317 33 9 H 1S 0.00008 -0.18489 -0.00212 -0.03182 -0.14752 34 10 H 1S 0.00614 -0.07826 0.15393 -0.07876 0.05768 35 11 H 1S 0.00614 0.07819 0.15397 0.07877 -0.05769 36 12 H 1S 0.00009 0.18490 -0.00202 0.03181 0.14753 37 13 S 1S -0.00216 0.00000 0.00287 0.00000 0.00000 38 1PX -0.49636 0.00000 0.01450 0.00000 0.00000 39 1PY 0.00007 -0.01025 -0.00001 0.00647 0.00182 40 1PZ 0.57218 0.00001 -0.03022 0.00000 0.00000 41 1D 0 -0.29045 0.00000 0.01230 0.00000 0.00000 42 1D+1 -0.03696 0.00000 0.00270 0.00000 0.00000 43 1D-1 -0.00005 -0.00269 0.00000 0.00307 -0.00046 44 1D+2 0.16395 0.00000 -0.00194 0.00000 0.00000 45 1D-2 0.00001 0.00135 0.00000 0.00239 -0.00191 46 14 O 1S -0.18068 0.00000 0.00801 0.00000 0.00000 47 1PX 0.07630 0.00000 0.00044 0.00000 0.00000 48 1PY 0.00005 0.00355 0.00000 -0.00154 -0.00078 49 1PZ 0.33924 0.00000 -0.01158 0.00000 0.00000 50 15 O 1S 0.17994 0.00000 -0.00643 0.00000 0.00000 51 1PX -0.34488 0.00000 0.01377 0.00000 0.00000 52 1PY -0.00003 0.00150 0.00000 -0.00287 0.00097 53 1PZ -0.03830 0.00000 0.00093 0.00000 0.00000 54 16 H 1S -0.00245 0.08002 -0.13064 0.03386 -0.10493 55 17 H 1S -0.00492 -0.15417 0.04796 0.10110 0.04122 56 18 H 1S -0.00244 -0.07995 -0.13068 -0.03386 0.10493 57 19 H 1S -0.00491 0.15415 0.04804 -0.10111 -0.04122 41 42 43 44 45 V V V V V Eigenvalues -- 0.16995 0.17581 0.18357 0.19663 0.19752 1 1 C 1S 0.31566 -0.27480 -0.10420 -0.07040 -0.08024 2 1PX 0.11665 -0.34549 -0.15943 0.10588 -0.15546 3 1PY -0.21894 0.05413 0.08099 0.06837 0.08390 4 1PZ -0.02574 0.09480 0.05146 -0.07885 0.04236 5 2 C 1S 0.31541 0.27500 -0.10427 -0.07035 0.08032 6 1PX 0.11636 0.34556 -0.15951 0.10599 0.15536 7 1PY 0.21893 0.05427 -0.08100 -0.06814 0.08398 8 1PZ -0.02568 -0.09482 0.05149 -0.07882 -0.04229 9 3 C 1S -0.17036 -0.11277 -0.26928 0.11814 0.24096 10 1PX 0.00647 0.12157 0.17248 -0.02299 -0.22640 11 1PY 0.22461 0.02996 0.12050 -0.19769 -0.13345 12 1PZ -0.00442 -0.07736 -0.07869 0.01276 0.10430 13 4 C 1S 0.15742 0.20317 0.04204 -0.12002 -0.39768 14 1PX 0.12798 0.11932 0.35361 -0.08589 -0.09481 15 1PY 0.09353 -0.02626 0.03828 -0.07301 -0.09678 16 1PZ -0.06111 -0.04764 -0.17198 0.04025 0.04413 17 5 C 1S 0.15755 -0.20303 0.04214 -0.11966 0.39786 18 1PX 0.12806 -0.11912 0.35367 -0.08572 0.09486 19 1PY -0.09349 -0.02635 -0.03828 0.07286 -0.09689 20 1PZ -0.06114 0.04754 -0.17200 0.04017 -0.04415 21 6 C 1S -0.17043 0.11258 -0.26935 0.11787 -0.24104 22 1PX 0.00654 -0.12148 0.17254 -0.02269 0.22644 23 1PY -0.22461 0.02974 -0.12052 0.19761 -0.13371 24 1PZ -0.00447 0.07732 -0.07871 0.01262 -0.10432 25 7 C 1S -0.20013 0.20481 0.04032 -0.06913 0.00458 26 1PX 0.22153 -0.31274 -0.19126 -0.15867 -0.17208 27 1PY -0.26124 0.18527 0.05513 -0.28374 0.06695 28 1PZ 0.00716 0.11725 0.11046 0.24044 0.09899 29 8 C 1S -0.19996 -0.20496 0.04038 -0.06911 -0.00456 30 1PX 0.22126 0.31283 -0.19133 -0.15841 0.17226 31 1PY 0.26110 0.18550 -0.05521 0.28352 0.06664 32 1PZ 0.00724 -0.11721 0.11046 0.24010 -0.09925 33 9 H 1S -0.09708 0.06945 0.09167 0.09949 -0.05843 34 10 H 1S -0.04682 -0.04624 0.30192 0.04228 0.26650 35 11 H 1S -0.04684 0.04628 0.30189 0.04208 -0.26663 36 12 H 1S -0.09702 -0.06953 0.09170 0.09963 0.05823 37 13 S 1S 0.00782 0.00000 -0.00387 0.00288 0.00000 38 1PX -0.04006 -0.00001 0.00359 -0.01737 0.00001 39 1PY -0.00001 0.01343 0.00000 0.00000 0.00173 40 1PZ -0.01008 0.00000 0.00863 -0.00374 0.00000 41 1D 0 -0.00638 0.00000 -0.00069 -0.00455 0.00000 42 1D+1 -0.01539 0.00000 0.00240 -0.01280 0.00001 43 1D-1 0.00000 0.00384 0.00000 -0.00001 0.00024 44 1D+2 0.00086 0.00000 0.00185 0.00237 0.00000 45 1D-2 0.00000 0.00896 0.00000 0.00000 0.00266 46 14 O 1S -0.00147 0.00000 -0.00145 -0.00100 0.00000 47 1PX 0.01282 0.00000 -0.00125 0.00736 0.00000 48 1PY 0.00000 -0.00443 0.00000 0.00000 0.00033 49 1PZ 0.00982 0.00000 0.00032 0.00511 0.00000 50 15 O 1S 0.00595 0.00000 -0.00008 0.00072 0.00000 51 1PX -0.00072 0.00000 -0.00133 0.00508 0.00000 52 1PY 0.00000 -0.00693 0.00000 0.00000 0.00007 53 1PZ 0.01417 0.00000 0.00003 0.01051 -0.00001 54 16 H 1S 0.12312 -0.06935 0.14325 0.37719 -0.15492 55 17 H 1S -0.14043 -0.02192 0.00222 -0.26067 -0.03983 56 18 H 1S 0.12307 0.06951 0.14328 0.37767 0.15452 57 19 H 1S -0.14044 0.02179 0.00219 -0.26093 0.04016 46 47 48 49 50 V V V V V Eigenvalues -- 0.20193 0.20424 0.20818 0.21388 0.21510 1 1 C 1S -0.03493 0.12535 0.04632 0.01196 0.10093 2 1PX -0.05210 0.00726 0.06683 -0.03450 0.02906 3 1PY -0.14213 -0.12600 -0.08046 -0.08570 -0.08324 4 1PZ 0.07356 0.01475 -0.02623 0.02014 -0.00278 5 2 C 1S 0.03492 0.12539 0.04633 -0.01188 0.10072 6 1PX 0.05221 0.00731 0.06677 0.03449 0.02876 7 1PY -0.14213 0.12606 0.08039 -0.08566 0.08383 8 1PZ -0.07362 0.01474 -0.02619 -0.02013 -0.00259 9 3 C 1S -0.01579 -0.21963 -0.09668 0.10914 0.17300 10 1PX 0.03882 -0.13509 -0.00431 -0.01399 -0.20309 11 1PY -0.09060 -0.28298 -0.14826 -0.11784 0.09953 12 1PZ -0.01058 0.06282 -0.00176 0.00696 0.09847 13 4 C 1S -0.10903 -0.13529 0.04540 0.07824 -0.30786 14 1PX 0.08410 0.04252 -0.04713 -0.32646 0.08487 15 1PY 0.03311 -0.06829 0.04933 0.10364 -0.24706 16 1PZ -0.04413 -0.02110 0.02401 0.15813 -0.04264 17 5 C 1S 0.10888 -0.13525 0.04526 -0.07858 -0.30742 18 1PX -0.08415 0.04252 -0.04698 0.32657 0.08427 19 1PY 0.03320 0.06822 -0.04929 0.10392 0.24760 20 1PZ 0.04415 -0.02111 0.02394 -0.15819 -0.04235 21 6 C 1S 0.01581 -0.21971 -0.09670 -0.10894 0.17411 22 1PX -0.03888 -0.13506 -0.00432 0.01379 -0.20309 23 1PY -0.09034 0.28302 0.14830 -0.11798 -0.10049 24 1PZ 0.01061 0.06279 -0.00176 -0.00685 0.09848 25 7 C 1S 0.01074 0.07058 -0.37436 -0.21542 -0.13688 26 1PX 0.12429 0.16927 -0.05407 -0.06332 0.04476 27 1PY 0.32339 -0.05395 0.18501 0.15569 0.04460 28 1PZ -0.23194 -0.10066 0.03654 0.03087 -0.02176 29 8 C 1S -0.01091 0.07050 -0.37410 0.21556 -0.13677 30 1PX -0.12444 0.16934 -0.05397 0.06342 0.04488 31 1PY 0.32360 0.05389 -0.18497 0.15579 -0.04497 32 1PZ 0.23213 -0.10071 0.03640 -0.03091 -0.02199 33 9 H 1S 0.09882 0.42368 0.18685 0.03791 -0.20843 34 10 H 1S 0.14479 0.15594 -0.09363 -0.36947 0.37229 35 11 H 1S -0.14469 0.15589 -0.09339 0.36989 0.37172 36 12 H 1S -0.09859 0.42378 0.18688 -0.03816 -0.20999 37 13 S 1S 0.00000 0.00304 -0.00417 0.00000 0.00090 38 1PX -0.00001 -0.00197 -0.00989 0.00000 -0.00624 39 1PY 0.00315 0.00000 -0.00001 -0.00602 -0.00001 40 1PZ 0.00001 -0.00791 0.01475 -0.00001 0.00281 41 1D 0 0.00000 -0.00011 0.00084 0.00000 -0.00030 42 1D+1 0.00000 -0.00435 0.00581 0.00000 -0.00055 43 1D-1 0.00972 0.00000 -0.00001 0.00030 -0.00001 44 1D+2 0.00001 -0.00744 0.01507 0.00000 0.00345 45 1D-2 0.00666 0.00000 0.00000 -0.00177 -0.00001 46 14 O 1S 0.00000 0.00161 -0.00452 0.00000 -0.00143 47 1PX 0.00000 0.00105 0.00113 0.00000 0.00074 48 1PY -0.00246 0.00000 0.00001 0.00333 0.00000 49 1PZ 0.00001 -0.00203 0.00943 0.00000 0.00413 50 15 O 1S 0.00000 0.00051 0.00182 0.00000 0.00089 51 1PX 0.00000 -0.00110 0.00050 0.00000 0.00059 52 1PY -0.00392 0.00000 0.00000 0.00518 0.00000 53 1PZ 0.00000 -0.00054 0.00396 0.00000 0.00161 54 16 H 1S 0.34984 -0.17798 0.23289 -0.16669 0.03679 55 17 H 1S -0.33367 -0.10041 0.41313 -0.27352 0.13937 56 18 H 1S -0.34945 -0.17794 0.23321 0.16656 0.03718 57 19 H 1S 0.33354 -0.10053 0.41331 0.27335 0.13914 51 52 53 54 55 V V V V V Eigenvalues -- 0.21531 0.22060 0.28959 0.29302 0.30128 1 1 C 1S 0.06933 -0.05579 0.00444 0.00258 0.00107 2 1PX 0.06059 0.17478 0.00183 0.00491 -0.00484 3 1PY 0.14504 -0.09898 -0.00303 0.00070 -0.00201 4 1PZ -0.03921 -0.08895 0.00173 0.00151 -0.00397 5 2 C 1S -0.06966 0.05575 0.00444 -0.00258 0.00107 6 1PX -0.06070 -0.17481 0.00183 -0.00490 -0.00484 7 1PY 0.14477 -0.09903 0.00303 0.00070 0.00201 8 1PZ 0.03922 0.08897 0.00172 -0.00151 -0.00397 9 3 C 1S -0.27987 -0.11725 -0.00123 -0.00084 -0.00122 10 1PX -0.00141 0.02591 -0.00206 0.00037 -0.00068 11 1PY -0.31667 0.19581 0.00046 0.00023 0.00060 12 1PZ -0.00238 -0.00947 0.00120 -0.00021 0.00130 13 4 C 1S -0.10707 0.04535 -0.00048 0.00030 -0.00005 14 1PX 0.06705 0.23687 -0.00002 0.00046 0.00021 15 1PY 0.18584 -0.07854 -0.00046 0.00025 -0.00007 16 1PZ -0.03254 -0.11542 -0.00047 -0.00012 -0.00015 17 5 C 1S 0.10815 -0.04529 -0.00048 -0.00030 -0.00005 18 1PX -0.06734 -0.23687 -0.00002 -0.00046 0.00021 19 1PY 0.18496 -0.07859 0.00046 0.00025 0.00007 20 1PZ 0.03268 0.11543 -0.00047 0.00012 -0.00015 21 6 C 1S 0.27921 0.11722 -0.00123 0.00084 -0.00122 22 1PX 0.00212 -0.02587 -0.00206 -0.00037 -0.00068 23 1PY -0.31628 0.19580 -0.00046 0.00023 -0.00060 24 1PZ 0.00205 0.00945 0.00120 0.00021 0.00130 25 7 C 1S -0.06157 -0.32459 -0.00651 -0.01674 0.00764 26 1PX -0.03690 -0.06583 -0.00592 -0.02060 0.00851 27 1PY -0.06342 0.07711 -0.01962 -0.02101 -0.00398 28 1PZ 0.05577 0.08748 -0.00883 -0.02265 0.00770 29 8 C 1S 0.06207 0.32479 -0.00650 0.01674 0.00764 30 1PX 0.03678 0.06587 -0.00591 0.02060 0.00852 31 1PY -0.06328 0.07718 0.01961 -0.02102 0.00397 32 1PZ -0.05571 -0.08748 -0.00882 0.02265 0.00770 33 9 H 1S 0.45893 -0.07066 0.00022 0.00060 0.00030 34 10 H 1S 0.05118 0.18869 0.00038 0.00002 0.00013 35 11 H 1S -0.05248 -0.18875 0.00038 -0.00002 0.00013 36 12 H 1S -0.45812 0.07068 0.00022 -0.00060 0.00030 37 13 S 1S 0.00000 0.00000 -0.09621 0.00002 0.10045 38 1PX 0.00001 0.00000 -0.00788 0.00000 0.06089 39 1PY -0.00440 -0.01172 0.00000 0.03910 0.00001 40 1PZ -0.00001 -0.00001 -0.00189 0.00000 0.05294 41 1D 0 0.00000 0.00000 -0.03012 -0.00013 0.47303 42 1D+1 0.00000 0.00000 0.93833 -0.00021 -0.02308 43 1D-1 -0.00485 -0.00435 0.00012 0.68734 0.00019 44 1D+2 -0.00001 0.00000 0.13077 -0.00011 0.83181 45 1D-2 -0.00382 -0.00706 0.00018 0.71501 0.00001 46 14 O 1S 0.00000 0.00000 0.05383 -0.00001 -0.06396 47 1PX 0.00000 0.00000 -0.07964 0.00001 -0.04721 48 1PY 0.00206 0.00640 -0.00004 -0.08153 0.00002 49 1PZ -0.00001 -0.00001 -0.18715 0.00004 0.16225 50 15 O 1S 0.00000 0.00000 0.05804 -0.00001 -0.06529 51 1PX 0.00000 0.00000 -0.20255 0.00003 0.15775 52 1PY 0.00286 0.00923 -0.00002 -0.06880 0.00000 53 1PZ 0.00000 0.00000 -0.04754 0.00001 -0.06929 54 16 H 1S -0.11766 -0.29433 0.00331 -0.00362 -0.00460 55 17 H 1S 0.00521 -0.25970 -0.00701 0.00067 -0.00535 56 18 H 1S 0.11749 0.29420 0.00332 0.00363 -0.00460 57 19 H 1S -0.00570 0.25950 -0.00701 -0.00066 -0.00535 56 57 V V Eigenvalues -- 0.30220 0.33749 1 1 C 1S -0.00028 -0.00060 2 1PX 0.00109 0.00253 3 1PY 0.00240 0.00130 4 1PZ 0.00321 0.00101 5 2 C 1S 0.00028 -0.00060 6 1PX -0.00109 0.00253 7 1PY 0.00240 -0.00130 8 1PZ -0.00321 0.00101 9 3 C 1S -0.00024 0.00073 10 1PX 0.00003 0.00015 11 1PY 0.00005 -0.00024 12 1PZ 0.00088 -0.00069 13 4 C 1S 0.00006 -0.00009 14 1PX 0.00013 -0.00027 15 1PY -0.00009 -0.00003 16 1PZ 0.00011 -0.00007 17 5 C 1S -0.00006 -0.00009 18 1PX -0.00013 -0.00027 19 1PY -0.00009 0.00003 20 1PZ -0.00011 -0.00007 21 6 C 1S 0.00024 0.00073 22 1PX -0.00003 0.00015 23 1PY 0.00005 0.00024 24 1PZ -0.00088 -0.00069 25 7 C 1S 0.00144 0.00004 26 1PX -0.00466 -0.00153 27 1PY -0.00064 -0.00146 28 1PZ 0.00248 0.00087 29 8 C 1S -0.00144 0.00004 30 1PX 0.00465 -0.00153 31 1PY -0.00064 0.00146 32 1PZ -0.00248 0.00087 33 9 H 1S 0.00006 -0.00025 34 10 H 1S 0.00000 -0.00005 35 11 H 1S 0.00000 -0.00005 36 12 H 1S -0.00006 -0.00025 37 13 S 1S 0.00000 0.00307 38 1PX 0.00000 -0.14513 39 1PY -0.00017 0.00002 40 1PZ 0.00000 0.16713 41 1D 0 -0.00018 0.79013 42 1D+1 0.00004 0.08672 43 1D-1 0.70452 0.00014 44 1D+2 -0.00005 -0.44853 45 1D-2 -0.67946 -0.00003 46 14 O 1S 0.00000 -0.10001 47 1PX 0.00001 -0.12660 48 1PY -0.14248 0.00002 49 1PZ 0.00002 0.18756 50 15 O 1S 0.00000 0.09602 51 1PX 0.00000 -0.15978 52 1PY 0.14690 0.00001 53 1PZ -0.00002 0.14835 54 16 H 1S 0.00211 -0.00007 55 17 H 1S 0.00083 -0.00068 56 18 H 1S -0.00210 -0.00007 57 19 H 1S -0.00083 -0.00068 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX -0.01975 0.94268 3 1PY 0.00770 0.00488 0.95305 4 1PZ -0.01252 -0.00569 0.00076 0.96330 5 2 C 1S 0.28034 -0.01791 0.47535 -0.03279 1.08974 6 1PX -0.01789 0.14517 -0.01543 0.12151 -0.01975 7 1PY -0.47536 0.01546 -0.64837 0.03417 -0.00770 8 1PZ -0.03277 0.12151 -0.03412 0.37688 -0.01252 9 3 C 1S -0.01023 0.00392 -0.01298 0.00529 0.27604 10 1PX -0.01529 0.00686 -0.02296 0.00860 0.37500 11 1PY 0.01951 0.00840 0.02447 -0.01353 -0.24094 12 1PZ 0.01030 -0.00368 0.01376 -0.00095 -0.20258 13 4 C 1S -0.02513 0.01556 -0.00495 -0.00908 -0.00201 14 1PX -0.00453 -0.02541 -0.00576 -0.05889 -0.01730 15 1PY 0.01514 -0.01941 -0.01573 0.01172 -0.00028 16 1PZ 0.01566 -0.05260 0.01251 -0.11633 0.00982 17 5 C 1S -0.00201 0.00048 0.00201 -0.00401 -0.02513 18 1PX -0.01730 0.01560 0.01982 -0.00600 -0.00453 19 1PY 0.00028 -0.00730 0.00565 0.00396 -0.01514 20 1PZ 0.00982 0.00241 -0.00879 0.01458 0.01566 21 6 C 1S 0.27605 -0.36086 -0.21714 0.20107 -0.01023 22 1PX 0.37500 -0.32147 -0.27355 0.35488 -0.01529 23 1PY 0.24095 -0.27875 -0.07534 0.15615 -0.01951 24 1PZ -0.20259 0.32399 0.14071 0.17891 0.01030 25 7 C 1S 0.31229 0.42876 -0.23845 -0.07972 -0.01354 26 1PX -0.43246 -0.24953 0.35912 0.47771 0.00955 27 1PY 0.24960 0.38285 -0.03797 0.08128 -0.02612 28 1PZ 0.10438 0.35256 -0.01697 0.54653 0.00334 29 8 C 1S -0.01354 0.00170 -0.01526 0.01056 0.31230 30 1PX 0.00955 0.00646 0.02864 0.00538 -0.43244 31 1PY 0.02613 -0.01952 0.02546 -0.01094 -0.24963 32 1PZ 0.00334 0.00394 0.00788 -0.00244 0.10439 33 9 H 1S 0.04038 -0.00109 0.05943 -0.00653 -0.01545 34 10 H 1S 0.00624 -0.00530 0.00059 0.00452 0.05083 35 11 H 1S 0.05083 -0.05560 -0.03310 0.03255 0.00624 36 12 H 1S -0.01545 0.02231 0.00120 -0.01322 0.04038 37 13 S 1S -0.01455 -0.07022 -0.01799 -0.13235 -0.01455 38 1PX -0.01360 -0.01580 -0.00386 0.00973 -0.01360 39 1PY -0.00699 -0.04480 -0.01226 -0.08879 0.00700 40 1PZ 0.00205 0.00678 0.00322 0.02882 0.00205 41 1D 0 0.00011 0.00923 0.00176 0.01914 0.00011 42 1D+1 -0.00383 -0.01700 -0.00487 -0.03719 -0.00382 43 1D-1 0.00132 0.01279 0.00403 0.02432 -0.00132 44 1D+2 0.01006 0.02865 0.00690 0.03661 0.01006 45 1D-2 0.00312 0.01697 0.00286 0.02682 -0.00312 46 14 O 1S 0.00029 0.00682 0.00134 0.01032 0.00029 47 1PX 0.01238 0.02866 0.00492 0.03412 0.01238 48 1PY 0.00417 0.03523 0.00859 0.06991 -0.00418 49 1PZ -0.00415 -0.04189 -0.01070 -0.07771 -0.00415 50 15 O 1S 0.00627 0.01370 0.00272 0.01600 0.00627 51 1PX -0.01529 -0.04514 -0.00945 -0.07080 -0.01529 52 1PY 0.00117 0.03335 0.00947 0.06986 -0.00117 53 1PZ 0.00891 0.03400 0.00855 0.04862 0.00891 54 16 H 1S -0.01354 0.01201 -0.01504 0.03076 -0.00779 55 17 H 1S 0.05028 -0.00450 0.06755 -0.01672 -0.00524 56 18 H 1S -0.00779 -0.02189 0.01199 -0.02798 -0.01354 57 19 H 1S -0.00524 -0.01565 -0.00999 -0.00210 0.05028 6 7 8 9 10 6 1PX 0.94267 7 1PY -0.00488 0.95304 8 1PZ -0.00570 -0.00075 0.96327 9 3 C 1S -0.36087 0.21713 0.20106 1.11070 10 1PX -0.32149 0.27355 0.35487 0.00597 0.98471 11 1PY 0.27875 -0.07533 -0.15613 0.06962 0.00553 12 1PZ 0.32399 -0.14069 0.17890 0.00067 0.01957 13 4 C 1S 0.00048 -0.00201 -0.00401 0.31334 -0.38428 14 1PX 0.01561 -0.01982 -0.00599 0.39823 -0.17882 15 1PY 0.00730 0.00565 -0.00396 0.24793 -0.29283 16 1PZ 0.00241 0.00879 0.01459 -0.19380 0.51149 17 5 C 1S 0.01556 0.00495 -0.00908 0.00185 0.00236 18 1PX -0.02542 0.00576 -0.05888 -0.00824 0.00698 19 1PY 0.01940 -0.01573 -0.01173 -0.00487 0.02141 20 1PZ -0.05260 -0.01252 -0.11632 0.00070 -0.00657 21 6 C 1S 0.00392 0.01298 0.00529 -0.02083 -0.00141 22 1PX 0.00686 0.02296 0.00860 -0.00141 -0.07159 23 1PY -0.00840 0.02447 0.01353 -0.01449 -0.00296 24 1PZ -0.00368 -0.01376 -0.00096 0.00004 -0.10606 25 7 C 1S 0.00170 0.01526 0.01056 0.01940 0.02804 26 1PX 0.00646 -0.02864 0.00539 -0.03147 -0.02320 27 1PY 0.01953 0.02546 0.01094 0.01342 0.02641 28 1PZ 0.00394 -0.00788 -0.00244 -0.00475 0.01731 29 8 C 1S 0.42874 0.23848 -0.07976 -0.01885 -0.01371 30 1PX -0.24947 -0.35911 0.47772 0.02539 0.01823 31 1PY -0.38285 -0.03801 -0.08122 -0.01369 0.00582 32 1PZ 0.35259 0.01701 0.54657 -0.01009 -0.01439 33 9 H 1S 0.02231 -0.00120 -0.01322 0.56942 0.01401 34 10 H 1S -0.05560 0.03310 0.03255 -0.01937 0.01059 35 11 H 1S -0.00530 -0.00059 0.00452 0.03965 -0.04222 36 12 H 1S -0.00109 -0.05943 -0.00653 0.00815 0.00129 37 13 S 1S -0.07020 0.01798 -0.13231 0.00803 -0.00825 38 1PX -0.01580 0.00386 0.00972 -0.00448 0.00373 39 1PY 0.04481 -0.01225 0.08880 0.00624 -0.00789 40 1PZ 0.00678 -0.00321 0.02880 -0.00560 0.00301 41 1D 0 0.00923 -0.00176 0.01913 -0.00001 0.00237 42 1D+1 -0.01699 0.00487 -0.03717 0.00253 -0.00370 43 1D-1 -0.01278 0.00403 -0.02430 -0.00152 0.00115 44 1D+2 0.02865 -0.00690 0.03661 -0.00212 0.00149 45 1D-2 -0.01697 0.00286 -0.02683 -0.00095 0.00182 46 14 O 1S 0.00682 -0.00134 0.01031 0.00025 0.00017 47 1PX 0.02865 -0.00492 0.03410 -0.00072 0.00114 48 1PY -0.03525 0.00859 -0.06994 -0.00340 0.00461 49 1PZ -0.04186 0.01069 -0.07766 0.00305 -0.00619 50 15 O 1S 0.01370 -0.00272 0.01600 -0.00065 0.00002 51 1PX -0.04512 0.00944 -0.07077 0.00504 -0.00537 52 1PY -0.03335 0.00947 -0.06985 -0.00415 0.00356 53 1PZ 0.03400 -0.00855 0.04861 0.00009 0.00292 54 16 H 1S -0.02189 -0.01200 -0.02798 0.04779 0.06165 55 17 H 1S -0.01565 0.01000 -0.00209 -0.01807 -0.01893 56 18 H 1S 0.01201 0.01504 0.03076 0.00395 0.00382 57 19 H 1S -0.00449 -0.06754 -0.01672 -0.00635 -0.00952 11 12 13 14 15 11 1PY 1.07193 12 1PZ -0.00464 1.00486 13 4 C 1S -0.26723 0.18315 1.10810 14 1PX -0.29512 0.51108 -0.05935 1.03477 15 1PY -0.07355 0.13769 0.02674 -0.03376 0.99097 16 1PZ 0.13713 0.63707 0.02843 -0.02424 0.01698 17 5 C 1S 0.01294 -0.00130 0.26771 0.00948 -0.47845 18 1PX -0.00656 -0.00220 0.00947 0.14200 -0.00094 19 1PY 0.02069 -0.00846 0.47845 0.00097 -0.67068 20 1PZ 0.00615 0.00740 -0.00524 0.11332 0.00174 21 6 C 1S 0.01449 0.00004 0.00185 -0.00824 0.00487 22 1PX 0.00295 -0.10606 0.00236 0.00698 -0.02141 23 1PY 0.00792 -0.00157 -0.01294 0.00656 0.02069 24 1PZ 0.00156 -0.23766 -0.00130 -0.00220 0.00846 25 7 C 1S -0.01743 -0.00334 0.00419 -0.00092 -0.00003 26 1PX 0.02679 0.05382 -0.00627 -0.00357 0.00248 27 1PY -0.00884 0.01535 0.00514 -0.00217 -0.00208 28 1PZ 0.00470 0.05289 0.00195 -0.00010 -0.00038 29 8 C 1S -0.00698 0.00858 0.02301 0.01513 0.01549 30 1PX -0.01517 -0.01721 -0.02770 -0.07459 -0.02149 31 1PY -0.00520 -0.00403 -0.00829 0.01708 -0.00613 32 1PZ 0.00827 -0.00627 0.00536 -0.06736 0.00294 33 9 H 1S 0.79723 -0.00138 -0.01629 -0.01335 -0.00331 34 10 H 1S 0.01372 -0.00318 0.57105 -0.63455 0.37242 35 11 H 1S -0.02948 0.01965 -0.01936 -0.00214 0.02299 36 12 H 1S -0.00306 0.00018 0.04777 0.00337 -0.07319 37 13 S 1S -0.00737 -0.04693 -0.00060 0.02917 0.00067 38 1PX 0.00233 0.01877 -0.00044 -0.00748 -0.00014 39 1PY -0.00273 -0.03570 -0.00094 -0.01976 -0.00104 40 1PZ 0.00263 0.02123 0.00040 -0.00667 0.00000 41 1D 0 0.00070 0.00643 -0.00010 -0.00504 -0.00018 42 1D+1 -0.00174 -0.01538 -0.00013 0.00880 0.00006 43 1D-1 0.00053 0.00604 0.00027 0.00452 0.00023 44 1D+2 0.00227 0.01201 0.00054 -0.00684 -0.00011 45 1D-2 0.00037 0.00611 0.00013 0.00470 0.00014 46 14 O 1S 0.00025 0.00034 -0.00003 -0.00207 -0.00006 47 1PX 0.00198 0.00865 0.00046 -0.00678 -0.00017 48 1PY 0.00142 0.01910 0.00069 0.01463 0.00058 49 1PZ -0.00320 -0.02503 -0.00010 0.01803 0.00036 50 15 O 1S 0.00074 0.00313 0.00032 -0.00221 -0.00002 51 1PX -0.00415 -0.02897 -0.00099 0.01573 0.00009 52 1PY 0.00212 0.01977 0.00061 0.01443 0.00084 53 1PZ 0.00118 0.00901 0.00018 -0.00911 -0.00023 54 16 H 1S -0.02704 -0.00882 -0.00636 -0.00437 -0.00363 55 17 H 1S 0.01237 0.00137 0.00447 0.00692 0.00098 56 18 H 1S -0.00413 -0.00421 -0.00222 -0.00724 0.00271 57 19 H 1S 0.00740 0.00218 -0.00125 0.00192 -0.00139 16 17 18 19 20 16 1PZ 0.99165 17 5 C 1S -0.00523 1.10810 18 1PX 0.11332 -0.05935 1.03477 19 1PY -0.00171 -0.02674 0.03376 0.99098 20 1PZ 0.31931 0.02843 -0.02424 -0.01698 0.99166 21 6 C 1S 0.00070 0.31334 0.39824 -0.24792 -0.19379 22 1PX -0.00656 -0.38429 -0.17885 0.29284 0.51148 23 1PY -0.00615 0.26722 0.29512 -0.07354 -0.13709 24 1PZ 0.00741 0.18314 0.51107 -0.13765 0.63708 25 7 C 1S -0.00616 0.02301 0.01513 -0.01549 -0.03752 26 1PX -0.00633 -0.02771 -0.07460 0.02149 -0.07739 27 1PY -0.01043 0.00829 -0.01709 -0.00613 -0.06648 28 1PZ -0.00557 0.00536 -0.06736 -0.00295 -0.15314 29 8 C 1S -0.03751 0.00419 -0.00092 0.00003 -0.00616 30 1PX -0.07739 -0.00627 -0.00356 -0.00248 -0.00633 31 1PY 0.06647 -0.00514 0.00217 -0.00208 0.01043 32 1PZ -0.15314 0.00195 -0.00009 0.00038 -0.00556 33 9 H 1S 0.00676 0.04777 0.00337 0.07319 0.00015 34 10 H 1S 0.30812 -0.01936 -0.00214 -0.02299 0.00106 35 11 H 1S 0.00106 0.57105 -0.63454 -0.37243 0.30812 36 12 H 1S 0.00015 -0.01629 -0.01335 0.00331 0.00676 37 13 S 1S 0.06309 -0.00060 0.02917 -0.00066 0.06311 38 1PX -0.01378 -0.00044 -0.00749 0.00014 -0.01378 39 1PY -0.03582 0.00094 0.01976 -0.00104 0.03581 40 1PZ -0.01484 0.00040 -0.00668 0.00000 -0.01485 41 1D 0 -0.01028 -0.00010 -0.00505 0.00018 -0.01028 42 1D+1 0.01869 -0.00013 0.00880 -0.00006 0.01869 43 1D-1 0.00839 -0.00027 -0.00453 0.00023 -0.00840 44 1D+2 -0.01611 0.00054 -0.00685 0.00011 -0.01611 45 1D-2 0.00926 -0.00013 -0.00470 0.00014 -0.00925 46 14 O 1S -0.00436 -0.00003 -0.00207 0.00006 -0.00437 47 1PX -0.01555 0.00046 -0.00678 0.00017 -0.01556 48 1PY 0.02739 -0.00069 -0.01462 0.00058 -0.02738 49 1PZ 0.03842 -0.00010 0.01804 -0.00036 0.03844 50 15 O 1S -0.00569 0.00032 -0.00221 0.00002 -0.00570 51 1PX 0.03569 -0.00099 0.01574 -0.00009 0.03570 52 1PY 0.02672 -0.00061 -0.01443 0.00084 -0.02673 53 1PZ -0.02010 0.00018 -0.00911 0.00022 -0.02010 54 16 H 1S 0.01405 -0.00222 -0.00724 -0.00271 -0.01303 55 17 H 1S 0.00052 -0.00125 0.00192 0.00139 0.00724 56 18 H 1S -0.01303 -0.00635 -0.00437 0.00363 0.01405 57 19 H 1S 0.00723 0.00447 0.00692 -0.00098 0.00052 21 22 23 24 25 21 6 C 1S 1.11069 22 1PX 0.00597 0.98471 23 1PY -0.06962 -0.00554 1.07193 24 1PZ 0.00068 0.01957 0.00464 1.00486 25 7 C 1S -0.01885 -0.01371 0.00698 0.00858 1.13338 26 1PX 0.02539 0.01823 0.01517 -0.01721 0.05874 27 1PY 0.01369 -0.00582 -0.00520 0.00403 -0.02240 28 1PZ -0.01009 -0.01439 -0.00827 -0.00627 -0.00431 29 8 C 1S 0.01940 0.02804 0.01743 -0.00335 -0.02737 30 1PX -0.03147 -0.02320 -0.02679 0.05381 -0.02953 31 1PY -0.01342 -0.02641 -0.00884 -0.01534 0.02994 32 1PZ -0.00475 0.01730 -0.00470 0.05289 -0.03006 33 9 H 1S 0.00815 0.00129 0.00306 0.00018 -0.00701 34 10 H 1S 0.03965 -0.04222 0.02948 0.01965 0.00506 35 11 H 1S -0.01937 0.01059 -0.01372 -0.00318 -0.00722 36 12 H 1S 0.56942 0.01404 -0.79723 -0.00136 -0.01044 37 13 S 1S 0.00803 -0.00824 0.00737 -0.04692 0.01955 38 1PX -0.00448 0.00373 -0.00233 0.01877 -0.04646 39 1PY -0.00625 0.00789 -0.00272 0.03571 -0.07750 40 1PZ -0.00560 0.00301 -0.00263 0.02123 -0.04703 41 1D 0 -0.00001 0.00236 -0.00070 0.00643 0.00119 42 1D+1 0.00253 -0.00370 0.00174 -0.01538 0.01409 43 1D-1 0.00152 -0.00115 0.00053 -0.00603 0.01846 44 1D+2 -0.00212 0.00149 -0.00227 0.01201 0.00044 45 1D-2 0.00095 -0.00182 0.00037 -0.00612 0.01903 46 14 O 1S 0.00025 0.00017 -0.00025 0.00034 0.00692 47 1PX -0.00072 0.00114 -0.00198 0.00865 0.01724 48 1PY 0.00341 -0.00461 0.00142 -0.01911 0.03517 49 1PZ 0.00305 -0.00618 0.00320 -0.02502 0.00560 50 15 O 1S -0.00065 0.00002 -0.00074 0.00313 0.00243 51 1PX 0.00504 -0.00537 0.00415 -0.02897 0.01713 52 1PY 0.00415 -0.00356 0.00212 -0.01977 0.03861 53 1PZ 0.00009 0.00292 -0.00118 0.00900 0.02211 54 16 H 1S 0.00395 0.00382 0.00413 -0.00421 0.00247 55 17 H 1S -0.00635 -0.00952 -0.00740 0.00218 0.01073 56 18 H 1S 0.04779 0.06165 0.02704 -0.00882 0.55583 57 19 H 1S -0.01807 -0.01893 -0.01236 0.00137 0.54795 26 27 28 29 30 26 1PX 1.05872 27 1PY 0.03757 1.13169 28 1PZ -0.01734 -0.03949 1.08869 29 8 C 1S -0.02952 -0.02993 -0.03004 1.13338 30 1PX -0.10363 -0.06570 -0.12682 0.05874 1.05873 31 1PY 0.06568 0.04647 0.09621 0.02240 -0.03758 32 1PZ -0.12683 -0.09623 -0.22582 -0.00432 -0.01733 33 9 H 1S 0.01042 -0.00586 0.00196 -0.01044 0.01272 34 10 H 1S -0.00820 0.00177 -0.00153 -0.00722 0.01057 35 11 H 1S 0.01057 -0.00357 -0.00330 0.00506 -0.00820 36 12 H 1S 0.01273 -0.00554 0.00572 -0.00701 0.01042 37 13 S 1S 0.10266 0.07490 0.17022 0.01954 0.10265 38 1PX -0.06853 -0.07569 -0.12120 -0.04644 -0.06852 39 1PY -0.14744 -0.09143 -0.17890 0.07748 0.14742 40 1PZ -0.09044 -0.07759 -0.08644 -0.04701 -0.09043 41 1D 0 -0.00527 -0.00123 -0.03466 0.00119 -0.00527 42 1D+1 0.04029 0.03355 0.05669 0.01408 0.04029 43 1D-1 0.03402 0.02352 0.03137 -0.01846 -0.03403 44 1D+2 -0.01961 -0.00081 -0.02278 0.00044 -0.01961 45 1D-2 0.03004 0.02434 0.04091 -0.01902 -0.03004 46 14 O 1S 0.00654 0.00616 -0.00631 0.00692 0.00653 47 1PX 0.00913 0.01473 0.00463 0.01723 0.00913 48 1PY 0.06264 0.03785 0.07391 -0.03516 -0.06263 49 1PZ 0.04615 0.03093 0.10250 0.00561 0.04618 50 15 O 1S -0.00395 0.00213 0.00408 0.00243 -0.00395 51 1PX 0.05697 0.03383 0.06250 0.01713 0.05697 52 1PY 0.06322 0.03949 0.07016 -0.03861 -0.06323 53 1PZ 0.00251 0.01057 -0.02375 0.02211 0.00251 54 16 H 1S 0.00428 0.01404 0.00305 0.55583 0.51528 55 17 H 1S 0.01281 0.00982 0.00979 0.54795 0.06018 56 18 H 1S 0.51522 0.28469 -0.54307 0.00247 0.00428 57 19 H 1S 0.06022 -0.78899 0.18941 0.01073 0.01281 31 32 33 34 35 31 1PY 1.13170 32 1PZ 0.03948 1.08871 33 9 H 1S 0.00554 0.00572 0.84451 34 10 H 1S 0.00357 -0.00330 -0.01430 0.84977 35 11 H 1S -0.00177 -0.00153 -0.01292 -0.01116 0.84977 36 12 H 1S 0.00587 0.00195 0.01121 -0.01292 -0.01430 37 13 S 1S -0.07488 0.17022 -0.00317 0.00226 0.00226 38 1PX 0.07566 -0.12118 -0.00050 -0.00054 -0.00054 39 1PY -0.09141 0.17887 0.00169 0.00166 -0.00166 40 1PZ 0.07758 -0.08644 0.00021 -0.00089 -0.00089 41 1D 0 0.00123 -0.03466 0.00051 -0.00017 -0.00017 42 1D+1 -0.03354 0.05670 -0.00085 0.00054 0.00054 43 1D-1 0.02352 -0.03138 -0.00043 -0.00033 0.00033 44 1D+2 0.00081 -0.02278 0.00119 -0.00076 -0.00076 45 1D-2 0.02433 -0.04090 -0.00036 -0.00019 0.00019 46 14 O 1S -0.00615 -0.00632 0.00039 -0.00005 -0.00005 47 1PX -0.01472 0.00462 0.00080 -0.00068 -0.00068 48 1PY 0.03784 -0.07389 -0.00075 -0.00094 0.00094 49 1PZ -0.03094 0.10253 -0.00213 0.00097 0.00097 50 15 O 1S -0.00213 0.00408 0.00048 -0.00029 -0.00029 51 1PX -0.03383 0.06251 -0.00174 0.00153 0.00153 52 1PY 0.03949 -0.07017 -0.00095 -0.00112 0.00112 53 1PZ -0.01057 -0.02374 0.00164 -0.00035 -0.00035 54 16 H 1S -0.28470 -0.54301 0.00342 0.01017 0.00078 55 17 H 1S 0.78899 0.18939 0.01782 -0.00398 -0.00033 56 18 H 1S -0.01405 0.00305 -0.00253 0.00078 0.01017 57 19 H 1S -0.00983 0.00980 0.00889 -0.00033 -0.00398 36 37 38 39 40 36 12 H 1S 0.84451 37 13 S 1S -0.00317 1.80219 38 1PX -0.00050 -0.17373 0.81623 39 1PY -0.00169 -0.00002 0.00001 0.75530 40 1PZ 0.00021 -0.15799 0.06319 0.00001 0.80755 41 1D 0 0.00051 -0.05186 -0.00850 0.00000 0.11630 42 1D+1 -0.00085 0.13575 -0.07306 -0.00002 -0.05050 43 1D-1 0.00043 -0.00002 0.00001 0.03018 0.00002 44 1D+2 0.00119 -0.06573 0.11427 0.00000 0.03132 45 1D-2 0.00036 0.00001 0.00000 0.03305 -0.00001 46 14 O 1S 0.00039 0.07161 -0.08021 0.00004 0.35349 47 1PX 0.00081 0.13797 0.44848 0.00003 0.31127 48 1PY 0.00075 -0.00003 0.00002 0.62574 -0.00017 49 1PZ -0.00213 -0.19769 0.18981 -0.00016 -0.63401 50 15 O 1S 0.00048 0.07018 0.34372 0.00000 -0.12035 51 1PX -0.00174 -0.16718 -0.55682 -0.00001 0.30140 52 1PY 0.00095 0.00001 0.00000 0.61760 -0.00003 53 1PZ 0.00164 0.16500 0.43000 -0.00002 0.36536 54 16 H 1S -0.00253 -0.02233 -0.00141 0.03520 -0.04016 55 17 H 1S 0.00889 0.00856 -0.00118 0.00878 0.00353 56 18 H 1S 0.00342 -0.02235 -0.00140 -0.03519 -0.04016 57 19 H 1S 0.01782 0.00855 -0.00118 -0.00879 0.00353 41 42 43 44 45 41 1D 0 0.10744 42 1D+1 -0.06041 0.20239 43 1D-1 0.00001 -0.00001 0.05506 44 1D+2 -0.01224 -0.08837 0.00000 0.06768 45 1D-2 0.00000 0.00002 -0.03296 0.00000 0.04646 46 14 O 1S 0.09144 -0.08085 0.00002 0.02392 -0.00001 47 1PX 0.20521 0.23503 0.00003 -0.16330 0.00003 48 1PY -0.00008 0.00006 0.26987 -0.00004 -0.12250 49 1PZ -0.21279 0.30875 -0.00009 -0.09411 0.00005 50 15 O 1S -0.00682 -0.09605 0.00001 0.08108 -0.00001 51 1PX -0.07106 0.35694 -0.00002 -0.18455 0.00002 52 1PY 0.00000 0.00001 -0.15489 0.00001 0.25313 53 1PZ -0.27884 0.12298 -0.00002 0.14224 0.00000 54 16 H 1S 0.02073 -0.00508 -0.01396 0.00664 -0.00676 55 17 H 1S -0.00542 -0.00288 0.00124 -0.00529 0.00041 56 18 H 1S 0.02074 -0.00509 0.01397 0.00664 0.00676 57 19 H 1S -0.00542 -0.00288 -0.00124 -0.00529 -0.00041 46 47 48 49 50 46 14 O 1S 1.87480 47 1PX -0.07787 1.66802 48 1PY 0.00003 0.00002 1.63599 49 1PZ 0.24879 0.12493 -0.00002 1.46492 50 15 O 1S 0.04361 -0.08598 -0.00001 -0.06968 1.87418 51 1PX -0.07837 0.10782 0.00003 0.08429 0.23522 52 1PY -0.00001 -0.00001 -0.27593 0.00006 0.00000 53 1PZ -0.07539 -0.25510 0.00005 0.13329 -0.10836 54 16 H 1S 0.01323 0.01698 -0.01853 -0.03151 0.00335 55 17 H 1S -0.00181 -0.00366 -0.00358 0.00288 0.00022 56 18 H 1S 0.01323 0.01698 0.01851 -0.03153 0.00335 57 19 H 1S -0.00181 -0.00365 0.00359 0.00287 0.00022 51 52 53 54 55 51 1PX 1.51543 52 1PY 0.00001 1.64423 53 1PZ 0.14689 0.00001 1.63885 54 16 H 1S -0.01412 -0.01577 0.01424 0.82429 55 17 H 1S -0.00223 -0.00300 -0.00524 0.01028 0.83412 56 18 H 1S -0.01412 0.01577 0.01425 0.03620 0.00040 57 19 H 1S -0.00223 0.00301 -0.00524 0.00040 0.00325 56 57 56 18 H 1S 0.82429 57 19 H 1S 0.01028 0.83413 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.08974 2 1PX 0.00000 0.94268 3 1PY 0.00000 0.00000 0.95305 4 1PZ 0.00000 0.00000 0.00000 0.96330 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.08974 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.94267 7 1PY 0.00000 0.95304 8 1PZ 0.00000 0.00000 0.96327 9 3 C 1S 0.00000 0.00000 0.00000 1.11070 10 1PX 0.00000 0.00000 0.00000 0.00000 0.98471 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.07193 12 1PZ 0.00000 1.00486 13 4 C 1S 0.00000 0.00000 1.10810 14 1PX 0.00000 0.00000 0.00000 1.03477 15 1PY 0.00000 0.00000 0.00000 0.00000 0.99097 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.99165 17 5 C 1S 0.00000 1.10810 18 1PX 0.00000 0.00000 1.03477 19 1PY 0.00000 0.00000 0.00000 0.99098 20 1PZ 0.00000 0.00000 0.00000 0.00000 0.99166 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 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1.11069 22 1PX 0.00000 0.98471 23 1PY 0.00000 0.00000 1.07193 24 1PZ 0.00000 0.00000 0.00000 1.00486 25 7 C 1S 0.00000 0.00000 0.00000 0.00000 1.13338 26 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 28 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 29 8 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.05872 27 1PY 0.00000 1.13169 28 1PZ 0.00000 0.00000 1.08869 29 8 C 1S 0.00000 0.00000 0.00000 1.13338 30 1PX 0.00000 0.00000 0.00000 0.00000 1.05873 31 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 33 9 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 34 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 35 11 H 1S 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 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PY 1.13170 32 1PZ 0.00000 1.08871 33 9 H 1S 0.00000 0.00000 0.84451 34 10 H 1S 0.00000 0.00000 0.00000 0.84977 35 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.84977 36 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 13 S 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 39 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 0.84451 37 13 S 1S 0.00000 1.80219 38 1PX 0.00000 0.00000 0.81623 39 1PY 0.00000 0.00000 0.00000 0.75530 40 1PZ 0.00000 0.00000 0.00000 0.00000 0.80755 41 1D 0 0.00000 0.00000 0.00000 0.00000 0.00000 42 1D+1 0.00000 0.00000 0.00000 0.00000 0.00000 43 1D-1 0.00000 0.00000 0.00000 0.00000 0.00000 44 1D+2 0.00000 0.00000 0.00000 0.00000 0.00000 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.00000 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1D 0 0.10744 42 1D+1 0.00000 0.20239 43 1D-1 0.00000 0.00000 0.05506 44 1D+2 0.00000 0.00000 0.00000 0.06768 45 1D-2 0.00000 0.00000 0.00000 0.00000 0.04646 46 14 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 14 O 1S 1.87480 47 1PX 0.00000 1.66802 48 1PY 0.00000 0.00000 1.63599 49 1PZ 0.00000 0.00000 0.00000 1.46492 50 15 O 1S 0.00000 0.00000 0.00000 0.00000 1.87418 51 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 54 16 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 55 17 H 1S 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 1PX 1.51543 52 1PY 0.00000 1.64423 53 1PZ 0.00000 0.00000 1.63885 54 16 H 1S 0.00000 0.00000 0.00000 0.82429 55 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.83412 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 0.82429 57 19 H 1S 0.00000 0.83413 Gross orbital populations: 1 1 1 C 1S 1.08974 2 1PX 0.94268 3 1PY 0.95305 4 1PZ 0.96330 5 2 C 1S 1.08974 6 1PX 0.94267 7 1PY 0.95304 8 1PZ 0.96327 9 3 C 1S 1.11070 10 1PX 0.98471 11 1PY 1.07193 12 1PZ 1.00486 13 4 C 1S 1.10810 14 1PX 1.03477 15 1PY 0.99097 16 1PZ 0.99165 17 5 C 1S 1.10810 18 1PX 1.03477 19 1PY 0.99098 20 1PZ 0.99166 21 6 C 1S 1.11069 22 1PX 0.98471 23 1PY 1.07193 24 1PZ 1.00486 25 7 C 1S 1.13338 26 1PX 1.05872 27 1PY 1.13169 28 1PZ 1.08869 29 8 C 1S 1.13338 30 1PX 1.05873 31 1PY 1.13170 32 1PZ 1.08871 33 9 H 1S 0.84451 34 10 H 1S 0.84977 35 11 H 1S 0.84977 36 12 H 1S 0.84451 37 13 S 1S 1.80219 38 1PX 0.81623 39 1PY 0.75530 40 1PZ 0.80755 41 1D 0 0.10744 42 1D+1 0.20239 43 1D-1 0.05506 44 1D+2 0.06768 45 1D-2 0.04646 46 14 O 1S 1.87480 47 1PX 1.66802 48 1PY 1.63599 49 1PZ 1.46492 50 15 O 1S 1.87418 51 1PX 1.51543 52 1PY 1.64423 53 1PZ 1.63885 54 16 H 1S 0.82429 55 17 H 1S 0.83412 56 18 H 1S 0.82429 57 19 H 1S 0.83413 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 3.948768 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 3.948720 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.172197 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.125500 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 4.125508 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.172187 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 4.412486 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 4.412515 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.844510 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.849771 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.849771 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.844512 13 S 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 S 4.660309 0.000000 0.000000 0.000000 0.000000 0.000000 14 O 0.000000 6.643727 0.000000 0.000000 0.000000 0.000000 15 O 0.000000 0.000000 6.672699 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.824288 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.834122 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.824287 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 C 0.000000 8 C 0.000000 9 H 0.000000 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 S 0.000000 14 O 0.000000 15 O 0.000000 16 H 0.000000 17 H 0.000000 18 H 0.000000 19 H 0.834126 Mulliken charges: 1 1 C 0.051232 2 C 0.051280 3 C -0.172197 4 C -0.125500 5 C -0.125508 6 C -0.172187 7 C -0.412486 8 C -0.412515 9 H 0.155490 10 H 0.150229 11 H 0.150229 12 H 0.155488 13 S 1.339691 14 O -0.643727 15 O -0.672699 16 H 0.175712 17 H 0.165878 18 H 0.175713 19 H 0.165874 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.051232 2 C 0.051280 3 C -0.016707 4 C 0.024730 5 C 0.024722 6 C -0.016699 7 C -0.070899 8 C -0.070925 13 S 1.339691 14 O -0.643727 15 O -0.672699 APT charges: 1 1 C -0.081703 2 C -0.081544 3 C -0.166630 4 C -0.161439 5 C -0.161487 6 C -0.166597 7 C -0.265309 8 C -0.265414 9 H 0.179005 10 H 0.190456 11 H 0.190459 12 H 0.179000 13 S 1.670985 14 O -0.792114 15 O -0.955198 16 H 0.123404 17 H 0.220332 18 H 0.123401 19 H 0.220331 Sum of APT charges = -0.00006 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081703 2 C -0.081544 3 C 0.012375 4 C 0.029017 5 C 0.028972 6 C 0.012403 7 C 0.078423 8 C 0.078322 13 S 1.670985 14 O -0.792114 15 O -0.955198 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.2242 Y= -0.0005 Z= -1.9519 Tot= 3.7690 N-N= 3.377042978724D+02 E-N=-6.035078457096D+02 KE=-3.434108532412D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.179078 -0.911257 2 O -1.109509 -1.101031 3 O -1.091813 -0.871286 4 O -1.031662 -1.024882 5 O -0.997353 -1.002876 6 O -0.910160 -0.910251 7 O -0.858946 -0.859459 8 O -0.782182 -0.777059 9 O -0.736725 -0.735604 10 O -0.731238 -0.607835 11 O -0.640868 -0.624417 12 O -0.619890 -0.575831 13 O -0.601207 -0.606880 14 O -0.554925 -0.472047 15 O -0.552543 -0.403008 16 O -0.541587 -0.426874 17 O -0.537178 -0.519987 18 O -0.532711 -0.426680 19 O -0.521923 -0.533820 20 O -0.512244 -0.481282 21 O -0.481921 -0.442157 22 O -0.466787 -0.448288 23 O -0.443616 -0.438854 24 O -0.435120 -0.269255 25 O -0.431643 -0.268673 26 O -0.415200 -0.381874 27 O -0.398925 -0.404903 28 O -0.329455 -0.292849 29 O -0.329420 -0.351325 30 V -0.054826 -0.293584 31 V -0.015575 -0.176715 32 V 0.016262 -0.263498 33 V 0.027776 -0.230664 34 V 0.046692 -0.097489 35 V 0.082046 -0.238587 36 V 0.102074 -0.037275 37 V 0.130756 -0.214246 38 V 0.134054 -0.206945 39 V 0.148535 -0.229284 40 V 0.159644 -0.195991 41 V 0.169949 -0.217896 42 V 0.175810 -0.197580 43 V 0.183568 -0.207579 44 V 0.196631 -0.235363 45 V 0.197516 -0.222730 46 V 0.201926 -0.240592 47 V 0.204240 -0.244122 48 V 0.208177 -0.268428 49 V 0.213877 -0.230337 50 V 0.215097 -0.230319 51 V 0.215312 -0.232400 52 V 0.220599 -0.225023 53 V 0.289594 -0.077290 54 V 0.293016 -0.123735 55 V 0.301278 -0.085659 56 V 0.302200 -0.106752 57 V 0.337487 -0.036261 Total kinetic energy from orbitals=-3.434108532412D+01 Exact polarizability: 160.714 -0.005 107.381 -19.807 -0.002 61.751 Approx polarizability: 131.005 -0.001 83.307 -27.326 0.001 56.608 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 --- -485.2922 -3.3080 -2.1256 -0.1963 -0.0181 0.5713 Low frequencies --- 1.4837 73.5732 77.5870 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 39.2234034 77.8533917 29.4609805 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 -- -485.2922 73.5731 77.5870 Red. masses -- 5.9673 7.6319 6.2026 Frc consts -- 0.8280 0.0243 0.0220 IR Inten -- 10.0564 3.4669 1.6065 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.05 0.04 0.03 0.00 -0.11 -0.03 -0.04 -0.06 2 6 -0.04 -0.05 0.04 0.03 0.00 -0.11 0.03 -0.04 0.06 3 6 0.02 -0.01 -0.03 0.10 0.00 0.02 0.11 -0.05 0.21 4 6 -0.01 -0.02 -0.01 0.19 0.00 0.21 0.07 -0.04 0.13 5 6 -0.01 0.02 -0.01 0.19 0.00 0.21 -0.07 -0.04 -0.13 6 6 0.02 0.01 -0.03 0.10 0.00 0.02 -0.11 -0.05 -0.21 7 6 0.23 0.16 0.24 0.03 0.01 -0.15 -0.05 -0.07 -0.05 8 6 0.23 -0.16 0.24 0.03 -0.01 -0.15 0.05 -0.07 0.05 9 1 0.02 -0.02 -0.02 0.09 0.00 -0.01 0.20 -0.05 0.39 10 1 0.01 0.01 -0.01 0.26 0.00 0.35 0.12 -0.04 0.24 11 1 0.01 -0.01 -0.01 0.26 0.00 0.35 -0.12 -0.04 -0.24 12 1 0.02 0.02 -0.02 0.09 0.00 -0.01 -0.20 -0.05 -0.39 13 16 -0.16 0.00 -0.17 -0.10 0.00 -0.04 0.00 0.03 0.00 14 8 0.02 0.00 -0.08 -0.40 0.00 -0.12 0.00 0.42 0.00 15 8 -0.04 0.00 0.03 0.03 0.00 0.25 0.00 -0.16 0.00 16 1 -0.16 0.06 -0.21 0.01 -0.03 -0.16 -0.04 -0.04 -0.05 17 1 0.27 -0.20 0.38 0.04 -0.01 -0.17 0.10 -0.08 0.10 18 1 -0.16 -0.06 -0.21 0.01 0.03 -0.16 0.04 -0.04 0.05 19 1 0.27 0.20 0.38 0.04 0.01 -0.17 -0.10 -0.08 -0.10 4 5 6 A A A Frequencies -- 97.8656 149.7740 165.2435 Red. masses -- 6.5295 10.1628 4.1011 Frc consts -- 0.0368 0.1343 0.0660 IR Inten -- 4.4842 4.9748 16.6444 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.10 -0.01 0.04 0.00 -0.17 0.03 0.02 0.05 2 6 0.05 -0.10 0.01 0.04 0.00 -0.17 -0.03 0.02 -0.05 3 6 0.15 -0.01 0.08 0.07 0.00 -0.12 0.03 0.00 0.11 4 6 0.08 0.08 0.06 0.18 0.00 0.10 0.04 -0.01 0.10 5 6 -0.08 0.08 -0.06 0.18 0.00 0.10 -0.04 -0.01 -0.10 6 6 -0.15 -0.01 -0.08 0.07 0.00 -0.12 -0.03 0.00 -0.11 7 6 -0.09 -0.18 0.04 0.08 0.00 -0.04 0.12 0.05 0.25 8 6 0.09 -0.18 -0.04 0.08 0.00 -0.04 -0.12 0.05 -0.25 9 1 0.28 -0.01 0.16 0.03 0.00 -0.21 0.08 0.00 0.23 10 1 0.16 0.14 0.13 0.25 0.00 0.25 0.10 -0.02 0.25 11 1 -0.16 0.14 -0.13 0.25 0.00 0.25 -0.10 -0.02 -0.25 12 1 -0.28 -0.01 -0.16 0.03 0.00 -0.21 -0.08 0.00 -0.23 13 16 0.00 0.01 0.00 -0.21 0.00 0.17 0.00 0.08 0.00 14 8 0.00 -0.12 0.00 0.17 0.00 0.27 0.00 -0.15 0.00 15 8 0.00 0.45 0.00 -0.38 0.00 -0.25 0.00 -0.11 0.00 16 1 0.01 -0.22 -0.10 0.17 0.00 0.03 -0.11 -0.07 -0.19 17 1 0.17 -0.18 -0.07 0.06 0.00 -0.03 -0.14 0.08 -0.40 18 1 -0.01 -0.22 0.10 0.17 0.00 0.03 0.11 -0.07 0.19 19 1 -0.17 -0.18 0.07 0.06 0.00 -0.03 0.14 0.08 0.40 7 8 9 A A A Frequencies -- 227.5022 241.1944 287.5563 Red. masses -- 5.2906 13.1637 3.8473 Frc consts -- 0.1613 0.4512 0.1874 IR Inten -- 5.2527 83.4784 24.9810 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.01 0.15 -0.04 -0.10 -0.03 -0.03 0.01 0.01 2 6 0.13 0.01 0.15 0.04 -0.10 0.03 -0.03 -0.01 0.01 3 6 0.14 0.01 0.18 0.06 -0.04 -0.04 0.04 0.01 0.11 4 6 -0.01 0.00 -0.15 0.01 0.02 -0.06 -0.03 0.00 -0.05 5 6 -0.01 0.00 -0.15 -0.01 0.02 0.06 -0.03 0.00 -0.05 6 6 0.14 -0.01 0.18 -0.06 -0.04 0.04 0.04 -0.01 0.11 7 6 0.04 -0.05 -0.03 -0.15 -0.15 -0.19 -0.01 0.13 -0.18 8 6 0.04 0.05 -0.03 0.15 -0.15 0.19 -0.01 -0.13 -0.18 9 1 0.24 0.00 0.37 0.09 -0.04 -0.10 0.12 0.01 0.26 10 1 -0.09 0.00 -0.32 -0.01 0.07 -0.15 -0.06 0.00 -0.11 11 1 -0.09 0.00 -0.32 0.01 0.07 0.15 -0.06 0.00 -0.11 12 1 0.24 0.00 0.37 -0.09 -0.04 0.10 0.12 -0.01 0.26 13 16 -0.06 0.00 0.01 0.00 0.50 0.00 -0.08 0.00 -0.02 14 8 -0.20 0.00 -0.04 0.00 -0.28 0.00 0.20 0.00 0.08 15 8 -0.16 0.00 -0.19 0.00 -0.27 0.00 0.01 0.00 0.17 16 1 0.02 0.01 -0.03 -0.02 -0.05 -0.03 -0.15 -0.28 -0.25 17 1 0.02 0.07 -0.11 0.17 -0.17 0.30 0.11 -0.11 -0.33 18 1 0.02 -0.01 -0.03 0.02 -0.05 0.03 -0.15 0.28 -0.25 19 1 0.02 -0.07 -0.11 -0.17 -0.17 -0.30 0.11 0.11 -0.33 10 11 12 A A A Frequencies -- 366.0691 410.2255 442.4495 Red. masses -- 3.6333 2.5415 2.6370 Frc consts -- 0.2869 0.2520 0.3042 IR Inten -- 43.4767 0.5070 0.9988 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 0.04 -0.03 0.14 -0.06 0.01 0.10 0.08 2 6 -0.05 0.00 0.04 0.03 0.14 0.06 -0.01 0.10 -0.08 3 6 -0.06 0.02 -0.03 -0.03 0.02 0.08 -0.08 0.01 -0.10 4 6 -0.03 0.00 0.03 -0.06 -0.08 -0.09 0.07 -0.07 0.14 5 6 -0.03 0.00 0.03 0.06 -0.08 0.09 -0.07 -0.07 -0.14 6 6 -0.06 -0.02 -0.03 0.03 0.02 -0.08 0.08 0.01 0.10 7 6 0.07 0.22 -0.04 -0.11 -0.04 0.07 -0.11 -0.03 -0.02 8 6 0.07 -0.22 -0.04 0.11 -0.04 -0.07 0.11 -0.03 0.02 9 1 -0.10 0.02 -0.12 -0.12 0.02 0.15 -0.20 0.01 -0.14 10 1 -0.03 0.00 0.04 -0.19 -0.14 -0.29 0.22 -0.10 0.49 11 1 -0.03 0.00 0.04 0.19 -0.14 0.29 -0.22 -0.10 -0.49 12 1 -0.10 -0.02 -0.12 0.12 0.02 -0.15 0.20 0.01 0.14 13 16 0.11 0.00 0.09 0.00 0.00 0.00 0.00 0.01 0.00 14 8 -0.14 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 15 8 0.00 0.00 -0.14 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.46 -0.06 -0.06 -0.26 -0.14 0.10 -0.13 0.04 17 1 0.27 -0.21 -0.21 0.35 -0.06 -0.17 0.21 -0.03 -0.03 18 1 -0.05 0.46 -0.06 0.06 -0.26 0.14 -0.10 -0.13 -0.04 19 1 0.27 0.21 -0.21 -0.35 -0.06 0.18 -0.21 -0.03 0.03 13 14 15 A A A Frequencies -- 449.1921 486.2833 558.3562 Red. masses -- 2.9813 4.8309 6.7791 Frc consts -- 0.3544 0.6731 1.2452 IR Inten -- 47.0445 0.3592 1.1507 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.01 0.23 0.18 -0.02 -0.09 -0.16 -0.02 0.05 2 6 0.10 0.01 0.23 -0.18 -0.02 0.09 -0.16 0.02 0.05 3 6 -0.05 0.03 -0.11 -0.16 0.11 0.05 0.05 0.35 -0.01 4 6 0.04 0.00 0.03 -0.14 0.13 0.10 0.25 0.02 -0.12 5 6 0.04 0.00 0.03 0.14 0.13 -0.10 0.25 -0.02 -0.12 6 6 -0.05 -0.03 -0.11 0.16 0.11 -0.05 0.05 -0.35 -0.01 7 6 0.00 -0.03 -0.04 0.12 -0.17 -0.06 -0.14 0.05 0.08 8 6 0.00 0.03 -0.04 -0.12 -0.17 0.06 -0.14 -0.05 0.08 9 1 -0.24 0.03 -0.49 -0.08 0.10 -0.02 0.06 0.33 0.03 10 1 -0.01 -0.01 -0.05 -0.17 -0.02 0.19 0.14 -0.20 -0.05 11 1 -0.01 0.01 -0.06 0.17 -0.02 -0.19 0.14 0.20 -0.05 12 1 -0.24 -0.03 -0.49 0.08 0.10 0.02 0.06 -0.33 0.03 13 16 -0.05 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 15 8 -0.02 0.00 0.04 0.00 0.00 0.00 0.01 0.00 0.00 16 1 -0.02 -0.09 -0.01 -0.28 -0.35 -0.03 -0.15 -0.06 0.08 17 1 -0.05 0.09 -0.30 0.09 -0.19 0.00 -0.12 -0.06 0.10 18 1 -0.02 0.09 -0.01 0.28 -0.35 0.03 -0.15 0.06 0.08 19 1 -0.05 -0.09 -0.30 -0.09 -0.19 0.00 -0.12 0.06 0.10 16 17 18 A A A Frequencies -- 708.2322 729.2372 741.1599 Red. masses -- 3.1340 1.1331 1.0748 Frc consts -- 0.9262 0.3550 0.3479 IR Inten -- 0.0283 3.3504 0.0044 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.03 0.26 0.00 0.00 0.01 -0.01 0.00 -0.02 2 6 -0.12 0.03 -0.26 0.00 0.00 0.01 0.01 0.00 0.02 3 6 0.00 0.02 0.04 0.02 -0.01 0.02 -0.01 0.00 0.01 4 6 -0.04 0.00 -0.06 0.01 0.00 0.01 -0.02 0.01 0.00 5 6 0.04 0.00 0.06 0.01 0.00 0.01 0.02 0.01 0.00 6 6 0.00 0.02 -0.04 0.02 0.01 0.02 0.01 0.00 -0.01 7 6 -0.02 -0.04 -0.03 -0.02 -0.02 -0.05 -0.02 -0.01 -0.04 8 6 0.02 -0.04 0.03 -0.02 0.02 -0.05 0.02 -0.01 0.04 9 1 0.20 0.01 0.53 -0.09 0.00 -0.22 0.02 0.00 0.06 10 1 -0.06 -0.03 -0.07 -0.09 0.00 -0.21 -0.02 -0.01 0.01 11 1 0.06 -0.03 0.07 -0.09 0.00 -0.21 0.02 -0.01 -0.01 12 1 -0.20 0.01 -0.53 -0.09 0.00 -0.22 -0.02 0.00 -0.06 13 16 0.00 0.00 0.00 0.02 0.00 0.02 0.00 0.01 0.00 14 8 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 0.16 0.06 0.12 -0.27 0.15 -0.32 0.28 -0.17 0.34 17 1 -0.02 -0.06 0.17 0.19 -0.10 0.38 -0.22 0.13 -0.45 18 1 -0.16 0.06 -0.12 -0.27 -0.15 -0.31 -0.28 -0.17 -0.34 19 1 0.02 -0.06 -0.17 0.19 0.10 0.38 0.22 0.13 0.45 19 20 21 A A A Frequencies -- 813.0045 820.6183 859.4785 Red. masses -- 1.2593 5.6170 2.7404 Frc consts -- 0.4904 2.2286 1.1927 IR Inten -- 73.9401 2.3868 6.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.05 0.11 0.01 -0.05 -0.03 0.13 0.05 2 6 0.02 0.00 0.05 -0.11 0.01 0.05 -0.03 -0.13 0.05 3 6 -0.03 0.00 -0.06 0.06 0.22 -0.03 0.09 -0.14 -0.05 4 6 -0.02 0.00 -0.05 0.27 -0.16 -0.13 0.05 -0.03 -0.03 5 6 -0.02 0.00 -0.05 -0.27 -0.16 0.13 0.05 0.03 -0.03 6 6 -0.03 0.00 -0.06 -0.06 0.22 0.03 0.09 0.14 -0.05 7 6 0.00 -0.03 -0.02 0.14 -0.05 -0.08 -0.10 0.10 0.03 8 6 0.00 0.03 -0.02 -0.14 -0.05 0.08 -0.10 -0.10 0.03 9 1 0.12 0.00 0.26 -0.06 0.20 0.09 0.20 -0.14 -0.09 10 1 0.24 0.00 0.49 0.29 -0.05 -0.14 0.14 0.10 0.00 11 1 0.24 0.00 0.49 -0.29 -0.05 0.14 0.14 -0.10 0.00 12 1 0.12 0.00 0.26 0.06 0.20 -0.09 0.20 0.14 -0.09 13 16 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 14 8 -0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 16 1 -0.20 0.04 -0.20 -0.22 -0.25 0.07 -0.13 0.14 -0.07 17 1 0.13 -0.02 0.11 -0.06 -0.03 -0.09 -0.53 -0.03 -0.04 18 1 -0.20 -0.04 -0.20 0.22 -0.25 -0.07 -0.13 -0.14 -0.07 19 1 0.13 0.02 0.11 0.06 -0.03 0.09 -0.53 0.03 -0.04 22 23 24 A A A Frequencies -- 894.3075 944.5616 955.8744 Red. masses -- 1.4651 1.5136 1.6193 Frc consts -- 0.6904 0.7957 0.8717 IR Inten -- 1.1285 5.6530 7.1793 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.05 2 6 -0.03 0.00 -0.06 -0.02 0.01 -0.01 0.04 -0.02 0.05 3 6 0.03 0.03 0.10 0.02 -0.06 -0.05 -0.04 0.09 0.00 4 6 0.03 -0.01 0.06 0.04 -0.02 0.02 -0.02 -0.02 -0.03 5 6 -0.03 -0.01 -0.06 0.04 0.02 0.02 0.02 -0.02 0.03 6 6 -0.03 0.03 -0.10 0.02 0.06 -0.05 0.04 0.09 0.00 7 6 -0.01 -0.03 0.01 -0.05 -0.07 0.07 -0.04 -0.07 0.07 8 6 0.01 -0.03 -0.01 -0.05 0.07 0.07 0.04 -0.07 -0.07 9 1 -0.27 0.03 -0.48 0.13 -0.06 0.15 -0.05 0.08 0.12 10 1 -0.16 -0.03 -0.31 -0.04 0.04 -0.22 0.02 -0.14 0.20 11 1 0.16 -0.03 0.31 -0.04 -0.04 -0.22 -0.03 -0.14 -0.20 12 1 0.27 0.03 0.48 0.13 0.06 0.15 0.05 0.08 -0.11 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 16 1 0.14 0.08 0.08 -0.30 -0.39 -0.01 0.30 0.39 0.01 17 1 -0.11 -0.02 0.06 0.31 0.05 -0.20 -0.33 -0.06 0.21 18 1 -0.14 0.08 -0.08 -0.30 0.39 -0.01 -0.30 0.39 -0.01 19 1 0.11 -0.02 -0.06 0.31 -0.05 -0.20 0.33 -0.06 -0.21 25 26 27 A A A Frequencies -- 956.7011 976.2301 985.6464 Red. masses -- 1.6683 2.9147 1.6946 Frc consts -- 0.8997 1.6366 0.9700 IR Inten -- 21.1743 195.0564 0.0191 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.01 0.03 0.02 0.05 0.01 0.00 0.03 2 6 0.01 0.00 0.01 0.03 -0.02 0.05 -0.01 0.00 -0.03 3 6 -0.06 0.04 -0.08 -0.04 0.00 -0.07 0.05 -0.01 0.08 4 6 0.02 0.01 0.07 0.02 0.01 0.04 -0.06 0.00 -0.13 5 6 0.02 -0.01 0.07 0.02 -0.01 0.04 0.06 0.00 0.13 6 6 -0.06 -0.04 -0.08 -0.04 0.00 -0.07 -0.05 -0.01 -0.08 7 6 0.04 0.00 -0.02 -0.03 0.05 -0.06 0.01 0.01 -0.01 8 6 0.04 0.00 -0.02 -0.03 -0.05 -0.06 -0.01 0.01 0.01 9 1 0.17 0.03 0.43 0.19 -0.01 0.30 -0.15 -0.01 -0.33 10 1 -0.19 -0.03 -0.32 -0.08 0.01 -0.17 0.26 0.03 0.51 11 1 -0.19 0.03 -0.32 -0.08 -0.01 -0.17 -0.26 0.03 -0.51 12 1 0.17 -0.03 0.43 0.19 0.01 0.30 0.15 -0.01 0.33 13 16 -0.01 0.00 -0.01 0.05 0.00 0.04 0.00 0.00 0.00 14 8 -0.03 0.00 0.09 0.07 0.00 -0.20 0.00 0.00 0.00 15 8 0.07 0.00 -0.04 -0.19 0.00 0.10 0.00 0.00 0.00 16 1 -0.03 0.21 -0.16 0.25 0.06 0.17 -0.02 -0.07 0.03 17 1 -0.18 0.05 -0.07 0.02 -0.15 0.39 0.06 0.00 -0.02 18 1 -0.03 -0.22 -0.16 0.25 -0.06 0.17 0.02 -0.07 -0.03 19 1 -0.18 -0.05 -0.07 0.02 0.15 0.39 -0.06 0.00 0.02 28 29 30 A A A Frequencies -- 1025.2131 1049.1187 1103.5340 Red. masses -- 1.7274 1.1968 1.8017 Frc consts -- 1.0697 0.7761 1.2927 IR Inten -- 38.0859 2.1953 3.2999 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 0.00 0.00 -0.03 0.01 0.04 -0.01 2 6 -0.01 0.00 -0.03 0.00 0.00 0.03 0.01 -0.04 -0.01 3 6 -0.01 0.03 0.02 0.00 -0.01 -0.01 0.02 0.06 -0.01 4 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 0.15 0.03 5 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.08 -0.15 0.03 6 6 -0.01 -0.03 0.02 0.00 -0.01 0.01 0.02 -0.06 -0.01 7 6 0.07 -0.02 0.04 0.06 0.02 0.06 0.00 -0.01 0.01 8 6 0.07 0.02 0.04 -0.06 0.02 -0.06 0.00 0.01 0.01 9 1 -0.09 0.03 -0.05 0.03 -0.01 0.01 0.53 0.06 -0.27 10 1 -0.02 -0.05 0.03 0.01 0.03 -0.02 0.02 0.31 -0.01 11 1 -0.02 0.05 0.03 -0.01 0.03 0.02 0.02 -0.31 -0.01 12 1 -0.09 -0.03 -0.05 -0.03 -0.01 -0.01 0.53 -0.06 -0.27 13 16 0.06 0.00 0.04 0.00 0.01 0.00 0.00 0.00 0.00 14 8 0.03 0.00 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 8 -0.11 0.00 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 0.19 -0.35 0.32 -0.22 0.38 -0.05 -0.03 -0.02 17 1 -0.25 0.14 -0.36 0.29 -0.11 0.31 0.04 0.01 -0.03 18 1 -0.30 -0.19 -0.35 -0.32 -0.22 -0.38 -0.05 0.03 -0.02 19 1 -0.25 -0.14 -0.35 -0.29 -0.11 -0.31 0.04 -0.01 -0.03 31 32 33 A A A Frequencies -- 1165.0171 1193.3688 1223.2785 Red. masses -- 1.3489 1.0583 17.7465 Frc consts -- 1.0787 0.8880 15.6464 IR Inten -- 11.2467 1.5666 220.8451 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.07 -0.03 -0.02 -0.04 0.01 0.00 0.00 0.01 2 6 -0.04 0.07 0.03 -0.02 0.04 0.01 0.00 0.00 0.01 3 6 0.00 -0.07 0.00 0.02 0.01 -0.01 0.00 0.01 0.00 4 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 5 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 -0.07 0.00 0.02 -0.01 -0.01 0.00 -0.01 0.00 7 6 0.01 -0.05 0.01 0.01 0.00 0.00 0.02 -0.01 -0.01 8 6 -0.01 -0.05 -0.01 0.01 0.00 0.00 0.02 0.01 -0.01 9 1 -0.30 -0.06 0.15 -0.26 0.02 0.13 0.00 0.01 0.02 10 1 0.24 0.51 -0.11 0.26 0.57 -0.13 0.01 0.02 0.01 11 1 -0.24 0.51 0.11 0.26 -0.57 -0.13 0.01 -0.02 0.01 12 1 0.30 -0.06 -0.15 -0.26 -0.02 0.13 0.00 -0.01 0.02 13 16 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.00 0.38 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.00 -0.54 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.49 0.00 -0.20 16 1 0.03 0.05 0.01 0.01 0.04 -0.01 -0.13 0.13 -0.19 17 1 -0.17 -0.03 0.06 -0.03 0.00 0.00 -0.05 0.02 -0.02 18 1 -0.03 0.05 -0.01 0.01 -0.04 -0.01 -0.13 -0.13 -0.19 19 1 0.17 -0.03 -0.06 -0.03 0.00 0.00 -0.05 -0.02 -0.02 34 35 36 A A A Frequencies -- 1268.8245 1304.7330 1314.1684 Red. masses -- 1.3218 1.1457 1.1767 Frc consts -- 1.2537 1.1491 1.1973 IR Inten -- 0.0140 13.4044 55.8909 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.08 0.03 -0.02 0.05 0.00 -0.06 -0.01 0.03 2 6 0.05 -0.08 -0.03 0.02 0.05 0.00 -0.06 0.01 0.03 3 6 0.01 0.03 0.00 0.04 -0.03 -0.02 -0.01 -0.02 0.00 4 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 -0.05 -0.01 5 6 0.00 0.03 0.00 0.00 0.02 0.00 0.01 0.05 -0.01 6 6 -0.01 0.03 0.00 -0.04 -0.03 0.02 -0.01 0.02 0.00 7 6 0.00 0.03 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.00 8 6 0.00 0.03 0.01 0.01 0.00 -0.01 -0.02 -0.01 0.00 9 1 -0.61 0.04 0.29 0.00 -0.02 0.00 0.18 -0.02 -0.09 10 1 -0.05 -0.07 0.02 -0.10 -0.20 0.05 0.05 0.03 -0.02 11 1 0.05 -0.07 -0.02 0.10 -0.20 -0.05 0.05 -0.03 -0.02 12 1 0.61 0.04 -0.29 0.00 -0.02 0.00 0.18 0.02 -0.09 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.05 -0.12 0.00 -0.15 -0.39 0.02 0.19 0.45 0.00 17 1 0.07 0.01 0.00 -0.43 -0.01 0.28 0.38 0.01 -0.26 18 1 0.05 -0.12 0.00 0.15 -0.39 -0.02 0.19 -0.45 0.00 19 1 -0.07 0.01 0.00 0.43 -0.01 -0.28 0.38 -0.01 -0.26 37 38 39 A A A Frequencies -- 1354.7569 1381.9766 1449.3147 Red. masses -- 2.0046 1.9508 6.6489 Frc consts -- 2.1677 2.1951 8.2285 IR Inten -- 0.1098 1.8808 28.9686 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.08 -0.04 0.05 0.07 -0.02 0.17 0.36 -0.08 2 6 -0.06 0.08 0.04 0.05 -0.07 -0.02 0.17 -0.36 -0.08 3 6 0.10 -0.08 -0.05 0.06 0.00 -0.03 -0.19 0.11 0.10 4 6 0.04 0.07 -0.02 -0.02 0.15 0.01 0.03 -0.17 -0.02 5 6 -0.04 0.07 0.02 -0.02 -0.15 0.01 0.03 0.17 -0.02 6 6 -0.10 -0.08 0.05 0.06 0.00 -0.03 -0.19 -0.11 0.10 7 6 0.06 -0.06 -0.01 -0.07 0.04 0.03 -0.04 -0.02 0.02 8 6 -0.06 -0.06 0.01 -0.07 -0.04 0.03 -0.04 0.02 0.02 9 1 -0.19 -0.05 0.09 -0.47 0.02 0.23 -0.02 0.04 0.00 10 1 -0.20 -0.45 0.10 -0.13 -0.14 0.06 0.22 0.31 -0.11 11 1 0.20 -0.45 -0.10 -0.13 0.14 0.06 0.22 -0.31 -0.11 12 1 0.19 -0.05 -0.09 -0.47 -0.02 0.23 -0.02 -0.04 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.10 0.31 0.02 0.01 0.21 -0.01 -0.02 -0.07 0.02 17 1 0.17 -0.04 -0.14 0.26 -0.04 -0.17 0.26 -0.03 -0.10 18 1 -0.10 0.31 -0.02 0.01 -0.21 -0.01 -0.02 0.07 0.02 19 1 -0.17 -0.04 0.14 0.26 0.04 -0.17 0.26 0.03 -0.10 40 41 42 A A A Frequencies -- 1532.7932 1640.7788 1652.2035 Red. masses -- 7.0277 9.5793 9.8628 Frc consts -- 9.7281 15.1945 15.8628 IR Inten -- 73.0885 3.5605 2.3193 Atom AN X Y Z X Y Z X Y Z 1 6 0.28 -0.26 -0.09 0.43 -0.17 -0.16 0.14 -0.06 -0.05 2 6 0.28 0.26 -0.09 -0.43 -0.17 0.16 0.14 0.07 -0.05 3 6 -0.16 -0.05 0.07 0.00 -0.05 0.01 0.29 0.21 -0.14 4 6 0.08 0.03 -0.04 0.08 0.05 -0.04 -0.28 -0.32 0.14 5 6 0.08 -0.03 -0.04 -0.09 0.05 0.04 -0.28 0.32 0.14 6 6 -0.16 0.05 0.07 0.00 -0.05 -0.01 0.29 -0.21 -0.14 7 6 -0.17 0.19 0.11 -0.31 0.19 0.11 -0.13 0.07 0.05 8 6 -0.17 -0.19 0.11 0.31 0.19 -0.11 -0.13 -0.07 0.05 9 1 0.24 -0.04 -0.09 -0.09 -0.03 0.03 0.04 0.18 -0.01 10 1 0.10 0.08 -0.04 0.00 -0.12 -0.01 -0.19 -0.04 0.10 11 1 0.10 -0.08 -0.04 0.00 -0.12 0.01 -0.19 0.04 0.10 12 1 0.24 0.04 -0.09 0.09 -0.03 -0.03 0.04 -0.18 -0.01 13 16 -0.02 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.24 0.21 -0.14 0.18 -0.11 -0.07 -0.08 0.04 0.04 17 1 -0.09 -0.12 -0.06 -0.06 0.17 0.06 0.01 -0.07 -0.03 18 1 -0.24 -0.21 -0.14 -0.18 -0.11 0.07 -0.08 -0.04 0.04 19 1 -0.09 0.12 -0.06 0.06 0.17 -0.06 0.01 0.06 -0.03 43 44 45 A A A Frequencies -- 1729.3458 2698.7367 2702.1416 Red. masses -- 9.5878 1.0940 1.0953 Frc consts -- 16.8940 4.6943 4.7117 IR Inten -- 0.4876 17.2422 89.9801 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.10 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.37 0.16 -0.18 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.33 -0.22 0.16 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.33 -0.22 -0.16 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.37 0.16 0.18 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.02 0.01 0.03 0.04 -0.04 0.03 0.04 -0.04 8 6 0.01 0.02 -0.01 -0.03 0.04 0.04 0.03 -0.04 -0.04 9 1 -0.08 0.17 0.03 0.00 0.03 0.00 0.00 -0.03 0.00 10 1 -0.03 0.27 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 11 1 0.03 0.27 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 12 1 0.08 0.17 -0.03 0.00 0.03 0.00 0.00 0.02 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 0.01 0.00 0.02 0.39 -0.15 -0.42 -0.38 0.14 0.42 17 1 -0.01 0.02 0.00 -0.07 -0.36 -0.06 0.07 0.38 0.07 18 1 -0.01 0.00 -0.02 -0.39 -0.15 0.43 -0.38 -0.14 0.41 19 1 0.01 0.02 0.00 0.07 -0.36 0.07 0.07 -0.38 0.07 46 47 48 A A A Frequencies -- 2744.0325 2748.4141 2753.7070 Red. masses -- 1.0696 1.0690 1.0716 Frc consts -- 4.7450 4.7574 4.7877 IR Inten -- 43.5720 53.1057 58.8028 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 0.00 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 -0.03 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 4 6 -0.03 0.02 0.02 -0.03 0.01 0.01 0.03 -0.02 -0.01 5 6 0.03 0.02 -0.02 -0.03 -0.01 0.01 -0.03 -0.02 0.01 6 6 0.00 -0.03 0.00 0.00 0.04 0.00 0.00 -0.04 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 9 1 0.01 0.46 0.00 0.01 0.57 0.00 0.01 0.51 0.00 10 1 0.42 -0.24 -0.21 0.33 -0.19 -0.16 -0.36 0.20 0.17 11 1 -0.42 -0.24 0.21 0.33 0.19 -0.16 0.36 0.20 -0.17 12 1 -0.01 0.46 0.00 0.01 -0.57 0.00 -0.01 0.51 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.02 0.01 0.02 -0.03 0.01 0.03 -0.08 0.04 0.09 17 1 0.00 0.01 0.00 0.00 -0.03 -0.01 -0.02 -0.16 -0.04 18 1 0.02 0.01 -0.02 -0.03 -0.01 0.03 0.08 0.04 -0.09 19 1 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 -0.16 0.04 49 50 51 A A A Frequencies -- 2761.0071 2761.6533 2770.5863 Red. masses -- 1.0554 1.0757 1.0577 Frc consts -- 4.7403 4.8335 4.7838 IR Inten -- 421.1705 249.5340 21.1324 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 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.01 0.00 0.00 0.03 0.00 0.00 -0.02 0.00 4 6 -0.01 0.01 0.00 -0.04 0.02 0.02 0.01 -0.01 -0.01 5 6 0.01 0.01 0.00 -0.04 -0.02 0.02 0.01 0.01 -0.01 6 6 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 7 6 -0.02 0.03 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 8 6 0.02 0.03 -0.01 -0.01 -0.01 0.01 -0.02 -0.03 0.01 9 1 0.00 -0.15 0.00 -0.01 -0.35 0.00 0.00 0.20 0.00 10 1 0.10 -0.06 -0.05 0.43 -0.25 -0.21 -0.16 0.09 0.08 11 1 -0.10 -0.06 0.05 0.43 0.25 -0.21 -0.16 -0.09 0.08 12 1 0.00 -0.15 0.00 -0.01 0.36 0.00 0.00 -0.20 0.00 13 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 8 0.00 0.00 0.00 0.00 0.00 0.00 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 1 -0.23 0.11 0.26 0.11 -0.05 -0.12 0.23 -0.11 -0.26 17 1 -0.07 -0.55 -0.12 0.03 0.23 0.05 0.06 0.52 0.12 18 1 0.23 0.11 -0.26 0.11 0.05 -0.12 0.23 0.11 -0.26 19 1 0.07 -0.56 0.12 0.03 -0.22 0.05 0.06 -0.52 0.12 ------------------- - 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 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 16 and mass 31.97207 Atom 14 has atomic number 8 and mass 15.99491 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Molecular mass: 168.02450 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 900.138402574.275072757.03437 X 0.99977 0.00000 -0.02125 Y 0.00000 1.00000 -0.00001 Z 0.02125 0.00001 0.99977 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09622 0.03365 0.03142 Rotational constants (GHZ): 2.00496 0.70107 0.65460 1 imaginary frequencies ignored. Zero-point vibrational energy 345401.5 (Joules/Mol) 82.55295 (Kcal/Mol) Warning -- explicit consideration of 14 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 105.86 111.63 140.81 215.49 237.75 (Kelvin) 327.32 347.02 413.73 526.69 590.22 636.59 646.29 699.65 803.35 1018.99 1049.21 1066.36 1169.73 1180.69 1236.60 1286.71 1359.01 1375.29 1376.48 1404.58 1418.12 1475.05 1509.45 1587.74 1676.20 1716.99 1760.02 1825.55 1877.22 1890.79 1949.19 1988.35 2085.24 2205.34 2360.71 2377.15 2488.14 3882.88 3887.77 3948.05 3954.35 3961.97 3972.47 3973.40 3986.25 Zero-point correction= 0.131556 (Hartree/Particle) Thermal correction to Energy= 0.141999 Thermal correction to Enthalpy= 0.142943 Thermal correction to Gibbs Free Energy= 0.095053 Sum of electronic and zero-point Energies= 0.135558 Sum of electronic and thermal Energies= 0.146001 Sum of electronic and thermal Enthalpies= 0.146945 Sum of electronic and thermal Free Energies= 0.099055 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 89.106 38.336 100.794 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 41.265 Rotational 0.889 2.981 30.236 Vibrational 87.328 32.374 29.292 Vibration 1 0.599 1.966 4.055 Vibration 2 0.599 1.964 3.951 Vibration 3 0.603 1.951 3.496 Vibration 4 0.618 1.903 2.675 Vibration 5 0.624 1.885 2.489 Vibration 6 0.651 1.799 1.899 Vibration 7 0.658 1.777 1.794 Vibration 8 0.685 1.697 1.488 Vibration 9 0.739 1.542 1.096 Vibration 10 0.774 1.448 0.926 Vibration 11 0.802 1.378 0.819 Vibration 12 0.808 1.363 0.798 Vibration 13 0.842 1.280 0.693 Vibration 14 0.914 1.121 0.527 Q Log10(Q) Ln(Q) Total Bot 0.189993D-43 -43.721262 -100.671927 Total V=0 0.617158D+17 16.790397 38.661317 Vib (Bot) 0.245287D-57 -57.610326 -132.652678 Vib (Bot) 1 0.280184D+01 0.447444 1.030278 Vib (Bot) 2 0.265533D+01 0.424119 0.976571 Vib (Bot) 3 0.209789D+01 0.321783 0.740933 Vib (Bot) 4 0.135392D+01 0.131594 0.303005 Vib (Bot) 5 0.122144D+01 0.086871 0.200029 Vib (Bot) 6 0.866685D+00 -0.062139 -0.143080 Vib (Bot) 7 0.812514D+00 -0.090169 -0.207622 Vib (Bot) 8 0.665912D+00 -0.176583 -0.406597 Vib (Bot) 9 0.498665D+00 -0.302191 -0.695821 Vib (Bot) 10 0.431208D+00 -0.365314 -0.841165 Vib (Bot) 11 0.389951D+00 -0.408990 -0.941734 Vib (Bot) 12 0.382019D+00 -0.417916 -0.962286 Vib (Bot) 13 0.342070D+00 -0.465885 -1.072740 Vib (Bot) 14 0.278803D+00 -0.554703 -1.277251 Vib (V=0) 0.796770D+03 2.901333 6.680566 Vib (V=0) 1 0.334611D+01 0.524540 1.207798 Vib (V=0) 2 0.320200D+01 0.505421 1.163776 Vib (V=0) 3 0.265665D+01 0.424335 0.977067 Vib (V=0) 4 0.194330D+01 0.288539 0.664386 Vib (V=0) 5 0.181981D+01 0.260027 0.598735 Vib (V=0) 6 0.150057D+01 0.176257 0.405846 Vib (V=0) 7 0.145403D+01 0.162574 0.374341 Vib (V=0) 8 0.133273D+01 0.124742 0.287229 Vib (V=0) 9 0.120616D+01 0.081406 0.187445 Vib (V=0) 10 0.116026D+01 0.064554 0.148642 Vib (V=0) 11 0.113408D+01 0.054645 0.125825 Vib (V=0) 12 0.112924D+01 0.052785 0.121541 Vib (V=0) 13 0.110581D+01 0.043682 0.100583 Vib (V=0) 14 0.107248D+01 0.030388 0.069972 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.856080D+08 7.932514 18.265289 Rotational 0.904794D+06 5.956550 13.715462 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000046794 -0.000037347 -0.000021436 2 6 0.000034962 0.000033921 -0.000017785 3 6 -0.000016284 0.000003524 0.000017404 4 6 0.000006698 0.000019367 -0.000001687 5 6 0.000007416 -0.000019575 -0.000002402 6 6 -0.000016856 -0.000004245 0.000018540 7 6 -0.000090997 -0.000003863 -0.000045736 8 6 -0.000077260 0.000005182 -0.000042168 9 1 -0.000000121 0.000000481 0.000000088 10 1 -0.000000694 0.000000165 -0.000000433 11 1 -0.000000728 -0.000000179 -0.000000442 12 1 -0.000000086 -0.000000453 0.000000030 13 16 0.000063000 0.000004896 0.000049174 14 8 -0.000003203 -0.000002657 0.000007532 15 8 0.000009234 -0.000000842 0.000001889 16 1 0.000012131 -0.000005989 0.000016016 17 1 0.000006114 -0.000002201 -0.000000084 18 1 0.000013194 0.000005564 0.000020133 19 1 0.000006686 0.000004251 0.000001369 ------------------------------------------------------------------- Cartesian Forces: Max 0.000090997 RMS 0.000024681 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045900 RMS 0.000010073 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.04079 0.00608 0.00666 0.00730 0.00844 Eigenvalues --- 0.00851 0.01084 0.01490 0.01653 0.01700 Eigenvalues --- 0.01806 0.01997 0.02110 0.02234 0.02322 Eigenvalues --- 0.02566 0.02862 0.03017 0.03281 0.03589 Eigenvalues --- 0.03692 0.04564 0.06615 0.07903 0.10307 Eigenvalues --- 0.10509 0.10922 0.11043 0.11050 0.11628 Eigenvalues --- 0.14792 0.14917 0.15921 0.22739 0.23392 Eigenvalues --- 0.25951 0.26188 0.26916 0.27074 0.27523 Eigenvalues --- 0.27987 0.30573 0.35691 0.38930 0.42779 Eigenvalues --- 0.49753 0.52283 0.55794 0.59538 0.63737 Eigenvalues --- 0.70390 Eigenvectors required to have negative eigenvalues: R13 R16 D10 D20 D13 1 -0.52907 -0.52902 -0.29157 0.29156 -0.24290 D23 R22 R21 A29 R3 1 0.24289 -0.11468 -0.11467 0.10804 0.09854 Angle between quadratic step and forces= 118.28 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00021460 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75881 0.00002 0.00000 -0.00011 -0.00011 2.75870 R2 2.75396 0.00002 0.00000 -0.00005 -0.00005 2.75391 R3 2.59693 -0.00004 0.00000 0.00010 0.00010 2.59703 R4 2.75397 0.00002 0.00000 -0.00006 -0.00006 2.75391 R5 2.59690 -0.00003 0.00000 0.00013 0.00013 2.59703 R6 2.56038 -0.00001 0.00000 0.00004 0.00004 2.56041 R7 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R8 2.73632 0.00002 0.00000 -0.00003 -0.00003 2.73629 R9 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R10 2.56038 -0.00001 0.00000 0.00003 0.00003 2.56041 R11 2.05892 0.00000 0.00000 0.00000 0.00000 2.05892 R12 2.05960 0.00000 0.00000 0.00000 0.00000 2.05960 R13 4.47574 0.00005 0.00000 -0.00090 -0.00090 4.47483 R14 2.05203 0.00000 0.00000 0.00000 0.00000 2.05203 R15 2.04848 0.00000 0.00000 -0.00001 -0.00001 2.04847 R16 4.47601 0.00004 0.00000 -0.00117 -0.00117 4.47484 R17 2.05202 0.00000 0.00000 0.00002 0.00002 2.05203 R18 2.04847 0.00000 0.00000 0.00000 0.00000 2.04847 R19 2.69078 0.00001 0.00000 0.00006 0.00006 2.69085 R20 2.69417 0.00001 0.00000 0.00005 0.00005 2.69421 R21 4.68568 0.00000 0.00000 -0.00041 -0.00041 4.68526 R22 4.68567 0.00000 0.00000 -0.00041 -0.00041 4.68526 A1 2.05907 0.00000 0.00000 0.00003 0.00003 2.05910 A2 2.09131 0.00000 0.00000 -0.00017 -0.00017 2.09115 A3 2.11842 0.00000 0.00000 0.00009 0.00009 2.11851 A4 2.05905 0.00000 0.00000 0.00004 0.00004 2.05910 A5 2.09134 0.00000 0.00000 -0.00020 -0.00020 2.09115 A6 2.11841 0.00000 0.00000 0.00010 0.00010 2.11851 A7 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A8 2.04449 0.00000 0.00000 0.00003 0.00003 2.04453 A9 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A10 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A11 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A12 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A13 2.10476 0.00000 0.00000 0.00000 0.00000 2.10477 A14 2.05567 0.00000 0.00000 0.00001 0.00001 2.05568 A15 2.12274 0.00000 0.00000 -0.00001 -0.00001 2.12273 A16 2.11908 0.00000 0.00000 -0.00004 -0.00004 2.11904 A17 2.04450 0.00000 0.00000 0.00003 0.00003 2.04453 A18 2.11948 0.00000 0.00000 0.00001 0.00001 2.11949 A19 1.59422 0.00001 0.00000 0.00018 0.00018 1.59440 A20 2.16690 0.00001 0.00000 -0.00001 -0.00001 2.16689 A21 2.11521 0.00000 0.00000 -0.00001 -0.00001 2.11521 A22 1.97811 -0.00001 0.00000 -0.00022 -0.00022 1.97788 A23 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95092 A24 1.59416 0.00001 0.00000 0.00024 0.00024 1.59440 A25 2.16695 0.00001 0.00000 -0.00006 -0.00006 2.16689 A26 2.11522 0.00000 0.00000 -0.00001 -0.00001 2.11521 A27 1.97814 -0.00001 0.00000 -0.00026 -0.00026 1.97788 A28 1.95097 -0.00001 0.00000 -0.00005 -0.00005 1.95092 A29 1.27888 -0.00002 0.00000 0.00012 0.00012 1.27900 A30 1.98263 0.00000 0.00000 -0.00022 -0.00022 1.98241 A31 1.86903 0.00001 0.00000 0.00037 0.00037 1.86940 A32 1.18657 -0.00001 0.00000 0.00005 0.00005 1.18662 A33 1.98246 0.00000 0.00000 -0.00005 -0.00005 1.98242 A34 1.86905 0.00001 0.00000 0.00036 0.00036 1.86940 A35 1.18654 -0.00001 0.00000 0.00008 0.00008 1.18662 A36 2.24452 0.00000 0.00000 -0.00034 -0.00034 2.24419 A37 2.43123 0.00000 0.00000 0.00003 0.00003 2.43125 A38 2.43141 0.00000 0.00000 -0.00016 -0.00016 2.43125 A39 1.47328 0.00000 0.00000 0.00038 0.00038 1.47366 A40 1.47326 0.00000 0.00000 0.00039 0.00039 1.47366 A41 0.91245 0.00000 0.00000 -0.00002 -0.00002 0.91243 D1 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D2 2.96273 0.00000 0.00000 -0.00029 -0.00029 2.96244 D3 -2.96270 0.00000 0.00000 0.00026 0.00026 -2.96244 D4 0.00002 0.00000 0.00000 -0.00002 -0.00002 0.00000 D5 0.02533 0.00000 0.00000 0.00002 0.00002 0.02534 D6 -3.13342 0.00000 0.00000 0.00002 0.00002 -3.13341 D7 2.98511 0.00000 0.00000 -0.00028 -0.00028 2.98483 D8 -0.17364 0.00000 0.00000 -0.00028 -0.00028 -0.17392 D9 0.79338 0.00000 0.00000 -0.00016 -0.00016 0.79322 D10 -0.64237 0.00002 0.00000 -0.00054 -0.00054 -0.64290 D11 2.86188 0.00000 0.00000 -0.00031 -0.00031 2.86157 D12 -2.16310 0.00000 0.00000 0.00012 0.00012 -2.16298 D13 2.68434 0.00002 0.00000 -0.00026 -0.00026 2.68408 D14 -0.09460 0.00000 0.00000 -0.00003 -0.00003 -0.09463 D15 -0.02533 0.00000 0.00000 -0.00001 -0.00001 -0.02534 D16 3.13342 0.00000 0.00000 -0.00001 -0.00001 3.13341 D17 -2.98514 0.00000 0.00000 0.00031 0.00031 -2.98483 D18 0.17361 0.00000 0.00000 0.00031 0.00031 0.17392 D19 -0.79335 0.00000 0.00000 0.00013 0.00013 -0.79322 D20 0.64221 -0.00002 0.00000 0.00069 0.00069 0.64290 D21 -2.86185 0.00000 0.00000 0.00028 0.00028 -2.86157 D22 2.16315 0.00000 0.00000 -0.00017 -0.00017 2.16298 D23 -2.68448 -0.00002 0.00000 0.00040 0.00040 -2.68408 D24 0.09465 0.00000 0.00000 -0.00002 -0.00002 0.09463 D25 0.02599 0.00000 0.00000 0.00002 0.00002 0.02600 D26 -3.12069 0.00000 0.00000 0.00001 0.00001 -3.12068 D27 -3.13350 0.00000 0.00000 0.00002 0.00002 -3.13349 D28 0.00301 0.00000 0.00000 0.00001 0.00001 0.00302 D29 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D30 3.13670 0.00000 0.00000 -0.00001 -0.00001 3.13670 D31 -3.13669 0.00000 0.00000 0.00000 0.00000 -3.13670 D32 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D33 -0.02599 0.00000 0.00000 -0.00001 -0.00001 -0.02600 D34 3.13350 0.00000 0.00000 -0.00001 -0.00001 3.13349 D35 3.12069 0.00000 0.00000 -0.00001 -0.00001 3.12068 D36 -0.00301 0.00000 0.00000 -0.00001 -0.00001 -0.00302 D37 -0.87972 0.00000 0.00000 -0.00001 -0.00001 -0.87973 D38 1.02174 0.00000 0.00000 0.00002 0.00002 1.02176 D39 -2.68118 0.00000 0.00000 -0.00033 -0.00033 -2.68152 D40 -1.34675 0.00000 0.00000 -0.00005 -0.00005 -1.34680 D41 -3.06230 0.00000 0.00000 -0.00003 -0.00003 -3.06233 D42 -1.16084 0.00000 0.00000 0.00000 0.00000 -1.16084 D43 1.41942 0.00000 0.00000 -0.00035 -0.00035 1.41907 D44 2.75386 0.00000 0.00000 -0.00007 -0.00007 2.75379 D45 0.87972 -0.00001 0.00000 0.00001 0.00001 0.87973 D46 -1.02195 0.00000 0.00000 0.00019 0.00019 -1.02176 D47 2.68116 -0.00001 0.00000 0.00035 0.00035 2.68152 D48 1.34676 0.00000 0.00000 0.00004 0.00004 1.34680 D49 3.06229 0.00000 0.00000 0.00004 0.00004 3.06233 D50 1.16062 0.00001 0.00000 0.00023 0.00023 1.16084 D51 -1.41946 0.00000 0.00000 0.00039 0.00039 -1.41907 D52 -2.75386 0.00000 0.00000 0.00007 0.00007 -2.75379 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000813 0.001800 YES RMS Displacement 0.000215 0.001200 YES Predicted change in Energy= 6.286498D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4599 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4573 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3742 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4573 -DE/DX = 0.0 ! ! R5 R(2,8) 1.3742 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3549 -DE/DX = 0.0 ! ! R7 R(3,9) 1.0899 -DE/DX = 0.0 ! ! R8 R(4,5) 1.448 -DE/DX = 0.0 ! ! R9 R(4,10) 1.0895 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3549 -DE/DX = 0.0 ! ! R11 R(5,11) 1.0895 -DE/DX = 0.0 ! ! R12 R(6,12) 1.0899 -DE/DX = 0.0 ! ! R13 R(7,13) 2.3685 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0859 -DE/DX = 0.0 ! ! R15 R(7,19) 1.084 -DE/DX = 0.0 ! ! R16 R(8,13) 2.3686 -DE/DX = 0.0 ! ! R17 R(8,16) 1.0859 -DE/DX = 0.0 ! ! R18 R(8,17) 1.084 -DE/DX = 0.0 ! ! R19 R(13,14) 1.4239 -DE/DX = 0.0 ! ! R20 R(13,15) 1.4257 -DE/DX = 0.0 ! ! R21 R(13,16) 2.4796 -DE/DX = 0.0 ! ! R22 R(13,18) 2.4795 -DE/DX = 0.0 ! ! A1 A(2,1,6) 117.9758 -DE/DX = 0.0 ! ! A2 A(2,1,7) 119.8234 -DE/DX = 0.0 ! ! A3 A(6,1,7) 121.3767 -DE/DX = 0.0 ! ! A4 A(1,2,3) 117.975 -DE/DX = 0.0 ! ! A5 A(1,2,8) 119.8251 -DE/DX = 0.0 ! ! A6 A(3,2,8) 121.3759 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.4146 -DE/DX = 0.0 ! ! A8 A(2,3,9) 117.1407 -DE/DX = 0.0 ! ! A9 A(4,3,9) 121.4372 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.5941 -DE/DX = 0.0 ! ! A11 A(3,4,10) 121.6242 -DE/DX = 0.0 ! ! A12 A(5,4,10) 117.7811 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.5939 -DE/DX = 0.0 ! ! A14 A(4,5,11) 117.7812 -DE/DX = 0.0 ! ! A15 A(6,5,11) 121.6243 -DE/DX = 0.0 ! ! A16 A(1,6,5) 121.4144 -DE/DX = 0.0 ! ! A17 A(1,6,12) 117.1409 -DE/DX = 0.0 ! ! A18 A(5,6,12) 121.4371 -DE/DX = 0.0 ! ! A19 A(1,7,13) 91.3422 -DE/DX = 0.0 ! ! A20 A(1,7,18) 124.1543 -DE/DX = 0.0 ! ! A21 A(1,7,19) 121.1928 -DE/DX = 0.0 ! ! A22 A(13,7,19) 113.3373 -DE/DX = 0.0 ! ! A23 A(18,7,19) 111.7821 -DE/DX = 0.0 ! ! A24 A(2,8,13) 91.3387 -DE/DX = 0.0 ! ! A25 A(2,8,16) 124.1571 -DE/DX = 0.0 ! ! A26 A(2,8,17) 121.1931 -DE/DX = 0.0 ! ! A27 A(13,8,17) 113.3393 -DE/DX = 0.0 ! ! A28 A(16,8,17) 111.7821 -DE/DX = 0.0 ! ! A29 A(7,13,8) 73.2743 -DE/DX = 0.0 ! ! A30 A(7,13,14) 113.5963 -DE/DX = 0.0 ! ! A31 A(7,13,15) 107.0875 -DE/DX = 0.0 ! ! A32 A(7,13,16) 67.9855 -DE/DX = 0.0 ! ! A33 A(8,13,14) 113.5868 -DE/DX = 0.0 ! ! A34 A(8,13,15) 107.0886 -DE/DX = 0.0 ! ! A35 A(8,13,18) 67.9839 -DE/DX = 0.0 ! ! A36 A(14,13,15) 128.6017 -DE/DX = 0.0 ! ! A37 A(14,13,16) 139.299 -DE/DX = 0.0 ! ! A38 A(14,13,18) 139.3096 -DE/DX = 0.0 ! ! A39 A(15,13,16) 84.4125 -DE/DX = 0.0 ! ! A40 A(15,13,18) 84.4118 -DE/DX = 0.0 ! ! A41 A(16,13,18) 52.2794 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0004 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) 169.7519 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -169.7503 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 1.4511 -DE/DX = 0.0 ! ! D6 D(2,1,6,12) -179.532 -DE/DX = 0.0 ! ! D7 D(7,1,6,5) 171.0342 -DE/DX = 0.0 ! ! D8 D(7,1,6,12) -9.9488 -DE/DX = 0.0 ! ! D9 D(2,1,7,13) 45.4575 -DE/DX = 0.0 ! ! D10 D(2,1,7,18) -36.8048 -DE/DX = 0.0 ! ! D11 D(2,1,7,19) 163.9736 -DE/DX = 0.0 ! ! D12 D(6,1,7,13) -123.9363 -DE/DX = 0.0 ! ! D13 D(6,1,7,18) 153.8013 -DE/DX = 0.0 ! ! D14 D(6,1,7,19) -5.4202 -DE/DX = 0.0 ! ! D15 D(1,2,3,4) -1.4515 -DE/DX = 0.0 ! ! D16 D(1,2,3,9) 179.5315 -DE/DX = 0.0 ! ! D17 D(8,2,3,4) -171.0358 -DE/DX = 0.0 ! ! D18 D(8,2,3,9) 9.9471 -DE/DX = 0.0 ! ! D19 D(1,2,8,13) -45.4555 -DE/DX = 0.0 ! ! D20 D(1,2,8,16) 36.796 -DE/DX = 0.0 ! ! D21 D(1,2,8,17) -163.9718 -DE/DX = 0.0 ! ! D22 D(3,2,8,13) 123.9393 -DE/DX = 0.0 ! ! D23 D(3,2,8,16) -153.8092 -DE/DX = 0.0 ! ! D24 D(3,2,8,17) 5.4231 -DE/DX = 0.0 ! ! D25 D(2,3,4,5) 1.4888 -DE/DX = 0.0 ! ! D26 D(2,3,4,10) -178.8024 -DE/DX = 0.0 ! ! D27 D(9,3,4,5) -179.5364 -DE/DX = 0.0 ! ! D28 D(9,3,4,10) 0.1724 -DE/DX = 0.0 ! ! D29 D(3,4,5,6) 0.0003 -DE/DX = 0.0 ! ! D30 D(3,4,5,11) 179.72 -DE/DX = 0.0 ! ! D31 D(10,4,5,6) -179.7194 -DE/DX = 0.0 ! ! D32 D(10,4,5,11) 0.0003 -DE/DX = 0.0 ! ! D33 D(4,5,6,1) -1.4891 -DE/DX = 0.0 ! ! D34 D(4,5,6,12) 179.5362 -DE/DX = 0.0 ! ! D35 D(11,5,6,1) 178.8022 -DE/DX = 0.0 ! ! D36 D(11,5,6,12) -0.1725 -DE/DX = 0.0 ! ! D37 D(1,7,13,8) -50.4043 -DE/DX = 0.0 ! ! D38 D(1,7,13,14) 58.5414 -DE/DX = 0.0 ! ! D39 D(1,7,13,15) -153.6206 -DE/DX = 0.0 ! ! D40 D(1,7,13,16) -77.1628 -DE/DX = 0.0 ! ! D41 D(19,7,13,8) -175.4571 -DE/DX = 0.0 ! ! D42 D(19,7,13,14) -66.5114 -DE/DX = 0.0 ! ! D43 D(19,7,13,15) 81.3267 -DE/DX = 0.0 ! ! D44 D(19,7,13,16) 157.7844 -DE/DX = 0.0 ! ! D45 D(2,8,13,7) 50.4045 -DE/DX = 0.0 ! ! D46 D(2,8,13,14) -58.5534 -DE/DX = 0.0 ! ! D47 D(2,8,13,15) 153.6192 -DE/DX = 0.0 ! ! D48 D(2,8,13,18) 77.1635 -DE/DX = 0.0 ! ! D49 D(17,8,13,7) 175.4563 -DE/DX = 0.0 ! ! D50 D(17,8,13,14) 66.4985 -DE/DX = 0.0 ! ! D51 D(17,8,13,15) -81.3289 -DE/DX = 0.0 ! ! D52 D(17,8,13,18) -157.7847 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-279|Freq|RPM6|ZDO|C8H8O2S1|VHP115|14-Dec-20 17|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||T itle Card Required||0,1|C,-0.295729801,0.4458810422,0.0095088942|C,-0. 2993918732,1.9056980152,0.0245709692|C,-1.4435135526,2.5802950285,0.62 43540908|C,-2.4901560007,1.8828509702,1.1281848836|C,-2.4865213751,0.4 34934348,1.1132363411|C,-1.4364115474,-0.2466935464,0.5951716139|C,0.8 450525926,-0.2310373678,-0.3495479177|C,0.8379199507,2.5956223885,-0.3 203978607|H,-1.4285225439,3.6700303656,0.6353355718|H,-3.3558480171,2. 384074608,1.5599684769|H,-3.3496650355,-0.0794377328,1.5345296628|H,-1 .4159470783,-1.3363343183,0.5836543213|S,2.1749858573,1.1715728676,1.0 192321533|O,1.7938759389,1.1566170374,2.3911022075|O,3.4865866362,1.18 06013179,0.4604682669|H,1.5270332626,2.284359298,-1.0997408657|H,0.952 7431011,3.6458897664,-0.0778707739|H,1.5324668602,0.0996928118,-1.1223 579121|H,0.9651629853,-1.2855047898,-0.1287671232||Version=EM64W-G09Re vD.01|State=1-A|HF=0.0040017|RMSD=2.398e-010|RMSF=2.468e-005|ZeroPoint =0.1315565|Thermal=0.1419991|Dipole=-1.2726953,0.004491,-0.7609293|Dip oleDeriv=-0.2822724,-0.0759184,-0.2454768,0.6028072,-0.0745606,0.11675 3,0.0857232,-0.0160178,0.1117233,-0.2793582,0.0800916,-0.2431855,-0.60 54599,-0.0748998,-0.1217934,0.073171,0.0125222,0.1096247,0.0463141,-0. 1025158,0.0395885,-0.0089207,-0.3091013,-0.0142739,-0.1225888,0.106400 5,-0.2371015,-0.3691815,-0.0228789,0.018391,-0.2384554,0.008262,-0.041 9348,0.0994519,-0.0183035,-0.123396,-0.3705367,0.0206297,0.0186101,0.2 34433,0.0081779,0.0447231,0.1042484,0.0215055,-0.1221015,0.0458233,0.1 033878,0.0416535,0.0132619,-0.306595,0.0130413,-0.1218415,-0.1084085,- 0.239019,0.0730644,0.2130174,0.272412,0.1731582,-0.4678588,0.0570519,0 .1460171,0.0372519,-0.4011333,0.0747437,-0.2161207,0.2681732,-0.173271 6,-0.4678017,-0.0569632,0.142509,-0.037945,-0.4031845,0.0890552,-0.021 194,0.0300518,-0.0396909,0.3090961,-0.0123875,0.0324543,0.0090332,0.13 88638,0.2907147,-0.0382047,-0.0411144,-0.1333854,0.1074042,0.0441216,- 0.0702127,0.0173806,0.1732487,0.2898553,0.039953,-0.0400783,0.1357245, 0.1095779,-0.0456472,-0.0673481,-0.0190483,0.1719446,0.0887531,0.01946 36,0.0303981,0.0379004,0.3092381,0.0160537,0.0332914,-0.0053531,0.1390 079,1.9022593,0.0022386,-0.0871757,0.0030201,1.3726916,-0.0040395,-0.1 918522,-0.004126,1.7380033,-0.5660025,-0.0004918,0.0646118,0.0043984,- 0.6408496,0.0055593,-0.4040499,0.0044297,-1.1694913,-1.5640415,-0.0024 93,0.0292428,-0.0062822,-0.6537832,0.0000132,0.3953937,0.0008907,-0.64 77684,0.1197343,0.121273,-0.0914143,0.025317,0.0334218,0.0271574,-0.11 61249,-0.079729,0.2170556,0.144988,0.0623125,0.0153668,0.0378872,0.352 7507,-0.0516131,0.0495015,0.0953852,0.1632573,0.1204507,-0.1188855,-0. 0937451,-0.0224504,0.0317178,-0.0314405,-0.117063,0.0753559,0.2180343, 0.145511,-0.0636671,0.0138012,-0.039971,0.3530371,0.0555923,0.0492072, -0.0912257,0.1624443|Polar=160.4922003,0.3376578,107.3777843,-20.34959 6,0.4167357,61.9767726|HyperPolar=-481.2077099,1.5742548,-70.8204177,- 0.5969912,-231.048845,0.3940394,1.2990404,-162.1520926,1.0845019,-141. 0097288|PG=C01 [X(C8H8O2S1)]|NImag=1||0.65531387,-0.05277668,0.6186553 5,-0.19698010,0.00069703,0.23932928,-0.09172526,0.03603037,0.01473345, 0.65477872,-0.03563023,-0.23067304,0.01178755,0.05704371,0.61910987,0. 01406196,-0.01493683,-0.07459573,-0.19587343,0.00613507,0.23944490,0.0 2008958,0.01967653,-0.00666921,-0.15837560,0.08502950,0.05359330,0.626 64630,0.02416670,-0.03145881,-0.01370384,0.08998604,-0.11542560,-0.049 37466,0.11206570,0.59815597,-0.00701958,-0.00688799,0.00814976,0.04404 877,-0.04948267,-0.09361373,-0.23715345,-0.04438385,0.25308822,-0.0166 1399,0.00187959,0.00599758,-0.06282527,-0.00351503,0.03197297,-0.32830 704,-0.19426384,0.12860980,0.61092184,-0.02695490,-0.00015494,0.011221 45,-0.03393329,0.01066839,0.01510991,-0.14015353,-0.18858578,0.0654824 2,0.10353406,0.62123293,0.00537241,-0.00055028,-0.00600668,0.03366259, 0.00101674,-0.01030568,0.12955195,0.09343392,-0.12152444,-0.23082651,- 0.04575320,0.25094867,-0.06301108,0.00248140,0.03211024,-0.01673846,-0 .00208690,0.00601247,0.01361466,-0.02664441,-0.00442181,-0.07104637,-0 .02928030,0.00157236,0.61193761,0.03286177,0.01117259,-0.01450786,0.02 675295,0.00018746,-0.01106434,-0.06297761,-0.04770487,0.03081528,0.030 21623,-0.26510520,-0.01610034,-0.09878262,0.61819257,0.03435676,-0.000 40379,-0.01062633,0.00592334,0.00070510,-0.00622383,-0.00367086,0.0126 2696,0.00831132,0.00211588,0.01204455,-0.06826646,-0.23315870,0.052180 49,0.25296846,-0.15749360,-0.08632447,0.05157980,0.02030691,-0.0192735 7,-0.00713822,-0.02890219,-0.00205174,0.01457177,0.01316264,0.06334366 ,-0.00230056,-0.32996664,0.13672257,0.13287853,0.62774764,-0.09108493, -0.11834970,0.04913981,-0.02375479,-0.03208463,0.01284084,0.00163783,- 0.00654504,-0.00076156,0.02703191,-0.04633142,-0.01377497,0.19084441,- 0.18362724,-0.09407265,-0.10698335,0.59510323,0.04193349,0.04919901,-0 .09157712,-0.00754640,0.00602326,0.00855696,0.01460586,0.00086029,-0.0 0776689,-0.00371009,-0.03196932,0.00739052,0.13291298,-0.06612224,-0.1 2481740,-0.23965066,0.05025521,0.25503999,-0.27822518,0.11590841,0.072 82150,0.03957445,0.07919800,-0.01521006,-0.01755894,0.00079976,0.01293 192,0.00960815,0.02165357,-0.00390434,0.01106575,-0.02654378,-0.004731 96,-0.07348967,0.00109309,0.04173488,0.46363872,0.18340871,-0.17076297 ,-0.04987461,0.03033814,-0.03543141,-0.00963681,-0.00093932,-0.0030075 6,-0.00011868,0.00042907,0.00006345,-0.00032886,-0.00206474,-0.0004171 0,0.00087437,-0.00232422,0.00912526,-0.00113608,-0.19107899,0.48386416 ,0.11782938,-0.06757166,-0.09388173,0.01483151,0.00667618,0.00180489,- 0.00363779,0.00048089,0.00527442,0.00206504,0.00466523,-0.00078811,0.0 0390021,-0.00319879,-0.00009987,0.01954819,-0.00382598,0.00003171,-0.2 3332505,-0.02660061,0.25673575,0.04012172,-0.07848309,-0.01688144,-0.2 7674366,-0.11793913,0.07017731,-0.07348790,-0.00236989,0.04169088,0.01 091955,0.02669100,-0.00417711,0.00971822,-0.02151781,-0.00435131,-0.01 755742,-0.00113992,0.01291068,-0.06330731,-0.00604802,-0.02031744,0.46 175592,-0.03025806,-0.03602722,0.00878159,-0.18634237,-0.17469508,0.04 859244,0.00150367,0.00901755,0.00153178,0.00204179,-0.00032045,-0.0009 0309,-0.00042365,0.00004144,0.00032635,0.00094107,-0.00299703,0.000013 05,0.00619268,-0.00909719,0.00582815,0.19576044,0.48465216,0.01423791, -0.00737314,0.00185183,0.11368106,0.06650772,-0.09148362,0.01957196,0. 00410932,0.00013848,0.00392499,0.00321027,-0.00005156,0.00207887,-0.00 463431,-0.00087699,-0.00361388,-0.00066994,0.00526278,-0.02015694,-0.0 0597073,-0.00709265,-0.22948005,0.03011112,0.25790079,-0.00169541,0.00 037391,0.00199708,-0.00454686,0.02527858,0.00614036,-0.03525806,-0.001 96834,-0.00316149,-0.00447137,-0.02697362,0.00484266,-0.00034758,-0.00 099510,0.00414114,0.00016668,0.00009055,-0.00012091,-0.00000882,0.0005 9985,-0.00016228,-0.00140373,0.00059049,0.00022227,0.04926695,0.001038 98,0.00036923,-0.00076445,0.01295927,-0.02373677,-0.00716468,-0.002040 33,-0.21871773,-0.00192732,-0.01432503,-0.02917839,0.00662205,-0.00136 109,-0.00058999,0.00047781,-0.00011130,0.00055017,0.00014160,-0.000021 63,-0.00018451,0.00021226,0.00065949,-0.00064851,0.00004389,0.00402035 ,0.27162329,0.00160133,-0.00112508,0.00110269,0.00665666,-0.01232770,0 .00313436,-0.00350271,-0.00182704,-0.03981185,0.00505825,0.01234850,0. 00393759,0.00388683,0.00078498,0.00603788,0.00026420,0.00012658,-0.000 15047,-0.00024907,-0.00016665,-0.00017124,0.00000558,-0.00062561,-0.00 080924,-0.01305242,0.00230011,0.02903904,0.00030552,-0.00050774,-0.000 18961,0.00009318,-0.00048769,0.00394997,-0.03320799,0.00303505,0.01911 903,-0.15231427,0.06787436,0.05502506,-0.00107983,0.01021433,0.0039502 9,0.00040871,-0.00039486,0.00081980,-0.00038774,-0.00016545,-0.0002813 5,-0.00041875,0.00012500,-0.00014979,-0.00070136,-0.00066804,-0.000779 48,0.18661755,-0.00012837,0.00023140,0.00011946,-0.00125042,-0.0012354 9,0.00031691,-0.00962600,0.00722543,0.00484874,0.06774781,-0.07317239, -0.03368482,0.02289342,-0.02864843,-0.01166887,-0.00046807,-0.00308714 ,0.00020122,0.00009740,0.00017001,0.00004799,-0.00032924,0.00009273,0. 00030038,-0.00077356,0.00053501,0.00041342,-0.07884022,0.09878294,-0.0 0006694,-0.00015419,0.00013202,0.00416902,0.00056866,0.00607614,0.0191 4667,-0.00145511,-0.00354593,0.05481295,-0.03376377,-0.06965764,0.0041 3468,-0.00544391,0.00475881,0.00070367,0.00020479,0.00160172,-0.000243 88,0.00015918,-0.00028678,-0.00020059,-0.00027326,-0.00046124,-0.00080 298,0.00033782,-0.00188230,-0.08127612,0.03958927,0.06355767,0.0000850 3,0.00041263,0.00396098,0.00030230,0.00051186,-0.00017849,0.00040435,0 .00039534,0.00082919,-0.00091391,-0.01015298,0.00368307,-0.15162624,-0 .06938502,0.05343804,-0.03323832,-0.00363284,0.01907359,-0.00042010,-0 .00012459,-0.00015100,-0.00038813,0.00016844,-0.00027769,-0.00001826,- 0.00007317,-0.00019525,0.00062736,0.00027396,-0.00037582,0.18581605,0. 00117080,-0.00120613,-0.00044755,0.00013005,0.00023383,-0.00011831,0.0 0047094,-0.00307251,-0.00029366,-0.02283360,-0.02915371,0.01098930,-0. 06925409,-0.07525749,0.03384838,0.00902533,0.00731894,-0.00452867,0.00 033055,0.00009400,-0.00028975,-0.00009516,0.00017447,-0.00003989,-0.00 038837,-0.00024434,0.00018221,-0.00025957,-0.00068363,0.00012716,0.080 93276,0.10121302,0.00419700,-0.00069814,0.00605511,-0.00006499,0.00015 598,0.00013277,0.00071462,-0.00029781,0.00159141,0.00363692,0.00476480 ,0.00509822,0.05322818,0.03392622,-0.06826059,0.01933095,0.00177582,-0 .00360925,-0.00019509,0.00028383,-0.00046157,-0.00024509,-0.00015090,- 0.00029086,-0.00020510,0.00002932,-0.00032420,-0.00038065,-0.00014422, 0.00005031,-0.07942803,-0.03922317,0.06192911,-0.00435472,-0.02530134, 0.00558343,-0.00168810,-0.00042528,0.00198509,0.00016660,-0.00008998,- 0.00012210,-0.00035906,0.00091047,0.00416346,-0.00467889,0.02698962,0. 00543458,-0.03528334,0.00295469,-0.00311095,-0.00139715,-0.00059860,0. 00021012,-0.00000588,-0.00059551,-0.00017353,-0.00018329,-0.00003132,- 0.00037428,-0.00002060,0.00039364,-0.00019688,-0.00070863,0.00078367,- 0.00078531,0.04931161,-0.01299489,-0.02432095,0.00662916,-0.00108220,0 .00032310,0.00075853,0.00010398,0.00055545,-0.00012769,0.00128155,-0.0 0055016,-0.00059310,0.01433891,-0.02856560,-0.00726945,0.00303363,-0.2 1869344,-0.00178252,-0.00066320,-0.00066686,-0.00003989,0.00002787,-0. 00018653,-0.00021332,0.00003931,-0.00023820,-0.00002032,0.00007829,-0. 00023765,-0.00002858,0.00067768,0.00055685,-0.00029150,-0.00486673,0.2 7157168,0.00632827,0.01179539,0.00352567,0.00157390,0.00111695,0.00114 164,0.00026692,-0.00011066,-0.00015564,0.00391834,-0.00090141,0.006009 39,0.00541791,-0.01299552,0.00353242,-0.00345041,-0.00188453,-0.039810 84,-0.00001139,0.00062863,-0.00079712,-0.00024941,0.00016516,-0.000172 21,-0.00037368,0.00002903,-0.00075069,-0.00019278,-0.00018141,-0.00032 856,-0.00076361,-0.00036699,-0.00189683,-0.01314483,0.00264266,0.02904 607,-0.05966540,0.03147393,0.00570228,-0.05959145,-0.03189414,0.005044 79,0.01435866,-0.00142196,-0.01055499,-0.00611641,-0.01465616,0.002788 27,-0.00618364,0.01456599,0.00308766,0.01433688,0.00170962,-0.01051683 ,0.04898965,0.00992476,0.02584439,0.04908387,-0.01015917,0.02565273,-0 .00012962,0.00029343,-0.00003580,-0.00018017,0.00023800,0.00028856,-0. 00018015,-0.00024562,0.00028433,-0.00012654,-0.00029415,-0.00004163,0. 45902773,-0.01862359,0.00135308,-0.00133407,0.01926509,0.00196011,0.00 112714,-0.00301987,0.00044646,0.00149898,0.00138002,-0.00019486,-0.000 52626,-0.00129405,-0.00041290,0.00048703,0.00281971,0.00047532,-0.0013 4120,0.00884511,-0.01058523,0.00400499,-0.00976194,-0.01039321,-0.0043 3825,0.00032645,0.00016847,0.00003934,-0.00027086,0.00016905,0.0001454 7,0.00026905,0.00017710,-0.00015039,-0.00033189,0.00017037,-0.00004549 ,0.00437833,0.05180162,-0.04613343,0.03325052,0.01325535,-0.04556858,- 0.03371324,0.01258922,0.01298364,-0.00097956,-0.00970139,-0.00551036,- 0.01321633,0.00215725,-0.00560447,0.01313467,0.00243985,0.01303910,0.0 0125496,-0.00970836,0.05872144,0.00961377,0.01195865,0.05857071,-0.009 78064,0.01166794,0.00019361,0.00018431,0.00045642,0.00000886,0.0002228 4,0.00047688,0.00001563,-0.00022895,0.00046918,0.00018769,-0.00018920, 0.00045169,-0.32672073,-0.00577627,0.53811262,0.00405270,-0.00360118,- 0.00075137,0.00403949,0.00363525,-0.00067670,-0.00161341,0.00030347,0. 00070134,0.00063894,0.00150557,-0.00037320,0.00064531,-0.00149563,-0.0 0040393,-0.00160939,-0.00032601,0.00069649,-0.00330612,-0.00204861,-0. 00401390,-0.00330743,0.00210591,-0.00397794,0.00011054,-0.00002169,0.0 0017624,0.00004704,0.00001170,0.00009277,0.00004739,-0.00001303,0.0000 9209,0.00010960,0.00001919,0.00017600,-0.05510618,-0.00129546,0.116569 65,0.06697748,0.00118161,0.00024033,0.00009808,-0.00111905,0.00028042, -0.00006129,0.00047801,-0.00001671,0.00030276,-0.00025325,0.00029772,0 .00005872,0.00027298,0.00027558,-0.00006641,-0.00050302,-0.00001473,-0 .00029516,0.00186938,0.00171751,-0.00136250,-0.00188545,0.00166569,0.0 0143679,-0.00016468,-0.00010811,-0.00012702,0.00006492,-0.00007073,-0. 00008361,-0.00007174,-0.00007999,0.00008971,0.00016722,-0.00011894,0.0 0012944,-0.00159044,-0.01301701,0.00468619,0.00156351,0.00676738,-0.00 233190,0.00149676,-0.00161984,-0.00234621,-0.00146897,-0.00165240,0.00 091341,-0.00000561,-0.00026565,-0.00091144,-0.00093295,0.00057475,-0.0 0091109,0.00092203,0.00059277,0.00090373,0.00001569,-0.00027180,-0.000 09082,-0.00108455,-0.00279287,-0.00013778,0.00117801,-0.00274173,-0.00 007031,-0.00044221,-0.00019417,0.00036326,-0.00033866,-0.00035229,0.00 036024,0.00034616,-0.00034348,-0.00006914,0.00044335,-0.00018235,0.145 21080,0.00475597,-0.44374112,-0.13837338,-0.00505689,0.46806378,-0.000 02327,0.00061729,-0.00039569,-0.00001363,-0.00061080,-0.00040708,0.000 26125,0.00008820,-0.00008974,-0.00064196,-0.00036912,0.00031705,-0.000 64564,0.00035765,0.00032490,0.00026343,-0.00008443,-0.00009130,-0.0037 2789,-0.00256129,-0.00290963,-0.00374868,0.00259559,-0.00284946,0.0000 2500,-0.00046307,0.00000753,0.00040394,-0.00030224,-0.00020936,0.00040 299,0.00030891,-0.00020339,0.00002232,0.00046309,0.00001718,-0.3978692 4,-0.00292757,0.19078561,-0.01174315,-0.00002400,-0.00124316,0.4215234 1,0.00096416,0.00045902,0.00030651,-0.00104780,0.00037397,-0.00027595, 0.00028808,-0.00007609,0.00003656,-0.00031339,0.00026397,0.00005379,0. 00029382,0.00029960,-0.00004020,-0.00025553,-0.00007494,-0.00006062,-0 .00169325,0.00141565,0.00135838,0.00183104,0.00141479,-0.00134097,-0.0 0006227,-0.00003691,0.00001822,0.00010277,-0.00006787,-0.00005940,-0.0 0009822,-0.00006701,0.00005711,0.00006287,-0.00003166,-0.00001770,-0.0 0261448,-0.01286960,0.00127099,-0.00033309,0.00278840,0.00018652,0.002 93224,0.00711185,0.00388635,-0.00390668,-0.00117266,0.00384521,0.00395 805,-0.00109744,-0.00146588,0.00007900,0.00105154,0.00070534,0.0014907 4,-0.00027742,0.00071917,-0.00147522,-0.00030905,-0.00147119,-0.000109 67,0.00104864,-0.00789623,-0.00244844,-0.00011740,-0.00787041,0.002439 40,-0.00009415,-0.00001621,0.00011265,-0.00005429,-0.00010800,0.000051 72,-0.00000445,-0.00010984,-0.00005359,-0.00000433,-0.00001433,-0.0001 1230,-0.00005698,0.16035805,0.00119589,-0.09018888,0.02900855,0.000262 96,-0.01578542,-0.18423797,-0.00148509,0.10688662,-0.00515204,0.003959 24,0.00053337,-0.03468150,-0.00549463,0.02427406,0.00214300,-0.0018058 8,0.00197692,-0.00129156,-0.00196872,0.00046311,-0.00082214,0.00176259 ,0.00049391,0.00158341,0.00035138,-0.00110977,0.00483034,0.00038913,0. 00217797,-0.09716301,0.03296918,0.08565061,0.00008627,-0.00011329,-0.0 0000796,-0.00025132,0.00000830,-0.00018999,0.00002915,-0.00000716,0.00 002408,-0.00000433,-0.00002983,-0.00004530,-0.00096278,0.00266148,-0.0 1064030,0.00012010,0.00052269,-0.00056277,-0.00191829,-0.00023087,0.00 220525,0.13005841,0.00217355,-0.00336797,0.00017048,-0.00558302,0.0097 0924,0.00685738,-0.00334203,-0.00047916,-0.00058297,0.00030289,0.00163 871,-0.00021420,0.00066781,-0.00098934,-0.00036212,-0.00104402,-0.0000 8828,0.00038022,-0.00381309,-0.00211289,-0.00082019,0.02775613,-0.0480 1772,-0.04126971,0.00002464,0.00001130,0.00000087,0.00012655,-0.000063 56,0.00018082,-0.00006069,-0.00003832,0.00004069,0.00005922,0.00003388 ,0.00002129,0.00504956,-0.00104521,0.01183682,-0.00014982,-0.00055611, 0.00000578,0.00042518,-0.00059293,-0.00109993,-0.03516617,0.05767378,- 0.00533042,0.00622800,0.00032819,0.00643839,-0.00698819,-0.00346775,0. 00472476,-0.00046380,0.00211057,-0.00147833,-0.00249609,0.00060084,-0. 00095577,0.00243109,0.00065530,0.00203501,0.00002756,-0.00139144,0.007 41076,0.00096433,0.00227498,0.10199982,-0.04259412,-0.12768159,-0.0000 1889,-0.00016186,0.00001434,-0.00006984,-0.00008417,-0.00043261,0.0000 8719,0.00005335,0.00000175,-0.00002606,0.00010910,-0.00001504,-0.01288 642,0.01071390,-0.02172942,0.00041703,0.00012071,0.00062491,0.00052750 ,-0.00010821,0.00034654,-0.10940147,0.04179629,0.15001141,-0.00086356, -0.00077211,0.00377678,-0.00616171,-0.03005383,-0.00196621,-0.00229604 ,-0.00050537,-0.00093324,0.00040913,0.00029276,-0.00015947,0.00005458, -0.00040892,-0.00016879,-0.00025828,-0.00060459,0.00008305,-0.00013727 ,0.00074596,-0.00031360,-0.03874771,-0.01607634,-0.00618062,-0.0008351 5,0.00013645,0.00041445,0.00002250,0.00005170,0.00017357,0.00000748,0. 00000547,0.00001655,-0.00005108,-0.00009503,0.00016991,0.00060861,0.00 264211,-0.00010930,-0.00011190,0.00000272,-0.00006218,-0.00032574,-0.0 0032880,0.00012653,0.00311145,0.01229775,0.00738613,0.04548800,-0.0022 7754,-0.00060361,-0.00156464,-0.01855150,-0.02567863,-0.00033760,0.000 18684,-0.00023267,0.00053108,0.00022479,-0.00057994,-0.00000006,-0.000 08424,0.00012823,0.00008285,0.00035892,-0.00000221,0.00012513,-0.00005 401,0.00033642,0.00021601,-0.01691426,-0.21293568,-0.04041163,-0.00003 647,0.00046900,-0.00005095,-0.00015001,0.00014675,-0.00001668,-0.00006 450,-0.00004970,-0.00000789,-0.00007769,-0.00007888,-0.00008147,0.0029 2945,-0.00380913,0.00177087,-0.00009819,0.00026031,-0.00108943,-0.0010 9576,0.00014249,0.00025269,0.00262626,-0.01143710,-0.00975816,0.032787 93,0.25397166,0.00221181,0.00004339,0.00456607,0.00492189,0.00579537,0 .00476882,-0.00163286,0.00082105,-0.00182485,0.00050070,0.00051950,-0. 00025831,0.00007736,-0.00064002,-0.00020329,-0.00038970,-0.00018075,-0 .00010647,-0.00049718,0.00072272,-0.00046938,-0.00844741,-0.04291209,- 0.04684954,0.00041793,0.00006019,0.00025189,0.00006423,0.00004432,0.00 026846,0.00003750,-0.00000092,0.00003043,0.00005414,-0.00002297,0.0001 8945,-0.00025762,0.00182805,0.00165129,0.00010909,0.00005321,-0.000278 35,0.00005620,0.00037511,-0.00026432,0.00470543,-0.01673856,-0.0020495 6,-0.00215977,0.05029207,0.04061534,-0.03473457,0.00476931,0.02441467, -0.00512124,-0.00397865,0.00045261,0.00157996,-0.00032000,-0.00111486, -0.00080996,-0.00177176,0.00045570,-0.00130012,0.00194426,0.00050241,0 .00211763,0.00177787,0.00201079,-0.09682361,-0.03496145,0.08473451,0.0 0481290,-0.00039878,0.00216525,-0.00000418,0.00003055,-0.00004458,0.00 002880,0.00000700,0.00002444,-0.00025062,-0.00000531,-0.00018924,0.000 08581,0.00011383,-0.00000559,-0.00092556,-0.00244312,-0.01063726,0.000 12175,-0.00050818,-0.00057321,-0.00191704,0.00017879,0.00220413,0.0001 4877,0.00030499,-0.00084112,0.00013472,0.00014209,0.00030257,0.1296686 6,0.00522378,0.00975260,-0.00646244,-0.00207219,-0.00326503,-0.0002420 5,0.00101009,-0.00007694,-0.00035869,-0.00064725,-0.00095819,0.0003313 2,-0.00028694,0.00159082,0.00023704,0.00325716,-0.00047435,0.00053933, -0.03008552,-0.05010742,0.04330485,0.00369348,-0.00209100,0.00074047,- 0.00005887,0.00003642,-0.00002045,0.00005919,-0.00003602,-0.00004134,- 0.00012603,-0.00006238,-0.00017414,-0.00002386,0.00000842,-0.00000103, -0.00478342,-0.00062460,-0.01145512,0.00014434,-0.00055503,-0.00003282 ,-0.00044240,-0.00061872,0.00109113,-0.00028473,-0.00041370,-0.0000842 6,0.00002817,0.00013540,0.00028285,0.03776429,0.05981390,0.00651325,0. 00729283,-0.00345928,-0.00534240,-0.00632887,0.00019471,0.00205630,0.0 0000990,-0.00139926,-0.00095703,-0.00246921,0.00061186,-0.00149720,0.0 0250900,0.00065725,0.00479055,0.00043416,0.00213048,0.10118130,0.04471 209,-0.12592418,0.00749286,-0.00101715,0.00226976,-0.00002673,-0.00010 821,-0.00001771,0.00008869,-0.00005370,-0.00000021,-0.00007280,0.00009 150,-0.00043442,-0.00002021,0.00016166,0.00001766,-0.01293575,-0.01034 183,-0.02219062,0.00042063,-0.00014370,0.00062125,0.00051768,0.0000907 9,0.00037147,-0.00084773,0.00007513,-0.00017590,-0.00001532,-0.0002909 9,-0.00002587,-0.10842736,-0.04421146,0.14826042,-0.00640706,0.0301845 8,-0.00134466,-0.00087904,0.00069242,0.00378435,-0.00025944,0.00060149 ,0.00009604,0.00005205,0.00041183,-0.00015990,0.00041168,-0.00028429,- 0.00016538,-0.00229733,0.00051394,-0.00092033,-0.03891812,0.01708106,- 0.00603122,-0.00013343,-0.00074174,-0.00032769,-0.00005194,0.00009165, 0.00017145,0.00000718,-0.00000552,0.00001641,0.00002202,-0.00005591,0. 00017240,-0.00083452,-0.00015153,0.00041117,0.00063548,-0.00261892,-0. 00015586,-0.00011235,-0.00000323,-0.00006750,-0.00033265,0.00032387,0. 00013459,0.00013560,-0.00002788,-0.00001745,-0.00004810,0.00014772,-0. 00007406,0.00318743,-0.01237090,0.00708209,0.04582249,0.01854057,-0.02 530622,-0.00029402,0.00222941,-0.00061865,0.00147674,-0.00035187,-0.00 000214,-0.00012268,0.00008221,0.00011887,-0.00007702,-0.00023024,-0.00 057146,-0.00000715,-0.00016337,-0.00020353,-0.00050237,0.01796726,-0.2 1441250,0.03691667,0.00006275,0.00035165,-0.00020024,0.00007670,-0.000 08009,0.00007676,0.00006401,-0.00004956,0.00000632,0.00014802,0.000147 83,0.00001504,0.00002128,0.00046844,0.00005750,-0.00290316,-0.00376197 ,-0.00188451,0.00009418,0.00023934,0.00109953,0.00109176,0.00016230,-0 .00024320,-0.00014840,0.00013431,0.00029405,-0.00014544,-0.00018232,-0 .00034185,-0.00264627,-0.01205524,0.00958853,-0.03378923,0.25562134,0. 00533442,-0.00639229,0.00464308,0.00225815,-0.00013978,0.00459545,-0.0 0039777,0.00018092,-0.00010541,0.00007575,0.00064679,-0.00019160,0.000 49853,-0.00052313,-0.00026911,-0.00163208,-0.00079573,-0.00185209,-0.0 0829197,0.03940493,-0.04519950,-0.00049202,-0.00070795,-0.00048819,0.0 0005562,0.00001770,0.00019152,0.00003882,-0.00000052,0.00003059,0.0000 6749,-0.00004650,0.00026785,0.00041879,-0.00005364,0.00025181,-0.00030 972,-0.00194289,0.00157301,0.00011116,-0.00004204,-0.00025617,0.000081 13,-0.00036590,-0.00027709,0.00030102,-0.00027808,-0.00002568,-0.00007 882,0.00033799,-0.00001143,0.00456657,0.01655678,-0.00150756,-0.002604 80,-0.04585732,0.03863091||-0.00004679,0.00003735,0.00002144,-0.000034 96,-0.00003392,0.00001778,0.00001628,-0.00000352,-0.00001740,-0.000006 70,-0.00001937,0.00000169,-0.00000742,0.00001957,0.00000240,0.00001686 ,0.00000425,-0.00001854,0.00009100,0.00000386,0.00004574,0.00007726,-0 .00000518,0.00004217,0.00000012,-0.00000048,-0.00000009,0.00000069,-0. 00000016,0.00000043,0.00000073,0.00000018,0.00000044,0.00000009,0.0000 0045,-0.00000003,-0.00006300,-0.00000490,-0.00004917,0.00000320,0.0000 0266,-0.00000753,-0.00000923,0.00000084,-0.00000189,-0.00001213,0.0000 0599,-0.00001602,-0.00000611,0.00000220,0.00000008,-0.00001319,-0.0000 0556,-0.00002013,-0.00000669,-0.00000425,-0.00000137|||@ IN SO FAR AS QUANTUM MECHANICS IS CORRECT, CHEMICAL QUESTIONS ARE PROBLEMS IN APPLIED MATHEMATICS. -- EYRING, WALTER, & KIMBALL, 1944 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 Thu Dec 14 19:57:47 2017.