Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7244. 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 09-Mar-2017 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_2_new.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 -2.0431 -0.70276 -0.68326 C -1.11386 -1.35481 0.12006 C -1.11339 1.35479 0.12085 C -2.04285 0.70357 -0.68286 H -2.63788 -1.24756 -1.4095 H -2.63741 1.249 -1.4088 C 0.60857 -0.70014 -0.97697 H 0.34831 -1.41605 -1.73325 C 0.60869 0.70069 -0.97658 H 0.34872 1.41701 -1.73257 H -0.95358 2.42858 0.02817 H -0.95464 -2.42865 0.02686 C -0.72264 0.77001 1.45415 H 0.26872 1.1597 1.76127 H -1.44145 1.1416 2.21417 C -0.72276 -0.77095 1.45365 H 0.26861 -1.16099 1.76029 H -1.44143 -1.14291 2.21361 O 1.67782 1.16499 -0.17895 O 1.67763 -1.16505 -0.17959 C 2.34175 -0.00024 0.37855 H 3.38369 -0.00023 0.03157 H 2.19884 -0.00053 1.46677 Add virtual bond connecting atoms C7 and C2 Dist= 4.05D+00. Add virtual bond connecting atoms C9 and C3 Dist= 4.05D+00. Add virtual bond connecting atoms H23 and H14 Dist= 4.29D+00. Add virtual bond connecting atoms H23 and H17 Dist= 4.29D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1442 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1483 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6267 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6864 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1851 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.033 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2348 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8021 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6319 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6886 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1828 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0075 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2483 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8049 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.941 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.149 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.155 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8264 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7707 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6301 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8482 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2077 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2047 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7655 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8442 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6279 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8441 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2053 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2049 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9056 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9301 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8068 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7654 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5898 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5659 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.9887 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8069 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9044 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9319 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5898 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5658 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7647 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.989 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8321 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4535 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2653 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6078 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7959 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6387 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1627 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1656 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2873 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.258 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4599 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8395 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6152 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4133 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2602 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1945 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0074 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6206 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.538 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5723 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2259 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6915 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5813 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5735 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6561 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2337 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4665 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5928 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2518 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8074 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3056 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6351 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2684 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2784 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4678 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6065 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8467 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4071 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1854 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2678 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.014 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5578 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.552 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6396 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6975 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5877 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2207 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6288 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2614 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.547 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0046 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5217 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7798 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5126 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0137 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7122 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7755 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.6982 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0873 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3187 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0712 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.081 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0707 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.307 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.634 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.1059 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5651 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0116 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5271 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2713 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5518 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0131 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1885 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2458 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2155 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0139 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.136 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2674 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6558 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5426 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0831 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1261 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.293 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2762 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.4971 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8377 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2764 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -119.4975 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 113.8375 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 26.153 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.643 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -89.6339 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.1439 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2598 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2502 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 138 maximum allowed number of steps= 138. 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 -2.043098 -0.702763 -0.683260 2 6 0 -1.113864 -1.354810 0.120058 3 6 0 -1.113387 1.354791 0.120851 4 6 0 -2.042853 0.703570 -0.682858 5 1 0 -2.637879 -1.247557 -1.409495 6 1 0 -2.637408 1.248998 -1.408800 7 6 0 0.608568 -0.700138 -0.976970 8 1 0 0.348306 -1.416046 -1.733253 9 6 0 0.608689 0.700695 -0.976581 10 1 0 0.348716 1.417008 -1.732574 11 1 0 -0.953578 2.428582 0.028172 12 1 0 -0.954641 -2.428651 0.026861 13 6 0 -0.722643 0.770014 1.454149 14 1 0 0.268717 1.159702 1.761267 15 1 0 -1.441446 1.141596 2.214174 16 6 0 -0.722761 -0.770953 1.453651 17 1 0 0.268614 -1.160994 1.760292 18 1 0 -1.441435 -1.142914 2.213609 19 8 0 1.677820 1.164990 -0.178946 20 8 0 1.677629 -1.165050 -0.179594 21 6 0 2.341749 -0.000237 0.378548 22 1 0 3.383686 -0.000230 0.031574 23 1 0 2.198844 -0.000527 1.466771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390669 0.000000 3 C 2.396766 2.709601 0.000000 4 C 1.406333 2.396794 1.390663 0.000000 5 H 1.085349 2.161864 3.382048 2.165399 0.000000 6 H 2.165406 3.382072 2.161866 1.085347 2.496555 7 C 2.667884 2.144490 2.897080 3.014454 3.320567 8 H 2.707410 2.361451 3.640300 3.363591 3.008406 9 C 3.014582 2.897397 2.144235 2.667762 3.810945 10 H 3.363817 3.640654 2.361525 2.707490 4.015475 11 H 3.390945 3.787900 1.089567 2.160498 4.291591 12 H 2.160486 1.089574 3.787937 3.390975 2.508265 13 C 2.912248 2.539238 1.507424 2.512801 3.992390 14 H 3.845644 3.305733 2.153889 3.394872 4.929191 15 H 3.486943 3.274855 2.129572 2.991045 4.502275 16 C 2.512833 1.507422 2.539238 2.912307 3.477418 17 H 3.394839 2.153875 3.305581 3.845577 4.301482 18 H 2.991251 2.129591 3.275024 3.487224 3.816977 19 O 4.193813 3.772571 2.813670 3.782888 5.095085 20 O 3.783014 2.813936 3.772219 4.193686 4.488104 21 C 4.565946 3.720611 3.720279 4.565814 5.435954 22 H 5.518562 4.697943 4.697629 5.518430 6.315992 23 H 4.807270 3.823840 3.823514 4.807146 5.763842 6 7 8 9 10 6 H 0.000000 7 C 3.810770 0.000000 8 H 4.015248 1.073417 0.000000 9 C 3.320331 1.400833 2.262950 0.000000 10 H 3.008321 2.262911 2.833054 1.073413 0.000000 11 H 2.508304 3.638612 4.424781 2.536888 2.412359 12 H 4.291612 2.537530 2.412683 3.639190 4.425319 13 C 3.477388 3.137485 4.010651 2.772309 3.423684 14 H 4.301495 3.327528 4.341945 2.796798 3.504216 15 H 3.816779 4.216390 5.032586 3.818162 4.342505 16 C 3.992455 2.772250 3.423403 3.137600 4.010893 17 H 4.929114 2.796526 3.503749 3.327463 4.341961 18 H 4.502604 3.818162 4.342291 4.216541 5.032912 19 O 4.487849 2.293217 3.293209 1.412385 2.060046 20 O 5.094911 1.412389 2.060086 2.293213 3.293141 21 C 5.435734 2.308941 3.230795 2.308934 3.230727 22 H 6.315760 3.034520 3.785853 3.034515 3.785740 23 H 5.763641 2.998383 3.958325 2.998379 3.958306 11 12 13 14 15 11 H 0.000000 12 H 4.857233 0.000000 13 C 2.199452 3.510332 0.000000 14 H 2.471372 4.169058 1.108590 0.000000 15 H 2.583206 4.215208 1.110130 1.769212 0.000000 16 C 3.510312 2.199423 1.540967 2.192050 2.180080 17 H 4.168819 2.471455 2.192055 2.320696 2.903831 18 H 4.215415 2.583013 2.180077 2.903666 2.284510 19 O 2.926400 4.459424 2.930056 2.397921 3.931589 20 O 4.458768 2.927141 3.489254 3.340127 4.558439 21 C 4.108662 4.109387 3.337769 2.748605 4.357278 22 H 4.971016 4.971753 4.413494 3.747040 5.417509 23 H 4.231773 4.232445 3.021420 2.271178 3.887772 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 H 1.110128 1.769206 0.000000 19 O 3.489418 3.340166 4.558562 0.000000 20 O 2.929961 2.397602 3.931472 2.330040 0.000000 21 C 3.337824 2.748538 4.357252 1.452362 1.452366 22 H 4.413527 3.746934 5.417453 2.076544 2.076542 23 H 3.021507 2.271261 3.887730 2.082854 2.082858 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.023543 -0.702757 -0.702721 2 6 0 -1.094309 -1.354804 0.100597 3 6 0 -1.093832 1.354797 0.101390 4 6 0 -2.023298 0.703576 -0.702319 5 1 0 -2.618324 -1.247551 -1.428956 6 1 0 -2.617853 1.249004 -1.428261 7 6 0 0.628123 -0.700132 -0.996431 8 1 0 0.367861 -1.416040 -1.752714 9 6 0 0.628244 0.700701 -0.996042 10 1 0 0.368271 1.417014 -1.752035 11 1 0 -0.934023 2.428588 0.008711 12 1 0 -0.935086 -2.428645 0.007400 13 6 0 -0.703088 0.770020 1.434688 14 1 0 0.288272 1.159708 1.741806 15 1 0 -1.421891 1.141602 2.194713 16 6 0 -0.703206 -0.770947 1.434190 17 1 0 0.288169 -1.160988 1.740831 18 1 0 -1.421880 -1.142908 2.194148 19 8 0 1.697375 1.164996 -0.198407 20 8 0 1.697184 -1.165044 -0.199055 21 6 0 2.361304 -0.000231 0.359087 22 1 0 3.403241 -0.000224 0.012113 23 1 0 2.218399 -0.000521 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000565 1.0978508 1.0232279 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.823942222483 -1.328017587040 -1.327950330009 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 -2.067944616551 -2.560208081421 0.190100687608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067042521408 2.560195737850 0.191599240432 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 -3.823478878458 1.329566634537 -1.327190660104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.947915561420 -2.357528893150 -2.700335588126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.947024859340 2.360276332416 -2.699022228463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.186980314076 -1.323057736842 -1.882981792499 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 H8 Shell 8 S 6 bf 23 - 23 0.695156227446 -2.675927726354 -3.312149541456 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 C9 Shell 9 SP 6 bf 24 - 27 1.187209330647 1.324132991035 -1.882246689033 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 H10 Shell 10 S 6 bf 28 - 28 0.695931742639 2.677768453217 -3.310866417412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.765047002106 4.589366610771 0.016461312162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.767057028238 -4.589473522570 0.013983881202 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 C13 Shell 13 SP 6 bf 31 - 34 -1.328643523500 1.455127258703 2.711167313956 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 H14 Shell 14 S 6 bf 35 - 35 0.544755475663 2.191530601411 3.291536224435 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -2.686984241581 2.157315659189 4.147406418102 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 C16 Shell 16 SP 6 bf 37 - 40 -1.328866906877 -1.456878351081 2.710226230341 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 H17 Shell 17 S 6 bf 41 - 41 0.544560237957 -2.193949276245 3.289693741456 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 42 - 42 -2.686964041215 -2.159782588652 4.146338722837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207574240048 2.201523111369 -0.374934985029 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 O20 Shell 20 SP 6 bf 47 - 50 3.207212704043 -2.201614367251 -0.376159527563 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 C21 Shell 21 SP 6 bf 51 - 54 4.462217922519 -0.000436971760 0.678575995698 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 H22 Shell 22 S 6 bf 55 - 55 6.431193500241 -0.000424011228 0.022890160466 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 H23 Shell 23 S 6 bf 56 - 56 4.192166609424 -0.000984955643 2.735019437205 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3682323962 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Simple Huckel Guess. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=911009. 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) = -0.543300172484E-02 A.U. after 18 cycles NFock= 17 Conv=0.34D-08 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 69 RMS=1.20D-02 Max=1.11D-01 NDo= 69 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 69 RMS=2.16D-03 Max=3.59D-02 NDo= 72 LinEq1: Iter= 2 NonCon= 69 RMS=5.87D-04 Max=8.03D-03 NDo= 72 LinEq1: Iter= 3 NonCon= 69 RMS=1.62D-04 Max=2.38D-03 NDo= 72 LinEq1: Iter= 4 NonCon= 69 RMS=3.84D-05 Max=5.65D-04 NDo= 72 LinEq1: Iter= 5 NonCon= 69 RMS=8.98D-06 Max=8.26D-05 NDo= 72 LinEq1: Iter= 6 NonCon= 69 RMS=1.57D-06 Max=1.65D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 66 RMS=3.68D-07 Max=4.33D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 45 RMS=1.00D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 4 RMS=1.73D-08 Max=1.62D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=2.67D-09 Max=1.94D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94750 1 1 C 1S 0.05038 0.35474 0.01504 0.14078 0.38481 2 1PX 0.02396 0.08929 0.00892 0.01438 -0.01166 3 1PY 0.00885 0.06367 -0.01133 0.03199 0.09495 4 1PZ 0.01353 0.07423 0.00401 -0.03795 -0.02300 5 2 C 1S 0.07570 0.34942 0.04560 -0.01426 0.04402 6 1PX 0.01825 -0.03885 0.01517 -0.02021 -0.12742 7 1PY 0.02593 0.10882 -0.00249 -0.00163 0.03218 8 1PZ 0.00112 0.00653 -0.00276 -0.13296 -0.13713 9 3 C 1S 0.07572 0.34946 -0.04558 -0.01406 0.04345 10 1PX 0.01826 -0.03889 -0.01518 -0.02021 -0.12739 11 1PY -0.02593 -0.10881 -0.00251 0.00173 -0.03209 12 1PZ 0.00110 0.00646 0.00277 -0.13298 -0.13714 13 4 C 1S 0.05039 0.35476 -0.01501 0.14088 0.38451 14 1PX 0.02396 0.08928 -0.00891 0.01441 -0.01179 15 1PY -0.00887 -0.06373 -0.01133 -0.03190 -0.09515 16 1PZ 0.01353 0.07420 -0.00401 -0.03794 -0.02313 17 5 H 1S 0.01265 0.10626 0.00634 0.06569 0.16461 18 6 H 1S 0.01265 0.10626 -0.00633 0.06573 0.16446 19 7 C 1S 0.29183 0.07907 0.15746 0.36397 -0.22052 20 1PX 0.13047 -0.09779 0.11554 -0.00269 -0.01713 21 1PY 0.07003 0.01765 -0.11108 0.07832 -0.04174 22 1PZ 0.10480 -0.00692 0.08463 -0.04910 0.00416 23 8 H 1S 0.07242 0.05048 0.06544 0.16180 -0.08335 24 9 C 1S 0.29184 0.07910 -0.15747 0.36401 -0.22062 25 1PX 0.13046 -0.09779 -0.11556 -0.00273 -0.01706 26 1PY -0.07010 -0.01762 -0.11101 -0.07827 0.04167 27 1PZ 0.10476 -0.00691 -0.08469 -0.04915 0.00419 28 10 H 1S 0.07243 0.05048 -0.06545 0.16184 -0.08344 29 11 H 1S 0.02721 0.11188 -0.02572 0.00015 -0.00071 30 12 H 1S 0.02719 0.11186 0.02572 0.00004 -0.00043 31 13 C 1S 0.08110 0.32368 -0.02499 -0.30785 -0.28385 32 1PX 0.01142 -0.03523 -0.00482 -0.00651 -0.03091 33 1PY -0.01307 -0.04994 -0.01503 0.05629 0.05006 34 1PZ -0.02367 -0.07935 0.01047 -0.03811 -0.04058 35 14 H 1S 0.04719 0.11256 -0.02050 -0.14375 -0.13437 36 15 H 1S 0.02516 0.12582 -0.00897 -0.14066 -0.12419 37 16 C 1S 0.08110 0.32366 0.02504 -0.30793 -0.28357 38 1PX 0.01142 -0.03522 0.00482 -0.00651 -0.03095 39 1PY 0.01309 0.05001 -0.01502 -0.05621 -0.05019 40 1PZ -0.02366 -0.07931 -0.01048 -0.03811 -0.04071 41 17 H 1S 0.04719 0.11255 0.02052 -0.14378 -0.13424 42 18 H 1S 0.02515 0.12580 0.00899 -0.14070 -0.12407 43 19 O 1S 0.47129 -0.14691 -0.62424 -0.04714 0.05207 44 1PX -0.05744 -0.03528 0.05468 -0.16517 0.14871 45 1PY -0.21078 0.05208 0.08856 0.04785 -0.05379 46 1PZ -0.03227 -0.00506 0.03466 -0.15667 0.10291 47 20 O 1S 0.47129 -0.14696 0.62424 -0.04706 0.05195 48 1PX -0.05740 -0.03528 -0.05466 -0.16515 0.14865 49 1PY 0.21081 -0.05208 0.08859 -0.04772 0.05368 50 1PZ -0.03215 -0.00508 -0.03461 -0.15669 0.10290 51 21 C 1S 0.33186 -0.11911 0.00000 -0.34960 0.29615 52 1PX -0.15156 0.02326 -0.00002 -0.02436 0.03453 53 1PY 0.00005 -0.00001 -0.25060 -0.00001 0.00004 54 1PZ -0.11791 0.04122 -0.00007 -0.04427 0.00185 55 22 H 1S 0.10119 -0.04738 0.00000 -0.15741 0.14578 56 23 H 1S 0.10829 -0.02763 0.00000 -0.18248 0.12001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76469 1 1 C 1S -0.23752 -0.07765 0.00977 -0.29741 -0.19334 2 1PX -0.07873 0.02542 0.00868 -0.01656 0.17507 3 1PY 0.16951 -0.01740 -0.00556 0.19924 -0.22357 4 1PZ -0.06386 -0.01098 -0.02740 0.01133 0.15032 5 2 C 1S -0.45392 -0.02353 -0.05763 -0.06514 0.36560 6 1PX 0.03374 0.04073 0.02487 0.17618 0.02621 7 1PY 0.01884 0.00080 -0.00315 -0.00874 -0.13715 8 1PZ -0.00211 -0.01770 -0.11102 0.23801 -0.01598 9 3 C 1S 0.45396 -0.02357 0.05750 0.06512 0.36561 10 1PX -0.03387 0.04074 -0.02490 -0.17616 0.02627 11 1PY 0.01883 -0.00081 -0.00329 -0.00855 0.13716 12 1PZ 0.00200 -0.01772 0.11104 -0.23802 -0.01588 13 4 C 1S 0.23789 -0.07766 -0.00970 0.29743 -0.19335 14 1PX 0.07877 0.02542 -0.00873 0.01663 0.17514 15 1PY 0.16935 0.01738 -0.00566 0.19921 0.22342 16 1PZ 0.06395 -0.01098 0.02737 -0.01123 0.15045 17 5 H 1S -0.10899 -0.03512 0.01380 -0.19244 -0.13854 18 6 H 1S 0.10915 -0.03512 -0.01377 0.19245 -0.13854 19 7 C 1S -0.08273 0.26142 0.33698 0.09355 -0.04190 20 1PX 0.05056 -0.11497 0.02721 0.02450 -0.06284 21 1PY 0.05898 0.21541 -0.22898 -0.06341 -0.08151 22 1PZ -0.00116 -0.11219 -0.03624 0.00894 0.03020 23 8 H 1S -0.07194 0.10568 0.25180 0.05403 0.01558 24 9 C 1S 0.08231 0.26140 -0.33694 -0.09357 -0.04202 25 1PX -0.05061 -0.11500 -0.02724 -0.02453 -0.06287 26 1PY 0.05906 -0.21534 -0.22903 -0.06338 0.08142 27 1PZ 0.00122 -0.11231 0.03612 -0.00897 0.03027 28 10 H 1S 0.07176 0.10567 -0.25180 -0.05403 0.01547 29 11 H 1S 0.21778 -0.00844 0.01272 0.01914 0.25250 30 12 H 1S -0.21778 -0.00842 -0.01286 -0.01916 0.25249 31 13 C 1S 0.23438 -0.02638 0.17101 -0.31601 -0.15476 32 1PX -0.02800 0.02642 -0.01189 -0.02755 -0.03883 33 1PY 0.13940 0.00030 0.09395 -0.17131 0.15159 34 1PZ -0.07888 -0.00223 0.00729 -0.03232 -0.19131 35 14 H 1S 0.10592 0.00699 0.09159 -0.19323 -0.08797 36 15 H 1S 0.11094 -0.02197 0.10085 -0.17609 -0.10277 37 16 C 1S -0.23464 -0.02634 -0.17096 0.31601 -0.15478 38 1PX 0.02802 0.02641 0.01192 0.02753 -0.03888 39 1PY 0.13930 -0.00033 0.09400 -0.17133 -0.15145 40 1PZ 0.07893 -0.00224 -0.00719 0.03221 -0.19140 41 17 H 1S -0.10604 0.00701 -0.09157 0.19323 -0.08798 42 18 H 1S -0.11105 -0.02194 -0.10082 0.17610 -0.10279 43 19 O 1S -0.09095 -0.37412 0.10977 0.04682 0.03743 44 1PX -0.05499 0.09075 0.28284 0.11640 0.01525 45 1PY 0.02223 -0.16768 -0.06263 -0.02361 0.03603 46 1PZ -0.02387 0.07006 0.24507 0.06974 0.03442 47 20 O 1S 0.09099 -0.37412 -0.10978 -0.04679 0.03741 48 1PX 0.05526 0.09077 -0.28287 -0.11640 0.01513 49 1PY 0.02230 0.16762 -0.06243 -0.02357 -0.03608 50 1PZ 0.02410 0.07015 -0.24512 -0.06974 0.03428 51 21 C 1S 0.00028 0.43117 -0.00001 0.00000 0.04225 52 1PX 0.00003 0.09797 0.00001 0.00001 0.02503 53 1PY -0.06686 -0.00003 0.27615 0.10148 0.00005 54 1PZ 0.00000 0.08086 0.00007 0.00003 0.01774 55 22 H 1S 0.00014 0.23012 -0.00001 0.00000 0.03096 56 23 H 1S 0.00013 0.23110 -0.00001 0.00000 0.02120 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.01426 0.02944 -0.03583 -0.23071 -0.01930 2 1PX -0.06886 -0.07042 0.19176 0.12893 0.05212 3 1PY -0.06253 -0.03260 0.19559 0.13111 -0.06945 4 1PZ -0.11715 -0.16563 0.15874 0.10413 -0.04297 5 2 C 1S -0.02668 -0.01471 -0.05587 0.22117 -0.00929 6 1PX 0.01835 0.11311 0.03108 0.13852 -0.00541 7 1PY -0.12928 -0.12151 0.29057 -0.17469 -0.02456 8 1PZ -0.03995 -0.06281 -0.01501 -0.00387 -0.08082 9 3 C 1S -0.02668 -0.01463 -0.05582 -0.22117 -0.00938 10 1PX 0.01839 0.11326 0.03100 -0.13862 -0.00537 11 1PY 0.12933 0.12160 -0.29050 -0.17463 0.02455 12 1PZ -0.03987 -0.06272 -0.01516 0.00377 -0.08085 13 4 C 1S 0.01426 0.02932 -0.03591 0.23071 -0.01928 14 1PX -0.06884 -0.07037 0.19171 -0.12888 0.05214 15 1PY 0.06262 0.03265 -0.19579 0.13125 0.06946 16 1PZ -0.11712 -0.16559 0.15865 -0.10406 -0.04298 17 5 H 1S 0.10090 0.11992 -0.21938 -0.25446 0.01380 18 6 H 1S 0.10090 0.11982 -0.21944 0.25447 0.01384 19 7 C 1S 0.07134 0.01613 0.04091 0.03966 0.02156 20 1PX -0.05314 -0.09263 -0.14232 -0.10808 -0.25453 21 1PY -0.25465 -0.06642 -0.09476 -0.02864 0.18061 22 1PZ -0.25147 0.13362 -0.03164 -0.05790 -0.20281 23 8 H 1S 0.26671 0.00221 0.09423 0.08635 0.07203 24 9 C 1S 0.07133 0.01611 0.04090 -0.03961 0.02174 25 1PX -0.05309 -0.09265 -0.14225 0.10804 -0.25473 26 1PY 0.25479 0.06635 0.09479 -0.02867 -0.18035 27 1PZ -0.25135 0.13367 -0.03156 0.05785 -0.20314 28 10 H 1S 0.26671 0.00218 0.09419 -0.08628 0.07231 29 11 H 1S 0.07863 0.08659 -0.20880 -0.24497 0.01430 30 12 H 1S 0.07861 0.08646 -0.20888 0.24497 0.01438 31 13 C 1S 0.03708 -0.02637 -0.01677 0.16836 0.00858 32 1PX 0.01443 0.23287 0.02051 0.00297 0.01558 33 1PY 0.03130 0.06315 -0.14508 0.06474 -0.02055 34 1PZ 0.12965 0.02853 -0.14810 0.17462 0.08617 35 14 H 1S 0.05291 0.16719 -0.04685 0.12668 0.02213 36 15 H 1S 0.07539 -0.08128 -0.11861 0.17288 0.03359 37 16 C 1S 0.03706 -0.02629 -0.01672 -0.16839 0.00852 38 1PX 0.01442 0.23285 0.02056 -0.00301 0.01554 39 1PY -0.03137 -0.06324 0.14515 0.06479 0.02052 40 1PZ 0.12961 0.02853 -0.14799 -0.17457 0.08611 41 17 H 1S 0.05288 0.16724 -0.04678 -0.12666 0.02205 42 18 H 1S 0.07539 -0.08118 -0.11860 -0.17287 0.03355 43 19 O 1S 0.14362 -0.00056 0.12568 0.02638 0.15316 44 1PX 0.11175 -0.23594 -0.02285 -0.12732 0.31787 45 1PY 0.27357 0.06620 0.21351 0.04271 0.00389 46 1PZ -0.09814 0.21832 0.10829 -0.11785 0.29420 47 20 O 1S 0.14362 -0.00056 0.12567 -0.02634 0.15324 48 1PX 0.11168 -0.23597 -0.02282 0.12722 0.31762 49 1PY -0.27354 -0.06629 -0.21355 0.04256 -0.00423 50 1PZ -0.09831 0.21825 0.10824 0.11801 0.29404 51 21 C 1S 0.09886 0.01922 0.03062 0.00000 -0.14285 52 1PX 0.32121 -0.22116 0.05173 -0.00011 -0.31593 53 1PY -0.00003 -0.00008 -0.00011 -0.15656 0.00023 54 1PZ 0.05324 0.41433 0.23582 0.00012 -0.15181 55 22 H 1S 0.23987 -0.20487 0.00456 -0.00009 -0.25921 56 23 H 1S 0.07022 0.30829 0.16750 0.00012 -0.15712 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 1 1 C 1S -0.05166 0.00173 -0.00945 0.01729 0.01887 2 1PX 0.03367 0.00226 -0.24121 0.18614 0.03783 3 1PY 0.02465 0.11421 0.27992 0.02400 0.16958 4 1PZ 0.07534 -0.12483 -0.07037 0.24704 0.07105 5 2 C 1S 0.11592 0.02149 0.01444 0.08574 -0.00386 6 1PX -0.01817 0.20346 0.15325 -0.15789 0.00623 7 1PY -0.06126 0.01617 -0.04547 0.38779 -0.01173 8 1PZ 0.04902 0.02948 0.35745 0.06322 0.01677 9 3 C 1S -0.11594 0.02132 0.01449 -0.08574 -0.00376 10 1PX 0.01800 0.20344 0.15321 0.15818 0.00597 11 1PY -0.06130 -0.01633 0.04509 0.38778 0.01141 12 1PZ -0.04902 0.02948 0.35749 -0.06287 0.01690 13 4 C 1S 0.05168 0.00184 -0.00947 -0.01729 0.01886 14 1PX -0.03366 0.00211 -0.24123 -0.18617 0.03794 15 1PY 0.02469 -0.11408 -0.27982 0.02395 -0.16966 16 1PZ -0.07516 -0.12502 -0.07044 -0.24707 0.07126 17 5 H 1S -0.08439 0.01867 0.02547 -0.19952 -0.10391 18 6 H 1S 0.08432 0.01884 0.02537 0.19945 -0.10414 19 7 C 1S -0.19175 -0.03211 0.03617 0.03516 -0.06866 20 1PX 0.17358 -0.05625 -0.03748 0.02212 0.08306 21 1PY 0.11829 0.02006 0.06596 -0.00366 -0.37822 22 1PZ 0.25309 0.04600 -0.06037 -0.03290 -0.18579 23 8 H 1S -0.31460 -0.03742 0.01934 0.02180 0.23004 24 9 C 1S 0.19176 -0.03198 0.03619 -0.03523 -0.06865 25 1PX -0.17328 -0.05634 -0.03750 -0.02212 0.08321 26 1PY 0.11862 -0.02000 -0.06590 -0.00320 0.37830 27 1PZ -0.25290 0.04584 -0.06043 0.03274 -0.18573 28 10 H 1S 0.31457 -0.03724 0.01938 -0.02152 0.23010 29 11 H 1S -0.09273 0.02005 0.03736 0.26621 0.01274 30 12 H 1S 0.09267 0.02017 0.03742 -0.26617 0.01296 31 13 C 1S 0.07155 0.02984 -0.00610 -0.03420 -0.00920 32 1PX 0.03910 0.37891 -0.19588 0.19717 0.07112 33 1PY 0.02609 -0.00860 0.26785 0.01269 0.07335 34 1PZ 0.10051 -0.20926 -0.22515 0.13319 0.00877 35 14 H 1S 0.08442 0.18900 -0.10314 0.14743 0.06226 36 15 H 1S 0.07035 -0.26056 0.04169 -0.04027 -0.01847 37 16 C 1S -0.07159 0.02974 -0.00610 0.03421 -0.00923 38 1PX -0.03933 0.37885 -0.19590 -0.19733 0.07142 39 1PY 0.02618 0.00871 -0.26768 0.01282 -0.07338 40 1PZ -0.10046 -0.20944 -0.22525 -0.13324 0.00882 41 17 H 1S -0.08455 0.18890 -0.10308 -0.14754 0.06248 42 18 H 1S -0.07026 -0.26065 0.04166 0.04029 -0.01857 43 19 O 1S -0.08276 0.00321 0.04431 0.01769 -0.12838 44 1PX 0.27853 0.12105 0.04548 -0.06778 0.01430 45 1PY -0.12354 -0.01069 0.06042 0.07593 -0.29015 46 1PZ 0.16003 -0.06707 0.07994 0.10108 -0.06331 47 20 O 1S 0.08265 0.00327 0.04433 -0.01785 -0.12839 48 1PX -0.27895 0.12088 0.04547 0.06780 0.01412 49 1PY -0.12347 0.01061 -0.06051 0.07636 0.29018 50 1PZ -0.16027 -0.06712 0.07988 -0.10104 -0.06287 51 21 C 1S 0.00008 -0.04241 -0.00936 0.00004 0.06155 52 1PX 0.00009 0.16944 -0.03565 -0.00023 -0.35321 53 1PY 0.33312 0.00017 0.00001 -0.03267 0.00005 54 1PZ 0.00035 -0.31614 0.06649 -0.00010 -0.10015 55 22 H 1S 0.00003 0.16526 -0.04650 -0.00012 -0.20866 56 23 H 1S 0.00021 -0.24257 0.03332 -0.00003 0.00032 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 1 1 C 1S -0.04981 0.01921 -0.03628 0.03286 -0.03489 2 1PX -0.14922 0.00556 -0.09588 -0.12823 0.11430 3 1PY -0.27623 -0.00572 -0.00178 -0.13906 0.00585 4 1PZ -0.14288 -0.02196 -0.01923 0.20987 0.11048 5 2 C 1S 0.01072 0.00472 -0.01376 0.01672 -0.03818 6 1PX 0.03084 0.05484 -0.08392 -0.21102 -0.15271 7 1PY 0.07751 0.05145 -0.21814 0.03128 -0.11163 8 1PZ 0.09083 -0.01557 0.06874 0.11256 -0.19975 9 3 C 1S 0.01074 -0.00473 0.01376 0.01675 0.03819 10 1PX 0.03067 -0.05492 0.08395 -0.21095 0.15269 11 1PY -0.07755 0.05154 -0.21809 -0.03116 -0.11173 12 1PZ 0.09085 0.01552 -0.06887 0.11262 0.19971 13 4 C 1S -0.04984 -0.01916 0.03627 0.03287 0.03488 14 1PX -0.14911 -0.00544 0.09590 -0.12827 -0.11431 15 1PY 0.27635 -0.00594 -0.00196 0.13900 0.00586 16 1PZ -0.14263 0.02215 0.01915 0.20985 -0.11050 17 5 H 1S 0.21424 0.02189 0.03014 0.02042 -0.14133 18 6 H 1S 0.21417 -0.02209 -0.03017 0.02051 0.14131 19 7 C 1S -0.01084 0.07852 0.00359 -0.01106 0.01931 20 1PX -0.00330 0.06743 0.17479 0.23581 -0.05473 21 1PY -0.12811 0.02958 0.03144 0.18119 -0.01857 22 1PZ -0.04964 0.19022 -0.06359 -0.23226 0.04650 23 8 H 1S 0.08643 -0.08730 -0.01574 -0.03595 0.01336 24 9 C 1S -0.01091 -0.07849 -0.00361 -0.01109 -0.01930 25 1PX -0.00329 -0.06740 -0.17481 0.23579 0.05466 26 1PY 0.12817 0.02937 0.03165 -0.18112 -0.01851 27 1PZ -0.04983 -0.19014 0.06357 -0.23230 -0.04646 28 10 H 1S 0.08654 0.08712 0.01584 -0.03596 -0.01334 29 11 H 1S -0.05420 0.03210 -0.14365 -0.05214 -0.06756 30 12 H 1S -0.05421 -0.03206 0.14372 -0.05221 0.06764 31 13 C 1S 0.07684 0.00361 0.01638 0.00294 0.02702 32 1PX -0.10275 -0.10187 0.21854 0.19455 0.21468 33 1PY -0.35703 0.00675 -0.01116 0.07764 0.01844 34 1PZ -0.27608 0.05710 -0.11462 -0.09560 -0.33315 35 14 H 1S -0.17764 -0.06020 0.14732 0.14011 0.08575 36 15 H 1S -0.14178 0.08144 -0.16236 -0.13148 -0.28049 37 16 C 1S 0.07683 -0.00370 -0.01635 0.00298 -0.02703 38 1PX -0.10243 0.10201 -0.21855 0.19432 -0.21472 39 1PY 0.35723 0.00631 -0.01090 -0.07761 0.01840 40 1PZ -0.27590 -0.05684 0.11458 -0.09552 0.33320 41 17 H 1S -0.17743 0.06044 -0.14744 0.14001 -0.08587 42 18 H 1S -0.14199 -0.08130 0.16228 -0.13126 0.28051 43 19 O 1S -0.02829 0.18112 0.07013 0.03587 -0.00047 44 1PX 0.00005 0.24880 -0.19506 0.15012 0.21360 45 1PY -0.07220 0.52852 0.27061 0.08540 -0.00779 46 1PZ 0.00800 -0.11965 0.37892 -0.16062 -0.27530 47 20 O 1S -0.02847 -0.18103 -0.07017 0.03587 0.00046 48 1PX -0.00029 -0.24869 0.19510 0.15024 -0.21365 49 1PY 0.07270 0.52830 0.27090 -0.08536 -0.00790 50 1PZ 0.00830 0.11995 -0.37881 -0.16078 0.27536 51 21 C 1S 0.03248 -0.00004 0.00002 -0.04677 0.00001 52 1PX -0.11597 0.00010 -0.00008 -0.07384 0.00001 53 1PY -0.00010 -0.21957 -0.07729 -0.00007 -0.00724 54 1PZ 0.00500 -0.00003 -0.00004 0.24114 -0.00003 55 22 H 1S -0.07133 0.00006 -0.00004 -0.15799 0.00002 56 23 H 1S 0.01921 0.00000 0.00001 0.20761 -0.00003 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 1 1 C 1S -0.00167 0.00100 0.02780 0.00680 0.00555 2 1PX 0.20925 -0.01082 -0.31976 -0.19389 0.24272 3 1PY -0.00648 -0.28803 0.03888 -0.04074 0.02300 4 1PZ 0.14598 0.02136 0.34861 0.26110 -0.19927 5 2 C 1S 0.00357 -0.02605 -0.03118 -0.05276 0.01064 6 1PX -0.09076 -0.07432 -0.17470 -0.41405 -0.05178 7 1PY -0.00789 0.27523 -0.13431 -0.14885 -0.02121 8 1PZ -0.29378 0.06838 0.05934 0.25735 0.04431 9 3 C 1S -0.00363 -0.02605 -0.03118 0.05269 0.01085 10 1PX 0.09063 -0.07455 -0.17461 0.41412 -0.05027 11 1PY -0.00858 -0.27529 0.13434 -0.14899 0.02068 12 1PZ 0.29386 0.06771 0.05936 -0.25754 0.04336 13 4 C 1S 0.00167 0.00100 0.02781 -0.00682 0.00552 14 1PX -0.20922 -0.01034 -0.31977 0.19301 0.24348 15 1PY -0.00582 0.28804 -0.03896 -0.04055 -0.02312 16 1PZ -0.14597 0.02176 0.34857 -0.26040 -0.20025 17 5 H 1S -0.18267 0.11901 -0.04913 -0.04889 -0.01181 18 6 H 1S 0.18287 0.11870 -0.04913 0.04894 -0.01165 19 7 C 1S -0.03265 0.02038 0.04822 -0.00239 -0.06841 20 1PX 0.06034 -0.09820 -0.06347 0.12950 0.33625 21 1PY 0.03037 -0.11271 -0.04021 -0.01504 0.09819 22 1PZ -0.00807 0.05167 0.00320 -0.16744 -0.30442 23 8 H 1S -0.04383 0.06275 0.06764 0.09651 0.01260 24 9 C 1S 0.03269 0.02036 0.04821 0.00263 -0.06844 25 1PX -0.06049 -0.09811 -0.06346 -0.13070 0.33577 26 1PY 0.03058 0.11266 0.04022 -0.01471 -0.09815 27 1PZ 0.00815 0.05170 0.00322 0.16848 -0.30383 28 10 H 1S 0.04395 0.06271 0.06763 -0.09656 0.01226 29 11 H 1S -0.01725 -0.26599 0.07853 -0.03215 0.01824 30 12 H 1S 0.01677 -0.26597 0.07855 0.03206 0.01832 31 13 C 1S -0.00808 -0.01463 -0.01373 0.02605 0.02736 32 1PX -0.32675 0.02020 0.07665 -0.12534 -0.00614 33 1PY 0.01080 0.38218 -0.14732 -0.01171 -0.00330 34 1PZ -0.20212 -0.03883 0.03460 0.04596 -0.06224 35 14 H 1S -0.27543 0.10691 0.02088 -0.09889 0.00316 36 15 H 1S 0.05970 0.06484 -0.07326 0.13462 -0.02428 37 16 C 1S 0.00806 -0.01465 -0.01373 -0.02615 0.02727 38 1PX 0.32681 0.01937 0.07673 0.12538 -0.00574 39 1PY 0.00988 -0.38217 0.14728 -0.01179 0.00330 40 1PZ 0.20205 -0.03934 0.03464 -0.04577 -0.06240 41 17 H 1S 0.27561 0.10631 0.02091 0.09893 0.00351 42 18 H 1S -0.05952 0.06510 -0.07332 -0.13453 -0.02475 43 19 O 1S 0.00470 -0.01627 -0.00316 0.00601 0.00175 44 1PX -0.13260 -0.10042 -0.18320 0.10368 -0.23868 45 1PY 0.03934 -0.03589 0.00331 0.00165 0.01280 46 1PZ 0.22896 0.12360 0.28275 -0.12234 0.30114 47 20 O 1S -0.00474 -0.01627 -0.00315 -0.00603 0.00172 48 1PX 0.13241 -0.10059 -0.18316 -0.10275 -0.23904 49 1PY 0.03951 0.03581 -0.00345 0.00165 -0.01293 50 1PZ -0.22869 0.12391 0.28270 0.12118 0.30158 51 21 C 1S 0.00002 0.01466 0.00326 0.00005 -0.02336 52 1PX 0.00004 0.04338 0.09904 -0.00019 0.09256 53 1PY 0.01704 0.00002 0.00004 -0.00795 -0.00002 54 1PZ -0.00014 -0.14758 -0.17303 0.00008 -0.04132 55 22 H 1S 0.00009 0.09699 0.16402 -0.00026 0.13193 56 23 H 1S -0.00013 -0.12833 -0.19056 0.00024 -0.12305 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 1 1 C 1S 0.00950 -0.00180 -0.00058 -0.00890 -0.03851 2 1PX -0.29666 -0.20894 -0.10870 -0.02414 0.31757 3 1PY -0.01231 -0.04200 0.00400 0.00090 0.00245 4 1PZ 0.26450 0.19551 0.08893 0.01228 -0.31249 5 2 C 1S -0.01201 0.08545 0.00783 0.00914 -0.06426 6 1PX -0.01088 0.46493 0.03575 0.02513 -0.33836 7 1PY -0.00736 0.16421 0.01005 0.00579 -0.12355 8 1PZ 0.02375 -0.29555 -0.01346 -0.01316 0.18221 9 3 C 1S 0.01138 0.08551 -0.00783 0.00913 0.06426 10 1PX 0.00746 0.46489 -0.03570 0.02502 0.33841 11 1PY -0.00613 -0.16431 0.01004 -0.00574 -0.12366 12 1PZ -0.02158 -0.29576 0.01344 -0.01311 -0.18232 13 4 C 1S -0.00949 -0.00186 0.00058 -0.00892 0.03851 14 1PX 0.29821 -0.20664 0.10869 -0.02405 -0.31759 15 1PY -0.01258 0.04186 0.00402 -0.00090 0.00240 16 1PZ -0.26594 0.19348 -0.08890 0.01217 0.31251 17 5 H 1S -0.00572 0.03711 0.00099 0.00224 -0.00831 18 6 H 1S 0.00545 0.03716 -0.00098 0.00224 0.00833 19 7 C 1S 0.14040 -0.03556 -0.06167 -0.14436 0.06310 20 1PX -0.31077 0.19921 -0.31339 -0.23749 -0.26494 21 1PY -0.11524 0.02751 0.14007 0.08406 -0.03815 22 1PZ 0.38463 -0.12567 -0.09161 -0.18439 0.18814 23 8 H 1S -0.09963 -0.03847 0.08549 0.01402 -0.01665 24 9 C 1S -0.14016 -0.03659 0.06164 -0.14434 -0.06317 25 1PX 0.30925 0.20142 0.31342 -0.23764 0.26498 26 1PY -0.11489 -0.02836 0.13993 -0.08392 -0.03812 27 1PZ -0.38368 -0.12847 0.09167 -0.18439 -0.18821 28 10 H 1S 0.09995 -0.03773 -0.08547 0.01401 0.01670 29 11 H 1S 0.01008 -0.01205 -0.00011 -0.00023 0.02695 30 12 H 1S -0.00995 -0.01217 0.00011 -0.00022 -0.02689 31 13 C 1S 0.02884 -0.02130 -0.00256 0.00747 0.00622 32 1PX -0.01688 -0.01448 -0.01596 0.00828 0.00961 33 1PY 0.02893 0.02189 0.00744 0.00518 -0.08134 34 1PZ -0.06282 0.03196 -0.01851 0.00200 0.03774 35 14 H 1S -0.00480 -0.03918 0.00509 -0.00522 -0.02794 36 15 H 1S -0.01122 0.08940 -0.00337 -0.00193 0.06963 37 16 C 1S -0.02869 -0.02154 0.00256 0.00748 -0.00624 38 1PX 0.01701 -0.01436 0.01597 0.00830 -0.00962 39 1PY 0.02905 -0.02172 0.00743 -0.00516 -0.08133 40 1PZ 0.06260 0.03242 0.01852 0.00201 -0.03778 41 17 H 1S 0.00507 -0.03917 -0.00510 -0.00524 0.02795 42 18 H 1S 0.01058 0.08949 0.00338 -0.00191 -0.06960 43 19 O 1S 0.05055 -0.01090 -0.19323 0.16565 -0.01843 44 1PX -0.11895 -0.00030 -0.03123 -0.12055 -0.04344 45 1PY -0.08186 0.01321 0.30103 -0.40802 0.02583 46 1PZ 0.10288 0.07394 -0.01355 -0.07687 0.05654 47 20 O 1S -0.05047 -0.01130 0.19324 0.16561 0.01848 48 1PX 0.11896 0.00054 0.03127 -0.12051 0.04347 49 1PY -0.08172 -0.01388 0.30107 0.40803 0.02602 50 1PZ -0.10349 0.07320 0.01372 -0.07663 -0.05649 51 21 C 1S 0.00004 -0.01097 -0.00003 -0.32594 -0.00009 52 1PX -0.00004 0.00953 0.00009 0.35091 0.00010 53 1PY -0.16372 -0.00065 0.65036 -0.00016 0.04096 54 1PZ -0.00011 0.01919 0.00021 0.29226 0.00009 55 22 H 1S -0.00003 0.00629 0.00000 0.09262 0.00001 56 23 H 1S 0.00010 -0.02482 0.00000 0.08409 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 1 1 C 1S 0.00538 -0.00985 -0.00042 -0.00023 0.00457 2 1PX 0.01869 0.02552 0.10638 0.02162 -0.01261 3 1PY 0.00260 0.12897 -0.01434 -0.01568 0.02385 4 1PZ -0.01334 -0.06659 0.06648 -0.00847 0.00406 5 2 C 1S -0.00417 0.07536 0.17602 0.00237 0.00744 6 1PX -0.02839 -0.05754 0.15629 -0.00846 -0.00461 7 1PY -0.00637 0.13085 0.13325 -0.00880 0.00539 8 1PZ 0.01757 0.15163 0.39511 0.02095 0.00648 9 3 C 1S -0.00417 -0.07543 0.17602 -0.00234 -0.00747 10 1PX -0.02845 0.05757 0.15627 0.00850 0.00462 11 1PY 0.00640 0.13094 -0.13347 -0.00883 0.00538 12 1PZ 0.01760 -0.15177 0.39503 -0.02089 -0.00650 13 4 C 1S 0.00537 0.00983 -0.00042 0.00023 -0.00457 14 1PX 0.01874 -0.02554 0.10639 -0.02161 0.01262 15 1PY -0.00260 0.12892 0.01435 -0.01568 0.02386 16 1PZ -0.01339 0.06664 0.06652 0.00848 -0.00403 17 5 H 1S -0.00348 0.06585 0.14796 0.00092 0.00663 18 6 H 1S -0.00348 -0.06591 0.14793 -0.00089 -0.00663 19 7 C 1S 0.13379 0.00734 0.00386 0.41081 0.29503 20 1PX 0.25375 -0.00720 0.00307 0.27602 -0.17482 21 1PY -0.11324 0.00823 -0.00496 0.13007 0.48645 22 1PZ 0.25964 0.00857 -0.01797 0.14455 -0.20237 23 8 H 1S 0.13067 0.00641 -0.01163 -0.10761 -0.13447 24 9 C 1S 0.13381 -0.00734 0.00391 -0.41077 -0.29501 25 1PX 0.25368 0.00721 0.00313 -0.27602 0.17489 26 1PY 0.11305 0.00824 0.00495 0.13024 0.48634 27 1PZ 0.25975 -0.00858 -0.01793 -0.14450 0.20264 28 10 H 1S 0.13067 -0.00643 -0.01162 0.10755 0.13443 29 11 H 1S -0.00471 -0.14434 0.00273 0.00080 -0.01744 30 12 H 1S -0.00470 0.14436 0.00282 -0.00078 0.01747 31 13 C 1S 0.00011 -0.14771 -0.13345 0.01455 0.01618 32 1PX 0.00533 -0.02825 0.10857 -0.00317 -0.00087 33 1PY -0.00056 0.60267 -0.09774 -0.00713 -0.01899 34 1PZ 0.00449 -0.10806 0.40901 -0.01343 -0.01149 35 14 H 1S -0.00276 -0.06791 -0.10966 -0.00049 -0.00336 36 15 H 1S -0.00263 -0.03859 -0.11099 0.00021 0.00326 37 16 C 1S 0.00012 0.14777 -0.13335 -0.01458 -0.01617 38 1PX 0.00533 0.02834 0.10866 0.00319 0.00088 39 1PY 0.00058 0.60255 0.09775 -0.00713 -0.01901 40 1PZ 0.00448 0.10824 0.40904 0.01349 0.01146 41 17 H 1S -0.00277 0.06794 -0.10959 0.00047 0.00335 42 18 H 1S -0.00262 0.03867 -0.11099 -0.00022 -0.00324 43 19 O 1S -0.02538 -0.00023 0.00244 0.02543 -0.02590 44 1PX 0.32079 -0.00210 -0.00716 -0.28747 0.16766 45 1PY -0.14902 -0.00094 0.00007 -0.02087 -0.09294 46 1PZ 0.23271 0.00212 0.00147 -0.23113 0.11909 47 20 O 1S -0.02539 0.00023 0.00245 -0.02543 0.02590 48 1PX 0.32081 0.00210 -0.00722 0.28747 -0.16766 49 1PY 0.14883 -0.00094 -0.00007 -0.02103 -0.09283 50 1PZ 0.23281 -0.00212 0.00143 0.23112 -0.11914 51 21 C 1S -0.25705 0.00000 0.03047 0.00000 0.00000 52 1PX 0.34783 0.00000 0.00257 0.00004 -0.00001 53 1PY -0.00012 0.00207 -0.00005 0.36519 -0.25726 54 1PZ 0.27891 0.00000 0.02426 0.00010 -0.00006 55 22 H 1S -0.08988 0.00000 -0.01692 0.00000 -0.00001 56 23 H 1S -0.06630 0.00000 -0.03552 0.00000 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.02213 -0.08069 0.09325 0.01055 -0.16808 2 1PX -0.00869 -0.09451 -0.14008 0.00815 -0.26111 3 1PY 0.01269 -0.13663 0.53669 -0.00559 0.11106 4 1PZ -0.01064 -0.03764 -0.07852 0.00407 -0.25803 5 2 C 1S 0.03129 -0.17595 0.02100 -0.01076 0.30877 6 1PX 0.00444 -0.11509 -0.19565 -0.00408 -0.18060 7 1PY 0.03632 -0.13544 0.15539 -0.01696 0.21222 8 1PZ 0.01735 -0.32026 -0.19966 0.00334 -0.11314 9 3 C 1S 0.03141 0.17598 -0.02108 -0.01073 0.30875 10 1PX 0.00449 0.11498 0.19575 -0.00414 -0.18066 11 1PY -0.03644 -0.13567 0.15526 0.01689 -0.21201 12 1PZ 0.01756 0.32010 0.19975 0.00330 -0.11331 13 4 C 1S -0.02207 0.08067 -0.09320 0.01059 -0.16813 14 1PX -0.00863 0.09439 0.14032 0.00811 -0.26115 15 1PY -0.01279 -0.13670 0.53662 0.00537 -0.11065 16 1PZ -0.01063 0.03751 0.07888 0.00405 -0.25810 17 5 H 1S 0.01494 -0.10619 0.07529 -0.00476 -0.13719 18 6 H 1S 0.01501 0.10613 -0.07527 -0.00472 -0.13725 19 7 C 1S 0.00511 0.02529 -0.00154 0.00372 0.02888 20 1PX 0.04781 -0.01223 0.01992 0.00604 0.00730 21 1PY -0.01031 0.02853 -0.01495 -0.00472 -0.02629 22 1PZ 0.04069 0.01970 0.01709 0.02321 -0.03454 23 8 H 1S 0.03386 -0.00191 0.00466 0.01224 -0.05924 24 9 C 1S 0.00507 -0.02531 0.00154 0.00372 0.02888 25 1PX 0.04783 0.01220 -0.01992 0.00605 0.00733 26 1PY 0.01032 0.02851 -0.01494 0.00472 0.02630 27 1PZ 0.04070 -0.01972 -0.01709 0.02322 -0.03453 28 10 H 1S 0.03388 0.00191 -0.00465 0.01224 -0.05924 29 11 H 1S 0.01038 -0.00200 -0.16731 -0.00728 -0.02039 30 12 H 1S 0.01038 0.00198 0.16731 -0.00734 -0.02033 31 13 C 1S -0.05760 -0.27263 0.03015 0.01626 -0.05815 32 1PX -0.09066 0.09629 0.06507 0.05163 -0.14000 33 1PY -0.03128 0.15970 -0.14993 0.00954 -0.02735 34 1PZ 0.03429 0.41114 0.08423 -0.01295 0.14292 35 14 H 1S 0.10003 -0.05180 -0.06771 -0.05457 0.17874 36 15 H 1S -0.04357 -0.07212 0.01848 0.03376 -0.15623 37 16 C 1S -0.05739 0.27268 -0.03014 0.01629 -0.05824 38 1PX -0.09070 -0.09638 -0.06507 0.05163 -0.13993 39 1PY 0.03141 0.15995 -0.14988 -0.00948 0.02719 40 1PZ 0.03404 -0.41105 -0.08439 -0.01298 0.14304 41 17 H 1S 0.10006 0.05183 0.06766 -0.05459 0.17872 42 18 H 1S -0.04351 0.07207 -0.01840 0.03377 -0.15622 43 19 O 1S -0.03143 0.00024 0.00371 -0.00744 0.00261 44 1PX 0.04988 -0.00676 -0.01447 0.06629 0.00180 45 1PY 0.00661 -0.00506 0.00134 0.00130 -0.00425 46 1PZ 0.05714 0.00272 -0.00996 -0.04643 -0.00232 47 20 O 1S -0.03143 -0.00022 -0.00371 -0.00744 0.00261 48 1PX 0.04987 0.00671 0.01450 0.06629 0.00180 49 1PY -0.00666 -0.00505 0.00133 -0.00128 0.00426 50 1PZ 0.05713 -0.00277 0.00994 -0.04643 -0.00233 51 21 C 1S -0.48801 0.00019 -0.00004 -0.11374 0.05441 52 1PX -0.20077 0.00009 -0.00009 -0.48001 -0.00355 53 1PY 0.00011 0.00187 0.01686 -0.00008 -0.00002 54 1PZ -0.33581 0.00011 0.00007 0.44855 0.08367 55 22 H 1S 0.40689 -0.00018 0.00012 0.61684 -0.00831 56 23 H 1S 0.60035 -0.00022 -0.00004 -0.37966 -0.12487 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.04253 -0.04749 0.05177 0.41144 -0.17390 2 1PX -0.12526 -0.01527 0.02697 0.12983 0.04910 3 1PY 0.03203 0.02179 -0.00567 0.04704 0.09450 4 1PZ -0.14396 0.00548 0.02691 0.08503 0.05065 5 2 C 1S 0.17499 -0.02299 -0.06706 -0.33510 -0.16750 6 1PX -0.11653 -0.00412 0.02395 0.12706 -0.11204 7 1PY 0.05906 0.10412 0.02186 0.00542 0.31627 8 1PZ -0.00173 -0.01716 0.02747 0.12874 -0.00098 9 3 C 1S 0.17503 -0.02312 0.06708 0.33510 -0.16751 10 1PX -0.11655 -0.00413 -0.02393 -0.12700 -0.11214 11 1PY -0.05900 -0.10414 0.02181 0.00558 -0.31622 12 1PZ -0.00175 -0.01720 -0.02746 -0.12875 -0.00112 13 4 C 1S -0.04250 -0.04741 -0.05181 -0.41139 -0.17386 14 1PX -0.12526 -0.01524 -0.02699 -0.12981 0.04905 15 1PY -0.03197 -0.02173 -0.00566 0.04717 -0.09449 16 1PZ -0.14396 0.00549 -0.02691 -0.08499 0.05058 17 5 H 1S -0.11817 0.03733 -0.01896 -0.18673 0.22852 18 6 H 1S -0.11815 0.03727 0.01898 0.18668 0.22845 19 7 C 1S -0.03059 -0.29936 -0.11921 0.02609 0.05789 20 1PX 0.01383 0.04555 0.09090 -0.03658 -0.01148 21 1PY 0.02696 0.27527 0.34089 -0.06160 -0.06124 22 1PZ 0.01912 0.18586 0.31145 -0.03640 -0.03988 23 8 H 1S 0.05939 0.50080 0.49280 -0.08524 -0.10784 24 9 C 1S -0.03060 -0.29953 0.11889 -0.02614 0.05795 25 1PX 0.01382 0.04551 -0.09074 0.03658 -0.01149 26 1PY -0.02698 -0.27567 0.34077 -0.06166 0.06126 27 1PZ 0.01913 0.18608 -0.31109 0.03639 -0.03987 28 10 H 1S 0.05943 0.50131 -0.49226 0.08531 -0.10791 29 11 H 1S -0.06442 0.10247 -0.05967 -0.25948 0.41762 30 12 H 1S -0.06438 0.10236 0.05971 0.25945 0.41760 31 13 C 1S -0.06151 -0.02223 -0.00191 -0.08801 -0.12986 32 1PX 0.38359 -0.04429 -0.01783 -0.08845 0.04477 33 1PY -0.03419 -0.00034 -0.01900 -0.01886 -0.04124 34 1PZ -0.05091 0.01761 0.00395 0.06446 -0.09300 35 14 H 1S -0.30656 0.05262 0.02904 0.14675 0.08203 36 15 H 1S 0.35511 -0.02564 -0.00716 -0.03094 0.17551 37 16 C 1S -0.06149 -0.02225 0.00190 0.08801 -0.12990 38 1PX 0.38354 -0.04428 0.01780 0.08842 0.04524 39 1PY 0.03414 0.00036 -0.01900 -0.01883 0.04127 40 1PZ -0.05102 0.01765 -0.00392 -0.06449 -0.09317 41 17 H 1S -0.30654 0.05264 -0.02901 -0.14675 0.08166 42 18 H 1S 0.35507 -0.02563 0.00713 0.03093 0.17596 43 19 O 1S -0.00321 -0.00213 0.02447 -0.00471 0.00109 44 1PX -0.01074 -0.05549 -0.00732 -0.00394 0.01493 45 1PY 0.01182 0.04694 -0.05370 0.01103 -0.01363 46 1PZ 0.01087 -0.06297 0.02682 -0.00334 0.00599 47 20 O 1S -0.00320 -0.00211 -0.02447 0.00471 0.00109 48 1PX -0.01074 -0.05550 0.00725 0.00393 0.01492 49 1PY -0.01182 -0.04685 -0.05374 0.01101 0.01362 50 1PZ 0.01087 -0.06294 -0.02691 0.00335 0.00600 51 21 C 1S -0.04663 0.07710 0.00004 0.00001 0.00081 52 1PX 0.00432 -0.02592 -0.00002 0.00000 0.01176 53 1PY 0.00003 0.00004 -0.05828 0.01137 -0.00002 54 1PZ -0.09269 -0.00557 -0.00003 0.00000 0.02576 55 22 H 1S 0.00035 -0.02404 -0.00001 0.00000 -0.00366 56 23 H 1S 0.13185 -0.04749 -0.00001 0.00000 -0.03073 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.04165 -0.20595 0.31070 -0.03028 -0.08654 2 1PX 0.00139 0.08899 -0.15965 -0.15233 -0.20051 3 1PY -0.09051 0.17993 0.10878 -0.02339 -0.25327 4 1PZ 0.01828 0.10961 -0.19188 -0.14816 -0.24507 5 2 C 1S -0.09370 0.18453 0.18519 0.09364 0.00773 6 1PX 0.07718 -0.02568 0.05269 -0.08327 -0.07863 7 1PY 0.05246 -0.20402 -0.20875 0.04577 0.32544 8 1PZ 0.00140 -0.03761 0.03984 -0.08562 0.03277 9 3 C 1S 0.09353 0.18466 -0.18505 -0.09365 -0.00773 10 1PX -0.07728 -0.02553 -0.05282 0.08337 0.07882 11 1PY 0.05216 0.20418 -0.20861 0.04569 0.32545 12 1PZ -0.00142 -0.03748 -0.03993 0.08578 -0.03256 13 4 C 1S -0.04188 -0.20572 -0.31085 0.03044 0.08657 14 1PX -0.00137 0.08878 0.15974 0.15230 0.20043 15 1PY -0.09063 -0.18008 0.10849 -0.02340 -0.25345 16 1PZ -0.01826 0.10935 0.19200 0.14808 0.24493 17 5 H 1S -0.06334 0.33022 -0.35426 -0.14246 -0.27478 18 6 H 1S 0.06365 0.32993 0.35448 0.14225 0.27476 19 7 C 1S -0.00290 -0.01427 -0.00690 0.00474 -0.00406 20 1PX 0.00101 0.00287 0.01419 0.01212 -0.00100 21 1PY 0.00075 0.01271 0.02186 0.00369 -0.01158 22 1PZ -0.00157 0.00164 0.00438 0.00305 -0.00904 23 8 H 1S -0.00180 0.01984 0.02896 0.00348 -0.00983 24 9 C 1S 0.00295 -0.01430 0.00691 -0.00474 0.00404 25 1PX -0.00102 0.00289 -0.01420 -0.01213 0.00100 26 1PY 0.00080 -0.01273 0.02186 0.00369 -0.01160 27 1PZ 0.00154 0.00165 -0.00438 -0.00306 0.00904 28 10 H 1S 0.00172 0.01989 -0.02897 -0.00347 0.00987 29 11 H 1S -0.10269 -0.30103 0.29243 0.01150 -0.25928 30 12 H 1S 0.10312 -0.30083 -0.29260 -0.01149 0.25925 31 13 C 1S -0.07012 -0.17830 0.07961 -0.34692 0.20287 32 1PX 0.43292 -0.02848 0.05009 -0.12570 -0.04765 33 1PY -0.01648 -0.11683 0.09668 -0.06361 -0.05399 34 1PZ -0.14259 -0.10109 -0.01071 -0.21323 0.00603 35 14 H 1S -0.28213 0.19461 -0.11899 0.37984 -0.07837 36 15 H 1S 0.40627 0.17550 -0.04252 0.27857 -0.13877 37 16 C 1S 0.06998 -0.17822 -0.07984 0.34670 -0.20293 38 1PX -0.43290 -0.02839 -0.05007 0.12568 0.04759 39 1PY -0.01646 0.11683 0.09682 -0.06364 -0.05396 40 1PZ 0.14256 -0.10102 0.01068 0.21312 -0.00608 41 17 H 1S 0.28228 0.19446 0.11921 -0.37963 0.07846 42 18 H 1S -0.40612 0.17549 0.04275 -0.27843 0.13879 43 19 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00030 44 1PX -0.00270 -0.00202 0.00145 0.00702 -0.00114 45 1PY 0.00379 0.00068 -0.00270 -0.00712 0.00350 46 1PZ 0.00369 -0.00978 0.00165 -0.01180 0.00204 47 20 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00030 48 1PX 0.00272 -0.00202 -0.00144 -0.00702 0.00114 49 1PY 0.00380 -0.00067 -0.00269 -0.00713 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 0.01179 -0.00205 51 21 C 1S 0.00000 0.02495 0.00001 0.00002 0.00000 52 1PX 0.00001 0.00725 0.00001 0.00000 0.00000 53 1PY 0.00717 0.00000 -0.00113 -0.01216 0.00395 54 1PZ 0.00001 0.02459 0.00001 0.00001 0.00000 55 22 H 1S 0.00000 -0.01281 -0.00001 -0.00001 0.00000 56 23 H 1S -0.00002 -0.05198 -0.00003 -0.00004 -0.00001 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21730 2 1PX 0.02914 3 1PY 0.17136 4 1PZ 0.06986 5 2 C 1S 0.02707 6 1PX -0.12056 7 1PY -0.00246 8 1PZ -0.17847 9 3 C 1S 0.02698 10 1PX -0.12048 11 1PY 0.00265 12 1PZ -0.17842 13 4 C 1S -0.21735 14 1PX 0.02924 15 1PY -0.17143 16 1PZ 0.06996 17 5 H 1S 0.26481 18 6 H 1S 0.26504 19 7 C 1S 0.00727 20 1PX 0.00838 21 1PY -0.00431 22 1PZ 0.00741 23 8 H 1S -0.00403 24 9 C 1S 0.00726 25 1PX 0.00837 26 1PY 0.00430 27 1PZ 0.00742 28 10 H 1S -0.00402 29 11 H 1S -0.01466 30 12 H 1S -0.01467 31 13 C 1S 0.31620 32 1PX 0.06467 33 1PY 0.18798 34 1PZ 0.08950 35 14 H 1S -0.30352 36 15 H 1S -0.23665 37 16 C 1S 0.31640 38 1PX 0.06478 39 1PY -0.18810 40 1PZ 0.08950 41 17 H 1S -0.30377 42 18 H 1S -0.23680 43 19 O 1S -0.00268 44 1PX -0.00288 45 1PY 0.00666 46 1PZ 0.01517 47 20 O 1S -0.00268 48 1PX -0.00289 49 1PY -0.00667 50 1PZ 0.01518 51 21 C 1S -0.02696 52 1PX -0.01301 53 1PY 0.00001 54 1PZ -0.03741 55 22 H 1S 0.01445 56 23 H 1S 0.07145 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX -0.04832 1.02336 3 1PY -0.03875 0.02677 1.00408 4 1PZ -0.03297 -0.00957 0.01637 1.07075 5 2 C 1S 0.29511 0.37189 -0.22007 0.25781 1.12205 6 1PX -0.34396 0.13068 0.30454 -0.62464 0.02738 7 1PY 0.23403 0.33903 -0.04055 0.10236 -0.05339 8 1PZ -0.26477 -0.51612 0.16712 0.09004 -0.00848 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00485 -0.03743 10 1PX 0.00388 -0.00793 0.02123 0.03310 -0.03738 11 1PY 0.00607 -0.01197 0.00812 -0.01241 0.03311 12 1PZ -0.00256 0.01448 0.00675 -0.01369 0.01589 13 4 C 1S 0.28542 -0.02241 0.48680 0.02340 0.00142 14 1PX -0.02258 0.37326 -0.02453 -0.25375 -0.00026 15 1PY -0.48681 0.02430 -0.64926 -0.00750 0.00290 16 1PZ 0.02311 -0.25372 0.00704 0.33126 -0.00484 17 5 H 1S 0.57342 -0.42929 -0.39952 -0.53929 -0.02059 18 6 H 1S -0.01553 0.00487 -0.01930 -0.00405 0.03787 19 7 C 1S -0.00878 -0.01217 0.00135 0.00839 0.02826 20 1PX -0.00209 -0.01335 0.00047 0.01362 -0.10316 21 1PY 0.00666 0.02097 0.00158 -0.01290 -0.02273 22 1PZ -0.00464 0.00553 -0.00053 -0.02059 0.09723 23 8 H 1S 0.00218 -0.03704 -0.00786 0.03170 -0.00255 24 9 C 1S -0.00698 -0.05391 -0.00764 0.04426 -0.00494 25 1PX 0.01119 0.15568 0.01677 -0.12990 0.01442 26 1PY -0.00157 -0.03156 -0.00529 0.02764 -0.00182 27 1PZ -0.01046 -0.14879 -0.01994 0.12502 -0.01651 28 10 H 1S 0.00089 0.01572 0.00222 -0.01509 0.01300 29 11 H 1S 0.04534 -0.00313 0.06535 0.00573 0.01632 30 12 H 1S -0.01937 -0.02774 0.00939 -0.00572 0.56744 31 13 C 1S -0.02067 -0.00075 -0.00942 -0.01632 0.00229 32 1PX 0.00381 -0.01312 0.00174 0.01039 0.00481 33 1PY 0.01016 0.04405 -0.00830 -0.01894 0.00146 34 1PZ 0.01844 -0.02927 0.01934 0.03146 0.00191 35 14 H 1S 0.00509 0.00064 0.00214 0.00025 0.02401 36 15 H 1S 0.00465 -0.00351 0.00170 0.00866 0.01362 37 16 C 1S -0.00116 -0.00311 -0.00234 -0.01369 0.22988 38 1PX 0.01311 -0.01249 -0.01636 0.02972 -0.11861 39 1PY -0.00123 0.00311 0.00458 0.01468 -0.15975 40 1PZ 0.00670 0.05210 -0.00438 -0.00758 -0.44249 41 17 H 1S 0.03663 0.00489 -0.02870 0.05461 -0.00543 42 18 H 1S 0.00195 0.06642 0.00548 -0.05363 -0.00337 43 19 O 1S -0.00017 0.00318 0.00117 -0.00368 0.00075 44 1PX -0.00493 -0.05578 -0.00662 0.04616 -0.00475 45 1PY -0.00121 -0.00864 -0.00162 0.00746 -0.00137 46 1PZ 0.00052 0.04974 0.00469 -0.04289 -0.00091 47 20 O 1S 0.00434 0.00422 -0.00182 0.00187 -0.00261 48 1PX -0.00960 0.01413 0.00544 -0.02469 0.02810 49 1PY 0.00458 0.00214 -0.00299 0.00376 0.00071 50 1PZ -0.00306 -0.01084 0.00115 0.00872 -0.02868 51 21 C 1S -0.00174 -0.00758 0.00074 0.00390 0.00191 52 1PX 0.00196 0.00839 -0.00044 -0.00497 -0.00232 53 1PY 0.00347 -0.00164 -0.00264 0.00698 -0.00321 54 1PZ 0.00052 0.00895 0.00053 -0.00737 -0.00205 55 22 H 1S 0.00226 0.00786 -0.00005 -0.00399 -0.00319 56 23 H 1S 0.00034 -0.00520 -0.00102 0.00494 0.00266 6 7 8 9 10 6 1PX 0.94921 7 1PY -0.01401 1.04517 8 1PZ 0.00950 0.00916 0.96441 9 3 C 1S -0.03738 -0.03310 0.01587 1.12204 10 1PX -0.21321 -0.07487 0.12313 0.02737 0.94916 11 1PY 0.07492 0.03496 -0.04530 0.05339 0.01405 12 1PZ 0.12317 0.04532 -0.12706 -0.00842 0.00954 13 4 C 1S 0.00388 -0.00607 -0.00256 0.29511 -0.34406 14 1PX -0.00795 0.01197 0.01450 0.37195 0.13043 15 1PY -0.02125 0.00813 -0.00675 0.21978 -0.30424 16 1PZ 0.03311 0.01240 -0.01370 0.25796 -0.62482 17 5 H 1S 0.00937 -0.01513 0.01076 0.03788 -0.06153 18 6 H 1S -0.06153 0.02115 -0.02203 -0.02059 0.00937 19 7 C 1S 0.12783 0.05799 -0.07251 -0.00494 -0.00386 20 1PX -0.30568 -0.13212 0.20622 0.01442 -0.00521 21 1PY -0.08398 -0.01966 0.04762 0.00183 -0.01621 22 1PZ 0.28099 0.09984 -0.15715 -0.01652 -0.01289 23 8 H 1S -0.00780 -0.00832 -0.00334 0.01300 0.04386 24 9 C 1S -0.00386 -0.00752 0.00192 0.02828 0.12787 25 1PX -0.00519 -0.00720 0.00488 -0.10317 -0.30566 26 1PY 0.01622 0.01069 -0.01219 0.02270 0.08390 27 1PZ -0.01290 -0.00107 0.00681 0.09726 0.28101 28 10 H 1S 0.04387 0.01865 -0.02667 -0.00257 -0.00781 29 11 H 1S 0.01374 0.01227 -0.00620 0.56744 0.11270 30 12 H 1S 0.11234 -0.79220 -0.06956 0.01632 0.01375 31 13 C 1S 0.00074 -0.00639 0.00161 0.22988 0.12789 32 1PX 0.01766 0.00324 -0.00898 -0.11850 0.06895 33 1PY -0.00632 0.01293 0.02282 0.16005 0.05161 34 1PZ -0.01005 -0.01534 0.01813 -0.44241 -0.23503 35 14 H 1S 0.02091 0.01945 0.02005 -0.00544 0.01535 36 15 H 1S -0.02254 0.00063 0.05126 -0.00337 -0.03832 37 16 C 1S 0.12800 0.19595 0.35823 0.00229 0.00075 38 1PX 0.06887 -0.06791 -0.19577 0.00480 0.01766 39 1PY -0.05152 -0.01985 -0.26352 -0.00146 0.00634 40 1PZ -0.23522 -0.31004 -0.51508 0.00191 -0.01005 41 17 H 1S 0.01535 -0.00245 -0.00422 0.02400 0.02091 42 18 H 1S -0.03831 -0.01367 0.02065 0.01364 -0.02254 43 19 O 1S 0.00381 0.00148 -0.00227 -0.00261 -0.00407 44 1PX -0.01080 -0.00626 0.00981 0.02810 0.06427 45 1PY -0.00906 -0.00510 0.00620 -0.00070 0.00813 46 1PZ -0.01455 -0.00884 0.00922 -0.02868 -0.07943 47 20 O 1S -0.00407 0.00315 -0.00265 0.00075 0.00381 48 1PX 0.06430 0.02179 -0.03693 -0.00474 -0.01078 49 1PY -0.00810 -0.00003 -0.00445 0.00137 0.00907 50 1PZ -0.07947 -0.03380 0.05581 -0.00091 -0.01456 51 21 C 1S 0.01022 0.00351 -0.00523 0.00191 0.01023 52 1PX -0.01027 -0.00321 0.00503 -0.00232 -0.01027 53 1PY -0.01314 -0.00147 0.00334 0.00322 0.01316 54 1PZ -0.01095 -0.00280 0.00577 -0.00205 -0.01095 55 22 H 1S -0.00999 -0.00285 0.00586 -0.00319 -0.00999 56 23 H 1S 0.01061 0.00516 -0.00842 0.00266 0.01061 11 12 13 14 15 11 1PY 1.04517 12 1PZ -0.00912 0.96437 13 4 C 1S -0.23373 -0.26491 1.10313 14 1PX -0.33882 -0.51635 -0.04831 1.02340 15 1PY -0.04014 -0.16701 0.03878 -0.02677 1.00413 16 1PZ -0.10216 0.08983 -0.03296 -0.00963 -0.01641 17 5 H 1S -0.02111 -0.02205 -0.01553 0.00488 0.01930 18 6 H 1S 0.01512 0.01077 0.57343 -0.42913 0.39998 19 7 C 1S 0.00752 0.00193 -0.00698 -0.05391 0.00764 20 1PX 0.00722 0.00490 0.01119 0.15573 -0.01675 21 1PY 0.01069 0.01220 0.00157 0.03160 -0.00529 22 1PZ 0.00106 0.00682 -0.01045 -0.14884 0.01992 23 8 H 1S -0.01865 -0.02667 0.00089 0.01572 -0.00222 24 9 C 1S -0.05802 -0.07258 -0.00879 -0.01218 -0.00134 25 1PX 0.13214 0.20631 -0.00209 -0.01335 -0.00048 26 1PY -0.01963 -0.04761 -0.00666 -0.02097 0.00158 27 1PZ -0.09987 -0.15722 -0.00464 0.00550 0.00054 28 10 H 1S 0.00832 -0.00331 0.00218 -0.03706 0.00786 29 11 H 1S 0.79219 -0.06913 -0.01937 -0.02773 -0.00939 30 12 H 1S -0.01227 -0.00621 0.04534 -0.00317 -0.06535 31 13 C 1S -0.19620 0.35813 -0.00117 -0.00310 0.00235 32 1PX 0.06794 -0.19555 0.01311 -0.01249 0.01635 33 1PY -0.02022 0.26388 0.00122 -0.00313 0.00458 34 1PZ 0.31043 -0.51479 0.00670 0.05208 0.00437 35 14 H 1S 0.00245 -0.00421 0.03664 0.00492 0.02867 36 15 H 1S 0.01368 0.02066 0.00194 0.06640 -0.00548 37 16 C 1S 0.00639 0.00161 -0.02067 -0.00075 0.00944 38 1PX -0.00324 -0.00899 0.00382 -0.01313 -0.00175 39 1PY 0.01293 -0.02282 -0.01016 -0.04404 -0.00827 40 1PZ 0.01534 0.01813 0.01843 -0.02931 -0.01935 41 17 H 1S -0.01947 0.02002 0.00509 0.00065 -0.00214 42 18 H 1S -0.00065 0.05128 0.00465 -0.00351 -0.00171 43 19 O 1S -0.00315 -0.00265 0.00434 0.00422 0.00182 44 1PX -0.02178 -0.03693 -0.00961 0.01413 -0.00544 45 1PY -0.00005 0.00442 -0.00458 -0.00214 -0.00299 46 1PZ 0.03379 0.05582 -0.00306 -0.01085 -0.00115 47 20 O 1S -0.00149 -0.00227 -0.00017 0.00318 -0.00117 48 1PX 0.00625 0.00980 -0.00493 -0.05580 0.00662 49 1PY -0.00511 -0.00621 0.00121 0.00863 -0.00162 50 1PZ 0.00885 0.00923 0.00052 0.04977 -0.00469 51 21 C 1S -0.00351 -0.00524 -0.00174 -0.00759 -0.00074 52 1PX 0.00322 0.00503 0.00196 0.00839 0.00044 53 1PY -0.00147 -0.00335 -0.00347 0.00163 -0.00264 54 1PZ 0.00280 0.00577 0.00051 0.00894 -0.00053 55 22 H 1S 0.00285 0.00586 0.00226 0.00786 0.00005 56 23 H 1S -0.00516 -0.00843 0.00034 -0.00521 0.00102 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S -0.00403 0.85787 18 6 H 1S -0.53907 -0.01407 0.85786 19 7 C 1S 0.04427 0.00695 0.00332 1.13191 20 1PX -0.12995 -0.02074 -0.00636 -0.11101 0.90475 21 1PY -0.02768 -0.00250 0.00044 -0.02420 0.08909 22 1PZ 0.12507 0.01830 0.00322 -0.08047 -0.12013 23 8 H 1S -0.01509 0.00612 0.00375 0.61663 -0.19824 24 9 C 1S 0.00839 0.00332 0.00695 0.32751 -0.07616 25 1PX 0.01362 -0.00636 -0.02074 -0.07621 0.43208 26 1PY 0.01291 -0.00044 0.00250 -0.48903 -0.03167 27 1PZ -0.02057 0.00322 0.01830 0.05380 -0.26092 28 10 H 1S 0.03171 0.00375 0.00612 -0.04414 0.00491 29 11 H 1S -0.00573 -0.01271 -0.01365 0.00775 0.01191 30 12 H 1S 0.00570 -0.01365 -0.01271 -0.00365 0.00917 31 13 C 1S -0.01370 0.00816 0.03884 -0.01114 0.02328 32 1PX 0.02972 0.00080 -0.01763 0.00253 -0.00722 33 1PY -0.01468 -0.00361 0.02187 0.00280 -0.00835 34 1PZ -0.00757 -0.00668 -0.06698 0.01213 -0.03738 35 14 H 1S 0.05461 0.00792 -0.00875 0.00261 -0.00178 36 15 H 1S -0.05363 0.00061 -0.00054 0.00512 -0.01080 37 16 C 1S -0.01631 0.03884 0.00816 -0.00142 0.00777 38 1PX 0.01040 -0.01765 0.00080 -0.00716 0.02717 39 1PY 0.01893 -0.02182 0.00362 -0.00161 0.00073 40 1PZ 0.03146 -0.06699 -0.00667 -0.00403 -0.01305 41 17 H 1S 0.00024 -0.00875 0.00792 -0.00347 0.02839 42 18 H 1S 0.00866 -0.00055 0.00061 0.01718 -0.04755 43 19 O 1S 0.00187 0.00068 -0.00014 0.01730 -0.02825 44 1PX -0.02471 -0.00020 0.00453 0.01367 -0.11772 45 1PY -0.00377 -0.00045 0.00037 0.06932 0.01208 46 1PZ 0.00873 -0.00185 -0.00571 -0.02907 0.06668 47 20 O 1S -0.00368 -0.00014 0.00067 0.08770 0.22707 48 1PX 0.04618 0.00453 -0.00020 -0.32830 -0.32201 49 1PY -0.00744 -0.00037 0.00045 0.16238 0.27090 50 1PZ -0.04292 -0.00571 -0.00185 -0.20582 -0.43371 51 21 C 1S 0.00390 0.00062 0.00062 0.02066 0.02162 52 1PX -0.00497 -0.00045 -0.00045 -0.00151 0.01415 53 1PY -0.00697 -0.00125 0.00125 -0.04164 0.04741 54 1PZ -0.00737 -0.00037 -0.00037 -0.00457 0.01913 55 22 H 1S -0.00399 -0.00077 -0.00077 0.02860 0.04287 56 23 H 1S 0.00494 0.00087 0.00087 0.02509 0.03184 21 22 23 24 25 21 1PY 0.97690 22 1PZ 0.05752 0.97951 23 8 H 1S -0.50293 -0.51579 0.82326 24 9 C 1S 0.48899 0.05411 -0.04414 1.13191 25 1PX 0.03162 -0.26091 0.00489 -0.11103 0.90474 26 1PY -0.61496 0.08215 0.02910 0.02427 -0.08902 27 1PZ -0.08264 0.38893 -0.03921 -0.08043 -0.12021 28 10 H 1S -0.02907 -0.03925 0.01554 0.61662 -0.19806 29 11 H 1S 0.01313 -0.00989 -0.00175 -0.00363 0.00915 30 12 H 1S -0.00414 0.00257 0.01055 0.00775 0.01189 31 13 C 1S 0.00298 -0.02214 0.00568 -0.00142 0.00777 32 1PX 0.00156 0.00733 -0.00183 -0.00716 0.02716 33 1PY -0.00275 0.00171 -0.00164 0.00162 -0.00072 34 1PZ -0.00717 0.03184 -0.00434 -0.00402 -0.01306 35 14 H 1S 0.00237 0.00348 -0.00209 -0.00347 0.02838 36 15 H 1S -0.00233 0.00880 0.00381 0.01718 -0.04756 37 16 C 1S -0.00003 -0.00079 -0.00004 -0.01115 0.02329 38 1PX 0.00535 -0.00661 -0.00163 0.00254 -0.00722 39 1PY 0.00444 0.00132 -0.00108 -0.00281 0.00839 40 1PZ -0.00080 0.00005 0.00179 0.01212 -0.03737 41 17 H 1S 0.00223 -0.01369 0.00657 0.00260 -0.00177 42 18 H 1S -0.00802 0.03817 -0.00156 0.00512 -0.01080 43 19 O 1S 0.03361 -0.02518 0.02250 0.08770 0.22709 44 1PX 0.02164 0.06198 -0.05538 -0.32832 -0.32212 45 1PY 0.03911 0.02164 -0.04225 -0.16221 -0.27062 46 1PZ 0.05434 -0.11445 -0.01228 -0.20591 -0.43386 47 20 O 1S -0.09784 0.17647 -0.00951 0.01730 -0.02826 48 1PX 0.23356 -0.45393 0.00490 0.01367 -0.11773 49 1PY 0.02719 0.20098 -0.04045 -0.06931 -0.01210 50 1PZ 0.14036 -0.10504 0.02735 -0.02912 0.06668 51 21 C 1S -0.05152 0.03385 0.04573 0.02066 0.02163 52 1PX 0.02559 0.00024 -0.04743 -0.00151 0.01413 53 1PY -0.01978 0.05642 -0.07366 0.04165 -0.04744 54 1PZ 0.02517 -0.01088 -0.03652 -0.00455 0.01910 55 22 H 1S -0.00942 0.02796 0.00122 0.02860 0.04288 56 23 H 1S -0.00864 0.02728 -0.00598 0.02509 0.03183 26 27 28 29 30 26 1PY 0.97699 27 1PZ -0.05749 0.97946 28 10 H 1S 0.50322 -0.51559 0.82327 29 11 H 1S 0.00416 0.00260 0.01055 0.87017 30 12 H 1S -0.01312 -0.00987 -0.00176 0.00758 0.87018 31 13 C 1S 0.00003 -0.00079 -0.00003 -0.02141 0.03418 32 1PX -0.00535 -0.00661 -0.00163 0.00547 -0.00206 33 1PY 0.00444 -0.00131 0.00108 -0.00491 -0.06295 34 1PZ 0.00081 0.00006 0.00178 0.02920 -0.00353 35 14 H 1S -0.00223 -0.01369 0.00657 -0.00557 -0.00726 36 15 H 1S 0.00802 0.03817 -0.00156 0.00527 -0.00390 37 16 C 1S -0.00298 -0.02215 0.00568 0.03418 -0.02141 38 1PX -0.00157 0.00734 -0.00184 -0.00205 0.00547 39 1PY -0.00276 -0.00174 0.00165 0.06295 0.00488 40 1PZ 0.00716 0.03184 -0.00434 -0.00349 0.02920 41 17 H 1S -0.00238 0.00347 -0.00209 -0.00725 -0.00556 42 18 H 1S 0.00232 0.00881 0.00381 -0.00391 0.00526 43 19 O 1S 0.09770 0.17652 -0.00951 -0.00007 0.00005 44 1PX -0.23324 -0.45407 0.00490 -0.00029 -0.00124 45 1PY 0.02747 -0.20083 0.04043 0.00325 0.00146 46 1PZ -0.14022 -0.10527 0.02738 0.00511 0.00651 47 20 O 1S -0.03359 -0.02520 0.02250 0.00005 -0.00007 48 1PX -0.02165 0.06195 -0.05538 -0.00125 -0.00030 49 1PY 0.03917 -0.02156 0.04226 -0.00146 -0.00324 50 1PZ -0.05427 -0.11450 -0.01224 0.00651 0.00512 51 21 C 1S 0.05149 0.03388 0.04572 -0.00056 -0.00056 52 1PX -0.02559 0.00022 -0.04741 0.00068 0.00068 53 1PY -0.01971 -0.05641 0.07368 0.00131 -0.00130 54 1PZ -0.02518 -0.01093 -0.03648 0.00141 0.00141 55 22 H 1S 0.00940 0.02796 0.00122 0.00040 0.00040 56 23 H 1S 0.00862 0.02729 -0.00598 -0.00090 -0.00090 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.01596 1.14046 33 1PY 0.02324 0.01133 0.99971 34 1PZ 0.04288 -0.02553 0.02741 1.03231 35 14 H 1S 0.50772 0.76616 0.27666 0.21046 0.85746 36 15 H 1S 0.50597 -0.56714 0.25909 0.56179 0.01942 37 16 C 1S 0.20129 -0.00469 -0.43894 -0.02471 -0.00657 38 1PX -0.00462 0.06480 0.00138 0.00805 -0.00728 39 1PY 0.43896 -0.00150 -0.74527 -0.01345 -0.00897 40 1PZ -0.02442 0.00805 0.01291 0.08796 0.00710 41 17 H 1S -0.00657 -0.00729 0.00897 0.00710 -0.02546 42 18 H 1S -0.00504 0.01063 0.00339 0.00073 0.04153 43 19 O 1S -0.00725 -0.00938 -0.00300 0.00084 0.00301 44 1PX 0.01555 0.00532 0.00612 -0.00131 -0.01908 45 1PY 0.00574 0.00645 0.00331 -0.00430 0.00844 46 1PZ -0.01090 -0.00603 -0.00667 -0.01158 0.03152 47 20 O 1S 0.00040 -0.00049 0.00040 -0.00050 0.00052 48 1PX -0.00596 0.00484 0.00035 0.01136 0.00190 49 1PY -0.00023 -0.00174 0.00130 -0.00188 -0.00084 50 1PZ 0.00980 0.00230 -0.00197 -0.01322 0.00093 51 21 C 1S -0.00963 -0.01288 -0.00304 -0.00322 0.00384 52 1PX 0.00114 -0.00222 0.00103 0.00238 -0.01132 53 1PY 0.00346 0.00503 0.00144 -0.00377 0.00910 54 1PZ -0.01314 -0.02180 -0.00821 -0.00691 0.00493 55 22 H 1S 0.00445 0.00639 -0.00004 -0.00053 0.00325 56 23 H 1S -0.00254 0.00465 -0.00134 0.00185 0.02833 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S -0.00504 1.08577 38 1PX 0.01063 0.01597 1.14045 39 1PY -0.00339 -0.02327 -0.01135 0.99974 40 1PZ 0.00072 0.04286 -0.02555 -0.02743 1.03228 41 17 H 1S 0.04155 0.50771 0.76616 -0.27691 0.21011 42 18 H 1S -0.03116 0.50597 -0.56705 -0.25936 0.56176 43 19 O 1S 0.00354 0.00040 -0.00049 -0.00040 -0.00050 44 1PX -0.00166 -0.00596 0.00485 -0.00036 0.01136 45 1PY -0.00593 0.00022 0.00174 0.00130 0.00189 46 1PZ -0.00797 0.00980 0.00230 0.00198 -0.01321 47 20 O 1S -0.00017 -0.00725 -0.00939 0.00300 0.00084 48 1PX -0.00052 0.01555 0.00533 -0.00613 -0.00131 49 1PY 0.00181 -0.00574 -0.00645 0.00330 0.00430 50 1PZ -0.00596 -0.01091 -0.00605 0.00669 -0.01158 51 21 C 1S 0.00357 -0.00963 -0.01288 0.00304 -0.00322 52 1PX -0.00137 0.00114 -0.00222 -0.00103 0.00238 53 1PY -0.00174 -0.00346 -0.00502 0.00144 0.00378 54 1PZ 0.00128 -0.01314 -0.02181 0.00822 -0.00689 55 22 H 1S -0.00268 0.00445 0.00639 0.00004 -0.00054 56 23 H 1S 0.00225 -0.00254 0.00465 0.00134 0.00185 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.01942 0.86221 43 19 O 1S 0.00052 -0.00017 1.85706 44 1PX 0.00190 -0.00052 0.08209 1.48809 45 1PY 0.00084 -0.00181 0.25325 0.02248 1.39665 46 1PZ 0.00093 -0.00596 0.04481 -0.31816 0.04703 47 20 O 1S 0.00302 0.00355 0.02581 0.03797 0.00412 48 1PX -0.01909 -0.00166 0.03796 0.00070 -0.01781 49 1PY -0.00846 0.00594 -0.00415 0.01786 0.16260 50 1PZ 0.03154 -0.00796 0.03861 -0.03034 -0.02771 51 21 C 1S 0.00385 0.00357 0.06170 0.15780 -0.34085 52 1PX -0.01133 -0.00137 -0.11830 -0.05799 0.39639 53 1PY -0.00911 0.00174 0.24040 0.30148 -0.46000 54 1PZ 0.00493 0.00128 -0.09809 -0.13780 0.32883 55 22 H 1S 0.00325 -0.00267 -0.00021 -0.04511 0.04354 56 23 H 1S 0.02833 0.00225 0.00237 0.05189 0.04113 46 47 48 49 50 46 1PZ 1.68405 47 20 O 1S 0.03861 1.85707 48 1PX -0.03034 0.08205 1.48807 49 1PY 0.02779 -0.25328 -0.02231 1.39671 50 1PZ 0.01457 0.04467 -0.31817 -0.04714 1.68399 51 21 C 1S 0.12854 0.06170 0.15785 0.34075 0.12873 52 1PX -0.13394 -0.11834 -0.05810 -0.39639 -0.13420 53 1PY 0.28004 -0.24032 -0.30146 -0.45955 -0.28027 54 1PZ -0.00467 -0.09822 -0.13802 -0.32906 -0.00501 55 22 H 1S 0.06225 -0.00021 -0.04511 -0.04357 0.06222 56 23 H 1S -0.06857 0.00237 0.05188 -0.04110 -0.06859 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10618 0.96799 53 1PY -0.00003 0.00000 0.68993 54 1PZ 0.08695 -0.10468 -0.00008 1.00716 55 22 H 1S 0.55887 0.75240 0.00001 -0.28043 0.87185 56 23 H 1S 0.56165 -0.13681 -0.00021 0.78861 -0.05663 56 56 23 H 1S 0.87622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.00000 1.02336 3 1PY 0.00000 0.00000 1.00408 4 1PZ 0.00000 0.00000 0.00000 1.07075 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94921 7 1PY 0.00000 1.04517 8 1PZ 0.00000 0.00000 0.96441 9 3 C 1S 0.00000 0.00000 0.00000 1.12204 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94916 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96437 13 4 C 1S 0.00000 0.00000 1.10313 14 1PX 0.00000 0.00000 0.00000 1.02340 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00413 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S 0.00000 0.85787 18 6 H 1S 0.00000 0.00000 0.85786 19 7 C 1S 0.00000 0.00000 0.00000 1.13191 20 1PX 0.00000 0.00000 0.00000 0.00000 0.90475 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97690 22 1PZ 0.00000 0.97951 23 8 H 1S 0.00000 0.00000 0.82326 24 9 C 1S 0.00000 0.00000 0.00000 1.13191 25 1PX 0.00000 0.00000 0.00000 0.00000 0.90474 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97699 27 1PZ 0.00000 0.97946 28 10 H 1S 0.00000 0.00000 0.82327 29 11 H 1S 0.00000 0.00000 0.00000 0.87017 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14046 33 1PY 0.00000 0.00000 0.99971 34 1PZ 0.00000 0.00000 0.00000 1.03231 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85746 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S 0.00000 1.08577 38 1PX 0.00000 0.00000 1.14045 39 1PY 0.00000 0.00000 0.00000 0.99974 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03228 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.00000 0.86221 43 19 O 1S 0.00000 0.00000 1.85706 44 1PX 0.00000 0.00000 0.00000 1.48809 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39665 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68405 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48807 49 1PY 0.00000 0.00000 0.00000 1.39671 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68399 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96799 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00716 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87185 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87622 Gross orbital populations: 1 1 1 C 1S 1.10313 2 1PX 1.02336 3 1PY 1.00408 4 1PZ 1.07075 5 2 C 1S 1.12205 6 1PX 0.94921 7 1PY 1.04517 8 1PZ 0.96441 9 3 C 1S 1.12204 10 1PX 0.94916 11 1PY 1.04517 12 1PZ 0.96437 13 4 C 1S 1.10313 14 1PX 1.02340 15 1PY 1.00413 16 1PZ 1.07076 17 5 H 1S 0.85787 18 6 H 1S 0.85786 19 7 C 1S 1.13191 20 1PX 0.90475 21 1PY 0.97690 22 1PZ 0.97951 23 8 H 1S 0.82326 24 9 C 1S 1.13191 25 1PX 0.90474 26 1PY 0.97699 27 1PZ 0.97946 28 10 H 1S 0.82327 29 11 H 1S 0.87017 30 12 H 1S 0.87018 31 13 C 1S 1.08578 32 1PX 1.14046 33 1PY 0.99971 34 1PZ 1.03231 35 14 H 1S 0.85746 36 15 H 1S 0.86220 37 16 C 1S 1.08577 38 1PX 1.14045 39 1PY 0.99974 40 1PZ 1.03228 41 17 H 1S 0.85745 42 18 H 1S 0.86221 43 19 O 1S 1.85706 44 1PX 1.48809 45 1PY 1.39665 46 1PZ 1.68405 47 20 O 1S 1.85707 48 1PX 1.48807 49 1PY 1.39671 50 1PZ 1.68399 51 21 C 1S 1.12623 52 1PX 0.96799 53 1PY 0.68993 54 1PZ 1.00716 55 22 H 1S 0.87185 56 23 H 1S 0.87622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201414 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857870 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857860 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993070 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823262 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823270 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870174 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.258264 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862199 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258247 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862207 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425862 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425843 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871852 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876216 Mulliken charges: 1 1 C -0.201321 2 C -0.080837 3 C -0.080736 4 C -0.201414 5 H 0.142130 6 H 0.142140 7 C 0.006930 8 H 0.176738 9 C 0.006899 10 H 0.176730 11 H 0.129826 12 H 0.129824 13 C -0.258264 14 H 0.142542 15 H 0.137801 16 C -0.258247 17 H 0.142550 18 H 0.137793 19 O -0.425862 20 O -0.425843 21 C 0.208688 22 H 0.128148 23 H 0.123784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059191 2 C 0.048986 3 C 0.049090 4 C -0.059274 7 C 0.183669 9 C 0.183629 13 C 0.022079 16 C 0.022097 19 O -0.425862 20 O -0.425843 21 C 0.460620 APT charges: 1 1 C -0.201321 2 C -0.080837 3 C -0.080736 4 C -0.201414 5 H 0.142130 6 H 0.142140 7 C 0.006930 8 H 0.176738 9 C 0.006899 10 H 0.176730 11 H 0.129826 12 H 0.129824 13 C -0.258264 14 H 0.142542 15 H 0.137801 16 C -0.258247 17 H 0.142550 18 H 0.137793 19 O -0.425862 20 O -0.425843 21 C 0.208688 22 H 0.128148 23 H 0.123784 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.059191 2 C 0.048986 3 C 0.049090 4 C -0.059274 7 C 0.183669 9 C 0.183629 13 C 0.022079 16 C 0.022097 19 O -0.425862 20 O -0.425843 21 C 0.460620 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= -0.0002 Z= 0.2345 Tot= 0.2441 N-N= 3.833682323962D+02 E-N=-6.904700768867D+02 KE=-3.754919699215D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169901 -1.024710 2 O -1.083901 -1.115493 3 O -1.061949 -0.869019 4 O -0.971868 -0.974433 5 O -0.947496 -0.964116 6 O -0.943825 -0.982714 7 O -0.870945 -0.804201 8 O -0.805745 -0.745596 9 O -0.783580 -0.807152 10 O -0.764685 -0.793705 11 O -0.657747 -0.622439 12 O -0.646373 -0.619395 13 O -0.624520 -0.617266 14 O -0.599633 -0.643702 15 O -0.572009 -0.472074 16 O -0.570923 -0.540378 17 O -0.558003 -0.580335 18 O -0.524322 -0.499590 19 O -0.503394 -0.527384 20 O -0.500869 -0.465167 21 O -0.492316 -0.516475 22 O -0.489799 -0.350452 23 O -0.474258 -0.404816 24 O -0.463251 -0.468023 25 O -0.433056 -0.424600 26 O -0.424103 -0.433288 27 O -0.422743 -0.444420 28 O -0.392713 -0.386243 29 O -0.308201 -0.376306 30 O -0.301902 -0.301105 31 V 0.011597 -0.282779 32 V 0.014585 -0.299746 33 V 0.058984 -0.187661 34 V 0.079004 -0.152301 35 V 0.086247 -0.259061 36 V 0.109594 -0.133742 37 V 0.150530 -0.219135 38 V 0.153201 -0.229129 39 V 0.158999 -0.146415 40 V 0.166132 -0.166989 41 V 0.177837 -0.273432 42 V 0.179296 -0.222137 43 V 0.184517 -0.186227 44 V 0.185231 -0.246042 45 V 0.194128 -0.229541 46 V 0.202625 -0.265684 47 V 0.207602 -0.260453 48 V 0.208745 -0.242839 49 V 0.213920 -0.269468 50 V 0.217962 -0.266524 51 V 0.223407 -0.252214 52 V 0.230722 -0.264170 53 V 0.234484 -0.249923 54 V 0.237108 -0.260384 55 V 0.239251 -0.215216 56 V 0.239901 -0.249488 Total kinetic energy from orbitals=-3.754919699215D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 81.524 -0.003 83.836 10.157 0.007 46.267 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 -0.000013410 0.000032587 -0.000012614 2 6 0.000025212 0.000004077 -0.000003908 3 6 0.000051969 0.000007183 -0.000011976 4 6 -0.000023602 -0.000040803 -0.000022952 5 1 -0.000000912 0.000000442 0.000001257 6 1 -0.000001568 -0.000000955 0.000001903 7 6 -0.000010132 -0.000068398 0.000013751 8 1 0.000001302 -0.000003001 -0.000006847 9 6 -0.000025571 0.000049724 0.000020123 10 1 -0.000005209 0.000007074 -0.000010825 11 1 -0.000014526 0.000011814 0.000009101 12 1 0.000000727 -0.000001064 -0.000002807 13 6 0.000000755 -0.000000638 0.000010226 14 1 0.000000487 -0.000000313 -0.000000309 15 1 0.000000933 -0.000000730 0.000001316 16 6 0.000000719 0.000000934 0.000009201 17 1 -0.000000051 0.000000124 0.000000286 18 1 -0.000000079 0.000000687 0.000000648 19 8 0.000010657 0.000004023 0.000003521 20 8 -0.000001523 -0.000002689 -0.000003231 21 6 0.000003526 -0.000000083 0.000003451 22 1 0.000000333 -0.000000090 0.000000108 23 1 -0.000000037 0.000000095 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068398 RMS 0.000015835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046786 RMS 0.000006244 Search for a saddle point. Step number 1 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swapping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.09989 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02984 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05331 0.05375 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12986 0.15256 Eigenvalues --- 0.18455 0.20154 0.22598 0.22810 0.23486 Eigenvalues --- 0.24132 0.24922 0.26029 0.26082 0.26379 Eigenvalues --- 0.26566 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30182 0.32431 0.32623 0.34101 0.40547 Eigenvalues --- 0.48184 0.48694 0.58002 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.57750 -0.57745 0.16470 -0.16177 0.14561 R1 D58 D60 D67 D63 1 0.14561 0.14384 -0.14383 0.11830 -0.11829 RFO step: Lambda0=2.092708169D-08 Lambda=-3.30655620D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011790 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.00002 0.00000 -0.00001 -0.00001 2.62797 R2 2.65758 -0.00002 0.00000 -0.00001 -0.00001 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05250 -0.00002 0.00000 -0.00001 -0.00001 4.05249 R5 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R6 2.84861 0.00001 0.00000 0.00002 0.00002 2.84863 R7 2.62797 0.00004 0.00000 0.00000 0.00000 2.62797 R8 4.05202 -0.00002 0.00000 0.00047 0.00047 4.05249 R9 2.05898 0.00001 0.00000 0.00002 0.00002 2.05901 R10 2.84862 0.00001 0.00000 0.00002 0.00002 2.84863 R11 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R12 2.02846 0.00001 0.00000 0.00002 0.00002 2.02848 R13 2.64719 0.00005 0.00000 0.00005 0.00005 2.64724 R14 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R15 2.02846 0.00001 0.00000 0.00002 0.00002 2.02848 R16 2.66902 0.00001 0.00000 -0.00001 -0.00001 2.66901 R17 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91201 0.00000 0.00000 0.00000 0.00000 2.91200 R20 4.29190 0.00000 0.00000 0.00003 0.00003 4.29193 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 4.29206 0.00000 0.00000 -0.00013 -0.00013 4.29193 R24 2.74457 0.00001 0.00000 0.00002 0.00002 2.74458 R25 2.74457 0.00001 0.00000 0.00001 0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66900 0.00000 0.00000 0.00002 0.00002 1.66902 A5 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A6 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A7 1.71100 0.00000 0.00000 -0.00010 -0.00010 1.71090 A8 1.69707 0.00000 0.00000 0.00004 0.00004 1.69711 A9 2.00368 0.00000 0.00000 0.00001 0.00001 2.00368 A10 1.66909 0.00000 0.00000 -0.00007 -0.00007 1.66902 A11 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A12 2.09759 0.00000 0.00000 0.00006 0.00006 2.09765 A13 1.71055 0.00001 0.00000 0.00035 0.00035 1.71090 A14 1.69730 0.00000 0.00000 -0.00019 -0.00019 1.69711 A15 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A16 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A17 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09698 A18 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A19 1.53286 0.00000 0.00000 0.00003 0.00003 1.53289 A20 1.88095 -0.00001 0.00000 -0.00006 -0.00006 1.88089 A21 1.79123 0.00001 0.00000 0.00002 0.00002 1.79125 A22 2.30119 0.00000 0.00000 -0.00001 -0.00001 2.30118 A23 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A24 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A25 1.88086 0.00000 0.00000 0.00003 0.00003 1.88089 A26 1.53317 0.00000 0.00000 -0.00028 -0.00028 1.53290 A27 1.79119 0.00000 0.00000 0.00006 0.00006 1.79125 A28 2.30111 0.00000 0.00000 0.00006 0.00006 2.30118 A29 1.90599 -0.00001 0.00000 -0.00001 -0.00001 1.90598 A30 1.94089 0.00000 0.00000 0.00007 0.00007 1.94096 A31 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91820 A32 1.88374 0.00000 0.00000 0.00002 0.00002 1.88375 A33 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A34 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A35 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A36 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A37 2.14656 0.00000 0.00000 0.00004 0.00004 2.14660 A38 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A39 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88375 A41 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A42 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A43 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A44 2.14656 0.00000 0.00000 0.00004 0.00004 2.14660 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A47 1.86179 0.00001 0.00000 0.00000 0.00000 1.86179 A48 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07244 0.00000 0.00000 0.00001 0.00001 1.07246 A54 1.81221 0.00000 0.00000 -0.00009 -0.00009 1.81213 A55 1.81205 0.00000 0.00000 0.00008 0.00008 1.81213 D1 -1.15983 0.00000 0.00000 -0.00014 -0.00014 -1.15998 D2 -2.95424 0.00000 0.00000 -0.00004 -0.00004 -2.95427 D3 0.61610 0.00000 0.00000 -0.00008 -0.00008 0.61602 D4 1.80830 0.00000 0.00000 -0.00011 -0.00011 1.80818 D5 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D6 -2.69895 0.00000 0.00000 -0.00005 -0.00005 -2.69900 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.96990 0.00000 0.00000 0.00007 0.00007 2.96997 D9 -2.96995 0.00000 0.00000 -0.00002 -0.00002 -2.96997 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -1.31401 0.00000 0.00000 0.00010 0.00010 -1.31391 D12 1.01679 0.00000 0.00000 0.00009 0.00009 1.01688 D13 3.02745 0.00000 0.00000 0.00008 0.00008 3.02752 D14 0.81750 0.00000 0.00000 0.00007 0.00007 0.81757 D15 -3.13488 0.00000 0.00000 0.00006 0.00006 -3.13482 D16 -1.12422 0.00000 0.00000 0.00004 0.00004 -1.12418 D17 2.84943 0.00000 0.00000 0.00007 0.00007 2.84949 D18 -1.10295 0.00000 0.00000 0.00005 0.00005 -1.10290 D19 0.90770 0.00000 0.00000 0.00004 0.00004 0.90774 D20 -0.58679 0.00000 0.00000 -0.00004 -0.00004 -0.58683 D21 -2.74956 0.00000 0.00000 -0.00005 -0.00005 -2.74961 D22 1.52842 0.00000 0.00000 -0.00005 -0.00005 1.52838 D23 1.17331 0.00000 0.00000 0.00001 0.00001 1.17332 D24 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D25 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D26 2.95962 0.00000 0.00000 -0.00008 -0.00008 2.95954 D27 0.79685 0.00000 0.00000 -0.00009 -0.00009 0.79676 D28 -1.20836 0.00000 0.00000 -0.00009 -0.00009 -1.20844 D29 1.16006 0.00000 0.00000 -0.00008 -0.00008 1.15998 D30 -1.80803 0.00000 0.00000 -0.00015 -0.00015 -1.80818 D31 2.95400 0.00001 0.00000 0.00027 0.00027 2.95427 D32 -0.01409 0.00000 0.00000 0.00021 0.00021 -0.01389 D33 -0.61620 0.00000 0.00000 0.00018 0.00018 -0.61602 D34 2.69889 0.00000 0.00000 0.00011 0.00011 2.69900 D35 -1.01698 0.00000 0.00000 0.00009 0.00009 -1.01688 D36 1.31386 0.00000 0.00000 0.00005 0.00005 1.31391 D37 -3.02758 0.00001 0.00000 0.00006 0.00006 -3.02752 D38 3.13473 0.00000 0.00000 0.00009 0.00009 3.13482 D39 -0.81763 0.00000 0.00000 0.00005 0.00005 -0.81757 D40 1.12412 0.00000 0.00000 0.00006 0.00006 1.12418 D41 1.10279 0.00000 0.00000 0.00010 0.00010 1.10290 D42 -2.84956 0.00000 0.00000 0.00007 0.00007 -2.84949 D43 -0.90782 0.00000 0.00000 0.00007 0.00007 -0.90774 D44 2.74990 0.00000 0.00000 -0.00029 -0.00029 2.74961 D45 -1.52807 0.00000 0.00000 -0.00030 -0.00030 -1.52837 D46 0.58712 0.00000 0.00000 -0.00029 -0.00029 0.58683 D47 0.98956 0.00000 0.00000 -0.00010 -0.00010 0.98945 D48 2.99477 0.00000 0.00000 -0.00011 -0.00011 2.99466 D49 -1.17322 0.00000 0.00000 -0.00010 -0.00010 -1.17332 D50 -0.79637 -0.00001 0.00000 -0.00039 -0.00039 -0.79676 D51 1.20884 -0.00001 0.00000 -0.00040 -0.00040 1.20844 D52 -2.95915 -0.00001 0.00000 -0.00038 -0.00038 -2.95954 D53 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 -1.80679 0.00000 0.00000 0.00026 0.00026 -1.80654 D55 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D56 1.80664 0.00000 0.00000 -0.00010 -0.00010 1.80654 D57 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D58 -2.54316 0.00000 0.00000 -0.00002 -0.00002 -2.54318 D59 -1.93340 0.00000 0.00000 -0.00007 -0.00007 -1.93347 D60 2.54291 0.00000 0.00000 0.00026 0.00026 2.54317 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.95629 0.00000 0.00000 0.00008 0.00008 -1.95621 D63 2.71082 0.00000 0.00000 0.00003 0.00003 2.71085 D64 0.03615 0.00000 0.00000 0.00002 0.00002 0.03617 D65 1.95618 0.00000 0.00000 0.00003 0.00003 1.95621 D66 -0.03614 0.00000 0.00000 -0.00003 -0.00003 -0.03617 D67 -2.71062 0.00000 0.00000 -0.00023 -0.00023 -2.71085 D68 -1.72149 0.00000 0.00000 -0.00029 -0.00029 -1.72178 D69 2.53258 0.00000 0.00000 -0.00030 -0.00030 2.53228 D70 0.46365 0.00000 0.00000 -0.00029 -0.00029 0.46336 D71 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D72 2.15595 0.00000 0.00000 0.00021 0.00021 2.15617 D73 -2.09913 0.00000 0.00000 0.00022 0.00022 -2.09891 D74 -2.15639 0.00000 0.00000 0.00022 0.00022 -2.15617 D75 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D76 2.02787 0.00000 0.00000 0.00023 0.00023 2.02810 D77 2.09868 0.00000 0.00000 0.00023 0.00023 2.09891 D78 -2.02834 0.00000 0.00000 0.00024 0.00024 -2.02810 D79 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D80 -0.50852 0.00000 0.00000 0.00019 0.00019 -0.50833 D81 1.20894 0.00000 0.00000 0.00033 0.00033 1.20927 D82 1.72187 0.00000 0.00000 -0.00008 -0.00008 1.72178 D83 -0.46326 0.00000 0.00000 -0.00010 -0.00010 -0.46336 D84 -2.53218 0.00000 0.00000 -0.00010 -0.00010 -2.53227 D85 0.50835 0.00000 0.00000 -0.00002 -0.00002 0.50833 D86 -1.20939 0.00000 0.00000 0.00012 0.00012 -1.20927 D87 0.05718 0.00000 0.00000 0.00004 0.00004 0.05722 D88 2.08562 0.00000 0.00000 0.00004 0.00004 2.08566 D89 -1.98684 0.00000 0.00000 0.00004 0.00004 -1.98680 D90 -0.05718 0.00000 0.00000 -0.00004 -0.00004 -0.05722 D91 -2.08563 0.00000 0.00000 -0.00003 -0.00003 -2.08566 D92 1.98684 0.00000 0.00000 -0.00004 -0.00004 1.98680 D93 0.45646 0.00000 0.00000 -0.00009 -0.00009 0.45637 D94 1.56457 0.00000 0.00000 -0.00007 -0.00007 1.56449 D95 -1.56441 0.00000 0.00000 -0.00009 -0.00009 -1.56449 D96 -0.45630 0.00000 0.00000 -0.00007 -0.00007 -0.45637 D97 2.58762 0.00000 0.00000 -0.00009 -0.00009 2.58753 D98 -2.58745 0.00000 0.00000 -0.00008 -0.00008 -2.58753 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-6.069238D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1442 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R23 R(17,23) 2.2713 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9429 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1542 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1483 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6267 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6864 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1851 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.033 -DE/DX = 0.0 ! ! A8 A(7,2,16) 97.2348 -DE/DX = 0.0 ! ! A9 A(12,2,16) 114.8021 -DE/DX = 0.0 ! ! A10 A(4,3,9) 95.6319 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.6886 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1828 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0075 -DE/DX = 0.0 ! ! A14 A(9,3,13) 97.2483 -DE/DX = 0.0 ! ! A15 A(11,3,13) 114.8049 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.941 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.149 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.155 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8264 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.7707 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.6301 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.8482 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.2077 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2047 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.7655 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8442 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.6279 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.8441 -DE/DX = 0.0 ! ! A29 A(7,9,19) 109.2053 -DE/DX = 0.0 ! ! A30 A(10,9,19) 111.2049 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.9056 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.9301 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8068 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7654 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5898 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.5659 -DE/DX = 0.0 ! ! A37 A(13,14,23) 122.9887 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.8069 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.9044 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.9319 -DE/DX = 0.0 ! ! A41 A(13,16,17) 110.5898 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.5658 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.7647 -DE/DX = 0.0 ! ! A44 A(16,17,23) 122.989 -DE/DX = 0.0 ! ! A45 A(9,19,21) 107.4022 -DE/DX = 0.0 ! ! A46 A(7,20,21) 107.4022 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6726 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2062 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2058 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7402 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8995 -DE/DX = 0.0 ! ! A53 A(14,23,17) 61.4465 -DE/DX = 0.0 ! ! A54 A(14,23,21) 103.8321 -DE/DX = 0.0 ! ! A55 A(17,23,21) 103.8228 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4535 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2653 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3001 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.6078 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7959 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -154.6387 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.1627 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1656 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -75.2873 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.258 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.4599 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 46.8395 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6152 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4133 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 163.2602 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.1945 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 52.0074 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6206 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.538 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.5723 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.2259 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.6915 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.5813 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.5735 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6561 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.2337 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.4665 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.5928 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2518 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8074 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3056 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 154.6351 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.2684 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 75.2784 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.4678 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.6065 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -46.8467 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.4071 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.1854 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -163.2678 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -52.014 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5578 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.552 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6396 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.6975 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5877 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.2207 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6288 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.2614 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.547 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0046 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -103.5217 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 110.7798 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 103.5126 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0137 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -145.7122 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -110.7755 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 145.6982 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -112.0873 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 155.3187 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 2.0712 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 112.081 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -2.0707 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -155.307 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -98.634 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 145.1059 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 26.5651 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0116 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.5271 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.2713 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.5518 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0131 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.1885 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.2458 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.2155 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0139 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -29.136 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 69.2674 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 98.6558 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -26.5426 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -145.0831 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 29.1261 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -69.293 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 3.2762 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 119.4971 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -113.8377 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -3.2764 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -119.4975 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 113.8375 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 26.153 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 89.643 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -89.6339 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -26.1439 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.2598 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.2502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.043098 -0.702763 -0.683260 2 6 0 -1.113864 -1.354810 0.120058 3 6 0 -1.113387 1.354791 0.120851 4 6 0 -2.042853 0.703570 -0.682858 5 1 0 -2.637879 -1.247557 -1.409495 6 1 0 -2.637408 1.248998 -1.408800 7 6 0 0.608568 -0.700138 -0.976970 8 1 0 0.348306 -1.416046 -1.733253 9 6 0 0.608689 0.700695 -0.976581 10 1 0 0.348716 1.417008 -1.732574 11 1 0 -0.953578 2.428582 0.028172 12 1 0 -0.954641 -2.428651 0.026861 13 6 0 -0.722643 0.770014 1.454149 14 1 0 0.268717 1.159702 1.761267 15 1 0 -1.441446 1.141596 2.214174 16 6 0 -0.722761 -0.770953 1.453651 17 1 0 0.268614 -1.160994 1.760292 18 1 0 -1.441435 -1.142914 2.213609 19 8 0 1.677820 1.164990 -0.178946 20 8 0 1.677629 -1.165050 -0.179594 21 6 0 2.341749 -0.000237 0.378548 22 1 0 3.383686 -0.000230 0.031574 23 1 0 2.198844 -0.000527 1.466771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390669 0.000000 3 C 2.396766 2.709601 0.000000 4 C 1.406333 2.396794 1.390663 0.000000 5 H 1.085349 2.161864 3.382048 2.165399 0.000000 6 H 2.165406 3.382072 2.161866 1.085347 2.496555 7 C 2.667884 2.144490 2.897080 3.014454 3.320567 8 H 2.707410 2.361451 3.640300 3.363591 3.008406 9 C 3.014582 2.897397 2.144235 2.667762 3.810945 10 H 3.363817 3.640654 2.361525 2.707490 4.015475 11 H 3.390945 3.787900 1.089567 2.160498 4.291591 12 H 2.160486 1.089574 3.787937 3.390975 2.508265 13 C 2.912248 2.539238 1.507424 2.512801 3.992390 14 H 3.845644 3.305733 2.153889 3.394872 4.929191 15 H 3.486943 3.274855 2.129572 2.991045 4.502275 16 C 2.512833 1.507422 2.539238 2.912307 3.477418 17 H 3.394839 2.153875 3.305581 3.845577 4.301482 18 H 2.991251 2.129591 3.275024 3.487224 3.816977 19 O 4.193813 3.772571 2.813670 3.782888 5.095085 20 O 3.783014 2.813936 3.772219 4.193686 4.488104 21 C 4.565946 3.720611 3.720279 4.565814 5.435954 22 H 5.518562 4.697943 4.697629 5.518430 6.315992 23 H 4.807270 3.823840 3.823514 4.807146 5.763842 6 7 8 9 10 6 H 0.000000 7 C 3.810770 0.000000 8 H 4.015248 1.073417 0.000000 9 C 3.320331 1.400833 2.262950 0.000000 10 H 3.008321 2.262911 2.833054 1.073413 0.000000 11 H 2.508304 3.638612 4.424781 2.536888 2.412359 12 H 4.291612 2.537530 2.412683 3.639190 4.425319 13 C 3.477388 3.137485 4.010651 2.772309 3.423684 14 H 4.301495 3.327528 4.341945 2.796798 3.504216 15 H 3.816779 4.216390 5.032586 3.818162 4.342505 16 C 3.992455 2.772250 3.423403 3.137600 4.010893 17 H 4.929114 2.796526 3.503749 3.327463 4.341961 18 H 4.502604 3.818162 4.342291 4.216541 5.032912 19 O 4.487849 2.293217 3.293209 1.412385 2.060046 20 O 5.094911 1.412389 2.060086 2.293213 3.293141 21 C 5.435734 2.308941 3.230795 2.308934 3.230727 22 H 6.315760 3.034520 3.785853 3.034515 3.785740 23 H 5.763641 2.998383 3.958325 2.998379 3.958306 11 12 13 14 15 11 H 0.000000 12 H 4.857233 0.000000 13 C 2.199452 3.510332 0.000000 14 H 2.471372 4.169058 1.108590 0.000000 15 H 2.583206 4.215208 1.110130 1.769212 0.000000 16 C 3.510312 2.199423 1.540967 2.192050 2.180080 17 H 4.168819 2.471455 2.192055 2.320696 2.903831 18 H 4.215415 2.583013 2.180077 2.903666 2.284510 19 O 2.926400 4.459424 2.930056 2.397921 3.931589 20 O 4.458768 2.927141 3.489254 3.340127 4.558439 21 C 4.108662 4.109387 3.337769 2.748605 4.357278 22 H 4.971016 4.971753 4.413494 3.747040 5.417509 23 H 4.231773 4.232445 3.021420 2.271178 3.887772 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 H 1.110128 1.769206 0.000000 19 O 3.489418 3.340166 4.558562 0.000000 20 O 2.929961 2.397602 3.931472 2.330040 0.000000 21 C 3.337824 2.748538 4.357252 1.452362 1.452366 22 H 4.413527 3.746934 5.417453 2.076544 2.076542 23 H 3.021507 2.271261 3.887730 2.082854 2.082858 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.023543 -0.702757 -0.702721 2 6 0 -1.094309 -1.354804 0.100597 3 6 0 -1.093832 1.354797 0.101390 4 6 0 -2.023298 0.703576 -0.702319 5 1 0 -2.618324 -1.247551 -1.428956 6 1 0 -2.617853 1.249004 -1.428261 7 6 0 0.628123 -0.700132 -0.996431 8 1 0 0.367861 -1.416040 -1.752714 9 6 0 0.628244 0.700701 -0.996042 10 1 0 0.368271 1.417014 -1.752035 11 1 0 -0.934023 2.428588 0.008711 12 1 0 -0.935086 -2.428645 0.007400 13 6 0 -0.703088 0.770020 1.434688 14 1 0 0.288272 1.159708 1.741806 15 1 0 -1.421891 1.141602 2.194713 16 6 0 -0.703206 -0.770947 1.434190 17 1 0 0.288169 -1.160988 1.740831 18 1 0 -1.421880 -1.142908 2.194148 19 8 0 1.697375 1.164996 -0.198407 20 8 0 1.697184 -1.165044 -0.199055 21 6 0 2.361304 -0.000231 0.359087 22 1 0 3.403241 -0.000224 0.012113 23 1 0 2.218399 -0.000521 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000565 1.0978508 1.0232279 1|1| IMPERIAL COLLEGE-CHWS-290|FTS|RPM6|ZDO|C9H12O2|YHW14|09-Mar-2017| 0||# opt=(calcfc,ts,noeigen) freq pm6 geom=connectivity integral=grid= ultrafine pop=full gfprint||Title Card Required||0,1|C,-2.04309793,-0. 70276318,-0.68326015|C,-1.11386393,-1.35481018,0.12005785|C,-1.1133869 3,1.35479082,0.12085085|C,-2.04285293,0.70356982,-0.68285815|H,-2.6378 7893,-1.24755718,-1.40949515|H,-2.63740793,1.24899782,-1.40880015|C,0. 60856807,-0.70013818,-0.97697015|H,0.34830607,-1.41604618,-1.73325315| C,0.60868907,0.70069482,-0.97658115|H,0.34871607,1.41700782,-1.7325741 5|H,-0.95357793,2.42858182,0.02817185|H,-0.95464093,-2.42865118,0.0268 6085|C,-0.72264293,0.77001382,1.45414885|H,0.26871707,1.15970182,1.761 26685|H,-1.44144593,1.14159582,2.21417385|C,-0.72276093,-0.77095318,1. 45365085|H,0.26861407,-1.16099418,1.76029185|H,-1.44143493,-1.14291418 ,2.21360885|O,1.67782007,1.16498982,-0.17894615|O,1.67762907,-1.165050 18,-0.17959415|C,2.34174907,-0.00023718,0.37854785|H,3.38368607,-0.000 23018,0.03157385|H,2.19884407,-0.00052718,1.46677085||Version=EM64W-G0 9RevD.01|State=1-A|HF=-0.005433|RMSD=3.391e-009|RMSF=1.584e-005|Dipole =0.026673,-0.0000847,0.0922481|Polar=0.,0.,0.,0.,0.,0.|PG=C01 [X(C9H12 O2)]||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:33:31 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: "\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_2_new.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.04309793,-0.70276318,-0.68326015 C,0,-1.11386393,-1.35481018,0.12005785 C,0,-1.11338693,1.35479082,0.12085085 C,0,-2.04285293,0.70356982,-0.68285815 H,0,-2.63787893,-1.24755718,-1.40949515 H,0,-2.63740793,1.24899782,-1.40880015 C,0,0.60856807,-0.70013818,-0.97697015 H,0,0.34830607,-1.41604618,-1.73325315 C,0,0.60868907,0.70069482,-0.97658115 H,0,0.34871607,1.41700782,-1.73257415 H,0,-0.95357793,2.42858182,0.02817185 H,0,-0.95464093,-2.42865118,0.02686085 C,0,-0.72264293,0.77001382,1.45414885 H,0,0.26871707,1.15970182,1.76126685 H,0,-1.44144593,1.14159582,2.21417385 C,0,-0.72276093,-0.77095318,1.45365085 H,0,0.26861407,-1.16099418,1.76029185 H,0,-1.44143493,-1.14291418,2.21360885 O,0,1.67782007,1.16498982,-0.17894615 O,0,1.67762907,-1.16505018,-0.17959415 C,0,2.34174907,-0.00023718,0.37854785 H,0,3.38368607,-0.00023018,0.03157385 H,0,2.19884407,-0.00052718,1.46677085 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.4063 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0853 calculate D2E/DX2 analytically ! ! R4 R(2,7) 2.1445 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0896 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.5074 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3907 calculate D2E/DX2 analytically ! ! R8 R(3,9) 2.1442 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0896 calculate D2E/DX2 analytically ! ! R10 R(3,13) 1.5074 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0853 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.0734 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.4008 calculate D2E/DX2 analytically ! ! R14 R(7,20) 1.4124 calculate D2E/DX2 analytically ! ! R15 R(9,10) 1.0734 calculate D2E/DX2 analytically ! ! R16 R(9,19) 1.4124 calculate D2E/DX2 analytically ! ! R17 R(13,14) 1.1086 calculate D2E/DX2 analytically ! ! R18 R(13,15) 1.1101 calculate D2E/DX2 analytically ! ! R19 R(13,16) 1.541 calculate D2E/DX2 analytically ! ! R20 R(14,23) 2.2712 calculate D2E/DX2 analytically ! ! R21 R(16,17) 1.1086 calculate D2E/DX2 analytically ! ! R22 R(16,18) 1.1101 calculate D2E/DX2 analytically ! ! R23 R(17,23) 2.2713 calculate D2E/DX2 analytically ! ! R24 R(19,21) 1.4524 calculate D2E/DX2 analytically ! ! R25 R(20,21) 1.4524 calculate D2E/DX2 analytically ! ! R26 R(21,22) 1.0982 calculate D2E/DX2 analytically ! ! R27 R(21,23) 1.0976 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 117.9429 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 121.1542 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 120.1483 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 95.6267 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.6864 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 120.1851 calculate D2E/DX2 analytically ! ! A7 A(7,2,12) 98.033 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 97.2348 calculate D2E/DX2 analytically ! ! A9 A(12,2,16) 114.8021 calculate D2E/DX2 analytically ! ! A10 A(4,3,9) 95.6319 calculate D2E/DX2 analytically ! ! A11 A(4,3,11) 120.6886 calculate D2E/DX2 analytically ! ! A12 A(4,3,13) 120.1828 calculate D2E/DX2 analytically ! ! A13 A(9,3,11) 98.0075 calculate D2E/DX2 analytically ! ! A14 A(9,3,13) 97.2483 calculate D2E/DX2 analytically ! ! A15 A(11,3,13) 114.8049 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 117.941 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 120.149 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 121.155 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 87.8264 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 107.7707 calculate D2E/DX2 analytically ! ! A21 A(2,7,20) 102.6301 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 131.8482 calculate D2E/DX2 analytically ! ! A23 A(8,7,20) 111.2077 calculate D2E/DX2 analytically ! ! A24 A(9,7,20) 109.2047 calculate D2E/DX2 analytically ! ! A25 A(3,9,7) 107.7655 calculate D2E/DX2 analytically ! ! A26 A(3,9,10) 87.8442 calculate D2E/DX2 analytically ! ! A27 A(3,9,19) 102.6279 calculate D2E/DX2 analytically ! ! A28 A(7,9,10) 131.8441 calculate D2E/DX2 analytically ! ! A29 A(7,9,19) 109.2053 calculate D2E/DX2 analytically ! ! A30 A(10,9,19) 111.2049 calculate D2E/DX2 analytically ! ! A31 A(3,13,14) 109.9056 calculate D2E/DX2 analytically ! ! A32 A(3,13,15) 107.9301 calculate D2E/DX2 analytically ! ! A33 A(3,13,16) 112.8068 calculate D2E/DX2 analytically ! ! A34 A(14,13,15) 105.7654 calculate D2E/DX2 analytically ! ! A35 A(14,13,16) 110.5898 calculate D2E/DX2 analytically ! ! A36 A(15,13,16) 109.5659 calculate D2E/DX2 analytically ! ! A37 A(13,14,23) 122.9887 calculate D2E/DX2 analytically ! ! A38 A(2,16,13) 112.8069 calculate D2E/DX2 analytically ! ! A39 A(2,16,17) 109.9044 calculate D2E/DX2 analytically ! ! A40 A(2,16,18) 107.9319 calculate D2E/DX2 analytically ! ! A41 A(13,16,17) 110.5898 calculate D2E/DX2 analytically ! ! A42 A(13,16,18) 109.5658 calculate D2E/DX2 analytically ! ! A43 A(17,16,18) 105.7647 calculate D2E/DX2 analytically ! ! A44 A(16,17,23) 122.989 calculate D2E/DX2 analytically ! ! A45 A(9,19,21) 107.4022 calculate D2E/DX2 analytically ! ! A46 A(7,20,21) 107.4022 calculate D2E/DX2 analytically ! ! A47 A(19,21,20) 106.6726 calculate D2E/DX2 analytically ! ! A48 A(19,21,22) 108.2062 calculate D2E/DX2 analytically ! ! A49 A(19,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A50 A(20,21,22) 108.2058 calculate D2E/DX2 analytically ! ! A51 A(20,21,23) 108.7402 calculate D2E/DX2 analytically ! ! A52 A(22,21,23) 115.8995 calculate D2E/DX2 analytically ! ! A53 A(14,23,17) 61.4465 calculate D2E/DX2 analytically ! ! A54 A(14,23,21) 103.8321 calculate D2E/DX2 analytically ! ! A55 A(17,23,21) 103.8228 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -66.4535 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,12) -169.2653 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 35.3001 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 103.6078 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,12) 0.7959 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -154.6387 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0005 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) 170.1627 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) -170.1656 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0024 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -75.2873 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) 58.258 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,20) 173.4599 calculate D2E/DX2 analytically ! ! D14 D(12,2,7,8) 46.8395 calculate D2E/DX2 analytically ! ! D15 D(12,2,7,9) -179.6152 calculate D2E/DX2 analytically ! ! D16 D(12,2,7,20) -64.4133 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 163.2602 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) -63.1945 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,20) 52.0074 calculate D2E/DX2 analytically ! ! D20 D(1,2,16,13) -33.6206 calculate D2E/DX2 analytically ! ! D21 D(1,2,16,17) -157.538 calculate D2E/DX2 analytically ! ! D22 D(1,2,16,18) 87.5723 calculate D2E/DX2 analytically ! ! D23 D(7,2,16,13) 67.2259 calculate D2E/DX2 analytically ! ! D24 D(7,2,16,17) -56.6915 calculate D2E/DX2 analytically ! ! D25 D(7,2,16,18) -171.5813 calculate D2E/DX2 analytically ! ! D26 D(12,2,16,13) 169.5735 calculate D2E/DX2 analytically ! ! D27 D(12,2,16,17) 45.6561 calculate D2E/DX2 analytically ! ! D28 D(12,2,16,18) -69.2337 calculate D2E/DX2 analytically ! ! D29 D(9,3,4,1) 66.4665 calculate D2E/DX2 analytically ! ! D30 D(9,3,4,6) -103.5928 calculate D2E/DX2 analytically ! ! D31 D(11,3,4,1) 169.2518 calculate D2E/DX2 analytically ! ! D32 D(11,3,4,6) -0.8074 calculate D2E/DX2 analytically ! ! D33 D(13,3,4,1) -35.3056 calculate D2E/DX2 analytically ! ! D34 D(13,3,4,6) 154.6351 calculate D2E/DX2 analytically ! ! D35 D(4,3,9,7) -58.2684 calculate D2E/DX2 analytically ! ! D36 D(4,3,9,10) 75.2784 calculate D2E/DX2 analytically ! ! D37 D(4,3,9,19) -173.4678 calculate D2E/DX2 analytically ! ! D38 D(11,3,9,7) 179.6065 calculate D2E/DX2 analytically ! ! D39 D(11,3,9,10) -46.8467 calculate D2E/DX2 analytically ! ! D40 D(11,3,9,19) 64.4071 calculate D2E/DX2 analytically ! ! D41 D(13,3,9,7) 63.1854 calculate D2E/DX2 analytically ! ! D42 D(13,3,9,10) -163.2678 calculate D2E/DX2 analytically ! ! D43 D(13,3,9,19) -52.014 calculate D2E/DX2 analytically ! ! D44 D(4,3,13,14) 157.5578 calculate D2E/DX2 analytically ! ! D45 D(4,3,13,15) -87.552 calculate D2E/DX2 analytically ! ! D46 D(4,3,13,16) 33.6396 calculate D2E/DX2 analytically ! ! D47 D(9,3,13,14) 56.6975 calculate D2E/DX2 analytically ! ! D48 D(9,3,13,15) 171.5877 calculate D2E/DX2 analytically ! ! D49 D(9,3,13,16) -67.2207 calculate D2E/DX2 analytically ! ! D50 D(11,3,13,14) -45.6288 calculate D2E/DX2 analytically ! ! D51 D(11,3,13,15) 69.2614 calculate D2E/DX2 analytically ! ! D52 D(11,3,13,16) -169.547 calculate D2E/DX2 analytically ! ! D53 D(2,7,9,3) 0.0046 calculate D2E/DX2 analytically ! ! D54 D(2,7,9,10) -103.5217 calculate D2E/DX2 analytically ! ! D55 D(2,7,9,19) 110.7798 calculate D2E/DX2 analytically ! ! D56 D(8,7,9,3) 103.5126 calculate D2E/DX2 analytically ! ! D57 D(8,7,9,10) -0.0137 calculate D2E/DX2 analytically ! ! D58 D(8,7,9,19) -145.7122 calculate D2E/DX2 analytically ! ! D59 D(20,7,9,3) -110.7755 calculate D2E/DX2 analytically ! ! D60 D(20,7,9,10) 145.6982 calculate D2E/DX2 analytically ! ! D61 D(20,7,9,19) -0.0003 calculate D2E/DX2 analytically ! ! D62 D(2,7,20,21) -112.0873 calculate D2E/DX2 analytically ! ! D63 D(8,7,20,21) 155.3187 calculate D2E/DX2 analytically ! ! D64 D(9,7,20,21) 2.0712 calculate D2E/DX2 analytically ! ! D65 D(3,9,19,21) 112.081 calculate D2E/DX2 analytically ! ! D66 D(7,9,19,21) -2.0707 calculate D2E/DX2 analytically ! ! D67 D(10,9,19,21) -155.307 calculate D2E/DX2 analytically ! ! D68 D(3,13,14,23) -98.634 calculate D2E/DX2 analytically ! ! D69 D(15,13,14,23) 145.1059 calculate D2E/DX2 analytically ! ! D70 D(16,13,14,23) 26.5651 calculate D2E/DX2 analytically ! ! D71 D(3,13,16,2) -0.0116 calculate D2E/DX2 analytically ! ! D72 D(3,13,16,17) 123.5271 calculate D2E/DX2 analytically ! ! D73 D(3,13,16,18) -120.2713 calculate D2E/DX2 analytically ! ! D74 D(14,13,16,2) -123.5518 calculate D2E/DX2 analytically ! ! D75 D(14,13,16,17) -0.0131 calculate D2E/DX2 analytically ! ! D76 D(14,13,16,18) 116.1885 calculate D2E/DX2 analytically ! ! D77 D(15,13,16,2) 120.2458 calculate D2E/DX2 analytically ! ! D78 D(15,13,16,17) -116.2155 calculate D2E/DX2 analytically ! ! D79 D(15,13,16,18) -0.0139 calculate D2E/DX2 analytically ! ! D80 D(13,14,23,17) -29.136 calculate D2E/DX2 analytically ! ! D81 D(13,14,23,21) 69.2674 calculate D2E/DX2 analytically ! ! D82 D(2,16,17,23) 98.6558 calculate D2E/DX2 analytically ! ! D83 D(13,16,17,23) -26.5426 calculate D2E/DX2 analytically ! ! D84 D(18,16,17,23) -145.0831 calculate D2E/DX2 analytically ! ! D85 D(16,17,23,14) 29.1261 calculate D2E/DX2 analytically ! ! D86 D(16,17,23,21) -69.293 calculate D2E/DX2 analytically ! ! D87 D(9,19,21,20) 3.2762 calculate D2E/DX2 analytically ! ! D88 D(9,19,21,22) 119.4971 calculate D2E/DX2 analytically ! ! D89 D(9,19,21,23) -113.8377 calculate D2E/DX2 analytically ! ! D90 D(7,20,21,19) -3.2764 calculate D2E/DX2 analytically ! ! D91 D(7,20,21,22) -119.4975 calculate D2E/DX2 analytically ! ! D92 D(7,20,21,23) 113.8375 calculate D2E/DX2 analytically ! ! D93 D(19,21,23,14) 26.153 calculate D2E/DX2 analytically ! ! D94 D(19,21,23,17) 89.643 calculate D2E/DX2 analytically ! ! D95 D(20,21,23,14) -89.6339 calculate D2E/DX2 analytically ! ! D96 D(20,21,23,17) -26.1439 calculate D2E/DX2 analytically ! ! D97 D(22,21,23,14) 148.2598 calculate D2E/DX2 analytically ! ! D98 D(22,21,23,17) -148.2502 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 -2.043098 -0.702763 -0.683260 2 6 0 -1.113864 -1.354810 0.120058 3 6 0 -1.113387 1.354791 0.120851 4 6 0 -2.042853 0.703570 -0.682858 5 1 0 -2.637879 -1.247557 -1.409495 6 1 0 -2.637408 1.248998 -1.408800 7 6 0 0.608568 -0.700138 -0.976970 8 1 0 0.348306 -1.416046 -1.733253 9 6 0 0.608689 0.700695 -0.976581 10 1 0 0.348716 1.417008 -1.732574 11 1 0 -0.953578 2.428582 0.028172 12 1 0 -0.954641 -2.428651 0.026861 13 6 0 -0.722643 0.770014 1.454149 14 1 0 0.268717 1.159702 1.761267 15 1 0 -1.441446 1.141596 2.214174 16 6 0 -0.722761 -0.770953 1.453651 17 1 0 0.268614 -1.160994 1.760292 18 1 0 -1.441435 -1.142914 2.213609 19 8 0 1.677820 1.164990 -0.178946 20 8 0 1.677629 -1.165050 -0.179594 21 6 0 2.341749 -0.000237 0.378548 22 1 0 3.383686 -0.000230 0.031574 23 1 0 2.198844 -0.000527 1.466771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390669 0.000000 3 C 2.396766 2.709601 0.000000 4 C 1.406333 2.396794 1.390663 0.000000 5 H 1.085349 2.161864 3.382048 2.165399 0.000000 6 H 2.165406 3.382072 2.161866 1.085347 2.496555 7 C 2.667884 2.144490 2.897080 3.014454 3.320567 8 H 2.707410 2.361451 3.640300 3.363591 3.008406 9 C 3.014582 2.897397 2.144235 2.667762 3.810945 10 H 3.363817 3.640654 2.361525 2.707490 4.015475 11 H 3.390945 3.787900 1.089567 2.160498 4.291591 12 H 2.160486 1.089574 3.787937 3.390975 2.508265 13 C 2.912248 2.539238 1.507424 2.512801 3.992390 14 H 3.845644 3.305733 2.153889 3.394872 4.929191 15 H 3.486943 3.274855 2.129572 2.991045 4.502275 16 C 2.512833 1.507422 2.539238 2.912307 3.477418 17 H 3.394839 2.153875 3.305581 3.845577 4.301482 18 H 2.991251 2.129591 3.275024 3.487224 3.816977 19 O 4.193813 3.772571 2.813670 3.782888 5.095085 20 O 3.783014 2.813936 3.772219 4.193686 4.488104 21 C 4.565946 3.720611 3.720279 4.565814 5.435954 22 H 5.518562 4.697943 4.697629 5.518430 6.315992 23 H 4.807270 3.823840 3.823514 4.807146 5.763842 6 7 8 9 10 6 H 0.000000 7 C 3.810770 0.000000 8 H 4.015248 1.073417 0.000000 9 C 3.320331 1.400833 2.262950 0.000000 10 H 3.008321 2.262911 2.833054 1.073413 0.000000 11 H 2.508304 3.638612 4.424781 2.536888 2.412359 12 H 4.291612 2.537530 2.412683 3.639190 4.425319 13 C 3.477388 3.137485 4.010651 2.772309 3.423684 14 H 4.301495 3.327528 4.341945 2.796798 3.504216 15 H 3.816779 4.216390 5.032586 3.818162 4.342505 16 C 3.992455 2.772250 3.423403 3.137600 4.010893 17 H 4.929114 2.796526 3.503749 3.327463 4.341961 18 H 4.502604 3.818162 4.342291 4.216541 5.032912 19 O 4.487849 2.293217 3.293209 1.412385 2.060046 20 O 5.094911 1.412389 2.060086 2.293213 3.293141 21 C 5.435734 2.308941 3.230795 2.308934 3.230727 22 H 6.315760 3.034520 3.785853 3.034515 3.785740 23 H 5.763641 2.998383 3.958325 2.998379 3.958306 11 12 13 14 15 11 H 0.000000 12 H 4.857233 0.000000 13 C 2.199452 3.510332 0.000000 14 H 2.471372 4.169058 1.108590 0.000000 15 H 2.583206 4.215208 1.110130 1.769212 0.000000 16 C 3.510312 2.199423 1.540967 2.192050 2.180080 17 H 4.168819 2.471455 2.192055 2.320696 2.903831 18 H 4.215415 2.583013 2.180077 2.903666 2.284510 19 O 2.926400 4.459424 2.930056 2.397921 3.931589 20 O 4.458768 2.927141 3.489254 3.340127 4.558439 21 C 4.108662 4.109387 3.337769 2.748605 4.357278 22 H 4.971016 4.971753 4.413494 3.747040 5.417509 23 H 4.231773 4.232445 3.021420 2.271178 3.887772 16 17 18 19 20 16 C 0.000000 17 H 1.108596 0.000000 18 H 1.110128 1.769206 0.000000 19 O 3.489418 3.340166 4.558562 0.000000 20 O 2.929961 2.397602 3.931472 2.330040 0.000000 21 C 3.337824 2.748538 4.357252 1.452362 1.452366 22 H 4.413527 3.746934 5.417453 2.076544 2.076542 23 H 3.021507 2.271261 3.887730 2.082854 2.082858 21 22 23 21 C 0.000000 22 H 1.098191 0.000000 23 H 1.097566 1.861086 0.000000 Stoichiometry C9H12O2 Framework group C1[X(C9H12O2)] Deg. of freedom 63 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 -2.023543 -0.702757 -0.702721 2 6 0 -1.094309 -1.354804 0.100597 3 6 0 -1.093832 1.354797 0.101390 4 6 0 -2.023298 0.703576 -0.702319 5 1 0 -2.618324 -1.247551 -1.428956 6 1 0 -2.617853 1.249004 -1.428261 7 6 0 0.628123 -0.700132 -0.996431 8 1 0 0.367861 -1.416040 -1.752714 9 6 0 0.628244 0.700701 -0.996042 10 1 0 0.368271 1.417014 -1.752035 11 1 0 -0.934023 2.428588 0.008711 12 1 0 -0.935086 -2.428645 0.007400 13 6 0 -0.703088 0.770020 1.434688 14 1 0 0.288272 1.159708 1.741806 15 1 0 -1.421891 1.141602 2.194713 16 6 0 -0.703206 -0.770947 1.434190 17 1 0 0.288169 -1.160988 1.740831 18 1 0 -1.421880 -1.142908 2.194148 19 8 0 1.697375 1.164996 -0.198407 20 8 0 1.697184 -1.165044 -0.199055 21 6 0 2.361304 -0.000231 0.359087 22 1 0 3.403241 -0.000224 0.012113 23 1 0 2.218399 -0.000521 1.447310 --------------------------------------------------------------------- Rotational constants (GHZ): 1.9000565 1.0978508 1.0232279 Standard basis: VSTO-6G (5D, 7F) AO basis set (Overlap normalization): Atom C1 Shell 1 SP 6 bf 1 - 4 -3.823942222483 -1.328017587040 -1.327950330009 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 -2.067944616551 -2.560208081421 0.190100687608 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom C3 Shell 3 SP 6 bf 9 - 12 -2.067042521408 2.560195737850 0.191599240432 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 -3.823478878458 1.329566634537 -1.327190660104 0.1144763441D+02 -0.9737395526D-02 -0.8104943356D-02 0.3296335880D+01 -0.7265876782D-01 -0.1715478915D-01 0.1296531432D+01 -0.1716155198D+00 0.7369785762D-01 0.5925589305D+00 0.1289776243D+00 0.3965149986D+00 0.2948964381D+00 0.7288614510D+00 0.4978084880D+00 0.1514476222D+00 0.3013317422D+00 0.1174825823D+00 Atom H5 Shell 5 S 6 bf 17 - 17 -4.947915561420 -2.357528893150 -2.700335588126 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H6 Shell 6 S 6 bf 18 - 18 -4.947024859340 2.360276332416 -2.699022228463 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom C7 Shell 7 SP 6 bf 19 - 22 1.186980314076 -1.323057736842 -1.882981792499 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 H8 Shell 8 S 6 bf 23 - 23 0.695156227446 -2.675927726354 -3.312149541456 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 C9 Shell 9 SP 6 bf 24 - 27 1.187209330647 1.324132991035 -1.882246689033 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 H10 Shell 10 S 6 bf 28 - 28 0.695931742639 2.677768453217 -3.310866417412 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H11 Shell 11 S 6 bf 29 - 29 -1.765047002106 4.589366610771 0.016461312162 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H12 Shell 12 S 6 bf 30 - 30 -1.767057028238 -4.589473522570 0.013983881202 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 C13 Shell 13 SP 6 bf 31 - 34 -1.328643523500 1.455127258703 2.711167313956 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 H14 Shell 14 S 6 bf 35 - 35 0.544755475663 2.191530601411 3.291536224435 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom H15 Shell 15 S 6 bf 36 - 36 -2.686984241581 2.157315659189 4.147406418102 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 C16 Shell 16 SP 6 bf 37 - 40 -1.328866906877 -1.456878351081 2.710226230341 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 H17 Shell 17 S 6 bf 41 - 41 0.544560237957 -2.193949276245 3.289693741456 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 42 - 42 -2.686964041215 -2.159782588652 4.146338722837 0.4394614777D+01 -0.9737395526D-02 0.1265425314D+01 -0.7265876782D-01 0.4977234584D+00 -0.1716155198D+00 0.2274765370D+00 0.1289776243D+00 0.1132073403D+00 0.7288614510D+00 0.5813899490D-01 0.3013317422D+00 Atom O19 Shell 19 SP 6 bf 43 - 46 3.207574240048 2.201523111369 -0.374934985029 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 O20 Shell 20 SP 6 bf 47 - 50 3.207212704043 -2.201614367251 -0.376159527563 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 C21 Shell 21 SP 6 bf 51 - 54 4.462217922519 -0.000436971760 0.678575995698 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 H22 Shell 22 S 6 bf 55 - 55 6.431193500241 -0.000424011228 0.022890160466 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 H23 Shell 23 S 6 bf 56 - 56 4.192166609424 -0.000984955643 2.735019437205 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 56 symmetry adapted cartesian basis functions of A symmetry. There are 56 symmetry adapted basis functions of A symmetry. 56 basis functions, 336 primitive gaussians, 56 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 383.3682323962 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= 56 RedAO= F EigKep= 0.00D+00 NBF= 56 NBsUse= 56 1.00D-04 EigRej= 0.00D+00 NBFU= 56 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\yhw14\Desktop\TS_DFT_2_new.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=911009. 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) = -0.543300172086E-02 A.U. after 2 cycles NFock= 1 Conv=0.55D-09 -V/T= 0.9999 Range of M.O.s used for correlation: 1 56 NBasis= 56 NAE= 30 NBE= 30 NFC= 0 NFV= 0 NROrb= 56 NOA= 30 NOB= 30 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 24 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=11111111111111111111111 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=890696. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 72. LinEq1: Iter= 0 NonCon= 72 RMS=2.54D-01 Max=4.37D+00 NDo= 72 AX will form 72 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 72 RMS=4.12D-02 Max=2.79D-01 NDo= 72 LinEq1: Iter= 2 NonCon= 72 RMS=5.22D-03 Max=5.71D-02 NDo= 72 LinEq1: Iter= 3 NonCon= 72 RMS=9.31D-04 Max=1.14D-02 NDo= 72 LinEq1: Iter= 4 NonCon= 72 RMS=2.37D-04 Max=3.21D-03 NDo= 72 LinEq1: Iter= 5 NonCon= 72 RMS=4.54D-05 Max=4.64D-04 NDo= 72 LinEq1: Iter= 6 NonCon= 72 RMS=7.17D-06 Max=5.73D-05 NDo= 72 LinEq1: Iter= 7 NonCon= 69 RMS=1.06D-06 Max=8.45D-06 NDo= 72 LinEq1: Iter= 8 NonCon= 48 RMS=1.26D-07 Max=1.24D-06 NDo= 72 LinEq1: Iter= 9 NonCon= 7 RMS=2.27D-08 Max=2.66D-07 NDo= 72 LinEq1: Iter= 10 NonCon= 0 RMS=5.52D-09 Max=5.97D-08 NDo= 72 Linear equations converged to 1.000D-08 1.000D-07 after 10 iterations. Isotropic polarizability for W= 0.000000 83.32 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) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94750 Alpha occ. eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76469 Alpha occ. eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 Alpha occ. eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 Alpha occ. eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 Alpha occ. eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 Alpha virt. eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 Alpha virt. eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 Alpha virt. eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 Alpha virt. eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 Alpha virt. eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 Alpha virt. eigenvalues -- 0.23990 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -1.16990 -1.08390 -1.06195 -0.97187 -0.94750 1 1 C 1S 0.05038 0.35474 0.01504 0.14078 0.38481 2 1PX 0.02396 0.08929 0.00892 0.01438 -0.01166 3 1PY 0.00885 0.06367 -0.01133 0.03199 0.09495 4 1PZ 0.01353 0.07423 0.00401 -0.03795 -0.02300 5 2 C 1S 0.07570 0.34942 0.04560 -0.01426 0.04403 6 1PX 0.01825 -0.03885 0.01517 -0.02021 -0.12742 7 1PY 0.02593 0.10882 -0.00249 -0.00163 0.03218 8 1PZ 0.00112 0.00653 -0.00276 -0.13296 -0.13713 9 3 C 1S 0.07572 0.34946 -0.04558 -0.01406 0.04345 10 1PX 0.01826 -0.03889 -0.01518 -0.02021 -0.12739 11 1PY -0.02593 -0.10881 -0.00251 0.00173 -0.03209 12 1PZ 0.00110 0.00646 0.00277 -0.13298 -0.13714 13 4 C 1S 0.05039 0.35476 -0.01501 0.14088 0.38451 14 1PX 0.02396 0.08928 -0.00891 0.01441 -0.01179 15 1PY -0.00887 -0.06373 -0.01133 -0.03190 -0.09515 16 1PZ 0.01353 0.07420 -0.00401 -0.03794 -0.02313 17 5 H 1S 0.01265 0.10626 0.00634 0.06569 0.16461 18 6 H 1S 0.01265 0.10626 -0.00633 0.06573 0.16446 19 7 C 1S 0.29183 0.07907 0.15746 0.36397 -0.22052 20 1PX 0.13047 -0.09779 0.11554 -0.00269 -0.01713 21 1PY 0.07003 0.01765 -0.11108 0.07832 -0.04174 22 1PZ 0.10480 -0.00692 0.08463 -0.04910 0.00416 23 8 H 1S 0.07242 0.05048 0.06544 0.16180 -0.08335 24 9 C 1S 0.29184 0.07910 -0.15747 0.36401 -0.22062 25 1PX 0.13046 -0.09779 -0.11556 -0.00273 -0.01706 26 1PY -0.07010 -0.01762 -0.11101 -0.07827 0.04167 27 1PZ 0.10476 -0.00691 -0.08469 -0.04915 0.00419 28 10 H 1S 0.07243 0.05048 -0.06545 0.16184 -0.08344 29 11 H 1S 0.02721 0.11188 -0.02572 0.00015 -0.00071 30 12 H 1S 0.02719 0.11186 0.02572 0.00004 -0.00043 31 13 C 1S 0.08110 0.32368 -0.02499 -0.30785 -0.28385 32 1PX 0.01142 -0.03523 -0.00482 -0.00651 -0.03091 33 1PY -0.01307 -0.04994 -0.01503 0.05629 0.05006 34 1PZ -0.02367 -0.07935 0.01047 -0.03811 -0.04058 35 14 H 1S 0.04719 0.11256 -0.02050 -0.14375 -0.13437 36 15 H 1S 0.02516 0.12582 -0.00897 -0.14066 -0.12419 37 16 C 1S 0.08110 0.32366 0.02504 -0.30793 -0.28357 38 1PX 0.01142 -0.03522 0.00482 -0.00651 -0.03095 39 1PY 0.01309 0.05001 -0.01502 -0.05621 -0.05019 40 1PZ -0.02366 -0.07931 -0.01048 -0.03811 -0.04071 41 17 H 1S 0.04719 0.11255 0.02052 -0.14378 -0.13424 42 18 H 1S 0.02515 0.12580 0.00899 -0.14070 -0.12407 43 19 O 1S 0.47129 -0.14691 -0.62424 -0.04714 0.05207 44 1PX -0.05744 -0.03528 0.05468 -0.16517 0.14871 45 1PY -0.21078 0.05208 0.08856 0.04785 -0.05379 46 1PZ -0.03227 -0.00506 0.03466 -0.15667 0.10291 47 20 O 1S 0.47129 -0.14696 0.62424 -0.04706 0.05195 48 1PX -0.05740 -0.03528 -0.05466 -0.16515 0.14865 49 1PY 0.21081 -0.05208 0.08859 -0.04772 0.05368 50 1PZ -0.03215 -0.00508 -0.03461 -0.15669 0.10290 51 21 C 1S 0.33186 -0.11911 0.00000 -0.34960 0.29615 52 1PX -0.15156 0.02326 -0.00002 -0.02436 0.03453 53 1PY 0.00005 -0.00001 -0.25060 -0.00001 0.00004 54 1PZ -0.11791 0.04122 -0.00007 -0.04427 0.00185 55 22 H 1S 0.10119 -0.04738 0.00000 -0.15741 0.14578 56 23 H 1S 0.10829 -0.02763 0.00000 -0.18248 0.12001 6 7 8 9 10 O O O O O Eigenvalues -- -0.94382 -0.87095 -0.80574 -0.78358 -0.76469 1 1 C 1S -0.23752 -0.07765 0.00977 -0.29741 -0.19334 2 1PX -0.07873 0.02542 0.00868 -0.01656 0.17507 3 1PY 0.16951 -0.01740 -0.00556 0.19924 -0.22357 4 1PZ -0.06386 -0.01098 -0.02740 0.01133 0.15032 5 2 C 1S -0.45392 -0.02353 -0.05763 -0.06514 0.36560 6 1PX 0.03374 0.04073 0.02487 0.17618 0.02621 7 1PY 0.01884 0.00080 -0.00315 -0.00874 -0.13715 8 1PZ -0.00211 -0.01770 -0.11102 0.23801 -0.01598 9 3 C 1S 0.45396 -0.02357 0.05750 0.06512 0.36561 10 1PX -0.03387 0.04074 -0.02490 -0.17616 0.02627 11 1PY 0.01883 -0.00081 -0.00329 -0.00855 0.13716 12 1PZ 0.00200 -0.01772 0.11104 -0.23802 -0.01588 13 4 C 1S 0.23789 -0.07766 -0.00970 0.29743 -0.19335 14 1PX 0.07877 0.02542 -0.00873 0.01663 0.17514 15 1PY 0.16935 0.01738 -0.00566 0.19921 0.22342 16 1PZ 0.06395 -0.01098 0.02737 -0.01123 0.15045 17 5 H 1S -0.10899 -0.03512 0.01380 -0.19244 -0.13854 18 6 H 1S 0.10915 -0.03512 -0.01377 0.19245 -0.13854 19 7 C 1S -0.08273 0.26142 0.33698 0.09355 -0.04190 20 1PX 0.05056 -0.11497 0.02721 0.02450 -0.06284 21 1PY 0.05898 0.21541 -0.22898 -0.06341 -0.08151 22 1PZ -0.00116 -0.11219 -0.03624 0.00894 0.03020 23 8 H 1S -0.07194 0.10568 0.25180 0.05403 0.01558 24 9 C 1S 0.08231 0.26140 -0.33694 -0.09357 -0.04202 25 1PX -0.05061 -0.11500 -0.02724 -0.02453 -0.06287 26 1PY 0.05906 -0.21534 -0.22903 -0.06338 0.08142 27 1PZ 0.00122 -0.11231 0.03612 -0.00897 0.03027 28 10 H 1S 0.07176 0.10567 -0.25180 -0.05403 0.01547 29 11 H 1S 0.21778 -0.00844 0.01272 0.01914 0.25250 30 12 H 1S -0.21778 -0.00842 -0.01286 -0.01916 0.25249 31 13 C 1S 0.23438 -0.02638 0.17101 -0.31601 -0.15476 32 1PX -0.02800 0.02642 -0.01189 -0.02755 -0.03883 33 1PY 0.13940 0.00030 0.09395 -0.17131 0.15159 34 1PZ -0.07888 -0.00223 0.00729 -0.03232 -0.19131 35 14 H 1S 0.10592 0.00699 0.09159 -0.19323 -0.08797 36 15 H 1S 0.11094 -0.02197 0.10085 -0.17609 -0.10277 37 16 C 1S -0.23464 -0.02634 -0.17096 0.31601 -0.15478 38 1PX 0.02802 0.02641 0.01192 0.02753 -0.03888 39 1PY 0.13930 -0.00033 0.09400 -0.17133 -0.15145 40 1PZ 0.07893 -0.00224 -0.00719 0.03221 -0.19140 41 17 H 1S -0.10604 0.00701 -0.09157 0.19323 -0.08798 42 18 H 1S -0.11105 -0.02194 -0.10082 0.17610 -0.10279 43 19 O 1S -0.09095 -0.37412 0.10977 0.04682 0.03743 44 1PX -0.05499 0.09075 0.28284 0.11640 0.01525 45 1PY 0.02223 -0.16768 -0.06263 -0.02361 0.03603 46 1PZ -0.02387 0.07006 0.24507 0.06974 0.03442 47 20 O 1S 0.09099 -0.37412 -0.10978 -0.04679 0.03741 48 1PX 0.05526 0.09077 -0.28287 -0.11640 0.01513 49 1PY 0.02230 0.16762 -0.06243 -0.02357 -0.03608 50 1PZ 0.02410 0.07015 -0.24512 -0.06974 0.03428 51 21 C 1S 0.00028 0.43117 -0.00001 0.00000 0.04225 52 1PX 0.00003 0.09797 0.00001 0.00001 0.02503 53 1PY -0.06686 -0.00003 0.27615 0.10148 0.00005 54 1PZ 0.00000 0.08086 0.00007 0.00003 0.01774 55 22 H 1S 0.00014 0.23012 -0.00001 0.00000 0.03096 56 23 H 1S 0.00013 0.23110 -0.00001 0.00000 0.02120 11 12 13 14 15 O O O O O Eigenvalues -- -0.65775 -0.64637 -0.62452 -0.59963 -0.57201 1 1 C 1S 0.01426 0.02944 -0.03583 -0.23071 -0.01930 2 1PX -0.06886 -0.07042 0.19176 0.12893 0.05212 3 1PY -0.06253 -0.03260 0.19559 0.13111 -0.06945 4 1PZ -0.11715 -0.16563 0.15874 0.10413 -0.04297 5 2 C 1S -0.02668 -0.01471 -0.05587 0.22117 -0.00929 6 1PX 0.01835 0.11311 0.03108 0.13852 -0.00541 7 1PY -0.12928 -0.12151 0.29057 -0.17469 -0.02456 8 1PZ -0.03995 -0.06281 -0.01501 -0.00387 -0.08082 9 3 C 1S -0.02668 -0.01463 -0.05582 -0.22117 -0.00938 10 1PX 0.01839 0.11326 0.03100 -0.13862 -0.00537 11 1PY 0.12933 0.12160 -0.29050 -0.17463 0.02455 12 1PZ -0.03987 -0.06272 -0.01516 0.00377 -0.08085 13 4 C 1S 0.01426 0.02932 -0.03591 0.23071 -0.01928 14 1PX -0.06884 -0.07037 0.19171 -0.12888 0.05214 15 1PY 0.06262 0.03265 -0.19579 0.13125 0.06946 16 1PZ -0.11712 -0.16559 0.15865 -0.10406 -0.04298 17 5 H 1S 0.10090 0.11992 -0.21938 -0.25446 0.01380 18 6 H 1S 0.10090 0.11982 -0.21944 0.25447 0.01384 19 7 C 1S 0.07134 0.01613 0.04091 0.03966 0.02156 20 1PX -0.05314 -0.09263 -0.14232 -0.10808 -0.25453 21 1PY -0.25465 -0.06642 -0.09476 -0.02864 0.18061 22 1PZ -0.25147 0.13362 -0.03164 -0.05790 -0.20281 23 8 H 1S 0.26671 0.00221 0.09423 0.08635 0.07203 24 9 C 1S 0.07133 0.01611 0.04090 -0.03961 0.02174 25 1PX -0.05309 -0.09265 -0.14225 0.10804 -0.25473 26 1PY 0.25479 0.06635 0.09479 -0.02867 -0.18035 27 1PZ -0.25135 0.13367 -0.03156 0.05785 -0.20314 28 10 H 1S 0.26671 0.00218 0.09419 -0.08628 0.07231 29 11 H 1S 0.07863 0.08659 -0.20880 -0.24497 0.01430 30 12 H 1S 0.07861 0.08646 -0.20888 0.24497 0.01438 31 13 C 1S 0.03708 -0.02637 -0.01677 0.16836 0.00858 32 1PX 0.01443 0.23287 0.02051 0.00297 0.01558 33 1PY 0.03130 0.06315 -0.14508 0.06474 -0.02055 34 1PZ 0.12965 0.02853 -0.14810 0.17462 0.08617 35 14 H 1S 0.05291 0.16719 -0.04685 0.12668 0.02213 36 15 H 1S 0.07539 -0.08128 -0.11861 0.17288 0.03359 37 16 C 1S 0.03706 -0.02629 -0.01672 -0.16839 0.00852 38 1PX 0.01442 0.23285 0.02056 -0.00301 0.01554 39 1PY -0.03137 -0.06324 0.14515 0.06479 0.02052 40 1PZ 0.12961 0.02853 -0.14799 -0.17457 0.08611 41 17 H 1S 0.05288 0.16724 -0.04678 -0.12666 0.02205 42 18 H 1S 0.07539 -0.08118 -0.11860 -0.17287 0.03355 43 19 O 1S 0.14362 -0.00056 0.12568 0.02638 0.15316 44 1PX 0.11175 -0.23594 -0.02285 -0.12732 0.31787 45 1PY 0.27357 0.06620 0.21351 0.04271 0.00389 46 1PZ -0.09814 0.21832 0.10829 -0.11785 0.29420 47 20 O 1S 0.14362 -0.00056 0.12567 -0.02634 0.15324 48 1PX 0.11168 -0.23597 -0.02282 0.12722 0.31762 49 1PY -0.27354 -0.06629 -0.21355 0.04256 -0.00423 50 1PZ -0.09831 0.21825 0.10824 0.11801 0.29404 51 21 C 1S 0.09886 0.01922 0.03062 0.00000 -0.14285 52 1PX 0.32121 -0.22116 0.05173 -0.00011 -0.31593 53 1PY -0.00003 -0.00008 -0.00011 -0.15656 0.00023 54 1PZ 0.05324 0.41433 0.23582 0.00012 -0.15181 55 22 H 1S 0.23987 -0.20487 0.00456 -0.00009 -0.25921 56 23 H 1S 0.07022 0.30829 0.16750 0.00012 -0.15712 16 17 18 19 20 O O O O O Eigenvalues -- -0.57092 -0.55800 -0.52432 -0.50339 -0.50087 1 1 C 1S -0.05166 0.00173 -0.00945 0.01729 0.01887 2 1PX 0.03367 0.00226 -0.24121 0.18614 0.03783 3 1PY 0.02465 0.11421 0.27992 0.02400 0.16958 4 1PZ 0.07534 -0.12483 -0.07037 0.24704 0.07105 5 2 C 1S 0.11592 0.02149 0.01444 0.08574 -0.00386 6 1PX -0.01817 0.20346 0.15325 -0.15789 0.00623 7 1PY -0.06126 0.01617 -0.04547 0.38779 -0.01173 8 1PZ 0.04902 0.02948 0.35745 0.06322 0.01677 9 3 C 1S -0.11594 0.02132 0.01449 -0.08574 -0.00376 10 1PX 0.01800 0.20344 0.15321 0.15818 0.00597 11 1PY -0.06130 -0.01633 0.04509 0.38778 0.01141 12 1PZ -0.04902 0.02948 0.35749 -0.06287 0.01690 13 4 C 1S 0.05168 0.00184 -0.00947 -0.01729 0.01886 14 1PX -0.03366 0.00211 -0.24123 -0.18617 0.03794 15 1PY 0.02469 -0.11408 -0.27982 0.02395 -0.16966 16 1PZ -0.07516 -0.12502 -0.07044 -0.24707 0.07126 17 5 H 1S -0.08439 0.01867 0.02547 -0.19952 -0.10391 18 6 H 1S 0.08432 0.01884 0.02537 0.19945 -0.10414 19 7 C 1S -0.19175 -0.03211 0.03617 0.03516 -0.06866 20 1PX 0.17358 -0.05625 -0.03748 0.02212 0.08306 21 1PY 0.11829 0.02006 0.06596 -0.00366 -0.37822 22 1PZ 0.25309 0.04600 -0.06037 -0.03290 -0.18579 23 8 H 1S -0.31460 -0.03742 0.01934 0.02180 0.23004 24 9 C 1S 0.19176 -0.03198 0.03619 -0.03523 -0.06865 25 1PX -0.17328 -0.05634 -0.03750 -0.02212 0.08321 26 1PY 0.11862 -0.02000 -0.06590 -0.00320 0.37830 27 1PZ -0.25290 0.04584 -0.06043 0.03274 -0.18573 28 10 H 1S 0.31457 -0.03724 0.01938 -0.02152 0.23010 29 11 H 1S -0.09273 0.02005 0.03736 0.26621 0.01274 30 12 H 1S 0.09267 0.02017 0.03742 -0.26617 0.01296 31 13 C 1S 0.07155 0.02984 -0.00610 -0.03420 -0.00920 32 1PX 0.03910 0.37891 -0.19588 0.19717 0.07112 33 1PY 0.02609 -0.00860 0.26785 0.01269 0.07335 34 1PZ 0.10051 -0.20926 -0.22515 0.13319 0.00877 35 14 H 1S 0.08442 0.18900 -0.10314 0.14743 0.06226 36 15 H 1S 0.07035 -0.26056 0.04169 -0.04027 -0.01847 37 16 C 1S -0.07159 0.02974 -0.00610 0.03421 -0.00923 38 1PX -0.03933 0.37885 -0.19590 -0.19733 0.07142 39 1PY 0.02618 0.00871 -0.26768 0.01282 -0.07338 40 1PZ -0.10046 -0.20944 -0.22525 -0.13324 0.00882 41 17 H 1S -0.08455 0.18890 -0.10308 -0.14754 0.06248 42 18 H 1S -0.07026 -0.26065 0.04166 0.04029 -0.01857 43 19 O 1S -0.08276 0.00321 0.04431 0.01769 -0.12838 44 1PX 0.27853 0.12105 0.04548 -0.06778 0.01430 45 1PY -0.12354 -0.01069 0.06042 0.07593 -0.29015 46 1PZ 0.16003 -0.06707 0.07994 0.10108 -0.06331 47 20 O 1S 0.08265 0.00327 0.04433 -0.01785 -0.12839 48 1PX -0.27895 0.12088 0.04547 0.06780 0.01412 49 1PY -0.12347 0.01061 -0.06051 0.07636 0.29018 50 1PZ -0.16027 -0.06712 0.07988 -0.10104 -0.06287 51 21 C 1S 0.00008 -0.04241 -0.00936 0.00004 0.06155 52 1PX 0.00009 0.16944 -0.03565 -0.00023 -0.35321 53 1PY 0.33312 0.00017 0.00001 -0.03267 0.00005 54 1PZ 0.00035 -0.31614 0.06649 -0.00010 -0.10015 55 22 H 1S 0.00003 0.16526 -0.04650 -0.00012 -0.20866 56 23 H 1S 0.00021 -0.24257 0.03332 -0.00003 0.00032 21 22 23 24 25 O O O O O Eigenvalues -- -0.49232 -0.48980 -0.47426 -0.46325 -0.43306 1 1 C 1S -0.04981 0.01921 -0.03628 0.03286 -0.03489 2 1PX -0.14922 0.00556 -0.09588 -0.12823 0.11430 3 1PY -0.27623 -0.00572 -0.00178 -0.13906 0.00585 4 1PZ -0.14288 -0.02196 -0.01923 0.20987 0.11048 5 2 C 1S 0.01072 0.00472 -0.01376 0.01672 -0.03818 6 1PX 0.03084 0.05484 -0.08392 -0.21102 -0.15271 7 1PY 0.07751 0.05145 -0.21814 0.03128 -0.11163 8 1PZ 0.09083 -0.01557 0.06874 0.11256 -0.19975 9 3 C 1S 0.01074 -0.00473 0.01376 0.01675 0.03819 10 1PX 0.03067 -0.05492 0.08395 -0.21095 0.15269 11 1PY -0.07755 0.05154 -0.21809 -0.03116 -0.11173 12 1PZ 0.09085 0.01552 -0.06887 0.11262 0.19971 13 4 C 1S -0.04984 -0.01916 0.03627 0.03287 0.03488 14 1PX -0.14911 -0.00544 0.09590 -0.12827 -0.11431 15 1PY 0.27635 -0.00594 -0.00196 0.13900 0.00586 16 1PZ -0.14263 0.02215 0.01915 0.20985 -0.11050 17 5 H 1S 0.21424 0.02189 0.03014 0.02042 -0.14133 18 6 H 1S 0.21417 -0.02209 -0.03017 0.02051 0.14131 19 7 C 1S -0.01084 0.07852 0.00359 -0.01106 0.01931 20 1PX -0.00330 0.06743 0.17479 0.23581 -0.05473 21 1PY -0.12811 0.02958 0.03144 0.18119 -0.01857 22 1PZ -0.04964 0.19022 -0.06359 -0.23226 0.04650 23 8 H 1S 0.08643 -0.08730 -0.01574 -0.03595 0.01336 24 9 C 1S -0.01091 -0.07849 -0.00361 -0.01109 -0.01930 25 1PX -0.00329 -0.06740 -0.17481 0.23579 0.05466 26 1PY 0.12817 0.02937 0.03165 -0.18112 -0.01851 27 1PZ -0.04983 -0.19014 0.06357 -0.23230 -0.04646 28 10 H 1S 0.08654 0.08712 0.01584 -0.03596 -0.01334 29 11 H 1S -0.05420 0.03210 -0.14365 -0.05214 -0.06756 30 12 H 1S -0.05421 -0.03206 0.14372 -0.05221 0.06764 31 13 C 1S 0.07684 0.00361 0.01638 0.00294 0.02702 32 1PX -0.10275 -0.10187 0.21854 0.19455 0.21468 33 1PY -0.35703 0.00675 -0.01116 0.07764 0.01844 34 1PZ -0.27608 0.05710 -0.11462 -0.09560 -0.33315 35 14 H 1S -0.17764 -0.06020 0.14732 0.14011 0.08575 36 15 H 1S -0.14178 0.08144 -0.16236 -0.13148 -0.28049 37 16 C 1S 0.07683 -0.00370 -0.01635 0.00298 -0.02703 38 1PX -0.10243 0.10201 -0.21855 0.19432 -0.21472 39 1PY 0.35723 0.00631 -0.01090 -0.07761 0.01840 40 1PZ -0.27590 -0.05684 0.11458 -0.09552 0.33320 41 17 H 1S -0.17743 0.06044 -0.14744 0.14001 -0.08587 42 18 H 1S -0.14199 -0.08130 0.16228 -0.13126 0.28051 43 19 O 1S -0.02829 0.18112 0.07013 0.03587 -0.00047 44 1PX 0.00005 0.24880 -0.19506 0.15012 0.21360 45 1PY -0.07220 0.52852 0.27061 0.08540 -0.00779 46 1PZ 0.00800 -0.11965 0.37892 -0.16062 -0.27530 47 20 O 1S -0.02847 -0.18103 -0.07017 0.03587 0.00046 48 1PX -0.00029 -0.24869 0.19510 0.15024 -0.21365 49 1PY 0.07270 0.52830 0.27090 -0.08536 -0.00790 50 1PZ 0.00830 0.11995 -0.37881 -0.16078 0.27536 51 21 C 1S 0.03248 -0.00004 0.00002 -0.04677 0.00001 52 1PX -0.11597 0.00010 -0.00008 -0.07384 0.00001 53 1PY -0.00010 -0.21957 -0.07729 -0.00007 -0.00724 54 1PZ 0.00500 -0.00003 -0.00004 0.24114 -0.00003 55 22 H 1S -0.07133 0.00006 -0.00004 -0.15799 0.00002 56 23 H 1S 0.01921 0.00000 0.00001 0.20761 -0.00003 26 27 28 29 30 O O O O O Eigenvalues -- -0.42410 -0.42274 -0.39271 -0.30820 -0.30190 1 1 C 1S -0.00167 0.00100 0.02780 0.00680 0.00555 2 1PX 0.20925 -0.01082 -0.31976 -0.19389 0.24272 3 1PY -0.00648 -0.28803 0.03888 -0.04074 0.02300 4 1PZ 0.14598 0.02136 0.34861 0.26110 -0.19927 5 2 C 1S 0.00357 -0.02605 -0.03118 -0.05276 0.01064 6 1PX -0.09076 -0.07432 -0.17470 -0.41405 -0.05178 7 1PY -0.00789 0.27523 -0.13431 -0.14885 -0.02121 8 1PZ -0.29378 0.06838 0.05934 0.25735 0.04431 9 3 C 1S -0.00363 -0.02605 -0.03118 0.05269 0.01085 10 1PX 0.09063 -0.07455 -0.17461 0.41412 -0.05027 11 1PY -0.00858 -0.27529 0.13434 -0.14899 0.02068 12 1PZ 0.29386 0.06771 0.05936 -0.25754 0.04336 13 4 C 1S 0.00167 0.00100 0.02781 -0.00682 0.00552 14 1PX -0.20922 -0.01034 -0.31977 0.19301 0.24348 15 1PY -0.00582 0.28804 -0.03896 -0.04055 -0.02312 16 1PZ -0.14597 0.02176 0.34857 -0.26040 -0.20025 17 5 H 1S -0.18267 0.11901 -0.04913 -0.04889 -0.01181 18 6 H 1S 0.18287 0.11870 -0.04913 0.04894 -0.01165 19 7 C 1S -0.03265 0.02038 0.04822 -0.00239 -0.06841 20 1PX 0.06034 -0.09820 -0.06347 0.12950 0.33625 21 1PY 0.03037 -0.11271 -0.04021 -0.01504 0.09819 22 1PZ -0.00807 0.05167 0.00320 -0.16744 -0.30442 23 8 H 1S -0.04383 0.06275 0.06764 0.09651 0.01260 24 9 C 1S 0.03269 0.02036 0.04821 0.00263 -0.06844 25 1PX -0.06049 -0.09811 -0.06346 -0.13070 0.33577 26 1PY 0.03058 0.11266 0.04022 -0.01471 -0.09815 27 1PZ 0.00815 0.05170 0.00322 0.16848 -0.30383 28 10 H 1S 0.04395 0.06271 0.06763 -0.09656 0.01226 29 11 H 1S -0.01725 -0.26598 0.07853 -0.03215 0.01824 30 12 H 1S 0.01677 -0.26597 0.07855 0.03206 0.01832 31 13 C 1S -0.00808 -0.01463 -0.01373 0.02605 0.02736 32 1PX -0.32675 0.02020 0.07665 -0.12534 -0.00614 33 1PY 0.01080 0.38218 -0.14732 -0.01171 -0.00330 34 1PZ -0.20212 -0.03883 0.03460 0.04596 -0.06224 35 14 H 1S -0.27543 0.10691 0.02088 -0.09889 0.00316 36 15 H 1S 0.05970 0.06484 -0.07326 0.13462 -0.02428 37 16 C 1S 0.00806 -0.01465 -0.01373 -0.02615 0.02727 38 1PX 0.32681 0.01937 0.07673 0.12538 -0.00574 39 1PY 0.00988 -0.38217 0.14728 -0.01179 0.00330 40 1PZ 0.20205 -0.03934 0.03464 -0.04577 -0.06240 41 17 H 1S 0.27561 0.10631 0.02091 0.09893 0.00351 42 18 H 1S -0.05952 0.06510 -0.07332 -0.13453 -0.02475 43 19 O 1S 0.00470 -0.01627 -0.00316 0.00601 0.00175 44 1PX -0.13260 -0.10042 -0.18320 0.10368 -0.23868 45 1PY 0.03934 -0.03589 0.00331 0.00165 0.01280 46 1PZ 0.22896 0.12360 0.28275 -0.12234 0.30114 47 20 O 1S -0.00474 -0.01627 -0.00315 -0.00603 0.00172 48 1PX 0.13241 -0.10059 -0.18316 -0.10275 -0.23904 49 1PY 0.03951 0.03581 -0.00345 0.00165 -0.01293 50 1PZ -0.22869 0.12391 0.28270 0.12118 0.30158 51 21 C 1S 0.00002 0.01466 0.00326 0.00005 -0.02336 52 1PX 0.00004 0.04338 0.09904 -0.00019 0.09256 53 1PY 0.01704 0.00002 0.00004 -0.00795 -0.00002 54 1PZ -0.00014 -0.14758 -0.17303 0.00008 -0.04132 55 22 H 1S 0.00009 0.09699 0.16402 -0.00026 0.13193 56 23 H 1S -0.00013 -0.12833 -0.19056 0.00024 -0.12305 31 32 33 34 35 V V V V V Eigenvalues -- 0.01160 0.01458 0.05898 0.07900 0.08625 1 1 C 1S 0.00950 -0.00180 -0.00058 -0.00890 -0.03851 2 1PX -0.29666 -0.20894 -0.10870 -0.02414 0.31757 3 1PY -0.01231 -0.04200 0.00400 0.00090 0.00245 4 1PZ 0.26450 0.19551 0.08893 0.01228 -0.31249 5 2 C 1S -0.01201 0.08545 0.00783 0.00914 -0.06426 6 1PX -0.01088 0.46493 0.03575 0.02513 -0.33836 7 1PY -0.00736 0.16421 0.01005 0.00579 -0.12355 8 1PZ 0.02375 -0.29555 -0.01346 -0.01316 0.18221 9 3 C 1S 0.01138 0.08551 -0.00783 0.00913 0.06426 10 1PX 0.00746 0.46489 -0.03570 0.02502 0.33841 11 1PY -0.00613 -0.16431 0.01004 -0.00574 -0.12366 12 1PZ -0.02158 -0.29576 0.01344 -0.01311 -0.18232 13 4 C 1S -0.00949 -0.00186 0.00058 -0.00892 0.03851 14 1PX 0.29821 -0.20664 0.10869 -0.02405 -0.31759 15 1PY -0.01258 0.04186 0.00402 -0.00090 0.00240 16 1PZ -0.26594 0.19348 -0.08890 0.01217 0.31251 17 5 H 1S -0.00572 0.03711 0.00099 0.00224 -0.00831 18 6 H 1S 0.00545 0.03716 -0.00098 0.00224 0.00833 19 7 C 1S 0.14040 -0.03556 -0.06167 -0.14436 0.06310 20 1PX -0.31077 0.19921 -0.31339 -0.23749 -0.26494 21 1PY -0.11524 0.02751 0.14007 0.08406 -0.03815 22 1PZ 0.38463 -0.12567 -0.09161 -0.18439 0.18814 23 8 H 1S -0.09963 -0.03847 0.08549 0.01402 -0.01665 24 9 C 1S -0.14016 -0.03659 0.06164 -0.14434 -0.06317 25 1PX 0.30925 0.20142 0.31342 -0.23764 0.26498 26 1PY -0.11489 -0.02836 0.13993 -0.08392 -0.03812 27 1PZ -0.38368 -0.12847 0.09167 -0.18439 -0.18821 28 10 H 1S 0.09995 -0.03773 -0.08547 0.01401 0.01670 29 11 H 1S 0.01008 -0.01205 -0.00011 -0.00023 0.02695 30 12 H 1S -0.00995 -0.01217 0.00011 -0.00022 -0.02689 31 13 C 1S 0.02884 -0.02130 -0.00256 0.00747 0.00622 32 1PX -0.01688 -0.01448 -0.01596 0.00828 0.00961 33 1PY 0.02893 0.02189 0.00744 0.00518 -0.08134 34 1PZ -0.06282 0.03196 -0.01851 0.00200 0.03774 35 14 H 1S -0.00480 -0.03918 0.00509 -0.00522 -0.02794 36 15 H 1S -0.01122 0.08940 -0.00337 -0.00193 0.06963 37 16 C 1S -0.02869 -0.02154 0.00256 0.00748 -0.00624 38 1PX 0.01701 -0.01436 0.01597 0.00830 -0.00962 39 1PY 0.02905 -0.02172 0.00743 -0.00516 -0.08133 40 1PZ 0.06260 0.03242 0.01852 0.00201 -0.03778 41 17 H 1S 0.00507 -0.03917 -0.00510 -0.00524 0.02795 42 18 H 1S 0.01058 0.08949 0.00338 -0.00191 -0.06960 43 19 O 1S 0.05055 -0.01090 -0.19323 0.16565 -0.01843 44 1PX -0.11895 -0.00030 -0.03123 -0.12055 -0.04344 45 1PY -0.08186 0.01321 0.30103 -0.40802 0.02583 46 1PZ 0.10288 0.07394 -0.01355 -0.07687 0.05654 47 20 O 1S -0.05047 -0.01130 0.19324 0.16561 0.01848 48 1PX 0.11896 0.00054 0.03127 -0.12051 0.04347 49 1PY -0.08172 -0.01388 0.30107 0.40803 0.02602 50 1PZ -0.10349 0.07320 0.01372 -0.07663 -0.05649 51 21 C 1S 0.00004 -0.01097 -0.00003 -0.32594 -0.00009 52 1PX -0.00004 0.00953 0.00009 0.35091 0.00010 53 1PY -0.16372 -0.00065 0.65036 -0.00016 0.04096 54 1PZ -0.00011 0.01919 0.00021 0.29226 0.00009 55 22 H 1S -0.00003 0.00629 0.00000 0.09262 0.00001 56 23 H 1S 0.00010 -0.02482 0.00000 0.08409 0.00001 36 37 38 39 40 V V V V V Eigenvalues -- 0.10959 0.15053 0.15320 0.15900 0.16613 1 1 C 1S 0.00538 -0.00985 -0.00042 -0.00023 0.00457 2 1PX 0.01869 0.02552 0.10638 0.02162 -0.01261 3 1PY 0.00260 0.12897 -0.01434 -0.01568 0.02385 4 1PZ -0.01334 -0.06659 0.06648 -0.00847 0.00406 5 2 C 1S -0.00417 0.07536 0.17602 0.00237 0.00744 6 1PX -0.02839 -0.05754 0.15629 -0.00846 -0.00461 7 1PY -0.00637 0.13085 0.13325 -0.00880 0.00539 8 1PZ 0.01757 0.15163 0.39511 0.02095 0.00648 9 3 C 1S -0.00417 -0.07543 0.17602 -0.00234 -0.00747 10 1PX -0.02845 0.05757 0.15627 0.00850 0.00462 11 1PY 0.00640 0.13094 -0.13347 -0.00883 0.00538 12 1PZ 0.01760 -0.15177 0.39503 -0.02089 -0.00650 13 4 C 1S 0.00537 0.00983 -0.00042 0.00023 -0.00457 14 1PX 0.01874 -0.02554 0.10639 -0.02161 0.01262 15 1PY -0.00260 0.12892 0.01435 -0.01568 0.02386 16 1PZ -0.01339 0.06664 0.06652 0.00848 -0.00403 17 5 H 1S -0.00348 0.06585 0.14796 0.00092 0.00663 18 6 H 1S -0.00348 -0.06591 0.14793 -0.00089 -0.00663 19 7 C 1S 0.13379 0.00734 0.00386 0.41081 0.29503 20 1PX 0.25375 -0.00720 0.00307 0.27602 -0.17482 21 1PY -0.11324 0.00823 -0.00496 0.13007 0.48645 22 1PZ 0.25964 0.00857 -0.01797 0.14455 -0.20237 23 8 H 1S 0.13067 0.00641 -0.01163 -0.10761 -0.13447 24 9 C 1S 0.13381 -0.00734 0.00391 -0.41077 -0.29501 25 1PX 0.25368 0.00721 0.00313 -0.27602 0.17489 26 1PY 0.11305 0.00824 0.00495 0.13024 0.48634 27 1PZ 0.25975 -0.00858 -0.01793 -0.14450 0.20264 28 10 H 1S 0.13067 -0.00643 -0.01162 0.10755 0.13443 29 11 H 1S -0.00471 -0.14434 0.00273 0.00080 -0.01744 30 12 H 1S -0.00470 0.14436 0.00283 -0.00078 0.01747 31 13 C 1S 0.00011 -0.14771 -0.13345 0.01455 0.01618 32 1PX 0.00533 -0.02825 0.10857 -0.00317 -0.00087 33 1PY -0.00056 0.60267 -0.09774 -0.00713 -0.01899 34 1PZ 0.00449 -0.10806 0.40901 -0.01343 -0.01149 35 14 H 1S -0.00276 -0.06791 -0.10966 -0.00049 -0.00336 36 15 H 1S -0.00263 -0.03859 -0.11099 0.00021 0.00326 37 16 C 1S 0.00012 0.14777 -0.13335 -0.01458 -0.01617 38 1PX 0.00533 0.02834 0.10866 0.00319 0.00088 39 1PY 0.00058 0.60255 0.09775 -0.00713 -0.01901 40 1PZ 0.00448 0.10824 0.40904 0.01349 0.01146 41 17 H 1S -0.00277 0.06794 -0.10959 0.00047 0.00335 42 18 H 1S -0.00262 0.03867 -0.11099 -0.00022 -0.00324 43 19 O 1S -0.02538 -0.00023 0.00244 0.02543 -0.02590 44 1PX 0.32079 -0.00210 -0.00716 -0.28747 0.16766 45 1PY -0.14902 -0.00094 0.00007 -0.02087 -0.09294 46 1PZ 0.23271 0.00212 0.00147 -0.23113 0.11909 47 20 O 1S -0.02539 0.00023 0.00245 -0.02543 0.02590 48 1PX 0.32081 0.00210 -0.00722 0.28747 -0.16766 49 1PY 0.14883 -0.00094 -0.00007 -0.02103 -0.09283 50 1PZ 0.23281 -0.00212 0.00143 0.23112 -0.11914 51 21 C 1S -0.25705 0.00000 0.03047 0.00000 0.00000 52 1PX 0.34783 0.00000 0.00257 0.00004 -0.00001 53 1PY -0.00012 0.00207 -0.00005 0.36519 -0.25726 54 1PZ 0.27891 0.00000 0.02426 0.00010 -0.00006 55 22 H 1S -0.08988 0.00000 -0.01692 0.00000 -0.00001 56 23 H 1S -0.06630 0.00000 -0.03552 0.00000 -0.00001 41 42 43 44 45 V V V V V Eigenvalues -- 0.17784 0.17930 0.18452 0.18523 0.19413 1 1 C 1S -0.02213 -0.08069 0.09325 0.01055 -0.16808 2 1PX -0.00869 -0.09451 -0.14008 0.00815 -0.26111 3 1PY 0.01269 -0.13663 0.53669 -0.00559 0.11106 4 1PZ -0.01064 -0.03764 -0.07852 0.00407 -0.25803 5 2 C 1S 0.03129 -0.17595 0.02100 -0.01076 0.30877 6 1PX 0.00444 -0.11509 -0.19565 -0.00408 -0.18060 7 1PY 0.03632 -0.13544 0.15539 -0.01696 0.21222 8 1PZ 0.01735 -0.32026 -0.19966 0.00334 -0.11314 9 3 C 1S 0.03141 0.17598 -0.02108 -0.01073 0.30875 10 1PX 0.00449 0.11498 0.19575 -0.00414 -0.18066 11 1PY -0.03644 -0.13567 0.15526 0.01689 -0.21201 12 1PZ 0.01756 0.32010 0.19975 0.00330 -0.11331 13 4 C 1S -0.02207 0.08067 -0.09320 0.01059 -0.16813 14 1PX -0.00863 0.09439 0.14032 0.00811 -0.26115 15 1PY -0.01279 -0.13670 0.53662 0.00537 -0.11065 16 1PZ -0.01063 0.03751 0.07888 0.00405 -0.25810 17 5 H 1S 0.01494 -0.10619 0.07529 -0.00476 -0.13719 18 6 H 1S 0.01501 0.10613 -0.07527 -0.00472 -0.13725 19 7 C 1S 0.00511 0.02529 -0.00154 0.00372 0.02888 20 1PX 0.04781 -0.01223 0.01992 0.00604 0.00730 21 1PY -0.01031 0.02853 -0.01495 -0.00472 -0.02629 22 1PZ 0.04069 0.01970 0.01709 0.02321 -0.03454 23 8 H 1S 0.03386 -0.00191 0.00466 0.01224 -0.05924 24 9 C 1S 0.00507 -0.02531 0.00154 0.00372 0.02888 25 1PX 0.04783 0.01220 -0.01992 0.00605 0.00733 26 1PY 0.01032 0.02851 -0.01494 0.00472 0.02630 27 1PZ 0.04070 -0.01972 -0.01709 0.02322 -0.03453 28 10 H 1S 0.03388 0.00191 -0.00465 0.01224 -0.05924 29 11 H 1S 0.01038 -0.00200 -0.16731 -0.00728 -0.02039 30 12 H 1S 0.01038 0.00198 0.16731 -0.00734 -0.02033 31 13 C 1S -0.05760 -0.27263 0.03015 0.01626 -0.05815 32 1PX -0.09066 0.09629 0.06507 0.05163 -0.14000 33 1PY -0.03128 0.15970 -0.14993 0.00954 -0.02735 34 1PZ 0.03429 0.41114 0.08423 -0.01295 0.14292 35 14 H 1S 0.10003 -0.05180 -0.06771 -0.05457 0.17874 36 15 H 1S -0.04357 -0.07212 0.01848 0.03376 -0.15623 37 16 C 1S -0.05739 0.27268 -0.03014 0.01629 -0.05824 38 1PX -0.09070 -0.09638 -0.06507 0.05163 -0.13993 39 1PY 0.03141 0.15995 -0.14988 -0.00948 0.02719 40 1PZ 0.03404 -0.41105 -0.08439 -0.01298 0.14304 41 17 H 1S 0.10006 0.05183 0.06766 -0.05459 0.17872 42 18 H 1S -0.04351 0.07207 -0.01840 0.03377 -0.15622 43 19 O 1S -0.03143 0.00024 0.00371 -0.00744 0.00261 44 1PX 0.04988 -0.00676 -0.01447 0.06629 0.00180 45 1PY 0.00661 -0.00506 0.00134 0.00130 -0.00425 46 1PZ 0.05714 0.00272 -0.00996 -0.04643 -0.00232 47 20 O 1S -0.03143 -0.00022 -0.00371 -0.00744 0.00261 48 1PX 0.04987 0.00671 0.01450 0.06629 0.00180 49 1PY -0.00666 -0.00505 0.00133 -0.00128 0.00426 50 1PZ 0.05713 -0.00277 0.00994 -0.04643 -0.00233 51 21 C 1S -0.48801 0.00019 -0.00004 -0.11374 0.05441 52 1PX -0.20077 0.00009 -0.00009 -0.48001 -0.00355 53 1PY 0.00011 0.00187 0.01686 -0.00008 -0.00002 54 1PZ -0.33581 0.00011 0.00007 0.44855 0.08367 55 22 H 1S 0.40689 -0.00018 0.00012 0.61684 -0.00831 56 23 H 1S 0.60035 -0.00022 -0.00004 -0.37966 -0.12487 46 47 48 49 50 V V V V V Eigenvalues -- 0.20262 0.20760 0.20874 0.21392 0.21796 1 1 C 1S -0.04253 -0.04749 0.05177 0.41144 -0.17390 2 1PX -0.12526 -0.01527 0.02697 0.12983 0.04910 3 1PY 0.03203 0.02179 -0.00567 0.04704 0.09450 4 1PZ -0.14396 0.00548 0.02691 0.08503 0.05065 5 2 C 1S 0.17499 -0.02299 -0.06706 -0.33510 -0.16750 6 1PX -0.11653 -0.00412 0.02395 0.12706 -0.11204 7 1PY 0.05906 0.10412 0.02186 0.00542 0.31627 8 1PZ -0.00173 -0.01716 0.02747 0.12874 -0.00098 9 3 C 1S 0.17503 -0.02312 0.06708 0.33510 -0.16751 10 1PX -0.11655 -0.00413 -0.02393 -0.12700 -0.11214 11 1PY -0.05900 -0.10414 0.02181 0.00558 -0.31622 12 1PZ -0.00175 -0.01720 -0.02746 -0.12875 -0.00112 13 4 C 1S -0.04250 -0.04741 -0.05181 -0.41139 -0.17386 14 1PX -0.12526 -0.01524 -0.02699 -0.12981 0.04905 15 1PY -0.03197 -0.02173 -0.00566 0.04717 -0.09449 16 1PZ -0.14396 0.00549 -0.02691 -0.08499 0.05058 17 5 H 1S -0.11817 0.03733 -0.01896 -0.18673 0.22852 18 6 H 1S -0.11815 0.03727 0.01898 0.18668 0.22845 19 7 C 1S -0.03059 -0.29936 -0.11921 0.02609 0.05789 20 1PX 0.01383 0.04555 0.09090 -0.03658 -0.01148 21 1PY 0.02696 0.27527 0.34089 -0.06160 -0.06124 22 1PZ 0.01912 0.18586 0.31145 -0.03640 -0.03988 23 8 H 1S 0.05939 0.50080 0.49280 -0.08524 -0.10784 24 9 C 1S -0.03060 -0.29953 0.11889 -0.02614 0.05795 25 1PX 0.01382 0.04551 -0.09074 0.03658 -0.01149 26 1PY -0.02698 -0.27567 0.34076 -0.06166 0.06126 27 1PZ 0.01913 0.18608 -0.31109 0.03639 -0.03987 28 10 H 1S 0.05943 0.50132 -0.49226 0.08531 -0.10791 29 11 H 1S -0.06442 0.10247 -0.05967 -0.25948 0.41762 30 12 H 1S -0.06438 0.10236 0.05971 0.25945 0.41760 31 13 C 1S -0.06151 -0.02223 -0.00191 -0.08801 -0.12986 32 1PX 0.38359 -0.04429 -0.01783 -0.08845 0.04477 33 1PY -0.03419 -0.00034 -0.01900 -0.01886 -0.04124 34 1PZ -0.05091 0.01761 0.00395 0.06446 -0.09300 35 14 H 1S -0.30656 0.05262 0.02904 0.14675 0.08203 36 15 H 1S 0.35511 -0.02564 -0.00716 -0.03094 0.17551 37 16 C 1S -0.06149 -0.02225 0.00190 0.08801 -0.12990 38 1PX 0.38354 -0.04428 0.01780 0.08842 0.04524 39 1PY 0.03414 0.00036 -0.01900 -0.01883 0.04127 40 1PZ -0.05102 0.01765 -0.00392 -0.06449 -0.09317 41 17 H 1S -0.30654 0.05264 -0.02901 -0.14675 0.08166 42 18 H 1S 0.35507 -0.02563 0.00713 0.03093 0.17596 43 19 O 1S -0.00321 -0.00213 0.02447 -0.00471 0.00109 44 1PX -0.01074 -0.05549 -0.00732 -0.00394 0.01493 45 1PY 0.01182 0.04694 -0.05369 0.01103 -0.01363 46 1PZ 0.01087 -0.06297 0.02682 -0.00334 0.00599 47 20 O 1S -0.00320 -0.00211 -0.02447 0.00471 0.00109 48 1PX -0.01074 -0.05550 0.00725 0.00393 0.01492 49 1PY -0.01182 -0.04685 -0.05374 0.01101 0.01362 50 1PZ 0.01087 -0.06294 -0.02691 0.00335 0.00600 51 21 C 1S -0.04663 0.07710 0.00004 0.00001 0.00081 52 1PX 0.00432 -0.02592 -0.00002 0.00000 0.01176 53 1PY 0.00003 0.00004 -0.05828 0.01137 -0.00002 54 1PZ -0.09269 -0.00557 -0.00003 0.00000 0.02576 55 22 H 1S 0.00035 -0.02404 -0.00001 0.00000 -0.00366 56 23 H 1S 0.13185 -0.04749 -0.00001 0.00000 -0.03073 51 52 53 54 55 V V V V V Eigenvalues -- 0.22341 0.23072 0.23448 0.23711 0.23925 1 1 C 1S 0.04165 -0.20595 0.31070 -0.03028 -0.08654 2 1PX 0.00139 0.08899 -0.15965 -0.15233 -0.20051 3 1PY -0.09051 0.17993 0.10878 -0.02339 -0.25327 4 1PZ 0.01828 0.10961 -0.19188 -0.14816 -0.24507 5 2 C 1S -0.09370 0.18453 0.18519 0.09364 0.00773 6 1PX 0.07718 -0.02568 0.05269 -0.08327 -0.07863 7 1PY 0.05246 -0.20402 -0.20875 0.04577 0.32544 8 1PZ 0.00140 -0.03761 0.03984 -0.08562 0.03276 9 3 C 1S 0.09353 0.18466 -0.18505 -0.09365 -0.00773 10 1PX -0.07728 -0.02553 -0.05282 0.08337 0.07882 11 1PY 0.05216 0.20418 -0.20861 0.04569 0.32545 12 1PZ -0.00142 -0.03748 -0.03993 0.08578 -0.03256 13 4 C 1S -0.04188 -0.20572 -0.31085 0.03044 0.08657 14 1PX -0.00137 0.08878 0.15974 0.15230 0.20043 15 1PY -0.09063 -0.18008 0.10849 -0.02340 -0.25345 16 1PZ -0.01826 0.10935 0.19200 0.14808 0.24493 17 5 H 1S -0.06334 0.33022 -0.35426 -0.14246 -0.27478 18 6 H 1S 0.06365 0.32993 0.35448 0.14225 0.27476 19 7 C 1S -0.00290 -0.01427 -0.00690 0.00474 -0.00406 20 1PX 0.00101 0.00287 0.01419 0.01212 -0.00100 21 1PY 0.00075 0.01271 0.02186 0.00369 -0.01158 22 1PZ -0.00157 0.00164 0.00438 0.00305 -0.00904 23 8 H 1S -0.00180 0.01984 0.02896 0.00348 -0.00983 24 9 C 1S 0.00295 -0.01430 0.00691 -0.00474 0.00404 25 1PX -0.00102 0.00289 -0.01420 -0.01213 0.00100 26 1PY 0.00080 -0.01273 0.02186 0.00369 -0.01160 27 1PZ 0.00154 0.00165 -0.00438 -0.00306 0.00904 28 10 H 1S 0.00172 0.01989 -0.02897 -0.00347 0.00987 29 11 H 1S -0.10269 -0.30103 0.29243 0.01150 -0.25927 30 12 H 1S 0.10312 -0.30083 -0.29260 -0.01149 0.25925 31 13 C 1S -0.07012 -0.17830 0.07961 -0.34692 0.20287 32 1PX 0.43292 -0.02848 0.05009 -0.12570 -0.04765 33 1PY -0.01648 -0.11683 0.09668 -0.06361 -0.05399 34 1PZ -0.14259 -0.10109 -0.01071 -0.21323 0.00603 35 14 H 1S -0.28213 0.19461 -0.11899 0.37984 -0.07837 36 15 H 1S 0.40627 0.17550 -0.04252 0.27857 -0.13877 37 16 C 1S 0.06998 -0.17822 -0.07984 0.34670 -0.20292 38 1PX -0.43290 -0.02839 -0.05007 0.12568 0.04759 39 1PY -0.01646 0.11683 0.09682 -0.06364 -0.05396 40 1PZ 0.14256 -0.10102 0.01068 0.21312 -0.00608 41 17 H 1S 0.28228 0.19446 0.11921 -0.37963 0.07846 42 18 H 1S -0.40612 0.17549 0.04274 -0.27842 0.13879 43 19 O 1S 0.00009 0.00125 0.00094 0.00095 -0.00030 44 1PX -0.00270 -0.00202 0.00145 0.00702 -0.00114 45 1PY 0.00379 0.00068 -0.00270 -0.00712 0.00350 46 1PZ 0.00369 -0.00978 0.00165 -0.01180 0.00204 47 20 O 1S -0.00009 0.00125 -0.00093 -0.00095 0.00030 48 1PX 0.00272 -0.00202 -0.00144 -0.00702 0.00113 49 1PY 0.00380 -0.00067 -0.00269 -0.00713 0.00350 50 1PZ -0.00369 -0.00978 -0.00166 0.01179 -0.00205 51 21 C 1S 0.00000 0.02495 0.00001 0.00002 0.00000 52 1PX 0.00001 0.00725 0.00001 0.00000 0.00000 53 1PY 0.00717 0.00000 -0.00113 -0.01216 0.00395 54 1PZ 0.00001 0.02459 0.00001 0.00001 0.00000 55 22 H 1S 0.00000 -0.01281 -0.00001 -0.00001 0.00000 56 23 H 1S -0.00002 -0.05198 -0.00003 -0.00004 -0.00001 56 V Eigenvalues -- 0.23990 1 1 C 1S -0.21730 2 1PX 0.02914 3 1PY 0.17136 4 1PZ 0.06986 5 2 C 1S 0.02707 6 1PX -0.12056 7 1PY -0.00246 8 1PZ -0.17847 9 3 C 1S 0.02698 10 1PX -0.12048 11 1PY 0.00265 12 1PZ -0.17842 13 4 C 1S -0.21735 14 1PX 0.02924 15 1PY -0.17143 16 1PZ 0.06996 17 5 H 1S 0.26481 18 6 H 1S 0.26504 19 7 C 1S 0.00727 20 1PX 0.00838 21 1PY -0.00431 22 1PZ 0.00741 23 8 H 1S -0.00403 24 9 C 1S 0.00726 25 1PX 0.00837 26 1PY 0.00430 27 1PZ 0.00742 28 10 H 1S -0.00402 29 11 H 1S -0.01466 30 12 H 1S -0.01467 31 13 C 1S 0.31620 32 1PX 0.06467 33 1PY 0.18798 34 1PZ 0.08950 35 14 H 1S -0.30352 36 15 H 1S -0.23665 37 16 C 1S 0.31640 38 1PX 0.06478 39 1PY -0.18810 40 1PZ 0.08950 41 17 H 1S -0.30377 42 18 H 1S -0.23680 43 19 O 1S -0.00268 44 1PX -0.00288 45 1PY 0.00666 46 1PZ 0.01517 47 20 O 1S -0.00268 48 1PX -0.00289 49 1PY -0.00667 50 1PZ 0.01518 51 21 C 1S -0.02696 52 1PX -0.01301 53 1PY 0.00001 54 1PZ -0.03741 55 22 H 1S 0.01445 56 23 H 1S 0.07145 Density Matrix: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX -0.04832 1.02336 3 1PY -0.03875 0.02677 1.00408 4 1PZ -0.03297 -0.00957 0.01637 1.07075 5 2 C 1S 0.29511 0.37189 -0.22007 0.25781 1.12205 6 1PX -0.34396 0.13068 0.30454 -0.62464 0.02738 7 1PY 0.23403 0.33903 -0.04055 0.10236 -0.05339 8 1PZ -0.26477 -0.51612 0.16712 0.09004 -0.00848 9 3 C 1S 0.00142 -0.00025 -0.00289 -0.00485 -0.03743 10 1PX 0.00388 -0.00793 0.02123 0.03310 -0.03738 11 1PY 0.00607 -0.01197 0.00812 -0.01241 0.03311 12 1PZ -0.00256 0.01448 0.00675 -0.01369 0.01589 13 4 C 1S 0.28542 -0.02241 0.48680 0.02340 0.00142 14 1PX -0.02258 0.37326 -0.02453 -0.25375 -0.00026 15 1PY -0.48681 0.02430 -0.64926 -0.00750 0.00290 16 1PZ 0.02311 -0.25372 0.00704 0.33126 -0.00484 17 5 H 1S 0.57342 -0.42929 -0.39952 -0.53929 -0.02059 18 6 H 1S -0.01553 0.00487 -0.01930 -0.00405 0.03787 19 7 C 1S -0.00878 -0.01217 0.00135 0.00839 0.02826 20 1PX -0.00209 -0.01335 0.00047 0.01362 -0.10316 21 1PY 0.00666 0.02097 0.00158 -0.01290 -0.02273 22 1PZ -0.00464 0.00553 -0.00053 -0.02059 0.09723 23 8 H 1S 0.00218 -0.03704 -0.00786 0.03170 -0.00255 24 9 C 1S -0.00698 -0.05391 -0.00764 0.04426 -0.00494 25 1PX 0.01119 0.15568 0.01677 -0.12990 0.01442 26 1PY -0.00157 -0.03156 -0.00529 0.02764 -0.00182 27 1PZ -0.01046 -0.14879 -0.01994 0.12502 -0.01651 28 10 H 1S 0.00089 0.01572 0.00222 -0.01509 0.01300 29 11 H 1S 0.04534 -0.00313 0.06535 0.00573 0.01632 30 12 H 1S -0.01937 -0.02774 0.00939 -0.00572 0.56744 31 13 C 1S -0.02067 -0.00075 -0.00942 -0.01632 0.00229 32 1PX 0.00381 -0.01312 0.00174 0.01039 0.00481 33 1PY 0.01016 0.04405 -0.00830 -0.01894 0.00146 34 1PZ 0.01844 -0.02927 0.01934 0.03146 0.00191 35 14 H 1S 0.00509 0.00064 0.00214 0.00025 0.02401 36 15 H 1S 0.00465 -0.00351 0.00170 0.00866 0.01362 37 16 C 1S -0.00116 -0.00311 -0.00234 -0.01369 0.22988 38 1PX 0.01311 -0.01249 -0.01636 0.02972 -0.11861 39 1PY -0.00123 0.00311 0.00458 0.01468 -0.15975 40 1PZ 0.00670 0.05210 -0.00438 -0.00758 -0.44249 41 17 H 1S 0.03663 0.00489 -0.02870 0.05461 -0.00543 42 18 H 1S 0.00195 0.06642 0.00548 -0.05363 -0.00337 43 19 O 1S -0.00017 0.00318 0.00117 -0.00368 0.00075 44 1PX -0.00493 -0.05578 -0.00662 0.04616 -0.00475 45 1PY -0.00121 -0.00864 -0.00162 0.00746 -0.00137 46 1PZ 0.00052 0.04974 0.00469 -0.04289 -0.00091 47 20 O 1S 0.00434 0.00422 -0.00182 0.00187 -0.00261 48 1PX -0.00960 0.01413 0.00544 -0.02469 0.02810 49 1PY 0.00458 0.00214 -0.00299 0.00376 0.00071 50 1PZ -0.00306 -0.01084 0.00115 0.00872 -0.02868 51 21 C 1S -0.00174 -0.00758 0.00074 0.00390 0.00191 52 1PX 0.00196 0.00839 -0.00044 -0.00497 -0.00232 53 1PY 0.00347 -0.00164 -0.00264 0.00698 -0.00321 54 1PZ 0.00052 0.00895 0.00053 -0.00737 -0.00205 55 22 H 1S 0.00226 0.00786 -0.00005 -0.00399 -0.00319 56 23 H 1S 0.00034 -0.00520 -0.00102 0.00494 0.00266 6 7 8 9 10 6 1PX 0.94921 7 1PY -0.01401 1.04517 8 1PZ 0.00950 0.00916 0.96441 9 3 C 1S -0.03738 -0.03310 0.01587 1.12204 10 1PX -0.21321 -0.07487 0.12313 0.02737 0.94916 11 1PY 0.07492 0.03496 -0.04530 0.05339 0.01405 12 1PZ 0.12317 0.04532 -0.12706 -0.00842 0.00954 13 4 C 1S 0.00388 -0.00607 -0.00256 0.29511 -0.34406 14 1PX -0.00795 0.01197 0.01450 0.37195 0.13043 15 1PY -0.02125 0.00813 -0.00675 0.21978 -0.30424 16 1PZ 0.03311 0.01240 -0.01370 0.25796 -0.62482 17 5 H 1S 0.00937 -0.01513 0.01076 0.03788 -0.06153 18 6 H 1S -0.06153 0.02115 -0.02203 -0.02059 0.00937 19 7 C 1S 0.12783 0.05799 -0.07251 -0.00494 -0.00386 20 1PX -0.30568 -0.13212 0.20622 0.01442 -0.00521 21 1PY -0.08398 -0.01966 0.04762 0.00183 -0.01621 22 1PZ 0.28099 0.09984 -0.15715 -0.01652 -0.01289 23 8 H 1S -0.00780 -0.00832 -0.00334 0.01300 0.04386 24 9 C 1S -0.00386 -0.00752 0.00192 0.02828 0.12787 25 1PX -0.00519 -0.00720 0.00488 -0.10317 -0.30566 26 1PY 0.01622 0.01069 -0.01219 0.02270 0.08390 27 1PZ -0.01290 -0.00107 0.00681 0.09726 0.28101 28 10 H 1S 0.04387 0.01865 -0.02667 -0.00257 -0.00781 29 11 H 1S 0.01374 0.01227 -0.00620 0.56744 0.11270 30 12 H 1S 0.11234 -0.79220 -0.06956 0.01632 0.01375 31 13 C 1S 0.00074 -0.00639 0.00161 0.22988 0.12789 32 1PX 0.01766 0.00324 -0.00898 -0.11850 0.06895 33 1PY -0.00632 0.01293 0.02282 0.16005 0.05161 34 1PZ -0.01005 -0.01534 0.01813 -0.44241 -0.23503 35 14 H 1S 0.02091 0.01945 0.02005 -0.00544 0.01535 36 15 H 1S -0.02254 0.00063 0.05126 -0.00337 -0.03832 37 16 C 1S 0.12800 0.19595 0.35823 0.00229 0.00075 38 1PX 0.06887 -0.06791 -0.19577 0.00480 0.01766 39 1PY -0.05152 -0.01985 -0.26352 -0.00146 0.00634 40 1PZ -0.23522 -0.31004 -0.51508 0.00191 -0.01005 41 17 H 1S 0.01535 -0.00245 -0.00422 0.02400 0.02091 42 18 H 1S -0.03831 -0.01367 0.02065 0.01364 -0.02254 43 19 O 1S 0.00381 0.00148 -0.00227 -0.00261 -0.00407 44 1PX -0.01080 -0.00626 0.00981 0.02810 0.06427 45 1PY -0.00906 -0.00510 0.00620 -0.00070 0.00813 46 1PZ -0.01455 -0.00884 0.00922 -0.02868 -0.07943 47 20 O 1S -0.00407 0.00315 -0.00265 0.00075 0.00381 48 1PX 0.06430 0.02179 -0.03693 -0.00474 -0.01078 49 1PY -0.00810 -0.00003 -0.00445 0.00137 0.00907 50 1PZ -0.07947 -0.03380 0.05581 -0.00091 -0.01456 51 21 C 1S 0.01022 0.00351 -0.00523 0.00191 0.01023 52 1PX -0.01027 -0.00321 0.00503 -0.00232 -0.01027 53 1PY -0.01314 -0.00147 0.00334 0.00322 0.01316 54 1PZ -0.01095 -0.00280 0.00577 -0.00205 -0.01095 55 22 H 1S -0.00999 -0.00285 0.00586 -0.00319 -0.00999 56 23 H 1S 0.01061 0.00516 -0.00842 0.00266 0.01061 11 12 13 14 15 11 1PY 1.04517 12 1PZ -0.00912 0.96437 13 4 C 1S -0.23373 -0.26491 1.10313 14 1PX -0.33882 -0.51635 -0.04831 1.02340 15 1PY -0.04014 -0.16701 0.03878 -0.02677 1.00413 16 1PZ -0.10216 0.08983 -0.03296 -0.00963 -0.01641 17 5 H 1S -0.02111 -0.02205 -0.01553 0.00488 0.01930 18 6 H 1S 0.01512 0.01077 0.57343 -0.42913 0.39998 19 7 C 1S 0.00752 0.00193 -0.00698 -0.05391 0.00764 20 1PX 0.00722 0.00490 0.01119 0.15573 -0.01675 21 1PY 0.01069 0.01220 0.00157 0.03160 -0.00529 22 1PZ 0.00106 0.00682 -0.01045 -0.14884 0.01992 23 8 H 1S -0.01865 -0.02667 0.00089 0.01572 -0.00222 24 9 C 1S -0.05802 -0.07258 -0.00879 -0.01218 -0.00134 25 1PX 0.13214 0.20631 -0.00209 -0.01335 -0.00048 26 1PY -0.01963 -0.04761 -0.00666 -0.02097 0.00158 27 1PZ -0.09987 -0.15722 -0.00464 0.00550 0.00054 28 10 H 1S 0.00832 -0.00331 0.00218 -0.03706 0.00786 29 11 H 1S 0.79219 -0.06913 -0.01937 -0.02773 -0.00939 30 12 H 1S -0.01227 -0.00621 0.04534 -0.00317 -0.06535 31 13 C 1S -0.19620 0.35813 -0.00117 -0.00310 0.00235 32 1PX 0.06794 -0.19555 0.01311 -0.01249 0.01635 33 1PY -0.02022 0.26388 0.00122 -0.00313 0.00458 34 1PZ 0.31043 -0.51479 0.00670 0.05208 0.00437 35 14 H 1S 0.00245 -0.00421 0.03664 0.00492 0.02867 36 15 H 1S 0.01368 0.02066 0.00194 0.06640 -0.00548 37 16 C 1S 0.00639 0.00161 -0.02067 -0.00075 0.00944 38 1PX -0.00324 -0.00899 0.00382 -0.01313 -0.00175 39 1PY 0.01293 -0.02282 -0.01016 -0.04404 -0.00827 40 1PZ 0.01534 0.01813 0.01843 -0.02931 -0.01935 41 17 H 1S -0.01947 0.02002 0.00509 0.00065 -0.00214 42 18 H 1S -0.00065 0.05128 0.00465 -0.00351 -0.00171 43 19 O 1S -0.00315 -0.00265 0.00434 0.00422 0.00182 44 1PX -0.02178 -0.03693 -0.00961 0.01413 -0.00544 45 1PY -0.00005 0.00442 -0.00458 -0.00214 -0.00299 46 1PZ 0.03379 0.05582 -0.00306 -0.01085 -0.00115 47 20 O 1S -0.00149 -0.00227 -0.00017 0.00318 -0.00117 48 1PX 0.00625 0.00980 -0.00493 -0.05580 0.00662 49 1PY -0.00511 -0.00621 0.00121 0.00863 -0.00162 50 1PZ 0.00885 0.00923 0.00052 0.04977 -0.00469 51 21 C 1S -0.00351 -0.00524 -0.00174 -0.00759 -0.00074 52 1PX 0.00322 0.00503 0.00196 0.00839 0.00044 53 1PY -0.00147 -0.00335 -0.00347 0.00163 -0.00264 54 1PZ 0.00280 0.00577 0.00051 0.00894 -0.00053 55 22 H 1S 0.00285 0.00586 0.00226 0.00786 0.00005 56 23 H 1S -0.00516 -0.00843 0.00034 -0.00521 0.00102 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S -0.00403 0.85787 18 6 H 1S -0.53907 -0.01407 0.85786 19 7 C 1S 0.04427 0.00695 0.00332 1.13191 20 1PX -0.12995 -0.02074 -0.00636 -0.11101 0.90475 21 1PY -0.02768 -0.00250 0.00044 -0.02420 0.08909 22 1PZ 0.12507 0.01830 0.00322 -0.08047 -0.12013 23 8 H 1S -0.01509 0.00612 0.00375 0.61663 -0.19824 24 9 C 1S 0.00839 0.00332 0.00695 0.32751 -0.07616 25 1PX 0.01362 -0.00636 -0.02074 -0.07621 0.43208 26 1PY 0.01291 -0.00044 0.00250 -0.48903 -0.03167 27 1PZ -0.02057 0.00322 0.01830 0.05380 -0.26092 28 10 H 1S 0.03171 0.00375 0.00612 -0.04414 0.00491 29 11 H 1S -0.00573 -0.01271 -0.01365 0.00775 0.01191 30 12 H 1S 0.00570 -0.01365 -0.01271 -0.00365 0.00917 31 13 C 1S -0.01370 0.00816 0.03884 -0.01114 0.02328 32 1PX 0.02972 0.00080 -0.01763 0.00253 -0.00722 33 1PY -0.01468 -0.00361 0.02187 0.00280 -0.00835 34 1PZ -0.00757 -0.00668 -0.06698 0.01213 -0.03738 35 14 H 1S 0.05461 0.00792 -0.00875 0.00261 -0.00178 36 15 H 1S -0.05363 0.00061 -0.00054 0.00512 -0.01080 37 16 C 1S -0.01631 0.03884 0.00816 -0.00142 0.00777 38 1PX 0.01040 -0.01765 0.00080 -0.00716 0.02717 39 1PY 0.01893 -0.02182 0.00362 -0.00161 0.00073 40 1PZ 0.03146 -0.06699 -0.00667 -0.00403 -0.01305 41 17 H 1S 0.00024 -0.00875 0.00792 -0.00347 0.02839 42 18 H 1S 0.00866 -0.00055 0.00061 0.01718 -0.04755 43 19 O 1S 0.00187 0.00068 -0.00014 0.01730 -0.02825 44 1PX -0.02471 -0.00020 0.00453 0.01367 -0.11772 45 1PY -0.00377 -0.00045 0.00037 0.06932 0.01208 46 1PZ 0.00873 -0.00185 -0.00571 -0.02907 0.06668 47 20 O 1S -0.00368 -0.00014 0.00067 0.08770 0.22707 48 1PX 0.04618 0.00453 -0.00020 -0.32830 -0.32201 49 1PY -0.00744 -0.00037 0.00045 0.16238 0.27090 50 1PZ -0.04292 -0.00571 -0.00185 -0.20582 -0.43371 51 21 C 1S 0.00390 0.00062 0.00062 0.02066 0.02162 52 1PX -0.00497 -0.00045 -0.00045 -0.00151 0.01415 53 1PY -0.00697 -0.00125 0.00125 -0.04164 0.04741 54 1PZ -0.00737 -0.00037 -0.00037 -0.00457 0.01913 55 22 H 1S -0.00399 -0.00077 -0.00077 0.02860 0.04287 56 23 H 1S 0.00494 0.00087 0.00087 0.02509 0.03184 21 22 23 24 25 21 1PY 0.97690 22 1PZ 0.05752 0.97951 23 8 H 1S -0.50293 -0.51579 0.82326 24 9 C 1S 0.48899 0.05411 -0.04414 1.13191 25 1PX 0.03162 -0.26091 0.00489 -0.11103 0.90474 26 1PY -0.61496 0.08215 0.02910 0.02427 -0.08902 27 1PZ -0.08264 0.38893 -0.03921 -0.08043 -0.12021 28 10 H 1S -0.02907 -0.03925 0.01554 0.61662 -0.19806 29 11 H 1S 0.01313 -0.00989 -0.00175 -0.00363 0.00915 30 12 H 1S -0.00414 0.00257 0.01055 0.00775 0.01189 31 13 C 1S 0.00298 -0.02214 0.00568 -0.00142 0.00777 32 1PX 0.00156 0.00733 -0.00183 -0.00716 0.02716 33 1PY -0.00275 0.00171 -0.00164 0.00162 -0.00072 34 1PZ -0.00717 0.03184 -0.00434 -0.00402 -0.01306 35 14 H 1S 0.00237 0.00348 -0.00209 -0.00347 0.02838 36 15 H 1S -0.00233 0.00880 0.00381 0.01718 -0.04756 37 16 C 1S -0.00003 -0.00079 -0.00004 -0.01115 0.02329 38 1PX 0.00535 -0.00661 -0.00163 0.00254 -0.00722 39 1PY 0.00444 0.00132 -0.00108 -0.00281 0.00839 40 1PZ -0.00080 0.00005 0.00179 0.01212 -0.03737 41 17 H 1S 0.00223 -0.01369 0.00657 0.00260 -0.00177 42 18 H 1S -0.00802 0.03817 -0.00156 0.00512 -0.01080 43 19 O 1S 0.03361 -0.02518 0.02250 0.08770 0.22709 44 1PX 0.02164 0.06198 -0.05538 -0.32832 -0.32212 45 1PY 0.03911 0.02164 -0.04225 -0.16221 -0.27062 46 1PZ 0.05434 -0.11445 -0.01228 -0.20591 -0.43386 47 20 O 1S -0.09784 0.17647 -0.00951 0.01730 -0.02826 48 1PX 0.23356 -0.45393 0.00490 0.01367 -0.11773 49 1PY 0.02719 0.20098 -0.04045 -0.06931 -0.01210 50 1PZ 0.14036 -0.10504 0.02735 -0.02912 0.06668 51 21 C 1S -0.05152 0.03385 0.04573 0.02066 0.02163 52 1PX 0.02559 0.00024 -0.04743 -0.00151 0.01413 53 1PY -0.01978 0.05642 -0.07366 0.04165 -0.04744 54 1PZ 0.02517 -0.01088 -0.03652 -0.00455 0.01910 55 22 H 1S -0.00942 0.02796 0.00122 0.02860 0.04288 56 23 H 1S -0.00864 0.02728 -0.00598 0.02509 0.03183 26 27 28 29 30 26 1PY 0.97699 27 1PZ -0.05749 0.97946 28 10 H 1S 0.50322 -0.51559 0.82327 29 11 H 1S 0.00416 0.00260 0.01055 0.87017 30 12 H 1S -0.01312 -0.00987 -0.00176 0.00758 0.87018 31 13 C 1S 0.00003 -0.00079 -0.00003 -0.02141 0.03418 32 1PX -0.00535 -0.00661 -0.00163 0.00547 -0.00206 33 1PY 0.00444 -0.00131 0.00108 -0.00491 -0.06295 34 1PZ 0.00081 0.00006 0.00178 0.02920 -0.00353 35 14 H 1S -0.00223 -0.01369 0.00657 -0.00557 -0.00726 36 15 H 1S 0.00802 0.03817 -0.00156 0.00527 -0.00390 37 16 C 1S -0.00298 -0.02215 0.00568 0.03418 -0.02141 38 1PX -0.00157 0.00734 -0.00184 -0.00205 0.00547 39 1PY -0.00276 -0.00174 0.00165 0.06295 0.00488 40 1PZ 0.00716 0.03184 -0.00434 -0.00349 0.02920 41 17 H 1S -0.00238 0.00347 -0.00209 -0.00725 -0.00556 42 18 H 1S 0.00232 0.00881 0.00381 -0.00391 0.00526 43 19 O 1S 0.09770 0.17652 -0.00951 -0.00007 0.00005 44 1PX -0.23324 -0.45407 0.00490 -0.00029 -0.00124 45 1PY 0.02747 -0.20083 0.04043 0.00325 0.00146 46 1PZ -0.14022 -0.10527 0.02738 0.00511 0.00651 47 20 O 1S -0.03359 -0.02520 0.02250 0.00005 -0.00007 48 1PX -0.02165 0.06195 -0.05538 -0.00125 -0.00030 49 1PY 0.03917 -0.02156 0.04226 -0.00146 -0.00324 50 1PZ -0.05427 -0.11450 -0.01224 0.00651 0.00512 51 21 C 1S 0.05149 0.03388 0.04572 -0.00056 -0.00056 52 1PX -0.02559 0.00022 -0.04741 0.00068 0.00068 53 1PY -0.01971 -0.05641 0.07368 0.00131 -0.00130 54 1PZ -0.02518 -0.01093 -0.03648 0.00141 0.00141 55 22 H 1S 0.00940 0.02796 0.00122 0.00040 0.00040 56 23 H 1S 0.00862 0.02729 -0.00598 -0.00090 -0.00090 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.01596 1.14046 33 1PY 0.02324 0.01133 0.99971 34 1PZ 0.04288 -0.02553 0.02741 1.03231 35 14 H 1S 0.50772 0.76616 0.27666 0.21046 0.85746 36 15 H 1S 0.50597 -0.56714 0.25909 0.56179 0.01942 37 16 C 1S 0.20129 -0.00469 -0.43894 -0.02471 -0.00657 38 1PX -0.00462 0.06480 0.00138 0.00805 -0.00728 39 1PY 0.43896 -0.00150 -0.74527 -0.01345 -0.00897 40 1PZ -0.02442 0.00805 0.01291 0.08796 0.00710 41 17 H 1S -0.00657 -0.00729 0.00897 0.00710 -0.02546 42 18 H 1S -0.00504 0.01063 0.00339 0.00073 0.04153 43 19 O 1S -0.00725 -0.00938 -0.00300 0.00084 0.00301 44 1PX 0.01555 0.00532 0.00612 -0.00131 -0.01908 45 1PY 0.00574 0.00645 0.00331 -0.00430 0.00844 46 1PZ -0.01090 -0.00603 -0.00667 -0.01158 0.03152 47 20 O 1S 0.00040 -0.00049 0.00040 -0.00050 0.00052 48 1PX -0.00596 0.00484 0.00035 0.01136 0.00190 49 1PY -0.00023 -0.00174 0.00130 -0.00188 -0.00084 50 1PZ 0.00980 0.00230 -0.00197 -0.01322 0.00093 51 21 C 1S -0.00963 -0.01288 -0.00304 -0.00322 0.00384 52 1PX 0.00114 -0.00222 0.00103 0.00238 -0.01132 53 1PY 0.00346 0.00503 0.00144 -0.00377 0.00910 54 1PZ -0.01314 -0.02180 -0.00821 -0.00691 0.00493 55 22 H 1S 0.00445 0.00639 -0.00004 -0.00053 0.00325 56 23 H 1S -0.00254 0.00465 -0.00134 0.00185 0.02833 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S -0.00504 1.08577 38 1PX 0.01063 0.01597 1.14045 39 1PY -0.00339 -0.02327 -0.01135 0.99974 40 1PZ 0.00072 0.04286 -0.02555 -0.02743 1.03228 41 17 H 1S 0.04155 0.50771 0.76616 -0.27691 0.21011 42 18 H 1S -0.03116 0.50597 -0.56705 -0.25936 0.56176 43 19 O 1S 0.00354 0.00040 -0.00049 -0.00040 -0.00050 44 1PX -0.00166 -0.00596 0.00485 -0.00036 0.01136 45 1PY -0.00593 0.00022 0.00174 0.00130 0.00189 46 1PZ -0.00797 0.00980 0.00230 0.00198 -0.01321 47 20 O 1S -0.00017 -0.00725 -0.00939 0.00300 0.00084 48 1PX -0.00052 0.01555 0.00533 -0.00613 -0.00131 49 1PY 0.00181 -0.00574 -0.00645 0.00330 0.00430 50 1PZ -0.00596 -0.01091 -0.00605 0.00669 -0.01158 51 21 C 1S 0.00357 -0.00963 -0.01288 0.00304 -0.00322 52 1PX -0.00137 0.00114 -0.00222 -0.00103 0.00238 53 1PY -0.00174 -0.00346 -0.00502 0.00144 0.00378 54 1PZ 0.00128 -0.01314 -0.02181 0.00822 -0.00689 55 22 H 1S -0.00268 0.00445 0.00639 0.00004 -0.00054 56 23 H 1S 0.00225 -0.00254 0.00465 0.00134 0.00185 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.01942 0.86221 43 19 O 1S 0.00052 -0.00017 1.85706 44 1PX 0.00190 -0.00052 0.08209 1.48809 45 1PY 0.00084 -0.00181 0.25325 0.02248 1.39665 46 1PZ 0.00093 -0.00596 0.04481 -0.31816 0.04703 47 20 O 1S 0.00302 0.00355 0.02581 0.03797 0.00412 48 1PX -0.01909 -0.00166 0.03796 0.00070 -0.01781 49 1PY -0.00846 0.00594 -0.00415 0.01786 0.16260 50 1PZ 0.03154 -0.00796 0.03861 -0.03034 -0.02771 51 21 C 1S 0.00385 0.00357 0.06170 0.15780 -0.34085 52 1PX -0.01133 -0.00137 -0.11830 -0.05799 0.39639 53 1PY -0.00911 0.00174 0.24040 0.30148 -0.46000 54 1PZ 0.00493 0.00128 -0.09809 -0.13780 0.32883 55 22 H 1S 0.00325 -0.00267 -0.00021 -0.04511 0.04354 56 23 H 1S 0.02833 0.00225 0.00237 0.05189 0.04113 46 47 48 49 50 46 1PZ 1.68405 47 20 O 1S 0.03861 1.85707 48 1PX -0.03034 0.08205 1.48807 49 1PY 0.02779 -0.25328 -0.02231 1.39671 50 1PZ 0.01457 0.04467 -0.31817 -0.04714 1.68399 51 21 C 1S 0.12854 0.06170 0.15785 0.34075 0.12873 52 1PX -0.13394 -0.11834 -0.05810 -0.39639 -0.13420 53 1PY 0.28004 -0.24032 -0.30146 -0.45955 -0.28027 54 1PZ -0.00467 -0.09822 -0.13802 -0.32906 -0.00501 55 22 H 1S 0.06225 -0.00021 -0.04511 -0.04357 0.06222 56 23 H 1S -0.06857 0.00237 0.05188 -0.04110 -0.06859 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.10618 0.96799 53 1PY -0.00003 0.00000 0.68993 54 1PZ 0.08695 -0.10468 -0.00008 1.00716 55 22 H 1S 0.55887 0.75240 0.00001 -0.28043 0.87185 56 23 H 1S 0.56165 -0.13681 -0.00021 0.78861 -0.05663 56 56 23 H 1S 0.87622 Full Mulliken population analysis: 1 2 3 4 5 1 1 C 1S 1.10313 2 1PX 0.00000 1.02336 3 1PY 0.00000 0.00000 1.00408 4 1PZ 0.00000 0.00000 0.00000 1.07075 5 2 C 1S 0.00000 0.00000 0.00000 0.00000 1.12205 6 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 7 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 9 3 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 10 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 1PX 0.94921 7 1PY 0.00000 1.04517 8 1PZ 0.00000 0.00000 0.96441 9 3 C 1S 0.00000 0.00000 0.00000 1.12204 10 1PX 0.00000 0.00000 0.00000 0.00000 0.94916 11 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 14 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 15 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 1PY 1.04517 12 1PZ 0.00000 0.96437 13 4 C 1S 0.00000 0.00000 1.10313 14 1PX 0.00000 0.00000 0.00000 1.02340 15 1PY 0.00000 0.00000 0.00000 0.00000 1.00413 16 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 17 5 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 18 6 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 19 7 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 1PZ 1.07076 17 5 H 1S 0.00000 0.85787 18 6 H 1S 0.00000 0.00000 0.85786 19 7 C 1S 0.00000 0.00000 0.00000 1.13191 20 1PX 0.00000 0.00000 0.00000 0.00000 0.90475 21 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 22 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 23 8 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 24 9 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 25 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 1PY 0.97690 22 1PZ 0.00000 0.97951 23 8 H 1S 0.00000 0.00000 0.82326 24 9 C 1S 0.00000 0.00000 0.00000 1.13191 25 1PX 0.00000 0.00000 0.00000 0.00000 0.90474 26 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 10 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 29 11 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 1PY 0.97699 27 1PZ 0.00000 0.97946 28 10 H 1S 0.00000 0.00000 0.82327 29 11 H 1S 0.00000 0.00000 0.00000 0.87017 30 12 H 1S 0.00000 0.00000 0.00000 0.00000 0.87018 31 13 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 32 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 33 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 34 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 13 C 1S 1.08578 32 1PX 0.00000 1.14046 33 1PY 0.00000 0.00000 0.99971 34 1PZ 0.00000 0.00000 0.00000 1.03231 35 14 H 1S 0.00000 0.00000 0.00000 0.00000 0.85746 36 15 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 37 16 C 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 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 15 H 1S 0.86220 37 16 C 1S 0.00000 1.08577 38 1PX 0.00000 0.00000 1.14045 39 1PY 0.00000 0.00000 0.00000 0.99974 40 1PZ 0.00000 0.00000 0.00000 0.00000 1.03228 41 17 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 18 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 43 19 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 44 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 45 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 17 H 1S 0.85745 42 18 H 1S 0.00000 0.86221 43 19 O 1S 0.00000 0.00000 1.85706 44 1PX 0.00000 0.00000 0.00000 1.48809 45 1PY 0.00000 0.00000 0.00000 0.00000 1.39665 46 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 47 20 O 1S 0.00000 0.00000 0.00000 0.00000 0.00000 48 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 50 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 1PZ 1.68405 47 20 O 1S 0.00000 1.85707 48 1PX 0.00000 0.00000 1.48807 49 1PY 0.00000 0.00000 0.00000 1.39671 50 1PZ 0.00000 0.00000 0.00000 0.00000 1.68399 51 21 C 1S 0.00000 0.00000 0.00000 0.00000 0.00000 52 1PX 0.00000 0.00000 0.00000 0.00000 0.00000 53 1PY 0.00000 0.00000 0.00000 0.00000 0.00000 54 1PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 21 C 1S 1.12623 52 1PX 0.00000 0.96799 53 1PY 0.00000 0.00000 0.68993 54 1PZ 0.00000 0.00000 0.00000 1.00716 55 22 H 1S 0.00000 0.00000 0.00000 0.00000 0.87185 56 23 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 56 56 23 H 1S 0.87622 Gross orbital populations: 1 1 1 C 1S 1.10313 2 1PX 1.02336 3 1PY 1.00408 4 1PZ 1.07075 5 2 C 1S 1.12205 6 1PX 0.94921 7 1PY 1.04517 8 1PZ 0.96441 9 3 C 1S 1.12204 10 1PX 0.94916 11 1PY 1.04517 12 1PZ 0.96437 13 4 C 1S 1.10313 14 1PX 1.02340 15 1PY 1.00413 16 1PZ 1.07076 17 5 H 1S 0.85787 18 6 H 1S 0.85786 19 7 C 1S 1.13191 20 1PX 0.90475 21 1PY 0.97690 22 1PZ 0.97951 23 8 H 1S 0.82326 24 9 C 1S 1.13191 25 1PX 0.90474 26 1PY 0.97699 27 1PZ 0.97946 28 10 H 1S 0.82327 29 11 H 1S 0.87017 30 12 H 1S 0.87018 31 13 C 1S 1.08578 32 1PX 1.14046 33 1PY 0.99971 34 1PZ 1.03231 35 14 H 1S 0.85746 36 15 H 1S 0.86220 37 16 C 1S 1.08577 38 1PX 1.14045 39 1PY 0.99974 40 1PZ 1.03228 41 17 H 1S 0.85745 42 18 H 1S 0.86221 43 19 O 1S 1.85706 44 1PX 1.48809 45 1PY 1.39665 46 1PZ 1.68405 47 20 O 1S 1.85707 48 1PX 1.48807 49 1PY 1.39671 50 1PZ 1.68399 51 21 C 1S 1.12623 52 1PX 0.96799 53 1PY 0.68993 54 1PZ 1.00716 55 22 H 1S 0.87185 56 23 H 1S 0.87622 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.201321 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.080837 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.080736 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.201414 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857870 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.857860 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 3.993070 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.823262 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 3.993101 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.823270 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.870174 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870176 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 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 C 4.258264 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.857458 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.862199 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 4.258247 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.857450 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.862207 19 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 20 21 22 23 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 13 C 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 16 C 0.000000 0.000000 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 0.000000 0.000000 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 19 O 6.425862 0.000000 0.000000 0.000000 0.000000 20 O 0.000000 6.425843 0.000000 0.000000 0.000000 21 C 0.000000 0.000000 3.791312 0.000000 0.000000 22 H 0.000000 0.000000 0.000000 0.871852 0.000000 23 H 0.000000 0.000000 0.000000 0.000000 0.876216 Mulliken charges: 1 1 C -0.201321 2 C -0.080837 3 C -0.080736 4 C -0.201414 5 H 0.142130 6 H 0.142140 7 C 0.006930 8 H 0.176738 9 C 0.006899 10 H 0.176730 11 H 0.129826 12 H 0.129824 13 C -0.258264 14 H 0.142542 15 H 0.137801 16 C -0.258247 17 H 0.142550 18 H 0.137793 19 O -0.425862 20 O -0.425843 21 C 0.208688 22 H 0.128148 23 H 0.123784 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.059191 2 C 0.048986 3 C 0.049090 4 C -0.059274 7 C 0.183669 9 C 0.183629 13 C 0.022079 16 C 0.022097 19 O -0.425862 20 O -0.425843 21 C 0.460620 APT charges: 1 1 C -0.239637 2 C -0.040646 3 C -0.040482 4 C -0.239865 5 H 0.168959 6 H 0.168979 7 C 0.173972 8 H 0.142905 9 C 0.173770 10 H 0.142931 11 H 0.120356 12 H 0.120342 13 C -0.258916 14 H 0.127604 15 H 0.131506 16 C -0.258901 17 H 0.127611 18 H 0.131503 19 O -0.611861 20 O -0.611986 21 C 0.403195 22 H 0.102910 23 H 0.065652 Sum of APT charges = -0.00010 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.070677 2 C 0.079696 3 C 0.079874 4 C -0.070885 7 C 0.316877 9 C 0.316701 13 C 0.000195 16 C 0.000213 19 O -0.611861 20 O -0.611986 21 C 0.571756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0678 Y= -0.0002 Z= 0.2345 Tot= 0.2441 N-N= 3.833682323962D+02 E-N=-6.904700768982D+02 KE=-3.754919699039D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -1.169901 -1.024710 2 O -1.083901 -1.115493 3 O -1.061949 -0.869019 4 O -0.971868 -0.974433 5 O -0.947496 -0.964116 6 O -0.943825 -0.982714 7 O -0.870945 -0.804201 8 O -0.805745 -0.745596 9 O -0.783580 -0.807152 10 O -0.764685 -0.793705 11 O -0.657747 -0.622439 12 O -0.646373 -0.619395 13 O -0.624520 -0.617266 14 O -0.599633 -0.643702 15 O -0.572009 -0.472074 16 O -0.570923 -0.540378 17 O -0.558003 -0.580335 18 O -0.524322 -0.499590 19 O -0.503394 -0.527384 20 O -0.500869 -0.465167 21 O -0.492316 -0.516475 22 O -0.489799 -0.350452 23 O -0.474258 -0.404816 24 O -0.463251 -0.468023 25 O -0.433056 -0.424600 26 O -0.424103 -0.433288 27 O -0.422743 -0.444420 28 O -0.392713 -0.386243 29 O -0.308201 -0.376306 30 O -0.301902 -0.301105 31 V 0.011597 -0.282779 32 V 0.014585 -0.299746 33 V 0.058984 -0.187661 34 V 0.079004 -0.152301 35 V 0.086247 -0.259061 36 V 0.109594 -0.133742 37 V 0.150530 -0.219135 38 V 0.153201 -0.229129 39 V 0.158999 -0.146415 40 V 0.166132 -0.166989 41 V 0.177837 -0.273432 42 V 0.179296 -0.222137 43 V 0.184517 -0.186227 44 V 0.185231 -0.246042 45 V 0.194128 -0.229541 46 V 0.202625 -0.265684 47 V 0.207602 -0.260453 48 V 0.208745 -0.242839 49 V 0.213920 -0.269468 50 V 0.217962 -0.266524 51 V 0.223407 -0.252214 52 V 0.230722 -0.264170 53 V 0.234484 -0.249923 54 V 0.237108 -0.260384 55 V 0.239251 -0.215216 56 V 0.239901 -0.249488 Total kinetic energy from orbitals=-3.754919699039D+01 Exact polarizability: 101.011 -0.003 86.911 7.294 0.003 62.029 Approx polarizability: 81.524 -0.003 83.836 10.157 0.007 46.267 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 --- -959.7168 -2.9265 -2.3886 -1.1338 -0.0080 0.9016 Low frequencies --- 1.7661 90.7215 111.7422 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 15.9811618 7.8780853 13.0178702 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 -- -959.7168 90.7215 111.7422 Red. masses -- 6.6443 4.4320 5.2262 Frc consts -- 3.6056 0.0215 0.0384 IR Inten -- 15.8426 0.2243 0.7031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.11 -0.05 0.08 -0.07 0.02 0.09 0.06 -0.09 2 6 0.31 0.07 -0.12 0.20 0.07 0.01 0.23 0.09 -0.19 3 6 0.31 -0.07 -0.12 -0.20 0.07 -0.01 -0.23 0.09 0.19 4 6 -0.04 -0.11 -0.05 -0.08 -0.07 -0.02 -0.09 0.06 0.09 5 1 -0.15 -0.05 0.16 0.13 -0.17 0.05 0.15 0.07 -0.14 6 1 -0.15 0.05 0.16 -0.13 -0.17 -0.05 -0.15 0.07 0.14 7 6 -0.26 -0.14 0.19 -0.05 0.04 -0.06 -0.05 -0.11 0.10 8 1 0.30 0.13 -0.28 -0.03 0.16 -0.18 0.21 -0.12 -0.01 9 6 -0.26 0.14 0.19 0.05 0.04 0.06 0.05 -0.11 -0.10 10 1 0.30 -0.13 -0.28 0.03 0.16 0.18 -0.21 -0.12 0.01 11 1 0.01 -0.02 -0.02 -0.29 0.07 -0.07 -0.23 0.09 0.21 12 1 0.01 0.02 -0.02 0.29 0.07 0.07 0.23 0.09 -0.21 13 6 -0.01 0.00 0.02 -0.08 0.15 -0.02 0.00 -0.01 0.06 14 1 -0.01 -0.01 0.07 -0.10 0.26 -0.08 0.06 -0.03 -0.09 15 1 -0.04 0.02 -0.04 -0.07 0.10 0.01 0.15 -0.07 0.23 16 6 -0.01 0.00 0.02 0.08 0.15 0.02 0.00 -0.01 -0.06 17 1 -0.01 0.01 0.07 0.10 0.26 0.08 -0.06 -0.03 0.09 18 1 -0.04 -0.02 -0.04 0.07 0.10 -0.01 -0.15 -0.07 -0.23 19 8 0.00 -0.01 -0.01 0.01 -0.09 0.17 0.03 -0.03 -0.18 20 8 0.00 0.01 -0.01 -0.01 -0.09 -0.17 -0.03 -0.03 0.18 21 6 -0.02 0.00 -0.01 0.00 -0.18 0.00 0.00 0.02 0.00 22 1 -0.02 0.00 -0.01 0.00 -0.13 0.00 0.00 -0.05 0.00 23 1 -0.01 0.00 -0.01 0.00 -0.32 0.00 0.00 0.21 0.00 4 5 6 A A A Frequencies -- 166.4730 207.8333 214.5066 Red. masses -- 2.4612 4.3844 1.9807 Frc consts -- 0.0402 0.1116 0.0537 IR Inten -- 8.9423 9.8787 0.0529 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.07 0.00 0.03 0.03 -0.06 -0.02 2 6 0.04 0.00 0.00 0.01 0.00 -0.08 0.01 -0.03 0.01 3 6 0.04 0.00 0.00 0.01 0.00 -0.08 -0.01 -0.03 -0.01 4 6 0.01 0.00 0.04 -0.07 0.00 0.03 -0.03 -0.06 0.02 5 1 -0.02 0.00 0.06 -0.17 0.00 0.11 0.08 -0.07 -0.06 6 1 -0.02 0.00 0.06 -0.17 0.00 0.11 -0.08 -0.07 0.06 7 6 0.00 0.00 -0.07 0.02 0.00 -0.04 -0.02 0.08 -0.01 8 1 0.00 0.00 -0.07 0.09 -0.01 -0.05 -0.04 0.11 -0.03 9 6 0.00 0.00 -0.07 0.02 0.00 -0.04 0.02 0.08 0.01 10 1 0.01 0.00 -0.07 0.09 0.01 -0.05 0.04 0.11 0.03 11 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 -0.10 -0.02 -0.01 12 1 0.05 0.00 -0.01 -0.01 0.00 -0.10 0.10 -0.02 0.01 13 6 0.08 0.00 -0.01 0.20 0.00 -0.13 0.15 -0.01 -0.05 14 1 0.07 0.02 -0.02 0.25 0.01 -0.27 0.30 -0.17 -0.29 15 1 0.08 -0.01 0.00 0.32 0.00 -0.03 0.41 0.19 0.09 16 6 0.08 0.00 -0.01 0.20 0.00 -0.13 -0.15 -0.01 0.05 17 1 0.07 -0.02 -0.02 0.24 -0.01 -0.27 -0.30 -0.17 0.30 18 1 0.08 0.01 0.00 0.32 0.00 -0.03 -0.41 0.19 -0.09 19 8 -0.01 0.00 -0.07 -0.15 0.01 0.19 0.06 0.02 0.00 20 8 -0.01 0.00 -0.07 -0.15 -0.01 0.19 -0.06 0.02 0.00 21 6 -0.22 0.00 0.20 -0.01 0.00 0.01 0.00 -0.01 0.00 22 1 -0.09 0.00 0.61 -0.09 0.00 -0.25 0.00 -0.06 0.00 23 1 -0.65 0.00 0.15 0.27 0.00 0.05 0.00 -0.01 0.00 7 8 9 A A A Frequencies -- 226.8247 258.4719 357.8201 Red. masses -- 4.7621 4.7871 2.7922 Frc consts -- 0.1444 0.1884 0.2106 IR Inten -- 0.4115 0.8410 1.8017 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 2 6 -0.01 0.04 -0.02 0.09 -0.01 0.09 0.11 0.02 -0.05 3 6 0.01 0.04 0.02 0.09 0.01 0.09 0.11 -0.02 -0.05 4 6 -0.01 0.07 0.03 0.24 0.00 -0.07 -0.06 0.00 0.13 5 1 0.04 0.09 -0.07 0.40 0.01 -0.21 -0.18 0.00 0.23 6 1 -0.04 0.09 0.07 0.40 -0.01 -0.21 -0.18 0.00 0.23 7 6 0.07 -0.16 0.01 -0.05 0.00 -0.12 0.11 0.01 -0.13 8 1 0.11 -0.22 0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 9 6 -0.07 -0.16 -0.01 -0.05 0.00 -0.12 0.11 -0.01 -0.13 10 1 -0.11 -0.22 -0.06 -0.02 0.00 -0.13 0.13 0.00 -0.13 11 1 0.04 0.04 0.00 0.11 0.01 0.12 0.26 -0.05 -0.14 12 1 -0.04 0.04 0.00 0.11 -0.01 0.12 0.26 0.05 -0.14 13 6 0.11 0.04 -0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 14 1 0.22 -0.09 -0.18 -0.02 -0.01 0.17 -0.19 0.00 0.24 15 1 0.30 0.18 0.09 -0.06 0.00 0.06 -0.30 -0.01 -0.15 16 6 -0.12 0.04 0.02 -0.01 0.00 0.11 -0.11 0.00 0.02 17 1 -0.22 -0.09 0.18 -0.02 0.01 0.17 -0.19 0.00 0.24 18 1 -0.30 0.18 -0.09 -0.06 0.00 0.06 -0.30 0.01 -0.15 19 8 -0.26 -0.02 0.13 -0.19 0.01 0.04 -0.02 0.01 0.03 20 8 0.26 -0.02 -0.13 -0.19 -0.01 0.04 -0.02 -0.01 0.03 21 6 0.00 0.06 0.00 -0.10 0.00 -0.09 0.01 0.00 -0.02 22 1 0.00 0.31 0.00 -0.16 0.00 -0.28 -0.01 0.00 -0.09 23 1 0.00 -0.08 0.00 0.09 0.00 -0.07 0.08 0.00 -0.01 10 11 12 A A A Frequencies -- 452.5105 517.8565 558.1656 Red. masses -- 2.6297 4.4145 4.9160 Frc consts -- 0.3173 0.6975 0.9024 IR Inten -- 1.7746 0.6710 0.0533 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.00 0.15 -0.16 -0.13 -0.04 0.03 0.11 0.15 2 6 0.08 0.02 -0.04 -0.04 -0.03 -0.13 0.08 0.05 0.05 3 6 -0.08 0.02 0.04 0.04 -0.03 0.13 -0.08 0.05 -0.05 4 6 0.14 0.00 -0.15 0.16 -0.13 0.04 -0.03 0.11 -0.15 5 1 -0.42 -0.06 0.43 -0.37 -0.06 0.10 -0.07 0.00 0.30 6 1 0.42 -0.06 -0.43 0.37 -0.06 -0.10 0.07 0.00 -0.30 7 6 -0.10 0.01 0.08 0.12 -0.01 -0.13 0.23 0.00 -0.22 8 1 -0.04 0.03 0.03 0.16 0.03 -0.16 0.25 0.05 -0.24 9 6 0.10 0.01 -0.08 -0.12 -0.01 0.13 -0.23 0.00 0.22 10 1 0.04 0.03 -0.03 -0.16 0.03 0.16 -0.25 0.05 0.24 11 1 -0.03 0.01 0.07 -0.09 -0.01 0.01 -0.11 0.07 0.11 12 1 0.03 0.01 -0.07 0.09 -0.01 -0.01 0.11 0.07 -0.11 13 6 0.00 -0.05 -0.01 0.04 0.17 0.17 -0.02 -0.09 -0.09 14 1 0.06 -0.08 -0.13 0.06 0.12 0.17 0.04 -0.10 -0.24 15 1 0.12 -0.05 0.10 0.10 0.14 0.23 0.10 -0.05 -0.01 16 6 0.00 -0.05 0.01 -0.04 0.17 -0.17 0.02 -0.09 0.09 17 1 -0.06 -0.08 0.13 -0.06 0.12 -0.17 -0.04 -0.10 0.24 18 1 -0.12 -0.05 -0.10 -0.10 0.14 -0.23 -0.10 -0.05 0.01 19 8 -0.02 0.02 0.03 0.01 -0.01 -0.04 0.02 -0.04 -0.08 20 8 0.02 0.02 -0.03 -0.01 -0.01 0.04 -0.02 -0.04 0.08 21 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 22 1 0.00 0.02 0.00 0.00 0.02 0.00 0.00 0.02 0.00 23 1 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 13 14 15 A A A Frequencies -- 571.8474 696.3228 770.5183 Red. masses -- 5.9362 6.8903 5.6673 Frc consts -- 1.1437 1.9684 1.9824 IR Inten -- 1.9391 0.6821 4.7864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 0.02 -0.16 -0.01 0.00 -0.01 -0.06 -0.04 -0.03 2 6 -0.03 0.35 0.03 0.00 0.02 -0.01 -0.04 0.07 0.02 3 6 -0.03 -0.35 0.03 0.00 -0.02 -0.01 0.04 0.07 -0.02 4 6 -0.15 -0.02 -0.16 -0.01 0.00 -0.01 0.06 -0.04 0.03 5 1 0.00 -0.19 -0.11 -0.01 -0.01 0.00 0.00 -0.03 -0.08 6 1 0.00 0.19 -0.10 -0.01 0.01 0.00 0.00 -0.03 0.08 7 6 0.07 0.00 -0.09 0.14 -0.02 0.14 0.12 0.25 0.17 8 1 0.11 -0.03 -0.08 -0.17 0.31 -0.08 0.14 0.27 0.15 9 6 0.07 0.00 -0.09 0.14 0.02 0.14 -0.12 0.25 -0.17 10 1 0.11 0.03 -0.08 -0.17 -0.31 -0.08 -0.15 0.27 -0.15 11 1 0.02 -0.33 0.04 0.05 -0.03 -0.04 -0.31 0.13 0.18 12 1 0.02 0.33 0.04 0.05 0.03 -0.04 0.31 0.13 -0.18 13 6 0.05 -0.04 0.19 0.02 0.00 -0.01 0.02 -0.02 -0.03 14 1 0.09 0.05 -0.02 -0.02 0.05 0.04 -0.02 -0.03 0.08 15 1 0.16 0.12 0.20 -0.03 -0.03 -0.03 -0.09 -0.05 -0.11 16 6 0.05 0.04 0.19 0.02 0.00 -0.01 -0.01 -0.02 0.03 17 1 0.09 -0.05 -0.02 -0.02 -0.05 0.04 0.02 -0.04 -0.07 18 1 0.16 -0.12 0.20 -0.03 0.03 -0.03 0.09 -0.04 0.11 19 8 0.01 0.00 0.01 0.01 0.37 0.00 -0.16 -0.15 -0.10 20 8 0.01 0.01 0.01 0.01 -0.37 0.00 0.16 -0.15 0.10 21 6 0.01 0.00 0.01 -0.22 0.00 -0.18 0.00 -0.17 0.00 22 1 0.02 0.00 0.01 -0.24 0.00 -0.19 0.00 0.13 0.00 23 1 0.02 0.00 0.01 -0.36 0.00 -0.21 0.00 0.09 0.00 16 17 18 A A A Frequencies -- 772.0511 792.4865 829.4684 Red. masses -- 1.2638 1.1544 2.3450 Frc consts -- 0.4439 0.4272 0.9506 IR Inten -- 8.7256 63.8902 11.0623 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 -0.01 -0.03 -0.01 0.05 -0.10 -0.07 -0.06 2 6 0.00 0.04 -0.01 0.02 0.02 -0.02 -0.03 0.12 0.02 3 6 0.00 -0.04 -0.01 0.02 -0.02 -0.02 0.03 0.12 -0.02 4 6 -0.01 0.01 -0.01 -0.03 0.01 0.05 0.10 -0.07 0.06 5 1 0.07 -0.01 -0.07 0.33 0.05 -0.30 0.02 -0.03 -0.16 6 1 0.07 0.01 -0.07 0.33 -0.05 -0.30 -0.02 -0.03 0.16 7 6 -0.02 0.02 0.03 -0.02 0.02 0.03 -0.07 -0.07 -0.05 8 1 -0.22 -0.09 0.20 -0.11 -0.01 0.08 0.25 0.10 -0.32 9 6 -0.02 -0.02 0.03 -0.02 -0.02 0.03 0.07 -0.07 0.05 10 1 -0.22 0.08 0.20 -0.11 0.01 0.08 -0.25 0.10 0.32 11 1 0.06 -0.05 -0.04 0.39 -0.09 -0.24 -0.30 0.17 0.13 12 1 0.06 0.05 -0.04 0.39 0.09 -0.24 0.30 0.17 -0.13 13 6 0.09 0.00 -0.02 -0.02 0.01 -0.01 0.03 -0.04 -0.10 14 1 -0.15 0.24 0.31 0.06 -0.09 -0.12 -0.04 -0.05 0.09 15 1 -0.30 -0.25 -0.22 0.11 0.09 0.06 -0.16 -0.05 -0.24 16 6 0.09 0.00 -0.02 -0.02 -0.01 -0.01 -0.03 -0.04 0.10 17 1 -0.15 -0.24 0.31 0.06 0.09 -0.12 0.04 -0.05 -0.09 18 1 -0.30 0.25 -0.23 0.11 -0.09 0.06 0.16 -0.05 0.24 19 8 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 20 8 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 22 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.05 0.00 23 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 19 20 21 A A A Frequencies -- 858.9181 860.6376 933.3358 Red. masses -- 1.3224 1.1745 1.7240 Frc consts -- 0.5748 0.5126 0.8849 IR Inten -- 20.4851 19.4665 3.0811 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 0.02 -0.05 0.01 0.03 -0.01 0.04 0.12 2 6 -0.01 -0.07 0.01 -0.03 -0.03 0.01 -0.01 -0.08 0.01 3 6 0.01 -0.07 -0.01 -0.03 0.03 0.02 0.01 -0.08 -0.01 4 6 -0.03 0.03 -0.02 -0.05 -0.01 0.03 0.01 0.04 -0.12 5 1 -0.01 0.04 0.05 0.28 0.06 -0.28 0.31 0.08 -0.18 6 1 0.01 0.04 -0.05 0.28 -0.06 -0.28 -0.31 0.08 0.18 7 6 -0.06 0.01 0.02 0.00 -0.02 -0.01 -0.02 -0.02 0.01 8 1 0.42 0.27 -0.41 0.36 0.16 -0.32 -0.05 0.01 -0.01 9 6 0.06 0.01 -0.02 0.00 0.02 -0.01 0.02 -0.02 -0.01 10 1 -0.42 0.27 0.41 0.36 -0.16 -0.32 0.05 0.01 0.01 11 1 0.20 -0.10 -0.09 -0.16 0.04 0.03 -0.43 0.02 0.30 12 1 -0.20 -0.10 0.09 -0.16 -0.04 0.03 0.43 0.02 -0.30 13 6 0.00 0.02 0.01 0.03 0.01 0.00 0.06 0.03 0.04 14 1 0.00 0.04 0.01 -0.05 0.12 0.09 -0.01 0.06 0.20 15 1 0.00 0.06 -0.01 -0.08 -0.13 -0.02 -0.07 0.04 -0.07 16 6 0.00 0.02 -0.01 0.03 -0.01 0.00 -0.06 0.03 -0.04 17 1 0.00 0.04 -0.01 -0.05 -0.12 0.09 0.01 0.06 -0.20 18 1 0.00 0.06 0.01 -0.08 0.13 -0.02 0.07 0.04 0.07 19 8 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.00 -0.01 0.00 20 8 0.03 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.00 21 6 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 0.03 0.00 22 1 0.00 0.08 0.00 0.01 0.00 0.00 0.00 0.03 0.00 23 1 0.00 0.04 0.00 0.02 0.00 0.00 0.00 0.02 0.00 22 23 24 A A A Frequencies -- 945.8564 957.8867 978.2318 Red. masses -- 1.4044 1.4636 2.1223 Frc consts -- 0.7403 0.7912 1.1966 IR Inten -- 0.1637 1.4319 45.9778 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.06 -0.10 -0.03 0.07 -0.01 0.00 0.01 2 6 -0.06 -0.05 0.01 0.01 0.04 0.00 0.00 -0.01 0.00 3 6 -0.06 0.05 0.01 -0.01 0.04 0.00 0.00 -0.01 0.00 4 6 0.02 0.01 -0.06 0.10 -0.03 -0.07 0.01 0.00 -0.01 5 1 -0.25 -0.01 0.16 0.40 0.01 -0.38 0.03 0.02 -0.04 6 1 -0.25 0.01 0.16 -0.40 0.01 0.38 -0.03 0.02 0.04 7 6 -0.01 0.01 0.02 0.00 0.01 -0.01 0.03 -0.01 0.03 8 1 0.13 0.18 -0.19 0.02 0.03 -0.03 0.43 -0.29 0.14 9 6 -0.01 -0.01 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 10 1 0.13 -0.18 -0.19 -0.02 0.03 0.03 -0.43 -0.29 -0.14 11 1 0.41 -0.05 -0.32 0.26 -0.02 -0.14 -0.05 0.00 0.05 12 1 0.41 0.05 -0.32 -0.26 -0.02 0.14 0.05 0.00 -0.05 13 6 0.03 0.05 0.05 -0.06 -0.01 0.02 0.00 0.00 -0.01 14 1 -0.02 0.15 0.05 0.03 -0.04 -0.18 0.00 0.02 0.00 15 1 -0.01 -0.08 0.08 0.13 -0.03 0.18 -0.03 0.02 -0.03 16 6 0.03 -0.05 0.05 0.06 -0.01 -0.02 0.00 0.00 0.01 17 1 -0.02 -0.15 0.05 -0.03 -0.04 0.18 0.00 0.02 0.00 18 1 -0.01 0.08 0.08 -0.13 -0.03 -0.18 0.03 0.02 0.03 19 8 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.13 0.01 20 8 -0.01 0.01 -0.01 0.01 0.00 0.01 0.01 0.13 -0.01 21 6 0.02 0.00 0.01 0.00 -0.01 0.00 0.00 -0.23 0.00 22 1 0.02 0.00 0.01 0.00 0.01 0.00 0.00 -0.56 0.00 23 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.06 0.00 25 26 27 A A A Frequencies -- 986.9233 1001.0135 1008.2524 Red. masses -- 1.4889 2.3658 1.6366 Frc consts -- 0.8545 1.3967 0.9802 IR Inten -- 1.2120 10.6489 2.0281 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.02 -0.02 0.05 2 6 0.00 0.00 0.00 0.02 -0.07 -0.09 0.06 0.07 -0.01 3 6 0.00 0.00 0.00 0.02 0.07 -0.09 -0.06 0.07 0.01 4 6 0.00 0.00 0.00 -0.04 -0.02 -0.01 -0.02 -0.02 -0.05 5 1 0.00 0.00 0.00 0.01 0.13 -0.14 0.15 -0.20 0.07 6 1 0.00 0.00 0.00 0.01 -0.13 -0.14 -0.15 -0.20 -0.07 7 6 -0.01 0.00 0.00 0.01 -0.01 -0.03 0.01 0.01 0.00 8 1 0.01 -0.01 0.00 -0.09 -0.26 0.24 0.01 -0.02 0.02 9 6 -0.01 0.00 0.00 0.01 0.01 -0.03 -0.01 0.01 0.00 10 1 0.01 0.01 0.00 -0.09 0.26 0.24 -0.01 -0.02 -0.02 11 1 0.00 0.00 0.01 -0.33 0.11 -0.25 0.28 -0.02 -0.25 12 1 0.00 0.00 0.01 -0.33 -0.11 -0.25 -0.28 -0.02 0.25 13 6 0.00 0.00 0.00 0.03 0.16 0.13 0.13 -0.01 0.04 14 1 0.00 -0.01 0.00 0.03 0.13 0.09 0.01 -0.13 0.43 15 1 -0.01 -0.01 -0.01 0.04 0.24 0.05 -0.15 -0.12 -0.14 16 6 0.00 0.00 0.00 0.03 -0.16 0.13 -0.13 -0.01 -0.04 17 1 0.00 0.01 0.00 0.03 -0.13 0.09 -0.01 -0.13 -0.43 18 1 -0.01 0.01 -0.01 0.04 -0.24 0.05 0.15 -0.12 0.14 19 8 -0.03 0.00 0.04 0.01 0.01 0.02 0.00 0.00 0.00 20 8 -0.03 0.00 0.04 0.01 -0.01 0.02 0.00 0.00 0.00 21 6 0.13 0.00 -0.14 -0.03 0.00 -0.03 0.00 -0.01 0.00 22 1 0.32 0.00 0.62 -0.02 0.00 0.00 0.00 -0.01 0.00 23 1 -0.66 0.00 -0.18 -0.06 0.00 -0.03 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 1029.7605 1045.1223 1053.0002 Red. masses -- 1.0700 1.8255 2.1232 Frc consts -- 0.6685 1.1748 1.3871 IR Inten -- 0.3710 41.2284 14.0653 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 0.06 0.00 0.00 2 6 0.00 0.01 0.01 -0.02 0.00 0.03 -0.08 0.08 0.11 3 6 0.00 0.01 -0.01 -0.02 0.00 0.03 0.08 0.08 -0.11 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 5 1 0.00 -0.02 0.01 -0.02 -0.02 0.03 0.08 -0.30 0.21 6 1 0.00 -0.02 -0.01 -0.02 0.02 0.03 -0.08 -0.30 -0.21 7 6 -0.01 0.00 -0.02 0.00 -0.03 0.01 -0.05 -0.01 -0.01 8 1 -0.07 0.06 -0.05 0.41 -0.40 0.21 0.05 0.01 -0.06 9 6 0.01 0.00 0.02 0.00 0.03 0.01 0.05 -0.02 0.01 10 1 0.07 0.06 0.05 0.41 0.40 0.22 -0.05 0.01 0.06 11 1 -0.01 0.01 -0.01 0.16 -0.03 -0.01 -0.23 0.12 0.05 12 1 0.01 0.01 0.01 0.16 0.03 -0.01 0.23 0.12 -0.05 13 6 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.04 -0.01 0.13 14 1 0.01 -0.02 0.00 -0.02 0.03 -0.03 0.08 -0.26 0.04 15 1 0.01 0.00 0.02 0.01 -0.14 0.06 0.18 -0.13 0.32 16 6 0.00 0.00 -0.01 0.00 0.02 -0.02 0.04 -0.01 -0.13 17 1 -0.01 -0.02 0.00 -0.02 -0.03 -0.03 -0.08 -0.26 -0.04 18 1 -0.01 0.00 -0.02 0.01 0.14 0.06 -0.18 -0.13 -0.32 19 8 -0.02 -0.02 0.02 0.06 -0.05 0.04 -0.02 0.02 -0.02 20 8 0.02 -0.02 -0.02 0.06 0.05 0.04 0.02 0.02 0.02 21 6 0.00 0.03 0.00 -0.17 0.00 -0.14 0.00 -0.04 0.00 22 1 0.00 -0.62 0.00 -0.14 0.00 -0.13 0.00 0.09 0.00 23 1 0.00 0.77 0.00 -0.16 0.00 -0.11 0.00 -0.05 0.00 31 32 33 A A A Frequencies -- 1068.6823 1086.3507 1108.8333 Red. masses -- 4.2525 3.3643 1.4942 Frc consts -- 2.8615 2.3393 1.0824 IR Inten -- 1.8234 30.9502 2.3774 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.06 0.06 0.04 2 6 -0.02 0.03 0.02 0.00 -0.03 0.03 0.01 0.07 0.02 3 6 0.02 0.03 -0.02 0.00 0.03 0.03 0.01 -0.07 0.02 4 6 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.06 -0.06 0.04 5 1 0.03 -0.08 0.03 -0.01 -0.01 0.00 0.04 0.01 0.09 6 1 -0.03 -0.08 -0.03 -0.01 0.01 0.00 0.04 -0.01 0.09 7 6 0.16 -0.03 0.21 -0.15 -0.04 -0.15 0.03 0.00 0.01 8 1 0.48 0.09 -0.10 0.02 -0.38 0.12 -0.06 0.04 0.01 9 6 -0.16 -0.03 -0.21 -0.15 0.04 -0.15 0.03 0.00 0.01 10 1 -0.48 0.09 0.10 0.02 0.38 0.12 -0.06 -0.04 0.01 11 1 -0.04 0.04 0.04 0.17 0.00 0.02 -0.22 -0.05 -0.27 12 1 0.04 0.04 -0.04 0.16 0.00 0.02 -0.22 0.05 -0.27 13 6 -0.02 0.00 0.03 -0.01 -0.01 -0.01 -0.05 0.05 -0.04 14 1 0.02 -0.06 -0.01 -0.04 0.16 -0.11 -0.07 0.35 -0.31 15 1 0.04 -0.03 0.08 0.02 -0.31 0.18 0.03 -0.28 0.19 16 6 0.02 0.00 -0.03 -0.01 0.01 -0.01 -0.05 -0.05 -0.04 17 1 -0.02 -0.06 0.01 -0.04 -0.16 -0.11 -0.07 -0.35 -0.31 18 1 -0.04 -0.03 -0.08 0.02 0.31 0.18 0.03 0.28 0.19 19 8 0.14 -0.05 0.12 0.07 0.17 0.04 -0.02 -0.02 -0.01 20 8 -0.14 -0.05 -0.12 0.07 -0.17 0.04 -0.02 0.02 -0.01 21 6 0.00 0.22 0.00 0.12 0.00 0.11 0.00 0.00 0.00 22 1 0.00 -0.36 0.00 0.12 0.00 0.16 -0.01 0.00 -0.02 23 1 0.00 -0.22 0.00 0.21 0.00 0.10 -0.03 0.00 -0.01 34 35 36 A A A Frequencies -- 1142.5746 1143.5681 1168.6159 Red. masses -- 1.1135 1.4774 2.0571 Frc consts -- 0.8564 1.1384 1.6552 IR Inten -- 1.0346 15.3035 118.5656 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.05 0.04 0.02 -0.02 -0.01 -0.01 2 6 -0.01 0.00 0.02 -0.05 0.06 0.06 0.01 -0.01 0.02 3 6 0.01 0.00 -0.02 -0.05 -0.06 0.06 0.01 0.01 0.02 4 6 0.00 0.00 0.00 0.05 -0.04 0.02 -0.02 0.01 -0.01 5 1 -0.01 0.02 -0.01 0.06 -0.11 0.12 0.13 -0.30 0.08 6 1 0.01 0.02 0.01 0.06 0.11 0.12 0.13 0.30 0.08 7 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 8 1 0.00 0.02 -0.02 0.16 -0.06 -0.02 -0.44 0.33 -0.20 9 6 0.00 0.00 0.00 -0.05 0.00 -0.01 -0.05 0.00 -0.06 10 1 0.00 0.02 0.02 0.16 0.06 -0.02 -0.44 -0.33 -0.20 11 1 -0.05 0.00 -0.09 -0.13 -0.07 -0.36 -0.03 0.02 -0.02 12 1 0.05 0.00 0.09 -0.13 0.07 -0.36 -0.03 -0.02 -0.02 13 6 0.07 0.00 -0.01 0.01 0.04 -0.05 -0.01 0.03 -0.01 14 1 -0.07 0.41 -0.13 0.05 -0.22 0.13 0.01 -0.02 0.02 15 1 0.01 -0.50 0.19 -0.11 0.33 -0.29 0.01 -0.04 0.03 16 6 -0.07 0.00 0.01 0.01 -0.04 -0.05 -0.01 -0.03 -0.01 17 1 0.07 0.41 0.13 0.05 0.22 0.13 0.01 0.02 0.02 18 1 -0.01 -0.50 -0.20 -0.11 -0.33 -0.29 0.01 0.04 0.03 19 8 0.00 0.00 0.00 0.02 0.03 0.01 0.11 -0.04 0.09 20 8 0.00 0.00 0.00 0.02 -0.03 0.01 0.11 0.04 0.09 21 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.11 0.00 -0.09 22 1 0.00 -0.01 0.00 0.01 0.00 0.03 -0.03 0.00 0.05 23 1 0.00 0.00 0.00 0.04 0.00 0.01 0.04 0.00 -0.03 37 38 39 A A A Frequencies -- 1173.5814 1189.6692 1192.1717 Red. masses -- 1.3217 1.0305 1.3217 Frc consts -- 1.0725 0.8593 1.1068 IR Inten -- 55.0767 0.2396 0.7285 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.04 0.02 0.00 0.01 0.01 0.00 0.00 0.00 2 6 -0.02 0.03 -0.01 0.02 -0.01 0.01 0.00 0.00 0.00 3 6 -0.02 -0.03 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 4 6 0.04 -0.04 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 5 1 -0.25 0.60 -0.17 -0.13 0.31 -0.11 0.00 0.00 0.00 6 1 -0.25 -0.60 -0.17 0.13 0.31 0.11 0.00 0.00 0.00 7 6 -0.03 0.01 -0.02 0.00 0.00 0.00 0.05 -0.06 0.04 8 1 -0.10 0.10 -0.08 0.01 0.01 -0.01 -0.38 0.39 -0.22 9 6 -0.03 -0.01 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.04 10 1 -0.10 -0.10 -0.08 -0.01 0.01 0.01 0.38 0.39 0.22 11 1 0.00 -0.04 -0.04 -0.30 -0.01 -0.49 0.01 0.00 0.02 12 1 0.00 0.04 -0.04 0.30 -0.01 0.49 -0.01 0.00 -0.02 13 6 0.01 -0.05 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 14 1 0.00 0.01 -0.02 0.04 -0.18 0.06 0.01 -0.01 0.00 15 1 -0.03 0.06 -0.07 0.00 -0.05 0.03 -0.02 0.01 -0.01 16 6 0.01 0.05 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 17 1 0.00 -0.01 -0.02 -0.04 -0.18 -0.06 -0.01 -0.01 0.00 18 1 -0.03 -0.06 -0.07 0.00 -0.05 -0.03 0.02 0.01 0.01 19 8 0.04 -0.01 0.03 0.00 0.00 0.00 -0.03 0.05 -0.03 20 8 0.04 0.01 0.03 0.00 0.00 0.00 0.03 0.05 0.03 21 6 -0.03 0.00 -0.03 0.00 0.00 0.00 0.00 -0.03 0.00 22 1 -0.01 0.00 0.03 0.00 -0.01 0.00 0.00 -0.38 0.00 23 1 0.02 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.38 0.00 40 41 42 A A A Frequencies -- 1201.3452 1271.8268 1282.0589 Red. masses -- 1.0819 1.1163 1.3975 Frc consts -- 0.9200 1.0638 1.3534 IR Inten -- 8.0436 15.4833 2.9161 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.03 0.02 3 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.02 4 6 0.01 0.03 0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 5 1 0.02 -0.05 0.03 0.00 0.00 0.00 -0.06 0.11 -0.04 6 1 0.02 0.05 0.03 0.00 0.00 0.00 -0.06 -0.11 -0.04 7 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.01 8 1 0.06 0.01 -0.02 0.00 0.00 0.00 0.01 -0.01 0.01 9 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.01 10 1 0.06 -0.01 -0.02 0.00 0.00 0.00 0.01 0.01 0.01 11 1 0.14 0.00 0.28 -0.02 0.00 -0.04 0.08 -0.01 0.20 12 1 0.14 0.00 0.28 0.02 0.00 0.04 0.08 0.01 0.20 13 6 0.00 0.04 0.01 -0.02 -0.03 -0.06 0.00 0.12 -0.01 14 1 -0.04 0.37 -0.29 -0.24 0.19 0.41 0.19 -0.29 -0.17 15 1 -0.11 0.32 -0.23 0.38 0.18 0.23 -0.23 -0.24 -0.07 16 6 0.00 -0.04 0.01 0.02 -0.03 0.06 0.00 -0.12 -0.01 17 1 -0.04 -0.37 -0.29 0.24 0.19 -0.41 0.19 0.29 -0.17 18 1 -0.11 -0.32 -0.23 -0.38 0.18 -0.23 -0.23 0.24 -0.08 19 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 20 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 -0.03 22 1 0.00 0.00 -0.01 0.00 -0.06 0.00 0.10 0.00 0.38 23 1 -0.01 0.00 0.00 0.00 -0.06 0.00 0.39 0.00 0.03 43 44 45 A A A Frequencies -- 1284.7704 1287.6853 1301.6341 Red. masses -- 1.5364 1.1843 1.5575 Frc consts -- 1.4941 1.1570 1.5547 IR Inten -- 5.1114 36.5277 5.4373 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.02 -0.01 2 6 0.01 0.03 0.04 0.00 -0.02 -0.02 -0.01 -0.01 -0.02 3 6 0.01 -0.03 0.04 0.00 0.02 -0.02 0.01 -0.01 0.02 4 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.02 0.01 5 1 -0.07 0.14 -0.05 0.03 -0.07 0.02 0.06 -0.13 0.05 6 1 -0.07 -0.14 -0.05 0.03 0.06 0.02 -0.06 -0.13 -0.05 7 6 -0.01 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.05 -0.05 8 1 -0.03 0.01 -0.02 -0.02 0.01 -0.01 0.11 -0.15 0.09 9 6 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.06 0.05 0.05 10 1 -0.03 -0.01 -0.02 -0.02 -0.01 -0.01 -0.11 -0.15 -0.09 11 1 0.11 -0.02 0.23 -0.05 0.01 -0.12 -0.05 -0.01 -0.09 12 1 0.11 0.02 0.23 -0.05 -0.01 -0.12 0.05 -0.01 0.09 13 6 -0.01 0.12 -0.06 0.02 -0.04 0.07 0.00 -0.01 0.00 14 1 -0.01 -0.09 0.16 0.19 -0.18 -0.34 0.02 0.02 -0.09 15 1 0.07 -0.03 0.08 -0.30 -0.18 -0.18 -0.05 0.02 -0.05 16 6 -0.01 -0.12 -0.06 0.02 0.04 0.07 0.00 -0.01 0.00 17 1 -0.01 0.09 0.16 0.19 0.18 -0.34 -0.02 0.02 0.09 18 1 0.07 0.03 0.08 -0.30 0.18 -0.18 0.05 0.02 0.05 19 8 0.01 -0.01 0.01 0.01 0.00 0.01 -0.05 -0.04 -0.03 20 8 0.01 0.01 0.01 0.01 0.00 0.01 0.05 -0.04 0.03 21 6 0.06 0.00 0.05 0.03 0.00 0.03 0.00 0.14 0.00 22 1 -0.15 0.00 -0.56 -0.10 0.00 -0.35 0.00 -0.64 0.00 23 1 -0.58 0.00 -0.04 -0.36 0.00 -0.02 0.00 -0.61 0.00 46 47 48 A A A Frequencies -- 1305.0194 1346.7422 1384.8021 Red. masses -- 1.3364 1.8658 4.6626 Frc consts -- 1.3410 1.9938 5.2681 IR Inten -- 0.2870 20.1877 28.2544 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 0.01 -0.03 0.00 0.07 -0.16 0.06 2 6 -0.04 -0.02 -0.07 0.03 0.05 0.07 -0.01 0.08 -0.15 3 6 0.04 -0.02 0.07 -0.03 0.05 -0.07 -0.01 -0.08 -0.15 4 6 0.03 0.06 0.02 -0.01 -0.03 0.00 0.07 0.16 0.06 5 1 0.19 -0.41 0.15 -0.10 0.20 -0.07 -0.02 -0.06 0.07 6 1 -0.20 -0.41 -0.15 0.10 0.20 0.07 -0.02 0.06 0.07 7 6 0.02 -0.01 0.01 0.00 0.00 0.00 -0.10 0.30 0.02 8 1 -0.04 0.04 -0.02 0.01 0.00 -0.01 0.38 0.11 0.02 9 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.10 -0.30 0.02 10 1 0.04 0.04 0.02 -0.01 0.00 0.01 0.38 -0.11 0.02 11 1 -0.21 -0.01 -0.33 0.02 0.03 -0.01 -0.19 -0.01 0.08 12 1 0.21 -0.01 0.33 -0.02 0.03 0.01 -0.19 0.02 0.08 13 6 -0.01 -0.04 0.00 0.04 -0.11 0.13 -0.01 0.03 0.03 14 1 -0.03 0.16 -0.13 -0.09 0.42 -0.17 0.01 -0.13 0.12 15 1 -0.03 0.16 -0.10 -0.01 0.39 -0.19 0.09 -0.22 0.21 16 6 0.01 -0.04 0.00 -0.04 -0.11 -0.13 -0.01 -0.03 0.03 17 1 0.03 0.16 0.13 0.09 0.42 0.17 0.01 0.13 0.12 18 1 0.03 0.16 0.10 0.01 0.39 0.19 0.09 0.22 0.21 19 8 0.01 0.01 0.01 0.00 0.00 0.00 0.03 0.03 0.01 20 8 -0.01 0.01 -0.01 0.00 0.00 0.00 0.03 -0.03 0.01 21 6 0.00 -0.03 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 22 1 0.00 0.16 0.00 0.00 -0.01 0.00 -0.03 0.00 -0.03 23 1 0.00 0.15 0.00 0.00 0.00 0.00 -0.03 0.00 -0.02 49 50 51 A A A Frequencies -- 1443.8109 1549.4146 1598.3315 Red. masses -- 3.5461 8.6810 7.9384 Frc consts -- 4.3554 12.2787 11.9486 IR Inten -- 2.2792 20.8145 6.8977 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.23 0.07 -0.14 0.35 -0.11 0.26 -0.19 0.23 2 6 -0.14 0.01 -0.18 0.12 -0.13 0.16 -0.24 0.15 -0.28 3 6 -0.14 -0.01 -0.18 0.12 0.13 0.16 0.24 0.15 0.28 4 6 0.07 -0.23 0.07 -0.14 -0.35 -0.11 -0.26 -0.19 -0.23 5 1 0.23 -0.19 0.20 0.02 0.04 -0.06 -0.06 0.32 0.00 6 1 0.23 0.19 0.20 0.02 -0.04 -0.06 0.06 0.32 0.00 7 6 0.00 -0.03 0.00 0.01 0.37 -0.02 -0.01 -0.01 0.01 8 1 -0.04 0.00 -0.01 0.16 0.09 0.22 0.00 0.01 -0.02 9 6 0.00 0.03 0.00 0.01 -0.37 -0.02 0.01 -0.01 -0.01 10 1 -0.04 0.00 -0.01 0.16 -0.09 0.22 0.00 0.01 0.02 11 1 0.27 -0.06 0.35 0.07 0.09 0.09 -0.03 0.15 -0.10 12 1 0.27 0.06 0.35 0.07 -0.09 0.09 0.03 0.15 0.10 13 6 0.02 0.01 0.04 0.00 -0.02 -0.02 -0.02 -0.01 -0.05 14 1 0.01 -0.13 0.15 0.01 0.10 -0.11 0.02 0.10 -0.16 15 1 0.03 -0.08 0.07 -0.04 0.10 -0.09 -0.04 0.05 -0.05 16 6 0.02 -0.01 0.04 0.00 0.02 -0.02 0.02 -0.01 0.05 17 1 0.01 0.13 0.15 0.01 -0.10 -0.11 -0.02 0.10 0.16 18 1 0.03 0.08 0.07 -0.04 -0.10 -0.09 0.04 0.05 0.05 19 8 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 20 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 21 6 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 0.00 52 53 54 A A A Frequencies -- 2651.0658 2657.0496 2673.2281 Red. masses -- 1.0787 1.0953 1.0897 Frc consts -- 4.4669 4.5559 4.5880 IR Inten -- 0.1842 25.9090 76.3056 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 12 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 13 6 -0.05 0.00 0.01 0.00 0.00 0.00 -0.06 0.00 0.02 14 1 0.43 0.18 0.16 -0.02 -0.01 -0.01 0.43 0.18 0.16 15 1 0.31 -0.17 -0.36 -0.01 0.00 0.01 0.30 -0.18 -0.36 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 -0.06 0.00 0.02 17 1 -0.43 0.18 -0.16 -0.02 0.01 -0.01 0.43 -0.18 0.16 18 1 -0.31 -0.18 0.36 -0.01 0.00 0.01 0.30 0.18 -0.36 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.00 0.07 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.64 0.00 -0.17 0.05 0.00 -0.01 23 1 0.00 0.00 0.00 0.05 0.00 -0.74 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 2697.1575 2732.6554 2733.9152 Red. masses -- 1.0403 1.0531 1.0457 Frc consts -- 4.4588 4.6334 4.6051 IR Inten -- 30.3655 9.0842 43.2836 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 0.01 0.01 0.00 -0.01 -0.01 3 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 0.01 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.01 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.00 0.00 11 1 0.00 0.00 0.00 -0.02 -0.13 0.01 -0.02 -0.12 0.01 12 1 0.00 0.00 0.00 0.02 -0.13 -0.01 -0.02 0.12 0.01 13 6 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 -0.02 -0.03 14 1 -0.01 0.00 0.00 0.45 0.17 0.13 0.45 0.17 0.13 15 1 -0.02 0.01 0.02 -0.32 0.15 0.33 -0.32 0.16 0.33 16 6 0.00 0.00 0.00 0.01 -0.03 0.03 -0.01 0.02 -0.03 17 1 -0.01 0.00 0.00 -0.45 0.17 -0.13 0.45 -0.17 0.13 18 1 -0.02 -0.01 0.02 0.32 0.16 -0.33 -0.32 -0.15 0.33 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.04 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.70 0.00 -0.23 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 -0.09 0.00 0.66 0.00 0.00 0.00 0.00 0.00 -0.02 58 59 60 A A A Frequencies -- 2737.3515 2741.4759 2747.5610 Red. masses -- 1.0702 1.0715 1.0746 Frc consts -- 4.7247 4.7446 4.7796 IR Inten -- 32.2332 38.5924 176.1158 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 2 6 0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.02 0.00 3 6 -0.01 -0.05 0.00 -0.01 -0.05 0.00 0.00 -0.02 0.00 4 6 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 5 1 -0.08 -0.07 -0.09 0.07 0.06 0.08 -0.04 -0.03 -0.04 6 1 0.08 -0.07 0.09 0.07 -0.07 0.09 0.04 -0.03 0.04 7 6 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.04 -0.03 8 1 -0.06 -0.16 -0.17 0.05 0.12 0.13 0.17 0.44 0.47 9 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.01 -0.04 0.03 10 1 0.06 -0.16 0.17 0.05 -0.12 0.13 -0.17 0.44 -0.46 11 1 0.10 0.62 -0.05 0.10 0.65 -0.06 0.04 0.23 -0.02 12 1 -0.10 0.62 0.05 0.10 -0.64 -0.06 -0.04 0.23 0.02 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 1 0.09 0.03 0.03 0.09 0.03 0.03 0.02 0.01 0.01 15 1 -0.06 0.03 0.06 -0.05 0.02 0.05 -0.01 0.00 0.01 16 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 17 1 -0.09 0.03 -0.03 0.09 -0.03 0.03 -0.02 0.01 -0.01 18 1 0.06 0.03 -0.06 -0.05 -0.02 0.05 0.01 0.00 -0.01 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 62 63 A A A Frequencies -- 2752.6658 2759.1033 2770.1335 Red. masses -- 1.0806 1.0699 1.0777 Frc consts -- 4.8240 4.7988 4.8727 IR Inten -- 80.5989 75.2811 144.5167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 -0.03 -0.03 -0.03 -0.03 -0.02 -0.04 2 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 3 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 4 6 0.01 0.00 0.01 0.03 -0.03 0.03 -0.03 0.02 -0.04 5 1 -0.10 -0.09 -0.12 0.38 0.34 0.46 0.37 0.34 0.44 6 1 -0.10 0.09 -0.12 -0.38 0.34 -0.46 0.37 -0.34 0.44 7 6 -0.01 -0.04 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.01 8 1 0.17 0.44 0.47 0.00 0.01 0.01 0.04 0.09 0.10 9 6 -0.01 0.04 -0.04 0.00 0.00 0.00 0.00 0.01 -0.01 10 1 0.17 -0.44 0.47 0.00 0.01 -0.01 0.04 -0.09 0.10 11 1 -0.02 -0.15 0.01 0.03 0.15 -0.01 -0.03 -0.16 0.01 12 1 -0.02 0.15 0.01 -0.03 0.15 0.01 -0.03 0.16 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.02 -0.01 -0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 15 1 0.01 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.01 -0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 -0.01 18 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 -0.02 19 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.02 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 23 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 8 and mass 15.99491 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 1 and mass 1.00783 Molecular mass: 152.08373 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 949.835561643.885651763.77241 X 0.99984 0.00000 0.01798 Y 0.00000 1.00000 -0.00009 Z -0.01798 0.00009 0.99984 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.09119 0.05269 0.04911 Rotational constants (GHZ): 1.90006 1.09785 1.02323 1 imaginary frequencies ignored. Zero-point vibrational energy 469171.9 (Joules/Mol) 112.13477 (Kcal/Mol) Warning -- explicit consideration of 12 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 130.53 160.77 239.52 299.03 308.63 (Kelvin) 326.35 371.88 514.82 651.06 745.08 803.07 822.76 1001.85 1108.60 1110.81 1140.21 1193.42 1235.79 1238.26 1342.86 1360.87 1378.18 1407.46 1419.96 1440.23 1450.65 1481.59 1503.70 1515.03 1537.59 1563.01 1595.36 1643.91 1645.34 1681.38 1688.52 1711.67 1715.27 1728.47 1829.87 1844.59 1848.50 1852.69 1872.76 1877.63 1937.66 1992.42 2077.32 2229.26 2299.64 3814.29 3822.90 3846.17 3880.60 3931.68 3933.49 3938.43 3944.37 3953.12 3960.47 3969.73 3985.60 Zero-point correction= 0.178698 (Hartree/Particle) Thermal correction to Energy= 0.188136 Thermal correction to Enthalpy= 0.189080 Thermal correction to Gibbs Free Energy= 0.144336 Sum of electronic and zero-point Energies= 0.173265 Sum of electronic and thermal Energies= 0.182703 Sum of electronic and thermal Enthalpies= 0.183647 Sum of electronic and thermal Free Energies= 0.138903 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 118.057 37.563 94.171 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.968 Rotational 0.889 2.981 29.400 Vibrational 116.279 31.602 23.803 Vibration 1 0.602 1.956 3.644 Vibration 2 0.607 1.940 3.238 Vibration 3 0.624 1.884 2.475 Vibration 4 0.641 1.829 2.063 Vibration 5 0.644 1.819 2.005 Vibration 6 0.650 1.800 1.904 Vibration 7 0.667 1.748 1.672 Vibration 8 0.733 1.559 1.132 Vibration 9 0.811 1.355 0.788 Vibration 10 0.873 1.210 0.615 Vibration 11 0.914 1.122 0.528 Vibration 12 0.928 1.092 0.501 Q Log10(Q) Ln(Q) Total Bot 0.407421D-66 -66.389956 -152.868523 Total V=0 0.638704D+16 15.805300 36.393048 Vib (Bot) 0.930330D-80 -80.031363 -184.279024 Vib (Bot) 1 0.226605D+01 0.355269 0.818037 Vib (Bot) 2 0.183221D+01 0.262976 0.605524 Vib (Bot) 3 0.121194D+01 0.083482 0.192224 Vib (Bot) 4 0.956478D+00 -0.019325 -0.044498 Vib (Bot) 5 0.924234D+00 -0.034218 -0.078790 Vib (Bot) 6 0.869528D+00 -0.060717 -0.139805 Vib (Bot) 7 0.752025D+00 -0.123768 -0.284986 Vib (Bot) 8 0.512984D+00 -0.289896 -0.667510 Vib (Bot) 9 0.378195D+00 -0.422284 -0.972344 Vib (Bot) 10 0.312308D+00 -0.505416 -1.163764 Vib (Bot) 11 0.278949D+00 -0.554474 -1.276725 Vib (Bot) 12 0.268646D+00 -0.570820 -1.314361 Vib (V=0) 0.145845D+03 2.163893 4.982547 Vib (V=0) 1 0.282055D+01 0.450335 1.036934 Vib (V=0) 2 0.239921D+01 0.380068 0.875140 Vib (V=0) 3 0.181103D+01 0.257926 0.593897 Vib (V=0) 4 0.157928D+01 0.198460 0.456970 Vib (V=0) 5 0.155081D+01 0.190559 0.438779 Vib (V=0) 6 0.150303D+01 0.176969 0.407486 Vib (V=0) 7 0.140307D+01 0.147080 0.338665 Vib (V=0) 8 0.121635D+01 0.085057 0.195852 Vib (V=0) 9 0.112692D+01 0.051894 0.119490 Vib (V=0) 10 0.108952D+01 0.037236 0.085739 Vib (V=0) 11 0.107255D+01 0.030417 0.070038 Vib (V=0) 12 0.106760D+01 0.028409 0.065414 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.737190D+08 7.867579 18.115771 Rotational 0.594056D+06 5.773828 13.294730 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000013410 0.000032587 -0.000012613 2 6 0.000025213 0.000004076 -0.000003908 3 6 0.000051970 0.000007183 -0.000011977 4 6 -0.000023602 -0.000040803 -0.000022952 5 1 -0.000000912 0.000000442 0.000001257 6 1 -0.000001568 -0.000000955 0.000001903 7 6 -0.000010132 -0.000068397 0.000013751 8 1 0.000001302 -0.000003002 -0.000006847 9 6 -0.000025571 0.000049724 0.000020122 10 1 -0.000005210 0.000007075 -0.000010825 11 1 -0.000014526 0.000011813 0.000009101 12 1 0.000000727 -0.000001064 -0.000002806 13 6 0.000000755 -0.000000638 0.000010227 14 1 0.000000487 -0.000000313 -0.000000310 15 1 0.000000933 -0.000000730 0.000001316 16 6 0.000000719 0.000000935 0.000009201 17 1 -0.000000051 0.000000124 0.000000286 18 1 -0.000000079 0.000000687 0.000000648 19 8 0.000010657 0.000004023 0.000003522 20 8 -0.000001523 -0.000002688 -0.000003232 21 6 0.000003527 -0.000000083 0.000003451 22 1 0.000000333 -0.000000090 0.000000108 23 1 -0.000000037 0.000000095 0.000000577 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068397 RMS 0.000015835 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000046786 RMS 0.000006244 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 --- -0.09989 0.00096 0.00137 0.00156 0.00276 Eigenvalues --- 0.00642 0.01074 0.01211 0.01238 0.01544 Eigenvalues --- 0.01722 0.01739 0.01783 0.02235 0.02242 Eigenvalues --- 0.02449 0.02455 0.02702 0.02984 0.03118 Eigenvalues --- 0.03183 0.03705 0.03860 0.03949 0.04551 Eigenvalues --- 0.04591 0.04627 0.04841 0.05331 0.05375 Eigenvalues --- 0.06062 0.06232 0.06422 0.07569 0.09321 Eigenvalues --- 0.10198 0.10241 0.10605 0.12986 0.15256 Eigenvalues --- 0.18455 0.20154 0.22598 0.22810 0.23486 Eigenvalues --- 0.24132 0.24922 0.26029 0.26082 0.26379 Eigenvalues --- 0.26566 0.26634 0.27614 0.28282 0.29315 Eigenvalues --- 0.30182 0.32431 0.32623 0.34101 0.40547 Eigenvalues --- 0.48184 0.48694 0.58002 Eigenvectors required to have negative eigenvalues: R8 R4 R13 R2 R7 1 -0.57750 -0.57745 0.16470 -0.16177 0.14561 R1 D58 D60 D67 D63 1 0.14561 0.14384 -0.14383 0.11830 -0.11829 Angle between quadratic step and forces= 85.11 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00011790 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62798 0.00002 0.00000 -0.00001 -0.00001 2.62797 R2 2.65758 -0.00002 0.00000 -0.00001 -0.00001 2.65757 R3 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R4 4.05250 -0.00002 0.00000 -0.00001 -0.00001 4.05249 R5 2.05900 0.00000 0.00000 0.00001 0.00001 2.05901 R6 2.84861 0.00001 0.00000 0.00002 0.00002 2.84863 R7 2.62797 0.00004 0.00000 0.00000 0.00000 2.62797 R8 4.05202 -0.00002 0.00000 0.00047 0.00047 4.05249 R9 2.05898 0.00001 0.00000 0.00002 0.00002 2.05901 R10 2.84862 0.00001 0.00000 0.00002 0.00002 2.84863 R11 2.05101 0.00000 0.00000 0.00000 0.00000 2.05101 R12 2.02846 0.00001 0.00000 0.00002 0.00002 2.02848 R13 2.64719 0.00005 0.00000 0.00005 0.00005 2.64724 R14 2.66903 0.00000 0.00000 -0.00002 -0.00002 2.66901 R15 2.02846 0.00001 0.00000 0.00002 0.00002 2.02848 R16 2.66902 0.00001 0.00000 -0.00001 -0.00001 2.66901 R17 2.09493 0.00000 0.00000 0.00001 0.00001 2.09494 R18 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R19 2.91201 0.00000 0.00000 0.00000 0.00000 2.91200 R20 4.29190 0.00000 0.00000 0.00003 0.00003 4.29193 R21 2.09494 0.00000 0.00000 0.00000 0.00000 2.09494 R22 2.09784 0.00000 0.00000 0.00000 0.00000 2.09784 R23 4.29206 0.00000 0.00000 -0.00013 -0.00013 4.29193 R24 2.74457 0.00001 0.00000 0.00002 0.00002 2.74458 R25 2.74457 0.00001 0.00000 0.00001 0.00001 2.74458 R26 2.07528 0.00000 0.00000 0.00000 0.00000 2.07528 R27 2.07410 0.00000 0.00000 0.00000 0.00000 2.07410 A1 2.05849 0.00000 0.00000 0.00000 0.00000 2.05849 A2 2.11454 0.00000 0.00000 0.00000 0.00000 2.11454 A3 2.09698 0.00000 0.00000 0.00000 0.00000 2.09698 A4 1.66900 0.00000 0.00000 0.00002 0.00002 1.66902 A5 2.10637 0.00000 0.00000 -0.00001 -0.00001 2.10636 A6 2.09763 0.00000 0.00000 0.00002 0.00002 2.09765 A7 1.71100 0.00000 0.00000 -0.00010 -0.00010 1.71090 A8 1.69707 0.00000 0.00000 0.00004 0.00004 1.69711 A9 2.00368 0.00000 0.00000 0.00001 0.00001 2.00368 A10 1.66909 0.00000 0.00000 -0.00007 -0.00007 1.66902 A11 2.10641 0.00000 0.00000 -0.00005 -0.00005 2.10636 A12 2.09759 0.00000 0.00000 0.00006 0.00006 2.09765 A13 1.71055 0.00001 0.00000 0.00035 0.00035 1.71090 A14 1.69730 0.00000 0.00000 -0.00019 -0.00019 1.69711 A15 2.00372 0.00000 0.00000 -0.00004 -0.00004 2.00368 A16 2.05846 0.00000 0.00000 0.00003 0.00003 2.05849 A17 2.09700 0.00000 0.00000 -0.00001 -0.00001 2.09698 A18 2.11455 0.00000 0.00000 -0.00001 -0.00001 2.11454 A19 1.53286 0.00000 0.00000 0.00003 0.00003 1.53289 A20 1.88095 -0.00001 0.00000 -0.00006 -0.00006 1.88089 A21 1.79123 0.00001 0.00000 0.00002 0.00002 1.79125 A22 2.30119 0.00000 0.00000 -0.00001 -0.00001 2.30118 A23 1.94094 0.00000 0.00000 0.00002 0.00002 1.94096 A24 1.90598 0.00000 0.00000 0.00000 0.00000 1.90598 A25 1.88086 0.00000 0.00000 0.00003 0.00003 1.88089 A26 1.53317 0.00000 0.00000 -0.00028 -0.00028 1.53290 A27 1.79119 0.00000 0.00000 0.00006 0.00006 1.79125 A28 2.30111 0.00000 0.00000 0.00006 0.00006 2.30118 A29 1.90599 -0.00001 0.00000 -0.00001 -0.00001 1.90598 A30 1.94089 0.00000 0.00000 0.00007 0.00007 1.94096 A31 1.91821 0.00000 0.00000 -0.00002 -0.00002 1.91820 A32 1.88374 0.00000 0.00000 0.00002 0.00002 1.88375 A33 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A34 1.84595 0.00000 0.00000 -0.00001 -0.00001 1.84595 A35 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A36 1.91229 0.00000 0.00000 0.00000 0.00000 1.91228 A37 2.14656 0.00000 0.00000 0.00004 0.00004 2.14660 A38 1.96885 0.00000 0.00000 0.00001 0.00001 1.96886 A39 1.91819 0.00000 0.00000 0.00000 0.00000 1.91820 A40 1.88377 0.00000 0.00000 -0.00001 -0.00001 1.88375 A41 1.93016 0.00000 0.00000 0.00000 0.00000 1.93016 A42 1.91228 0.00000 0.00000 0.00000 0.00000 1.91228 A43 1.84594 0.00000 0.00000 0.00000 0.00000 1.84595 A44 2.14656 0.00000 0.00000 0.00004 0.00004 2.14660 A45 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A46 1.87452 0.00000 0.00000 0.00000 0.00000 1.87452 A47 1.86179 0.00001 0.00000 0.00000 0.00000 1.86179 A48 1.88855 0.00000 0.00000 -0.00001 -0.00001 1.88855 A49 1.89787 0.00000 0.00000 0.00000 0.00000 1.89787 A50 1.88855 0.00000 0.00000 0.00000 0.00000 1.88855 A51 1.89788 0.00000 0.00000 0.00000 0.00000 1.89787 A52 2.02283 0.00000 0.00000 0.00000 0.00000 2.02283 A53 1.07244 0.00000 0.00000 0.00001 0.00001 1.07246 A54 1.81221 0.00000 0.00000 -0.00009 -0.00009 1.81213 A55 1.81205 0.00000 0.00000 0.00008 0.00008 1.81213 D1 -1.15983 0.00000 0.00000 -0.00014 -0.00014 -1.15998 D2 -2.95424 0.00000 0.00000 -0.00004 -0.00004 -2.95427 D3 0.61610 0.00000 0.00000 -0.00008 -0.00008 0.61602 D4 1.80830 0.00000 0.00000 -0.00011 -0.00011 1.80818 D5 0.01389 0.00000 0.00000 0.00000 0.00000 0.01389 D6 -2.69895 0.00000 0.00000 -0.00005 -0.00005 -2.69900 D7 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D8 2.96990 0.00000 0.00000 0.00007 0.00007 2.96997 D9 -2.96995 0.00000 0.00000 -0.00002 -0.00002 -2.96997 D10 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D11 -1.31401 0.00000 0.00000 0.00010 0.00010 -1.31391 D12 1.01679 0.00000 0.00000 0.00009 0.00009 1.01688 D13 3.02745 0.00000 0.00000 0.00008 0.00008 3.02752 D14 0.81750 0.00000 0.00000 0.00007 0.00007 0.81757 D15 -3.13488 0.00000 0.00000 0.00006 0.00006 -3.13482 D16 -1.12422 0.00000 0.00000 0.00004 0.00004 -1.12418 D17 2.84943 0.00000 0.00000 0.00007 0.00007 2.84949 D18 -1.10295 0.00000 0.00000 0.00005 0.00005 -1.10290 D19 0.90770 0.00000 0.00000 0.00004 0.00004 0.90774 D20 -0.58679 0.00000 0.00000 -0.00004 -0.00004 -0.58683 D21 -2.74956 0.00000 0.00000 -0.00005 -0.00005 -2.74961 D22 1.52842 0.00000 0.00000 -0.00005 -0.00005 1.52838 D23 1.17331 0.00000 0.00000 0.00001 0.00001 1.17332 D24 -0.98945 0.00000 0.00000 0.00000 0.00000 -0.98945 D25 -2.99466 0.00000 0.00000 0.00000 0.00000 -2.99466 D26 2.95962 0.00000 0.00000 -0.00008 -0.00008 2.95954 D27 0.79685 0.00000 0.00000 -0.00009 -0.00009 0.79676 D28 -1.20836 0.00000 0.00000 -0.00009 -0.00009 -1.20844 D29 1.16006 0.00000 0.00000 -0.00008 -0.00008 1.15998 D30 -1.80803 0.00000 0.00000 -0.00015 -0.00015 -1.80818 D31 2.95400 0.00001 0.00000 0.00027 0.00027 2.95427 D32 -0.01409 0.00000 0.00000 0.00021 0.00021 -0.01389 D33 -0.61620 0.00000 0.00000 0.00018 0.00018 -0.61602 D34 2.69889 0.00000 0.00000 0.00011 0.00011 2.69900 D35 -1.01698 0.00000 0.00000 0.00009 0.00009 -1.01688 D36 1.31386 0.00000 0.00000 0.00005 0.00005 1.31391 D37 -3.02758 0.00001 0.00000 0.00006 0.00006 -3.02752 D38 3.13473 0.00000 0.00000 0.00009 0.00009 3.13482 D39 -0.81763 0.00000 0.00000 0.00005 0.00005 -0.81757 D40 1.12412 0.00000 0.00000 0.00006 0.00006 1.12418 D41 1.10279 0.00000 0.00000 0.00010 0.00010 1.10290 D42 -2.84956 0.00000 0.00000 0.00007 0.00007 -2.84949 D43 -0.90782 0.00000 0.00000 0.00007 0.00007 -0.90774 D44 2.74990 0.00000 0.00000 -0.00029 -0.00029 2.74961 D45 -1.52807 0.00000 0.00000 -0.00030 -0.00030 -1.52837 D46 0.58712 0.00000 0.00000 -0.00029 -0.00029 0.58683 D47 0.98956 0.00000 0.00000 -0.00010 -0.00010 0.98945 D48 2.99477 0.00000 0.00000 -0.00011 -0.00011 2.99466 D49 -1.17322 0.00000 0.00000 -0.00010 -0.00010 -1.17332 D50 -0.79637 -0.00001 0.00000 -0.00039 -0.00039 -0.79676 D51 1.20884 -0.00001 0.00000 -0.00040 -0.00040 1.20844 D52 -2.95915 -0.00001 0.00000 -0.00038 -0.00038 -2.95954 D53 0.00008 0.00000 0.00000 -0.00008 -0.00008 0.00000 D54 -1.80679 0.00000 0.00000 0.00026 0.00026 -1.80654 D55 1.93347 0.00000 0.00000 0.00000 0.00000 1.93347 D56 1.80664 0.00000 0.00000 -0.00010 -0.00010 1.80654 D57 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D58 -2.54316 0.00000 0.00000 -0.00002 -0.00002 -2.54318 D59 -1.93340 0.00000 0.00000 -0.00007 -0.00007 -1.93347 D60 2.54291 0.00000 0.00000 0.00026 0.00026 2.54317 D61 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D62 -1.95629 0.00000 0.00000 0.00008 0.00008 -1.95621 D63 2.71082 0.00000 0.00000 0.00003 0.00003 2.71085 D64 0.03615 0.00000 0.00000 0.00002 0.00002 0.03617 D65 1.95618 0.00000 0.00000 0.00003 0.00003 1.95621 D66 -0.03614 0.00000 0.00000 -0.00003 -0.00003 -0.03617 D67 -2.71062 0.00000 0.00000 -0.00023 -0.00023 -2.71085 D68 -1.72149 0.00000 0.00000 -0.00029 -0.00029 -1.72178 D69 2.53258 0.00000 0.00000 -0.00030 -0.00030 2.53228 D70 0.46365 0.00000 0.00000 -0.00029 -0.00029 0.46336 D71 -0.00020 0.00000 0.00000 0.00020 0.00020 0.00000 D72 2.15595 0.00000 0.00000 0.00021 0.00021 2.15617 D73 -2.09913 0.00000 0.00000 0.00022 0.00022 -2.09891 D74 -2.15639 0.00000 0.00000 0.00022 0.00022 -2.15617 D75 -0.00023 0.00000 0.00000 0.00023 0.00023 0.00000 D76 2.02787 0.00000 0.00000 0.00023 0.00023 2.02810 D77 2.09868 0.00000 0.00000 0.00023 0.00023 2.09891 D78 -2.02834 0.00000 0.00000 0.00024 0.00024 -2.02810 D79 -0.00024 0.00000 0.00000 0.00024 0.00024 0.00000 D80 -0.50852 0.00000 0.00000 0.00019 0.00019 -0.50833 D81 1.20894 0.00000 0.00000 0.00033 0.00033 1.20927 D82 1.72187 0.00000 0.00000 -0.00008 -0.00008 1.72178 D83 -0.46326 0.00000 0.00000 -0.00010 -0.00010 -0.46336 D84 -2.53218 0.00000 0.00000 -0.00010 -0.00010 -2.53227 D85 0.50835 0.00000 0.00000 -0.00002 -0.00002 0.50833 D86 -1.20939 0.00000 0.00000 0.00012 0.00012 -1.20927 D87 0.05718 0.00000 0.00000 0.00004 0.00004 0.05722 D88 2.08562 0.00000 0.00000 0.00004 0.00004 2.08566 D89 -1.98684 0.00000 0.00000 0.00004 0.00004 -1.98680 D90 -0.05718 0.00000 0.00000 -0.00004 -0.00004 -0.05722 D91 -2.08563 0.00000 0.00000 -0.00003 -0.00003 -2.08566 D92 1.98684 0.00000 0.00000 -0.00004 -0.00004 1.98680 D93 0.45646 0.00000 0.00000 -0.00009 -0.00009 0.45637 D94 1.56457 0.00000 0.00000 -0.00007 -0.00007 1.56449 D95 -1.56441 0.00000 0.00000 -0.00009 -0.00009 -1.56449 D96 -0.45630 0.00000 0.00000 -0.00007 -0.00007 -0.45637 D97 2.58762 0.00000 0.00000 -0.00009 -0.00009 2.58753 D98 -2.58745 0.00000 0.00000 -0.00008 -0.00008 -2.58753 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000949 0.001800 YES RMS Displacement 0.000118 0.001200 YES Predicted change in Energy=-6.069339D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3907 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4063 -DE/DX = 0.0 ! ! R3 R(1,5) 1.0853 -DE/DX = 0.0 ! ! R4 R(2,7) 2.1445 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0896 -DE/DX = 0.0 ! ! R6 R(2,16) 1.5074 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3907 -DE/DX = 0.0 ! ! R8 R(3,9) 2.1442 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0896 -DE/DX = 0.0 ! ! R10 R(3,13) 1.5074 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0853 -DE/DX = 0.0 ! ! R12 R(7,8) 1.0734 -DE/DX = 0.0 ! ! R13 R(7,9) 1.4008 -DE/DX = 0.0 ! ! R14 R(7,20) 1.4124 -DE/DX = 0.0 ! ! R15 R(9,10) 1.0734 -DE/DX = 0.0 ! ! R16 R(9,19) 1.4124 -DE/DX = 0.0 ! ! R17 R(13,14) 1.1086 -DE/DX = 0.0 ! ! R18 R(13,15) 1.1101 -DE/DX = 0.0 ! ! R19 R(13,16) 1.541 -DE/DX = 0.0 ! ! R20 R(14,23) 2.2712 -DE/DX = 0.0 ! ! R21 R(16,17) 1.1086 -DE/DX = 0.0 ! ! R22 R(16,18) 1.1101 -DE/DX = 0.0 ! ! R23 R(17,23) 2.2713 -DE/DX = 0.0 ! ! R24 R(19,21) 1.4524 -DE/DX = 0.0 ! ! R25 R(20,21) 1.4524 -DE/DX = 0.0 ! ! R26 R(21,22) 1.0982 -DE/DX = 0.0 ! ! R27 R(21,23) 1.0976 -DE/DX = 0.0 ! ! A1 A(2,1,4) 117.9429 -DE/DX = 0.0 ! ! A2 A(2,1,5) 121.1542 -DE/DX = 0.0 ! ! A3 A(4,1,5) 120.1483 -DE/DX = 0.0 ! ! A4 A(1,2,7) 95.6267 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.6864 -DE/DX = 0.0 ! ! A6 A(1,2,16) 120.1851 -DE/DX = 0.0 ! ! A7 A(7,2,12) 98.033 -DE/DX = 0.0 ! ! A8 A(7,2,16) 97.2348 -DE/DX = 0.0 ! ! A9 A(12,2,16) 114.8021 -DE/DX = 0.0 ! ! A10 A(4,3,9) 95.6319 -DE/DX = 0.0 ! ! A11 A(4,3,11) 120.6886 -DE/DX = 0.0 ! ! A12 A(4,3,13) 120.1828 -DE/DX = 0.0 ! ! A13 A(9,3,11) 98.0075 -DE/DX = 0.0 ! ! A14 A(9,3,13) 97.2483 -DE/DX = 0.0 ! ! A15 A(11,3,13) 114.8049 -DE/DX = 0.0 ! ! A16 A(1,4,3) 117.941 -DE/DX = 0.0 ! ! A17 A(1,4,6) 120.149 -DE/DX = 0.0 ! ! A18 A(3,4,6) 121.155 -DE/DX = 0.0 ! ! A19 A(2,7,8) 87.8264 -DE/DX = 0.0 ! ! A20 A(2,7,9) 107.7707 -DE/DX = 0.0 ! ! A21 A(2,7,20) 102.6301 -DE/DX = 0.0 ! ! A22 A(8,7,9) 131.8482 -DE/DX = 0.0 ! ! A23 A(8,7,20) 111.2077 -DE/DX = 0.0 ! ! A24 A(9,7,20) 109.2047 -DE/DX = 0.0 ! ! A25 A(3,9,7) 107.7655 -DE/DX = 0.0 ! ! A26 A(3,9,10) 87.8442 -DE/DX = 0.0 ! ! A27 A(3,9,19) 102.6279 -DE/DX = 0.0 ! ! A28 A(7,9,10) 131.8441 -DE/DX = 0.0 ! ! A29 A(7,9,19) 109.2053 -DE/DX = 0.0 ! ! A30 A(10,9,19) 111.2049 -DE/DX = 0.0 ! ! A31 A(3,13,14) 109.9056 -DE/DX = 0.0 ! ! A32 A(3,13,15) 107.9301 -DE/DX = 0.0 ! ! A33 A(3,13,16) 112.8068 -DE/DX = 0.0 ! ! A34 A(14,13,15) 105.7654 -DE/DX = 0.0 ! ! A35 A(14,13,16) 110.5898 -DE/DX = 0.0 ! ! A36 A(15,13,16) 109.5659 -DE/DX = 0.0 ! ! A37 A(13,14,23) 122.9887 -DE/DX = 0.0 ! ! A38 A(2,16,13) 112.8069 -DE/DX = 0.0 ! ! A39 A(2,16,17) 109.9044 -DE/DX = 0.0 ! ! A40 A(2,16,18) 107.9319 -DE/DX = 0.0 ! ! A41 A(13,16,17) 110.5898 -DE/DX = 0.0 ! ! A42 A(13,16,18) 109.5658 -DE/DX = 0.0 ! ! A43 A(17,16,18) 105.7647 -DE/DX = 0.0 ! ! A44 A(16,17,23) 122.989 -DE/DX = 0.0 ! ! A45 A(9,19,21) 107.4022 -DE/DX = 0.0 ! ! A46 A(7,20,21) 107.4022 -DE/DX = 0.0 ! ! A47 A(19,21,20) 106.6726 -DE/DX = 0.0 ! ! A48 A(19,21,22) 108.2062 -DE/DX = 0.0 ! ! A49 A(19,21,23) 108.7402 -DE/DX = 0.0 ! ! A50 A(20,21,22) 108.2058 -DE/DX = 0.0 ! ! A51 A(20,21,23) 108.7402 -DE/DX = 0.0 ! ! A52 A(22,21,23) 115.8995 -DE/DX = 0.0 ! ! A53 A(14,23,17) 61.4465 -DE/DX = 0.0 ! ! A54 A(14,23,21) 103.8321 -DE/DX = 0.0 ! ! A55 A(17,23,21) 103.8228 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -66.4535 -DE/DX = 0.0 ! ! D2 D(4,1,2,12) -169.2653 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 35.3001 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 103.6078 -DE/DX = 0.0 ! ! D5 D(5,1,2,12) 0.7959 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -154.6387 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0005 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) 170.1627 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) -170.1656 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0024 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) -75.2873 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) 58.258 -DE/DX = 0.0 ! ! D13 D(1,2,7,20) 173.4599 -DE/DX = 0.0 ! ! D14 D(12,2,7,8) 46.8395 -DE/DX = 0.0 ! ! D15 D(12,2,7,9) -179.6152 -DE/DX = 0.0 ! ! D16 D(12,2,7,20) -64.4133 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 163.2602 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) -63.1945 -DE/DX = 0.0 ! ! D19 D(16,2,7,20) 52.0074 -DE/DX = 0.0 ! ! D20 D(1,2,16,13) -33.6206 -DE/DX = 0.0 ! ! D21 D(1,2,16,17) -157.538 -DE/DX = 0.0 ! ! D22 D(1,2,16,18) 87.5723 -DE/DX = 0.0 ! ! D23 D(7,2,16,13) 67.2259 -DE/DX = 0.0 ! ! D24 D(7,2,16,17) -56.6915 -DE/DX = 0.0 ! ! D25 D(7,2,16,18) -171.5813 -DE/DX = 0.0 ! ! D26 D(12,2,16,13) 169.5735 -DE/DX = 0.0 ! ! D27 D(12,2,16,17) 45.6561 -DE/DX = 0.0 ! ! D28 D(12,2,16,18) -69.2337 -DE/DX = 0.0 ! ! D29 D(9,3,4,1) 66.4665 -DE/DX = 0.0 ! ! D30 D(9,3,4,6) -103.5928 -DE/DX = 0.0 ! ! D31 D(11,3,4,1) 169.2518 -DE/DX = 0.0 ! ! D32 D(11,3,4,6) -0.8074 -DE/DX = 0.0 ! ! D33 D(13,3,4,1) -35.3056 -DE/DX = 0.0 ! ! D34 D(13,3,4,6) 154.6351 -DE/DX = 0.0 ! ! D35 D(4,3,9,7) -58.2684 -DE/DX = 0.0 ! ! D36 D(4,3,9,10) 75.2784 -DE/DX = 0.0 ! ! D37 D(4,3,9,19) -173.4678 -DE/DX = 0.0 ! ! D38 D(11,3,9,7) 179.6065 -DE/DX = 0.0 ! ! D39 D(11,3,9,10) -46.8467 -DE/DX = 0.0 ! ! D40 D(11,3,9,19) 64.4071 -DE/DX = 0.0 ! ! D41 D(13,3,9,7) 63.1854 -DE/DX = 0.0 ! ! D42 D(13,3,9,10) -163.2678 -DE/DX = 0.0 ! ! D43 D(13,3,9,19) -52.014 -DE/DX = 0.0 ! ! D44 D(4,3,13,14) 157.5578 -DE/DX = 0.0 ! ! D45 D(4,3,13,15) -87.552 -DE/DX = 0.0 ! ! D46 D(4,3,13,16) 33.6396 -DE/DX = 0.0 ! ! D47 D(9,3,13,14) 56.6975 -DE/DX = 0.0 ! ! D48 D(9,3,13,15) 171.5877 -DE/DX = 0.0 ! ! D49 D(9,3,13,16) -67.2207 -DE/DX = 0.0 ! ! D50 D(11,3,13,14) -45.6288 -DE/DX = 0.0 ! ! D51 D(11,3,13,15) 69.2614 -DE/DX = 0.0 ! ! D52 D(11,3,13,16) -169.547 -DE/DX = 0.0 ! ! D53 D(2,7,9,3) 0.0046 -DE/DX = 0.0 ! ! D54 D(2,7,9,10) -103.5217 -DE/DX = 0.0 ! ! D55 D(2,7,9,19) 110.7798 -DE/DX = 0.0 ! ! D56 D(8,7,9,3) 103.5126 -DE/DX = 0.0 ! ! D57 D(8,7,9,10) -0.0137 -DE/DX = 0.0 ! ! D58 D(8,7,9,19) -145.7122 -DE/DX = 0.0 ! ! D59 D(20,7,9,3) -110.7755 -DE/DX = 0.0 ! ! D60 D(20,7,9,10) 145.6982 -DE/DX = 0.0 ! ! D61 D(20,7,9,19) -0.0003 -DE/DX = 0.0 ! ! D62 D(2,7,20,21) -112.0873 -DE/DX = 0.0 ! ! D63 D(8,7,20,21) 155.3187 -DE/DX = 0.0 ! ! D64 D(9,7,20,21) 2.0712 -DE/DX = 0.0 ! ! D65 D(3,9,19,21) 112.081 -DE/DX = 0.0 ! ! D66 D(7,9,19,21) -2.0707 -DE/DX = 0.0 ! ! D67 D(10,9,19,21) -155.307 -DE/DX = 0.0 ! ! D68 D(3,13,14,23) -98.634 -DE/DX = 0.0 ! ! D69 D(15,13,14,23) 145.1059 -DE/DX = 0.0 ! ! D70 D(16,13,14,23) 26.5651 -DE/DX = 0.0 ! ! D71 D(3,13,16,2) -0.0116 -DE/DX = 0.0 ! ! D72 D(3,13,16,17) 123.5271 -DE/DX = 0.0 ! ! D73 D(3,13,16,18) -120.2713 -DE/DX = 0.0 ! ! D74 D(14,13,16,2) -123.5518 -DE/DX = 0.0 ! ! D75 D(14,13,16,17) -0.0131 -DE/DX = 0.0 ! ! D76 D(14,13,16,18) 116.1885 -DE/DX = 0.0 ! ! D77 D(15,13,16,2) 120.2458 -DE/DX = 0.0 ! ! D78 D(15,13,16,17) -116.2155 -DE/DX = 0.0 ! ! D79 D(15,13,16,18) -0.0139 -DE/DX = 0.0 ! ! D80 D(13,14,23,17) -29.136 -DE/DX = 0.0 ! ! D81 D(13,14,23,21) 69.2674 -DE/DX = 0.0 ! ! D82 D(2,16,17,23) 98.6558 -DE/DX = 0.0 ! ! D83 D(13,16,17,23) -26.5426 -DE/DX = 0.0 ! ! D84 D(18,16,17,23) -145.0831 -DE/DX = 0.0 ! ! D85 D(16,17,23,14) 29.1261 -DE/DX = 0.0 ! ! D86 D(16,17,23,21) -69.293 -DE/DX = 0.0 ! ! D87 D(9,19,21,20) 3.2762 -DE/DX = 0.0 ! ! D88 D(9,19,21,22) 119.4971 -DE/DX = 0.0 ! ! D89 D(9,19,21,23) -113.8377 -DE/DX = 0.0 ! ! D90 D(7,20,21,19) -3.2764 -DE/DX = 0.0 ! ! D91 D(7,20,21,22) -119.4975 -DE/DX = 0.0 ! ! D92 D(7,20,21,23) 113.8375 -DE/DX = 0.0 ! ! D93 D(19,21,23,14) 26.153 -DE/DX = 0.0 ! ! D94 D(19,21,23,17) 89.643 -DE/DX = 0.0 ! ! D95 D(20,21,23,14) -89.6339 -DE/DX = 0.0 ! ! D96 D(20,21,23,17) -26.1439 -DE/DX = 0.0 ! ! D97 D(22,21,23,14) 148.2598 -DE/DX = 0.0 ! ! D98 D(22,21,23,17) -148.2502 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-290|Freq|RPM6|ZDO|C9H12O2|YHW14|09-Mar-2017 |0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPM6/ZDO Freq||Tit le Card Required||0,1|C,-2.04309793,-0.70276318,-0.68326015|C,-1.11386 393,-1.35481018,0.12005785|C,-1.11338693,1.35479082,0.12085085|C,-2.04 285293,0.70356982,-0.68285815|H,-2.63787893,-1.24755718,-1.40949515|H, -2.63740793,1.24899782,-1.40880015|C,0.60856807,-0.70013818,-0.9769701 5|H,0.34830607,-1.41604618,-1.73325315|C,0.60868907,0.70069482,-0.9765 8115|H,0.34871607,1.41700782,-1.73257415|H,-0.95357793,2.42858182,0.02 817185|H,-0.95464093,-2.42865118,0.02686085|C,-0.72264293,0.77001382,1 .45414885|H,0.26871707,1.15970182,1.76126685|H,-1.44144593,1.14159582, 2.21417385|C,-0.72276093,-0.77095318,1.45365085|H,0.26861407,-1.160994 18,1.76029185|H,-1.44143493,-1.14291418,2.21360885|O,1.67782007,1.1649 8982,-0.17894615|O,1.67762907,-1.16505018,-0.17959415|C,2.34174907,-0. 00023718,0.37854785|H,3.38368607,-0.00023018,0.03157385|H,2.19884407,- 0.00052718,1.46677085||Version=EM64W-G09RevD.01|State=1-A|HF=-0.005433 |RMSD=5.547e-010|RMSF=1.584e-005|ZeroPoint=0.1786981|Thermal=0.1881356 |Dipole=0.026673,-0.0000848,0.0922481|DipoleDeriv=-0.2300346,-0.152961 6,0.035402,-0.2339723,-0.1986678,-0.091986,0.0067194,0.0409682,-0.2902 078,-0.1614842,0.049347,-0.0379623,0.0203191,-0.1585418,0.0132403,-0.0 847997,-0.1713061,0.198087,-0.1612242,-0.049318,-0.038028,-0.0204887,- 0.1585262,-0.0133742,-0.0848046,0.1711851,0.198304,-0.2302764,0.152909 3,0.0355666,0.2339897,-0.1990466,0.0920193,0.0067154,-0.0409579,-0.290 271,0.2086355,0.0608974,0.0282759,0.0879701,0.1262937,0.052939,0.06637 81,0.0528043,0.1719486,0.2086193,-0.0609519,0.0282183,-0.0880588,0.126 4249,-0.0529738,0.0663435,-0.0528551,0.1718937,0.6953073,-0.3370896,0. 0834881,-0.3153917,-0.0769048,-0.1186542,0.3876064,-0.2025413,-0.09648 76,-0.0160577,0.0759401,0.0176584,-0.0208762,0.2279445,0.1304569,-0.02 31909,0.0878295,0.2168292,0.6950194,0.3369503,0.0837248,0.315147,-0.07 73842,0.118604,0.387716,0.2024194,-0.0963246,-0.0160021,-0.0759077,0.0 175664,0.0208708,0.2280794,-0.1304271,-0.0232411,-0.0878087,0.2167164, 0.0724765,0.0382704,-0.0007075,-0.0236467,0.2386261,0.0255227,-0.00687 08,-0.009108,0.0499667,0.072418,-0.0382027,-0.0007228,0.0237469,0.2386 577,-0.0254354,-0.0068017,0.0092214,0.0499514,-0.231993,0.017009,0.030 9528,-0.0230628,-0.20256,-0.0916862,0.0114427,-0.1423563,-0.3421949,0. 1384589,0.0218913,0.011455,0.0241078,0.1100103,0.0327662,0.0058788,0.0 360389,0.1343435,0.136724,-0.0203569,-0.0437634,-0.0140203,0.1214986,0 .05054,-0.027493,0.0216965,0.1362967,-0.2319672,-0.0170161,0.0309531,0 .0230429,-0.2026913,0.0917857,0.0114306,0.1424616,-0.3420433,0.1384614 ,-0.0219147,0.0114339,-0.0241175,0.1100706,-0.0327915,0.0058452,-0.036 055,0.1343011,0.1367222,0.0203714,-0.0437483,0.0140344,0.121533,-0.050 543,-0.0274839,-0.0217032,0.1362528,-0.9658118,-0.2209021,-0.1712477,- 0.0204747,-0.4614904,0.1160483,-0.486786,-0.120118,-0.4082807,-0.96618 43,0.2210792,-0.1710953,0.0208429,-0.4615534,-0.1160499,-0.4870313,0.1 201799,-0.4082207,0.4601228,-0.0000448,0.1362864,0.0000601,0.4876463,0 .0000295,0.3362524,0.0000328,0.2618156,0.2115545,-0.000006,-0.0272961, -0.0000028,0.0547662,0.0000069,-0.0720013,0.0000051,0.0424079,0.036409 3,0.0000027,-0.0165029,-0.0000195,0.005784,-0.0000373,0.0380356,-0.000 0407,0.1547622|Polar=101.0107186,-0.00289,86.910996,7.2943969,0.003478 7,62.0294539|HyperPolar=-150.0069516,0.1427002,-82.9261168,-0.022772,- 73.9768419,0.0027609,-1.6536318,-21.828094,0.0138779,-22.6521276|PG=C0 1 [X(C9H12O2)]|NImag=1||0.39729417,-0.02366919,0.61232083,0.23965948,0 .00317357,0.38640784,-0.16737606,-0.00354063,-0.10205025,0.21580348,0. 12691086,-0.14096934,0.10527574,-0.14711654,0.53002702,-0.15384610,0.0 9120189,-0.18812692,0.24354018,-0.02314477,0.49258034,0.04035665,-0.13 444126,0.03433545,-0.11206667,0.00430837,0.00065733,0.21586343,-0.0209 0642,-0.05037155,-0.01991655,-0.00428636,-0.01188175,-0.00311005,0.147 10882,0.52989569,-0.00413600,-0.02661790,0.00359453,0.00066827,0.00310 576,-0.00408974,0.24365142,0.02307162,0.49262604,-0.07418470,0.0523633 4,-0.01637968,0.04041036,0.02088039,-0.00411084,-0.16741671,-0.1268106 7,-0.15397476,0.39732280,-0.05242938,-0.29536082,-0.05040916,0.1343753 3,-0.05044171,0.02659894,0.00361682,-0.14079427,-0.09113754,0.02361774 ,0.61230068,-0.01639097,0.05029178,-0.07991470,0.03441503,0.01987621,0 .00362454,-0.10208934,-0.10521330,-0.18825636,0.23968377,-0.00312942,0 .38641801,-0.09616324,-0.04562242,-0.06741979,-0.01098861,-0.00502872, -0.02501214,0.00623791,0.00040203,-0.00226494,0.00077272,-0.01152166,- 0.00436046,0.10510252,-0.05038350,-0.07998823,-0.06344675,0.00587397,0 .00662272,0.00670807,0.00102931,-0.00301161,0.00025626,-0.01686161,-0. 03155129,-0.02090379,0.05972364,0.10848921,-0.06345195,-0.06760230,-0. 11766467,-0.02647162,-0.00264746,-0.01872738,-0.00472738,-0.00015357,0 .00210485,-0.00376600,-0.00607538,0.00087742,0.09639579,0.07538504,0.1 3605698,0.00078273,0.01151384,-0.00434642,0.00623823,-0.00040391,-0.00 226463,-0.01098472,0.00505064,-0.02501256,-0.09612392,0.04566297,-0.06 737168,-0.00027794,-0.00011267,0.00101785,0.10505278,0.01685182,-0.031 57689,0.02088724,-0.00103034,-0.00301100,-0.00025847,-0.00585204,0.006 62543,-0.00668417,0.05042359,-0.08009872,0.06349497,0.00011199,-0.0005 7482,0.00015164,-0.05977563,0.10861900,-0.00375403,0.00605736,0.000892 58,-0.00472813,0.00015233,0.00210462,-0.02647723,0.00267142,-0.0187298 2,-0.06339730,0.06765054,-0.11759255,0.00101784,-0.00015232,-0.0000607 3,0.09633386,-0.07543854,0.13597623,-0.05377831,0.06812607,-0.03023719 ,0.10252988,0.00922757,-0.01415771,0.06535423,0.00752121,-0.00153772,- 0.02685241,-0.05915428,-0.02120956,-0.00325321,-0.00040149,0.00248592, -0.00278279,0.00068335,0.00121108,0.22298084,-0.03771433,0.07858925,-0 .03400386,0.11276015,-0.00991366,-0.01274675,0.10415268,-0.00580388,-0 .01182708,-0.03122263,-0.07722606,-0.03128495,-0.00328961,-0.00052874, 0.00301279,-0.00305356,0.00052456,0.00243577,-0.05940547,0.61275641,0. 02253839,-0.03822360,0.01761558,-0.06460697,-0.00421714,-0.00053141,-0 .03939493,-0.00436490,0.00259155,0.01519427,0.03566827,0.01491522,0.00 155683,0.00007253,-0.00178039,0.00129141,-0.00012216,-0.00143673,0.206 43770,0.13908119,0.30492396,0.00206226,-0.00835204,0.00589396,-0.01856 773,-0.00016066,0.00890363,-0.01086018,-0.00018568,0.00106176,0.003197 63,0.00864009,0.00273352,0.00015098,0.00013482,-0.00019525,0.00039210, -0.00013381,-0.00003699,-0.02053583,-0.01250712,-0.03754929,0.05288789 ,0.00215692,-0.00246374,0.00108906,-0.00264365,0.00112505,-0.00124080, -0.00317290,-0.00071826,0.00022338,0.00026649,0.00263702,0.00055588,0. 00005981,0.00016327,-0.00000609,0.00025354,-0.00012822,0.00011980,-0.0 2681492,-0.11466090,-0.09335533,0.03523880,0.14010364,-0.00338677,0.00 845889,-0.00470996,0.02155580,-0.00011856,-0.00992752,0.01014336,0.000 18326,-0.00088741,-0.00367980,-0.00841853,-0.00317415,-0.00025690,0.00 009177,0.00053842,-0.00029135,0.00003495,0.00032893,-0.04763725,-0.106 65644,-0.11608620,0.04978693,0.10897182,0.14857165,-0.02683109,0.05918 126,-0.02117789,0.06534934,-0.00753114,-0.00153717,0.10255681,-0.00923 750,-0.01418312,-0.05381615,-0.06809738,-0.03028090,-0.00278177,-0.000 68268,0.00121052,-0.00325481,0.00040132,0.00248754,-0.07621664,-0.0635 0487,0.02589834,0.00760848,-0.00744797,-0.00494861,0.22297150,0.031183 42,-0.07723627,0.03122973,-0.10410252,-0.00578317,0.01180322,-0.112756 41,-0.00990180,0.01275821,0.03774072,0.07853903,0.03404562,0.00305213, 0.00052483,-0.00243357,0.00329017,-0.00052817,-0.00301398,0.06340668,- 0.31911341,-0.04967658,-0.01405800,-0.02969460,0.00457259,0.05939690,0 .61288938,0.01520279,-0.03574097,0.01491656,-0.03946471,0.00436748,0.0 0259716,-0.06471266,0.00422672,-0.00051590,0.02258629,0.03826759,0.017 66815,0.00129353,0.00012305,-0.00143786,0.00156009,-0.00007246,-0.0017 8369,0.02594399,0.04955675,-0.06834907,-0.00247236,-0.01832318,0.00385 939,0.20647189,-0.13896475,0.30477987,0.00319442,-0.00864219,0.0027287 6,-0.01085734,0.00018718,0.00106055,-0.01856820,0.00015658,0.00890843, 0.00206654,0.00834690,0.00589829,0.00039190,0.00013359,-0.00003699,0.0 0015107,-0.00013479,-0.00019553,0.00760939,0.01405585,-0.00245948,-0.0 0008898,0.00018893,0.00043305,-0.02051579,0.01249050,-0.03751213,0.052 86001,-0.00026506,0.00263548,-0.00055362,0.00317003,-0.00071868,-0.000 22358,0.00263738,0.00112436,0.00124369,-0.00215662,-0.00246062,-0.0010 8912,-0.00025343,-0.00012801,-0.00011990,-0.00005972,0.00016341,0.0000 0600,0.00744118,-0.02971140,0.01830877,-0.00018921,-0.00080814,-0.0001 0468,0.02680307,-0.11476044,0.09337161,-0.03522807,0.14022298,-0.00367 561,0.00842163,-0.00316879,0.01014093,-0.00018575,-0.00088621,0.021557 36,0.00012288,-0.00993055,-0.00339204,-0.00845465,-0.00471532,-0.00029 131,-0.00003508,0.00032868,-0.00025699,-0.00009193,0.00053860,-0.00494 148,-0.00458893,0.00386375,0.00043280,0.00010384,0.00007869,-0.0475863 6,0.10667214,-0.11600201,0.04973172,-0.10899542,0.14848950,0.00024274, 0.00095792,-0.00589225,0.00246530,0.00102441,-0.00045010,-0.03533215,- 0.02483945,0.00071834,-0.00576896,-0.02684606,-0.00509754,-0.00002824, -0.00056687,0.00020339,-0.00125319,-0.00023457,0.00079030,-0.00294718, -0.00292932,0.00163895,0.00045768,0.00029218,-0.00035566,-0.00425211,0 .00961699,0.00453864,-0.00024092,0.00067821,0.00048018,0.04134565,-0.0 0181273,-0.00101325,0.00026176,-0.00101174,0.00032039,0.00069828,-0.02 906272,-0.21372355,0.01507283,-0.01281391,-0.02320313,-0.00657231,0.00 001711,-0.00014259,-0.00005904,-0.00004533,0.00039348,-0.00066777,0.00 087919,0.00082875,-0.00043588,-0.00009094,-0.00004316,-0.00000818,0.00 611776,-0.00511839,-0.00219128,-0.00001144,0.00029591,-0.00047231,0.03 737568,0.26174358,-0.00235372,-0.00180568,0.00209789,-0.00142754,-0.00 083831,0.00006178,0.00075176,0.01559274,-0.03338555,-0.00673662,-0.015 91416,0.00063428,0.00013550,-0.00017016,-0.00017535,0.00044478,-0.0007 0432,-0.00054697,0.00189228,0.00154882,-0.00095710,-0.00030030,-0.0002 1237,0.00022522,0.00292370,-0.00581058,-0.00201410,0.00070139,-0.00075 271,-0.00046309,0.00693124,-0.02066880,0.04853117,-0.00574956,0.026836 39,-0.00507829,-0.03531760,0.02474437,0.00072864,0.00246124,-0.0010248 0,-0.00045147,0.00024442,-0.00095106,-0.00589188,-0.00125298,0.0002348 5,0.00079065,-0.00002785,0.00056670,0.00020371,-0.00424269,-0.00960773 ,0.00452332,-0.00024203,-0.00067856,0.00047995,-0.00294436,0.00292436, 0.00163949,0.00045715,-0.00029203,-0.00035540,-0.00034548,0.00031740,0 .00018741,0.04130609,0.01281167,-0.02323758,0.00656324,0.02896013,-0.2 1373246,-0.01515858,0.00100883,0.00032067,-0.00069794,0.00181434,-0.00 101161,-0.00025937,0.00004605,0.00039264,0.00066776,-0.00001715,-0.000 14299,0.00005884,-0.00610732,-0.00510716,0.00217944,0.00001087,0.00029 516,0.00047267,-0.00087710,0.00082534,0.00043508,0.00009060,-0.0000430 7,0.00000853,-0.00031730,-0.00009660,0.00024138,-0.03727011,0.26175393 ,-0.00672497,0.01590653,0.00064581,0.00076654,-0.01568180,-0.03340553, -0.00142457,0.00083900,0.00006219,-0.00235284,0.00180261,0.00209881,0. 00044505,0.00070481,-0.00054639,0.00013552,0.00017007,-0.00017530,0.00 291113,0.00580031,-0.00200515,0.00070177,0.00075299,-0.00046210,0.0018 8994,-0.00154568,-0.00095712,-0.00029991,0.00021224,0.00022514,0.00018 718,-0.00024153,-0.00010329,0.00692879,0.02077688,0.04855173,-0.006330 16,0.00955284,-0.00436684,0.01287230,-0.00830283,-0.00076460,-0.053149 96,0.01948638,-0.03863063,-0.01550564,-0.00979575,-0.03126287,-0.00051 694,0.00000147,0.00047976,0.00136283,-0.00122239,-0.00376855,-0.006721 86,-0.00716220,0.00429966,0.00091048,0.00023412,-0.00086746,-0.0104447 2,0.00815534,0.01113622,0.00076705,-0.00014962,-0.00088323,0.00475217, 0.00088825,-0.00180152,0.00024067,-0.00029359,-0.00090818,0.41945882,0 .00198188,-0.00511899,-0.00083846,-0.00778186,-0.02525949,-0.01989805, 0.01217014,-0.08543241,0.05477041,0.00171089,0.01413721,-0.00370377,-0 .00000281,0.00006516,0.00024592,-0.00222669,-0.00059636,0.00074515,0.0 0143615,0.00114128,-0.00145356,-0.00016070,-0.00007362,0.00022027,0.00 034082,-0.00050671,-0.00193679,0.00016240,-0.00024827,0.00008231,0.004 95556,-0.01904350,0.02663741,-0.00124728,-0.00033771,-0.00044229,0.000 74304,0.46324409,0.00048619,-0.00493453,-0.00053720,-0.00748008,-0.026 20200,-0.00321205,-0.04923892,0.06098914,-0.18317149,-0.02000770,0.005 67539,-0.03026695,0.00057362,0.00011471,-0.00023968,-0.00147350,-0.001 00323,0.00054278,0.00415311,0.00566108,-0.00439534,-0.00054822,-0.0000 4691,0.00071841,0.01377532,-0.00792027,-0.01659967,-0.00057214,0.00001 252,0.00086467,-0.00263594,0.01435000,-0.01071394,-0.00020238,-0.00063 073,-0.00267744,0.02675903,-0.01359341,0.46352111,-0.00011184,0.000111 20,0.00010533,-0.00009857,0.00030688,-0.00005230,-0.01282264,0.0006021 9,-0.01713416,-0.00030665,0.00018638,-0.00022527,0.00000753,-0.0000042 0,0.00000035,0.00005524,-0.00000061,-0.00018264,0.00038051,-0.00042646 ,0.00022076,-0.00003352,0.00002455,-0.00001541,0.00111021,0.00056796,0 .00137302,-0.00013940,0.00002420,0.00000415,0.00010882,0.00029150,-0.0 0022733,0.00006366,-0.00002509,0.00006415,-0.17542616,-0.05541603,-0.0 4374041,0.21464045,0.00027228,-0.00051830,0.00024471,-0.00041419,-0.00 162361,0.00007617,0.00541221,0.00513734,0.00171194,0.00047052,0.000488 65,0.00174667,0.00007781,-0.00000880,-0.00006985,0.00000552,0.00014253 ,0.00011533,0.00006887,0.00010983,-0.00018289,0.00000056,-0.00001448,- 0.00002824,0.00050707,0.00000648,-0.00025648,-0.00005503,0.00009009,-0 .00002386,0.00059057,0.00006531,0.00067058,-0.00012750,-0.00017420,-0. 00017375,-0.05383935,-0.05521665,-0.01577428,0.06729962,0.07525496,-0. 00032433,0.00101870,-0.00020251,0.00101784,-0.00008615,-0.00020331,-0. 02697149,-0.00161431,-0.01931592,-0.00137418,0.00023081,-0.00258342,-0 .00011288,-0.00002706,0.00004669,-0.00010627,-0.00020386,-0.00051357,- 0.00047423,-0.00087818,0.00038152,0.00006631,-0.00001065,-0.00014353,- 0.00081360,0.00042851,-0.00170678,0.00013210,-0.00002263,-0.00022630,- 0.00040080,0.00027979,-0.00020605,-0.00002387,-0.00007438,0.00001416,- 0.04313005,-0.01661902,-0.04507463,0.06030776,0.01930737,0.06290435,0. 00026537,-0.00054265,0.00021159,-0.00078754,-0.00019893,-0.00004018,0. 00428808,-0.00144917,0.00366810,-0.00009759,0.00090053,-0.00053152,0.0 0008105,0.00003790,-0.00003356,-0.00010820,-0.00010566,0.00016362,0.00 043838,0.00060801,-0.00028221,-0.00008465,-0.00000778,0.00009032,0.000 56193,-0.00069114,-0.00052094,-0.00010004,0.00000282,0.00009690,0.0001 0600,-0.00012228,-0.00004508,0.00006805,0.00007604,-0.00006598,-0.1082 7874,0.03874797,0.07848621,-0.02337179,0.00328100,0.01347797,0.1259587 0,-0.00075209,0.00107873,-0.00017396,0.00098886,-0.00176086,0.00069070 ,-0.00200555,0.00512302,0.00523155,-0.00049050,-0.00142893,0.00001374, 0.00000184,-0.00002265,-0.00001930,0.00018398,0.00007166,-0.00026059,- 0.00045483,-0.00071346,0.00035846,0.00007575,0.00001623,-0.00010434,-0 .00056816,0.00082025,0.00114321,0.00000116,0.00008027,-0.00009950,0.00 007578,-0.00010872,0.00052872,0.00026222,-0.00004513,-0.00046399,0.036 26002,-0.04977204,-0.03781407,-0.00336045,0.00451620,0.00208677,-0.048 32686,0.07164699,0.00105813,-0.00186612,0.00062786,-0.00191323,0.00029 302,-0.00027092,0.01032210,-0.00003631,-0.03942187,0.00115282,0.002599 79,0.00024531,0.00002833,-0.00000253,-0.00007576,-0.00049062,0.0000588 7,0.00049642,0.00128304,0.00158566,-0.00057818,-0.00020650,-0.00008560 ,0.00013949,0.00170830,-0.00151289,-0.00177850,-0.00012500,0.00003203, 0.00010993,0.00006779,0.00057627,-0.00045142,0.00007974,0.00000785,0.0 0003637,0.07938493,-0.04097343,-0.11416967,0.00210972,0.00031722,0.003 70369,-0.09824499,0.04770183,0.15092738,-0.01550684,0.00982800,-0.0312 5779,-0.05316783,-0.01947855,-0.03866855,0.01288021,0.00829076,-0.0007 5453,-0.00633471,-0.00955278,-0.00437252,0.00136460,0.00122404,-0.0037 6855,-0.00051726,-0.00000149,0.00047977,-0.01044669,-0.00816398,0.0111 2806,0.00076805,0.00015020,-0.00088394,-0.00672297,0.00716159,0.004305 87,0.00091044,-0.00023377,-0.00086758,0.00024040,0.00029379,-0.0009066 7,0.00475002,-0.00089991,-0.00181505,-0.05968917,0.00119531,-0.0012969 9,-0.00279056,-0.02403146,-0.00293814,0.00015158,0.01756345,0.00453090 ,0.41945310,-0.00168740,0.01413442,0.00374267,-0.01216112,-0.08535270, -0.05470196,0.00777464,-0.02529190,0.01988616,-0.00198164,-0.00511790, 0.00083632,0.00222653,-0.00059790,-0.00074420,0.00000276,0.00006536,-0 .00024593,-0.00034588,-0.00050984,0.00194295,-0.00016225,-0.00024836,- 0.00008286,-0.00143607,0.00114126,0.00145500,0.00016072,-0.00007350,-0 .00022048,0.00124675,-0.00033884,0.00044414,-0.00496717,-0.01902073,-0 .02664082,-0.00121051,-0.18559633,-0.00346083,-0.01094184,-0.02509088, -0.00346658,0.00791930,-0.02697215,-0.00903154,-0.00074634,0.46323169, -0.02001018,-0.00564457,-0.03026278,-0.04928393,-0.06091493,-0.1832341 5,-0.00747208,0.02619078,-0.00318274,0.00048826,0.00493296,-0.00053258 ,-0.00147245,0.00100297,0.00054387,0.00057390,-0.00011483,-0.00024016, 0.01377744,0.00793175,-0.01659291,-0.00057303,-0.00001320,0.00086528,0 .00415348,-0.00565945,-0.00439817,-0.00054831,0.00004670,0.00071836,-0 .00020111,0.00063178,-0.00267699,-0.00264729,-0.01435497,-0.01073628,- 0.00129643,0.00337697,-0.05693721,-0.00177525,-0.00666459,0.00280738,0 .00366606,-0.01818711,-0.00066969,0.02676063,0.01358820,0.46353037,-0. 00030710,-0.00018637,-0.00022550,-0.01283350,-0.00058869,-0.01713817,- 0.00009869,-0.00030722,-0.00005265,-0.00011220,-0.00011129,0.00010520, 0.00005528,0.00000074,-0.00018287,0.00000756,0.00000417,0.00000039,0.0 0111092,-0.00056924,0.00137388,-0.00013947,-0.00002426,0.00000412,0.00 038032,0.00042654,0.00022093,-0.00003348,-0.00002461,-0.00001546,0.000 06382,0.00002503,0.00006413,0.00010815,-0.00029145,-0.00022767,-0.0027 8596,0.01094031,-0.00176578,0.00103706,-0.00039823,0.00004851,-0.00007 649,0.00019973,0.00003474,-0.17542482,0.05546567,-0.04367106,0.2146443 7,-0.00046972,0.00049072,-0.00174492,-0.00539168,0.00513870,-0.0016905 4,0.00041357,-0.00162241,-0.00007692,-0.00027233,-0.00051790,-0.000244 90,-0.00000531,0.00014247,-0.00011493,-0.00007777,-0.00000882,0.000069 83,-0.00050709,0.00000687,0.00025774,0.00005504,0.00009014,0.00002404, -0.00006880,0.00010907,0.00018271,-0.00000058,-0.00001450,0.00002833,0 .00012742,-0.00017438,0.00017338,-0.00059030,0.00006599,-0.00067015,0. 02403128,-0.02510245,0.00664096,0.00039810,-0.00059294,0.00019882,0.00 015001,-0.00202313,-0.00014566,0.05388711,-0.05525441,0.01576102,-0.06 736201,0.07529993,-0.00137505,-0.00022766,-0.00258477,-0.02697518,0.00 163412,-0.01930585,0.00101873,0.00008527,-0.00020356,-0.00032480,-0.00 101931,-0.00020321,-0.00010592,0.00020430,-0.00051368,-0.00011298,0.00 002710,0.00004671,-0.00081447,-0.00042685,-0.00171025,0.00013239,0.000 02292,-0.00022652,-0.00047417,0.00087807,0.00038244,0.00006622,0.00001 080,-0.00014346,-0.00002393,0.00007427,0.00001438,-0.00040111,-0.00027 950,-0.00020652,-0.00292108,0.00344595,0.00281489,0.00004872,-0.000200 15,0.00065176,0.00005791,0.00005645,0.00007040,-0.04306480,0.01660717, -0.04503229,0.06022536,-0.01929375,0.06285518,-0.00009738,-0.00090164, -0.00053133,0.00429103,0.00144689,0.00365662,-0.00078833,0.00019884,-0 .00004022,0.00026599,0.00054346,0.00021218,-0.00010845,0.00010559,0.00 016389,0.00008106,-0.00003792,-0.00003358,0.00056240,0.00069200,-0.000 52060,-0.00010014,-0.00000288,0.00009697,0.00043881,-0.00060842,-0.000 28291,-0.00008469,0.00000775,0.00009037,0.00006804,-0.00007604,-0.0000 6598,0.00010633,0.00012224,-0.00004519,0.00014938,-0.00792305,0.003663 56,-0.00007660,-0.00015035,0.00005771,0.00102855,0.00032858,-0.0002002 2,-0.10825136,-0.03878105,0.07846696,-0.02336860,-0.00328531,0.0134817 2,0.12592665,0.00048931,-0.00142798,-0.00001487,0.00199809,0.00512565, -0.00520479,-0.00098826,-0.00176131,-0.00069204,0.00075185,0.00107756, 0.00017440,-0.00018369,0.00007161,0.00026032,-0.00000189,-0.00002266,0 .00001933,0.00056699,0.00081992,-0.00114132,-0.00000109,0.00008027,0.0 0009951,0.00045401,-0.00071209,-0.00035855,-0.00007560,0.00001614,0.00 010424,-0.00026224,-0.00004527,0.00046415,-0.00007590,-0.00010798,-0.0 0052893,-0.01756578,-0.02698642,0.01817432,-0.00020007,-0.00202217,-0. 00005784,-0.00032828,-0.00039675,0.00044707,-0.03629395,-0.04981139,0. 03785244,0.00336275,0.00451775,-0.00208881,0.04837048,0.07169480,0.001 15258,-0.00260226,0.00024446,0.01031334,0.00006347,-0.03942870,-0.0019 1459,-0.00029363,-0.00027123,0.00105946,0.00186658,0.00062929,-0.00049 092,-0.00005892,0.00049659,0.00002835,0.00000254,-0.00007573,0.0017090 8,0.00151496,-0.00177785,-0.00012520,-0.00003207,0.00011014,0.00128355 ,-0.00158615,-0.00057975,-0.00020653,0.00008555,0.00013961,0.00007967, -0.00000796,0.00003657,0.00006742,-0.00057617,-0.00045214,0.00452052,0 .00901594,-0.00065407,0.00003476,0.00014433,0.00007040,-0.00020043,-0. 00044744,0.00089923,0.07936676,0.04101145,-0.11415640,0.00211835,-0.00 031618,0.00369843,-0.09821616,-0.04774959,0.15091103,-0.00193120,-0.00 684736,0.00088284,-0.00566273,0.00118023,-0.00056508,-0.02159439,0.001 57884,0.00040578,0.00421407,0.00594845,0.00481681,0.00087157,0.0004764 9,0.00057157,0.00044866,-0.00016829,-0.00049028,-0.02661942,-0.0326352 0,-0.02467486,0.00327053,0.00066782,-0.00013666,-0.13063739,-0.0664945 7,-0.09722727,-0.01903915,0.00044446,-0.01791304,-0.00028671,-0.001190 32,0.00045547,0.00057529,0.00018230,-0.00059847,-0.00139366,0.00005085 ,0.00048313,-0.00056472,0.00005620,0.00013295,0.00005660,-0.00006862,- 0.00040831,0.00105015,-0.00029232,0.00076526,-0.00068011,0.00011211,-0 .00007130,-0.00002430,-0.00000250,-0.00029203,0.28271587,-0.00062997,0 .00161824,-0.00108352,0.00234613,-0.00006942,0.00006995,0.00175996,0.0 0163496,0.00008360,-0.00017520,-0.00093581,-0.00056008,-0.00004779,0.0 0001250,0.00016355,-0.00011519,-0.00005989,0.00020153,-0.03098517,-0.0 5047515,-0.02134628,0.00147297,-0.00286968,0.00193192,-0.06192289,-0.0 9119071,-0.03807610,0.01313741,0.00860280,0.01069819,-0.00075792,-0.00 032385,0.00026399,0.00008634,-0.00009551,0.00002120,-0.00010938,0.0008 1919,0.00041954,-0.00060680,-0.00053053,0.00036468,-0.00002367,-0.0001 2238,0.00002897,-0.00054600,0.00002086,0.00030925,0.00029279,-0.000059 97,-0.00020000,0.00002701,0.00000965,-0.00002713,0.01364263,0.37993444 ,-0.00256780,0.00019797,-0.00170961,0.00224087,0.00113374,-0.00069758, -0.00114076,0.00173825,0.00001804,0.00182809,-0.00000619,0.00212537,0. 00041685,0.00026150,0.00055187,0.00008201,0.00004387,-0.00020256,-0.02 904923,-0.03397164,-0.00771903,0.00026838,0.00041368,0.00109025,-0.083 73060,-0.03760793,-0.09441266,-0.02407173,0.00011992,-0.01945000,-0.00 093589,-0.00087463,0.00051209,0.00027829,-0.00004385,-0.00030000,0.003 26526,0.00112893,-0.00018952,-0.00154046,-0.00058754,-0.00027777,0.000 03155,-0.00025100,0.00013478,0.00073302,0.00002738,0.00074605,-0.00049 077,-0.00018428,-0.00004924,-0.00005135,0.00001691,-0.00006686,0.17688 232,-0.01000413,0.19079962,0.00421120,-0.00594653,0.00481110,-0.021578 52,-0.00157807,0.00040230,-0.00565709,-0.00117909,-0.00056734,-0.00193 378,0.00684263,0.00088427,0.00044837,0.00016837,-0.00048966,0.00087152 ,-0.00047741,0.00057212,-0.13061021,0.06653978,-0.09716734,-0.01904381 ,-0.00043049,-0.01791290,-0.02661085,0.03265812,-0.02465211,0.00327086 ,-0.00066891,-0.00013781,0.00057512,-0.00018249,-0.00059869,-0.0002878 7,0.00119033,0.00045729,0.00105048,0.00029163,0.00076621,-0.00068044,- 0.00011195,-0.00007111,-0.00002426,0.00000261,-0.00029208,-0.00139571, -0.00005163,0.00048322,-0.00056524,-0.00005650,0.00013430,0.00005658,0 .00006894,-0.00040833,0.02107874,-0.00866904,0.01196277,0.28269515,0.0 0017294,-0.00093573,0.00055699,-0.00175550,0.00163624,-0.00008201,-0.0 0234780,-0.00006798,-0.00006936,0.00063305,0.00161684,0.00108592,0.000 11506,-0.00005972,-0.00020124,0.00004740,0.00001280,-0.00016407,0.0619 7109,-0.09125996,0.03809245,-0.01311940,0.00861193,-0.01068108,0.03099 853,-0.05051679,0.02132688,-0.00147439,-0.00286755,-0.00193363,-0.0000 8667,-0.00009564,-0.00002100,0.00075826,-0.00032453,-0.00026463,0.0005 4543,0.00002087,-0.00030990,-0.00029233,-0.00006015,0.00019990,-0.0000 2695,0.00000965,0.00002724,0.00010702,0.00082036,-0.00041884,0.0006084 5,-0.00053093,-0.00036529,0.00002363,-0.00012254,-0.00002910,0.0086460 0,-0.07240167,0.00845499,-0.01372215,0.37993248,0.00182779,0.00000651, 0.00212524,-0.00113951,-0.00173966,0.00001405,0.00224460,-0.00113400,- 0.00070017,-0.00257012,-0.00019801,-0.00171113,0.00008197,-0.00004379, -0.00020251,0.00041690,-0.00026216,0.00055220,-0.08368085,0.03761344,- 0.09436535,-0.02407678,-0.00010016,-0.01945094,-0.02902981,0.03396140, -0.00768369,0.00026759,-0.00041644,0.00108801,0.00027774,0.00004387,-0 .00029976,-0.00093567,0.00087481,0.00051332,0.00073402,-0.00002792,0.0 0074598,-0.00049115,0.00018441,-0.00004870,-0.00005140,-0.00001693,-0. 00006695,0.00326779,-0.00112901,-0.00019032,-0.00154057,0.00058824,-0. 00027856,0.00003154,0.00025087,0.00013489,0.01196643,-0.00850606,0.012 82472,0.17685867,0.01008247,0.19080173,-0.00001239,0.00008481,0.000219 71,-0.00077620,0.00014704,-0.00019664,-0.00077778,-0.00014623,-0.00019 690,-0.00001143,-0.00008498,0.00022045,-0.00008009,-0.00008549,-0.0001 5127,-0.00008016,0.00008568,-0.00015140,-0.03473278,-0.02456114,-0.028 99517,-0.00176204,0.00163404,-0.00188010,-0.03472238,0.02458488,-0.028 97810,-0.00176333,-0.00163238,-0.00188045,-0.00001287,0.00015089,-0.00 002500,-0.00001270,-0.00015103,-0.00002526,-0.00108227,0.00006495,-0.0 0017678,-0.00089721,0.00067096,0.00122551,-0.00000824,0.00004216,0.000 07205,-0.00108197,-0.00006465,-0.00017673,-0.00089798,-0.00067202,0.00 122553,-0.00000823,-0.00004223,0.00007205,-0.08308103,0.04959620,-0.03 607633,-0.08309380,-0.04958613,-0.03610751,0.47069667,-0.00237489,-0.0 0073217,-0.00103171,0.00078954,0.00064961,-0.00023367,-0.00079202,0.00 064869,0.00023458,0.00237584,-0.00073155,0.00103216,0.00014086,0.00015 276,0.00041293,-0.00014075,0.00015318,-0.00041316,-0.03896772,0.017508 46,-0.02135999,0.00455222,-0.00175245,0.00160355,0.03899003,0.01746857 ,0.02138513,-0.00455026,-0.00174975,-0.00160312,-0.00012265,-0.0002144 5,0.00036360,0.00012320,-0.00021443,-0.00036400,-0.00041323,-0.0001774 6,-0.00032984,0.00143048,0.00000741,-0.00095653,0.00008530,-0.00001153 ,-0.00001002,0.00041330,-0.00017767,0.00032980,-0.00143191,0.00000633, 0.00095689,-0.00008528,-0.00001157,0.00001009,0.03676836,-0.15985698,0 .03935350,-0.03675500,-0.15979450,-0.03939548,-0.00002469,0.35352427,0 .00016554,0.00021279,-0.00011758,0.00057931,-0.00015382,0.00096372,0.0 0057888,0.00015404,0.00096410,0.00016724,-0.00021331,-0.00011699,-0.00 012635,-0.00007195,-0.00012279,-0.00012643,0.00007218,-0.00012306,-0.0 2700984,-0.01762386,-0.02486992,-0.00366423,0.00110112,-0.00126735,-0. 02698459,0.01765179,-0.02484887,-0.00366765,-0.00110030,-0.00126926,0. 00006994,0.00016752,-0.00012491,0.00007008,-0.00016769,-0.00012532,-0. 00003623,-0.00014401,-0.00020260,0.00149569,-0.00074771,-0.00032138,0. 00000022,0.00000796,0.00005430,-0.00003573,0.00014407,-0.00020221,0.00 149469,0.00074790,-0.00032014,0.00000018,-0.00000797,0.00005431,-0.037 16363,0.04668046,-0.06792424,-0.03718969,-0.04672482,-0.06797143,0.044 06344,-0.00003113,0.44769113,-0.00007924,0.00026217,-0.00004195,0.0002 0325,0.00002683,-0.00001295,0.00020316,-0.00002678,-0.00001298,-0.0000 7924,-0.00026210,-0.00004203,-0.00004817,-0.00003353,-0.00002887,-0.00 004817,0.00003357,-0.00002887,-0.00176195,-0.00047414,0.00022751,0.000 05209,-0.00010785,-0.00015390,-0.00176158,0.00047355,0.00022747,0.0000 5228,0.00010795,-0.00015383,0.00000642,0.00005649,-0.00000011,0.000006 44,-0.00005650,-0.00000017,0.00012434,-0.00004049,-0.00007103,-0.00010 409,0.00007153,0.00005853,-0.00001384,0.00002457,0.00002801,0.00012434 ,0.00004054,-0.00007100,-0.00010409,-0.00007158,0.00005847,-0.00001384 ,-0.00002459,0.00002799,-0.02321137,0.01614270,-0.00228015,-0.02321840 ,-0.01613840,-0.00228982,-0.18656583,-0.00000234,0.05513458,0.24097440 ,0.00015289,0.00005698,0.00017627,-0.00018504,-0.00004061,-0.00019656, 0.00018507,-0.00004060,0.00019656,-0.00015279,0.00005719,-0.00017628,- 0.00001843,-0.00001559,-0.00004173,0.00001842,-0.00001564,0.00004175,- 0.00083273,-0.00372679,0.00245341,-0.00055635,-0.00005928,0.00010251,0 .00083317,-0.00372538,-0.00245528,0.00055634,-0.00005938,-0.00010271,0 .00003276,0.00003252,-0.00003790,-0.00003282,0.00003253,0.00003795,-0. 00007421,0.00000146,0.00005542,0.00004566,0.00000227,-0.00000899,-0.00 000530,0.00000410,-0.00000030,0.00007418,0.00000147,-0.00005545,-0.000 04564,0.00000231,0.00000902,0.00000530,0.00000411,0.00000029,0.0274852 7,-0.00568416,0.00502785,-0.02747681,-0.00567162,-0.00503296,-0.000003 71,-0.03405795,0.00000164,-0.00000052,0.04595359,-0.00017768,0.0001868 4,-0.00003247,0.00017526,0.00001405,-0.00014875,0.00017540,-0.00001409 ,-0.00014877,-0.00017790,-0.00018672,-0.00003265,0.00001817,0.00000909 ,0.00002076,0.00001818,-0.00000912,0.00002079,-0.00063128,-0.00124806, -0.00005708,-0.00022479,0.00011982,0.00006155,-0.00063077,0.00124599,- 0.00005772,-0.00022447,-0.00011982,0.00006148,0.00001704,-0.00001319,0 .00001366,0.00001700,0.00001321,0.00001370,0.00012011,-0.00002022,0.00 003347,-0.00006111,0.00007741,-0.00002654,0.00000723,0.00000806,-0.000 00088,0.00012005,0.00002019,0.00003347,-0.00006108,-0.00007741,-0.0000 2663,0.00000723,-0.00000807,-0.00000089,-0.01101274,0.00314748,0.00418 543,-0.01102864,-0.00315107,0.00418066,0.06101919,0.00000126,-0.056816 67,-0.05820482,0.00000139,0.05881068,0.00005254,-0.00012389,0.00015491 ,-0.00008348,-0.00000443,-0.00013288,-0.00008345,0.00000451,-0.0001329 3,0.00005253,0.00012378,0.00015499,0.00001423,-0.00001262,-0.00001520, 0.00001424,0.00001263,-0.00001519,0.00053820,-0.00158559,-0.00067679,- 0.00029932,0.00016394,-0.00018466,0.00053804,0.00158536,-0.00067555,-0 .00029931,-0.00016373,-0.00018469,0.00003538,0.00000700,0.00000104,0.0 0003535,-0.00000699,0.00000106,-0.00036627,0.00000577,0.00006569,0.000 02093,0.00034228,0.00021638,-0.00005272,0.00001749,0.00001942,-0.00036 602,-0.00000581,0.00006583,0.00002045,-0.00034260,0.00021606,-0.000052 73,-0.00001750,0.00001940,0.00044056,0.00608458,-0.01605566,0.00043783 ,-0.00607692,-0.01606316,-0.03923481,-0.00000830,0.03218770,-0.0047358 8,-0.00000470,0.02073988,0.04337354,0.00011467,0.00002798,0.00001995,0 .00015872,-0.00008955,0.00004032,-0.00015877,-0.00008950,-0.00004055,- 0.00011480,0.00002801,-0.00001990,-0.00000124,-0.00000810,-0.00001200, 0.00000127,-0.00000813,0.00001201,0.00265348,-0.00353214,-0.00253735,- 0.00050699,0.00041081,-0.00056418,-0.00265424,-0.00353366,0.00253630,0 .00050730,0.00041045,0.00056463,-0.00000952,0.00000747,0.00000607,0.00 000950,0.00000752,-0.00000604,0.00024075,0.00003725,-0.00007305,-0.000 01481,0.00003192,-0.00008882,0.00002033,0.00001114,-0.00001169,-0.0002 4056,0.00003720,0.00007327,0.00001467,0.00003184,0.00008864,-0.0000203 7,0.00001115,0.00001166,0.01046294,-0.00798044,0.02561807,-0.01046011, -0.00795543,-0.02560878,-0.00000689,-0.03063073,0.00004510,-0.00000108 ,0.00694768,0.00000299,0.00000576,0.04582773,0.00007816,0.00014408,-0. 00014204,0.00014185,0.00001378,0.00025360,0.00014163,-0.00001384,0.000 25364,0.00007825,-0.00014403,-0.00014209,-0.00004885,-0.00002166,-0.00 001975,-0.00004885,0.00002170,-0.00001976,-0.00042748,-0.00050011,-0.0 0107060,-0.00000696,-0.00004780,-0.00025349,-0.00042850,0.00049883,-0. 00106890,-0.00000670,0.00004819,-0.00025319,-0.00000806,0.00005718,-0. 00000934,-0.00000800,-0.00005718,-0.00000943,-0.00006379,-0.00001759,- 0.00020079,-0.00031857,0.00011392,0.00027061,0.00005917,0.00001061,0.0 0003931,-0.00006399,0.00001781,-0.00020078,-0.00031836,-0.00011401,0.0 0027063,0.00005916,-0.00001063,0.00003932,-0.00681545,0.01541657,-0.01 999171,-0.00682312,-0.01540846,-0.02001391,0.02690374,0.00004526,-0.20 298387,0.00762990,0.00000408,-0.01008621,-0.01970585,-0.00005668,0.255 33708||0.00001341,-0.00003259,0.00001261,-0.00002521,-0.00000408,0.000 00391,-0.00005197,-0.00000718,0.00001198,0.00002360,0.00004080,0.00002 295,0.00000091,-0.00000044,-0.00000126,0.00000157,0.00000095,-0.000001 90,0.00001013,0.00006840,-0.00001375,-0.00000130,0.00000300,0.00000685 ,0.00002557,-0.00004972,-0.00002012,0.00000521,-0.00000707,0.00001082, 0.00001453,-0.00001181,-0.00000910,-0.00000073,0.00000106,0.00000281,- 0.00000075,0.00000064,-0.00001023,-0.00000049,0.00000031,0.00000031,-0 .00000093,0.00000073,-0.00000132,-0.00000072,-0.00000093,-0.00000920,0 .00000005,-0.00000012,-0.00000029,0.00000008,-0.00000069,-0.00000065,- 0.00001066,-0.00000402,-0.00000352,0.00000152,0.00000269,0.00000323,-0 .00000353,0.00000008,-0.00000345,-0.00000033,0.00000009,-0.00000011,0. 00000004,-0.00000010,-0.00000058|||@ Age does not diminish the extreme disappointment of having a scoop of ice cream fall from the cone. -- Jim Fiebig Job cpu time: 0 days 0 hours 0 minutes 4.0 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 09 16:33:35 2017.