Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/82533/Gau-9105.inp" -scrdir="/home/scan-user-1/run/82533/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9106. 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: ES64L-G09RevD.01 24-Apr-2013 12-Nov-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5724642.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 7.39986 -7.05338 3.97711 C 8.79991 -6.39635 4.17851 C 6.84976 -5.91894 3.12055 C 8.45507 -4.94054 4.56984 C 6.57282 -6.0478 1.8114 C 9.80136 -6.4258 2.9732 C 6.62708 -4.9315 0.81272 C 7.91333 -4.86782 -0.11384 C 9.33286 -6.37487 1.50012 C 9.31987 -5.06636 0.65229 C 7.86385 -3.53281 -0.97823 C 8.33616 -2.32062 -0.14053 C 9.71301 -3.78877 1.4082 C 9.67799 -2.52014 0.55838 O 9.0939 -7.44264 0.91423 H 9.31538 -6.8642 5.02809 H 6.48455 -7.0418 1.37201 H 5.74367 -5.08648 0.18092 H 6.4706 -3.96732 1.30274 H 7.80551 -5.72028 -0.80189 C 10.48607 -5.38627 -0.33735 H 7.59625 -2.09881 0.64085 H 8.4014 -1.41002 -0.75072 H 10.718 -3.8856 1.83681 H 9.04494 -3.62956 2.2475 H 10.49182 -2.51888 -0.17348 H 9.86849 -1.65682 1.20834 C 6.60837 -7.17823 5.30601 H 6.48834 -6.23797 5.85091 H 7.10997 -7.87365 5.98939 H 5.59843 -7.56248 5.11821 C 7.45664 -8.48103 3.41431 H 7.95725 -9.15206 4.12269 H 7.98718 -8.57998 2.47337 H 6.44622 -8.87288 3.24664 C 7.14834 -4.62259 3.84034 H 10.33135 -7.38782 3.04701 H 10.59557 -5.68707 3.12104 H 6.34951 -4.3926 4.5542 H 7.24629 -3.74558 3.20301 H 9.25503 -4.23376 4.33174 H 8.30074 -4.86209 5.65325 S 6.15251 -3.09336 -1.59067 S 8.90088 -3.6431 -2.52708 C 6.67219 -2.19099 -3.06079 C 7.68721 -3.07123 -3.7468 H 7.09409 -1.22121 -2.77709 H 5.81197 -2.00279 -3.70994 H 8.20168 -2.52252 -4.54178 H 7.21202 -3.9446 -4.20739 H 10.18331 -6.13202 -1.08214 H 11.34854 -5.80665 0.19769 H 10.87386 -4.51537 -0.86526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5596 estimate D2E/DX2 ! ! R2 R(1,3) 1.5242 estimate D2E/DX2 ! ! R3 R(1,28) 1.5518 estimate D2E/DX2 ! ! R4 R(1,32) 1.5356 estimate D2E/DX2 ! ! R5 R(2,4) 1.5464 estimate D2E/DX2 ! ! R6 R(2,6) 1.5673 estimate D2E/DX2 ! ! R7 R(2,16) 1.0984 estimate D2E/DX2 ! ! R8 R(3,5) 1.3443 estimate D2E/DX2 ! ! R9 R(3,36) 1.5125 estimate D2E/DX2 ! ! R10 R(4,36) 1.53 estimate D2E/DX2 ! ! R11 R(4,41) 1.0937 estimate D2E/DX2 ! ! R12 R(4,42) 1.0972 estimate D2E/DX2 ! ! R13 R(5,7) 1.4988 estimate D2E/DX2 ! ! R14 R(5,17) 1.0904 estimate D2E/DX2 ! ! R15 R(6,9) 1.5466 estimate D2E/DX2 ! ! R16 R(6,37) 1.1008 estimate D2E/DX2 ! ! R17 R(6,38) 1.0947 estimate D2E/DX2 ! ! R18 R(7,8) 1.5865 estimate D2E/DX2 ! ! R19 R(7,18) 1.0971 estimate D2E/DX2 ! ! R20 R(7,19) 1.0928 estimate D2E/DX2 ! ! R21 R(8,10) 1.6139 estimate D2E/DX2 ! ! R22 R(8,11) 1.5912 estimate D2E/DX2 ! ! R23 R(8,20) 1.1008 estimate D2E/DX2 ! ! R24 R(9,10) 1.5592 estimate D2E/DX2 ! ! R25 R(9,15) 1.2412 estimate D2E/DX2 ! ! R26 R(10,13) 1.5356 estimate D2E/DX2 ! ! R27 R(10,21) 1.5626 estimate D2E/DX2 ! ! R28 R(11,12) 1.5473 estimate D2E/DX2 ! ! R29 R(11,43) 1.87 estimate D2E/DX2 ! ! R30 R(11,44) 1.8672 estimate D2E/DX2 ! ! R31 R(12,14) 1.526 estimate D2E/DX2 ! ! R32 R(12,22) 1.0987 estimate D2E/DX2 ! ! R33 R(12,23) 1.0981 estimate D2E/DX2 ! ! R34 R(13,14) 1.5274 estimate D2E/DX2 ! ! R35 R(13,24) 1.0969 estimate D2E/DX2 ! ! R36 R(13,25) 1.0845 estimate D2E/DX2 ! ! R37 R(14,26) 1.0945 estimate D2E/DX2 ! ! R38 R(14,27) 1.0973 estimate D2E/DX2 ! ! R39 R(21,51) 1.0966 estimate D2E/DX2 ! ! R40 R(21,52) 1.0986 estimate D2E/DX2 ! ! R41 R(21,53) 1.0897 estimate D2E/DX2 ! ! R42 R(28,29) 1.0933 estimate D2E/DX2 ! ! R43 R(28,30) 1.0965 estimate D2E/DX2 ! ! R44 R(28,31) 1.0968 estimate D2E/DX2 ! ! R45 R(32,33) 1.0967 estimate D2E/DX2 ! ! R46 R(32,34) 1.0847 estimate D2E/DX2 ! ! R47 R(32,35) 1.0966 estimate D2E/DX2 ! ! R48 R(36,39) 1.0957 estimate D2E/DX2 ! ! R49 R(36,40) 1.0885 estimate D2E/DX2 ! ! R50 R(43,45) 1.8016 estimate D2E/DX2 ! ! R51 R(44,46) 1.8132 estimate D2E/DX2 ! ! R52 R(45,46) 1.5085 estimate D2E/DX2 ! ! R53 R(45,47) 1.095 estimate D2E/DX2 ! ! R54 R(45,48) 1.094 estimate D2E/DX2 ! ! R55 R(46,49) 1.0944 estimate D2E/DX2 ! ! R56 R(46,50) 1.0958 estimate D2E/DX2 ! ! A1 A(2,1,3) 94.7613 estimate D2E/DX2 ! ! A2 A(2,1,28) 112.4066 estimate D2E/DX2 ! ! A3 A(2,1,32) 113.9407 estimate D2E/DX2 ! ! A4 A(3,1,28) 110.9192 estimate D2E/DX2 ! ! A5 A(3,1,32) 119.9555 estimate D2E/DX2 ! ! A6 A(28,1,32) 104.9465 estimate D2E/DX2 ! ! A7 A(1,2,4) 103.2437 estimate D2E/DX2 ! ! A8 A(1,2,6) 117.7981 estimate D2E/DX2 ! ! A9 A(1,2,16) 109.9828 estimate D2E/DX2 ! ! A10 A(4,2,6) 110.7795 estimate D2E/DX2 ! ! A11 A(4,2,16) 108.0538 estimate D2E/DX2 ! ! A12 A(6,2,16) 106.6765 estimate D2E/DX2 ! ! A13 A(1,3,5) 123.3857 estimate D2E/DX2 ! ! A14 A(1,3,36) 107.4108 estimate D2E/DX2 ! ! A15 A(5,3,36) 125.8918 estimate D2E/DX2 ! ! A16 A(2,4,36) 105.3927 estimate D2E/DX2 ! ! A17 A(2,4,41) 112.9652 estimate D2E/DX2 ! ! A18 A(2,4,42) 110.3995 estimate D2E/DX2 ! ! A19 A(36,4,41) 112.7436 estimate D2E/DX2 ! ! A20 A(36,4,42) 109.6233 estimate D2E/DX2 ! ! A21 A(41,4,42) 105.7627 estimate D2E/DX2 ! ! A22 A(3,5,7) 124.7528 estimate D2E/DX2 ! ! A23 A(3,5,17) 119.7685 estimate D2E/DX2 ! ! A24 A(7,5,17) 114.418 estimate D2E/DX2 ! ! A25 A(2,6,9) 122.5667 estimate D2E/DX2 ! ! A26 A(2,6,37) 105.8118 estimate D2E/DX2 ! ! A27 A(2,6,38) 110.3057 estimate D2E/DX2 ! ! A28 A(9,6,37) 103.7967 estimate D2E/DX2 ! ! A29 A(9,6,38) 109.0369 estimate D2E/DX2 ! ! A30 A(37,6,38) 103.3788 estimate D2E/DX2 ! ! A31 A(5,7,8) 116.6404 estimate D2E/DX2 ! ! A32 A(5,7,18) 104.4396 estimate D2E/DX2 ! ! A33 A(5,7,19) 110.6807 estimate D2E/DX2 ! ! A34 A(8,7,18) 108.7944 estimate D2E/DX2 ! ! A35 A(8,7,19) 110.0325 estimate D2E/DX2 ! ! A36 A(18,7,19) 105.5194 estimate D2E/DX2 ! ! A37 A(7,8,10) 115.1122 estimate D2E/DX2 ! ! A38 A(7,8,11) 109.0097 estimate D2E/DX2 ! ! A39 A(7,8,20) 104.7471 estimate D2E/DX2 ! ! A40 A(10,8,11) 112.8418 estimate D2E/DX2 ! ! A41 A(10,8,20) 106.6671 estimate D2E/DX2 ! ! A42 A(11,8,20) 107.8867 estimate D2E/DX2 ! ! A43 A(6,9,10) 123.2335 estimate D2E/DX2 ! ! A44 A(6,9,15) 118.6587 estimate D2E/DX2 ! ! A45 A(10,9,15) 117.625 estimate D2E/DX2 ! ! A46 A(8,10,9) 111.6304 estimate D2E/DX2 ! ! A47 A(8,10,13) 110.759 estimate D2E/DX2 ! ! A48 A(8,10,21) 112.022 estimate D2E/DX2 ! ! A49 A(9,10,13) 115.3656 estimate D2E/DX2 ! ! A50 A(9,10,21) 99.5754 estimate D2E/DX2 ! ! A51 A(13,10,21) 106.9185 estimate D2E/DX2 ! ! A52 A(8,11,12) 110.7132 estimate D2E/DX2 ! ! A53 A(8,11,43) 113.7996 estimate D2E/DX2 ! ! A54 A(8,11,44) 112.5682 estimate D2E/DX2 ! ! A55 A(12,11,43) 105.8162 estimate D2E/DX2 ! ! A56 A(12,11,44) 109.0153 estimate D2E/DX2 ! ! A57 A(43,11,44) 104.5059 estimate D2E/DX2 ! ! A58 A(11,12,14) 114.4513 estimate D2E/DX2 ! ! A59 A(11,12,22) 109.7313 estimate D2E/DX2 ! ! A60 A(11,12,23) 111.5275 estimate D2E/DX2 ! ! A61 A(14,12,22) 107.0268 estimate D2E/DX2 ! ! A62 A(14,12,23) 108.1002 estimate D2E/DX2 ! ! A63 A(22,12,23) 105.5325 estimate D2E/DX2 ! ! A64 A(10,13,14) 114.2848 estimate D2E/DX2 ! ! A65 A(10,13,24) 110.7 estimate D2E/DX2 ! ! A66 A(10,13,25) 110.2054 estimate D2E/DX2 ! ! A67 A(14,13,24) 108.1649 estimate D2E/DX2 ! ! A68 A(14,13,25) 107.1302 estimate D2E/DX2 ! ! A69 A(24,13,25) 105.9606 estimate D2E/DX2 ! ! A70 A(12,14,13) 112.5556 estimate D2E/DX2 ! ! A71 A(12,14,26) 110.3291 estimate D2E/DX2 ! ! A72 A(12,14,27) 108.7275 estimate D2E/DX2 ! ! A73 A(13,14,26) 110.8518 estimate D2E/DX2 ! ! A74 A(13,14,27) 108.6594 estimate D2E/DX2 ! ! A75 A(26,14,27) 105.431 estimate D2E/DX2 ! ! A76 A(10,21,51) 111.3043 estimate D2E/DX2 ! ! A77 A(10,21,52) 110.8433 estimate D2E/DX2 ! ! A78 A(10,21,53) 114.1276 estimate D2E/DX2 ! ! A79 A(51,21,52) 106.6969 estimate D2E/DX2 ! ! A80 A(51,21,53) 108.2231 estimate D2E/DX2 ! ! A81 A(52,21,53) 105.2111 estimate D2E/DX2 ! ! A82 A(1,28,29) 114.4312 estimate D2E/DX2 ! ! A83 A(1,28,30) 110.5752 estimate D2E/DX2 ! ! A84 A(1,28,31) 110.5623 estimate D2E/DX2 ! ! A85 A(29,28,30) 106.5612 estimate D2E/DX2 ! ! A86 A(29,28,31) 106.5911 estimate D2E/DX2 ! ! A87 A(30,28,31) 107.8047 estimate D2E/DX2 ! ! A88 A(1,32,33) 110.4261 estimate D2E/DX2 ! ! A89 A(1,32,34) 114.8855 estimate D2E/DX2 ! ! A90 A(1,32,35) 110.7421 estimate D2E/DX2 ! ! A91 A(33,32,34) 106.3337 estimate D2E/DX2 ! ! A92 A(33,32,35) 107.5007 estimate D2E/DX2 ! ! A93 A(34,32,35) 106.5843 estimate D2E/DX2 ! ! A94 A(3,36,4) 102.5559 estimate D2E/DX2 ! ! A95 A(3,36,39) 110.2438 estimate D2E/DX2 ! ! A96 A(3,36,40) 115.4457 estimate D2E/DX2 ! ! A97 A(4,36,39) 110.8332 estimate D2E/DX2 ! ! A98 A(4,36,40) 111.6997 estimate D2E/DX2 ! ! A99 A(39,36,40) 106.137 estimate D2E/DX2 ! ! A100 A(11,43,45) 96.9485 estimate D2E/DX2 ! ! A101 A(11,44,46) 99.649 estimate D2E/DX2 ! ! A102 A(43,45,46) 105.8377 estimate D2E/DX2 ! ! A103 A(43,45,47) 110.0803 estimate D2E/DX2 ! ! A104 A(43,45,48) 110.0941 estimate D2E/DX2 ! ! A105 A(46,45,47) 112.0466 estimate D2E/DX2 ! ! A106 A(46,45,48) 111.0766 estimate D2E/DX2 ! ! A107 A(47,45,48) 107.7193 estimate D2E/DX2 ! ! A108 A(44,46,45) 109.1776 estimate D2E/DX2 ! ! A109 A(44,46,49) 109.3969 estimate D2E/DX2 ! ! A110 A(44,46,50) 108.7622 estimate D2E/DX2 ! ! A111 A(45,46,49) 110.7366 estimate D2E/DX2 ! ! A112 A(45,46,50) 111.3727 estimate D2E/DX2 ! ! A113 A(49,46,50) 107.3458 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 47.2918 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -75.1261 estimate D2E/DX2 ! ! D3 D(3,1,2,16) 162.4016 estimate D2E/DX2 ! ! D4 D(28,1,2,4) -67.6621 estimate D2E/DX2 ! ! D5 D(28,1,2,6) 169.92 estimate D2E/DX2 ! ! D6 D(28,1,2,16) 47.4477 estimate D2E/DX2 ! ! D7 D(32,1,2,4) 173.1091 estimate D2E/DX2 ! ! D8 D(32,1,2,6) 50.6912 estimate D2E/DX2 ! ! D9 D(32,1,2,16) -71.7811 estimate D2E/DX2 ! ! D10 D(2,1,3,5) 111.5318 estimate D2E/DX2 ! ! D11 D(2,1,3,36) -48.9425 estimate D2E/DX2 ! ! D12 D(28,1,3,5) -132.2797 estimate D2E/DX2 ! ! D13 D(28,1,3,36) 67.2461 estimate D2E/DX2 ! ! D14 D(32,1,3,5) -9.6652 estimate D2E/DX2 ! ! D15 D(32,1,3,36) -170.1394 estimate D2E/DX2 ! ! D16 D(2,1,28,29) 54.7535 estimate D2E/DX2 ! ! D17 D(2,1,28,30) -65.5733 estimate D2E/DX2 ! ! D18 D(2,1,28,31) 175.1095 estimate D2E/DX2 ! ! D19 D(3,1,28,29) -49.9443 estimate D2E/DX2 ! ! D20 D(3,1,28,30) -170.2711 estimate D2E/DX2 ! ! D21 D(3,1,28,31) 70.4117 estimate D2E/DX2 ! ! D22 D(32,1,28,29) 179.1116 estimate D2E/DX2 ! ! D23 D(32,1,28,30) 58.7848 estimate D2E/DX2 ! ! D24 D(32,1,28,31) -60.5324 estimate D2E/DX2 ! ! D25 D(2,1,32,33) 63.8826 estimate D2E/DX2 ! ! D26 D(2,1,32,34) -56.3541 estimate D2E/DX2 ! ! D27 D(2,1,32,35) -177.1592 estimate D2E/DX2 ! ! D28 D(3,1,32,33) 175.0256 estimate D2E/DX2 ! ! D29 D(3,1,32,34) 54.789 estimate D2E/DX2 ! ! D30 D(3,1,32,35) -66.0162 estimate D2E/DX2 ! ! D31 D(28,1,32,33) -59.4971 estimate D2E/DX2 ! ! D32 D(28,1,32,34) -179.7338 estimate D2E/DX2 ! ! D33 D(28,1,32,35) 59.4611 estimate D2E/DX2 ! ! D34 D(1,2,4,36) -31.342 estimate D2E/DX2 ! ! D35 D(1,2,4,41) -154.8582 estimate D2E/DX2 ! ! D36 D(1,2,4,42) 86.9536 estimate D2E/DX2 ! ! D37 D(6,2,4,36) 95.6524 estimate D2E/DX2 ! ! D38 D(6,2,4,41) -27.8638 estimate D2E/DX2 ! ! D39 D(6,2,4,42) -146.052 estimate D2E/DX2 ! ! D40 D(16,2,4,36) -147.8273 estimate D2E/DX2 ! ! D41 D(16,2,4,41) 88.6564 estimate D2E/DX2 ! ! D42 D(16,2,4,42) -29.5317 estimate D2E/DX2 ! ! D43 D(1,2,6,9) 32.0212 estimate D2E/DX2 ! ! D44 D(1,2,6,37) -86.3367 estimate D2E/DX2 ! ! D45 D(1,2,6,38) 162.4887 estimate D2E/DX2 ! ! D46 D(4,2,6,9) -86.4714 estimate D2E/DX2 ! ! D47 D(4,2,6,37) 155.1707 estimate D2E/DX2 ! ! D48 D(4,2,6,38) 43.996 estimate D2E/DX2 ! ! D49 D(16,2,6,9) 156.161 estimate D2E/DX2 ! ! D50 D(16,2,6,37) 37.8031 estimate D2E/DX2 ! ! D51 D(16,2,6,38) -73.3716 estimate D2E/DX2 ! ! D52 D(1,3,5,7) -151.348 estimate D2E/DX2 ! ! D53 D(1,3,5,17) 16.1969 estimate D2E/DX2 ! ! D54 D(36,3,5,7) 5.4693 estimate D2E/DX2 ! ! D55 D(36,3,5,17) 173.0142 estimate D2E/DX2 ! ! D56 D(1,3,36,4) 31.288 estimate D2E/DX2 ! ! D57 D(1,3,36,39) -86.778 estimate D2E/DX2 ! ! D58 D(1,3,36,40) 152.9878 estimate D2E/DX2 ! ! D59 D(5,3,36,4) -128.5615 estimate D2E/DX2 ! ! D60 D(5,3,36,39) 113.3725 estimate D2E/DX2 ! ! D61 D(5,3,36,40) -6.8617 estimate D2E/DX2 ! ! D62 D(2,4,36,3) 0.8998 estimate D2E/DX2 ! ! D63 D(2,4,36,39) 118.5481 estimate D2E/DX2 ! ! D64 D(2,4,36,40) -123.3211 estimate D2E/DX2 ! ! D65 D(41,4,36,3) 124.5567 estimate D2E/DX2 ! ! D66 D(41,4,36,39) -117.795 estimate D2E/DX2 ! ! D67 D(41,4,36,40) 0.3357 estimate D2E/DX2 ! ! D68 D(42,4,36,3) -117.9152 estimate D2E/DX2 ! ! D69 D(42,4,36,39) -0.267 estimate D2E/DX2 ! ! D70 D(42,4,36,40) 117.8638 estimate D2E/DX2 ! ! D71 D(3,5,7,8) 101.1712 estimate D2E/DX2 ! ! D72 D(3,5,7,18) -138.7384 estimate D2E/DX2 ! ! D73 D(3,5,7,19) -25.627 estimate D2E/DX2 ! ! D74 D(17,5,7,8) -66.9639 estimate D2E/DX2 ! ! D75 D(17,5,7,18) 53.1265 estimate D2E/DX2 ! ! D76 D(17,5,7,19) 166.2379 estimate D2E/DX2 ! ! D77 D(2,6,9,10) 98.3243 estimate D2E/DX2 ! ! D78 D(2,6,9,15) -89.8456 estimate D2E/DX2 ! ! D79 D(37,6,9,10) -142.3506 estimate D2E/DX2 ! ! D80 D(37,6,9,15) 29.4795 estimate D2E/DX2 ! ! D81 D(38,6,9,10) -32.6699 estimate D2E/DX2 ! ! D82 D(38,6,9,15) 139.1602 estimate D2E/DX2 ! ! D83 D(5,7,8,10) -45.561 estimate D2E/DX2 ! ! D84 D(5,7,8,11) -173.5066 estimate D2E/DX2 ! ! D85 D(5,7,8,20) 71.2412 estimate D2E/DX2 ! ! D86 D(18,7,8,10) -163.2976 estimate D2E/DX2 ! ! D87 D(18,7,8,11) 68.7568 estimate D2E/DX2 ! ! D88 D(18,7,8,20) -46.4954 estimate D2E/DX2 ! ! D89 D(19,7,8,10) 81.5568 estimate D2E/DX2 ! ! D90 D(19,7,8,11) -46.3888 estimate D2E/DX2 ! ! D91 D(19,7,8,20) -161.641 estimate D2E/DX2 ! ! D92 D(7,8,10,9) 53.4779 estimate D2E/DX2 ! ! D93 D(7,8,10,13) -76.5491 estimate D2E/DX2 ! ! D94 D(7,8,10,21) 164.1745 estimate D2E/DX2 ! ! D95 D(11,8,10,9) 179.4765 estimate D2E/DX2 ! ! D96 D(11,8,10,13) 49.4495 estimate D2E/DX2 ! ! D97 D(11,8,10,21) -69.8269 estimate D2E/DX2 ! ! D98 D(20,8,10,9) -62.2295 estimate D2E/DX2 ! ! D99 D(20,8,10,13) 167.7435 estimate D2E/DX2 ! ! D100 D(20,8,10,21) 48.4671 estimate D2E/DX2 ! ! D101 D(7,8,11,12) 80.072 estimate D2E/DX2 ! ! D102 D(7,8,11,43) -38.9563 estimate D2E/DX2 ! ! D103 D(7,8,11,44) -157.6263 estimate D2E/DX2 ! ! D104 D(10,8,11,12) -49.1396 estimate D2E/DX2 ! ! D105 D(10,8,11,43) -168.1679 estimate D2E/DX2 ! ! D106 D(10,8,11,44) 73.1621 estimate D2E/DX2 ! ! D107 D(20,8,11,12) -166.7183 estimate D2E/DX2 ! ! D108 D(20,8,11,43) 74.2535 estimate D2E/DX2 ! ! D109 D(20,8,11,44) -44.4165 estimate D2E/DX2 ! ! D110 D(6,9,10,8) -131.7897 estimate D2E/DX2 ! ! D111 D(6,9,10,13) -4.2024 estimate D2E/DX2 ! ! D112 D(6,9,10,21) 109.7883 estimate D2E/DX2 ! ! D113 D(15,9,10,8) 56.3012 estimate D2E/DX2 ! ! D114 D(15,9,10,13) -176.1115 estimate D2E/DX2 ! ! D115 D(15,9,10,21) -62.1208 estimate D2E/DX2 ! ! D116 D(8,10,13,14) -51.3743 estimate D2E/DX2 ! ! D117 D(8,10,13,24) -173.7937 estimate D2E/DX2 ! ! D118 D(8,10,13,25) 69.3151 estimate D2E/DX2 ! ! D119 D(9,10,13,14) -179.3971 estimate D2E/DX2 ! ! D120 D(9,10,13,24) 58.1835 estimate D2E/DX2 ! ! D121 D(9,10,13,25) -58.7077 estimate D2E/DX2 ! ! D122 D(21,10,13,14) 70.9312 estimate D2E/DX2 ! ! D123 D(21,10,13,24) -51.4882 estimate D2E/DX2 ! ! D124 D(21,10,13,25) -168.3794 estimate D2E/DX2 ! ! D125 D(8,10,21,51) -44.5405 estimate D2E/DX2 ! ! D126 D(8,10,21,52) -163.1248 estimate D2E/DX2 ! ! D127 D(8,10,21,53) 78.3103 estimate D2E/DX2 ! ! D128 D(9,10,21,51) 73.5898 estimate D2E/DX2 ! ! D129 D(9,10,21,52) -44.9945 estimate D2E/DX2 ! ! D130 D(9,10,21,53) -163.5594 estimate D2E/DX2 ! ! D131 D(13,10,21,51) -166.0514 estimate D2E/DX2 ! ! D132 D(13,10,21,52) 75.3643 estimate D2E/DX2 ! ! D133 D(13,10,21,53) -43.2006 estimate D2E/DX2 ! ! D134 D(8,11,12,14) 51.3124 estimate D2E/DX2 ! ! D135 D(8,11,12,22) -69.007 estimate D2E/DX2 ! ! D136 D(8,11,12,23) 174.4222 estimate D2E/DX2 ! ! D137 D(43,11,12,14) 175.0587 estimate D2E/DX2 ! ! D138 D(43,11,12,22) 54.7393 estimate D2E/DX2 ! ! D139 D(43,11,12,23) -61.8315 estimate D2E/DX2 ! ! D140 D(44,11,12,14) -73.0414 estimate D2E/DX2 ! ! D141 D(44,11,12,22) 166.6392 estimate D2E/DX2 ! ! D142 D(44,11,12,23) 50.0684 estimate D2E/DX2 ! ! D143 D(8,11,43,45) -152.518 estimate D2E/DX2 ! ! D144 D(12,11,43,45) 85.6985 estimate D2E/DX2 ! ! D145 D(44,11,43,45) -29.3309 estimate D2E/DX2 ! ! D146 D(8,11,44,46) 130.1118 estimate D2E/DX2 ! ! D147 D(12,11,44,46) -106.6337 estimate D2E/DX2 ! ! D148 D(43,11,44,46) 6.1305 estimate D2E/DX2 ! ! D149 D(11,12,14,13) -53.3989 estimate D2E/DX2 ! ! D150 D(11,12,14,26) 70.9979 estimate D2E/DX2 ! ! D151 D(11,12,14,27) -173.8379 estimate D2E/DX2 ! ! D152 D(22,12,14,13) 68.4123 estimate D2E/DX2 ! ! D153 D(22,12,14,26) -167.191 estimate D2E/DX2 ! ! D154 D(22,12,14,27) -52.0267 estimate D2E/DX2 ! ! D155 D(23,12,14,13) -178.3381 estimate D2E/DX2 ! ! D156 D(23,12,14,26) -53.9414 estimate D2E/DX2 ! ! D157 D(23,12,14,27) 61.2229 estimate D2E/DX2 ! ! D158 D(10,13,14,12) 53.6 estimate D2E/DX2 ! ! D159 D(10,13,14,26) -70.5083 estimate D2E/DX2 ! ! D160 D(10,13,14,27) 174.0782 estimate D2E/DX2 ! ! D161 D(24,13,14,12) 177.3913 estimate D2E/DX2 ! ! D162 D(24,13,14,26) 53.2829 estimate D2E/DX2 ! ! D163 D(24,13,14,27) -62.1306 estimate D2E/DX2 ! ! D164 D(25,13,14,12) -68.7827 estimate D2E/DX2 ! ! D165 D(25,13,14,26) 167.1089 estimate D2E/DX2 ! ! D166 D(25,13,14,27) 51.6954 estimate D2E/DX2 ! ! D167 D(11,43,45,46) 48.164 estimate D2E/DX2 ! ! D168 D(11,43,45,47) -73.1097 estimate D2E/DX2 ! ! D169 D(11,43,45,48) 168.2841 estimate D2E/DX2 ! ! D170 D(11,44,46,45) 25.5012 estimate D2E/DX2 ! ! D171 D(11,44,46,49) 146.8262 estimate D2E/DX2 ! ! D172 D(11,44,46,50) -96.2105 estimate D2E/DX2 ! ! D173 D(43,45,46,44) -48.3834 estimate D2E/DX2 ! ! D174 D(43,45,46,49) -168.8913 estimate D2E/DX2 ! ! D175 D(43,45,46,50) 71.7356 estimate D2E/DX2 ! ! D176 D(47,45,46,44) 71.6114 estimate D2E/DX2 ! ! D177 D(47,45,46,49) -48.8965 estimate D2E/DX2 ! ! D178 D(47,45,46,50) -168.2696 estimate D2E/DX2 ! ! D179 D(48,45,46,44) -167.8591 estimate D2E/DX2 ! ! D180 D(48,45,46,49) 71.6331 estimate D2E/DX2 ! ! D181 D(48,45,46,50) -47.7401 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.786179 -0.645032 -0.433706 2 6 0 3.634460 0.585837 0.511985 3 6 0 2.463209 -1.282296 -0.025168 4 6 0 3.218652 -0.051021 1.858444 5 6 0 1.403881 -1.379366 -0.847103 6 6 0 2.625175 1.709416 0.093111 7 6 0 -0.025968 -1.406097 -0.398497 8 6 0 -0.841329 -0.052512 -0.539926 9 6 0 1.331022 1.412542 -0.700039 10 6 0 -0.068856 1.269033 -0.028526 11 6 0 -2.269376 -0.234421 0.137910 12 6 0 -2.169382 -0.081233 1.674386 13 6 0 -0.073379 1.342823 1.505335 14 6 0 -1.454675 1.184974 2.137749 15 8 0 1.374999 1.433198 -1.940257 16 1 0 4.608519 1.073526 0.652517 17 1 0 1.537028 -1.241180 -1.920447 18 1 0 -0.496587 -2.169842 -1.030015 19 1 0 -0.102670 -1.784237 0.623939 20 1 0 -0.994404 0.070535 -1.623048 21 6 0 -0.742309 2.579569 -0.548823 22 1 0 -1.620125 -0.933739 2.097200 23 1 0 -3.160174 -0.106140 2.147134 24 1 0 0.353518 2.292934 1.849047 25 1 0 0.558412 0.564816 1.919624 26 1 0 -2.075406 2.065048 1.942549 27 1 0 -1.339073 1.145272 3.228216 28 6 0 4.982761 -1.550613 -0.038566 29 1 0 4.965771 -1.895269 0.998900 30 1 0 5.931089 -1.017512 -0.175304 31 1 0 5.009630 -2.449283 -0.666711 32 6 0 4.037715 -0.274960 -1.902695 33 1 0 4.994943 0.250022 -2.006635 34 1 0 3.286473 0.369775 -2.346073 35 1 0 4.085752 -1.175096 -2.527240 36 6 0 2.417169 -1.300075 1.486565 37 1 0 3.187924 2.387279 -0.566915 38 1 0 2.379806 2.339796 0.953787 39 1 0 2.903750 -2.203825 1.870096 40 1 0 1.420670 -1.283992 1.924355 41 1 0 2.658714 0.635140 2.500174 42 1 0 4.106187 -0.340766 2.434708 43 16 0 -3.036713 -1.913864 -0.157979 44 16 0 -3.531454 0.977755 -0.513487 45 6 0 -4.756604 -1.393661 -0.027770 46 6 0 -4.883056 -0.168072 -0.898195 47 1 0 -5.007699 -1.183407 1.017076 48 1 0 -5.418266 -2.192714 -0.374916 49 1 0 -5.842119 0.330881 -0.727908 50 1 0 -4.833744 -0.426856 -1.961831 51 1 0 -1.000737 2.499904 -1.611549 52 1 0 -0.059175 3.434587 -0.453353 53 1 0 -1.639076 2.867491 -0.000693 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4886116 0.1473844 0.1395291 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2518.2993016375 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2518.2191965610 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 26462700. Iteration 1 A*A^-1 deviation from unit magnitude is 7.55D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.45D-15 for 2148 1711. Iteration 1 A^-1*A deviation from unit magnitude is 7.55D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 2.29D-15 for 2400 1576. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.86930167 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0067 ********************************************************************** 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) (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) (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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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 -- -88.87651 -88.87233 -19.13350 -10.28000 -10.26056 Alpha occ. eigenvalues -- -10.22290 -10.21965 -10.21492 -10.21432 -10.19931 Alpha occ. eigenvalues -- -10.19739 -10.19181 -10.18789 -10.18703 -10.18515 Alpha occ. eigenvalues -- -10.18151 -10.18108 -10.17913 -10.17703 -10.17684 Alpha occ. eigenvalues -- -10.17600 -10.17180 -10.16247 -7.93805 -7.93377 Alpha occ. eigenvalues -- -5.90310 -5.89964 -5.89896 -5.89527 -5.89255 Alpha occ. eigenvalues -- -5.88826 -1.02649 -0.86950 -0.86240 -0.83056 Alpha occ. eigenvalues -- -0.78809 -0.77639 -0.75941 -0.75497 -0.73738 Alpha occ. eigenvalues -- -0.73220 -0.70098 -0.67430 -0.67266 -0.65798 Alpha occ. eigenvalues -- -0.64670 -0.61896 -0.59897 -0.58956 -0.58362 Alpha occ. eigenvalues -- -0.55418 -0.52303 -0.50552 -0.50095 -0.48757 Alpha occ. eigenvalues -- -0.48222 -0.47418 -0.47198 -0.45733 -0.45533 Alpha occ. eigenvalues -- -0.44170 -0.43900 -0.43543 -0.43063 -0.42051 Alpha occ. eigenvalues -- -0.41387 -0.40469 -0.40048 -0.39921 -0.39344 Alpha occ. eigenvalues -- -0.38947 -0.38571 -0.37738 -0.37129 -0.36964 Alpha occ. eigenvalues -- -0.36373 -0.36114 -0.35484 -0.35043 -0.34501 Alpha occ. eigenvalues -- -0.33805 -0.33383 -0.33218 -0.32635 -0.32261 Alpha occ. eigenvalues -- -0.31930 -0.31409 -0.30416 -0.30220 -0.29283 Alpha occ. eigenvalues -- -0.28931 -0.23999 -0.23040 -0.22929 -0.22400 Alpha virt. eigenvalues -- -0.02442 0.00644 0.01653 0.04471 0.06374 Alpha virt. eigenvalues -- 0.07218 0.07474 0.08203 0.09999 0.10687 Alpha virt. eigenvalues -- 0.10894 0.11600 0.12137 0.12646 0.13430 Alpha virt. eigenvalues -- 0.13927 0.14172 0.14320 0.14744 0.15248 Alpha virt. eigenvalues -- 0.15523 0.15978 0.16599 0.17229 0.17703 Alpha virt. eigenvalues -- 0.18280 0.18524 0.18706 0.18838 0.19177 Alpha virt. eigenvalues -- 0.19641 0.20408 0.20919 0.21454 0.21676 Alpha virt. eigenvalues -- 0.22099 0.22270 0.22781 0.23681 0.23754 Alpha virt. eigenvalues -- 0.24214 0.24299 0.24680 0.24996 0.25969 Alpha virt. eigenvalues -- 0.26188 0.27078 0.27623 0.27894 0.28335 Alpha virt. eigenvalues -- 0.30068 0.31009 0.31535 0.32911 0.34184 Alpha virt. eigenvalues -- 0.35649 0.36958 0.37625 0.38210 0.39823 Alpha virt. eigenvalues -- 0.40345 0.41159 0.42250 0.43648 0.45738 Alpha virt. eigenvalues -- 0.46463 0.46879 0.49057 0.50110 0.50993 Alpha virt. eigenvalues -- 0.51495 0.52014 0.52852 0.53138 0.53350 Alpha virt. eigenvalues -- 0.55264 0.55720 0.56833 0.57706 0.58389 Alpha virt. eigenvalues -- 0.58717 0.59046 0.59939 0.61083 0.61431 Alpha virt. eigenvalues -- 0.61642 0.62996 0.63355 0.63735 0.65352 Alpha virt. eigenvalues -- 0.65665 0.66783 0.67206 0.67633 0.68138 Alpha virt. eigenvalues -- 0.69487 0.70651 0.70854 0.70998 0.72009 Alpha virt. eigenvalues -- 0.72755 0.73062 0.74567 0.75060 0.76511 Alpha virt. eigenvalues -- 0.76974 0.77596 0.78524 0.79559 0.80315 Alpha virt. eigenvalues -- 0.80694 0.81613 0.82522 0.82867 0.83386 Alpha virt. eigenvalues -- 0.83779 0.84585 0.84790 0.85131 0.85508 Alpha virt. eigenvalues -- 0.85818 0.86350 0.86884 0.87209 0.87553 Alpha virt. eigenvalues -- 0.88202 0.88362 0.88509 0.89395 0.89710 Alpha virt. eigenvalues -- 0.90409 0.90770 0.91300 0.91748 0.92106 Alpha virt. eigenvalues -- 0.92992 0.93725 0.93827 0.94139 0.94759 Alpha virt. eigenvalues -- 0.94961 0.95671 0.96379 0.96589 0.97715 Alpha virt. eigenvalues -- 0.98035 0.98374 0.99133 0.99585 1.00556 Alpha virt. eigenvalues -- 1.01444 1.02120 1.02619 1.03594 1.04423 Alpha virt. eigenvalues -- 1.04982 1.05451 1.05870 1.07833 1.09507 Alpha virt. eigenvalues -- 1.10626 1.11479 1.12955 1.14494 1.15098 Alpha virt. eigenvalues -- 1.18230 1.19947 1.20746 1.22239 1.22862 Alpha virt. eigenvalues -- 1.26458 1.27967 1.28748 1.29766 1.31642 Alpha virt. eigenvalues -- 1.32608 1.33710 1.36228 1.39582 1.41812 Alpha virt. eigenvalues -- 1.42182 1.42901 1.44759 1.44956 1.45447 Alpha virt. eigenvalues -- 1.46990 1.49555 1.51801 1.52729 1.53341 Alpha virt. eigenvalues -- 1.55258 1.55740 1.57701 1.58139 1.60168 Alpha virt. eigenvalues -- 1.61785 1.63256 1.63959 1.64638 1.66640 Alpha virt. eigenvalues -- 1.67807 1.68848 1.70031 1.71586 1.73642 Alpha virt. eigenvalues -- 1.74006 1.74155 1.75735 1.76428 1.76995 Alpha virt. eigenvalues -- 1.78337 1.78616 1.80687 1.81242 1.81803 Alpha virt. eigenvalues -- 1.82623 1.83736 1.84210 1.84586 1.85356 Alpha virt. eigenvalues -- 1.86566 1.87679 1.87874 1.88526 1.90013 Alpha virt. eigenvalues -- 1.90371 1.90782 1.91969 1.92855 1.93422 Alpha virt. eigenvalues -- 1.94482 1.94546 1.96106 1.97501 1.98322 Alpha virt. eigenvalues -- 1.98878 2.00098 2.00370 2.00831 2.02390 Alpha virt. eigenvalues -- 2.03602 2.04610 2.04931 2.05430 2.06040 Alpha virt. eigenvalues -- 2.06376 2.07268 2.07553 2.08470 2.09211 Alpha virt. eigenvalues -- 2.09946 2.11332 2.11714 2.12813 2.13184 Alpha virt. eigenvalues -- 2.13902 2.14714 2.14764 2.16202 2.16564 Alpha virt. eigenvalues -- 2.17842 2.18889 2.19557 2.19932 2.20654 Alpha virt. eigenvalues -- 2.21443 2.22225 2.23681 2.24399 2.24611 Alpha virt. eigenvalues -- 2.25173 2.25742 2.28848 2.29330 2.29687 Alpha virt. eigenvalues -- 2.30272 2.31315 2.32167 2.33989 2.34419 Alpha virt. eigenvalues -- 2.35388 2.37048 2.38171 2.38737 2.39845 Alpha virt. eigenvalues -- 2.40309 2.41181 2.41643 2.42769 2.43041 Alpha virt. eigenvalues -- 2.44891 2.45846 2.46710 2.47906 2.48435 Alpha virt. eigenvalues -- 2.50092 2.50519 2.51085 2.51700 2.53269 Alpha virt. eigenvalues -- 2.53388 2.54850 2.55256 2.57075 2.57475 Alpha virt. eigenvalues -- 2.58647 2.59697 2.60716 2.63225 2.64106 Alpha virt. eigenvalues -- 2.65017 2.65668 2.66848 2.67568 2.68987 Alpha virt. eigenvalues -- 2.68997 2.69364 2.70383 2.71889 2.71933 Alpha virt. eigenvalues -- 2.73296 2.74615 2.75163 2.75947 2.76566 Alpha virt. eigenvalues -- 2.77522 2.78686 2.79457 2.80472 2.81126 Alpha virt. eigenvalues -- 2.81463 2.82691 2.83947 2.84287 2.85172 Alpha virt. eigenvalues -- 2.85357 2.87404 2.87806 2.87962 2.88900 Alpha virt. eigenvalues -- 2.90325 2.91312 2.91688 2.92164 2.92405 Alpha virt. eigenvalues -- 2.93378 2.94885 2.96096 2.98876 3.01598 Alpha virt. eigenvalues -- 3.03028 3.04759 3.06239 3.08233 3.13374 Alpha virt. eigenvalues -- 3.20551 3.22405 3.23138 3.24952 3.25922 Alpha virt. eigenvalues -- 3.27815 3.29970 3.32035 3.34419 3.35230 Alpha virt. eigenvalues -- 3.37160 3.37380 3.39530 3.42763 3.43405 Alpha virt. eigenvalues -- 3.43611 3.44346 3.45941 3.46346 3.46898 Alpha virt. eigenvalues -- 3.47198 3.48770 3.49738 3.50310 3.51362 Alpha virt. eigenvalues -- 3.52295 3.55172 3.55390 3.58311 3.59923 Alpha virt. eigenvalues -- 3.94495 4.01304 4.13232 4.18862 4.27323 Alpha virt. eigenvalues -- 4.35489 4.36478 4.39131 4.45673 4.46256 Alpha virt. eigenvalues -- 4.52751 4.55597 4.57478 4.58158 4.62819 Alpha virt. eigenvalues -- 4.65579 4.71006 4.73828 4.76213 4.81034 Alpha virt. eigenvalues -- 4.85127 4.89706 4.93861 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.005305 2 C -0.051401 3 C 0.114942 4 C -0.198656 5 C -0.163609 6 C -0.251496 7 C -0.238550 8 C -0.030825 9 C 0.444404 10 C -0.014118 11 C -0.298419 12 C -0.149619 13 C -0.187586 14 C -0.202214 15 O -0.509521 16 H 0.093200 17 H 0.096975 18 H 0.126984 19 H 0.108442 20 H 0.118171 21 C -0.321111 22 H 0.114369 23 H 0.111482 24 H 0.100751 25 H 0.103350 26 H 0.108468 27 H 0.102520 28 C -0.315608 29 H 0.101687 30 H 0.101541 31 H 0.108876 32 C -0.340420 33 H 0.096797 34 H 0.131144 35 H 0.097623 36 C -0.230791 37 H 0.121815 38 H 0.115750 39 H 0.112079 40 H 0.106000 41 H 0.099253 42 H 0.099560 43 S 0.087296 44 S 0.081491 45 C -0.339736 46 C -0.339817 47 H 0.154089 48 H 0.160674 49 H 0.152524 50 H 0.154187 51 H 0.126561 52 H 0.105799 53 H 0.119389 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.005305 2 C 0.041799 3 C 0.114942 4 C 0.000157 5 C -0.066634 6 C -0.013931 7 C -0.003124 8 C 0.087346 9 C 0.444404 10 C -0.014118 11 C -0.298419 12 C 0.076232 13 C 0.016515 14 C 0.008774 15 O -0.509521 21 C 0.030638 28 C -0.003504 32 C -0.014857 36 C -0.012712 43 S 0.087296 44 S 0.081491 45 C -0.024973 46 C -0.033106 Electronic spatial extent (au): = 8474.5658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7646 Y= -0.1235 Z= 4.0198 Tot= 4.0937 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.6127 YY= -158.6492 ZZ= -158.8820 XY= 4.7291 XZ= 5.0357 YZ= 4.8351 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.7686 YY= -8.2679 ZZ= -8.5007 XY= 4.7291 XZ= 5.0357 YZ= 4.8351 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -101.7585 YYY= 20.8415 ZZZ= 14.0270 XYY= 9.2331 XXY= -26.3433 XXZ= -0.8158 XZZ= -11.3995 YZZ= -9.6644 YYZ= 6.0986 XYZ= 2.3945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7453.6592 YYYY= -1865.8548 ZZZZ= -1383.1764 XXXY= 213.8112 XXXZ= 89.1037 YYYX= 30.2199 YYYZ= 3.1957 ZZZX= 13.3581 ZZZY= 16.7374 XXYY= -1691.0869 XXZZ= -1611.2718 YYZZ= -553.3253 XXYZ= 3.2697 YYXZ= 13.1316 ZZXY= -15.6314 N-N= 2.518219196561D+03 E-N=-8.911202264430D+03 KE= 1.640882056776D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004679666 -0.003071833 0.002727358 2 6 0.009078538 0.009898346 0.012376036 3 6 -0.005613886 -0.006043986 -0.018426127 4 6 0.004341639 0.004024036 0.014360506 5 6 0.013348916 0.001139130 0.002940525 6 6 0.009146996 -0.018415768 -0.003645918 7 6 -0.008066401 0.005184870 -0.000271838 8 6 -0.006649790 -0.008472892 -0.001569476 9 6 -0.018070744 -0.017955219 -0.004905724 10 6 0.001482971 0.002918026 -0.010060652 11 6 0.002702268 0.007404187 0.008183812 12 6 0.003063059 0.006368361 0.007430852 13 6 0.000217492 0.001439547 0.007533116 14 6 0.004898351 0.000852450 -0.002331366 15 8 0.006605510 0.023348782 0.008972471 16 1 0.001977270 -0.002531538 -0.003611552 17 1 0.000986905 0.001095608 0.003380599 18 1 0.004116369 0.005393623 -0.007409037 19 1 0.001586175 -0.000068627 0.000559192 20 1 0.003968776 0.003953599 0.001915783 21 6 0.001919657 -0.005940791 -0.007992197 22 1 -0.002148660 -0.003675375 -0.002065417 23 1 -0.003208064 -0.004408608 -0.002121530 24 1 -0.000674739 -0.002549170 -0.000631822 25 1 -0.003973947 -0.000751004 0.004492116 26 1 -0.000013428 -0.001156073 -0.001764490 27 1 -0.000376211 -0.000542905 -0.000529956 28 6 0.003219094 0.003140839 0.007232953 29 1 0.000800829 0.000652571 -0.001320533 30 1 -0.000118679 -0.000418331 -0.000809501 31 1 0.002368324 -0.000257486 -0.002135571 32 6 -0.002641270 -0.002047567 -0.007295787 33 1 -0.001460997 0.002536687 0.002099891 34 1 0.002745881 0.004340896 -0.003042464 35 1 -0.000287225 0.000618963 0.001973849 36 6 -0.006072629 0.002149167 -0.001158821 37 1 -0.003855418 0.000843864 -0.004245462 38 1 -0.005129915 0.004194040 0.003308045 39 1 -0.000941686 0.000518082 -0.000517739 40 1 -0.002625668 -0.001215698 -0.004144502 41 1 0.000332433 -0.001923969 -0.001027417 42 1 0.002310204 -0.001422509 -0.001056389 43 16 -0.015765113 -0.012194539 0.011016634 44 16 0.014685966 -0.006262348 0.000016036 45 6 0.002785568 0.006863429 -0.001655561 46 6 -0.000987145 -0.002058027 -0.013878145 47 1 0.001480545 -0.000690354 -0.001295348 48 1 -0.002500039 -0.002365867 0.002861468 49 1 0.003648182 -0.000081668 0.001435046 50 1 -0.001729603 0.002090281 0.001227901 51 1 0.000049569 0.002161611 0.003063762 52 1 -0.002725514 0.000936878 0.002117569 53 1 -0.003551053 0.002454280 -0.000305177 ------------------------------------------------------------------- Cartesian Forces: Max 0.023348782 RMS 0.005890127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025598930 RMS 0.003429297 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00249 0.00295 0.00313 Eigenvalues --- 0.00385 0.00436 0.00459 0.00486 0.00599 Eigenvalues --- 0.00946 0.00956 0.01254 0.01400 0.01665 Eigenvalues --- 0.01753 0.02038 0.02284 0.02669 0.03046 Eigenvalues --- 0.03220 0.03489 0.03720 0.03801 0.03865 Eigenvalues --- 0.04127 0.04159 0.04194 0.04268 0.04593 Eigenvalues --- 0.04706 0.04804 0.04892 0.04945 0.05010 Eigenvalues --- 0.05021 0.05050 0.05059 0.05076 0.05346 Eigenvalues --- 0.05403 0.05422 0.05429 0.05462 0.05505 Eigenvalues --- 0.05696 0.05890 0.05966 0.06144 0.06337 Eigenvalues --- 0.06406 0.06699 0.07006 0.07179 0.07535 Eigenvalues --- 0.07690 0.07905 0.08113 0.08400 0.08557 Eigenvalues --- 0.08632 0.08679 0.09399 0.09742 0.09754 Eigenvalues --- 0.10053 0.10112 0.10565 0.10776 0.10825 Eigenvalues --- 0.11051 0.11111 0.11672 0.11961 0.12389 Eigenvalues --- 0.12652 0.13570 0.14548 0.14997 0.15793 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16155 Eigenvalues --- 0.18149 0.18616 0.19469 0.20260 0.20737 Eigenvalues --- 0.20780 0.21518 0.21750 0.23616 0.23809 Eigenvalues --- 0.24358 0.24466 0.24706 0.24761 0.25501 Eigenvalues --- 0.25625 0.26073 0.26487 0.26565 0.26606 Eigenvalues --- 0.27299 0.27384 0.27500 0.28506 0.28682 Eigenvalues --- 0.28908 0.28910 0.29009 0.30104 0.30271 Eigenvalues --- 0.31865 0.33591 0.33596 0.33822 0.33841 Eigenvalues --- 0.33865 0.33895 0.33983 0.33999 0.34006 Eigenvalues --- 0.34032 0.34042 0.34053 0.34057 0.34062 Eigenvalues --- 0.34077 0.34154 0.34159 0.34245 0.34276 Eigenvalues --- 0.34297 0.34307 0.34357 0.34389 0.34428 Eigenvalues --- 0.34489 0.34771 0.34843 0.34981 0.35429 Eigenvalues --- 0.35459 0.54054 0.86587 RFO step: Lambda=-2.32652904D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08264893 RMS(Int)= 0.00146632 Iteration 2 RMS(Cart)= 0.00321265 RMS(Int)= 0.00038599 Iteration 3 RMS(Cart)= 0.00000471 RMS(Int)= 0.00038599 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94724 0.00092 0.00000 0.00453 0.00432 2.95156 R2 2.88037 0.00075 0.00000 0.00451 0.00477 2.88513 R3 2.93244 -0.00091 0.00000 -0.00306 -0.00306 2.92938 R4 2.90192 -0.00282 0.00000 -0.00904 -0.00904 2.89288 R5 2.92232 0.00380 0.00000 0.01638 0.01650 2.93882 R6 2.96184 -0.00314 0.00000 -0.00921 -0.00905 2.95279 R7 2.07559 -0.00079 0.00000 -0.00218 -0.00218 2.07341 R8 2.54038 -0.00599 0.00000 -0.00838 -0.00873 2.53165 R9 2.85828 0.00242 0.00000 0.00546 0.00527 2.86355 R10 2.89122 0.01554 0.00000 0.05257 0.05243 2.94365 R11 2.06678 -0.00078 0.00000 -0.00213 -0.00213 2.06466 R12 2.07332 -0.00147 0.00000 -0.00404 -0.00404 2.06928 R13 2.83234 0.00059 0.00000 0.00379 0.00404 2.83638 R14 2.06049 -0.00244 0.00000 -0.00657 -0.00657 2.05392 R15 2.92270 -0.00098 0.00000 -0.00747 -0.00720 2.91549 R16 2.08026 -0.00288 0.00000 -0.00802 -0.00802 2.07224 R17 2.06867 -0.00044 0.00000 -0.00120 -0.00120 2.06746 R18 2.99807 -0.01027 0.00000 -0.04131 -0.04134 2.95673 R19 2.07320 0.00019 0.00000 0.00053 0.00053 2.07373 R20 2.06512 -0.00004 0.00000 -0.00012 -0.00012 2.06501 R21 3.04986 -0.01188 0.00000 -0.05877 -0.05866 2.99120 R22 3.00690 -0.01532 0.00000 -0.05864 -0.05879 2.94811 R23 2.08018 -0.00465 0.00000 -0.01294 -0.01294 2.06724 R24 2.94651 -0.00244 0.00000 -0.01091 -0.01126 2.93524 R25 2.34547 -0.02560 0.00000 -0.02879 -0.02879 2.31668 R26 2.90194 0.00210 0.00000 0.00607 0.00621 2.90815 R27 2.95291 -0.00117 0.00000 -0.00403 -0.00403 2.94888 R28 2.92403 -0.00106 0.00000 -0.00258 -0.00272 2.92131 R29 3.53378 0.00399 0.00000 0.01104 0.01151 3.54529 R30 3.52855 0.00916 0.00000 0.03544 0.03581 3.56436 R31 2.88379 0.00252 0.00000 0.01097 0.01105 2.89484 R32 2.07631 -0.00076 0.00000 -0.00211 -0.00211 2.07420 R33 2.07507 -0.00267 0.00000 -0.00736 -0.00736 2.06771 R34 2.88630 0.00336 0.00000 0.01162 0.01177 2.89807 R35 2.07275 -0.00064 0.00000 -0.00177 -0.00177 2.07099 R36 2.04936 0.00582 0.00000 0.01540 0.01540 2.06477 R37 2.06831 0.00116 0.00000 0.00318 0.00318 2.07149 R38 2.07359 -0.00080 0.00000 -0.00221 -0.00221 2.07138 R39 2.07226 -0.00357 0.00000 -0.00982 -0.00982 2.06244 R40 2.07598 -0.00146 0.00000 -0.00405 -0.00405 2.07194 R41 2.05931 0.00085 0.00000 0.00229 0.00229 2.06160 R42 2.06613 -0.00019 0.00000 -0.00051 -0.00051 2.06562 R43 2.07201 -0.00029 0.00000 -0.00081 -0.00081 2.07120 R44 2.07259 -0.00172 0.00000 -0.00473 -0.00473 2.06785 R45 2.07241 -0.00086 0.00000 -0.00236 -0.00236 2.07005 R46 2.04984 0.00359 0.00000 0.00951 0.00951 2.05934 R47 2.07234 -0.00026 0.00000 -0.00072 -0.00072 2.07162 R48 2.07063 0.00046 0.00000 0.00126 0.00126 2.07189 R49 2.05705 0.00121 0.00000 0.00324 0.00324 2.06029 R50 3.40444 0.00983 0.00000 0.03469 0.03442 3.43886 R51 3.42648 0.00628 0.00000 0.02702 0.02673 3.45321 R52 2.85073 0.00740 0.00000 0.02562 0.02527 2.87600 R53 2.06919 -0.00038 0.00000 -0.00105 -0.00105 2.06815 R54 2.06732 -0.00014 0.00000 -0.00038 -0.00038 2.06695 R55 2.06815 0.00063 0.00000 0.00173 0.00173 2.06988 R56 2.07072 -0.00143 0.00000 -0.00392 -0.00392 2.06679 A1 1.65390 0.00460 0.00000 0.02136 0.02113 1.67503 A2 1.96187 -0.00541 0.00000 -0.03418 -0.03404 1.92783 A3 1.98864 -0.00075 0.00000 -0.00140 -0.00126 1.98738 A4 1.93591 0.00157 0.00000 0.02409 0.02465 1.96056 A5 2.09362 -0.00723 0.00000 -0.05182 -0.05183 2.04179 A6 1.83166 0.00614 0.00000 0.03579 0.03595 1.86761 A7 1.80194 0.00012 0.00000 -0.00885 -0.00871 1.79323 A8 2.05596 -0.00776 0.00000 -0.05013 -0.05033 2.00564 A9 1.91956 0.00268 0.00000 0.01357 0.01336 1.93292 A10 1.93347 0.00502 0.00000 0.02790 0.02764 1.96111 A11 1.88589 0.00068 0.00000 0.03298 0.03266 1.91856 A12 1.86186 -0.00009 0.00000 -0.00779 -0.00864 1.85322 A13 2.15349 0.00037 0.00000 0.00475 0.00508 2.15856 A14 1.87467 -0.00295 0.00000 -0.01607 -0.01600 1.85868 A15 2.19723 0.00268 0.00000 0.01198 0.01154 2.20876 A16 1.83945 -0.00413 0.00000 -0.01153 -0.01149 1.82796 A17 1.97161 0.00031 0.00000 -0.01484 -0.01491 1.95670 A18 1.92683 0.00006 0.00000 -0.00229 -0.00232 1.92451 A19 1.96775 0.00053 0.00000 -0.00174 -0.00217 1.96558 A20 1.91329 0.00401 0.00000 0.02802 0.02808 1.94137 A21 1.84591 -0.00052 0.00000 0.00392 0.00382 1.84972 A22 2.17735 0.00333 0.00000 0.01871 0.01879 2.19614 A23 2.09036 -0.00454 0.00000 -0.02357 -0.02382 2.06653 A24 1.99697 0.00147 0.00000 0.00914 0.00901 2.00598 A25 2.13919 -0.00058 0.00000 -0.01441 -0.01495 2.12424 A26 1.84677 0.00378 0.00000 0.03750 0.03820 1.88497 A27 1.92520 -0.00552 0.00000 -0.04612 -0.04697 1.87823 A28 1.81159 -0.00267 0.00000 -0.00566 -0.00602 1.80557 A29 1.90305 0.00315 0.00000 0.00540 0.00432 1.90737 A30 1.80430 0.00283 0.00000 0.03946 0.04005 1.84435 A31 2.03576 -0.00819 0.00000 -0.05085 -0.05145 1.98431 A32 1.82281 0.01028 0.00000 0.07923 0.07844 1.90125 A33 1.93174 0.00175 0.00000 0.00564 0.00513 1.93688 A34 1.89882 -0.00565 0.00000 -0.03730 -0.03588 1.86294 A35 1.92043 0.00280 0.00000 0.00291 0.00260 1.92303 A36 1.84166 -0.00021 0.00000 0.00816 0.00714 1.84880 A37 2.00909 0.00434 0.00000 0.00032 0.00005 2.00913 A38 1.90258 -0.00582 0.00000 -0.01603 -0.01544 1.88714 A39 1.82818 0.00321 0.00000 0.04139 0.04109 1.86927 A40 1.96946 0.00115 0.00000 -0.00526 -0.00597 1.96349 A41 1.86169 -0.00309 0.00000 -0.01334 -0.01312 1.84857 A42 1.88298 0.00031 0.00000 -0.00343 -0.00333 1.87965 A43 2.15083 0.00196 0.00000 0.00156 0.00056 2.15139 A44 2.07098 0.00204 0.00000 0.00562 0.00401 2.07500 A45 2.05294 -0.00439 0.00000 -0.01846 -0.01960 2.03334 A46 1.94832 -0.00032 0.00000 -0.02456 -0.02462 1.92370 A47 1.93311 0.00283 0.00000 0.01039 0.01058 1.94369 A48 1.95515 -0.00495 0.00000 -0.02566 -0.02583 1.92933 A49 2.01351 -0.00252 0.00000 -0.00513 -0.00570 2.00781 A50 1.73792 0.00177 0.00000 0.01785 0.01781 1.75572 A51 1.86608 0.00281 0.00000 0.02831 0.02834 1.89442 A52 1.93231 0.00315 0.00000 0.00119 0.00156 1.93387 A53 1.98618 -0.00937 0.00000 -0.06501 -0.06502 1.92116 A54 1.96469 -0.00293 0.00000 -0.02350 -0.02346 1.94123 A55 1.84684 0.00412 0.00000 0.04336 0.04283 1.88967 A56 1.90268 -0.00056 0.00000 0.01964 0.01876 1.92143 A57 1.82397 0.00622 0.00000 0.03173 0.03022 1.85420 A58 1.99755 -0.00300 0.00000 -0.01239 -0.01273 1.98482 A59 1.91517 -0.00149 0.00000 -0.02128 -0.02113 1.89404 A60 1.94652 -0.00288 0.00000 -0.02848 -0.02817 1.91835 A61 1.86797 0.00321 0.00000 0.02511 0.02496 1.89294 A62 1.88670 0.00413 0.00000 0.02927 0.02903 1.91574 A63 1.84189 0.00058 0.00000 0.01216 0.01110 1.85299 A64 1.99465 -0.00407 0.00000 -0.02424 -0.02434 1.97031 A65 1.93208 -0.00035 0.00000 -0.01169 -0.01158 1.92050 A66 1.92345 0.00003 0.00000 -0.00056 -0.00037 1.92308 A67 1.88783 0.00225 0.00000 0.01566 0.01536 1.90320 A68 1.86977 0.00284 0.00000 0.01923 0.01916 1.88894 A69 1.84936 -0.00032 0.00000 0.00479 0.00452 1.85388 A70 1.96447 -0.00217 0.00000 -0.01175 -0.01176 1.95270 A71 1.92561 -0.00033 0.00000 -0.00490 -0.00494 1.92067 A72 1.89765 0.00105 0.00000 0.00434 0.00437 1.90202 A73 1.93473 0.00110 0.00000 0.00219 0.00204 1.93677 A74 1.89646 0.00037 0.00000 0.00426 0.00432 1.90079 A75 1.84012 0.00015 0.00000 0.00739 0.00738 1.84750 A76 1.94263 -0.00008 0.00000 -0.00094 -0.00098 1.94165 A77 1.93458 -0.00336 0.00000 -0.01688 -0.01696 1.91762 A78 1.99190 -0.00415 0.00000 -0.02358 -0.02371 1.96819 A79 1.86221 0.00209 0.00000 0.01326 0.01326 1.87548 A80 1.88885 0.00198 0.00000 0.00832 0.00824 1.89709 A81 1.83628 0.00418 0.00000 0.02368 0.02351 1.85979 A82 1.99720 -0.00141 0.00000 -0.00624 -0.00628 1.99093 A83 1.92990 0.00020 0.00000 0.00172 0.00171 1.93161 A84 1.92968 -0.00333 0.00000 -0.02020 -0.02027 1.90941 A85 1.85984 0.00126 0.00000 0.01053 0.01054 1.87039 A86 1.86037 0.00251 0.00000 0.01271 0.01263 1.87299 A87 1.88155 0.00112 0.00000 0.00328 0.00324 1.88478 A88 1.92730 -0.00315 0.00000 -0.01918 -0.01936 1.90794 A89 2.00513 -0.00538 0.00000 -0.02781 -0.02794 1.97719 A90 1.93281 -0.00004 0.00000 0.00029 0.00029 1.93310 A91 1.85587 0.00459 0.00000 0.02430 0.02402 1.87989 A92 1.87624 0.00112 0.00000 0.00307 0.00302 1.87926 A93 1.86025 0.00356 0.00000 0.02296 0.02300 1.88325 A94 1.78994 0.00174 0.00000 0.00823 0.00809 1.79803 A95 1.92412 0.00022 0.00000 0.00037 0.00037 1.92449 A96 2.01491 -0.00430 0.00000 -0.03484 -0.03490 1.98001 A97 1.93440 -0.00028 0.00000 0.00620 0.00627 1.94068 A98 1.94953 0.00272 0.00000 0.02290 0.02293 1.97246 A99 1.85244 -0.00003 0.00000 -0.00173 -0.00212 1.85032 A100 1.69207 -0.00740 0.00000 -0.04018 -0.03939 1.65268 A101 1.73920 -0.00298 0.00000 -0.01788 -0.01712 1.72208 A102 1.84722 0.00508 0.00000 0.02644 0.02600 1.87321 A103 1.92126 -0.00008 0.00000 0.00618 0.00623 1.92749 A104 1.92150 -0.00456 0.00000 -0.03422 -0.03395 1.88756 A105 1.95558 -0.00213 0.00000 -0.01360 -0.01335 1.94223 A106 1.93865 0.00009 0.00000 0.00610 0.00615 1.94480 A107 1.88006 0.00145 0.00000 0.00811 0.00806 1.88812 A108 1.90551 -0.00201 0.00000 -0.00967 -0.00997 1.89554 A109 1.90934 -0.00192 0.00000 -0.01782 -0.01752 1.89181 A110 1.89826 0.00246 0.00000 0.01247 0.01234 1.91059 A111 1.93272 0.00410 0.00000 0.01968 0.01969 1.95241 A112 1.94382 -0.00346 0.00000 -0.01721 -0.01708 1.92674 A113 1.87354 0.00086 0.00000 0.01261 0.01266 1.88620 D1 0.82540 0.00246 0.00000 0.01305 0.01316 0.83856 D2 -1.31120 0.00068 0.00000 0.01478 0.01425 -1.29695 D3 2.83444 0.00446 0.00000 0.05222 0.05213 2.88658 D4 -1.18093 -0.00004 0.00000 -0.01473 -0.01447 -1.19539 D5 2.96566 -0.00182 0.00000 -0.01301 -0.01338 2.95229 D6 0.82812 0.00196 0.00000 0.02443 0.02451 0.85262 D7 3.02132 -0.00354 0.00000 -0.03535 -0.03534 2.98598 D8 0.88473 -0.00532 0.00000 -0.03363 -0.03425 0.85048 D9 -1.25282 -0.00154 0.00000 0.00382 0.00363 -1.24918 D10 1.94660 -0.00018 0.00000 -0.00344 -0.00395 1.94265 D11 -0.85421 -0.00095 0.00000 -0.00725 -0.00754 -0.86175 D12 -2.30872 -0.00358 0.00000 -0.02453 -0.02442 -2.33314 D13 1.17367 -0.00435 0.00000 -0.02834 -0.02802 1.14565 D14 -0.16869 0.00064 0.00000 0.00596 0.00556 -0.16313 D15 -2.96949 -0.00013 0.00000 0.00215 0.00197 -2.96752 D16 0.95563 0.00158 0.00000 0.01245 0.01231 0.96794 D17 -1.14447 0.00078 0.00000 0.00181 0.00172 -1.14275 D18 3.05624 0.00138 0.00000 0.00957 0.00947 3.06571 D19 -0.87169 -0.00202 0.00000 -0.00852 -0.00796 -0.87965 D20 -2.97179 -0.00282 0.00000 -0.01915 -0.01855 -2.99034 D21 1.22892 -0.00222 0.00000 -0.01139 -0.01080 1.21812 D22 3.12609 0.00156 0.00000 0.01443 0.01394 3.14002 D23 1.02599 0.00076 0.00000 0.00380 0.00334 1.02933 D24 -1.05649 0.00136 0.00000 0.01156 0.01110 -1.04539 D25 1.11496 -0.00095 0.00000 0.00019 0.00026 1.11522 D26 -0.98356 -0.00080 0.00000 0.00241 0.00234 -0.98122 D27 -3.09201 -0.00159 0.00000 -0.00806 -0.00803 -3.10004 D28 3.05477 -0.00038 0.00000 -0.00831 -0.00799 3.04678 D29 0.95625 -0.00024 0.00000 -0.00609 -0.00591 0.95034 D30 -1.15220 -0.00103 0.00000 -0.01657 -0.01628 -1.16848 D31 -1.03842 0.00195 0.00000 0.01857 0.01836 -1.02006 D32 -3.13695 0.00209 0.00000 0.02080 0.02044 -3.11651 D33 1.03779 0.00130 0.00000 0.01032 0.01007 1.04786 D34 -0.54702 0.00111 0.00000 0.00003 0.00013 -0.54689 D35 -2.70279 0.00312 0.00000 0.01922 0.01929 -2.68349 D36 1.51763 0.00353 0.00000 0.02545 0.02559 1.54322 D37 1.66945 -0.00535 0.00000 -0.05055 -0.05105 1.61840 D38 -0.48632 -0.00334 0.00000 -0.03136 -0.03189 -0.51821 D39 -2.54909 -0.00293 0.00000 -0.02513 -0.02559 -2.57468 D40 -2.58007 -0.00228 0.00000 -0.02514 -0.02500 -2.60507 D41 1.54735 -0.00027 0.00000 -0.00595 -0.00584 1.54151 D42 -0.51543 0.00014 0.00000 0.00028 0.00046 -0.51497 D43 0.55888 0.00099 0.00000 0.03742 0.03607 0.59495 D44 -1.50686 0.00170 0.00000 0.02178 0.02089 -1.48597 D45 2.83596 -0.00102 0.00000 -0.02222 -0.02237 2.81360 D46 -1.50921 0.00236 0.00000 0.06278 0.06198 -1.44724 D47 2.70824 0.00307 0.00000 0.04714 0.04679 2.75503 D48 0.76788 0.00035 0.00000 0.00314 0.00354 0.77141 D49 2.72552 -0.00108 0.00000 0.01301 0.01245 2.73798 D50 0.65979 -0.00038 0.00000 -0.00264 -0.00273 0.65706 D51 -1.28058 -0.00309 0.00000 -0.04664 -0.04598 -1.32656 D52 -2.64152 -0.00248 0.00000 -0.04491 -0.04474 -2.68626 D53 0.28269 -0.00090 0.00000 -0.01929 -0.01956 0.26313 D54 0.09546 -0.00278 0.00000 -0.04617 -0.04609 0.04937 D55 3.01967 -0.00120 0.00000 -0.02055 -0.02091 2.99876 D56 0.54608 -0.00052 0.00000 -0.00374 -0.00354 0.54253 D57 -1.51456 -0.00123 0.00000 -0.01550 -0.01538 -1.52994 D58 2.67014 0.00167 0.00000 0.01101 0.01085 2.68099 D59 -2.24382 -0.00069 0.00000 -0.00566 -0.00541 -2.24923 D60 1.97872 -0.00140 0.00000 -0.01742 -0.01725 1.96147 D61 -0.11976 0.00150 0.00000 0.00909 0.00898 -0.11078 D62 0.01570 -0.00066 0.00000 0.00122 0.00103 0.01673 D63 2.06905 0.00041 0.00000 0.00894 0.00884 2.07789 D64 -2.15236 0.00194 0.00000 0.02559 0.02558 -2.12677 D65 2.17392 -0.00279 0.00000 -0.02622 -0.02637 2.14755 D66 -2.05591 -0.00172 0.00000 -0.01850 -0.01857 -2.07448 D67 0.00586 -0.00019 0.00000 -0.00185 -0.00182 0.00404 D68 -2.05801 -0.00048 0.00000 -0.00395 -0.00404 -2.06205 D69 -0.00466 0.00060 0.00000 0.00377 0.00377 -0.00089 D70 2.05711 0.00213 0.00000 0.02042 0.02051 2.07763 D71 1.76577 0.00136 0.00000 0.00119 0.00165 1.76742 D72 -2.42144 -0.00310 0.00000 -0.01811 -0.01941 -2.44085 D73 -0.44727 0.00277 0.00000 0.03504 0.03530 -0.41197 D74 -1.16874 0.00054 0.00000 -0.01948 -0.01906 -1.18780 D75 0.92723 -0.00393 0.00000 -0.03878 -0.04012 0.88712 D76 2.90140 0.00195 0.00000 0.01436 0.01460 2.91599 D77 1.71608 -0.00112 0.00000 -0.01260 -0.01301 1.70307 D78 -1.56810 -0.00479 0.00000 -0.10905 -0.10977 -1.67787 D79 -2.48449 0.00128 0.00000 0.02381 0.02352 -2.46096 D80 0.51451 -0.00239 0.00000 -0.07264 -0.07324 0.44128 D81 -0.57020 0.00446 0.00000 0.06772 0.06764 -0.50256 D82 2.42880 0.00079 0.00000 -0.02873 -0.02912 2.39969 D83 -0.79519 0.00135 0.00000 0.00703 0.00652 -0.78867 D84 -3.02826 0.00131 0.00000 0.02778 0.02762 -3.00064 D85 1.24339 0.00198 0.00000 0.01809 0.01794 1.26133 D86 -2.85008 -0.00242 0.00000 -0.03464 -0.03528 -2.88537 D87 1.20003 -0.00245 0.00000 -0.01389 -0.01418 1.18585 D88 -0.81150 -0.00179 0.00000 -0.02358 -0.02387 -0.83536 D89 1.42344 -0.00052 0.00000 -0.02501 -0.02531 1.39812 D90 -0.80964 -0.00056 0.00000 -0.00426 -0.00421 -0.81385 D91 -2.82117 0.00011 0.00000 -0.01395 -0.01389 -2.83506 D92 0.93337 0.00351 0.00000 0.04805 0.04711 0.98048 D93 -1.33603 0.00483 0.00000 0.06667 0.06621 -1.26982 D94 2.86539 0.00263 0.00000 0.04079 0.04055 2.90594 D95 3.13246 0.00011 0.00000 0.02122 0.02051 -3.13022 D96 0.86306 0.00144 0.00000 0.03984 0.03961 0.90267 D97 -1.21871 -0.00076 0.00000 0.01396 0.01395 -1.20476 D98 -1.08611 -0.00083 0.00000 0.00552 0.00495 -1.08116 D99 2.92768 0.00049 0.00000 0.02414 0.02405 2.95172 D100 0.84591 -0.00171 0.00000 -0.00174 -0.00161 0.84430 D101 1.39752 -0.00014 0.00000 -0.05329 -0.05302 1.34450 D102 -0.67992 -0.00134 0.00000 -0.06587 -0.06523 -0.74514 D103 -2.75110 -0.00063 0.00000 -0.04368 -0.04429 -2.79539 D104 -0.85765 -0.00207 0.00000 -0.03636 -0.03608 -0.89373 D105 -2.93508 -0.00327 0.00000 -0.04894 -0.04829 -2.98337 D106 1.27692 -0.00256 0.00000 -0.02674 -0.02736 1.24957 D107 -2.90978 0.00087 0.00000 -0.01465 -0.01447 -2.92425 D108 1.29597 -0.00033 0.00000 -0.02723 -0.02669 1.26928 D109 -0.77521 0.00038 0.00000 -0.00503 -0.00575 -0.78096 D110 -2.30016 -0.00588 0.00000 -0.11096 -0.11095 -2.41111 D111 -0.07335 -0.00437 0.00000 -0.12300 -0.12276 -0.19611 D112 1.91617 -0.00101 0.00000 -0.08115 -0.08091 1.83526 D113 0.98264 -0.00273 0.00000 -0.01726 -0.01808 0.96456 D114 -3.07373 -0.00122 0.00000 -0.02930 -0.02990 -3.10362 D115 -1.08421 0.00213 0.00000 0.01255 0.01196 -1.07225 D116 -0.89665 -0.00009 0.00000 -0.02073 -0.02086 -0.91751 D117 -3.03327 0.00020 0.00000 -0.01456 -0.01482 -3.04809 D118 1.20978 0.00079 0.00000 -0.01303 -0.01318 1.19660 D119 -3.13107 -0.00004 0.00000 0.00861 0.00876 -3.12231 D120 1.01549 0.00025 0.00000 0.01478 0.01480 1.03030 D121 -1.02464 0.00084 0.00000 0.01631 0.01644 -1.00820 D122 1.23798 -0.00266 0.00000 -0.02782 -0.02771 1.21027 D123 -0.89864 -0.00237 0.00000 -0.02164 -0.02167 -0.92031 D124 -2.93878 -0.00179 0.00000 -0.02012 -0.02003 -2.95881 D125 -0.77738 0.00102 0.00000 -0.00264 -0.00270 -0.78008 D126 -2.84707 0.00063 0.00000 -0.00765 -0.00764 -2.85471 D127 1.36677 0.00047 0.00000 -0.01008 -0.01014 1.35663 D128 1.28438 -0.00040 0.00000 -0.03162 -0.03183 1.25255 D129 -0.78530 -0.00078 0.00000 -0.03663 -0.03677 -0.82207 D130 -2.85465 -0.00095 0.00000 -0.03905 -0.03927 -2.89392 D131 -2.89814 -0.00135 0.00000 -0.01868 -0.01846 -2.91661 D132 1.31535 -0.00173 0.00000 -0.02369 -0.02341 1.29195 D133 -0.75399 -0.00190 0.00000 -0.02612 -0.02590 -0.77990 D134 0.89557 0.00198 0.00000 0.02422 0.02427 0.91984 D135 -1.20440 0.00097 0.00000 0.01588 0.01604 -1.18836 D136 3.04424 0.00291 0.00000 0.03116 0.03118 3.07543 D137 3.05535 -0.00495 0.00000 -0.02664 -0.02710 3.02825 D138 0.95538 -0.00596 0.00000 -0.03498 -0.03534 0.92005 D139 -1.07916 -0.00402 0.00000 -0.01970 -0.02019 -1.09935 D140 -1.27481 0.00394 0.00000 0.03952 0.03992 -1.23489 D141 2.90840 0.00293 0.00000 0.03118 0.03169 2.94009 D142 0.87386 0.00486 0.00000 0.04645 0.04684 0.92070 D143 -2.66194 0.00248 0.00000 0.02427 0.02409 -2.63785 D144 1.49572 0.00136 0.00000 0.03211 0.03333 1.52905 D145 -0.51192 -0.00243 0.00000 -0.02177 -0.02241 -0.53433 D146 2.27088 -0.00503 0.00000 -0.04236 -0.04232 2.22856 D147 -1.86111 -0.00339 0.00000 -0.04273 -0.04309 -1.90420 D148 0.10700 0.00407 0.00000 0.03036 0.03107 0.13807 D149 -0.93199 -0.00080 0.00000 -0.00886 -0.00876 -0.94074 D150 1.23915 -0.00120 0.00000 -0.01832 -0.01825 1.22089 D151 -3.03404 -0.00060 0.00000 -0.00968 -0.00964 -3.04368 D152 1.19402 -0.00230 0.00000 -0.02569 -0.02594 1.16808 D153 -2.91803 -0.00270 0.00000 -0.03515 -0.03543 -2.95347 D154 -0.90804 -0.00209 0.00000 -0.02651 -0.02682 -0.93486 D155 -3.11259 0.00190 0.00000 0.01444 0.01484 -3.09775 D156 -0.94145 0.00150 0.00000 0.00498 0.00534 -0.93612 D157 1.06854 0.00210 0.00000 0.01362 0.01395 1.08249 D158 0.93550 -0.00034 0.00000 0.00112 0.00109 0.93658 D159 -1.23060 0.00086 0.00000 0.01460 0.01462 -1.21598 D160 3.03824 -0.00016 0.00000 0.00199 0.00200 3.04024 D161 3.09606 -0.00192 0.00000 -0.01902 -0.01920 3.07686 D162 0.92996 -0.00072 0.00000 -0.00554 -0.00567 0.92429 D163 -1.08438 -0.00173 0.00000 -0.01814 -0.01829 -1.10267 D164 -1.20048 0.00020 0.00000 0.00358 0.00369 -1.19680 D165 2.91660 0.00140 0.00000 0.01706 0.01722 2.93382 D166 0.90226 0.00039 0.00000 0.00446 0.00460 0.90686 D167 0.84062 0.00177 0.00000 0.01523 0.01592 0.85654 D168 -1.27600 0.00132 0.00000 0.01227 0.01255 -1.26346 D169 2.93711 0.00240 0.00000 0.01957 0.01963 2.95674 D170 0.44508 -0.00370 0.00000 -0.02581 -0.02578 0.41930 D171 2.56260 -0.00111 0.00000 -0.01873 -0.01855 2.54405 D172 -1.67919 0.00024 0.00000 -0.00652 -0.00634 -1.68553 D173 -0.84445 -0.00123 0.00000 -0.00665 -0.00646 -0.85091 D174 -2.94771 -0.00013 0.00000 0.00934 0.00951 -2.93820 D175 1.25202 -0.00166 0.00000 -0.00828 -0.00812 1.24390 D176 1.24986 0.00068 0.00000 0.00992 0.00996 1.25981 D177 -0.85340 0.00179 0.00000 0.02591 0.02592 -0.82748 D178 -2.93686 0.00026 0.00000 0.00829 0.00829 -2.92856 D179 -2.92969 0.00113 0.00000 0.01521 0.01532 -2.91437 D180 1.25023 0.00224 0.00000 0.03120 0.03129 1.28152 D181 -0.83322 0.00071 0.00000 0.01358 0.01366 -0.81956 Item Value Threshold Converged? Maximum Force 0.025599 0.000450 NO RMS Force 0.003429 0.000300 NO Maximum Displacement 0.368656 0.001800 NO RMS Displacement 0.083936 0.001200 NO Predicted change in Energy=-1.442095D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.740506 -0.639002 -0.430922 2 6 0 3.631822 0.661309 0.427505 3 6 0 2.420122 -1.247705 0.034930 4 6 0 3.255431 0.113704 1.833553 5 6 0 1.348526 -1.391839 -0.756067 6 6 0 2.600922 1.711962 -0.096829 7 6 0 -0.080056 -1.446316 -0.298872 8 6 0 -0.856200 -0.102715 -0.499912 9 6 0 1.289861 1.285882 -0.789538 10 6 0 -0.074168 1.198449 -0.051696 11 6 0 -2.244752 -0.235114 0.198816 12 6 0 -2.104879 -0.085002 1.731030 13 6 0 0.006735 1.303708 1.481496 14 6 0 -1.363073 1.184552 2.160711 15 8 0 1.252830 1.246447 -2.014278 16 1 0 4.598483 1.178273 0.474043 17 1 0 1.482477 -1.296885 -1.830482 18 1 0 -0.611747 -2.208768 -0.882129 19 1 0 -0.145127 -1.766912 0.743768 20 1 0 -1.033526 0.008799 -1.573608 21 6 0 -0.779699 2.477618 -0.600376 22 1 0 -1.558373 -0.954642 2.118109 23 1 0 -3.093093 -0.112735 2.199967 24 1 0 0.466687 2.256063 1.768728 25 1 0 0.654976 0.519380 1.879549 26 1 0 -1.980071 2.067406 1.956981 27 1 0 -1.220119 1.163393 3.247270 28 6 0 4.965340 -1.479684 0.011839 29 1 0 4.972207 -1.731604 1.075468 30 1 0 5.898476 -0.945217 -0.200022 31 1 0 4.980904 -2.421007 -0.545903 32 6 0 3.894545 -0.379395 -1.931708 33 1 0 4.839794 0.143359 -2.113874 34 1 0 3.092955 0.230353 -2.347920 35 1 0 3.923630 -1.323367 -2.488341 36 6 0 2.420889 -1.170284 1.548278 37 1 0 3.100569 2.328531 -0.853588 38 1 0 2.368920 2.389473 0.730280 39 1 0 2.902436 -2.058646 1.973731 40 1 0 1.420970 -1.133685 1.981281 41 1 0 2.706550 0.848273 2.427562 42 1 0 4.160261 -0.120094 2.404238 43 16 0 -2.989059 -1.919087 -0.161653 44 16 0 -3.468523 1.036037 -0.467680 45 6 0 -4.712932 -1.350177 -0.034585 46 6 0 -4.840338 -0.095948 -0.887166 47 1 0 -4.973005 -1.149015 1.009275 48 1 0 -5.363440 -2.149799 -0.400372 49 1 0 -5.786395 0.425702 -0.706565 50 1 0 -4.790824 -0.350681 -1.949634 51 1 0 -1.064370 2.354294 -1.646751 52 1 0 -0.096456 3.333274 -0.544036 53 1 0 -1.666667 2.749678 -0.026402 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4979059 0.1504689 0.1435957 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2538.7684860684 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2538.6870007378 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.017436 -0.005029 0.000085 Ang= 2.08 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 727. Iteration 1 A*A^-1 deviation from orthogonality is 2.02D-15 for 2650 1385. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 727. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2372 910. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.88001711 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002081399 -0.002259153 0.002017421 2 6 0.002179977 0.005451555 0.003730569 3 6 -0.000256187 -0.001364806 -0.002145136 4 6 -0.000044299 0.000391827 0.001827143 5 6 0.001160279 0.001431251 -0.000974986 6 6 0.004152300 -0.006062491 -0.000080647 7 6 -0.004263679 -0.000437380 0.004610909 8 6 -0.001063008 -0.003470759 -0.000954946 9 6 0.000160350 -0.000050653 -0.002403809 10 6 0.001013785 0.002886321 -0.003468979 11 6 0.000789763 0.002392189 0.003149573 12 6 0.000824222 0.003127524 0.001336257 13 6 -0.000759437 0.001332631 0.003162603 14 6 0.001362413 0.000669448 -0.000542891 15 8 0.001134192 -0.000389032 -0.000584555 16 1 -0.000055552 -0.000545175 -0.001109785 17 1 -0.001043252 0.000900151 0.000586274 18 1 0.001320470 -0.000183916 0.000883794 19 1 0.000725363 -0.000844418 0.001242482 20 1 -0.000714161 -0.000277040 0.001053612 21 6 0.004305253 -0.001467323 0.001183627 22 1 0.000217746 -0.001443526 -0.000859130 23 1 -0.000779566 -0.000765299 -0.000812309 24 1 -0.000096592 -0.000462726 -0.000696997 25 1 0.002057548 -0.000253035 -0.003383437 26 1 -0.000794614 -0.000707017 -0.000164026 27 1 -0.000304235 0.000193998 -0.000534106 28 6 -0.000466273 0.001245589 0.000841887 29 1 0.000092949 -0.000363249 -0.000968686 30 1 0.000249911 -0.000178187 -0.001150066 31 1 -0.000260129 -0.000509599 0.000216962 32 6 -0.000210690 -0.002401386 -0.002376953 33 1 -0.000586881 -0.000294061 0.000458193 34 1 -0.000345665 -0.000085236 0.001811799 35 1 -0.000029327 0.000406493 0.000969465 36 6 -0.001657335 0.000976399 0.001818164 37 1 -0.002538595 0.000437421 -0.000416078 38 1 -0.000649614 0.001215216 -0.000239757 39 1 0.000434269 -0.000021865 0.000346777 40 1 -0.001146718 -0.000485401 0.000474719 41 1 0.000026159 -0.000277294 -0.000985046 42 1 -0.000542790 -0.000408428 -0.001188828 43 16 0.001116416 -0.001609376 -0.001983288 44 16 0.000725944 0.001110864 -0.002136274 45 6 0.000844541 0.003734878 -0.003422837 46 6 -0.003200686 0.000152469 -0.004432002 47 1 0.000220176 -0.000529050 0.000173529 48 1 -0.000710776 -0.000860079 0.000567513 49 1 0.000313148 0.000755482 0.001611156 50 1 -0.000080853 0.000033180 0.000613764 51 1 -0.000045490 0.000310964 0.001515401 52 1 -0.000159711 0.000858222 0.000888989 53 1 -0.000539664 -0.001007112 0.000922977 ------------------------------------------------------------------- Cartesian Forces: Max 0.006062491 RMS 0.001657627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007780799 RMS 0.001348865 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-02 DEPred=-1.44D-02 R= 7.43D-01 TightC=F SS= 1.41D+00 RLast= 4.87D-01 DXNew= 5.0454D-01 1.4615D+00 Trust test= 7.43D-01 RLast= 4.87D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00282 0.00295 0.00323 Eigenvalues --- 0.00394 0.00455 0.00476 0.00492 0.00609 Eigenvalues --- 0.00964 0.00977 0.01292 0.01398 0.01713 Eigenvalues --- 0.01751 0.02054 0.02382 0.02697 0.03237 Eigenvalues --- 0.03241 0.03558 0.03813 0.03950 0.03975 Eigenvalues --- 0.04106 0.04177 0.04270 0.04319 0.04631 Eigenvalues --- 0.04784 0.04825 0.04868 0.04946 0.05050 Eigenvalues --- 0.05100 0.05135 0.05197 0.05242 0.05255 Eigenvalues --- 0.05408 0.05486 0.05551 0.05574 0.05645 Eigenvalues --- 0.05835 0.05881 0.05917 0.06071 0.06394 Eigenvalues --- 0.06414 0.06598 0.07079 0.07401 0.07464 Eigenvalues --- 0.07642 0.08044 0.08092 0.08262 0.08331 Eigenvalues --- 0.08406 0.08537 0.09312 0.09443 0.09690 Eigenvalues --- 0.09983 0.10083 0.10562 0.10657 0.10873 Eigenvalues --- 0.10942 0.11069 0.11492 0.12079 0.12368 Eigenvalues --- 0.12694 0.13683 0.14374 0.14777 0.15768 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16033 0.16300 Eigenvalues --- 0.18073 0.18537 0.19976 0.20066 0.20654 Eigenvalues --- 0.20794 0.21625 0.21805 0.23466 0.24028 Eigenvalues --- 0.24295 0.24343 0.24533 0.25253 0.25342 Eigenvalues --- 0.25915 0.26356 0.26506 0.26605 0.27186 Eigenvalues --- 0.27292 0.27491 0.28270 0.28508 0.28683 Eigenvalues --- 0.28762 0.28958 0.29432 0.30134 0.30580 Eigenvalues --- 0.31855 0.33518 0.33606 0.33820 0.33841 Eigenvalues --- 0.33863 0.33887 0.33980 0.33992 0.34018 Eigenvalues --- 0.34031 0.34043 0.34050 0.34057 0.34066 Eigenvalues --- 0.34081 0.34152 0.34160 0.34245 0.34277 Eigenvalues --- 0.34301 0.34319 0.34357 0.34390 0.34434 Eigenvalues --- 0.34490 0.34757 0.34863 0.34992 0.35434 Eigenvalues --- 0.36046 0.53953 0.85789 RFO step: Lambda=-4.70553833D-03 EMin= 2.29991612D-03 Quartic linear search produced a step of -0.09075. Iteration 1 RMS(Cart)= 0.05827367 RMS(Int)= 0.00086196 Iteration 2 RMS(Cart)= 0.00167630 RMS(Int)= 0.00014495 Iteration 3 RMS(Cart)= 0.00000127 RMS(Int)= 0.00014495 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95156 0.00394 -0.00039 0.01640 0.01608 2.96763 R2 2.88513 0.00121 -0.00043 0.00377 0.00320 2.88833 R3 2.92938 -0.00078 0.00028 -0.00334 -0.00306 2.92632 R4 2.89288 0.00183 0.00082 0.00309 0.00391 2.89678 R5 2.93882 -0.00001 -0.00150 0.00658 0.00512 2.94394 R6 2.95279 0.00458 0.00082 0.01398 0.01484 2.96763 R7 2.07341 -0.00059 0.00020 -0.00213 -0.00194 2.07147 R8 2.53165 -0.00037 0.00079 -0.00284 -0.00214 2.52951 R9 2.86355 0.00088 -0.00048 0.00235 0.00180 2.86536 R10 2.94365 -0.00006 -0.00476 0.01486 0.01005 2.95369 R11 2.06466 0.00007 0.00019 -0.00041 -0.00022 2.06443 R12 2.06928 -0.00114 0.00037 -0.00408 -0.00372 2.06556 R13 2.83638 -0.00017 -0.00037 0.00044 -0.00005 2.83633 R14 2.05392 -0.00096 0.00060 -0.00426 -0.00366 2.05026 R15 2.91549 0.00309 0.00065 0.00729 0.00806 2.92355 R16 2.07224 -0.00152 0.00073 -0.00621 -0.00548 2.06676 R17 2.06746 0.00030 0.00011 0.00045 0.00056 2.06802 R18 2.95673 0.00778 0.00375 0.01460 0.01833 2.97507 R19 2.07373 -0.00155 -0.00005 -0.00389 -0.00394 2.06978 R20 2.06501 -0.00029 0.00001 -0.00078 -0.00077 2.06424 R21 2.99120 0.00473 0.00532 0.00065 0.00605 2.99725 R22 2.94811 0.00756 0.00534 0.01051 0.01589 2.96400 R23 2.06724 -0.00041 0.00117 -0.00464 -0.00347 2.06378 R24 2.93524 0.00327 0.00102 0.00791 0.00906 2.94430 R25 2.31668 0.00039 0.00261 -0.00745 -0.00484 2.31184 R26 2.90815 0.00084 -0.00056 0.00420 0.00357 2.91173 R27 2.94888 -0.00001 0.00037 -0.00114 -0.00077 2.94811 R28 2.92131 -0.00033 0.00025 -0.00171 -0.00140 2.91991 R29 3.54529 0.00128 -0.00104 0.00698 0.00582 3.55110 R30 3.56436 0.00342 -0.00325 0.02516 0.02176 3.58612 R31 2.89484 0.00054 -0.00100 0.00437 0.00340 2.89824 R32 2.07420 -0.00097 0.00019 -0.00311 -0.00292 2.07129 R33 2.06771 -0.00020 0.00067 -0.00256 -0.00189 2.06582 R34 2.89807 0.00172 -0.00107 0.00870 0.00759 2.90566 R35 2.07099 -0.00033 0.00016 -0.00134 -0.00118 2.06981 R36 2.06477 -0.00391 -0.00140 -0.00552 -0.00692 2.05785 R37 2.07149 -0.00051 -0.00029 -0.00045 -0.00073 2.07075 R38 2.07138 -0.00021 0.00020 -0.00116 -0.00096 2.07042 R39 2.06244 -0.00125 0.00089 -0.00597 -0.00508 2.05737 R40 2.07194 -0.00001 0.00037 -0.00115 -0.00079 2.07115 R41 2.06160 -0.00142 -0.00021 -0.00299 -0.00320 2.05840 R42 2.06562 -0.00082 0.00005 -0.00225 -0.00221 2.06341 R43 2.07120 -0.00045 0.00007 -0.00138 -0.00131 2.06989 R44 2.06785 0.00037 0.00043 -0.00034 0.00009 2.06795 R45 2.07005 0.00022 0.00021 -0.00009 0.00012 2.07017 R46 2.05934 -0.00174 -0.00086 -0.00173 -0.00260 2.05675 R47 2.07162 -0.00026 0.00007 -0.00087 -0.00080 2.07082 R48 2.07189 -0.00009 -0.00011 0.00011 -0.00001 2.07188 R49 2.06029 -0.00078 -0.00029 -0.00108 -0.00138 2.05892 R50 3.43886 0.00213 -0.00312 0.01563 0.01262 3.45148 R51 3.45321 0.00359 -0.00243 0.02175 0.01938 3.47259 R52 2.87600 -0.00106 -0.00229 0.00376 0.00160 2.87759 R53 2.06815 -0.00037 0.00009 -0.00124 -0.00114 2.06701 R54 2.06695 0.00011 0.00003 0.00018 0.00022 2.06716 R55 2.06988 -0.00061 -0.00016 -0.00108 -0.00124 2.06864 R56 2.06679 -0.00026 0.00036 -0.00174 -0.00139 2.06540 A1 1.67503 -0.00125 -0.00192 -0.00893 -0.01120 1.66382 A2 1.92783 0.00075 0.00309 -0.00816 -0.00504 1.92278 A3 1.98738 0.00098 0.00011 0.01274 0.01306 2.00044 A4 1.96056 0.00041 -0.00224 0.00303 0.00083 1.96138 A5 2.04179 0.00093 0.00470 -0.00215 0.00271 2.04449 A6 1.86761 -0.00160 -0.00326 0.00234 -0.00108 1.86653 A7 1.79323 -0.00043 0.00079 -0.00634 -0.00565 1.78758 A8 2.00564 0.00027 0.00457 -0.00930 -0.00457 2.00107 A9 1.93292 -0.00034 -0.00121 -0.00307 -0.00428 1.92864 A10 1.96111 0.00065 -0.00251 0.02160 0.01892 1.98002 A11 1.91856 0.00026 -0.00296 0.01247 0.00964 1.92820 A12 1.85322 -0.00038 0.00078 -0.01358 -0.01285 1.84037 A13 2.15856 -0.00019 -0.00046 0.01520 0.01479 2.17335 A14 1.85868 0.00003 0.00145 -0.01427 -0.01327 1.84541 A15 2.20876 0.00032 -0.00105 0.00162 0.00091 2.20968 A16 1.82796 0.00055 0.00104 -0.00284 -0.00208 1.82587 A17 1.95670 -0.00038 0.00135 -0.00304 -0.00163 1.95507 A18 1.92451 -0.00014 0.00021 -0.00552 -0.00519 1.91932 A19 1.96558 -0.00027 0.00020 0.00079 0.00111 1.96669 A20 1.94137 -0.00036 -0.00255 0.00207 -0.00042 1.94095 A21 1.84972 0.00057 -0.00035 0.00812 0.00773 1.85746 A22 2.19614 0.00363 -0.00171 0.00778 0.00586 2.20200 A23 2.06653 -0.00165 0.00216 -0.00488 -0.00279 2.06375 A24 2.00598 -0.00186 -0.00082 0.00243 0.00146 2.00744 A25 2.12424 0.00248 0.00136 0.01065 0.01215 2.13639 A26 1.88497 -0.00083 -0.00347 0.00271 -0.00066 1.88431 A27 1.87823 -0.00089 0.00426 -0.01740 -0.01321 1.86502 A28 1.80557 -0.00058 0.00055 -0.01033 -0.00987 1.79571 A29 1.90737 -0.00147 -0.00039 -0.00635 -0.00655 1.90083 A30 1.84435 0.00130 -0.00363 0.02514 0.02147 1.86582 A31 1.98431 0.00277 0.00467 -0.00319 0.00076 1.98508 A32 1.90125 -0.00177 -0.00712 0.01215 0.00533 1.90658 A33 1.93688 -0.00077 -0.00047 -0.00301 -0.00326 1.93362 A34 1.86294 -0.00125 0.00326 -0.02111 -0.01786 1.84508 A35 1.92303 -0.00001 -0.00024 0.00789 0.00803 1.93106 A36 1.84880 0.00085 -0.00065 0.00749 0.00687 1.85567 A37 2.00913 -0.00148 0.00000 -0.01485 -0.01487 1.99427 A38 1.88714 0.00166 0.00140 -0.00184 -0.00034 1.88680 A39 1.86927 -0.00064 -0.00373 0.00398 0.00018 1.86945 A40 1.96349 -0.00012 0.00054 0.00553 0.00608 1.96957 A41 1.84857 0.00111 0.00119 0.00380 0.00492 1.85349 A42 1.87965 -0.00056 0.00030 0.00475 0.00502 1.88467 A43 2.15139 0.00355 -0.00005 0.01989 0.01955 2.17094 A44 2.07500 -0.00164 -0.00036 -0.01360 -0.01456 2.06044 A45 2.03334 -0.00187 0.00178 -0.02107 -0.01976 2.01358 A46 1.92370 -0.00195 0.00223 -0.02927 -0.02681 1.89690 A47 1.94369 -0.00165 -0.00096 -0.00077 -0.00173 1.94196 A48 1.92933 0.00560 0.00234 0.03634 0.03856 1.96789 A49 2.00781 0.00351 0.00052 0.02214 0.02253 2.03035 A50 1.75572 -0.00238 -0.00162 -0.01840 -0.01954 1.73618 A51 1.89442 -0.00285 -0.00257 -0.00891 -0.01154 1.88287 A52 1.93387 -0.00100 -0.00014 -0.00159 -0.00191 1.93196 A53 1.92116 0.00052 0.00590 -0.01658 -0.01044 1.91072 A54 1.94123 0.00318 0.00213 0.02100 0.02319 1.96442 A55 1.88967 0.00106 -0.00389 0.01441 0.01058 1.90025 A56 1.92143 -0.00075 -0.00170 0.00116 -0.00053 1.92091 A57 1.85420 -0.00313 -0.00274 -0.01927 -0.02202 1.83218 A58 1.98482 0.00129 0.00116 -0.00627 -0.00516 1.97966 A59 1.89404 -0.00061 0.00192 -0.01335 -0.01141 1.88263 A60 1.91835 -0.00172 0.00256 -0.01642 -0.01384 1.90451 A61 1.89294 -0.00052 -0.00227 0.00904 0.00673 1.89967 A62 1.91574 0.00100 -0.00263 0.01936 0.01670 1.93244 A63 1.85299 0.00051 -0.00101 0.00864 0.00750 1.86048 A64 1.97031 0.00147 0.00221 -0.00878 -0.00672 1.96359 A65 1.92050 -0.00150 0.00105 -0.00942 -0.00830 1.91220 A66 1.92308 0.00029 0.00003 0.00233 0.00236 1.92544 A67 1.90320 0.00054 -0.00139 0.00728 0.00591 1.90911 A68 1.88894 -0.00141 -0.00174 0.00282 0.00112 1.89006 A69 1.85388 0.00057 -0.00041 0.00699 0.00657 1.86045 A70 1.95270 -0.00048 0.00107 -0.00508 -0.00410 1.94861 A71 1.92067 0.00047 0.00045 -0.00171 -0.00127 1.91940 A72 1.90202 -0.00074 -0.00040 -0.00410 -0.00443 1.89759 A73 1.93677 0.00040 -0.00019 0.00195 0.00181 1.93858 A74 1.90079 0.00019 -0.00039 0.00333 0.00292 1.90371 A75 1.84750 0.00017 -0.00067 0.00618 0.00548 1.85298 A76 1.94165 -0.00052 0.00009 -0.00163 -0.00154 1.94011 A77 1.91762 -0.00125 0.00154 -0.01324 -0.01173 1.90589 A78 1.96819 -0.00003 0.00215 -0.00665 -0.00451 1.96368 A79 1.87548 0.00087 -0.00120 0.00813 0.00691 1.88238 A80 1.89709 0.00069 -0.00075 0.00891 0.00818 1.90527 A81 1.85979 0.00033 -0.00213 0.00562 0.00345 1.86324 A82 1.99093 -0.00052 0.00057 -0.00366 -0.00309 1.98784 A83 1.93161 -0.00144 -0.00016 -0.00837 -0.00854 1.92307 A84 1.90941 0.00065 0.00184 -0.00211 -0.00028 1.90913 A85 1.87039 0.00109 -0.00096 0.00882 0.00785 1.87824 A86 1.87299 0.00017 -0.00115 0.00638 0.00525 1.87824 A87 1.88478 0.00013 -0.00029 -0.00037 -0.00068 1.88410 A88 1.90794 0.00000 0.00176 -0.00696 -0.00522 1.90272 A89 1.97719 0.00044 0.00254 -0.00324 -0.00069 1.97650 A90 1.93310 -0.00110 -0.00003 -0.00666 -0.00671 1.92639 A91 1.87989 0.00000 -0.00218 0.00831 0.00616 1.88605 A92 1.87926 -0.00006 -0.00027 -0.00408 -0.00441 1.87485 A93 1.88325 0.00073 -0.00209 0.01310 0.01101 1.89426 A94 1.79803 -0.00009 -0.00073 -0.00370 -0.00483 1.79320 A95 1.92449 0.00028 -0.00003 0.00719 0.00724 1.93173 A96 1.98001 -0.00025 0.00317 -0.01461 -0.01123 1.96877 A97 1.94068 0.00031 -0.00057 0.00369 0.00321 1.94389 A98 1.97246 0.00001 -0.00208 0.00981 0.00780 1.98026 A99 1.85032 -0.00022 0.00019 -0.00195 -0.00180 1.84852 A100 1.65268 0.00296 0.00357 -0.00038 0.00249 1.65517 A101 1.72208 0.00155 0.00155 0.00827 0.00904 1.73112 A102 1.87321 -0.00115 -0.00236 -0.00320 -0.00566 1.86755 A103 1.92749 -0.00016 -0.00057 0.00227 0.00171 1.92920 A104 1.88756 0.00028 0.00308 -0.01356 -0.01042 1.87714 A105 1.94223 0.00040 0.00121 -0.00113 0.00008 1.94232 A106 1.94480 0.00033 -0.00056 0.00559 0.00500 1.94981 A107 1.88812 0.00028 -0.00073 0.00952 0.00876 1.89687 A108 1.89554 -0.00014 0.00090 -0.00434 -0.00353 1.89200 A109 1.89181 0.00028 0.00159 -0.00953 -0.00791 1.88390 A110 1.91059 -0.00047 -0.00112 0.00267 0.00156 1.91215 A111 1.95241 -0.00072 -0.00179 0.00182 0.00010 1.95251 A112 1.92674 0.00025 0.00155 -0.00402 -0.00253 1.92420 A113 1.88620 0.00080 -0.00115 0.01337 0.01221 1.89841 D1 0.83856 0.00054 -0.00119 0.01876 0.01749 0.85605 D2 -1.29695 -0.00011 -0.00129 0.00165 0.00058 -1.29637 D3 2.88658 0.00046 -0.00473 0.02841 0.02369 2.91026 D4 -1.19539 0.00045 0.00131 0.02206 0.02323 -1.17216 D5 2.95229 -0.00021 0.00121 0.00495 0.00632 2.95861 D6 0.85262 0.00036 -0.00222 0.03171 0.02943 0.88206 D7 2.98598 0.00129 0.00321 0.01618 0.01929 3.00527 D8 0.85048 0.00063 0.00311 -0.00093 0.00238 0.85286 D9 -1.24918 0.00120 -0.00033 0.02583 0.02549 -1.22369 D10 1.94265 -0.00036 0.00036 -0.03574 -0.03525 1.90739 D11 -0.86175 -0.00090 0.00068 -0.04237 -0.04150 -0.90325 D12 -2.33314 -0.00003 0.00222 -0.04846 -0.04624 -2.37938 D13 1.14565 -0.00057 0.00254 -0.05509 -0.05249 1.09316 D14 -0.16313 -0.00111 -0.00050 -0.04427 -0.04472 -0.20785 D15 -2.96752 -0.00165 -0.00018 -0.05090 -0.05097 -3.01849 D16 0.96794 -0.00056 -0.00112 -0.00011 -0.00139 0.96655 D17 -1.14275 -0.00054 -0.00016 -0.00277 -0.00309 -1.14585 D18 3.06571 -0.00023 -0.00086 0.00411 0.00308 3.06878 D19 -0.87965 0.00033 0.00072 0.01336 0.01420 -0.86545 D20 -2.99034 0.00035 0.00168 0.01070 0.01250 -2.97785 D21 1.21812 0.00066 0.00098 0.01758 0.01867 1.23678 D22 3.14002 0.00007 -0.00126 0.01210 0.01089 -3.13227 D23 1.02933 0.00009 -0.00030 0.00944 0.00919 1.03852 D24 -1.04539 0.00040 -0.00101 0.01632 0.01536 -1.03003 D25 1.11522 0.00073 -0.00002 0.02358 0.02364 1.13887 D26 -0.98122 0.00044 -0.00021 0.02002 0.01993 -0.96130 D27 -3.10004 -0.00001 0.00073 0.01022 0.01107 -3.08897 D28 3.04678 0.00041 0.00073 0.01956 0.02013 3.06691 D29 0.95034 0.00012 0.00054 0.01601 0.01642 0.96675 D30 -1.16848 -0.00032 0.00148 0.00620 0.00756 -1.16092 D31 -1.02006 0.00030 -0.00167 0.02406 0.02240 -0.99767 D32 -3.11651 0.00001 -0.00185 0.02051 0.01868 -3.09783 D33 1.04786 -0.00044 -0.00091 0.01070 0.00983 1.05769 D34 -0.54689 -0.00031 -0.00001 0.01224 0.01218 -0.53470 D35 -2.68349 -0.00012 -0.00175 0.01485 0.01310 -2.67039 D36 1.54322 -0.00050 -0.00232 0.01022 0.00786 1.55107 D37 1.61840 0.00010 0.00463 0.00874 0.01338 1.63178 D38 -0.51821 0.00029 0.00289 0.01135 0.01430 -0.50391 D39 -2.57468 -0.00009 0.00232 0.00672 0.00905 -2.56563 D40 -2.60507 0.00020 0.00227 0.01356 0.01584 -2.58923 D41 1.54151 0.00039 0.00053 0.01616 0.01676 1.55826 D42 -0.51497 0.00001 -0.00004 0.01154 0.01151 -0.50346 D43 0.59495 0.00108 -0.00327 0.03306 0.02968 0.62463 D44 -1.48597 0.00083 -0.00190 0.03723 0.03516 -1.45081 D45 2.81360 0.00016 0.00203 0.01534 0.01715 2.83074 D46 -1.44724 0.00097 -0.00562 0.03204 0.02644 -1.42080 D47 2.75503 0.00073 -0.00425 0.03621 0.03192 2.78695 D48 0.77141 0.00006 -0.00032 0.01432 0.01390 0.78532 D49 2.73798 0.00053 -0.00113 0.01310 0.01207 2.75005 D50 0.65706 0.00028 0.00025 0.01727 0.01756 0.67462 D51 -1.32656 -0.00038 0.00417 -0.00462 -0.00046 -1.32702 D52 -2.68626 0.00059 0.00406 0.00190 0.00647 -2.67980 D53 0.26313 0.00111 0.00178 0.03691 0.03903 0.30216 D54 0.04937 0.00115 0.00418 0.00769 0.01222 0.06158 D55 2.99876 0.00167 0.00190 0.04271 0.04478 3.04354 D56 0.54253 0.00138 0.00032 0.04981 0.05000 0.59253 D57 -1.52994 0.00094 0.00140 0.04419 0.04555 -1.48440 D58 2.68099 0.00118 -0.00098 0.05129 0.05022 2.73122 D59 -2.24923 0.00095 0.00049 0.03965 0.04018 -2.20905 D60 1.96147 0.00051 0.00157 0.03404 0.03573 1.99720 D61 -0.11078 0.00076 -0.00082 0.04114 0.04041 -0.07037 D62 0.01673 -0.00024 -0.00009 -0.03530 -0.03529 -0.01855 D63 2.07789 0.00018 -0.00080 -0.02724 -0.02803 2.04986 D64 -2.12677 0.00013 -0.00232 -0.02048 -0.02270 -2.14948 D65 2.14755 -0.00050 0.00239 -0.04044 -0.03802 2.10953 D66 -2.07448 -0.00008 0.00168 -0.03237 -0.03076 -2.10524 D67 0.00404 -0.00014 0.00017 -0.02562 -0.02543 -0.02139 D68 -2.06205 -0.00020 0.00037 -0.02812 -0.02768 -2.08973 D69 -0.00089 0.00022 -0.00034 -0.02006 -0.02042 -0.02131 D70 2.07763 0.00016 -0.00186 -0.01330 -0.01509 2.06253 D71 1.76742 0.00151 -0.00015 0.06973 0.06963 1.83705 D72 -2.44085 0.00047 0.00176 0.04944 0.05124 -2.38960 D73 -0.41197 0.00000 -0.00320 0.06405 0.06091 -0.35106 D74 -1.18780 0.00101 0.00173 0.03651 0.03841 -1.14939 D75 0.88712 -0.00003 0.00364 0.01622 0.02002 0.90714 D76 2.91599 -0.00050 -0.00132 0.03083 0.02969 2.94569 D77 1.70307 -0.00036 0.00118 0.01546 0.01639 1.71946 D78 -1.67787 -0.00043 0.00996 -0.06183 -0.05203 -1.72990 D79 -2.46096 -0.00035 -0.00213 0.01712 0.01483 -2.44613 D80 0.44128 -0.00042 0.00665 -0.06017 -0.05359 0.38769 D81 -0.50256 0.00026 -0.00614 0.03814 0.03184 -0.47072 D82 2.39969 0.00019 0.00264 -0.03914 -0.03658 2.36310 D83 -0.78867 -0.00178 -0.00059 -0.05334 -0.05377 -0.84243 D84 -3.00064 -0.00187 -0.00251 -0.04797 -0.05044 -3.05108 D85 1.26133 -0.00171 -0.00163 -0.05461 -0.05621 1.20512 D86 -2.88537 -0.00039 0.00320 -0.05217 -0.04877 -2.93414 D87 1.18585 -0.00047 0.00129 -0.04680 -0.04544 1.14041 D88 -0.83536 -0.00032 0.00217 -0.05345 -0.05122 -0.88658 D89 1.39812 -0.00071 0.00230 -0.05348 -0.05109 1.34704 D90 -0.81385 -0.00079 0.00038 -0.04811 -0.04776 -0.86161 D91 -2.83506 -0.00064 0.00126 -0.05476 -0.05353 -2.88859 D92 0.98048 0.00014 -0.00428 0.00720 0.00293 0.98341 D93 -1.26982 -0.00168 -0.00601 0.00173 -0.00435 -1.27417 D94 2.90594 -0.00077 -0.00368 -0.01112 -0.01514 2.89080 D95 -3.13022 0.00109 -0.00186 -0.00285 -0.00459 -3.13481 D96 0.90267 -0.00072 -0.00359 -0.00833 -0.01187 0.89080 D97 -1.20476 0.00019 -0.00127 -0.02118 -0.02266 -1.22742 D98 -1.08116 0.00103 -0.00045 0.00818 0.00788 -1.07329 D99 2.95172 -0.00079 -0.00218 0.00270 0.00060 2.95232 D100 0.84430 0.00012 0.00015 -0.01015 -0.01020 0.83410 D101 1.34450 -0.00001 0.00481 -0.00775 -0.00293 1.34157 D102 -0.74514 -0.00103 0.00592 -0.01397 -0.00816 -0.75330 D103 -2.79539 0.00056 0.00402 0.00736 0.01160 -2.78379 D104 -0.89373 0.00073 0.00327 0.00908 0.01234 -0.88139 D105 -2.98337 -0.00029 0.00438 0.00286 0.00711 -2.97626 D106 1.24957 0.00130 0.00248 0.02419 0.02687 1.27644 D107 -2.92425 -0.00020 0.00131 -0.00160 -0.00031 -2.92456 D108 1.26928 -0.00122 0.00242 -0.00782 -0.00553 1.26375 D109 -0.78096 0.00037 0.00052 0.01352 0.01423 -0.76674 D110 -2.41111 0.00233 0.01007 -0.01096 -0.00070 -2.41181 D111 -0.19611 0.00124 0.01114 -0.01924 -0.00819 -0.20430 D112 1.83526 -0.00207 0.00734 -0.03138 -0.02436 1.81090 D113 0.96456 0.00238 0.00164 0.06385 0.06560 1.03016 D114 -3.10362 0.00129 0.00271 0.05556 0.05810 -3.04552 D115 -1.07225 -0.00201 -0.00109 0.04342 0.04193 -1.03032 D116 -0.91751 -0.00079 0.00189 -0.00719 -0.00518 -0.92269 D117 -3.04809 -0.00141 0.00135 -0.00362 -0.00220 -3.05029 D118 1.19660 -0.00138 0.00120 -0.00792 -0.00665 1.18994 D119 -3.12231 0.00042 -0.00080 0.01552 0.01479 -3.10751 D120 1.03030 -0.00020 -0.00134 0.01909 0.01777 1.04807 D121 -1.00820 -0.00017 -0.00149 0.01480 0.01332 -0.99488 D122 1.21027 0.00325 0.00251 0.03174 0.03418 1.24445 D123 -0.92031 0.00263 0.00197 0.03531 0.03716 -0.88315 D124 -2.95881 0.00266 0.00182 0.03102 0.03271 -2.92610 D125 -0.78008 -0.00019 0.00025 -0.03584 -0.03548 -0.81556 D126 -2.85471 -0.00014 0.00069 -0.03639 -0.03559 -2.89030 D127 1.35663 0.00031 0.00092 -0.03025 -0.02923 1.32740 D128 1.25255 -0.00141 0.00289 -0.06421 -0.06146 1.19109 D129 -0.82207 -0.00136 0.00334 -0.06477 -0.06157 -0.88365 D130 -2.89392 -0.00091 0.00356 -0.05862 -0.05522 -2.94914 D131 -2.91661 0.00018 0.00168 -0.05210 -0.05038 -2.96699 D132 1.29195 0.00022 0.00212 -0.05266 -0.05049 1.24145 D133 -0.77990 0.00067 0.00235 -0.04652 -0.04414 -0.82404 D134 0.91984 -0.00001 -0.00220 0.00596 0.00373 0.92357 D135 -1.18836 0.00025 -0.00146 0.00804 0.00654 -1.18183 D136 3.07543 0.00092 -0.00283 0.01420 0.01130 3.08673 D137 3.02825 0.00069 0.00246 -0.00623 -0.00356 3.02469 D138 0.92005 0.00095 0.00321 -0.00414 -0.00075 0.91930 D139 -1.09935 0.00162 0.00183 0.00201 0.00402 -1.09533 D140 -1.23489 -0.00285 -0.00362 -0.02048 -0.02421 -1.25910 D141 2.94009 -0.00259 -0.00288 -0.01840 -0.02140 2.91869 D142 0.92070 -0.00192 -0.00425 -0.01224 -0.01664 0.90406 D143 -2.63785 -0.00185 -0.00219 -0.05337 -0.05565 -2.69350 D144 1.52905 -0.00161 -0.00302 -0.05038 -0.05354 1.47551 D145 -0.53433 0.00039 0.00203 -0.04883 -0.04652 -0.58085 D146 2.22856 -0.00004 0.00384 0.03339 0.03699 2.26555 D147 -1.90420 0.00036 0.00391 0.04670 0.05052 -1.85368 D148 0.13807 -0.00051 -0.00282 0.05356 0.05054 0.18861 D149 -0.94074 -0.00088 0.00079 -0.02737 -0.02660 -0.96735 D150 1.22089 -0.00036 0.00166 -0.02970 -0.02809 1.19281 D151 -3.04368 -0.00032 0.00087 -0.02557 -0.02473 -3.06841 D152 1.16808 -0.00119 0.00235 -0.04200 -0.03968 1.12840 D153 -2.95347 -0.00067 0.00322 -0.04433 -0.04117 -2.99463 D154 -0.93486 -0.00063 0.00243 -0.04020 -0.03781 -0.97267 D155 -3.09775 -0.00033 -0.00135 -0.01616 -0.01746 -3.11521 D156 -0.93612 0.00019 -0.00048 -0.01849 -0.01894 -0.95506 D157 1.08249 0.00023 -0.00127 -0.01436 -0.01559 1.06691 D158 0.93658 0.00134 -0.00010 0.02623 0.02607 0.96265 D159 -1.21598 0.00078 -0.00133 0.03070 0.02934 -1.18664 D160 3.04024 0.00024 -0.00018 0.02011 0.01988 3.06012 D161 3.07686 0.00080 0.00174 0.01345 0.01514 3.09200 D162 0.92429 0.00025 0.00051 0.01791 0.01842 0.94271 D163 -1.10267 -0.00030 0.00166 0.00733 0.00896 -1.09371 D164 -1.19680 0.00100 -0.00033 0.02704 0.02668 -1.17011 D165 2.93382 0.00044 -0.00156 0.03151 0.02996 2.96378 D166 0.90686 -0.00010 -0.00042 0.02092 0.02050 0.92736 D167 0.85654 0.00059 -0.00144 0.03305 0.03153 0.88807 D168 -1.26346 0.00091 -0.00114 0.03509 0.03397 -1.22949 D169 2.95674 0.00050 -0.00178 0.03039 0.02865 2.98538 D170 0.41930 0.00057 0.00234 -0.03917 -0.03701 0.38229 D171 2.54405 -0.00022 0.00168 -0.04529 -0.04367 2.50038 D172 -1.68553 0.00064 0.00058 -0.03322 -0.03271 -1.71823 D173 -0.85091 0.00080 0.00059 0.01104 0.01172 -0.83919 D174 -2.93820 0.00100 -0.00086 0.02457 0.02373 -2.91447 D175 1.24390 0.00029 0.00074 0.00917 0.00991 1.25382 D176 1.25981 0.00011 -0.00090 0.01110 0.01025 1.27006 D177 -0.82748 0.00031 -0.00235 0.02464 0.02226 -0.80522 D178 -2.92856 -0.00040 -0.00075 0.00924 0.00844 -2.92012 D179 -2.91437 0.00097 -0.00139 0.02631 0.02500 -2.88937 D180 1.28152 0.00117 -0.00284 0.03984 0.03701 1.31854 D181 -0.81956 0.00046 -0.00124 0.02444 0.02320 -0.79637 Item Value Threshold Converged? Maximum Force 0.007781 0.000450 NO RMS Force 0.001349 0.000300 NO Maximum Displacement 0.246059 0.001800 NO RMS Displacement 0.058033 0.001200 NO Predicted change in Energy=-2.889829D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.776814 -0.647918 -0.441526 2 6 0 3.659174 0.655309 0.426763 3 6 0 2.454496 -1.252420 0.029837 4 6 0 3.308375 0.089120 1.835063 5 6 0 1.358803 -1.366664 -0.730517 6 6 0 2.616459 1.703368 -0.102839 7 6 0 -0.058957 -1.411862 -0.239936 8 6 0 -0.857728 -0.077824 -0.486603 9 6 0 1.285078 1.284010 -0.769931 10 6 0 -0.089027 1.234710 -0.037166 11 6 0 -2.265769 -0.220650 0.189525 12 6 0 -2.157159 -0.040738 1.720317 13 6 0 -0.049870 1.361450 1.497932 14 6 0 -1.445986 1.253850 2.133174 15 8 0 1.227614 1.287750 -1.991948 16 1 0 4.617973 1.185900 0.454694 17 1 0 1.469538 -1.282831 -1.806541 18 1 0 -0.604789 -2.189544 -0.784841 19 1 0 -0.095398 -1.693066 0.814968 20 1 0 -1.008800 0.011627 -1.564502 21 6 0 -0.731875 2.536084 -0.608996 22 1 0 -1.598490 -0.894640 2.120477 23 1 0 -3.157549 -0.089109 2.158416 24 1 0 0.402904 2.319412 1.775376 25 1 0 0.581095 0.583744 1.925605 26 1 0 -2.064834 2.120074 1.873461 27 1 0 -1.344993 1.267132 3.224049 28 6 0 5.000731 -1.481966 0.010546 29 1 0 4.997016 -1.732555 1.073305 30 1 0 5.927529 -0.936785 -0.198231 31 1 0 5.027907 -2.420828 -0.550984 32 6 0 3.935767 -0.400640 -1.945987 33 1 0 4.892586 0.101513 -2.126086 34 1 0 3.145297 0.218940 -2.365341 35 1 0 3.957408 -1.352311 -2.488844 36 6 0 2.504211 -1.219393 1.544943 37 1 0 3.102236 2.298839 -0.881023 38 1 0 2.398705 2.381925 0.727670 39 1 0 3.023992 -2.102594 1.934631 40 1 0 1.514427 -1.230189 2.000238 41 1 0 2.743911 0.806071 2.435740 42 1 0 4.225231 -0.125109 2.390255 43 16 0 -2.965245 -1.926468 -0.174030 44 16 0 -3.540271 0.993357 -0.519745 45 6 0 -4.710478 -1.418598 0.005216 46 6 0 -4.907026 -0.185190 -0.865911 47 1 0 -4.942549 -1.205964 1.052764 48 1 0 -5.333048 -2.253613 -0.329093 49 1 0 -5.852545 0.321554 -0.647910 50 1 0 -4.892162 -0.462425 -1.923026 51 1 0 -0.947198 2.434050 -1.671314 52 1 0 -0.029641 3.368672 -0.486952 53 1 0 -1.644625 2.815652 -0.084388 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4932589 0.1481198 0.1408700 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2525.4660188853 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2525.3852277951 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003240 0.000459 -0.002241 Ang= 0.45 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 26213808. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 2.73D-15 for 2636 898. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2124 1681. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88078201 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000788321 -0.000986137 -0.000847714 2 6 0.000338056 0.001726803 -0.000244649 3 6 -0.001401476 0.000462896 0.004073282 4 6 -0.000314810 -0.000696419 -0.001958136 5 6 0.000071254 0.000848409 -0.002184986 6 6 -0.001961206 0.000186792 0.002325708 7 6 -0.000827112 -0.000604603 0.001301324 8 6 0.001456606 0.000926984 -0.000751060 9 6 0.006992908 0.001582265 0.000721725 10 6 -0.001505020 0.001391709 -0.000576607 11 6 -0.001554218 -0.000454781 0.000995296 12 6 0.000067382 0.000161011 -0.000678129 13 6 -0.001065062 -0.000459795 0.000531873 14 6 -0.000570397 0.000391857 0.000067545 15 8 -0.004601144 -0.006390016 -0.000288842 16 1 -0.000133529 0.000020385 0.000265192 17 1 0.000267817 -0.000785406 -0.000389449 18 1 -0.000738105 -0.000611721 0.001470540 19 1 0.001149731 -0.000393395 -0.000139410 20 1 -0.000629759 -0.000835570 0.000029262 21 6 0.000498191 0.002565747 -0.001240022 22 1 0.000305730 -0.000171949 0.000304760 23 1 0.000599502 0.000561570 0.000566528 24 1 0.000098437 0.000054780 0.000222763 25 1 -0.001715766 0.000146602 0.001505369 26 1 -0.000612047 -0.000566396 0.000144094 27 1 0.000237568 0.000123666 -0.000178279 28 6 -0.000408158 -0.000117436 -0.000005486 29 1 -0.000277488 -0.001142503 0.000022723 30 1 0.000093453 -0.000032647 -0.000221400 31 1 -0.000406746 -0.000212623 0.000473693 32 6 0.000664921 0.000210120 -0.000096559 33 1 0.000028034 -0.000526777 -0.000361359 34 1 0.000136617 0.000044378 -0.000108753 35 1 0.000094077 0.000341080 -0.000208550 36 6 0.002880380 0.001396158 -0.002225998 37 1 -0.000688769 -0.000007992 0.000556433 38 1 0.000606512 0.000653194 -0.000619936 39 1 0.000548825 -0.000566063 -0.000318322 40 1 0.001353996 0.001019640 0.000110897 41 1 -0.000056647 0.000115728 -0.001133575 42 1 -0.000148155 0.000277332 -0.000069556 43 16 0.001880176 0.001350165 -0.001508690 44 16 0.001979249 -0.002125841 0.002529623 45 6 0.000461782 0.000510185 -0.000939010 46 6 -0.002044208 0.000362921 -0.000958846 47 1 -0.000418191 -0.000219156 0.000205518 48 1 0.000054960 -0.000326607 0.000123509 49 1 0.000132694 0.000258423 0.000940774 50 1 0.000629453 -0.000304378 0.000232001 51 1 -0.000409027 -0.000145699 -0.000490720 52 1 0.000088087 0.000440188 -0.000045711 53 1 -0.000441035 0.000552921 -0.000930679 ------------------------------------------------------------------- Cartesian Forces: Max 0.006992908 RMS 0.001266621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006183742 RMS 0.001105250 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.65D-04 DEPred=-2.89D-03 R= 2.65D-01 Trust test= 2.65D-01 RLast= 4.31D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00230 0.00290 0.00297 0.00337 Eigenvalues --- 0.00419 0.00448 0.00480 0.00597 0.00611 Eigenvalues --- 0.00986 0.01069 0.01336 0.01499 0.01738 Eigenvalues --- 0.01865 0.02056 0.02394 0.02701 0.03211 Eigenvalues --- 0.03411 0.03593 0.03909 0.03992 0.04061 Eigenvalues --- 0.04093 0.04198 0.04251 0.04425 0.04674 Eigenvalues --- 0.04759 0.04804 0.04833 0.04966 0.05040 Eigenvalues --- 0.05143 0.05166 0.05245 0.05258 0.05327 Eigenvalues --- 0.05443 0.05529 0.05618 0.05638 0.05725 Eigenvalues --- 0.05857 0.05862 0.05906 0.05996 0.06339 Eigenvalues --- 0.06412 0.06505 0.07051 0.07398 0.07571 Eigenvalues --- 0.07749 0.08088 0.08137 0.08236 0.08295 Eigenvalues --- 0.08447 0.08738 0.09360 0.09495 0.09674 Eigenvalues --- 0.09992 0.10070 0.10603 0.10723 0.10886 Eigenvalues --- 0.10944 0.11050 0.11469 0.12029 0.12351 Eigenvalues --- 0.12667 0.13732 0.14525 0.15219 0.15659 Eigenvalues --- 0.15906 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16013 0.16025 0.16505 Eigenvalues --- 0.17942 0.18673 0.19817 0.20192 0.20660 Eigenvalues --- 0.20729 0.21578 0.21701 0.23597 0.23700 Eigenvalues --- 0.24037 0.24225 0.24499 0.25241 0.25434 Eigenvalues --- 0.25534 0.26452 0.26512 0.26604 0.27238 Eigenvalues --- 0.27305 0.27482 0.28223 0.28461 0.28683 Eigenvalues --- 0.28894 0.28942 0.29993 0.30131 0.30552 Eigenvalues --- 0.32264 0.33495 0.33595 0.33807 0.33841 Eigenvalues --- 0.33862 0.33887 0.33961 0.33984 0.34003 Eigenvalues --- 0.34032 0.34041 0.34045 0.34053 0.34059 Eigenvalues --- 0.34076 0.34152 0.34169 0.34244 0.34285 Eigenvalues --- 0.34297 0.34305 0.34358 0.34390 0.34427 Eigenvalues --- 0.34491 0.34772 0.34874 0.35016 0.35429 Eigenvalues --- 0.36617 0.53998 0.86148 RFO step: Lambda=-3.12461504D-03 EMin= 2.24544102D-03 Quartic linear search produced a step of -0.41312. Iteration 1 RMS(Cart)= 0.08968585 RMS(Int)= 0.00178401 Iteration 2 RMS(Cart)= 0.00390651 RMS(Int)= 0.00037537 Iteration 3 RMS(Cart)= 0.00000487 RMS(Int)= 0.00037537 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96763 0.00083 -0.00664 0.01953 0.01323 2.98087 R2 2.88833 -0.00012 -0.00132 0.00418 0.00297 2.89130 R3 2.92632 0.00082 0.00127 -0.00124 0.00002 2.92634 R4 2.89678 0.00027 -0.00161 0.00632 0.00470 2.90148 R5 2.94394 -0.00125 -0.00211 -0.00193 -0.00426 2.93968 R6 2.96763 -0.00335 -0.00613 0.01162 0.00531 2.97294 R7 2.07147 0.00012 0.00080 -0.00160 -0.00080 2.07067 R8 2.52951 0.00069 0.00088 -0.00093 0.00044 2.52994 R9 2.86536 0.00059 -0.00074 0.00329 0.00278 2.86814 R10 2.95369 -0.00158 -0.00415 -0.00286 -0.00696 2.94673 R11 2.06443 0.00029 0.00009 0.00057 0.00067 2.06510 R12 2.06556 -0.00004 0.00154 -0.00354 -0.00200 2.06356 R13 2.83633 -0.00260 0.00002 -0.00614 -0.00609 2.83023 R14 2.05026 0.00086 0.00151 -0.00162 -0.00011 2.05015 R15 2.92355 -0.00131 -0.00333 0.00890 0.00514 2.92869 R16 2.06676 -0.00030 0.00226 -0.00528 -0.00302 2.06374 R17 2.06802 0.00079 -0.00023 0.00211 0.00188 2.06990 R18 2.97507 -0.00049 -0.00757 0.02544 0.01788 2.99294 R19 2.06978 -0.00028 0.00163 -0.00492 -0.00329 2.06649 R20 2.06424 -0.00053 0.00032 -0.00169 -0.00138 2.06286 R21 2.99725 -0.00207 -0.00250 0.00843 0.00506 3.00232 R22 2.96400 -0.00037 -0.00656 0.02333 0.01635 2.98035 R23 2.06378 0.00069 0.00143 -0.00060 0.00083 2.06461 R24 2.94430 0.00314 -0.00374 0.01941 0.01575 2.96005 R25 2.31184 0.00618 0.00200 0.00333 0.00533 2.31717 R26 2.91173 0.00018 -0.00148 0.00354 0.00190 2.91362 R27 2.94811 0.00069 0.00032 0.00125 0.00157 2.94968 R28 2.91991 0.00057 0.00058 -0.00001 0.00075 2.92066 R29 3.55110 -0.00066 -0.00240 0.00357 0.00125 3.55235 R30 3.58612 -0.00104 -0.00899 0.01520 0.00628 3.59240 R31 2.89824 -0.00207 -0.00140 0.00114 0.00019 2.89843 R32 2.07129 -0.00003 0.00121 -0.00295 -0.00174 2.06955 R33 2.06582 0.00013 0.00078 -0.00069 0.00009 2.06591 R34 2.90566 -0.00106 -0.00314 0.00695 0.00422 2.90988 R35 2.06981 0.00017 0.00049 -0.00074 -0.00025 2.06955 R36 2.05785 0.00226 0.00286 -0.00663 -0.00377 2.05408 R37 2.07075 -0.00054 0.00030 -0.00222 -0.00191 2.06884 R38 2.07042 0.00004 0.00040 -0.00063 -0.00024 2.07019 R39 2.05737 0.00051 0.00210 -0.00319 -0.00110 2.05627 R40 2.07115 -0.00010 0.00033 -0.00038 -0.00005 2.07110 R41 2.05840 0.00078 0.00132 -0.00268 -0.00136 2.05704 R42 2.06341 -0.00096 0.00091 -0.00393 -0.00302 2.06039 R43 2.06989 -0.00006 0.00054 -0.00143 -0.00089 2.06900 R44 2.06795 0.00038 -0.00004 0.00149 0.00145 2.06940 R45 2.07017 0.00013 -0.00005 0.00073 0.00068 2.07085 R46 2.05675 0.00017 0.00107 -0.00417 -0.00310 2.05365 R47 2.07082 -0.00017 0.00033 -0.00105 -0.00072 2.07009 R48 2.07188 -0.00071 0.00000 -0.00138 -0.00137 2.07051 R49 2.05892 0.00083 0.00057 -0.00072 -0.00015 2.05876 R50 3.45148 -0.00037 -0.00521 0.00850 0.00324 3.45472 R51 3.47259 0.00094 -0.00801 0.01831 0.01026 3.48284 R52 2.87759 -0.00031 -0.00066 -0.00319 -0.00393 2.87366 R53 2.06701 -0.00029 0.00047 -0.00158 -0.00111 2.06590 R54 2.06716 -0.00016 -0.00009 0.00005 -0.00004 2.06712 R55 2.06864 -0.00044 0.00051 -0.00238 -0.00187 2.06677 R56 2.06540 -0.00011 0.00057 -0.00109 -0.00052 2.06489 A1 1.66382 -0.00087 0.00463 -0.00673 -0.00209 1.66173 A2 1.92278 0.00037 0.00208 0.00526 0.00734 1.93012 A3 2.00044 0.00047 -0.00540 0.00685 0.00146 2.00190 A4 1.96138 0.00059 -0.00034 0.00291 0.00266 1.96404 A5 2.04449 0.00019 -0.00112 0.00306 0.00183 2.04632 A6 1.86653 -0.00066 0.00045 -0.00972 -0.00927 1.85726 A7 1.78758 0.00127 0.00233 0.00727 0.00971 1.79728 A8 2.00107 0.00032 0.00189 0.00111 0.00280 2.00386 A9 1.92864 -0.00039 0.00177 -0.00866 -0.00689 1.92175 A10 1.98002 -0.00227 -0.00782 0.00451 -0.00341 1.97662 A11 1.92820 0.00084 -0.00398 0.00880 0.00480 1.93300 A12 1.84037 0.00025 0.00531 -0.01229 -0.00676 1.83361 A13 2.17335 0.00103 -0.00611 0.00403 -0.00197 2.17138 A14 1.84541 0.00147 0.00548 0.00375 0.00922 1.85464 A15 2.20968 -0.00281 -0.00038 -0.01049 -0.01104 2.19864 A16 1.82587 0.00050 0.00086 0.00264 0.00342 1.82929 A17 1.95507 -0.00031 0.00067 -0.00310 -0.00237 1.95270 A18 1.91932 0.00017 0.00214 -0.00181 0.00033 1.91966 A19 1.96669 -0.00033 -0.00046 -0.00313 -0.00359 1.96310 A20 1.94095 -0.00041 0.00017 -0.00505 -0.00482 1.93613 A21 1.85746 0.00036 -0.00319 0.00991 0.00669 1.86415 A22 2.20200 -0.00414 -0.00242 -0.00230 -0.00555 2.19645 A23 2.06375 0.00194 0.00115 0.00206 0.00372 2.06746 A24 2.00744 0.00221 -0.00060 0.00301 0.00285 2.01029 A25 2.13639 -0.00092 -0.00502 0.01258 0.00587 2.14227 A26 1.88431 -0.00011 0.00027 -0.00331 -0.00281 1.88150 A27 1.86502 0.00060 0.00546 -0.00898 -0.00289 1.86213 A28 1.79571 0.00080 0.00408 -0.00031 0.00434 1.80004 A29 1.90083 -0.00036 0.00270 -0.01644 -0.01328 1.88755 A30 1.86582 0.00009 -0.00887 0.01970 0.01066 1.87648 A31 1.98508 0.00070 -0.00032 0.00555 0.00470 1.98978 A32 1.90658 -0.00075 -0.00220 -0.00620 -0.00785 1.89873 A33 1.93362 -0.00043 0.00135 -0.00872 -0.00762 1.92600 A34 1.84508 0.00188 0.00738 0.00384 0.01134 1.85642 A35 1.93106 -0.00156 -0.00332 -0.00330 -0.00641 1.92465 A36 1.85567 0.00025 -0.00284 0.00975 0.00682 1.86249 A37 1.99427 -0.00102 0.00614 -0.02225 -0.01673 1.97753 A38 1.88680 0.00206 0.00014 0.01188 0.01214 1.89894 A39 1.86945 0.00058 -0.00007 0.00769 0.00773 1.87718 A40 1.96957 -0.00155 -0.00251 -0.01999 -0.02285 1.94672 A41 1.85349 0.00007 -0.00203 0.01402 0.01231 1.86580 A42 1.88467 -0.00006 -0.00207 0.01186 0.00992 1.89459 A43 2.17094 -0.00478 -0.00808 0.02032 0.01019 2.18112 A44 2.06044 -0.00065 0.00601 -0.00102 0.00169 2.06213 A45 2.01358 0.00582 0.00816 0.01161 0.01645 2.03003 A46 1.89690 0.00074 0.01107 -0.00959 0.00082 1.89772 A47 1.94196 0.00092 0.00071 -0.01858 -0.01839 1.92357 A48 1.96789 -0.00239 -0.01593 0.03657 0.02122 1.98911 A49 2.03035 -0.00221 -0.00931 0.01694 0.00856 2.03891 A50 1.73618 0.00220 0.00807 -0.00624 0.00145 1.73763 A51 1.88287 0.00062 0.00477 -0.01450 -0.00974 1.87314 A52 1.93196 0.00073 0.00079 -0.00838 -0.00835 1.92361 A53 1.91072 0.00192 0.00431 0.01490 0.01951 1.93023 A54 1.96442 -0.00263 -0.00958 0.01285 0.00331 1.96773 A55 1.90025 -0.00113 -0.00437 0.01100 0.00679 1.90704 A56 1.92091 0.00084 0.00022 -0.00606 -0.00556 1.91535 A57 1.83218 0.00027 0.00910 -0.02450 -0.01548 1.81670 A58 1.97966 -0.00072 0.00213 -0.00699 -0.00489 1.97478 A59 1.88263 -0.00016 0.00471 -0.00880 -0.00404 1.87859 A60 1.90451 0.00136 0.00572 -0.00464 0.00103 1.90554 A61 1.89967 0.00064 -0.00278 0.00387 0.00092 1.90059 A62 1.93244 -0.00103 -0.00690 0.00953 0.00283 1.93527 A63 1.86048 -0.00004 -0.00310 0.00752 0.00451 1.86499 A64 1.96359 -0.00131 0.00278 -0.00673 -0.00460 1.95899 A65 1.91220 0.00080 0.00343 -0.00649 -0.00290 1.90930 A66 1.92544 -0.00013 -0.00097 0.00274 0.00197 1.92740 A67 1.90911 -0.00068 -0.00244 0.00172 -0.00041 1.90869 A68 1.89006 0.00154 -0.00046 0.00236 0.00198 1.89204 A69 1.86045 -0.00017 -0.00271 0.00728 0.00447 1.86492 A70 1.94861 0.00152 0.00169 0.00198 0.00345 1.95206 A71 1.91940 -0.00083 0.00052 -0.00591 -0.00532 1.91408 A72 1.89759 -0.00012 0.00183 -0.00255 -0.00068 1.89690 A73 1.93858 -0.00109 -0.00075 -0.00498 -0.00561 1.93296 A74 1.90371 0.00016 -0.00121 0.00676 0.00558 1.90929 A75 1.85298 0.00032 -0.00227 0.00501 0.00272 1.85570 A76 1.94011 -0.00027 0.00064 -0.00304 -0.00240 1.93771 A77 1.90589 0.00031 0.00485 -0.00774 -0.00288 1.90300 A78 1.96368 -0.00038 0.00186 -0.00330 -0.00143 1.96226 A79 1.88238 0.00029 -0.00285 0.00810 0.00525 1.88764 A80 1.90527 -0.00009 -0.00338 0.00495 0.00157 1.90683 A81 1.86324 0.00019 -0.00142 0.00169 0.00028 1.86352 A82 1.98784 0.00098 0.00127 0.00140 0.00267 1.99051 A83 1.92307 -0.00067 0.00353 -0.01261 -0.00907 1.91400 A84 1.90913 0.00064 0.00011 0.00539 0.00550 1.91463 A85 1.87824 -0.00020 -0.00324 0.00597 0.00273 1.88097 A86 1.87824 -0.00063 -0.00217 0.00264 0.00045 1.87869 A87 1.88410 -0.00018 0.00028 -0.00272 -0.00242 1.88168 A88 1.90272 0.00103 0.00216 0.00176 0.00393 1.90665 A89 1.97650 -0.00027 0.00029 0.00216 0.00244 1.97894 A90 1.92639 -0.00036 0.00277 -0.00887 -0.00608 1.92031 A91 1.88605 -0.00036 -0.00255 0.00198 -0.00058 1.88547 A92 1.87485 -0.00012 0.00182 -0.00446 -0.00261 1.87224 A93 1.89426 0.00009 -0.00455 0.00727 0.00273 1.89698 A94 1.79320 -0.00028 0.00200 -0.00038 0.00200 1.79520 A95 1.93173 -0.00013 -0.00299 0.00432 0.00125 1.93298 A96 1.96877 0.00089 0.00464 -0.00195 0.00253 1.97130 A97 1.94389 -0.00037 -0.00133 -0.00132 -0.00277 1.94111 A98 1.98026 -0.00047 -0.00322 -0.00037 -0.00366 1.97661 A99 1.84852 0.00034 0.00074 -0.00016 0.00063 1.84915 A100 1.65517 0.00045 -0.00103 0.01466 0.01400 1.66917 A101 1.73112 -0.00049 -0.00373 0.01186 0.00848 1.73960 A102 1.86755 -0.00068 0.00234 -0.00883 -0.00651 1.86105 A103 1.92920 -0.00010 -0.00071 -0.00139 -0.00207 1.92712 A104 1.87714 0.00022 0.00430 -0.00649 -0.00219 1.87495 A105 1.94232 0.00049 -0.00003 0.00387 0.00386 1.94617 A106 1.94981 0.00011 -0.00207 0.00380 0.00170 1.95151 A107 1.89687 -0.00006 -0.00362 0.00835 0.00473 1.90160 A108 1.89200 0.00044 0.00146 -0.00065 0.00084 1.89284 A109 1.88390 -0.00026 0.00327 -0.00823 -0.00499 1.87891 A110 1.91215 -0.00064 -0.00064 -0.00315 -0.00379 1.90836 A111 1.95251 -0.00049 -0.00004 -0.00534 -0.00539 1.94712 A112 1.92420 0.00066 0.00105 0.00365 0.00470 1.92890 A113 1.89841 0.00026 -0.00504 0.01332 0.00828 1.90669 D1 0.85605 -0.00171 -0.00722 -0.01324 -0.02036 0.83568 D2 -1.29637 0.00004 -0.00024 -0.02450 -0.02454 -1.32091 D3 2.91026 -0.00023 -0.00979 -0.00301 -0.01269 2.89757 D4 -1.17216 -0.00207 -0.00960 -0.01488 -0.02445 -1.19661 D5 2.95861 -0.00033 -0.00261 -0.02613 -0.02863 2.92998 D6 0.88206 -0.00059 -0.01216 -0.00464 -0.01677 0.86528 D7 3.00527 -0.00182 -0.00797 -0.01093 -0.01889 2.98639 D8 0.85286 -0.00008 -0.00098 -0.02219 -0.02307 0.82979 D9 -1.22369 -0.00034 -0.01053 -0.00070 -0.01121 -1.23491 D10 1.90739 0.00062 0.01456 -0.00827 0.00623 1.91363 D11 -0.90325 0.00209 0.01714 0.00185 0.01905 -0.88420 D12 -2.37938 0.00078 0.01910 -0.00487 0.01419 -2.36520 D13 1.09316 0.00225 0.02168 0.00524 0.02701 1.12016 D14 -0.20785 0.00054 0.01848 -0.01334 0.00508 -0.20277 D15 -3.01849 0.00202 0.02106 -0.00323 0.01790 -3.00060 D16 0.96655 -0.00042 0.00057 0.00119 0.00179 0.96834 D17 -1.14585 -0.00035 0.00128 0.00178 0.00309 -1.14276 D18 3.06878 -0.00011 -0.00127 0.00939 0.00816 3.07695 D19 -0.86545 0.00013 -0.00587 0.00500 -0.00092 -0.86637 D20 -2.97785 0.00020 -0.00516 0.00560 0.00038 -2.97747 D21 1.23678 0.00043 -0.00771 0.01320 0.00546 1.24224 D22 -3.13227 -0.00004 -0.00450 0.00653 0.00204 -3.13023 D23 1.03852 0.00004 -0.00380 0.00712 0.00334 1.04186 D24 -1.03003 0.00027 -0.00635 0.01473 0.00841 -1.02162 D25 1.13887 0.00033 -0.00977 0.02405 0.01430 1.15317 D26 -0.96130 0.00025 -0.00823 0.01891 0.01068 -0.95061 D27 -3.08897 0.00059 -0.00457 0.01449 0.00992 -3.07905 D28 3.06691 -0.00034 -0.00832 0.02220 0.01386 3.08077 D29 0.96675 -0.00043 -0.00678 0.01706 0.01024 0.97699 D30 -1.16092 -0.00008 -0.00312 0.01264 0.00948 -1.15144 D31 -0.99767 0.00003 -0.00925 0.02002 0.01081 -0.98686 D32 -3.09783 -0.00005 -0.00772 0.01488 0.00718 -3.09064 D33 1.05769 0.00029 -0.00406 0.01047 0.00642 1.06411 D34 -0.53470 0.00039 -0.00503 0.01845 0.01351 -0.52120 D35 -2.67039 0.00064 -0.00541 0.02232 0.01702 -2.65338 D36 1.55107 0.00028 -0.00325 0.01308 0.00993 1.56101 D37 1.63178 0.00037 -0.00553 0.02724 0.02158 1.65336 D38 -0.50391 0.00062 -0.00591 0.03110 0.02509 -0.47882 D39 -2.56563 0.00026 -0.00374 0.02187 0.01800 -2.54762 D40 -2.58923 -0.00022 -0.00654 0.02065 0.01406 -2.57518 D41 1.55826 0.00003 -0.00692 0.02451 0.01757 1.57583 D42 -0.50346 -0.00033 -0.00476 0.01528 0.01048 -0.49297 D43 0.62463 0.00049 -0.01226 0.07695 0.06471 0.68934 D44 -1.45081 0.00015 -0.01453 0.07130 0.05698 -1.39383 D45 2.83074 -0.00020 -0.00708 0.05457 0.04744 2.87819 D46 -1.42080 0.00026 -0.01092 0.06324 0.05241 -1.36839 D47 2.78695 -0.00008 -0.01319 0.05759 0.04468 2.83163 D48 0.78532 -0.00043 -0.00574 0.04086 0.03514 0.82046 D49 2.75005 0.00038 -0.00499 0.05800 0.05298 2.80303 D50 0.67462 0.00003 -0.00725 0.05235 0.04524 0.71986 D51 -1.32702 -0.00031 0.00019 0.03561 0.03571 -1.29131 D52 -2.67980 -0.00102 -0.00267 0.00143 -0.00088 -2.68068 D53 0.30216 -0.00068 -0.01613 0.02367 0.00775 0.30991 D54 0.06158 -0.00178 -0.00505 -0.00727 -0.01196 0.04962 D55 3.04354 -0.00145 -0.01850 0.01496 -0.00334 3.04021 D56 0.59253 -0.00097 -0.02066 0.01564 -0.00505 0.58748 D57 -1.48440 -0.00032 -0.01882 0.01536 -0.00351 -1.48791 D58 2.73122 -0.00125 -0.02075 0.01390 -0.00683 2.72438 D59 -2.20905 -0.00044 -0.01660 0.02231 0.00567 -2.20338 D60 1.99720 0.00021 -0.01476 0.02204 0.00721 2.00441 D61 -0.07037 -0.00072 -0.01669 0.02057 0.00389 -0.06648 D62 -0.01855 0.00050 0.01458 -0.01835 -0.00382 -0.02237 D63 2.04986 0.00001 0.01158 -0.01412 -0.00253 2.04733 D64 -2.14948 -0.00014 0.00938 -0.01553 -0.00622 -2.15570 D65 2.10953 0.00026 0.01571 -0.02220 -0.00652 2.10301 D66 -2.10524 -0.00023 0.01271 -0.01796 -0.00524 -2.11047 D67 -0.02139 -0.00038 0.01051 -0.01938 -0.00893 -0.03032 D68 -2.08973 0.00021 0.01143 -0.01518 -0.00376 -2.09348 D69 -0.02131 -0.00028 0.00843 -0.01094 -0.00247 -0.02378 D70 2.06253 -0.00043 0.00623 -0.01235 -0.00616 2.05638 D71 1.83705 -0.00149 -0.02877 0.00417 -0.02478 1.81228 D72 -2.38960 0.00080 -0.02117 0.00827 -0.01291 -2.40252 D73 -0.35106 0.00040 -0.02517 0.01133 -0.01369 -0.36475 D74 -1.14939 -0.00182 -0.01587 -0.01738 -0.03326 -1.18264 D75 0.90714 0.00047 -0.00827 -0.01329 -0.02139 0.88575 D76 2.94569 0.00007 -0.01227 -0.01022 -0.02217 2.92352 D77 1.71946 -0.00188 -0.00677 -0.11655 -0.12300 1.59646 D78 -1.72990 0.00068 0.02149 0.00643 0.02811 -1.70179 D79 -2.44613 -0.00192 -0.00613 -0.11307 -0.11907 -2.56520 D80 0.38769 0.00064 0.02214 0.00991 0.03204 0.41973 D81 -0.47072 -0.00159 -0.01315 -0.09748 -0.11031 -0.58103 D82 2.36310 0.00097 0.01511 0.02550 0.04080 2.40390 D83 -0.84243 0.00079 0.02221 -0.04847 -0.02575 -0.86818 D84 -3.05108 0.00194 0.02084 -0.01506 0.00690 -3.04418 D85 1.20512 0.00067 0.02322 -0.03884 -0.01515 1.18998 D86 -2.93414 0.00006 0.02015 -0.04658 -0.02642 -2.96056 D87 1.14041 0.00121 0.01877 -0.01317 0.00623 1.14663 D88 -0.88658 -0.00006 0.02116 -0.03695 -0.01582 -0.90240 D89 1.34704 -0.00050 0.02111 -0.05851 -0.03747 1.30956 D90 -0.86161 0.00065 0.01973 -0.02511 -0.00482 -0.86643 D91 -2.88859 -0.00062 0.02212 -0.04888 -0.02687 -2.91546 D92 0.98341 -0.00044 -0.00121 0.07801 0.07688 1.06029 D93 -1.27417 0.00118 0.00180 0.07731 0.07883 -1.19534 D94 2.89080 0.00140 0.00626 0.08362 0.09001 2.98081 D95 -3.13481 0.00026 0.00190 0.05958 0.06181 -3.07300 D96 0.89080 0.00188 0.00490 0.05888 0.06376 0.95456 D97 -1.22742 0.00210 0.00936 0.06520 0.07494 -1.15248 D98 -1.07329 -0.00063 -0.00325 0.07182 0.06882 -1.00447 D99 2.95232 0.00099 -0.00025 0.07112 0.07076 3.02308 D100 0.83410 0.00121 0.00421 0.07743 0.08194 0.91604 D101 1.34157 -0.00180 0.00121 -0.08512 -0.08433 1.25724 D102 -0.75330 -0.00209 0.00337 -0.10305 -0.10006 -0.85336 D103 -2.78379 -0.00207 -0.00479 -0.08995 -0.09540 -2.87919 D104 -0.88139 -0.00093 -0.00510 -0.05060 -0.05540 -0.93678 D105 -2.97626 -0.00123 -0.00294 -0.06853 -0.07113 -3.04739 D106 1.27644 -0.00121 -0.01110 -0.05542 -0.06647 1.20997 D107 -2.92456 -0.00008 0.00013 -0.06383 -0.06345 -2.98801 D108 1.26375 -0.00037 0.00229 -0.08176 -0.07918 1.18457 D109 -0.76674 -0.00035 -0.00588 -0.06865 -0.07452 -0.84126 D110 -2.41181 -0.00089 0.00029 -0.00630 -0.00489 -2.41670 D111 -0.20430 -0.00073 0.00338 -0.02664 -0.02257 -0.22687 D112 1.81090 0.00047 0.01006 -0.04072 -0.02968 1.78122 D113 1.03016 -0.00242 -0.02710 -0.12427 -0.15119 0.87897 D114 -3.04552 -0.00226 -0.02400 -0.14460 -0.16887 3.06879 D115 -1.03032 -0.00106 -0.01732 -0.15868 -0.17598 -1.20630 D116 -0.92269 -0.00094 0.00214 -0.04111 -0.03915 -0.96184 D117 -3.05029 0.00025 0.00091 -0.03415 -0.03350 -3.08379 D118 1.18994 0.00004 0.00275 -0.04075 -0.03837 1.15157 D119 -3.10751 -0.00095 -0.00611 -0.02543 -0.03115 -3.13866 D120 1.04807 0.00023 -0.00734 -0.01847 -0.02550 1.02257 D121 -0.99488 0.00003 -0.00550 -0.02507 -0.03036 -1.02524 D122 1.24445 -0.00291 -0.01412 -0.01730 -0.03108 1.21337 D123 -0.88315 -0.00173 -0.01535 -0.01033 -0.02543 -0.90859 D124 -2.92610 -0.00193 -0.01351 -0.01693 -0.03030 -2.95640 D125 -0.81556 -0.00025 0.01466 -0.05145 -0.03691 -0.85246 D126 -2.89030 -0.00063 0.01470 -0.05468 -0.04009 -2.93039 D127 1.32740 -0.00083 0.01208 -0.04965 -0.03768 1.28972 D128 1.19109 0.00089 0.02539 -0.05196 -0.02689 1.16420 D129 -0.88365 0.00050 0.02544 -0.05519 -0.03008 -0.91373 D130 -2.94914 0.00030 0.02281 -0.05016 -0.02766 -2.97680 D131 -2.96699 -0.00028 0.02081 -0.04169 -0.02045 -2.98744 D132 1.24145 -0.00067 0.02086 -0.04493 -0.02364 1.21781 D133 -0.82404 -0.00086 0.01824 -0.03989 -0.02122 -0.84526 D134 0.92357 -0.00059 -0.00154 0.01822 0.01632 0.93989 D135 -1.18183 -0.00083 -0.00270 0.02387 0.02100 -1.16083 D136 3.08673 -0.00141 -0.00467 0.02214 0.01732 3.10404 D137 3.02469 0.00152 0.00147 0.03846 0.03961 3.06431 D138 0.91930 0.00128 0.00031 0.04411 0.04429 0.96359 D139 -1.09533 0.00070 -0.00166 0.04239 0.04061 -1.05473 D140 -1.25910 0.00167 0.01000 0.01203 0.02189 -1.23721 D141 2.91869 0.00143 0.00884 0.01768 0.02656 2.94526 D142 0.90406 0.00085 0.00687 0.01596 0.02288 0.92694 D143 -2.69350 0.00181 0.02299 -0.03378 -0.01086 -2.70436 D144 1.47551 0.00043 0.02212 -0.03947 -0.01710 1.45841 D145 -0.58085 -0.00014 0.01922 -0.02481 -0.00575 -0.58659 D146 2.26555 0.00097 -0.01528 0.03735 0.02253 2.28808 D147 -1.85368 0.00065 -0.02087 0.03117 0.00993 -1.84374 D148 0.18861 -0.00011 -0.02088 0.02772 0.00688 0.19549 D149 -0.96735 0.00117 0.01099 0.00099 0.01196 -0.95539 D150 1.19281 0.00024 0.01160 -0.00828 0.00335 1.19615 D151 -3.06841 0.00010 0.01022 -0.00699 0.00328 -3.06513 D152 1.12840 0.00095 0.01639 -0.01196 0.00436 1.13276 D153 -2.99463 0.00002 0.01701 -0.02122 -0.00425 -2.99889 D154 -0.97267 -0.00012 0.01562 -0.01994 -0.00432 -0.97698 D155 -3.11521 0.00069 0.00721 0.00494 0.01203 -3.10318 D156 -0.95506 -0.00024 0.00783 -0.00432 0.00342 -0.95164 D157 1.06691 -0.00038 0.00644 -0.00304 0.00336 1.07027 D158 0.96265 -0.00059 -0.01077 0.01317 0.00237 0.96502 D159 -1.18664 0.00018 -0.01212 0.02301 0.01084 -1.17580 D160 3.06012 0.00033 -0.00821 0.01571 0.00743 3.06755 D161 3.09200 -0.00093 -0.00626 0.00157 -0.00468 3.08732 D162 0.94271 -0.00016 -0.00761 0.01141 0.00379 0.94650 D163 -1.09371 -0.00001 -0.00370 0.00411 0.00038 -1.09333 D164 -1.17011 -0.00064 -0.01102 0.01244 0.00151 -1.16861 D165 2.96378 0.00013 -0.01238 0.02228 0.00998 2.97376 D166 0.92736 0.00028 -0.00847 0.01498 0.00657 0.93392 D167 0.88807 -0.00018 -0.01303 0.01578 0.00284 0.89090 D168 -1.22949 -0.00029 -0.01403 0.01740 0.00339 -1.22610 D169 2.98538 -0.00030 -0.01183 0.01197 0.00016 2.98555 D170 0.38229 0.00028 0.01529 -0.02269 -0.00738 0.37490 D171 2.50038 -0.00021 0.01804 -0.03432 -0.01628 2.48410 D172 -1.71823 -0.00041 0.01351 -0.02486 -0.01135 -1.72958 D173 -0.83919 0.00007 -0.00484 0.01542 0.01055 -0.82864 D174 -2.91447 0.00040 -0.00980 0.02921 0.01938 -2.89508 D175 1.25382 -0.00005 -0.00410 0.01335 0.00924 1.26306 D176 1.27006 -0.00020 -0.00423 0.01038 0.00613 1.27619 D177 -0.80522 0.00014 -0.00920 0.02417 0.01497 -0.79025 D178 -2.92012 -0.00032 -0.00349 0.00831 0.00483 -2.91530 D179 -2.88937 0.00015 -0.01033 0.02654 0.01620 -2.87316 D180 1.31854 0.00049 -0.01529 0.04032 0.02504 1.34357 D181 -0.79637 0.00004 -0.00958 0.02447 0.01489 -0.78147 Item Value Threshold Converged? Maximum Force 0.006184 0.000450 NO RMS Force 0.001105 0.000300 NO Maximum Displacement 0.374511 0.001800 NO RMS Displacement 0.090151 0.001200 NO Predicted change in Energy=-2.745040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.797703 -0.646458 -0.408942 2 6 0 3.649392 0.715264 0.373317 3 6 0 2.479478 -1.239254 0.092866 4 6 0 3.264884 0.253718 1.808257 5 6 0 1.395409 -1.427021 -0.669949 6 6 0 2.618457 1.726402 -0.250995 7 6 0 -0.021816 -1.461102 -0.186828 8 6 0 -0.841507 -0.142815 -0.500893 9 6 0 1.264537 1.276469 -0.856245 10 6 0 -0.085601 1.185621 -0.067289 11 6 0 -2.259318 -0.251205 0.181318 12 6 0 -2.126886 -0.105642 1.714286 13 6 0 -0.000390 1.272546 1.469721 14 6 0 -1.384180 1.167995 2.137039 15 8 0 1.195132 1.127125 -2.071332 16 1 0 4.605013 1.251362 0.380909 17 1 0 1.515668 -1.426921 -1.748156 18 1 0 -0.546284 -2.277504 -0.691061 19 1 0 -0.053364 -1.680514 0.882049 20 1 0 -0.979693 -0.090745 -1.583413 21 6 0 -0.768160 2.496351 -0.569802 22 1 0 -1.575728 -0.976834 2.083907 23 1 0 -3.121641 -0.144805 2.166044 24 1 0 0.469570 2.219741 1.754914 25 1 0 0.629951 0.477831 1.860367 26 1 0 -1.995098 2.045748 1.902770 27 1 0 -1.263241 1.158715 3.225799 28 6 0 5.032364 -1.432921 0.096139 29 1 0 5.031442 -1.619276 1.170405 30 1 0 5.945789 -0.880123 -0.146355 31 1 0 5.083943 -2.403188 -0.408955 32 6 0 3.968976 -0.498633 -1.927581 33 1 0 4.925868 -0.007319 -2.136982 34 1 0 3.181299 0.085755 -2.395627 35 1 0 4.000582 -1.486728 -2.399461 36 6 0 2.491301 -1.084508 1.602662 37 1 0 3.108897 2.229830 -1.086863 38 1 0 2.415237 2.481995 0.515533 39 1 0 3.016152 -1.922480 2.074697 40 1 0 1.491994 -1.074628 2.036473 41 1 0 2.668304 1.005019 2.331575 42 1 0 4.166509 0.095632 2.403673 43 16 0 -3.060528 -1.904222 -0.217835 44 16 0 -3.493911 1.033493 -0.481397 45 6 0 -4.780954 -1.329712 0.010701 46 6 0 -4.932438 -0.066895 -0.822846 47 1 0 -4.981855 -1.138463 1.068156 48 1 0 -5.442094 -2.128484 -0.337752 49 1 0 -5.840415 0.482587 -0.558647 50 1 0 -4.956364 -0.311364 -1.887570 51 1 0 -0.999782 2.433684 -1.631147 52 1 0 -0.081610 3.337263 -0.419196 53 1 0 -1.676590 2.729689 -0.017327 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5017275 0.1470647 0.1407407 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2525.9529471062 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2525.8714242434 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.39D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 0.009996 -0.000647 0.001321 Ang= 1.16 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2931 2929. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.93D-15 for 2910 1495. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88069968 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000283901 0.000860366 -0.001305229 2 6 -0.001501688 -0.000118405 -0.002139337 3 6 -0.000745274 0.000053775 0.001158207 4 6 -0.000635126 -0.001596171 -0.000487155 5 6 0.000215541 -0.000375837 0.000092094 6 6 0.000580617 0.002999470 -0.001574372 7 6 0.001152768 0.001125236 -0.002984695 8 6 0.002521051 0.002815085 -0.000898872 9 6 -0.011773101 0.000258774 0.003524624 10 6 0.001265507 -0.001125075 0.000803381 11 6 -0.001830445 -0.000691514 -0.000104562 12 6 -0.000257706 -0.001121114 -0.001140894 13 6 0.000963394 -0.000561022 -0.000129689 14 6 -0.000637005 -0.000048913 0.000063151 15 8 0.004679362 0.000713909 -0.000506627 16 1 0.000491966 0.000237295 0.000397304 17 1 0.001046874 -0.001051616 -0.000332360 18 1 -0.001225073 0.001036710 -0.000921383 19 1 0.000119798 -0.000393402 -0.001356004 20 1 -0.000136865 0.000250276 -0.000128444 21 6 -0.001806948 -0.000545632 0.000868993 22 1 -0.000024949 0.000892514 0.000075844 23 1 0.000766445 0.000600227 0.000835554 24 1 0.000196856 0.000429221 0.000516170 25 1 0.000839285 0.000434820 -0.001072722 26 1 -0.000042266 0.000457502 0.000181655 27 1 0.000379281 -0.000226560 0.000270492 28 6 0.000990358 -0.000345356 -0.000335776 29 1 -0.000083281 0.000532368 0.000589893 30 1 -0.000057866 0.000051680 0.000738086 31 1 0.000168669 0.000270687 -0.000044173 32 6 0.000687004 0.001673754 0.000606379 33 1 0.000137485 0.000027136 -0.000318751 34 1 0.000445591 0.000445728 -0.001563571 35 1 -0.000005186 -0.000005160 -0.000721993 36 6 0.000436079 -0.000685159 -0.000174867 37 1 0.000705066 -0.000517748 0.000265292 38 1 0.001125823 -0.000372369 0.000488335 39 1 0.000022231 -0.000614025 0.000225656 40 1 -0.000679759 0.000220143 0.001482181 41 1 -0.000311216 -0.000417015 0.000232139 42 1 0.000257848 0.000403010 0.000673041 43 16 -0.000421373 -0.001153066 0.004036110 44 16 0.000224878 -0.001805059 -0.000526808 45 6 0.000323331 -0.001236738 0.000883546 46 6 -0.000203909 0.000155460 0.000964307 47 1 -0.000346395 0.000074644 -0.000044723 48 1 0.000009981 -0.000130328 0.000344762 49 1 0.000523875 -0.000087852 0.000032875 50 1 0.000540983 0.000043282 0.000005664 51 1 -0.000206540 -0.000844278 -0.001188948 52 1 0.000243592 -0.000118113 0.000210579 53 1 0.000586531 -0.000875544 -0.000564354 ------------------------------------------------------------------- Cartesian Forces: Max 0.011773101 RMS 0.001380169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006786149 RMS 0.001138445 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 8.23D-05 DEPred=-2.75D-03 R=-3.00D-02 Trust test=-3.00D-02 RLast= 5.56D-01 DXMaxT set to 2.52D-01 ITU= -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49878. Iteration 1 RMS(Cart)= 0.04513824 RMS(Int)= 0.00044568 Iteration 2 RMS(Cart)= 0.00097362 RMS(Int)= 0.00009770 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00009770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98087 -0.00240 -0.00660 0.00000 -0.00669 2.97417 R2 2.89130 -0.00171 -0.00148 0.00000 -0.00150 2.88981 R3 2.92634 0.00034 -0.00001 0.00000 -0.00001 2.92633 R4 2.90148 -0.00120 -0.00235 0.00000 -0.00235 2.89914 R5 2.93968 -0.00139 0.00212 0.00000 0.00217 2.94185 R6 2.97294 -0.00221 -0.00265 0.00000 -0.00261 2.97033 R7 2.07067 0.00041 0.00040 0.00000 0.00040 2.07107 R8 2.52994 0.00108 -0.00022 0.00000 -0.00032 2.52962 R9 2.86814 -0.00032 -0.00139 0.00000 -0.00144 2.86670 R10 2.94673 -0.00042 0.00347 0.00000 0.00347 2.95020 R11 2.06510 -0.00055 -0.00033 0.00000 -0.00033 2.06477 R12 2.06356 0.00068 0.00100 0.00000 0.00100 2.06456 R13 2.83023 0.00141 0.00304 0.00000 0.00304 2.83328 R14 2.05015 0.00095 0.00005 0.00000 0.00005 2.05020 R15 2.92869 -0.00212 -0.00256 0.00000 -0.00247 2.92622 R16 2.06374 0.00072 0.00150 0.00000 0.00150 2.06524 R17 2.06990 0.00072 -0.00094 0.00000 -0.00094 2.06897 R18 2.99294 -0.00302 -0.00892 0.00000 -0.00892 2.98403 R19 2.06649 0.00146 0.00164 0.00000 0.00164 2.06813 R20 2.06286 -0.00100 0.00069 0.00000 0.00069 2.06355 R21 3.00232 -0.00225 -0.00253 0.00000 -0.00232 3.00000 R22 2.98035 -0.00679 -0.00816 0.00000 -0.00806 2.97229 R23 2.06461 -0.00011 -0.00042 0.00000 -0.00042 2.06419 R24 2.96005 -0.00314 -0.00785 0.00000 -0.00788 2.95217 R25 2.31717 -0.00152 -0.00266 0.00000 -0.00266 2.31451 R26 2.91362 0.00052 -0.00095 0.00000 -0.00090 2.91272 R27 2.94968 -0.00015 -0.00078 0.00000 -0.00078 2.94889 R28 2.92066 0.00043 -0.00038 0.00000 -0.00043 2.92024 R29 3.55235 -0.00246 -0.00062 0.00000 -0.00063 3.55171 R30 3.59240 -0.00038 -0.00313 0.00000 -0.00314 3.58926 R31 2.89843 0.00025 -0.00009 0.00000 -0.00021 2.89822 R32 2.06955 0.00019 0.00087 0.00000 0.00087 2.07042 R33 2.06591 0.00002 -0.00005 0.00000 -0.00005 2.06586 R34 2.90988 -0.00003 -0.00210 0.00000 -0.00220 2.90768 R35 2.06955 0.00036 0.00013 0.00000 0.00013 2.06968 R36 2.05408 -0.00130 0.00188 0.00000 0.00188 2.05596 R37 2.06884 -0.00016 0.00095 0.00000 0.00095 2.06980 R38 2.07019 0.00003 0.00012 0.00000 0.00012 2.07030 R39 2.05627 0.00143 0.00055 0.00000 0.00055 2.05682 R40 2.07110 0.00034 0.00003 0.00000 0.00003 2.07112 R41 2.05704 -0.00028 0.00068 0.00000 0.00068 2.05772 R42 2.06039 0.00075 0.00151 0.00000 0.00151 2.06189 R43 2.06900 0.00037 0.00044 0.00000 0.00044 2.06944 R44 2.06940 -0.00024 -0.00073 0.00000 -0.00073 2.06868 R45 2.07085 -0.00015 -0.00034 0.00000 -0.00034 2.07051 R46 2.05365 0.00156 0.00155 0.00000 0.00155 2.05519 R47 2.07009 0.00008 0.00036 0.00000 0.00036 2.07045 R48 2.07051 0.00001 0.00068 0.00000 0.00068 2.07119 R49 2.05876 -0.00075 0.00008 0.00000 0.00008 2.05884 R50 3.45472 -0.00079 -0.00161 0.00000 -0.00161 3.45310 R51 3.48284 -0.00124 -0.00512 0.00000 -0.00511 3.47774 R52 2.87366 0.00046 0.00196 0.00000 0.00197 2.87563 R53 2.06590 -0.00006 0.00055 0.00000 0.00055 2.06645 R54 2.06712 -0.00023 0.00002 0.00000 0.00002 2.06714 R55 2.06677 0.00020 0.00093 0.00000 0.00093 2.06770 R56 2.06489 -0.00023 0.00026 0.00000 0.00026 2.06515 A1 1.66173 0.00149 0.00104 0.00000 0.00107 1.66281 A2 1.93012 -0.00092 -0.00366 0.00000 -0.00366 1.92646 A3 2.00190 -0.00140 -0.00073 0.00000 -0.00076 2.00115 A4 1.96404 -0.00076 -0.00133 0.00000 -0.00136 1.96269 A5 2.04632 -0.00116 -0.00091 0.00000 -0.00090 2.04542 A6 1.85726 0.00239 0.00463 0.00000 0.00464 1.86190 A7 1.79728 -0.00076 -0.00484 0.00000 -0.00486 1.79243 A8 2.00386 -0.00273 -0.00139 0.00000 -0.00136 2.00250 A9 1.92175 0.00148 0.00344 0.00000 0.00344 1.92519 A10 1.97662 0.00408 0.00170 0.00000 0.00174 1.97836 A11 1.93300 -0.00106 -0.00239 0.00000 -0.00240 1.93060 A12 1.83361 -0.00097 0.00337 0.00000 0.00333 1.83694 A13 2.17138 -0.00184 0.00098 0.00000 0.00095 2.17233 A14 1.85464 -0.00136 -0.00460 0.00000 -0.00455 1.85008 A15 2.19864 0.00325 0.00551 0.00000 0.00551 2.20415 A16 1.82929 0.00026 -0.00171 0.00000 -0.00166 1.82763 A17 1.95270 0.00035 0.00118 0.00000 0.00116 1.95386 A18 1.91966 -0.00046 -0.00017 0.00000 -0.00018 1.91948 A19 1.96310 -0.00031 0.00179 0.00000 0.00178 1.96488 A20 1.93613 0.00026 0.00240 0.00000 0.00238 1.93852 A21 1.86415 -0.00010 -0.00334 0.00000 -0.00333 1.86082 A22 2.19645 0.00289 0.00277 0.00000 0.00299 2.19944 A23 2.06746 -0.00151 -0.00185 0.00000 -0.00197 2.06549 A24 2.01029 -0.00143 -0.00142 0.00000 -0.00152 2.00878 A25 2.14227 -0.00058 -0.00293 0.00000 -0.00253 2.13974 A26 1.88150 -0.00109 0.00140 0.00000 0.00133 1.88283 A27 1.86213 0.00115 0.00144 0.00000 0.00130 1.86344 A28 1.80004 -0.00031 -0.00216 0.00000 -0.00229 1.79775 A29 1.88755 0.00116 0.00662 0.00000 0.00650 1.89405 A30 1.87648 -0.00048 -0.00532 0.00000 -0.00528 1.87120 A31 1.98978 -0.00376 -0.00235 0.00000 -0.00214 1.98764 A32 1.89873 0.00156 0.00392 0.00000 0.00376 1.90249 A33 1.92600 0.00175 0.00380 0.00000 0.00385 1.92984 A34 1.85642 -0.00003 -0.00566 0.00000 -0.00570 1.85072 A35 1.92465 0.00143 0.00320 0.00000 0.00312 1.92776 A36 1.86249 -0.00084 -0.00340 0.00000 -0.00337 1.85912 A37 1.97753 0.00211 0.00835 0.00000 0.00850 1.98604 A38 1.89894 -0.00225 -0.00605 0.00000 -0.00610 1.89284 A39 1.87718 -0.00098 -0.00385 0.00000 -0.00387 1.87331 A40 1.94672 0.00098 0.01140 0.00000 0.01149 1.95821 A41 1.86580 -0.00044 -0.00614 0.00000 -0.00622 1.85958 A42 1.89459 0.00053 -0.00495 0.00000 -0.00498 1.88961 A43 2.18112 0.00143 -0.00508 0.00000 -0.00455 2.17658 A44 2.06213 -0.00075 -0.00084 0.00000 0.00005 2.06219 A45 2.03003 -0.00108 -0.00821 0.00000 -0.00731 2.02272 A46 1.89772 0.00005 -0.00041 0.00000 -0.00027 1.89745 A47 1.92357 0.00025 0.00917 0.00000 0.00930 1.93287 A48 1.98911 -0.00071 -0.01058 0.00000 -0.01071 1.97839 A49 2.03891 0.00050 -0.00427 0.00000 -0.00448 2.03442 A50 1.73763 -0.00108 -0.00072 0.00000 -0.00067 1.73696 A51 1.87314 0.00084 0.00486 0.00000 0.00486 1.87800 A52 1.92361 0.00151 0.00416 0.00000 0.00437 1.92798 A53 1.93023 -0.00301 -0.00973 0.00000 -0.00983 1.92040 A54 1.96773 -0.00120 -0.00165 0.00000 -0.00167 1.96606 A55 1.90704 0.00050 -0.00339 0.00000 -0.00343 1.90362 A56 1.91535 -0.00014 0.00277 0.00000 0.00271 1.91806 A57 1.81670 0.00238 0.00772 0.00000 0.00775 1.82445 A58 1.97478 -0.00088 0.00244 0.00000 0.00245 1.97723 A59 1.87859 0.00044 0.00202 0.00000 0.00200 1.88059 A60 1.90554 0.00122 -0.00051 0.00000 -0.00051 1.90503 A61 1.90059 -0.00009 -0.00046 0.00000 -0.00041 1.90018 A62 1.93527 -0.00031 -0.00141 0.00000 -0.00146 1.93381 A63 1.86499 -0.00035 -0.00225 0.00000 -0.00225 1.86275 A64 1.95899 -0.00004 0.00229 0.00000 0.00247 1.96146 A65 1.90930 0.00023 0.00145 0.00000 0.00140 1.91070 A66 1.92740 0.00042 -0.00098 0.00000 -0.00103 1.92637 A67 1.90869 0.00021 0.00021 0.00000 0.00013 1.90882 A68 1.89204 -0.00074 -0.00099 0.00000 -0.00101 1.89103 A69 1.86492 -0.00008 -0.00223 0.00000 -0.00220 1.86272 A70 1.95206 -0.00096 -0.00172 0.00000 -0.00165 1.95040 A71 1.91408 0.00037 0.00265 0.00000 0.00264 1.91672 A72 1.89690 0.00047 0.00034 0.00000 0.00033 1.89723 A73 1.93296 0.00044 0.00280 0.00000 0.00277 1.93573 A74 1.90929 0.00001 -0.00278 0.00000 -0.00279 1.90650 A75 1.85570 -0.00030 -0.00136 0.00000 -0.00135 1.85435 A76 1.93771 -0.00008 0.00120 0.00000 0.00120 1.93890 A77 1.90300 -0.00029 0.00144 0.00000 0.00144 1.90444 A78 1.96226 0.00161 0.00071 0.00000 0.00071 1.96297 A79 1.88764 0.00003 -0.00262 0.00000 -0.00262 1.88502 A80 1.90683 -0.00085 -0.00078 0.00000 -0.00078 1.90605 A81 1.86352 -0.00047 -0.00014 0.00000 -0.00014 1.86338 A82 1.99051 0.00016 -0.00133 0.00000 -0.00133 1.98918 A83 1.91400 0.00084 0.00452 0.00000 0.00452 1.91852 A84 1.91463 -0.00025 -0.00274 0.00000 -0.00274 1.91189 A85 1.88097 -0.00055 -0.00136 0.00000 -0.00136 1.87961 A86 1.87869 -0.00011 -0.00022 0.00000 -0.00022 1.87847 A87 1.88168 -0.00013 0.00121 0.00000 0.00121 1.88289 A88 1.90665 0.00045 -0.00196 0.00000 -0.00196 1.90469 A89 1.97894 -0.00094 -0.00122 0.00000 -0.00121 1.97773 A90 1.92031 0.00050 0.00303 0.00000 0.00303 1.92334 A91 1.88547 0.00020 0.00029 0.00000 0.00029 1.88576 A92 1.87224 0.00003 0.00130 0.00000 0.00130 1.87354 A93 1.89698 -0.00020 -0.00136 0.00000 -0.00136 1.89562 A94 1.79520 0.00000 -0.00100 0.00000 -0.00105 1.79415 A95 1.93298 -0.00002 -0.00062 0.00000 -0.00061 1.93237 A96 1.97130 0.00030 -0.00126 0.00000 -0.00124 1.97006 A97 1.94111 -0.00001 0.00138 0.00000 0.00141 1.94252 A98 1.97661 -0.00007 0.00182 0.00000 0.00183 1.97844 A99 1.84915 -0.00020 -0.00031 0.00000 -0.00032 1.84883 A100 1.66917 -0.00185 -0.00698 0.00000 -0.00701 1.66216 A101 1.73960 -0.00183 -0.00423 0.00000 -0.00424 1.73535 A102 1.86105 0.00080 0.00325 0.00000 0.00326 1.86431 A103 1.92712 -0.00024 0.00103 0.00000 0.00103 1.92815 A104 1.87495 -0.00056 0.00109 0.00000 0.00109 1.87604 A105 1.94617 -0.00001 -0.00192 0.00000 -0.00193 1.94424 A106 1.95151 0.00007 -0.00085 0.00000 -0.00084 1.95067 A107 1.90160 -0.00007 -0.00236 0.00000 -0.00235 1.89925 A108 1.89284 0.00043 -0.00042 0.00000 -0.00041 1.89243 A109 1.87891 -0.00057 0.00249 0.00000 0.00249 1.88140 A110 1.90836 -0.00029 0.00189 0.00000 0.00189 1.91025 A111 1.94712 0.00066 0.00269 0.00000 0.00268 1.94981 A112 1.92890 -0.00009 -0.00234 0.00000 -0.00234 1.92656 A113 1.90669 -0.00016 -0.00413 0.00000 -0.00413 1.90256 D1 0.83568 0.00051 0.01016 0.00000 0.01014 0.84582 D2 -1.32091 -0.00245 0.01224 0.00000 0.01218 -1.30874 D3 2.89757 -0.00045 0.00633 0.00000 0.00630 2.90388 D4 -1.19661 0.00093 0.01219 0.00000 0.01220 -1.18441 D5 2.92998 -0.00203 0.01428 0.00000 0.01424 2.94422 D6 0.86528 -0.00004 0.00837 0.00000 0.00836 0.87365 D7 2.98639 -0.00051 0.00942 0.00000 0.00943 2.99581 D8 0.82979 -0.00347 0.01150 0.00000 0.01146 0.84126 D9 -1.23491 -0.00148 0.00559 0.00000 0.00559 -1.22932 D10 1.91363 0.00030 -0.00311 0.00000 -0.00310 1.91053 D11 -0.88420 -0.00057 -0.00950 0.00000 -0.00953 -0.89373 D12 -2.36520 -0.00021 -0.00708 0.00000 -0.00706 -2.37226 D13 1.12016 -0.00108 -0.01347 0.00000 -0.01350 1.10667 D14 -0.20277 0.00148 -0.00253 0.00000 -0.00252 -0.20529 D15 -3.00060 0.00062 -0.00893 0.00000 -0.00895 -3.00955 D16 0.96834 0.00061 -0.00089 0.00000 -0.00088 0.96746 D17 -1.14276 0.00060 -0.00154 0.00000 -0.00153 -1.14429 D18 3.07695 0.00041 -0.00407 0.00000 -0.00406 3.07288 D19 -0.86637 -0.00029 0.00046 0.00000 0.00046 -0.86592 D20 -2.97747 -0.00030 -0.00019 0.00000 -0.00020 -2.97766 D21 1.24224 -0.00050 -0.00272 0.00000 -0.00273 1.23951 D22 -3.13023 -0.00010 -0.00102 0.00000 -0.00102 -3.13125 D23 1.04186 -0.00011 -0.00167 0.00000 -0.00167 1.04019 D24 -1.02162 -0.00031 -0.00420 0.00000 -0.00420 -1.02582 D25 1.15317 -0.00039 -0.00713 0.00000 -0.00715 1.14602 D26 -0.95061 -0.00034 -0.00533 0.00000 -0.00534 -0.95595 D27 -3.07905 0.00021 -0.00495 0.00000 -0.00496 -3.08401 D28 3.08077 -0.00023 -0.00691 0.00000 -0.00689 3.07388 D29 0.97699 -0.00018 -0.00511 0.00000 -0.00509 0.97190 D30 -1.15144 0.00037 -0.00473 0.00000 -0.00471 -1.15615 D31 -0.98686 -0.00007 -0.00539 0.00000 -0.00540 -0.99226 D32 -3.09064 -0.00002 -0.00358 0.00000 -0.00359 -3.09423 D33 1.06411 0.00053 -0.00320 0.00000 -0.00321 1.06090 D34 -0.52120 0.00051 -0.00674 0.00000 -0.00675 -0.52795 D35 -2.65338 0.00053 -0.00849 0.00000 -0.00851 -2.66189 D36 1.56101 0.00073 -0.00495 0.00000 -0.00497 1.55603 D37 1.65336 -0.00102 -0.01076 0.00000 -0.01073 1.64263 D38 -0.47882 -0.00100 -0.01251 0.00000 -0.01249 -0.49131 D39 -2.54762 -0.00079 -0.00898 0.00000 -0.00895 -2.55657 D40 -2.57518 -0.00031 -0.00701 0.00000 -0.00700 -2.58218 D41 1.57583 -0.00029 -0.00876 0.00000 -0.00876 1.56707 D42 -0.49297 -0.00008 -0.00523 0.00000 -0.00522 -0.49819 D43 0.68934 -0.00178 -0.03228 0.00000 -0.03226 0.65708 D44 -1.39383 0.00007 -0.02842 0.00000 -0.02845 -1.42227 D45 2.87819 0.00058 -0.02366 0.00000 -0.02363 2.85456 D46 -1.36839 -0.00184 -0.02614 0.00000 -0.02616 -1.39455 D47 2.83163 0.00000 -0.02228 0.00000 -0.02234 2.80928 D48 0.82046 0.00052 -0.01753 0.00000 -0.01753 0.80293 D49 2.80303 -0.00223 -0.02642 0.00000 -0.02642 2.77660 D50 0.71986 -0.00038 -0.02257 0.00000 -0.02260 0.69725 D51 -1.29131 0.00013 -0.01781 0.00000 -0.01779 -1.30910 D52 -2.68068 0.00155 0.00044 0.00000 0.00030 -2.68038 D53 0.30991 0.00100 -0.00386 0.00000 -0.00395 0.30596 D54 0.04962 0.00141 0.00597 0.00000 0.00584 0.05547 D55 3.04021 0.00085 0.00166 0.00000 0.00160 3.04181 D56 0.58748 0.00010 0.00252 0.00000 0.00254 0.59002 D57 -1.48791 0.00013 0.00175 0.00000 0.00177 -1.48614 D58 2.72438 0.00019 0.00341 0.00000 0.00342 2.72780 D59 -2.20338 0.00054 -0.00283 0.00000 -0.00282 -2.20620 D60 2.00441 0.00056 -0.00360 0.00000 -0.00359 2.00082 D61 -0.06648 0.00062 -0.00194 0.00000 -0.00195 -0.06843 D62 -0.02237 -0.00054 0.00191 0.00000 0.00191 -0.02047 D63 2.04733 -0.00057 0.00126 0.00000 0.00126 2.04859 D64 -2.15570 -0.00087 0.00310 0.00000 0.00311 -2.15259 D65 2.10301 -0.00013 0.00325 0.00000 0.00326 2.10627 D66 -2.11047 -0.00015 0.00261 0.00000 0.00262 -2.10786 D67 -0.03032 -0.00046 0.00445 0.00000 0.00446 -0.02585 D68 -2.09348 -0.00028 0.00187 0.00000 0.00187 -2.09161 D69 -0.02378 -0.00030 0.00123 0.00000 0.00122 -0.02256 D70 2.05638 -0.00061 0.00307 0.00000 0.00307 2.05945 D71 1.81228 0.00134 0.01236 0.00000 0.01239 1.82467 D72 -2.40252 0.00001 0.00644 0.00000 0.00645 -2.39607 D73 -0.36475 0.00090 0.00683 0.00000 0.00679 -0.35796 D74 -1.18264 0.00190 0.01659 0.00000 0.01657 -1.16608 D75 0.88575 0.00056 0.01067 0.00000 0.01062 0.89637 D76 2.92352 0.00145 0.01106 0.00000 0.01096 2.93448 D77 1.59646 0.00427 0.06135 0.00000 0.06131 1.65777 D78 -1.70179 0.00096 -0.01402 0.00000 -0.01405 -1.71584 D79 -2.56520 0.00212 0.05939 0.00000 0.05939 -2.50582 D80 0.41973 -0.00118 -0.01598 0.00000 -0.01597 0.40376 D81 -0.58103 0.00190 0.05502 0.00000 0.05497 -0.52607 D82 2.40390 -0.00140 -0.02035 0.00000 -0.02039 2.38351 D83 -0.86818 0.00003 0.01284 0.00000 0.01271 -0.85548 D84 -3.04418 -0.00103 -0.00344 0.00000 -0.00373 -3.04790 D85 1.18998 0.00008 0.00755 0.00000 0.00743 1.19741 D86 -2.96056 0.00035 0.01318 0.00000 0.01317 -2.94739 D87 1.14663 -0.00071 -0.00311 0.00000 -0.00327 1.14337 D88 -0.90240 0.00040 0.00789 0.00000 0.00789 -0.89450 D89 1.30956 0.00064 0.01869 0.00000 0.01870 1.32827 D90 -0.86643 -0.00041 0.00241 0.00000 0.00227 -0.86416 D91 -2.91546 0.00069 0.01340 0.00000 0.01343 -2.90203 D92 1.06029 0.00032 -0.03835 0.00000 -0.03836 1.02193 D93 -1.19534 -0.00054 -0.03932 0.00000 -0.03924 -1.23458 D94 2.98081 -0.00133 -0.04489 0.00000 -0.04489 2.93592 D95 -3.07300 -0.00033 -0.03083 0.00000 -0.03093 -3.10393 D96 0.95456 -0.00119 -0.03180 0.00000 -0.03180 0.92276 D97 -1.15248 -0.00197 -0.03738 0.00000 -0.03746 -1.18994 D98 -1.00447 0.00060 -0.03432 0.00000 -0.03440 -1.03887 D99 3.02308 -0.00027 -0.03530 0.00000 -0.03527 2.98781 D100 0.91604 -0.00105 -0.04087 0.00000 -0.04093 0.87512 D101 1.25724 0.00209 0.04206 0.00000 0.04217 1.29941 D102 -0.85336 0.00244 0.04991 0.00000 0.05001 -0.80335 D103 -2.87919 0.00217 0.04758 0.00000 0.04773 -2.83146 D104 -0.93678 0.00035 0.02763 0.00000 0.02756 -0.90923 D105 -3.04739 0.00070 0.03548 0.00000 0.03540 -3.01199 D106 1.20997 0.00043 0.03315 0.00000 0.03312 1.24310 D107 -2.98801 -0.00001 0.03165 0.00000 0.03159 -2.95643 D108 1.18457 0.00034 0.03949 0.00000 0.03943 1.22400 D109 -0.84126 0.00007 0.03717 0.00000 0.03715 -0.80410 D110 -2.41670 -0.00137 0.00244 0.00000 0.00214 -2.41456 D111 -0.22687 -0.00060 0.01126 0.00000 0.01109 -0.21578 D112 1.78122 -0.00007 0.01481 0.00000 0.01459 1.79581 D113 0.87897 0.00186 0.07541 0.00000 0.07537 0.95434 D114 3.06879 0.00263 0.08423 0.00000 0.08433 -3.13006 D115 -1.20630 0.00316 0.08778 0.00000 0.08783 -1.11848 D116 -0.96184 0.00088 0.01953 0.00000 0.01956 -0.94228 D117 -3.08379 0.00048 0.01671 0.00000 0.01677 -3.06702 D118 1.15157 0.00019 0.01914 0.00000 0.01922 1.17080 D119 -3.13866 0.00020 0.01553 0.00000 0.01543 -3.12323 D120 1.02257 -0.00020 0.01272 0.00000 0.01264 1.03521 D121 -1.02524 -0.00049 0.01514 0.00000 0.01509 -1.01015 D122 1.21337 0.00072 0.01550 0.00000 0.01543 1.22879 D123 -0.90859 0.00032 0.01269 0.00000 0.01264 -0.89595 D124 -2.95640 0.00003 0.01511 0.00000 0.01509 -2.94131 D125 -0.85246 0.00038 0.01841 0.00000 0.01843 -0.83404 D126 -2.93039 0.00058 0.02000 0.00000 0.02002 -2.91037 D127 1.28972 0.00037 0.01879 0.00000 0.01881 1.30853 D128 1.16420 -0.00047 0.01341 0.00000 0.01351 1.17771 D129 -0.91373 -0.00027 0.01500 0.00000 0.01510 -0.89863 D130 -2.97680 -0.00048 0.01380 0.00000 0.01389 -2.96291 D131 -2.98744 -0.00009 0.01020 0.00000 0.01009 -2.97736 D132 1.21781 0.00011 0.01179 0.00000 0.01168 1.22949 D133 -0.84526 -0.00010 0.01058 0.00000 0.01047 -0.83479 D134 0.93989 0.00019 -0.00814 0.00000 -0.00805 0.93184 D135 -1.16083 0.00055 -0.01047 0.00000 -0.01043 -1.17126 D136 3.10404 0.00009 -0.00864 0.00000 -0.00859 3.09545 D137 3.06431 -0.00226 -0.01976 0.00000 -0.01970 3.04461 D138 0.96359 -0.00191 -0.02209 0.00000 -0.02207 0.94151 D139 -1.05473 -0.00236 -0.02025 0.00000 -0.02024 -1.07496 D140 -1.23721 0.00078 -0.01092 0.00000 -0.01087 -1.24808 D141 2.94526 0.00113 -0.01325 0.00000 -0.01325 2.93201 D142 0.92694 0.00067 -0.01141 0.00000 -0.01141 0.91553 D143 -2.70436 0.00080 0.00542 0.00000 0.00545 -2.69891 D144 1.45841 0.00052 0.00853 0.00000 0.00847 1.46688 D145 -0.58659 -0.00079 0.00287 0.00000 0.00288 -0.58371 D146 2.28808 -0.00162 -0.01124 0.00000 -0.01133 2.27675 D147 -1.84374 -0.00061 -0.00496 0.00000 -0.00485 -1.84859 D148 0.19549 0.00116 -0.00343 0.00000 -0.00343 0.19206 D149 -0.95539 0.00023 -0.00596 0.00000 -0.00596 -0.96135 D150 1.19615 0.00041 -0.00167 0.00000 -0.00167 1.19448 D151 -3.06513 0.00052 -0.00164 0.00000 -0.00165 -3.06678 D152 1.13276 0.00016 -0.00217 0.00000 -0.00215 1.13061 D153 -2.99889 0.00034 0.00212 0.00000 0.00214 -2.99675 D154 -0.97698 0.00045 0.00215 0.00000 0.00216 -0.97482 D155 -3.10318 -0.00049 -0.00600 0.00000 -0.00598 -3.10916 D156 -0.95164 -0.00032 -0.00171 0.00000 -0.00169 -0.95333 D157 1.07027 -0.00021 -0.00168 0.00000 -0.00167 1.06859 D158 0.96502 0.00004 -0.00118 0.00000 -0.00117 0.96385 D159 -1.17580 -0.00008 -0.00541 0.00000 -0.00539 -1.18119 D160 3.06755 0.00001 -0.00371 0.00000 -0.00369 3.06387 D161 3.08732 0.00045 0.00233 0.00000 0.00234 3.08966 D162 0.94650 0.00033 -0.00189 0.00000 -0.00188 0.94462 D163 -1.09333 0.00042 -0.00019 0.00000 -0.00018 -1.09351 D164 -1.16861 0.00005 -0.00075 0.00000 -0.00077 -1.16938 D165 2.97376 -0.00007 -0.00498 0.00000 -0.00500 2.96876 D166 0.93392 0.00002 -0.00328 0.00000 -0.00329 0.93063 D167 0.89090 -0.00023 -0.00141 0.00000 -0.00143 0.88947 D168 -1.22610 -0.00057 -0.00169 0.00000 -0.00170 -1.22780 D169 2.98555 -0.00001 -0.00008 0.00000 -0.00009 2.98545 D170 0.37490 -0.00098 0.00368 0.00000 0.00370 0.37860 D171 2.48410 -0.00028 0.00812 0.00000 0.00813 2.49222 D172 -1.72958 -0.00096 0.00566 0.00000 0.00566 -1.72391 D173 -0.82864 -0.00011 -0.00526 0.00000 -0.00527 -0.83390 D174 -2.89508 -0.00007 -0.00967 0.00000 -0.00967 -2.90475 D175 1.26306 -0.00026 -0.00461 0.00000 -0.00461 1.25845 D176 1.27619 0.00009 -0.00306 0.00000 -0.00306 1.27313 D177 -0.79025 0.00013 -0.00746 0.00000 -0.00746 -0.79772 D178 -2.91530 -0.00005 -0.00241 0.00000 -0.00240 -2.91770 D179 -2.87316 0.00004 -0.00808 0.00000 -0.00809 -2.88125 D180 1.34357 0.00008 -0.01249 0.00000 -0.01249 1.33108 D181 -0.78147 -0.00010 -0.00743 0.00000 -0.00743 -0.78890 Item Value Threshold Converged? Maximum Force 0.006786 0.000450 NO RMS Force 0.001138 0.000300 NO Maximum Displacement 0.188500 0.001800 NO RMS Displacement 0.045060 0.001200 NO Predicted change in Energy=-1.254593D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.787649 -0.647863 -0.425714 2 6 0 3.655368 0.685333 0.400203 3 6 0 2.467387 -1.246421 0.061268 4 6 0 3.288082 0.171421 1.823050 5 6 0 1.377176 -1.397024 -0.700736 6 6 0 2.618581 1.716283 -0.176738 7 6 0 -0.040298 -1.436442 -0.213772 8 6 0 -0.849626 -0.109762 -0.493765 9 6 0 1.275278 1.281461 -0.812575 10 6 0 -0.087355 1.210793 -0.051808 11 6 0 -2.262616 -0.235845 0.185558 12 6 0 -2.141971 -0.073575 1.717593 13 6 0 -0.025314 1.317126 1.484614 14 6 0 -1.415266 1.210574 2.135929 15 8 0 1.210633 1.208387 -2.033471 16 1 0 4.612763 1.218459 0.417706 17 1 0 1.492368 -1.354946 -1.778704 18 1 0 -0.575490 -2.233653 -0.738896 19 1 0 -0.074241 -1.687125 0.848506 20 1 0 -0.994260 -0.038672 -1.574136 21 6 0 -0.750827 2.517141 -0.588822 22 1 0 -1.586790 -0.936278 2.102163 23 1 0 -3.139557 -0.117613 2.162550 24 1 0 0.435758 2.269778 1.766377 25 1 0 0.605696 0.530811 1.893524 26 1 0 -2.030421 2.082582 1.889263 27 1 0 -1.304209 1.212236 3.225842 28 6 0 5.016932 -1.458931 0.052858 29 1 0 5.014942 -1.677570 1.121834 30 1 0 5.937161 -0.909856 -0.172848 31 1 0 5.055876 -2.413951 -0.480788 32 6 0 3.952234 -0.450150 -1.938150 33 1 0 4.909147 0.046555 -2.133317 34 1 0 3.163136 0.152537 -2.381864 35 1 0 3.978420 -1.420670 -2.445914 36 6 0 2.498785 -1.152501 1.575024 37 1 0 3.106710 2.266265 -0.985216 38 1 0 2.408657 2.434161 0.622811 39 1 0 3.021183 -2.014168 2.006194 40 1 0 1.504339 -1.152335 2.020074 41 1 0 2.707818 0.906681 2.385654 42 1 0 4.197622 -0.015542 2.398705 43 16 0 -3.013106 -1.916047 -0.196749 44 16 0 -3.517828 1.013968 -0.499973 45 6 0 -4.746424 -1.374784 0.007417 46 6 0 -4.920931 -0.125982 -0.844446 47 1 0 -4.962661 -1.172994 1.060179 48 1 0 -5.388397 -2.191884 -0.334347 49 1 0 -5.848148 0.402441 -0.603052 50 1 0 -4.925797 -0.386758 -1.905693 51 1 0 -0.974016 2.435034 -1.650944 52 1 0 -0.056959 3.354450 -0.452224 53 1 0 -1.661825 2.773077 -0.050045 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4974067 0.1475485 0.1407754 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2525.4583296551 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2525.3771536149 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.004867 -0.000350 0.000668 Ang= 0.56 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.005127 0.000299 -0.000652 Ang= -0.59 deg. 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. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 725. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 2005 1502. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 725. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 2948 2947. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88193691 A.U. after 8 cycles NFock= 8 Conv=0.63D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000265488 -0.000074718 -0.001095165 2 6 -0.000544009 0.000855052 -0.001217652 3 6 -0.001026231 0.000274204 0.002650582 4 6 -0.000489601 -0.001190926 -0.001298121 5 6 0.000014606 0.000188986 -0.001062001 6 6 -0.000811853 0.001589223 0.000281097 7 6 0.000200296 0.000391544 -0.000881708 8 6 0.001953812 0.001845075 -0.000759484 9 6 -0.002341343 0.000715669 0.001817624 10 6 -0.000133511 0.000171633 0.000227609 11 6 -0.001700700 -0.000635269 0.000411365 12 6 -0.000131710 -0.000507041 -0.000885328 13 6 -0.000162033 -0.000591165 0.000313598 14 6 -0.000599115 0.000181419 0.000077694 15 8 0.000052569 -0.002412998 -0.000347604 16 1 0.000181723 0.000133053 0.000334344 17 1 0.000670500 -0.000911144 -0.000355552 18 1 -0.000998451 0.000254738 0.000230744 19 1 0.000659900 -0.000347420 -0.000793865 20 1 -0.000343842 -0.000306623 -0.000055640 21 6 -0.000788221 0.000968014 -0.000107253 22 1 0.000147924 0.000343178 0.000210075 23 1 0.000682077 0.000584021 0.000697972 24 1 0.000133480 0.000232231 0.000428624 25 1 -0.000619743 0.000133089 0.000402910 26 1 -0.000317084 -0.000073878 0.000149688 27 1 0.000314541 -0.000053245 0.000043102 28 6 0.000313966 -0.000225553 -0.000164346 29 1 -0.000217127 -0.000291381 0.000326402 30 1 0.000010745 0.000004827 0.000253960 31 1 -0.000116378 0.000043093 0.000217640 32 6 0.000670378 0.000949974 0.000274851 33 1 0.000080519 -0.000239258 -0.000336441 34 1 0.000290108 0.000225357 -0.000824987 35 1 0.000055049 0.000169873 -0.000477949 36 6 0.001676002 0.000387534 -0.001203109 37 1 0.000031745 -0.000238815 0.000422408 38 1 0.000902067 0.000175146 -0.000087973 39 1 0.000289339 -0.000579774 -0.000054102 40 1 0.000642444 0.000730569 0.000492531 41 1 -0.000144795 -0.000138713 -0.000531160 42 1 0.000070988 0.000336535 0.000305180 43 16 0.000853031 0.000011872 0.001505950 44 16 0.001107560 -0.002023850 0.001102133 45 6 0.000409229 -0.000393783 -0.000024552 46 6 -0.001063601 0.000256020 -0.000042264 47 1 -0.000395577 -0.000080100 0.000084399 48 1 0.000037726 -0.000230108 0.000231394 49 1 0.000310725 0.000079233 0.000481935 50 1 0.000582989 -0.000130420 0.000126015 51 1 -0.000365282 -0.000550669 -0.000803554 52 1 0.000186362 0.000151472 0.000086989 53 1 0.000043295 -0.000155784 -0.000779006 ------------------------------------------------------------------- Cartesian Forces: Max 0.002650582 RMS 0.000718517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004016978 RMS 0.000660382 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 5 ITU= 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00233 0.00283 0.00295 0.00399 Eigenvalues --- 0.00425 0.00471 0.00478 0.00607 0.00913 Eigenvalues --- 0.00994 0.01257 0.01360 0.01647 0.01722 Eigenvalues --- 0.01824 0.02105 0.02400 0.02711 0.03323 Eigenvalues --- 0.03360 0.03645 0.03920 0.04019 0.04078 Eigenvalues --- 0.04083 0.04190 0.04273 0.04448 0.04740 Eigenvalues --- 0.04762 0.04831 0.04866 0.04979 0.05045 Eigenvalues --- 0.05159 0.05184 0.05249 0.05264 0.05349 Eigenvalues --- 0.05450 0.05538 0.05630 0.05655 0.05733 Eigenvalues --- 0.05849 0.05887 0.05927 0.06012 0.06296 Eigenvalues --- 0.06403 0.06528 0.07059 0.07364 0.07584 Eigenvalues --- 0.07855 0.08082 0.08203 0.08238 0.08316 Eigenvalues --- 0.08425 0.08709 0.09381 0.09525 0.09723 Eigenvalues --- 0.10002 0.10067 0.10595 0.10743 0.10898 Eigenvalues --- 0.10943 0.11069 0.11504 0.12028 0.12368 Eigenvalues --- 0.12713 0.13770 0.14502 0.15249 0.15637 Eigenvalues --- 0.15909 0.15957 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16005 0.16049 0.16611 Eigenvalues --- 0.18253 0.19078 0.19973 0.20191 0.20681 Eigenvalues --- 0.21013 0.21476 0.21838 0.23596 0.24098 Eigenvalues --- 0.24339 0.24453 0.24825 0.25313 0.25469 Eigenvalues --- 0.26271 0.26410 0.26594 0.26731 0.27303 Eigenvalues --- 0.27453 0.27523 0.28252 0.28459 0.28872 Eigenvalues --- 0.28923 0.29011 0.30084 0.30188 0.30997 Eigenvalues --- 0.32226 0.33500 0.33589 0.33807 0.33845 Eigenvalues --- 0.33864 0.33887 0.33977 0.33988 0.34015 Eigenvalues --- 0.34035 0.34037 0.34051 0.34053 0.34076 Eigenvalues --- 0.34080 0.34157 0.34175 0.34244 0.34285 Eigenvalues --- 0.34299 0.34319 0.34362 0.34394 0.34419 Eigenvalues --- 0.34549 0.34802 0.34872 0.35015 0.35553 Eigenvalues --- 0.36644 0.53998 0.85881 RFO step: Lambda=-1.20344800D-03 EMin= 2.30015706D-03 Quartic linear search produced a step of -0.01708. Iteration 1 RMS(Cart)= 0.03741490 RMS(Int)= 0.00040560 Iteration 2 RMS(Cart)= 0.00077184 RMS(Int)= 0.00005117 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00005117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97417 -0.00079 -0.00011 0.00207 0.00189 2.97606 R2 2.88981 -0.00085 -0.00003 0.00010 0.00014 2.88995 R3 2.92633 0.00057 0.00000 0.00146 0.00146 2.92779 R4 2.89914 -0.00045 -0.00004 0.00033 0.00029 2.89943 R5 2.94185 -0.00137 0.00004 -0.00596 -0.00596 2.93589 R6 2.97033 -0.00303 -0.00005 -0.00718 -0.00722 2.96310 R7 2.07107 0.00027 0.00001 0.00041 0.00042 2.07149 R8 2.52962 0.00074 0.00000 0.00139 0.00139 2.53101 R9 2.86670 0.00022 -0.00002 0.00060 0.00062 2.86732 R10 2.95020 -0.00106 0.00006 -0.00840 -0.00832 2.94188 R11 2.06477 -0.00006 -0.00001 0.00002 0.00001 2.06478 R12 2.06456 0.00032 0.00002 0.00027 0.00029 2.06485 R13 2.83328 -0.00080 0.00005 -0.00298 -0.00290 2.83038 R14 2.05020 0.00091 0.00000 0.00198 0.00199 2.05219 R15 2.92622 -0.00199 -0.00005 -0.00333 -0.00339 2.92284 R16 2.06524 0.00022 0.00003 -0.00008 -0.00005 2.06519 R17 2.06897 0.00079 -0.00002 0.00221 0.00219 2.07116 R18 2.98403 -0.00216 -0.00015 0.00143 0.00128 2.98531 R19 2.06813 0.00064 0.00003 0.00057 0.00060 2.06873 R20 2.06355 -0.00074 0.00001 -0.00198 -0.00197 2.06158 R21 3.00000 -0.00246 -0.00005 -0.00360 -0.00368 2.99631 R22 2.97229 -0.00402 -0.00014 -0.00523 -0.00539 2.96690 R23 2.06419 0.00031 -0.00001 0.00113 0.00112 2.06532 R24 2.95217 -0.00051 -0.00013 0.00247 0.00230 2.95447 R25 2.31451 0.00214 -0.00005 0.00363 0.00359 2.31810 R26 2.91272 0.00033 -0.00002 0.00037 0.00032 2.91304 R27 2.94889 0.00017 -0.00001 0.00086 0.00085 2.94975 R28 2.92024 0.00051 -0.00001 0.00247 0.00249 2.92273 R29 3.55171 -0.00168 -0.00001 -0.00660 -0.00659 3.54512 R30 3.58926 -0.00074 -0.00005 -0.00248 -0.00252 3.58674 R31 2.89822 -0.00094 0.00000 -0.00178 -0.00175 2.89647 R32 2.07042 0.00010 0.00001 -0.00024 -0.00022 2.07019 R33 2.06586 0.00008 0.00000 0.00037 0.00037 2.06623 R34 2.90768 -0.00053 -0.00003 -0.00092 -0.00093 2.90675 R35 2.06968 0.00027 0.00000 0.00056 0.00056 2.07024 R36 2.05596 0.00073 0.00003 -0.00062 -0.00059 2.05537 R37 2.06980 -0.00035 0.00002 -0.00132 -0.00130 2.06849 R38 2.07030 0.00004 0.00000 0.00007 0.00007 2.07037 R39 2.05682 0.00099 0.00001 0.00211 0.00212 2.05894 R40 2.07112 0.00015 0.00000 0.00048 0.00048 2.07160 R41 2.05772 0.00029 0.00001 -0.00006 -0.00004 2.05768 R42 2.06189 -0.00009 0.00003 -0.00082 -0.00080 2.06110 R43 2.06944 0.00016 0.00001 0.00014 0.00015 2.06959 R44 2.06868 0.00007 -0.00001 0.00062 0.00060 2.06928 R45 2.07051 -0.00002 -0.00001 0.00020 0.00019 2.07070 R46 2.05519 0.00086 0.00003 0.00070 0.00072 2.05592 R47 2.07045 -0.00005 0.00001 -0.00026 -0.00026 2.07020 R48 2.07119 -0.00035 0.00001 -0.00107 -0.00105 2.07014 R49 2.05884 0.00033 0.00000 0.00032 0.00033 2.05917 R50 3.45310 -0.00058 -0.00003 -0.00126 -0.00129 3.45181 R51 3.47774 -0.00016 -0.00009 0.00172 0.00162 3.47936 R52 2.87563 0.00010 0.00003 -0.00066 -0.00064 2.87499 R53 2.06645 -0.00018 0.00001 -0.00065 -0.00064 2.06582 R54 2.06714 -0.00019 0.00000 -0.00041 -0.00041 2.06674 R55 2.06770 -0.00012 0.00002 -0.00075 -0.00074 2.06697 R56 2.06515 -0.00018 0.00000 -0.00043 -0.00043 2.06472 A1 1.66281 0.00026 0.00002 0.00390 0.00368 1.66649 A2 1.92646 -0.00028 -0.00006 0.00588 0.00586 1.93232 A3 2.00115 -0.00042 -0.00001 -0.00931 -0.00927 1.99187 A4 1.96269 -0.00006 -0.00002 0.00733 0.00734 1.97003 A5 2.04542 -0.00046 -0.00002 -0.00937 -0.00933 2.03609 A6 1.86190 0.00083 0.00008 0.00228 0.00233 1.86423 A7 1.79243 0.00036 -0.00008 0.01388 0.01362 1.80605 A8 2.00250 -0.00098 -0.00002 -0.00994 -0.01001 1.99249 A9 1.92519 0.00048 0.00006 0.00128 0.00141 1.92660 A10 1.97836 0.00050 0.00003 -0.00253 -0.00234 1.97603 A11 1.93060 -0.00002 -0.00004 -0.00079 -0.00085 1.92974 A12 1.83694 -0.00030 0.00006 -0.00175 -0.00174 1.83520 A13 2.17233 -0.00019 0.00002 -0.01299 -0.01290 2.15942 A14 1.85008 0.00017 -0.00008 0.01002 0.00979 1.85987 A15 2.20415 -0.00014 0.00009 -0.00289 -0.00289 2.20127 A16 1.82763 0.00041 -0.00003 0.00463 0.00445 1.83208 A17 1.95386 -0.00006 0.00002 -0.00243 -0.00236 1.95151 A18 1.91948 -0.00011 0.00000 0.00184 0.00188 1.92136 A19 1.96488 -0.00030 0.00003 -0.00384 -0.00372 1.96116 A20 1.93852 -0.00010 0.00004 -0.00227 -0.00223 1.93629 A21 1.86082 0.00015 -0.00006 0.00202 0.00194 1.86276 A22 2.19944 -0.00125 0.00004 0.00044 0.00037 2.19981 A23 2.06549 0.00050 -0.00003 -0.00126 -0.00132 2.06417 A24 2.00878 0.00072 -0.00002 -0.00158 -0.00162 2.00715 A25 2.13974 -0.00091 -0.00006 -0.00958 -0.00978 2.12996 A26 1.88283 -0.00038 0.00003 -0.00467 -0.00461 1.87822 A27 1.86344 0.00077 0.00003 0.00838 0.00844 1.87188 A28 1.79775 0.00029 -0.00003 0.00178 0.00169 1.79944 A29 1.89405 0.00045 0.00012 0.00315 0.00337 1.89742 A30 1.87120 -0.00022 -0.00009 0.00157 0.00147 1.87268 A31 1.98764 -0.00161 -0.00004 -0.00611 -0.00625 1.98139 A32 1.90249 0.00048 0.00007 -0.00263 -0.00252 1.89997 A33 1.92984 0.00069 0.00006 0.00201 0.00208 1.93192 A34 1.85072 0.00107 -0.00010 0.00974 0.00969 1.86041 A35 1.92776 -0.00021 0.00006 -0.00373 -0.00367 1.92409 A36 1.85912 -0.00032 -0.00006 0.00152 0.00146 1.86058 A37 1.98604 0.00060 0.00014 -0.00046 -0.00038 1.98566 A38 1.89284 -0.00038 -0.00010 0.00359 0.00357 1.89641 A39 1.87331 -0.00003 -0.00007 -0.00246 -0.00255 1.87076 A40 1.95821 -0.00020 0.00019 -0.00615 -0.00601 1.95220 A41 1.85958 -0.00027 -0.00010 0.00350 0.00344 1.86302 A42 1.88961 0.00029 -0.00008 0.00222 0.00215 1.89176 A43 2.17658 -0.00233 -0.00010 -0.01211 -0.01240 2.16418 A44 2.06219 -0.00020 -0.00003 -0.00377 -0.00414 2.05805 A45 2.02272 0.00237 -0.00016 0.00716 0.00662 2.02934 A46 1.89745 0.00055 -0.00001 0.00479 0.00473 1.90217 A47 1.93287 0.00056 0.00016 -0.00596 -0.00585 1.92702 A48 1.97839 -0.00174 -0.00018 -0.00050 -0.00064 1.97775 A49 2.03442 -0.00106 -0.00007 -0.00304 -0.00306 2.03137 A50 1.73696 0.00048 -0.00001 0.00225 0.00226 1.73922 A51 1.87800 0.00105 0.00008 0.00326 0.00334 1.88134 A52 1.92798 0.00108 0.00007 0.00421 0.00423 1.93220 A53 1.92040 -0.00066 -0.00017 0.00091 0.00075 1.92115 A54 1.96606 -0.00194 -0.00003 -0.01067 -0.01069 1.95537 A55 1.90362 -0.00029 -0.00006 0.00281 0.00276 1.90638 A56 1.91806 0.00042 0.00005 0.00124 0.00130 1.91936 A57 1.82445 0.00142 0.00013 0.00168 0.00179 1.82624 A58 1.97723 -0.00080 0.00004 -0.00043 -0.00041 1.97682 A59 1.88059 0.00013 0.00003 0.00065 0.00070 1.88129 A60 1.90503 0.00130 -0.00001 0.00788 0.00787 1.91290 A61 1.90018 0.00025 -0.00001 -0.00255 -0.00256 1.89762 A62 1.93381 -0.00064 -0.00002 -0.00506 -0.00507 1.92875 A63 1.86275 -0.00019 -0.00004 -0.00042 -0.00049 1.86226 A64 1.96146 -0.00075 0.00004 -0.00299 -0.00305 1.95842 A65 1.91070 0.00058 0.00003 0.00297 0.00304 1.91373 A66 1.92637 0.00004 -0.00002 0.00029 0.00027 1.92665 A67 1.90882 -0.00023 0.00000 -0.00058 -0.00055 1.90828 A68 1.89103 0.00054 -0.00002 -0.00053 -0.00052 1.89051 A69 1.86272 -0.00016 -0.00004 0.00101 0.00095 1.86367 A70 1.95040 0.00022 -0.00003 0.00083 0.00076 1.95117 A71 1.91672 -0.00021 0.00005 -0.00271 -0.00267 1.91404 A72 1.89723 0.00020 0.00001 0.00238 0.00240 1.89963 A73 1.93573 -0.00031 0.00005 -0.00302 -0.00295 1.93278 A74 1.90650 0.00010 -0.00005 0.00249 0.00243 1.90894 A75 1.85435 0.00000 -0.00002 0.00015 0.00013 1.85448 A76 1.93890 -0.00026 0.00002 -0.00237 -0.00235 1.93655 A77 1.90444 0.00003 0.00002 0.00027 0.00029 1.90474 A78 1.96297 0.00062 0.00001 0.00354 0.00355 1.96652 A79 1.88502 0.00017 -0.00004 0.00205 0.00201 1.88702 A80 1.90605 -0.00043 -0.00001 -0.00307 -0.00308 1.90297 A81 1.86338 -0.00014 0.00000 -0.00034 -0.00035 1.86303 A82 1.98918 0.00060 -0.00002 0.00334 0.00332 1.99249 A83 1.91852 0.00007 0.00008 -0.00210 -0.00202 1.91650 A84 1.91189 0.00018 -0.00005 0.00285 0.00280 1.91469 A85 1.87961 -0.00037 -0.00002 -0.00132 -0.00134 1.87827 A86 1.87847 -0.00038 0.00000 -0.00163 -0.00165 1.87683 A87 1.88289 -0.00015 0.00002 -0.00143 -0.00141 1.88148 A88 1.90469 0.00072 -0.00003 0.00596 0.00592 1.91061 A89 1.97773 -0.00057 -0.00002 -0.00221 -0.00223 1.97549 A90 1.92334 0.00008 0.00005 -0.00137 -0.00133 1.92201 A91 1.88576 -0.00009 0.00000 -0.00096 -0.00096 1.88481 A92 1.87354 -0.00004 0.00002 0.00128 0.00130 1.87484 A93 1.89562 -0.00008 -0.00002 -0.00252 -0.00255 1.89307 A94 1.79415 -0.00018 -0.00002 0.00200 0.00191 1.79606 A95 1.93237 -0.00005 -0.00001 -0.00291 -0.00290 1.92947 A96 1.97006 0.00062 -0.00002 0.00837 0.00838 1.97844 A97 1.94252 -0.00024 0.00002 -0.00426 -0.00425 1.93827 A98 1.97844 -0.00033 0.00003 -0.00439 -0.00434 1.97410 A99 1.84883 0.00016 -0.00001 0.00096 0.00093 1.84976 A100 1.66216 -0.00075 -0.00012 0.00243 0.00229 1.66445 A101 1.73535 -0.00121 -0.00007 -0.00105 -0.00117 1.73419 A102 1.86431 0.00008 0.00006 0.00241 0.00243 1.86674 A103 1.92815 -0.00019 0.00002 -0.00398 -0.00396 1.92420 A104 1.87604 -0.00017 0.00002 -0.00127 -0.00123 1.87480 A105 1.94424 0.00024 -0.00003 0.00246 0.00244 1.94668 A106 1.95067 0.00008 -0.00001 -0.00016 -0.00016 1.95051 A107 1.89925 -0.00006 -0.00004 0.00031 0.00027 1.89951 A108 1.89243 0.00044 -0.00001 0.00500 0.00494 1.89737 A109 1.88140 -0.00042 0.00004 -0.00409 -0.00403 1.87738 A110 1.91025 -0.00047 0.00003 -0.00545 -0.00542 1.90483 A111 1.94981 0.00010 0.00005 -0.00299 -0.00292 1.94689 A112 1.92656 0.00027 -0.00004 0.00480 0.00478 1.93134 A113 1.90256 0.00006 -0.00007 0.00237 0.00229 1.90485 D1 0.84582 -0.00073 0.00017 -0.03200 -0.03184 0.81398 D2 -1.30874 -0.00104 0.00021 -0.03288 -0.03266 -1.34139 D3 2.90388 -0.00034 0.00011 -0.02487 -0.02475 2.87912 D4 -1.18441 -0.00070 0.00021 -0.04359 -0.04340 -1.22781 D5 2.94422 -0.00102 0.00025 -0.04447 -0.04422 2.90000 D6 0.87365 -0.00032 0.00014 -0.03645 -0.03632 0.83733 D7 2.99581 -0.00128 0.00016 -0.04445 -0.04431 2.95151 D8 0.84126 -0.00160 0.00020 -0.04533 -0.04513 0.79613 D9 -1.22932 -0.00090 0.00010 -0.03731 -0.03722 -1.26654 D10 1.91053 0.00045 -0.00005 0.00943 0.00933 1.91985 D11 -0.89373 0.00094 -0.00016 0.02602 0.02586 -0.86787 D12 -2.37226 0.00025 -0.00012 0.02009 0.01995 -2.35231 D13 1.10667 0.00074 -0.00023 0.03668 0.03649 1.14315 D14 -0.20529 0.00098 -0.00004 0.02196 0.02189 -0.18341 D15 -3.00955 0.00147 -0.00015 0.03855 0.03842 -2.97113 D16 0.96746 0.00008 -0.00002 0.01051 0.01043 0.97789 D17 -1.14429 0.00010 -0.00003 0.01146 0.01137 -1.13292 D18 3.07288 0.00013 -0.00007 0.01274 0.01261 3.08550 D19 -0.86592 -0.00005 0.00001 -0.00087 -0.00080 -0.86672 D20 -2.97766 -0.00004 0.00000 0.00007 0.00014 -2.97752 D21 1.23951 -0.00001 -0.00005 0.00136 0.00138 1.24089 D22 -3.13125 -0.00006 -0.00002 0.00420 0.00418 -3.12707 D23 1.04019 -0.00004 -0.00003 0.00515 0.00512 1.04531 D24 -1.02582 -0.00002 -0.00007 0.00643 0.00636 -1.01946 D25 1.14602 -0.00003 -0.00012 0.01479 0.01471 1.16073 D26 -0.95595 -0.00004 -0.00009 0.01327 0.01322 -0.94273 D27 -3.08401 0.00041 -0.00008 0.01910 0.01906 -3.06495 D28 3.07388 -0.00030 -0.00012 0.00684 0.00668 3.08056 D29 0.97190 -0.00031 -0.00009 0.00532 0.00520 0.97710 D30 -1.15615 0.00013 -0.00008 0.01115 0.01103 -1.14512 D31 -0.99226 -0.00001 -0.00009 0.01164 0.01154 -0.98072 D32 -3.09423 -0.00002 -0.00006 0.01012 0.01005 -3.08418 D33 1.06090 0.00042 -0.00005 0.01595 0.01589 1.07679 D34 -0.52795 0.00046 -0.00012 0.02630 0.02628 -0.50167 D35 -2.66189 0.00060 -0.00015 0.02938 0.02930 -2.63259 D36 1.55603 0.00052 -0.00008 0.02718 0.02714 1.58317 D37 1.64263 -0.00021 -0.00019 0.02205 0.02188 1.66450 D38 -0.49131 -0.00008 -0.00022 0.02512 0.02489 -0.46642 D39 -2.55657 -0.00015 -0.00015 0.02292 0.02273 -2.53384 D40 -2.58218 -0.00028 -0.00012 0.01763 0.01756 -2.56462 D41 1.56707 -0.00015 -0.00015 0.02070 0.02058 1.58764 D42 -0.49819 -0.00022 -0.00009 0.01851 0.01842 -0.47978 D43 0.65708 -0.00058 -0.00055 -0.00941 -0.01010 0.64698 D44 -1.42227 0.00003 -0.00049 -0.00068 -0.00129 -1.42356 D45 2.85456 0.00008 -0.00041 -0.00440 -0.00493 2.84963 D46 -1.39455 -0.00072 -0.00045 -0.01861 -0.01904 -1.41359 D47 2.80928 -0.00011 -0.00038 -0.00988 -0.01023 2.79905 D48 0.80293 -0.00006 -0.00030 -0.01360 -0.01387 0.78906 D49 2.77660 -0.00078 -0.00045 -0.01502 -0.01549 2.76111 D50 0.69725 -0.00017 -0.00039 -0.00628 -0.00668 0.69057 D51 -1.30910 -0.00012 -0.00031 -0.01000 -0.01033 -1.31943 D52 -2.68038 0.00013 0.00001 0.03031 0.03032 -2.65006 D53 0.30596 -0.00001 -0.00006 0.01060 0.01051 0.31647 D54 0.05547 -0.00041 0.00010 0.01213 0.01229 0.06775 D55 3.04181 -0.00054 0.00003 -0.00758 -0.00752 3.03428 D56 0.59002 -0.00057 0.00004 -0.00599 -0.00605 0.58398 D57 -1.48614 -0.00017 0.00003 -0.00077 -0.00080 -1.48694 D58 2.72780 -0.00075 0.00006 -0.00552 -0.00552 2.72227 D59 -2.20620 -0.00006 -0.00005 0.01347 0.01343 -2.19277 D60 2.00082 0.00035 -0.00006 0.01869 0.01868 2.01950 D61 -0.06843 -0.00023 -0.00003 0.01394 0.01396 -0.05447 D62 -0.02047 0.00005 0.00003 -0.01231 -0.01228 -0.03275 D63 2.04859 -0.00023 0.00002 -0.01659 -0.01659 2.03200 D64 -2.15259 -0.00041 0.00005 -0.02142 -0.02137 -2.17396 D65 2.10627 0.00007 0.00006 -0.01443 -0.01438 2.09188 D66 -2.10786 -0.00020 0.00004 -0.01872 -0.01870 -2.12655 D67 -0.02585 -0.00039 0.00008 -0.02355 -0.02347 -0.04933 D68 -2.09161 -0.00001 0.00003 -0.01603 -0.01597 -2.10758 D69 -0.02256 -0.00029 0.00002 -0.02031 -0.02028 -0.04284 D70 2.05945 -0.00048 0.00005 -0.02514 -0.02506 2.03439 D71 1.82467 -0.00037 0.00021 0.00791 0.00808 1.83275 D72 -2.39607 0.00031 0.00011 0.01455 0.01463 -2.38143 D73 -0.35796 0.00060 0.00012 0.01599 0.01610 -0.34187 D74 -1.16608 -0.00023 0.00028 0.02704 0.02731 -1.13877 D75 0.89637 0.00045 0.00018 0.03368 0.03386 0.93024 D76 2.93448 0.00074 0.00019 0.03512 0.03533 2.96980 D77 1.65777 0.00091 0.00105 0.01166 0.01258 1.67035 D78 -1.71584 0.00039 -0.00024 -0.03322 -0.03340 -1.74924 D79 -2.50582 0.00005 0.00102 0.00057 0.00144 -2.50438 D80 0.40376 -0.00047 -0.00027 -0.04432 -0.04454 0.35922 D81 -0.52607 0.00011 0.00095 0.00441 0.00523 -0.52083 D82 2.38351 -0.00040 -0.00035 -0.04047 -0.04074 2.34277 D83 -0.85548 0.00052 0.00022 -0.01953 -0.01933 -0.87480 D84 -3.04790 0.00065 -0.00005 -0.01393 -0.01396 -3.06186 D85 1.19741 0.00051 0.00013 -0.01709 -0.01697 1.18044 D86 -2.94739 0.00014 0.00023 -0.01927 -0.01905 -2.96644 D87 1.14337 0.00027 -0.00005 -0.01367 -0.01368 1.12969 D88 -0.89450 0.00014 0.00014 -0.01683 -0.01669 -0.91120 D89 1.32827 0.00003 0.00032 -0.02454 -0.02424 1.30403 D90 -0.86416 0.00016 0.00004 -0.01894 -0.01887 -0.88303 D91 -2.90203 0.00003 0.00023 -0.02210 -0.02188 -2.92391 D92 1.02193 0.00011 -0.00066 0.01537 0.01466 1.03658 D93 -1.23458 0.00066 -0.00068 0.02012 0.01940 -1.21518 D94 2.93592 0.00011 -0.00077 0.02061 0.01980 2.95572 D95 -3.10393 -0.00009 -0.00053 0.01492 0.01436 -3.08957 D96 0.92276 0.00046 -0.00055 0.01966 0.01910 0.94186 D97 -1.18994 -0.00010 -0.00064 0.02015 0.01950 -1.17043 D98 -1.03887 -0.00001 -0.00059 0.01637 0.01575 -1.02312 D99 2.98781 0.00054 -0.00061 0.02111 0.02049 3.00830 D100 0.87512 -0.00002 -0.00070 0.02160 0.02089 0.89601 D101 1.29941 -0.00002 0.00072 -0.01007 -0.00936 1.29005 D102 -0.80335 0.00008 0.00085 -0.01687 -0.01604 -0.81939 D103 -2.83146 -0.00007 0.00081 -0.01301 -0.01223 -2.84369 D104 -0.90923 -0.00036 0.00048 -0.00777 -0.00725 -0.91648 D105 -3.01199 -0.00026 0.00061 -0.01457 -0.01393 -3.02591 D106 1.24310 -0.00041 0.00057 -0.01071 -0.01012 1.23297 D107 -2.95643 -0.00010 0.00054 -0.00988 -0.00932 -2.96574 D108 1.22400 0.00000 0.00068 -0.01668 -0.01599 1.20801 D109 -0.80410 -0.00015 0.00064 -0.01282 -0.01219 -0.81629 D110 -2.41456 -0.00130 0.00005 0.00182 0.00188 -2.41268 D111 -0.21578 -0.00090 0.00020 -0.00455 -0.00441 -0.22019 D112 1.79581 0.00021 0.00026 -0.00050 -0.00029 1.79551 D113 0.95434 -0.00050 0.00129 0.04703 0.04840 1.00275 D114 -3.13006 -0.00010 0.00144 0.04067 0.04212 -3.08795 D115 -1.11848 0.00101 0.00151 0.04471 0.04623 -1.07224 D116 -0.94228 -0.00004 0.00033 -0.01941 -0.01909 -0.96137 D117 -3.06702 0.00035 0.00029 -0.01875 -0.01848 -3.08551 D118 1.17080 0.00017 0.00033 -0.02193 -0.02163 1.14917 D119 -3.12323 -0.00043 0.00027 -0.01836 -0.01805 -3.14128 D120 1.03521 -0.00003 0.00022 -0.01770 -0.01744 1.01777 D121 -1.01015 -0.00021 0.00026 -0.02087 -0.02059 -1.03074 D122 1.22879 -0.00114 0.00027 -0.02167 -0.02141 1.20739 D123 -0.89595 -0.00075 0.00022 -0.02101 -0.02080 -0.91675 D124 -2.94131 -0.00092 0.00026 -0.02419 -0.02395 -2.96526 D125 -0.83404 0.00005 0.00032 -0.04285 -0.04254 -0.87658 D126 -2.91037 -0.00003 0.00034 -0.04411 -0.04377 -2.95414 D127 1.30853 -0.00026 0.00032 -0.04604 -0.04572 1.26281 D128 1.17771 0.00027 0.00023 -0.03625 -0.03606 1.14165 D129 -0.89863 0.00019 0.00026 -0.03751 -0.03729 -0.93591 D130 -2.96291 -0.00003 0.00024 -0.03944 -0.03924 -3.00215 D131 -2.97736 -0.00028 0.00018 -0.03729 -0.03708 -3.01443 D132 1.22949 -0.00036 0.00020 -0.03855 -0.03830 1.19119 D133 -0.83479 -0.00058 0.00018 -0.04048 -0.04026 -0.87505 D134 0.93184 -0.00019 -0.00014 -0.00823 -0.00840 0.92344 D135 -1.17126 -0.00009 -0.00018 -0.00522 -0.00541 -1.17667 D136 3.09545 -0.00061 -0.00015 -0.00917 -0.00934 3.08611 D137 3.04461 -0.00052 -0.00034 -0.00265 -0.00300 3.04162 D138 0.94151 -0.00042 -0.00038 0.00037 -0.00001 0.94151 D139 -1.07496 -0.00094 -0.00035 -0.00359 -0.00394 -1.07890 D140 -1.24808 0.00124 -0.00019 0.00157 0.00138 -1.24671 D141 2.93201 0.00134 -0.00023 0.00458 0.00436 2.93637 D142 0.91553 0.00082 -0.00020 0.00063 0.00043 0.91596 D143 -2.69891 0.00132 0.00009 0.00769 0.00777 -2.69114 D144 1.46688 0.00059 0.00015 0.00013 0.00030 1.46718 D145 -0.58371 -0.00050 0.00005 -0.00352 -0.00347 -0.58718 D146 2.27675 -0.00038 -0.00019 0.00708 0.00691 2.28366 D147 -1.84859 -0.00005 -0.00009 0.00586 0.00575 -1.84284 D148 0.19206 0.00057 -0.00006 0.01062 0.01056 0.20262 D149 -0.96135 0.00073 -0.00010 0.01231 0.01219 -0.94916 D150 1.19448 0.00033 -0.00003 0.00707 0.00703 1.20151 D151 -3.06678 0.00033 -0.00003 0.00710 0.00706 -3.05971 D152 1.13061 0.00056 -0.00004 0.01109 0.01104 1.14165 D153 -2.99675 0.00016 0.00004 0.00585 0.00588 -2.99087 D154 -0.97482 0.00016 0.00004 0.00589 0.00591 -0.96891 D155 -3.10916 0.00010 -0.00010 0.00612 0.00602 -3.10314 D156 -0.95333 -0.00029 -0.00003 0.00089 0.00086 -0.95247 D157 1.06859 -0.00030 -0.00003 0.00092 0.00090 1.06949 D158 0.96385 -0.00033 -0.00002 0.00441 0.00436 0.96821 D159 -1.18119 0.00001 -0.00009 0.00950 0.00939 -1.17181 D160 3.06387 0.00013 -0.00006 0.00957 0.00949 3.07335 D161 3.08966 -0.00026 0.00004 0.00578 0.00580 3.09546 D162 0.94462 0.00008 -0.00003 0.01087 0.01083 0.95545 D163 -1.09351 0.00020 0.00000 0.01094 0.01093 -1.08258 D164 -1.16938 -0.00028 -0.00001 0.00637 0.00635 -1.16303 D165 2.96876 0.00007 -0.00009 0.01146 0.01138 2.98014 D166 0.93063 0.00018 -0.00006 0.01153 0.01148 0.94211 D167 0.88947 -0.00021 -0.00002 -0.00825 -0.00828 0.88119 D168 -1.22780 -0.00045 -0.00003 -0.01043 -0.01044 -1.23824 D169 2.98545 -0.00016 0.00000 -0.00781 -0.00782 2.97764 D170 0.37860 -0.00039 0.00006 -0.01584 -0.01578 0.36282 D171 2.49222 -0.00027 0.00014 -0.01893 -0.01880 2.47342 D172 -1.72391 -0.00070 0.00010 -0.02147 -0.02135 -1.74526 D173 -0.83390 -0.00001 -0.00009 0.01623 0.01615 -0.81776 D174 -2.90475 0.00017 -0.00017 0.01987 0.01971 -2.88504 D175 1.25845 -0.00015 -0.00008 0.01554 0.01547 1.27392 D176 1.27313 -0.00005 -0.00005 0.01433 0.01428 1.28741 D177 -0.79772 0.00013 -0.00013 0.01797 0.01785 -0.77987 D178 -2.91770 -0.00019 -0.00004 0.01364 0.01360 -2.90410 D179 -2.88125 0.00011 -0.00014 0.01638 0.01625 -2.86500 D180 1.33108 0.00028 -0.00021 0.02003 0.01982 1.35090 D181 -0.78890 -0.00004 -0.00013 0.01570 0.01557 -0.77333 Item Value Threshold Converged? Maximum Force 0.004017 0.000450 NO RMS Force 0.000660 0.000300 NO Maximum Displacement 0.177225 0.001800 NO RMS Displacement 0.037472 0.001200 NO Predicted change in Energy=-6.492246D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.770473 -0.632588 -0.449413 2 6 0 3.645305 0.673560 0.421513 3 6 0 2.474410 -1.268989 0.054532 4 6 0 3.280954 0.134560 1.832336 5 6 0 1.376198 -1.415344 -0.698046 6 6 0 2.610253 1.715033 -0.128620 7 6 0 -0.035359 -1.454997 -0.198786 8 6 0 -0.841535 -0.126032 -0.480848 9 6 0 1.279750 1.280387 -0.786738 10 6 0 -0.083246 1.190157 -0.026191 11 6 0 -2.256906 -0.245660 0.188001 12 6 0 -2.150167 -0.098435 1.723915 13 6 0 -0.016026 1.267739 1.511902 14 6 0 -1.407349 1.169250 2.160384 15 8 0 1.219146 1.277232 -2.011922 16 1 0 4.602224 1.207595 0.448618 17 1 0 1.479720 -1.350188 -1.777108 18 1 0 -0.570073 -2.260111 -0.712886 19 1 0 -0.061242 -1.693506 0.865448 20 1 0 -0.976554 -0.053732 -1.562981 21 6 0 -0.757320 2.500598 -0.540871 22 1 0 -1.610911 -0.971606 2.107184 23 1 0 -3.149967 -0.127833 2.165582 24 1 0 0.458742 2.208035 1.812919 25 1 0 0.602119 0.463870 1.905205 26 1 0 -2.010272 2.050673 1.920122 27 1 0 -1.300246 1.158890 3.250681 28 6 0 5.032021 -1.438557 -0.050293 29 1 0 5.077156 -1.702498 1.007012 30 1 0 5.931770 -0.860488 -0.286318 31 1 0 5.072198 -2.369881 -0.624818 32 6 0 3.868630 -0.373140 -1.958439 33 1 0 4.811825 0.138522 -2.180469 34 1 0 3.055526 0.239855 -2.341480 35 1 0 3.874210 -1.322794 -2.504560 36 6 0 2.517475 -1.196445 1.569506 37 1 0 3.103416 2.285040 -0.919953 38 1 0 2.387854 2.413675 0.686042 39 1 0 3.064968 -2.051877 1.980043 40 1 0 1.530896 -1.221937 2.031437 41 1 0 2.682762 0.852079 2.399066 42 1 0 4.189796 -0.044434 2.411900 43 16 0 -3.024162 -1.907894 -0.221460 44 16 0 -3.480733 1.030481 -0.502062 45 6 0 -4.752967 -1.349210 -0.032664 46 6 0 -4.902869 -0.082305 -0.861567 47 1 0 -4.979100 -1.168196 1.021445 48 1 0 -5.398457 -2.152314 -0.399381 49 1 0 -5.818364 0.458963 -0.606074 50 1 0 -4.912191 -0.318470 -1.928300 51 1 0 -0.947713 2.446040 -1.612260 52 1 0 -0.085063 3.346716 -0.356732 53 1 0 -1.690229 2.723177 -0.025323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4973117 0.1481878 0.1415481 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.4328957052 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2528.3516613263 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.38D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.010513 -0.000755 0.000374 Ang= -1.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25913163. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2899 1520. Iteration 1 A^-1*A deviation from unit magnitude is 7.88D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2294 1273. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88184241 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000599480 0.000190447 0.001204379 2 6 0.000447709 -0.000459230 -0.001107696 3 6 0.001172156 0.000221816 0.000516761 4 6 -0.000782162 -0.001080017 0.000777734 5 6 0.002036686 -0.000587115 -0.001466272 6 6 -0.001947907 0.000388357 0.000787229 7 6 -0.000187471 0.000499002 -0.001326907 8 6 0.000828428 0.001122302 -0.000215157 9 6 0.004602118 0.000315355 -0.000735177 10 6 -0.001267411 -0.000560691 0.000257448 11 6 -0.001066409 0.000032222 -0.000433585 12 6 -0.000416944 -0.000658542 -0.000141122 13 6 0.000353358 -0.000343582 -0.000089646 14 6 -0.000026387 -0.000051945 0.000017227 15 8 -0.002586334 0.001690086 -0.000192183 16 1 -0.000357852 0.000076736 0.000426715 17 1 0.000500238 -0.000260046 -0.000257656 18 1 -0.000311937 0.000688704 -0.000501780 19 1 0.000121970 0.000117845 -0.000465656 20 1 0.000026699 -0.000008007 -0.000258603 21 6 -0.000552237 0.000173636 0.000186402 22 1 -0.000217069 0.000236035 0.000063022 23 1 0.000142657 -0.000041980 0.000032494 24 1 -0.000126512 0.000206726 0.000137035 25 1 -0.000674967 -0.000019158 0.000599937 26 1 0.000198829 0.000173452 0.000059461 27 1 0.000093922 -0.000115944 0.000094935 28 6 0.000890176 0.000020019 -0.000622642 29 1 0.000373389 0.001217616 0.000141438 30 1 -0.000023675 0.000066861 0.000260863 31 1 0.000098537 0.000167859 -0.000086983 32 6 -0.000243614 -0.000059356 0.000217200 33 1 -0.000116348 0.000097029 0.000070771 34 1 -0.000685725 -0.000946880 0.000609213 35 1 -0.000197318 -0.000105050 0.000054638 36 6 0.000343404 -0.000531401 -0.000500124 37 1 0.000443726 0.000077048 -0.000009751 38 1 -0.000074393 -0.000335772 -0.000345768 39 1 -0.000261542 -0.000441271 0.000155577 40 1 -0.000077582 0.000323494 -0.000034808 41 1 -0.000088553 -0.000272352 0.000091810 42 1 0.000094191 0.000236809 0.000463666 43 16 -0.000008901 -0.000463225 0.001631790 44 16 -0.000310708 -0.000503953 -0.000571940 45 6 0.000265033 -0.000419400 0.000391370 46 6 -0.000039300 0.000282410 0.000050327 47 1 -0.000065822 0.000065339 -0.000170734 48 1 0.000003248 -0.000095757 0.000111254 49 1 0.000115625 0.000011779 -0.000099920 50 1 0.000129425 0.000118273 0.000011402 51 1 -0.000178840 0.000204241 -0.000222974 52 1 -0.000143498 -0.000115104 0.000202127 53 1 0.000355377 -0.000545721 0.000232858 ------------------------------------------------------------------- Cartesian Forces: Max 0.004602118 RMS 0.000678943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002352149 RMS 0.000555157 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 DE= 9.45D-05 DEPred=-6.49D-04 R=-1.46D-01 Trust test=-1.46D-01 RLast= 2.83D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00294 0.00317 0.00382 Eigenvalues --- 0.00424 0.00476 0.00576 0.00661 0.00918 Eigenvalues --- 0.00968 0.01278 0.01414 0.01636 0.01780 Eigenvalues --- 0.02010 0.02403 0.02408 0.02908 0.03350 Eigenvalues --- 0.03497 0.03791 0.03972 0.04041 0.04082 Eigenvalues --- 0.04186 0.04261 0.04334 0.04572 0.04735 Eigenvalues --- 0.04750 0.04818 0.04895 0.05035 0.05127 Eigenvalues --- 0.05158 0.05176 0.05255 0.05273 0.05394 Eigenvalues --- 0.05472 0.05582 0.05631 0.05648 0.05787 Eigenvalues --- 0.05833 0.05891 0.05995 0.06091 0.06246 Eigenvalues --- 0.06483 0.06830 0.07088 0.07426 0.07723 Eigenvalues --- 0.07850 0.08098 0.08175 0.08207 0.08260 Eigenvalues --- 0.08372 0.08603 0.09412 0.09472 0.09651 Eigenvalues --- 0.09956 0.10110 0.10528 0.10651 0.10949 Eigenvalues --- 0.11019 0.11081 0.11534 0.12004 0.12351 Eigenvalues --- 0.12664 0.13805 0.14512 0.15187 0.15624 Eigenvalues --- 0.15861 0.15903 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.16388 0.16697 Eigenvalues --- 0.18309 0.19065 0.20037 0.20365 0.20635 Eigenvalues --- 0.20815 0.21471 0.21796 0.23395 0.23841 Eigenvalues --- 0.24116 0.24519 0.24688 0.25079 0.25433 Eigenvalues --- 0.25778 0.26378 0.26506 0.26604 0.26993 Eigenvalues --- 0.27431 0.27487 0.28003 0.28460 0.28549 Eigenvalues --- 0.28926 0.28958 0.29405 0.30175 0.30434 Eigenvalues --- 0.32243 0.33492 0.33587 0.33805 0.33844 Eigenvalues --- 0.33859 0.33887 0.33965 0.33985 0.34008 Eigenvalues --- 0.34034 0.34038 0.34048 0.34053 0.34061 Eigenvalues --- 0.34076 0.34134 0.34163 0.34225 0.34260 Eigenvalues --- 0.34293 0.34305 0.34356 0.34393 0.34458 Eigenvalues --- 0.34510 0.34738 0.34916 0.35026 0.35659 Eigenvalues --- 0.36182 0.54062 0.85721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.38061470D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.48894 0.51106 Iteration 1 RMS(Cart)= 0.03429826 RMS(Int)= 0.00045655 Iteration 2 RMS(Cart)= 0.00067191 RMS(Int)= 0.00007352 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00007352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97606 -0.00100 -0.00097 -0.00467 -0.00559 2.97048 R2 2.88995 -0.00008 -0.00007 -0.00188 -0.00196 2.88798 R3 2.92779 -0.00108 -0.00074 -0.00007 -0.00082 2.92697 R4 2.89943 0.00053 -0.00015 -0.00023 -0.00038 2.89905 R5 2.93589 -0.00070 0.00304 -0.00567 -0.00261 2.93329 R6 2.96310 -0.00003 0.00369 -0.01027 -0.00654 2.95657 R7 2.07149 0.00010 -0.00021 0.00090 0.00069 2.07217 R8 2.53101 0.00155 -0.00071 0.00320 0.00243 2.53344 R9 2.86732 -0.00080 -0.00032 -0.00133 -0.00169 2.86563 R10 2.94188 -0.00044 0.00425 -0.00552 -0.00132 2.94056 R11 2.06478 -0.00027 -0.00001 -0.00057 -0.00057 2.06421 R12 2.06485 0.00047 -0.00015 0.00162 0.00147 2.06632 R13 2.83038 0.00082 0.00148 -0.00010 0.00136 2.83174 R14 2.05219 0.00030 -0.00101 0.00293 0.00192 2.05411 R15 2.92284 0.00102 0.00173 -0.00518 -0.00339 2.91944 R16 2.06519 0.00010 0.00003 0.00092 0.00094 2.06614 R17 2.07116 -0.00030 -0.00112 0.00177 0.00064 2.07180 R18 2.98531 -0.00235 -0.00065 -0.01020 -0.01088 2.97443 R19 2.06873 0.00051 -0.00031 0.00249 0.00219 2.07092 R20 2.06158 -0.00014 0.00101 -0.00227 -0.00126 2.06032 R21 2.99631 -0.00041 0.00188 -0.00931 -0.00742 2.98889 R22 2.96690 -0.00212 0.00276 -0.01515 -0.01247 2.95443 R23 2.06532 0.00016 -0.00057 0.00131 0.00074 2.06606 R24 2.95447 -0.00072 -0.00118 -0.00385 -0.00501 2.94945 R25 2.31810 -0.00085 -0.00183 0.00225 0.00042 2.31852 R26 2.91304 0.00003 -0.00016 -0.00112 -0.00124 2.91180 R27 2.94975 -0.00060 -0.00043 -0.00051 -0.00094 2.94881 R28 2.92273 -0.00020 -0.00127 0.00360 0.00229 2.92502 R29 3.54512 -0.00092 0.00337 -0.01126 -0.00785 3.53727 R30 3.58674 0.00026 0.00129 -0.00477 -0.00346 3.58328 R31 2.89647 0.00078 0.00089 -0.00141 -0.00048 2.89598 R32 2.07019 0.00025 0.00011 0.00061 0.00072 2.07092 R33 2.06623 -0.00005 -0.00019 0.00031 0.00012 2.06636 R34 2.90675 0.00037 0.00048 -0.00298 -0.00243 2.90432 R35 2.07024 -0.00008 -0.00029 0.00065 0.00037 2.07061 R36 2.05537 0.00090 0.00030 0.00194 0.00224 2.05761 R37 2.06849 0.00009 0.00067 -0.00092 -0.00026 2.06824 R38 2.07037 -0.00001 -0.00004 0.00013 0.00009 2.07047 R39 2.05894 0.00001 -0.00108 0.00294 0.00186 2.06079 R40 2.07160 0.00003 -0.00024 0.00062 0.00038 2.07198 R41 2.05768 -0.00045 0.00002 -0.00020 -0.00018 2.05750 R42 2.06110 0.00106 0.00041 0.00138 0.00178 2.06288 R43 2.06959 0.00010 -0.00007 0.00059 0.00051 2.07010 R44 2.06928 -0.00013 -0.00031 0.00010 -0.00021 2.06907 R45 2.07070 -0.00006 -0.00010 -0.00007 -0.00017 2.07054 R46 2.05592 -0.00084 -0.00037 0.00078 0.00041 2.05632 R47 2.07020 0.00019 0.00013 0.00016 0.00029 2.07049 R48 2.07014 0.00021 0.00054 -0.00062 -0.00008 2.07005 R49 2.05917 0.00027 -0.00017 0.00093 0.00076 2.05993 R50 3.45181 -0.00008 0.00066 -0.00244 -0.00180 3.45001 R51 3.47936 -0.00023 -0.00083 -0.00097 -0.00182 3.47753 R52 2.87499 -0.00006 0.00033 0.00093 0.00123 2.87623 R53 2.06582 -0.00002 0.00033 -0.00051 -0.00018 2.06563 R54 2.06674 -0.00008 0.00021 -0.00061 -0.00041 2.06633 R55 2.06697 0.00013 0.00038 -0.00017 0.00021 2.06718 R56 2.06472 -0.00015 0.00022 -0.00063 -0.00041 2.06431 A1 1.66649 -0.00025 -0.00188 -0.00084 -0.00269 1.66380 A2 1.93232 -0.00081 -0.00300 -0.00418 -0.00713 1.92519 A3 1.99187 0.00097 0.00474 -0.00133 0.00339 1.99526 A4 1.97003 0.00029 -0.00375 0.00292 -0.00088 1.96915 A5 2.03609 -0.00003 0.00477 -0.00373 0.00108 2.03717 A6 1.86423 -0.00018 -0.00119 0.00601 0.00481 1.86903 A7 1.80605 -0.00017 -0.00696 0.00355 -0.00333 1.80272 A8 1.99249 0.00092 0.00511 -0.00606 -0.00104 1.99145 A9 1.92660 -0.00060 -0.00072 0.00200 0.00130 1.92790 A10 1.97603 -0.00086 0.00119 -0.00123 -0.00004 1.97599 A11 1.92974 -0.00027 0.00044 -0.00260 -0.00220 1.92754 A12 1.83520 0.00091 0.00089 0.00416 0.00508 1.84028 A13 2.15942 0.00100 0.00659 -0.00317 0.00353 2.16296 A14 1.85987 -0.00042 -0.00500 -0.00024 -0.00519 1.85469 A15 2.20127 -0.00043 0.00148 0.00019 0.00157 2.20283 A16 1.83208 -0.00022 -0.00227 0.00232 0.00011 1.83219 A17 1.95151 0.00001 0.00121 -0.00334 -0.00214 1.94936 A18 1.92136 0.00012 -0.00096 0.00429 0.00328 1.92465 A19 1.96116 -0.00010 0.00190 -0.00424 -0.00241 1.95875 A20 1.93629 0.00030 0.00114 0.00073 0.00190 1.93819 A21 1.86276 -0.00010 -0.00099 0.00039 -0.00058 1.86218 A22 2.19981 -0.00060 -0.00019 -0.00115 -0.00154 2.19827 A23 2.06417 0.00027 0.00067 0.00001 0.00081 2.06498 A24 2.00715 0.00037 0.00083 0.00079 0.00174 2.00889 A25 2.12996 0.00007 0.00500 -0.00960 -0.00461 2.12535 A26 1.87822 0.00040 0.00236 -0.00386 -0.00147 1.87674 A27 1.87188 -0.00001 -0.00431 0.01013 0.00580 1.87768 A28 1.79944 0.00031 -0.00086 0.00277 0.00189 1.80132 A29 1.89742 -0.00056 -0.00172 0.00363 0.00196 1.89938 A30 1.87268 -0.00022 -0.00075 -0.00355 -0.00430 1.86838 A31 1.98139 -0.00032 0.00320 -0.00766 -0.00462 1.97677 A32 1.89997 0.00049 0.00129 0.00534 0.00667 1.90664 A33 1.93192 0.00040 -0.00106 0.00252 0.00147 1.93338 A34 1.86041 0.00002 -0.00495 0.01113 0.00626 1.86667 A35 1.92409 -0.00038 0.00188 -0.00849 -0.00661 1.91748 A36 1.86058 -0.00021 -0.00074 -0.00196 -0.00272 1.85786 A37 1.98566 0.00004 0.00019 -0.00110 -0.00091 1.98475 A38 1.89641 -0.00150 -0.00182 -0.00659 -0.00833 1.88808 A39 1.87076 0.00029 0.00130 -0.00443 -0.00316 1.86760 A40 1.95220 0.00128 0.00307 0.00973 0.01268 1.96488 A41 1.86302 -0.00015 -0.00176 0.00128 -0.00045 1.86257 A42 1.89176 0.00005 -0.00110 0.00080 -0.00031 1.89145 A43 2.16418 0.00042 0.00634 -0.00594 0.00000 2.16418 A44 2.05805 0.00152 0.00211 0.00773 0.00910 2.06715 A45 2.02934 -0.00165 -0.00338 0.01000 0.00587 2.03521 A46 1.90217 0.00036 -0.00242 0.00102 -0.00143 1.90074 A47 1.92702 -0.00026 0.00299 -0.00078 0.00218 1.92920 A48 1.97775 -0.00030 0.00033 -0.00671 -0.00637 1.97138 A49 2.03137 -0.00034 0.00156 -0.00697 -0.00535 2.02601 A50 1.73922 -0.00016 -0.00116 0.00252 0.00137 1.74059 A51 1.88134 0.00069 -0.00170 0.01082 0.00911 1.89044 A52 1.93220 -0.00036 -0.00216 0.01034 0.00798 1.94018 A53 1.92115 -0.00072 -0.00038 -0.01269 -0.01299 1.90816 A54 1.95537 0.00019 0.00546 -0.01240 -0.00693 1.94844 A55 1.90638 0.00023 -0.00141 -0.00159 -0.00292 1.90346 A56 1.91936 0.00029 -0.00067 0.00784 0.00724 1.92660 A57 1.82624 0.00042 -0.00091 0.00829 0.00731 1.83355 A58 1.97682 0.00033 0.00021 0.00572 0.00577 1.98259 A59 1.88129 0.00006 -0.00036 0.00104 0.00073 1.88202 A60 1.91290 -0.00021 -0.00402 0.00879 0.00484 1.91774 A61 1.89762 -0.00039 0.00131 -0.00465 -0.00332 1.89429 A62 1.92875 0.00017 0.00259 -0.00818 -0.00555 1.92319 A63 1.86226 0.00001 0.00025 -0.00317 -0.00296 1.85930 A64 1.95842 0.00004 0.00156 -0.00492 -0.00343 1.95499 A65 1.91373 0.00014 -0.00155 0.00662 0.00508 1.91882 A66 1.92665 -0.00012 -0.00014 -0.00090 -0.00103 1.92562 A67 1.90828 0.00021 0.00028 0.00036 0.00067 1.90894 A68 1.89051 -0.00026 0.00027 -0.00101 -0.00073 1.88978 A69 1.86367 -0.00002 -0.00049 0.00000 -0.00049 1.86318 A70 1.95117 -0.00063 -0.00039 0.00005 -0.00039 1.95078 A71 1.91404 0.00035 0.00137 -0.00046 0.00092 1.91497 A72 1.89963 0.00017 -0.00123 0.00281 0.00160 1.90124 A73 1.93278 0.00036 0.00151 -0.00128 0.00023 1.93301 A74 1.90894 -0.00007 -0.00124 0.00016 -0.00106 1.90788 A75 1.85448 -0.00016 -0.00007 -0.00127 -0.00135 1.85314 A76 1.93655 -0.00010 0.00120 -0.00252 -0.00132 1.93523 A77 1.90474 -0.00045 -0.00015 -0.00036 -0.00051 1.90423 A78 1.96652 0.00069 -0.00182 0.00688 0.00506 1.97158 A79 1.88702 0.00023 -0.00103 0.00151 0.00049 1.88751 A80 1.90297 -0.00024 0.00157 -0.00476 -0.00318 1.89979 A81 1.86303 -0.00013 0.00018 -0.00082 -0.00064 1.86239 A82 1.99249 -0.00107 -0.00169 -0.00042 -0.00211 1.99038 A83 1.91650 0.00051 0.00103 0.00200 0.00303 1.91953 A84 1.91469 0.00001 -0.00143 0.00206 0.00063 1.91532 A85 1.87827 0.00017 0.00068 -0.00249 -0.00181 1.87646 A86 1.87683 0.00044 0.00084 -0.00136 -0.00051 1.87631 A87 1.88148 0.00000 0.00072 0.00010 0.00082 1.88230 A88 1.91061 -0.00043 -0.00303 0.00456 0.00154 1.91215 A89 1.97549 0.00154 0.00114 0.00159 0.00273 1.97822 A90 1.92201 -0.00024 0.00068 -0.00088 -0.00020 1.92181 A91 1.88481 -0.00043 0.00049 -0.00160 -0.00112 1.88369 A92 1.87484 0.00002 -0.00066 0.00116 0.00049 1.87534 A93 1.89307 -0.00054 0.00131 -0.00491 -0.00360 1.88947 A94 1.79606 0.00004 -0.00098 -0.00233 -0.00332 1.79274 A95 1.92947 -0.00030 0.00148 -0.00584 -0.00435 1.92512 A96 1.97844 0.00011 -0.00428 0.01191 0.00762 1.98606 A97 1.93827 0.00000 0.00217 -0.00364 -0.00145 1.93682 A98 1.97410 0.00007 0.00222 -0.00300 -0.00079 1.97331 A99 1.84976 0.00008 -0.00047 0.00241 0.00195 1.85171 A100 1.66445 -0.00037 -0.00117 -0.00325 -0.00441 1.66004 A101 1.73419 -0.00031 0.00060 -0.00500 -0.00441 1.72978 A102 1.86674 0.00034 -0.00124 0.00742 0.00615 1.87288 A103 1.92420 -0.00005 0.00202 -0.00444 -0.00244 1.92176 A104 1.87480 -0.00018 0.00063 -0.00185 -0.00119 1.87361 A105 1.94668 -0.00004 -0.00125 0.00166 0.00043 1.94710 A106 1.95051 -0.00009 0.00008 -0.00128 -0.00120 1.94930 A107 1.89951 0.00000 -0.00014 -0.00162 -0.00176 1.89775 A108 1.89737 -0.00009 -0.00253 0.00700 0.00443 1.90180 A109 1.87738 0.00004 0.00206 -0.00346 -0.00137 1.87601 A110 1.90483 -0.00006 0.00277 -0.00663 -0.00387 1.90097 A111 1.94689 0.00022 0.00149 -0.00157 -0.00009 1.94680 A112 1.93134 -0.00005 -0.00244 0.00430 0.00188 1.93322 A113 1.90485 -0.00007 -0.00117 -0.00001 -0.00118 1.90367 D1 0.81398 0.00098 0.01627 -0.00692 0.00935 0.82333 D2 -1.34139 0.00164 0.01669 -0.00432 0.01231 -1.32909 D3 2.87912 0.00028 0.01265 -0.00705 0.00556 2.88468 D4 -1.22781 0.00103 0.02218 -0.00850 0.01368 -1.21413 D5 2.90000 0.00168 0.02260 -0.00591 0.01665 2.91664 D6 0.83733 0.00033 0.01856 -0.00864 0.00990 0.84723 D7 2.95151 0.00118 0.02264 -0.01229 0.01036 2.96187 D8 0.79613 0.00183 0.02306 -0.00970 0.01332 0.80945 D9 -1.26654 0.00048 0.01902 -0.01243 0.00657 -1.25996 D10 1.91985 -0.00050 -0.00477 -0.00975 -0.01462 1.90524 D11 -0.86787 -0.00075 -0.01322 -0.00119 -0.01444 -0.88231 D12 -2.35231 -0.00146 -0.01020 -0.01400 -0.02428 -2.37658 D13 1.14315 -0.00170 -0.01865 -0.00544 -0.02410 1.11905 D14 -0.18341 -0.00148 -0.01119 -0.00612 -0.01737 -0.20078 D15 -2.97113 -0.00173 -0.01963 0.00244 -0.01720 -2.98833 D16 0.97789 -0.00041 -0.00533 0.00119 -0.00413 0.97376 D17 -1.13292 -0.00026 -0.00581 0.00323 -0.00257 -1.13549 D18 3.08550 -0.00057 -0.00645 0.00066 -0.00578 3.07972 D19 -0.86672 0.00019 0.00041 0.00297 0.00339 -0.86333 D20 -2.97752 0.00034 -0.00007 0.00501 0.00495 -2.97257 D21 1.24089 0.00003 -0.00071 0.00244 0.00174 1.24263 D22 -3.12707 0.00016 -0.00214 0.00093 -0.00122 -3.12829 D23 1.04531 0.00031 -0.00262 0.00298 0.00034 1.04565 D24 -1.01946 0.00000 -0.00325 0.00041 -0.00286 -1.02233 D25 1.16073 -0.00011 -0.00752 0.01282 0.00534 1.16607 D26 -0.94273 -0.00029 -0.00676 0.01059 0.00386 -0.93887 D27 -3.06495 -0.00049 -0.00974 0.01646 0.00675 -3.05820 D28 3.08056 0.00021 -0.00342 0.00835 0.00493 3.08549 D29 0.97710 0.00004 -0.00266 0.00612 0.00345 0.98055 D30 -1.14512 -0.00017 -0.00564 0.01199 0.00634 -1.13878 D31 -0.98072 0.00042 -0.00590 0.01463 0.00872 -0.97200 D32 -3.08418 0.00025 -0.00514 0.01240 0.00724 -3.07694 D33 1.07679 0.00004 -0.00812 0.01827 0.01013 1.08692 D34 -0.50167 -0.00084 -0.01343 0.01186 -0.00161 -0.50327 D35 -2.63259 -0.00059 -0.01497 0.01743 0.00246 -2.63013 D36 1.58317 -0.00055 -0.01387 0.01625 0.00240 1.58557 D37 1.66450 -0.00033 -0.01118 0.00609 -0.00517 1.65933 D38 -0.46642 -0.00007 -0.01272 0.01166 -0.00111 -0.46753 D39 -2.53384 -0.00003 -0.01162 0.01048 -0.00117 -2.53501 D40 -2.56462 0.00009 -0.00897 0.00878 -0.00026 -2.56488 D41 1.58764 0.00034 -0.01052 0.01436 0.00381 1.59145 D42 -0.47978 0.00038 -0.00941 0.01318 0.00375 -0.47603 D43 0.64698 0.00057 0.00516 0.01051 0.01561 0.66259 D44 -1.42356 -0.00026 0.00066 0.01687 0.01754 -1.40601 D45 2.84963 -0.00020 0.00252 0.01785 0.02038 2.87000 D46 -1.41359 0.00076 0.00973 0.01115 0.02076 -1.39283 D47 2.79905 -0.00006 0.00523 0.01751 0.02270 2.82175 D48 0.78906 0.00000 0.00709 0.01849 0.02553 0.81458 D49 2.76111 0.00099 0.00792 0.01230 0.02012 2.78124 D50 0.69057 0.00016 0.00341 0.01867 0.02206 0.71263 D51 -1.31943 0.00022 0.00528 0.01964 0.02489 -1.29454 D52 -2.65006 -0.00154 -0.01549 -0.01386 -0.02926 -2.67932 D53 0.31647 -0.00116 -0.00537 -0.01632 -0.02166 0.29480 D54 0.06775 -0.00115 -0.00628 -0.02441 -0.03068 0.03707 D55 3.03428 -0.00078 0.00384 -0.02687 -0.02309 3.01120 D56 0.58398 0.00023 0.00309 0.00929 0.01247 0.59644 D57 -1.48694 0.00035 0.00041 0.01755 0.01798 -1.46895 D58 2.72227 0.00040 0.00282 0.01062 0.01348 2.73575 D59 -2.19277 -0.00040 -0.00687 0.01901 0.01218 -2.18059 D60 2.01950 -0.00027 -0.00955 0.02727 0.01770 2.03720 D61 -0.05447 -0.00023 -0.00713 0.02034 0.01319 -0.04129 D62 -0.03275 0.00024 0.00628 -0.01306 -0.00682 -0.03957 D63 2.03200 -0.00010 0.00848 -0.02290 -0.01442 2.01758 D64 -2.17396 0.00004 0.01092 -0.02439 -0.01348 -2.18743 D65 2.09188 0.00005 0.00735 -0.01805 -0.01073 2.08116 D66 -2.12655 -0.00028 0.00955 -0.02789 -0.01833 -2.14488 D67 -0.04933 -0.00014 0.01200 -0.02938 -0.01738 -0.06671 D68 -2.10758 0.00006 0.00816 -0.01989 -0.01178 -2.11936 D69 -0.04284 -0.00027 0.01036 -0.02973 -0.01938 -0.06221 D70 2.03439 -0.00013 0.01281 -0.03123 -0.01843 2.01596 D71 1.83275 -0.00013 -0.00413 0.00849 0.00426 1.83700 D72 -2.38143 0.00002 -0.00748 0.02134 0.01379 -2.36764 D73 -0.34187 0.00029 -0.00823 0.02359 0.01534 -0.32653 D74 -1.13877 -0.00049 -0.01396 0.01094 -0.00306 -1.14183 D75 0.93024 -0.00034 -0.01731 0.02379 0.00648 0.93671 D76 2.96980 -0.00007 -0.01805 0.02604 0.00802 2.97782 D77 1.67035 -0.00120 -0.00643 0.00706 0.00062 1.67096 D78 -1.74924 -0.00020 0.01707 0.05949 0.07660 -1.67264 D79 -2.50438 -0.00036 -0.00073 -0.00190 -0.00269 -2.50707 D80 0.35922 0.00065 0.02276 0.05054 0.07330 0.43251 D81 -0.52083 -0.00068 -0.00267 -0.00314 -0.00586 -0.52670 D82 2.34277 0.00033 0.02082 0.04930 0.07012 2.41288 D83 -0.87480 0.00026 0.00988 0.01891 0.02878 -0.84602 D84 -3.06186 -0.00027 0.00713 0.01208 0.01932 -3.04254 D85 1.18044 0.00029 0.00867 0.01693 0.02562 1.20606 D86 -2.96644 -0.00017 0.00974 0.00933 0.01903 -2.94742 D87 1.12969 -0.00070 0.00699 0.00250 0.00956 1.13925 D88 -0.91120 -0.00014 0.00853 0.00735 0.01586 -0.89534 D89 1.30403 0.00026 0.01239 0.00981 0.02215 1.32618 D90 -0.88303 -0.00027 0.00964 0.00298 0.01268 -0.87034 D91 -2.92391 0.00029 0.01118 0.00783 0.01898 -2.90493 D92 1.03658 0.00020 -0.00749 -0.01300 -0.02052 1.01607 D93 -1.21518 0.00057 -0.00991 -0.00413 -0.01409 -1.22927 D94 2.95572 0.00007 -0.01012 -0.01287 -0.02300 2.93271 D95 -3.08957 -0.00076 -0.00734 -0.01494 -0.02230 -3.11187 D96 0.94186 -0.00040 -0.00976 -0.00607 -0.01587 0.92598 D97 -1.17043 -0.00090 -0.00997 -0.01481 -0.02478 -1.19522 D98 -1.02312 -0.00007 -0.00805 -0.00775 -0.01580 -1.03892 D99 3.00830 0.00029 -0.01047 0.00113 -0.00937 2.99893 D100 0.89601 -0.00021 -0.01068 -0.00761 -0.01828 0.87773 D101 1.29005 0.00020 0.00478 0.03071 0.03547 1.32552 D102 -0.81939 0.00063 0.00820 0.03433 0.04253 -0.77686 D103 -2.84369 0.00045 0.00625 0.03954 0.04569 -2.79800 D104 -0.91648 0.00036 0.00371 0.03010 0.03386 -0.88262 D105 -3.02591 0.00079 0.00712 0.03371 0.04092 -2.98500 D106 1.23297 0.00061 0.00517 0.03892 0.04408 1.27706 D107 -2.96574 -0.00023 0.00476 0.02237 0.02715 -2.93859 D108 1.20801 0.00019 0.00817 0.02598 0.03421 1.24221 D109 -0.81629 0.00001 0.00623 0.03119 0.03737 -0.77892 D110 -2.41268 -0.00003 -0.00096 -0.01998 -0.02092 -2.43361 D111 -0.22019 -0.00034 0.00225 -0.02560 -0.02333 -0.24352 D112 1.79551 0.00025 0.00015 -0.01405 -0.01388 1.78163 D113 1.00275 -0.00148 -0.02474 -0.07136 -0.09613 0.90662 D114 -3.08795 -0.00179 -0.02152 -0.07698 -0.09853 3.09671 D115 -1.07224 -0.00120 -0.02363 -0.06543 -0.08908 -1.16133 D116 -0.96137 0.00054 0.00976 -0.01302 -0.00329 -0.96466 D117 -3.08551 0.00014 0.00945 -0.01481 -0.00538 -3.09089 D118 1.14917 0.00016 0.01105 -0.01827 -0.00724 1.14193 D119 -3.14128 0.00053 0.00922 -0.00817 0.00107 -3.14021 D120 1.01777 0.00014 0.00891 -0.00996 -0.00103 1.01674 D121 -1.03074 0.00015 0.01052 -0.01342 -0.00289 -1.03363 D122 1.20739 0.00046 0.01094 -0.01465 -0.00369 1.20370 D123 -0.91675 0.00006 0.01063 -0.01643 -0.00579 -0.92254 D124 -2.96526 0.00008 0.01224 -0.01990 -0.00765 -2.97291 D125 -0.87658 0.00002 0.02174 -0.01465 0.00708 -0.86949 D126 -2.95414 0.00009 0.02237 -0.01475 0.00761 -2.94653 D127 1.26281 0.00012 0.02337 -0.01775 0.00561 1.26841 D128 1.14165 0.00023 0.01843 -0.01471 0.00369 1.14534 D129 -0.93591 0.00030 0.01906 -0.01481 0.00421 -0.93170 D130 -3.00215 0.00033 0.02006 -0.01781 0.00221 -2.99994 D131 -3.01443 0.00005 0.01895 -0.01700 0.00200 -3.01244 D132 1.19119 0.00012 0.01958 -0.01710 0.00253 1.19371 D133 -0.87505 0.00015 0.02058 -0.02010 0.00052 -0.87453 D134 0.92344 -0.00012 0.00429 -0.03532 -0.03106 0.89238 D135 -1.17667 0.00013 0.00277 -0.03377 -0.03100 -1.20767 D136 3.08611 0.00019 0.00478 -0.03523 -0.03045 3.05566 D137 3.04162 -0.00110 0.00153 -0.04557 -0.04409 2.99753 D138 0.94151 -0.00085 0.00000 -0.04402 -0.04402 0.89749 D139 -1.07890 -0.00079 0.00201 -0.04547 -0.04347 -1.12238 D140 -1.24671 -0.00031 -0.00070 -0.03225 -0.03298 -1.27969 D141 2.93637 -0.00006 -0.00223 -0.03069 -0.03292 2.90345 D142 0.91596 0.00000 -0.00022 -0.03215 -0.03237 0.88359 D143 -2.69114 -0.00028 -0.00397 0.00884 0.00482 -2.68632 D144 1.46718 0.00049 -0.00015 0.00512 0.00501 1.47219 D145 -0.58718 -0.00018 0.00177 -0.00764 -0.00590 -0.59309 D146 2.28366 -0.00016 -0.00353 0.00315 -0.00029 2.28337 D147 -1.84284 -0.00028 -0.00294 0.01343 0.01035 -1.83249 D148 0.20262 0.00036 -0.00540 0.01984 0.01449 0.21711 D149 -0.94916 -0.00026 -0.00623 0.01442 0.00823 -0.94093 D150 1.20151 0.00001 -0.00359 0.01249 0.00892 1.21043 D151 -3.05971 0.00011 -0.00361 0.01231 0.00872 -3.05099 D152 1.14165 -0.00025 -0.00564 0.01617 0.01052 1.15217 D153 -2.99087 0.00002 -0.00300 0.01424 0.01121 -2.97966 D154 -0.96891 0.00012 -0.00302 0.01405 0.01101 -0.95790 D155 -3.10314 -0.00037 -0.00308 0.00494 0.00189 -3.10125 D156 -0.95247 -0.00009 -0.00044 0.00301 0.00258 -0.94989 D157 1.06949 0.00001 -0.00046 0.00282 0.00239 1.07188 D158 0.96821 0.00001 -0.00223 0.01112 0.00889 0.97710 D159 -1.17181 -0.00025 -0.00480 0.01260 0.00781 -1.16400 D160 3.07335 -0.00023 -0.00485 0.01480 0.00994 3.08330 D161 3.09546 0.00037 -0.00296 0.01649 0.01352 3.10898 D162 0.95545 0.00010 -0.00553 0.01797 0.01244 0.96788 D163 -1.08258 0.00013 -0.00559 0.02017 0.01457 -1.06801 D164 -1.16303 0.00031 -0.00324 0.01614 0.01289 -1.15014 D165 2.98014 0.00005 -0.00582 0.01761 0.01181 2.99195 D166 0.94211 0.00008 -0.00587 0.01981 0.01395 0.95606 D167 0.88119 0.00007 0.00423 -0.01216 -0.00791 0.87328 D168 -1.23824 -0.00008 0.00534 -0.01617 -0.01081 -1.24905 D169 2.97764 0.00005 0.00399 -0.01065 -0.00664 2.97100 D170 0.36282 -0.00034 0.00807 -0.02732 -0.01922 0.34360 D171 2.47342 -0.00010 0.00961 -0.02722 -0.01759 2.45583 D172 -1.74526 -0.00020 0.01091 -0.03280 -0.02186 -1.76712 D173 -0.81776 0.00008 -0.00825 0.02361 0.01541 -0.80235 D174 -2.88504 -0.00005 -0.01008 0.02438 0.01433 -2.87070 D175 1.27392 -0.00007 -0.00790 0.02248 0.01459 1.28851 D176 1.28741 0.00022 -0.00730 0.02388 0.01661 1.30402 D177 -0.77987 0.00009 -0.00912 0.02465 0.01554 -0.76433 D178 -2.90410 0.00007 -0.00695 0.02274 0.01579 -2.88831 D179 -2.86500 0.00013 -0.00831 0.02206 0.01378 -2.85122 D180 1.35090 0.00001 -0.01013 0.02283 0.01270 1.36361 D181 -0.77333 -0.00002 -0.00796 0.02092 0.01296 -0.76037 Item Value Threshold Converged? Maximum Force 0.002352 0.000450 NO RMS Force 0.000555 0.000300 NO Maximum Displacement 0.175273 0.001800 NO RMS Displacement 0.034435 0.001200 NO Predicted change in Energy=-7.365857D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.761813 -0.646875 -0.425646 2 6 0 3.635284 0.675658 0.414470 3 6 0 2.447219 -1.252744 0.064589 4 6 0 3.247762 0.164702 1.828035 5 6 0 1.353945 -1.386517 -0.699721 6 6 0 2.615015 1.708198 -0.169240 7 6 0 -0.061716 -1.429876 -0.210330 8 6 0 -0.856124 -0.099552 -0.487143 9 6 0 1.283735 1.261320 -0.813224 10 6 0 -0.078584 1.207721 -0.053448 11 6 0 -2.258246 -0.217945 0.194259 12 6 0 -2.153182 -0.024141 1.726335 13 6 0 -0.002102 1.306677 1.482325 14 6 0 -1.392672 1.242440 2.133667 15 8 0 1.238204 1.134413 -2.032700 16 1 0 4.596640 1.202060 0.447787 17 1 0 1.466929 -1.313917 -1.778379 18 1 0 -0.597488 -2.235101 -0.725618 19 1 0 -0.096122 -1.667439 0.853191 20 1 0 -1.002970 -0.033943 -1.568558 21 6 0 -0.735207 2.514797 -0.596930 22 1 0 -1.628848 -0.893301 2.139363 23 1 0 -3.152407 -0.023631 2.170434 24 1 0 0.492403 2.240427 1.772453 25 1 0 0.601059 0.494101 1.884187 26 1 0 -1.983203 2.126943 1.875254 27 1 0 -1.283220 1.256275 3.223742 28 6 0 5.002326 -1.455532 0.028503 29 1 0 5.014318 -1.690223 1.094539 30 1 0 5.916803 -0.895813 -0.196124 31 1 0 5.046243 -2.403338 -0.517894 32 6 0 3.897444 -0.424466 -1.937477 33 1 0 4.854423 0.064117 -2.151943 34 1 0 3.104965 0.193226 -2.355239 35 1 0 3.895089 -1.386660 -2.461538 36 6 0 2.476807 -1.163659 1.578106 37 1 0 3.116515 2.244907 -0.979092 38 1 0 2.399222 2.441246 0.616928 39 1 0 3.019749 -2.017137 1.998519 40 1 0 1.488981 -1.177243 2.038828 41 1 0 2.645041 0.896484 2.370631 42 1 0 4.145627 -0.009101 2.427418 43 16 0 -2.978470 -1.908974 -0.160000 44 16 0 -3.500042 1.010652 -0.543319 45 6 0 -4.718609 -1.383583 0.010134 46 6 0 -4.902499 -0.140871 -0.849191 47 1 0 -4.950038 -1.184085 1.059646 48 1 0 -5.344310 -2.210671 -0.336374 49 1 0 -5.824853 0.389850 -0.595777 50 1 0 -4.921078 -0.402543 -1.909608 51 1 0 -0.929360 2.436290 -1.667158 52 1 0 -0.049591 3.354973 -0.434981 53 1 0 -1.664420 2.766571 -0.088383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989711 0.1490619 0.1424356 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.7160403515 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2533.6344832467 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999909 0.013475 0.000817 0.000323 Ang= 1.55 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25789872. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 1807 851. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 2357 2113. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88172741 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175703 -0.000292458 0.000477205 2 6 0.000309592 -0.000282708 0.000238446 3 6 -0.001036342 0.000654429 -0.001566056 4 6 0.000072504 0.000158576 0.001448674 5 6 -0.001914215 0.000135314 0.001412574 6 6 0.002679454 -0.000529887 -0.001311656 7 6 0.000054707 -0.000882863 0.001566880 8 6 -0.000534629 -0.001133416 -0.000028441 9 6 -0.004186001 -0.000184484 0.000325453 10 6 0.000817594 -0.001004267 0.000111338 11 6 0.000168986 0.000657280 -0.000699202 12 6 -0.000297692 -0.000069514 0.000774777 13 6 0.000584526 0.000151655 -0.000388540 14 6 0.000389366 -0.000064384 -0.000417407 15 8 0.005560419 0.001537079 -0.002144702 16 1 -0.000015770 -0.000055194 -0.000121984 17 1 -0.000869425 0.001329998 0.000505437 18 1 0.000683719 -0.000420838 0.000449865 19 1 -0.000283237 0.000429807 0.000658865 20 1 0.000127318 0.000446215 -0.000016483 21 6 -0.000239173 -0.000350882 0.000189511 22 1 -0.000168907 -0.000271453 0.000057985 23 1 -0.000406355 -0.000459785 -0.000494020 24 1 -0.000180811 -0.000055703 -0.000196513 25 1 0.000142160 -0.000152587 -0.000599996 26 1 0.000354626 -0.000024750 -0.000190995 27 1 -0.000148900 0.000050566 -0.000106635 28 6 0.000068711 -0.000055372 -0.000259732 29 1 0.000157271 0.000157742 -0.000052197 30 1 -0.000001570 -0.000012967 -0.000152697 31 1 0.000012588 0.000011462 -0.000026635 32 6 -0.000463071 -0.000716719 0.000333339 33 1 -0.000186049 0.000121012 0.000363940 34 1 -0.000708225 -0.000208001 0.000896072 35 1 -0.000230240 -0.000082248 0.000289222 36 6 -0.000459732 0.000024458 -0.000022650 37 1 0.000504976 0.000018275 -0.000060903 38 1 -0.000431518 -0.000376867 0.000197864 39 1 -0.000134698 0.000203114 0.000070404 40 1 -0.000439033 -0.000190228 -0.000089995 41 1 0.000011766 -0.000188270 0.000419663 42 1 0.000181898 0.000057743 -0.000082775 43 16 -0.000050256 0.000632916 -0.001840829 44 16 0.000559453 0.000054616 0.001372612 45 6 0.000190439 0.000256232 0.000275770 46 6 0.000142375 0.000345515 -0.000807303 47 1 0.000233476 0.000102901 -0.000280323 48 1 0.000054964 -0.000023360 -0.000181956 49 1 -0.000310148 0.000075566 -0.000185420 50 1 -0.000222020 0.000103430 -0.000005653 51 1 -0.000153671 0.000122507 0.000212720 52 1 0.000082740 -0.000074365 -0.000158935 53 1 -0.000249640 0.000325161 -0.000157985 ------------------------------------------------------------------- Cartesian Forces: Max 0.005560419 RMS 0.000808526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004165738 RMS 0.000771952 Search for a local minimum. Step number 7 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 5 6 7 DE= 1.15D-04 DEPred=-7.37D-04 R=-1.56D-01 Trust test=-1.56D-01 RLast= 3.15D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00267 0.00299 0.00405 Eigenvalues --- 0.00467 0.00505 0.00610 0.00834 0.00883 Eigenvalues --- 0.01191 0.01286 0.01505 0.01767 0.01814 Eigenvalues --- 0.02019 0.02387 0.02495 0.02935 0.03411 Eigenvalues --- 0.03495 0.03861 0.03957 0.04045 0.04145 Eigenvalues --- 0.04193 0.04309 0.04347 0.04545 0.04616 Eigenvalues --- 0.04771 0.04808 0.04992 0.05010 0.05106 Eigenvalues --- 0.05142 0.05206 0.05237 0.05333 0.05417 Eigenvalues --- 0.05453 0.05579 0.05638 0.05678 0.05793 Eigenvalues --- 0.05814 0.05885 0.05997 0.06085 0.06242 Eigenvalues --- 0.06472 0.06854 0.07095 0.07466 0.07587 Eigenvalues --- 0.07896 0.08067 0.08161 0.08229 0.08334 Eigenvalues --- 0.08394 0.08736 0.09339 0.09427 0.09620 Eigenvalues --- 0.09948 0.10123 0.10484 0.10629 0.10910 Eigenvalues --- 0.10997 0.11131 0.11739 0.11976 0.12382 Eigenvalues --- 0.12628 0.13576 0.14602 0.15052 0.15664 Eigenvalues --- 0.15882 0.15923 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16009 0.16046 0.16393 0.16659 Eigenvalues --- 0.18280 0.19031 0.20011 0.20378 0.20604 Eigenvalues --- 0.21218 0.21506 0.21646 0.23459 0.23815 Eigenvalues --- 0.24131 0.24680 0.25031 0.25228 0.25427 Eigenvalues --- 0.26198 0.26433 0.26496 0.26609 0.27280 Eigenvalues --- 0.27467 0.27523 0.28407 0.28458 0.28905 Eigenvalues --- 0.28919 0.29241 0.30024 0.30291 0.31302 Eigenvalues --- 0.32343 0.33492 0.33599 0.33801 0.33843 Eigenvalues --- 0.33858 0.33888 0.33951 0.33983 0.34022 Eigenvalues --- 0.34034 0.34040 0.34048 0.34053 0.34072 Eigenvalues --- 0.34076 0.34133 0.34166 0.34231 0.34274 Eigenvalues --- 0.34293 0.34309 0.34355 0.34396 0.34490 Eigenvalues --- 0.34514 0.34866 0.34926 0.35030 0.35905 Eigenvalues --- 0.36410 0.54053 0.85787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.07055373D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.36373 0.46587 0.17040 Iteration 1 RMS(Cart)= 0.03734487 RMS(Int)= 0.00073510 Iteration 2 RMS(Cart)= 0.00108469 RMS(Int)= 0.00009490 Iteration 3 RMS(Cart)= 0.00000083 RMS(Int)= 0.00009490 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97048 0.00239 0.00323 -0.00427 -0.00097 2.96951 R2 2.88798 0.00206 0.00123 -0.00142 -0.00022 2.88776 R3 2.92697 -0.00057 0.00027 -0.00109 -0.00082 2.92615 R4 2.89905 0.00004 0.00019 0.00005 0.00024 2.89928 R5 2.93329 0.00083 0.00267 -0.00512 -0.00249 2.93080 R6 2.95657 0.00381 0.00539 -0.00534 0.00005 2.95662 R7 2.07217 -0.00007 -0.00051 0.00099 0.00048 2.07265 R8 2.53344 -0.00064 -0.00179 0.00337 0.00157 2.53502 R9 2.86563 -0.00037 0.00097 -0.00167 -0.00069 2.86494 R10 2.94056 0.00052 0.00226 -0.00437 -0.00218 2.93838 R11 2.06421 -0.00024 0.00036 -0.00081 -0.00044 2.06376 R12 2.06632 -0.00009 -0.00099 0.00199 0.00100 2.06732 R13 2.83174 0.00049 -0.00037 0.00066 0.00021 2.83195 R14 2.05411 -0.00133 -0.00156 0.00222 0.00066 2.05476 R15 2.91944 0.00153 0.00274 -0.00334 -0.00058 2.91886 R16 2.06614 0.00017 -0.00059 0.00152 0.00093 2.06707 R17 2.07180 -0.00053 -0.00078 0.00106 0.00027 2.07207 R18 2.97443 0.00417 0.00670 -0.00880 -0.00211 2.97232 R19 2.07092 -0.00078 -0.00149 0.00226 0.00077 2.07168 R20 2.06032 0.00070 0.00114 -0.00161 -0.00047 2.05985 R21 2.98889 0.00185 0.00535 -0.00868 -0.00334 2.98555 R22 2.95443 0.00290 0.00885 -0.01401 -0.00513 2.94930 R23 2.06606 -0.00035 -0.00066 0.00145 0.00078 2.06684 R24 2.94945 -0.00073 0.00280 -0.00518 -0.00229 2.94716 R25 2.31852 -0.00156 -0.00088 0.00215 0.00127 2.31979 R26 2.91180 -0.00040 0.00074 -0.00151 -0.00081 2.91099 R27 2.94881 -0.00050 0.00045 -0.00127 -0.00081 2.94799 R28 2.92502 -0.00109 -0.00188 0.00221 0.00036 2.92539 R29 3.53727 0.00086 0.00612 -0.01115 -0.00506 3.53221 R30 3.58328 -0.00019 0.00263 -0.00652 -0.00391 3.57937 R31 2.89598 -0.00035 0.00061 -0.00058 0.00007 2.89605 R32 2.07092 0.00012 -0.00042 0.00101 0.00058 2.07150 R33 2.06636 -0.00010 -0.00014 0.00043 0.00029 2.06665 R34 2.90432 -0.00025 0.00170 -0.00229 -0.00060 2.90371 R35 2.07061 -0.00025 -0.00033 0.00048 0.00015 2.07076 R36 2.05761 -0.00054 -0.00133 0.00192 0.00059 2.05821 R37 2.06824 0.00038 0.00039 -0.00052 -0.00014 2.06810 R38 2.07047 -0.00004 -0.00007 0.00018 0.00011 2.07057 R39 2.06079 -0.00021 -0.00154 0.00305 0.00151 2.06231 R40 2.07198 0.00000 -0.00032 0.00073 0.00040 2.07239 R41 2.05750 0.00028 0.00012 -0.00009 0.00003 2.05753 R42 2.06288 0.00009 -0.00100 0.00208 0.00108 2.06396 R43 2.07010 -0.00008 -0.00035 0.00064 0.00029 2.07039 R44 2.06907 -0.00001 0.00003 0.00008 0.00011 2.06917 R45 2.07054 0.00008 0.00007 -0.00001 0.00006 2.07060 R46 2.05632 -0.00111 -0.00038 -0.00049 -0.00088 2.05545 R47 2.07049 0.00018 -0.00014 0.00045 0.00031 2.07080 R48 2.07005 0.00018 0.00023 -0.00032 -0.00009 2.06996 R49 2.05993 -0.00013 -0.00054 0.00091 0.00036 2.06029 R50 3.45001 0.00052 0.00136 -0.00306 -0.00168 3.44833 R51 3.47753 0.00073 0.00088 -0.00180 -0.00090 3.47663 R52 2.87623 -0.00018 -0.00068 0.00033 -0.00032 2.87590 R53 2.06563 0.00008 0.00023 -0.00032 -0.00010 2.06553 R54 2.06633 0.00006 0.00033 -0.00057 -0.00024 2.06609 R55 2.06718 0.00001 -0.00001 -0.00001 -0.00002 2.06715 R56 2.06431 0.00000 0.00034 -0.00051 -0.00017 2.06413 A1 1.66380 -0.00042 0.00108 -0.00184 -0.00077 1.66303 A2 1.92519 0.00009 0.00354 -0.00919 -0.00567 1.91952 A3 1.99526 0.00093 -0.00058 0.00646 0.00587 2.00114 A4 1.96915 0.00036 -0.00069 -0.00263 -0.00331 1.96583 A5 2.03717 0.00053 0.00090 0.00442 0.00531 2.04247 A6 1.86903 -0.00130 -0.00345 0.00164 -0.00180 1.86723 A7 1.80272 -0.00094 -0.00020 -0.00430 -0.00446 1.79827 A8 1.99145 0.00257 0.00237 0.01059 0.01299 2.00444 A9 1.92790 -0.00045 -0.00107 -0.00080 -0.00194 1.92596 A10 1.97599 -0.00115 0.00042 -0.00355 -0.00316 1.97282 A11 1.92754 0.00015 0.00154 -0.00633 -0.00480 1.92274 A12 1.84028 -0.00020 -0.00294 0.00378 0.00082 1.84110 A13 2.16296 -0.00061 -0.00005 0.00132 0.00134 2.16430 A14 1.85469 -0.00003 0.00163 -0.00436 -0.00270 1.85199 A15 2.20283 0.00059 -0.00050 0.00171 0.00113 2.20397 A16 1.83219 0.00051 -0.00083 0.00183 0.00100 1.83320 A17 1.94936 -0.00055 0.00177 -0.00357 -0.00181 1.94755 A18 1.92465 0.00019 -0.00241 0.00528 0.00288 1.92752 A19 1.95875 0.00009 0.00217 -0.00367 -0.00150 1.95725 A20 1.93819 -0.00018 -0.00083 0.00123 0.00041 1.93860 A21 1.86218 -0.00006 0.00004 -0.00091 -0.00088 1.86130 A22 2.19827 0.00106 0.00092 -0.00157 -0.00093 2.19735 A23 2.06498 -0.00042 -0.00029 0.00103 0.00090 2.06588 A24 2.00889 -0.00072 -0.00083 0.00048 -0.00022 2.00867 A25 2.12535 0.00047 0.00460 -0.00067 0.00405 2.12940 A26 1.87674 0.00105 0.00172 -0.00110 0.00057 1.87731 A27 1.87768 -0.00129 -0.00513 0.00471 -0.00045 1.87723 A28 1.80132 -0.00051 -0.00149 0.00439 0.00287 1.80419 A29 1.89938 0.00039 -0.00182 -0.00098 -0.00284 1.89654 A30 1.86838 -0.00008 0.00248 -0.00784 -0.00535 1.86303 A31 1.97677 0.00261 0.00400 -0.00390 0.00009 1.97686 A32 1.90664 -0.00127 -0.00382 0.00386 0.00013 1.90678 A33 1.93338 -0.00073 -0.00129 0.00115 -0.00019 1.93319 A34 1.86667 -0.00010 -0.00564 0.01231 0.00661 1.87329 A35 1.91748 -0.00106 0.00483 -0.01002 -0.00512 1.91236 A36 1.85786 0.00044 0.00148 -0.00283 -0.00135 1.85651 A37 1.98475 -0.00081 0.00064 -0.00307 -0.00242 1.98233 A38 1.88808 0.00143 0.00469 -0.00565 -0.00105 1.88703 A39 1.86760 0.00061 0.00245 -0.00014 0.00235 1.86994 A40 1.96488 -0.00086 -0.00704 0.00304 -0.00392 1.96096 A41 1.86257 0.00030 -0.00030 0.00396 0.00359 1.86616 A42 1.89145 -0.00065 -0.00017 0.00218 0.00204 1.89349 A43 2.16418 0.00218 0.00211 -0.01068 -0.00921 2.15497 A44 2.06715 0.00069 -0.00508 0.00257 -0.00357 2.06358 A45 2.03521 -0.00309 -0.00486 -0.00111 -0.00698 2.02823 A46 1.90074 -0.00005 0.00010 0.00387 0.00396 1.90471 A47 1.92920 -0.00044 -0.00039 -0.00401 -0.00439 1.92481 A48 1.97138 0.00060 0.00416 -0.00836 -0.00421 1.96718 A49 2.02601 0.00086 0.00393 -0.00344 0.00055 2.02656 A50 1.74059 -0.00062 -0.00126 0.00163 0.00033 1.74092 A51 1.89044 -0.00031 -0.00636 0.01038 0.00401 1.89445 A52 1.94018 -0.00027 -0.00580 0.00458 -0.00115 1.93904 A53 1.90816 0.00170 0.00814 -0.00511 0.00301 1.91117 A54 1.94844 -0.00021 0.00623 -0.01226 -0.00602 1.94242 A55 1.90346 -0.00064 0.00139 -0.00145 -0.00008 1.90337 A56 1.92660 0.00000 -0.00483 0.00623 0.00135 1.92795 A57 1.83355 -0.00058 -0.00496 0.00816 0.00326 1.83681 A58 1.98259 0.00026 -0.00360 0.00457 0.00108 1.98367 A59 1.88202 -0.00035 -0.00058 0.00211 0.00151 1.88352 A60 1.91774 -0.00045 -0.00442 0.00806 0.00359 1.92133 A61 1.89429 0.00051 0.00255 -0.00389 -0.00136 1.89294 A62 1.92319 -0.00011 0.00440 -0.00823 -0.00386 1.91934 A63 1.85930 0.00014 0.00197 -0.00306 -0.00106 1.85824 A64 1.95499 0.00012 0.00270 -0.00408 -0.00137 1.95362 A65 1.91882 -0.00002 -0.00375 0.00800 0.00424 1.92306 A66 1.92562 -0.00020 0.00061 -0.00238 -0.00176 1.92386 A67 1.90894 -0.00035 -0.00033 0.00027 -0.00005 1.90889 A68 1.88978 0.00032 0.00055 -0.00176 -0.00123 1.88855 A69 1.86318 0.00012 0.00015 0.00000 0.00016 1.86334 A70 1.95078 0.00060 0.00012 0.00134 0.00149 1.95228 A71 1.91497 -0.00009 -0.00013 -0.00021 -0.00035 1.91461 A72 1.90124 -0.00035 -0.00143 0.00253 0.00109 1.90232 A73 1.93301 -0.00040 0.00035 -0.00150 -0.00115 1.93186 A74 1.90788 0.00011 0.00026 -0.00026 -0.00002 1.90786 A75 1.85314 0.00010 0.00083 -0.00199 -0.00115 1.85198 A76 1.93523 -0.00029 0.00124 -0.00292 -0.00168 1.93355 A77 1.90423 0.00042 0.00027 0.00093 0.00121 1.90543 A78 1.97158 -0.00043 -0.00383 0.00722 0.00340 1.97498 A79 1.88751 -0.00001 -0.00065 0.00099 0.00034 1.88785 A80 1.89979 0.00024 0.00255 -0.00518 -0.00263 1.89715 A81 1.86239 0.00010 0.00047 -0.00115 -0.00068 1.86171 A82 1.99038 -0.00022 0.00078 -0.00192 -0.00114 1.98924 A83 1.91953 -0.00013 -0.00158 0.00287 0.00128 1.92081 A84 1.91532 0.00002 -0.00088 0.00239 0.00152 1.91684 A85 1.87646 0.00016 0.00138 -0.00277 -0.00139 1.87507 A86 1.87631 0.00014 0.00061 -0.00121 -0.00060 1.87571 A87 1.88230 0.00005 -0.00028 0.00060 0.00032 1.88262 A88 1.91215 -0.00053 -0.00199 0.00317 0.00118 1.91333 A89 1.97822 0.00061 -0.00136 0.00528 0.00392 1.98214 A90 1.92181 -0.00021 0.00035 -0.00123 -0.00087 1.92094 A91 1.88369 0.00012 0.00088 -0.00202 -0.00115 1.88254 A92 1.87534 0.00005 -0.00054 0.00016 -0.00037 1.87496 A93 1.88947 -0.00005 0.00272 -0.00568 -0.00296 1.88651 A94 1.79274 0.00015 0.00179 -0.00250 -0.00067 1.79207 A95 1.92512 -0.00033 0.00326 -0.00729 -0.00404 1.92108 A96 1.98606 0.00004 -0.00627 0.01283 0.00655 1.99261 A97 1.93682 0.00010 0.00165 -0.00407 -0.00242 1.93440 A98 1.97331 0.00015 0.00124 -0.00171 -0.00049 1.97281 A99 1.85171 -0.00011 -0.00140 0.00212 0.00073 1.85244 A100 1.66004 0.00030 0.00242 -0.00380 -0.00138 1.65866 A101 1.72978 0.00071 0.00301 -0.00487 -0.00185 1.72793 A102 1.87288 0.00008 -0.00432 0.00739 0.00310 1.87599 A103 1.92176 0.00024 0.00223 -0.00345 -0.00122 1.92054 A104 1.87361 0.00005 0.00097 -0.00056 0.00038 1.87400 A105 1.94710 -0.00021 -0.00069 0.00124 0.00053 1.94764 A106 1.94930 -0.00025 0.00079 -0.00231 -0.00152 1.94778 A107 1.89775 0.00010 0.00108 -0.00235 -0.00127 1.89648 A108 1.90180 -0.00052 -0.00366 0.00654 0.00292 1.90472 A109 1.87601 0.00045 0.00156 -0.00120 0.00033 1.87634 A110 1.90097 0.00026 0.00338 -0.00647 -0.00308 1.89789 A111 1.94680 -0.00021 0.00055 -0.00168 -0.00114 1.94566 A112 1.93322 0.00005 -0.00201 0.00370 0.00167 1.93489 A113 1.90367 -0.00001 0.00036 -0.00118 -0.00081 1.90286 D1 0.82333 0.00047 -0.00052 0.00850 0.00797 0.83130 D2 -1.32909 0.00106 -0.00227 0.00974 0.00749 -1.32159 D3 2.88468 -0.00008 0.00068 -0.00161 -0.00093 2.88376 D4 -1.21413 0.00024 -0.00131 0.01492 0.01361 -1.20052 D5 2.91664 0.00084 -0.00306 0.01617 0.01312 2.92977 D6 0.84723 -0.00031 -0.00011 0.00481 0.00470 0.85193 D7 2.96187 0.00121 0.00096 0.01514 0.01610 2.97796 D8 0.80945 0.00180 -0.00079 0.01638 0.01561 0.82506 D9 -1.25996 0.00066 0.00216 0.00503 0.00719 -1.25277 D10 1.90524 -0.00046 0.00771 -0.01315 -0.00543 1.89981 D11 -0.88231 -0.00050 0.00478 -0.00975 -0.00494 -0.88725 D12 -2.37658 -0.00047 0.01205 -0.02519 -0.01314 -2.38973 D13 1.11905 -0.00050 0.00912 -0.02180 -0.01266 1.10639 D14 -0.20078 -0.00152 0.00732 -0.02146 -0.01413 -0.21491 D15 -2.98833 -0.00155 0.00440 -0.01806 -0.01364 -3.00197 D16 0.97376 -0.00027 0.00085 -0.00818 -0.00733 0.96642 D17 -1.13549 -0.00023 -0.00030 -0.00538 -0.00569 -1.14117 D18 3.07972 -0.00023 0.00153 -0.00930 -0.00778 3.07194 D19 -0.86333 0.00001 -0.00202 0.00026 -0.00177 -0.86510 D20 -2.97257 0.00005 -0.00317 0.00306 -0.00012 -2.97269 D21 1.24263 0.00005 -0.00134 -0.00086 -0.00222 1.24042 D22 -3.12829 0.00009 0.00006 -0.00491 -0.00484 -3.13313 D23 1.04565 0.00012 -0.00109 -0.00211 -0.00319 1.04246 D24 -1.02233 0.00013 0.00074 -0.00603 -0.00528 -1.02761 D25 1.16607 -0.00006 -0.00590 0.00449 -0.00142 1.16464 D26 -0.93887 -0.00024 -0.00471 0.00130 -0.00343 -0.94230 D27 -3.05820 -0.00044 -0.00754 0.00587 -0.00169 -3.05989 D28 3.08549 0.00039 -0.00427 0.00955 0.00529 3.09078 D29 0.98055 0.00021 -0.00308 0.00636 0.00329 0.98384 D30 -1.13878 0.00001 -0.00591 0.01093 0.00503 -1.13375 D31 -0.97200 0.00016 -0.00751 0.01082 0.00331 -0.96869 D32 -3.07694 -0.00002 -0.00632 0.00762 0.00131 -3.07563 D33 1.08692 -0.00023 -0.00915 0.01220 0.00305 1.08997 D34 -0.50327 -0.00094 -0.00346 -0.00490 -0.00837 -0.51165 D35 -2.63013 -0.00106 -0.00656 0.00040 -0.00617 -2.63630 D36 1.58557 -0.00076 -0.00615 0.00036 -0.00580 1.57977 D37 1.65933 0.00092 -0.00044 0.00320 0.00277 1.66211 D38 -0.46753 0.00081 -0.00354 0.00849 0.00497 -0.46255 D39 -2.53501 0.00110 -0.00313 0.00846 0.00534 -2.52966 D40 -2.56488 0.00002 -0.00283 0.00135 -0.00149 -2.56636 D41 1.59145 -0.00009 -0.00593 0.00665 0.00071 1.59216 D42 -0.47603 0.00020 -0.00552 0.00661 0.00108 -0.47495 D43 0.66259 -0.00036 -0.00821 0.00824 0.00001 0.66260 D44 -1.40601 -0.00091 -0.01094 0.00367 -0.00727 -1.41328 D45 2.87000 -0.00069 -0.01212 0.01098 -0.00112 2.86888 D46 -1.39283 -0.00014 -0.00997 0.00883 -0.00118 -1.39400 D47 2.82175 -0.00069 -0.01270 0.00427 -0.00845 2.81330 D48 0.81458 -0.00047 -0.01388 0.01157 -0.00231 0.81227 D49 2.78124 0.00047 -0.01016 0.01617 0.00601 2.78724 D50 0.71263 -0.00007 -0.01290 0.01161 -0.00127 0.71136 D51 -1.29454 0.00014 -0.01408 0.01892 0.00487 -1.28967 D52 -2.67932 0.00101 0.01345 -0.02190 -0.00834 -2.68766 D53 0.29480 0.00035 0.01199 -0.02224 -0.01015 0.28465 D54 0.03707 0.00086 0.01743 -0.02720 -0.00967 0.02740 D55 3.01120 0.00020 0.01597 -0.02754 -0.01148 2.99972 D56 0.59644 -0.00003 -0.00690 0.00594 -0.00094 0.59550 D57 -1.46895 -0.00008 -0.01131 0.01534 0.00405 -1.46490 D58 2.73575 0.00027 -0.00763 0.00922 0.00162 2.73737 D59 -2.18059 0.00026 -0.01004 0.00958 -0.00047 -2.18106 D60 2.03720 0.00020 -0.01444 0.01898 0.00452 2.04172 D61 -0.04129 0.00055 -0.01077 0.01287 0.00209 -0.03919 D62 -0.03957 0.00067 0.00643 -0.00091 0.00554 -0.03403 D63 2.01758 0.00042 0.01200 -0.01264 -0.00063 2.01695 D64 -2.18743 0.00045 0.01222 -0.01394 -0.00172 -2.18916 D65 2.08116 0.00037 0.00928 -0.00615 0.00313 2.08429 D66 -2.14488 0.00012 0.01485 -0.01788 -0.00303 -2.14792 D67 -0.06671 0.00015 0.01506 -0.01918 -0.00413 -0.07084 D68 -2.11936 0.00024 0.01021 -0.00892 0.00130 -2.11806 D69 -0.06221 -0.00001 0.01578 -0.02066 -0.00487 -0.06708 D70 2.01596 0.00002 0.01600 -0.02196 -0.00596 2.00999 D71 1.83700 -0.00128 -0.00409 -0.01036 -0.01439 1.82261 D72 -2.36764 -0.00061 -0.01127 0.00533 -0.00588 -2.37352 D73 -0.32653 -0.00127 -0.01250 0.00489 -0.00756 -0.33409 D74 -1.14183 -0.00066 -0.00271 -0.01009 -0.01273 -1.15455 D75 0.93671 0.00001 -0.00989 0.00561 -0.00422 0.93250 D76 2.97782 -0.00065 -0.01112 0.00516 -0.00589 2.97193 D77 1.67096 -0.00092 -0.00254 -0.03048 -0.03295 1.63802 D78 -1.67264 -0.00260 -0.04305 -0.08580 -0.12885 -1.80149 D79 -2.50707 0.00034 0.00146 -0.02861 -0.02709 -2.53415 D80 0.43251 -0.00133 -0.03905 -0.08393 -0.12299 0.30953 D81 -0.52670 0.00016 0.00284 -0.03580 -0.03293 -0.55962 D82 2.41288 -0.00151 -0.03767 -0.09112 -0.12883 2.28406 D83 -0.84602 -0.00062 -0.01502 0.02036 0.00552 -0.84049 D84 -3.04254 -0.00003 -0.00991 0.02299 0.01319 -3.02935 D85 1.20606 -0.00031 -0.01341 0.02338 0.01011 1.21617 D86 -2.94742 -0.00055 -0.00886 0.00957 0.00080 -2.94662 D87 1.13925 0.00004 -0.00375 0.01220 0.00846 1.14771 D88 -0.89534 -0.00025 -0.00725 0.01259 0.00538 -0.88996 D89 1.32618 -0.00048 -0.00996 0.01130 0.00142 1.32759 D90 -0.87034 0.00011 -0.00486 0.01393 0.00908 -0.86126 D91 -2.90493 -0.00018 -0.00835 0.01432 0.00600 -2.89893 D92 1.01607 0.00082 0.01056 0.01468 0.02536 1.04142 D93 -1.22927 0.00006 0.00566 0.01919 0.02491 -1.20436 D94 2.93271 0.00036 0.01126 0.01454 0.02583 2.95855 D95 -3.11187 0.00142 0.01174 0.00708 0.01894 -3.09292 D96 0.92598 0.00066 0.00685 0.01159 0.01849 0.94448 D97 -1.19522 0.00096 0.01245 0.00695 0.01942 -1.17580 D98 -1.03892 0.00033 0.00737 0.01402 0.02149 -1.01743 D99 2.99893 -0.00043 0.00247 0.01853 0.02104 3.01997 D100 0.87773 -0.00013 0.00807 0.01388 0.02197 0.89970 D101 1.32552 -0.00112 -0.02097 0.00181 -0.01914 1.30637 D102 -0.77686 -0.00126 -0.02433 0.00405 -0.02029 -0.79715 D103 -2.79800 -0.00148 -0.02699 0.00432 -0.02260 -2.82059 D104 -0.88262 -0.00055 -0.02031 0.00791 -0.01244 -0.89506 D105 -2.98500 -0.00069 -0.02366 0.01016 -0.01358 -2.99858 D106 1.27706 -0.00090 -0.02632 0.01042 -0.01589 1.26117 D107 -2.93859 0.00001 -0.01569 -0.00020 -0.01586 -2.95445 D108 1.24221 -0.00013 -0.01904 0.00205 -0.01700 1.22521 D109 -0.77892 -0.00035 -0.02170 0.00232 -0.01931 -0.79823 D110 -2.43361 0.00094 0.01299 -0.01233 0.00069 -2.43291 D111 -0.24352 0.00097 0.01560 -0.01713 -0.00147 -0.24499 D112 1.78163 0.00058 0.00888 -0.00520 0.00376 1.78539 D113 0.90662 0.00219 0.05291 0.04165 0.09444 1.00106 D114 3.09671 0.00222 0.05552 0.03685 0.09228 -3.09420 D115 -1.16133 0.00184 0.04880 0.04878 0.09751 -1.06382 D116 -0.96466 -0.00054 0.00534 -0.01538 -0.01000 -0.97465 D117 -3.09089 -0.00016 0.00657 -0.01857 -0.01198 -3.10286 D118 1.14193 -0.00018 0.00829 -0.02199 -0.01368 1.12825 D119 -3.14021 -0.00078 0.00240 -0.01452 -0.01210 3.13088 D120 1.01674 -0.00041 0.00363 -0.01771 -0.01408 1.00266 D121 -1.03363 -0.00043 0.00535 -0.02113 -0.01578 -1.04941 D122 1.20370 -0.00028 0.00600 -0.02144 -0.01543 1.18827 D123 -0.92254 0.00009 0.00723 -0.02463 -0.01741 -0.93994 D124 -2.97291 0.00007 0.00895 -0.02805 -0.01911 -2.99201 D125 -0.86949 -0.00001 0.00274 -0.00545 -0.00269 -0.87218 D126 -2.94653 -0.00008 0.00262 -0.00548 -0.00284 -2.94937 D127 1.26841 -0.00022 0.00422 -0.00917 -0.00492 1.26349 D128 1.14534 -0.00017 0.00380 -0.00336 0.00041 1.14575 D129 -0.93170 -0.00024 0.00367 -0.00338 0.00026 -0.93144 D130 -2.99994 -0.00038 0.00528 -0.00707 -0.00182 -3.00176 D131 -3.01244 0.00037 0.00505 -0.00221 0.00284 -3.00960 D132 1.19371 0.00030 0.00492 -0.00224 0.00269 1.19640 D133 -0.87453 0.00016 0.00653 -0.00593 0.00060 -0.87393 D134 0.89238 0.00010 0.02120 -0.02340 -0.00220 0.89018 D135 -1.20767 -0.00047 0.02064 -0.02284 -0.00222 -1.20988 D136 3.05566 -0.00020 0.02097 -0.02467 -0.00371 3.05194 D137 2.99753 0.00162 0.02856 -0.02781 0.00077 2.99830 D138 0.89749 0.00106 0.02801 -0.02725 0.00076 0.89824 D139 -1.12238 0.00132 0.02833 -0.02908 -0.00074 -1.12312 D140 -1.27969 0.00056 0.02075 -0.01539 0.00539 -1.27430 D141 2.90345 0.00000 0.02020 -0.01483 0.00538 2.90883 D142 0.88359 0.00026 0.02052 -0.01665 0.00388 0.88747 D143 -2.68632 0.00006 -0.00439 0.00423 -0.00017 -2.68648 D144 1.47219 -0.00026 -0.00324 0.00268 -0.00059 1.47160 D145 -0.59309 0.00036 0.00435 -0.00826 -0.00388 -0.59697 D146 2.28337 0.00118 -0.00099 0.01291 0.01188 2.29525 D147 -1.83249 0.00068 -0.00757 0.01459 0.00708 -1.82541 D148 0.21711 -0.00040 -0.01102 0.02052 0.00948 0.22659 D149 -0.94093 0.00010 -0.00731 0.01810 0.01077 -0.93016 D150 1.21043 -0.00007 -0.00687 0.01695 0.01007 1.22050 D151 -3.05099 -0.00019 -0.00675 0.01587 0.00911 -3.04189 D152 1.15217 0.00019 -0.00857 0.02098 0.01241 1.16458 D153 -2.97966 0.00002 -0.00813 0.01983 0.01172 -2.96794 D154 -0.95790 -0.00011 -0.00801 0.01875 0.01075 -0.94714 D155 -3.10125 0.00058 -0.00223 0.01049 0.00823 -3.09301 D156 -0.94989 0.00042 -0.00179 0.00934 0.00754 -0.94235 D157 1.07188 0.00029 -0.00167 0.00826 0.00658 1.07845 D158 0.97710 0.00006 -0.00640 0.00228 -0.00411 0.97299 D159 -1.16400 0.00005 -0.00657 0.00269 -0.00389 -1.16789 D160 3.08330 0.00009 -0.00794 0.00614 -0.00180 3.08150 D161 3.10898 -0.00012 -0.00959 0.00990 0.00032 3.10930 D162 0.96788 -0.00014 -0.00976 0.01030 0.00054 0.96843 D163 -1.06801 -0.00009 -0.01114 0.01376 0.00263 -1.06538 D164 -1.15014 0.00002 -0.00928 0.00907 -0.00020 -1.15034 D165 2.99195 0.00000 -0.00945 0.00948 0.00002 2.99197 D166 0.95606 0.00004 -0.01083 0.01294 0.00211 0.95817 D167 0.87328 0.00017 0.00644 -0.01180 -0.00537 0.86791 D168 -1.24905 0.00023 0.00865 -0.01586 -0.00724 -1.25628 D169 2.97100 -0.00005 0.00556 -0.01082 -0.00528 2.96572 D170 0.34360 0.00030 0.01492 -0.02766 -0.01276 0.33084 D171 2.45583 0.00002 0.01440 -0.02664 -0.01225 2.44358 D172 -1.76712 0.00040 0.01755 -0.03221 -0.01469 -1.78181 D173 -0.80235 -0.00006 -0.01255 0.02369 0.01111 -0.79125 D174 -2.87070 -0.00015 -0.01248 0.02203 0.00953 -2.86117 D175 1.28851 -0.00003 -0.01192 0.02212 0.01019 1.29869 D176 1.30402 0.00017 -0.01300 0.02495 0.01194 1.31595 D177 -0.76433 0.00007 -0.01293 0.02329 0.01036 -0.75397 D178 -2.88831 0.00019 -0.01237 0.02338 0.01102 -2.87729 D179 -2.85122 -0.00003 -0.01154 0.02115 0.00960 -2.84163 D180 1.36361 -0.00013 -0.01146 0.01949 0.00802 1.37163 D181 -0.76037 -0.00001 -0.01090 0.01958 0.00868 -0.75169 Item Value Threshold Converged? Maximum Force 0.004166 0.000450 NO RMS Force 0.000772 0.000300 NO Maximum Displacement 0.232013 0.001800 NO RMS Displacement 0.037472 0.001200 NO Predicted change in Energy=-8.679523D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.762796 -0.638013 -0.441851 2 6 0 3.622779 0.669526 0.418395 3 6 0 2.444048 -1.254333 0.023186 4 6 0 3.232142 0.127262 1.817923 5 6 0 1.356459 -1.373118 -0.753081 6 6 0 2.602878 1.716990 -0.138843 7 6 0 -0.062126 -1.437455 -0.274236 8 6 0 -0.855681 -0.098471 -0.500859 9 6 0 1.270347 1.293228 -0.795016 10 6 0 -0.076642 1.187657 -0.016084 11 6 0 -2.251515 -0.239858 0.182837 12 6 0 -2.132131 -0.126427 1.722101 13 6 0 0.025971 1.202178 1.520854 14 6 0 -1.354494 1.108782 2.189187 15 8 0 1.187026 1.333877 -2.019088 16 1 0 4.583583 1.195841 0.471510 17 1 0 1.475669 -1.268781 -1.828813 18 1 0 -0.592080 -2.227402 -0.819196 19 1 0 -0.102060 -1.711594 0.779998 20 1 0 -1.006681 0.008222 -1.578842 21 6 0 -0.754954 2.513465 -0.480585 22 1 0 -1.614290 -1.021022 2.087034 23 1 0 -3.126321 -0.136180 2.177623 24 1 0 0.531773 2.114138 1.857402 25 1 0 0.628607 0.363152 1.865999 26 1 0 -1.941629 2.010911 1.991385 27 1 0 -1.228161 1.060558 3.276512 28 6 0 4.996770 -1.448746 0.024764 29 1 0 4.991439 -1.691627 1.089603 30 1 0 5.914719 -0.886455 -0.179061 31 1 0 5.051432 -2.392688 -0.527436 32 6 0 3.927438 -0.398481 -1.948302 33 1 0 4.888530 0.091499 -2.140161 34 1 0 3.144683 0.222575 -2.378032 35 1 0 3.934402 -1.355246 -2.482510 36 6 0 2.462834 -1.194697 1.537958 37 1 0 3.106759 2.279723 -0.930000 38 1 0 2.386604 2.428935 0.666553 39 1 0 3.007443 -2.055261 1.941296 40 1 0 1.474636 -1.218799 1.997908 41 1 0 2.626043 0.846641 2.372731 42 1 0 4.127049 -0.058191 2.419206 43 16 0 -2.993608 -1.899630 -0.251021 44 16 0 -3.476409 1.042510 -0.482636 45 6 0 -4.724279 -1.361885 -0.037877 46 6 0 -4.901671 -0.070042 -0.822569 47 1 0 -4.944812 -1.221355 1.023414 48 1 0 -5.363983 -2.159315 -0.425499 49 1 0 -5.810938 0.459054 -0.522757 50 1 0 -4.943129 -0.269365 -1.895719 51 1 0 -0.967378 2.485545 -1.550672 52 1 0 -0.075092 3.352302 -0.288744 53 1 0 -1.678571 2.731714 0.053061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4986107 0.1494201 0.1427510 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2534.8374437170 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2534.7558055028 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999792 -0.020380 -0.000643 0.000174 Ang= -2.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25701987. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2923. Iteration 1 A*A^-1 deviation from orthogonality is 2.31D-15 for 2902 1500. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2923. Iteration 1 A^-1*A deviation from orthogonality is 3.06D-15 for 2902 1500. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88135588 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000905038 -0.000297052 -0.000015286 2 6 0.002282297 0.000106672 0.001631207 3 6 -0.000040778 -0.000075730 -0.002663072 4 6 0.000747240 0.001333300 0.002113090 5 6 0.000868532 -0.000751108 0.000706022 6 6 -0.001880945 -0.003056894 0.001383559 7 6 -0.000260801 -0.000679822 0.001842742 8 6 -0.001281485 -0.001140060 0.000332489 9 6 0.006335453 -0.001067984 -0.002303596 10 6 -0.000794380 0.000090904 -0.000439307 11 6 0.000890757 0.001225982 -0.000685345 12 6 -0.000074131 0.000572036 0.001237720 13 6 0.000256880 0.000790609 -0.000654987 14 6 0.001067803 -0.000182142 -0.000419428 15 8 -0.004143126 0.000335320 0.002956497 16 1 -0.000092325 -0.000265614 -0.000251588 17 1 -0.000862530 0.000727260 0.000451919 18 1 0.001092285 -0.000425365 0.000240001 19 1 -0.000709707 0.000300019 0.000975940 20 1 0.000491152 0.000369653 0.000014354 21 6 0.000788202 -0.000719829 0.000078571 22 1 -0.000172324 -0.000313858 -0.000263707 23 1 -0.000675947 -0.000688668 -0.000819485 24 1 -0.000142239 -0.000222212 -0.000671547 25 1 0.001623471 -0.000017940 -0.002103005 26 1 0.000345271 0.000075993 -0.000217238 27 1 -0.000334649 0.000119840 -0.000134527 28 6 -0.000512077 -0.000066067 0.000551433 29 1 -0.000001795 -0.000620596 -0.000250638 30 1 -0.000033419 0.000005884 -0.000362642 31 1 0.000067134 -0.000081100 -0.000068086 32 6 -0.000641101 0.000353184 -0.000322908 33 1 0.000006687 0.000374562 -0.000019550 34 1 0.000780067 0.000634307 -0.000755066 35 1 0.000019211 -0.000008275 0.000129514 36 6 -0.002148569 0.000215879 0.001342530 37 1 -0.000212803 0.000218476 -0.000514853 38 1 -0.000780318 0.000151186 -0.000236276 39 1 -0.000230590 0.000560545 -0.000039129 40 1 -0.001504011 -0.000884144 0.000348224 41 1 -0.000113137 -0.000191870 0.000820441 42 1 0.000149841 -0.000041366 -0.000540383 43 16 -0.000388872 -0.000015480 -0.001809384 44 16 -0.000412130 0.001074623 -0.000147173 45 6 -0.000129320 0.000678431 -0.000072678 46 6 0.000542929 0.000172839 -0.001034542 47 1 0.000353836 0.000097857 -0.000271779 48 1 -0.000063901 0.000038719 -0.000180732 49 1 -0.000415493 0.000113027 -0.000250803 50 1 -0.000472022 0.000180186 -0.000063671 51 1 0.000193765 0.000779269 0.000928479 52 1 -0.000211111 -0.000068409 -0.000089821 53 1 -0.000071816 0.000185024 0.000587499 ------------------------------------------------------------------- Cartesian Forces: Max 0.006335453 RMS 0.001026740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005725153 RMS 0.001099176 Search for a local minimum. Step number 8 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 6 7 8 5 DE= 5.81D-04 DEPred=-8.68D-04 R=-6.69D-01 Trust test=-6.69D-01 RLast= 4.05D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.64403. Iteration 1 RMS(Cart)= 0.02390074 RMS(Int)= 0.00020077 Iteration 2 RMS(Cart)= 0.00035619 RMS(Int)= 0.00002507 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96951 0.00002 0.00300 0.00000 0.00300 2.97251 R2 2.88776 -0.00040 0.00132 0.00000 0.00130 2.88906 R3 2.92615 0.00013 0.00011 0.00000 0.00011 2.92627 R4 2.89928 -0.00083 -0.00009 0.00000 -0.00009 2.89919 R5 2.93080 0.00190 0.00712 0.00000 0.00713 2.93792 R6 2.95662 0.00095 0.00883 0.00000 0.00882 2.96544 R7 2.07265 -0.00010 -0.00102 0.00000 -0.00102 2.07163 R8 2.53502 -0.00024 -0.00348 0.00000 -0.00347 2.53155 R9 2.86494 0.00077 0.00113 0.00000 0.00113 2.86607 R10 2.93838 0.00272 0.00761 0.00000 0.00763 2.94601 R11 2.06376 -0.00045 0.00065 0.00000 0.00065 2.06441 R12 2.06732 -0.00055 -0.00178 0.00000 -0.00178 2.06554 R13 2.83195 0.00080 0.00085 0.00000 0.00086 2.83281 R14 2.05476 -0.00076 -0.00294 0.00000 -0.00294 2.05183 R15 2.91886 0.00155 0.00474 0.00000 0.00473 2.92359 R16 2.06707 -0.00028 -0.00117 0.00000 -0.00117 2.06589 R17 2.07207 -0.00053 -0.00200 0.00000 -0.00200 2.07007 R18 2.97232 0.00325 0.00754 0.00000 0.00754 2.97986 R19 2.07168 -0.00099 -0.00229 0.00000 -0.00229 2.06940 R20 2.05985 0.00076 0.00238 0.00000 0.00238 2.06223 R21 2.98555 0.00157 0.00931 0.00000 0.00931 2.99485 R22 2.94930 0.00493 0.01481 0.00000 0.01483 2.96412 R23 2.06684 -0.00034 -0.00170 0.00000 -0.00170 2.06514 R24 2.94716 0.00353 0.00322 0.00000 0.00322 2.95038 R25 2.31979 -0.00128 -0.00340 0.00000 -0.00340 2.31639 R26 2.91099 -0.00085 0.00112 0.00000 0.00112 2.91211 R27 2.94799 -0.00041 0.00058 0.00000 0.00058 2.94857 R28 2.92539 -0.00080 -0.00332 0.00000 -0.00332 2.92207 R29 3.53221 0.00148 0.01256 0.00000 0.01252 3.54473 R30 3.57937 0.00073 0.00637 0.00000 0.00635 3.58571 R31 2.89605 0.00091 0.00140 0.00000 0.00139 2.89744 R32 2.07150 -0.00009 -0.00070 0.00000 -0.00070 2.07080 R33 2.06665 -0.00012 -0.00050 0.00000 -0.00050 2.06614 R34 2.90371 0.00052 0.00255 0.00000 0.00254 2.90625 R35 2.07076 -0.00042 -0.00069 0.00000 -0.00069 2.07006 R36 2.05821 -0.00262 -0.00145 0.00000 -0.00145 2.05676 R37 2.06810 0.00039 0.00109 0.00000 0.00109 2.06919 R38 2.07057 -0.00002 -0.00017 0.00000 -0.00017 2.07040 R39 2.06231 -0.00123 -0.00353 0.00000 -0.00353 2.05877 R40 2.07239 -0.00019 -0.00081 0.00000 -0.00081 2.07157 R41 2.05753 -0.00016 0.00012 0.00000 0.00012 2.05765 R42 2.06396 -0.00067 -0.00133 0.00000 -0.00133 2.06263 R43 2.07039 -0.00023 -0.00061 0.00000 -0.00061 2.06978 R44 2.06917 -0.00003 -0.00032 0.00000 -0.00032 2.06885 R45 2.07060 -0.00025 -0.00006 0.00000 -0.00006 2.07054 R46 2.05545 0.00100 -0.00016 0.00000 -0.00016 2.05528 R47 2.07080 -0.00005 -0.00023 0.00000 -0.00023 2.07058 R48 2.06996 0.00024 0.00079 0.00000 0.00079 2.07075 R49 2.06029 -0.00100 -0.00094 0.00000 -0.00094 2.05936 R50 3.44833 0.00092 0.00307 0.00000 0.00309 3.45142 R51 3.47663 0.00106 0.00071 0.00000 0.00074 3.47737 R52 2.87590 -0.00021 -0.00017 0.00000 -0.00015 2.87576 R53 2.06553 0.00011 0.00059 0.00000 0.00059 2.06612 R54 2.06609 0.00017 0.00068 0.00000 0.00068 2.06677 R55 2.06715 0.00001 0.00035 0.00000 0.00035 2.06751 R56 2.06413 0.00006 0.00065 0.00000 0.00065 2.06478 A1 1.66303 0.00097 -0.00014 0.00000 -0.00013 1.66291 A2 1.91952 0.00024 0.00447 0.00000 0.00446 1.92398 A3 2.00114 -0.00091 0.00001 0.00000 0.00000 2.00113 A4 1.96583 -0.00022 -0.00203 0.00000 -0.00203 1.96380 A5 2.04247 -0.00066 0.00190 0.00000 0.00189 2.04437 A6 1.86723 0.00057 -0.00343 0.00000 -0.00343 1.86380 A7 1.79827 -0.00032 -0.00376 0.00000 -0.00375 1.79452 A8 2.00444 -0.00335 -0.00125 0.00000 -0.00125 2.00319 A9 1.92596 0.00087 -0.00050 0.00000 -0.00052 1.92545 A10 1.97282 0.00392 0.00357 0.00000 0.00356 1.97638 A11 1.92274 -0.00061 0.00506 0.00000 0.00507 1.92781 A12 1.84110 -0.00045 -0.00268 0.00000 -0.00267 1.83844 A13 2.16430 -0.00260 0.00517 0.00000 0.00514 2.16944 A14 1.85199 -0.00068 -0.00123 0.00000 -0.00122 1.85077 A15 2.20397 0.00358 0.00012 0.00000 0.00018 2.20415 A16 1.83320 -0.00085 -0.00358 0.00000 -0.00358 1.82962 A17 1.94755 0.00053 0.00406 0.00000 0.00406 1.95162 A18 1.92752 -0.00002 -0.00518 0.00000 -0.00518 1.92234 A19 1.95725 0.00014 0.00492 0.00000 0.00491 1.96216 A20 1.93860 0.00059 -0.00005 0.00000 -0.00003 1.93856 A21 1.86130 -0.00036 -0.00031 0.00000 -0.00031 1.86099 A22 2.19735 0.00514 0.00135 0.00000 0.00142 2.19877 A23 2.06588 -0.00226 -0.00025 0.00000 -0.00028 2.06560 A24 2.00867 -0.00273 0.00007 0.00000 0.00004 2.00872 A25 2.12940 0.00190 0.00666 0.00000 0.00663 2.13602 A26 1.87731 -0.00167 0.00355 0.00000 0.00355 1.88087 A27 1.87723 0.00088 -0.00889 0.00000 -0.00887 1.86836 A28 1.80419 -0.00068 -0.00415 0.00000 -0.00411 1.80008 A29 1.89654 -0.00104 -0.00160 0.00000 -0.00161 1.89493 A30 1.86303 0.00041 0.00526 0.00000 0.00526 1.86829 A31 1.97686 0.00029 0.00694 0.00000 0.00698 1.98384 A32 1.90678 -0.00046 -0.00276 0.00000 -0.00279 1.90399 A33 1.93319 -0.00031 -0.00216 0.00000 -0.00210 1.93109 A34 1.87329 -0.00178 -0.01453 0.00000 -0.01454 1.85875 A35 1.91236 0.00202 0.00992 0.00000 0.00991 1.92227 A36 1.85651 0.00017 0.00168 0.00000 0.00166 1.85817 A37 1.98233 -0.00066 0.00239 0.00000 0.00237 1.98470 A38 1.88703 0.00197 0.00374 0.00000 0.00373 1.89076 A39 1.86994 -0.00078 0.00216 0.00000 0.00218 1.87212 A40 1.96096 -0.00022 -0.00177 0.00000 -0.00172 1.95924 A41 1.86616 0.00024 -0.00424 0.00000 -0.00424 1.86192 A42 1.89349 -0.00065 -0.00250 0.00000 -0.00252 1.89098 A43 2.15497 0.00573 0.01392 0.00000 0.01399 2.16896 A44 2.06358 -0.00373 -0.00089 0.00000 -0.00070 2.06287 A45 2.02823 -0.00146 -0.00355 0.00000 -0.00336 2.02487 A46 1.90471 -0.00099 -0.00467 0.00000 -0.00467 1.90004 A47 1.92481 -0.00018 0.00519 0.00000 0.00522 1.93003 A48 1.96718 0.00152 0.00722 0.00000 0.00721 1.97438 A49 2.02656 0.00195 0.00506 0.00000 0.00504 2.03160 A50 1.74092 -0.00021 -0.00255 0.00000 -0.00255 1.73837 A51 1.89445 -0.00198 -0.01059 0.00000 -0.01060 1.88385 A52 1.93904 -0.00064 -0.00712 0.00000 -0.00708 1.93196 A53 1.91117 0.00092 0.00594 0.00000 0.00593 1.91710 A54 1.94242 0.00149 0.01523 0.00000 0.01522 1.95764 A55 1.90337 0.00034 0.00016 0.00000 0.00013 1.90351 A56 1.92795 -0.00073 -0.00637 0.00000 -0.00639 1.92156 A57 1.83681 -0.00141 -0.00796 0.00000 -0.00791 1.82890 A58 1.98367 0.00017 -0.00415 0.00000 -0.00405 1.97962 A59 1.88352 -0.00004 -0.00189 0.00000 -0.00192 1.88160 A60 1.92133 -0.00111 -0.01050 0.00000 -0.01053 1.91080 A61 1.89294 0.00036 0.00466 0.00000 0.00465 1.89759 A62 1.91934 0.00053 0.00932 0.00000 0.00931 1.92865 A63 1.85824 0.00011 0.00290 0.00000 0.00295 1.86119 A64 1.95362 0.00087 0.00505 0.00000 0.00511 1.95873 A65 1.92306 -0.00056 -0.00796 0.00000 -0.00800 1.91506 A66 1.92386 -0.00003 0.00162 0.00000 0.00163 1.92549 A67 1.90889 0.00005 -0.00004 0.00000 -0.00006 1.90883 A68 1.88855 -0.00072 0.00159 0.00000 0.00158 1.89013 A69 1.86334 0.00037 -0.00040 0.00000 -0.00039 1.86295 A70 1.95228 0.00003 -0.00121 0.00000 -0.00116 1.95111 A71 1.91461 0.00008 0.00135 0.00000 0.00136 1.91597 A72 1.90232 -0.00033 -0.00328 0.00000 -0.00331 1.89901 A73 1.93186 0.00017 0.00249 0.00000 0.00248 1.93434 A74 1.90786 0.00000 -0.00087 0.00000 -0.00088 1.90698 A75 1.85198 0.00003 0.00153 0.00000 0.00153 1.85352 A76 1.93355 0.00001 0.00345 0.00000 0.00344 1.93700 A77 1.90543 -0.00001 -0.00064 0.00000 -0.00063 1.90480 A78 1.97498 -0.00055 -0.00774 0.00000 -0.00773 1.96724 A79 1.88785 -0.00001 -0.00182 0.00000 -0.00182 1.88602 A80 1.89715 0.00044 0.00573 0.00000 0.00573 1.90288 A81 1.86171 0.00014 0.00108 0.00000 0.00109 1.86279 A82 1.98924 0.00027 -0.00004 0.00000 -0.00004 1.98920 A83 1.92081 -0.00039 -0.00147 0.00000 -0.00147 1.91934 A84 1.91684 -0.00012 -0.00319 0.00000 -0.00318 1.91365 A85 1.87507 0.00012 0.00292 0.00000 0.00292 1.87799 A86 1.87571 0.00002 0.00178 0.00000 0.00178 1.87749 A87 1.88262 0.00011 0.00017 0.00000 0.00018 1.88279 A88 1.91333 -0.00022 -0.00556 0.00000 -0.00556 1.90777 A89 1.98214 -0.00105 -0.00285 0.00000 -0.00284 1.97930 A90 1.92094 0.00028 0.00154 0.00000 0.00154 1.92249 A91 1.88254 0.00048 0.00208 0.00000 0.00208 1.88462 A92 1.87496 0.00011 -0.00092 0.00000 -0.00092 1.87405 A93 1.88651 0.00047 0.00587 0.00000 0.00586 1.89238 A94 1.79207 0.00022 0.00134 0.00000 0.00134 1.79341 A95 1.92108 0.00027 0.00727 0.00000 0.00729 1.92837 A96 1.99261 -0.00086 -0.01452 0.00000 -0.01452 1.97808 A97 1.93440 0.00032 0.00523 0.00000 0.00526 1.93965 A98 1.97281 0.00058 0.00362 0.00000 0.00363 1.97645 A99 1.85244 -0.00048 -0.00232 0.00000 -0.00232 1.85012 A100 1.65866 0.00091 0.00225 0.00000 0.00230 1.66096 A101 1.72793 0.00125 0.00478 0.00000 0.00487 1.73280 A102 1.87599 -0.00003 -0.00752 0.00000 -0.00745 1.86853 A103 1.92054 0.00021 0.00490 0.00000 0.00491 1.92545 A104 1.87400 0.00016 0.00131 0.00000 0.00127 1.87527 A105 1.94764 -0.00024 -0.00219 0.00000 -0.00220 1.94543 A106 1.94778 -0.00017 0.00186 0.00000 0.00184 1.94963 A107 1.89648 0.00010 0.00178 0.00000 0.00179 1.89827 A108 1.90472 -0.00060 -0.00792 0.00000 -0.00782 1.89691 A109 1.87634 0.00066 0.00326 0.00000 0.00321 1.87954 A110 1.89789 0.00036 0.00796 0.00000 0.00797 1.90586 A111 1.94566 -0.00025 0.00267 0.00000 0.00265 1.94832 A112 1.93489 -0.00016 -0.00536 0.00000 -0.00540 1.92949 A113 1.90286 0.00004 -0.00019 0.00000 -0.00018 1.90268 D1 0.83130 0.00066 0.00935 0.00000 0.00935 0.84065 D2 -1.32159 -0.00205 0.00828 0.00000 0.00829 -1.31331 D3 2.88376 0.00017 0.01296 0.00000 0.01296 2.89672 D4 -1.20052 0.00040 0.01038 0.00000 0.01037 -1.19015 D5 2.92977 -0.00231 0.00931 0.00000 0.00931 2.93908 D6 0.85193 -0.00009 0.01399 0.00000 0.01399 0.86592 D7 2.97796 0.00010 0.01150 0.00000 0.01149 2.98946 D8 0.82506 -0.00261 0.01043 0.00000 0.01043 0.83550 D9 -1.25277 -0.00039 0.01511 0.00000 0.01511 -1.23766 D10 1.89981 0.00078 0.00690 0.00000 0.00690 1.90671 D11 -0.88725 -0.00093 -0.00417 0.00000 -0.00417 -0.89143 D12 -2.38973 0.00147 0.01125 0.00000 0.01125 -2.37848 D13 1.10639 -0.00023 0.00018 0.00000 0.00017 1.10657 D14 -0.21491 0.00151 0.00619 0.00000 0.00620 -0.20871 D15 -3.00197 -0.00019 -0.00488 0.00000 -0.00488 -3.00685 D16 0.96642 0.00056 0.00067 0.00000 0.00067 0.96710 D17 -1.14117 0.00050 -0.00201 0.00000 -0.00200 -1.14317 D18 3.07194 0.00068 0.00061 0.00000 0.00062 3.07256 D19 -0.86510 -0.00062 -0.00053 0.00000 -0.00054 -0.86564 D20 -2.97269 -0.00068 -0.00320 0.00000 -0.00321 -2.97590 D21 1.24042 -0.00049 -0.00058 0.00000 -0.00059 1.23982 D22 -3.13313 -0.00004 0.00121 0.00000 0.00121 -3.13192 D23 1.04246 -0.00010 -0.00146 0.00000 -0.00146 1.04100 D24 -1.02761 0.00009 0.00115 0.00000 0.00115 -1.02646 D25 1.16464 -0.00016 -0.01199 0.00000 -0.01200 1.15264 D26 -0.94230 0.00009 -0.00879 0.00000 -0.00880 -0.95110 D27 -3.05989 0.00000 -0.01553 0.00000 -0.01554 -3.07543 D28 3.09078 0.00001 -0.01088 0.00000 -0.01088 3.07990 D29 0.98384 0.00026 -0.00768 0.00000 -0.00768 0.97616 D30 -1.13375 0.00018 -0.01442 0.00000 -0.01442 -1.14817 D31 -0.96869 -0.00030 -0.01518 0.00000 -0.01518 -0.98387 D32 -3.07563 -0.00005 -0.01198 0.00000 -0.01198 -3.08761 D33 1.08997 -0.00014 -0.01872 0.00000 -0.01872 1.07125 D34 -0.51165 0.00048 -0.01050 0.00000 -0.01051 -0.52216 D35 -2.63630 0.00055 -0.01648 0.00000 -0.01648 -2.65279 D36 1.57977 0.00068 -0.01529 0.00000 -0.01530 1.56447 D37 1.66211 -0.00159 -0.01254 0.00000 -0.01255 1.64956 D38 -0.46255 -0.00153 -0.01852 0.00000 -0.01852 -0.48107 D39 -2.52966 -0.00140 -0.01733 0.00000 -0.01733 -2.54700 D40 -2.56636 -0.00007 -0.01019 0.00000 -0.01019 -2.57655 D41 1.59216 -0.00001 -0.01616 0.00000 -0.01616 1.57600 D42 -0.47495 0.00012 -0.01497 0.00000 -0.01498 -0.48993 D43 0.66260 -0.00009 -0.00356 0.00000 -0.00353 0.65907 D44 -1.41328 0.00100 -0.00579 0.00000 -0.00577 -1.41904 D45 2.86888 0.00091 -0.00922 0.00000 -0.00921 2.85967 D46 -1.39400 -0.00017 -0.00035 0.00000 -0.00033 -1.39434 D47 2.81330 0.00091 -0.00258 0.00000 -0.00257 2.81073 D48 0.81227 0.00083 -0.00602 0.00000 -0.00601 0.80626 D49 2.78724 -0.00136 -0.00685 0.00000 -0.00684 2.78040 D50 0.71136 -0.00028 -0.00908 0.00000 -0.00907 0.70228 D51 -1.28967 -0.00036 -0.01252 0.00000 -0.01252 -1.30218 D52 -2.68766 0.00076 0.00469 0.00000 0.00467 -2.68299 D53 0.28465 0.00157 0.01373 0.00000 0.01371 0.29836 D54 0.02740 0.00157 0.01807 0.00000 0.01804 0.04545 D55 2.99972 0.00238 0.02711 0.00000 0.02709 3.02680 D56 0.59550 0.00059 -0.00353 0.00000 -0.00353 0.59198 D57 -1.46490 -0.00002 -0.01368 0.00000 -0.01367 -1.47857 D58 2.73737 0.00098 -0.00616 0.00000 -0.00617 2.73120 D59 -2.18106 0.00050 -0.01620 0.00000 -0.01620 -2.19725 D60 2.04172 -0.00010 -0.02634 0.00000 -0.02634 2.01538 D61 -0.03919 0.00089 -0.01883 0.00000 -0.01884 -0.05803 D62 -0.03403 -0.00063 0.00873 0.00000 0.00874 -0.02529 D63 2.01695 -0.00005 0.02038 0.00000 0.02037 2.03733 D64 -2.18916 -0.00004 0.02355 0.00000 0.02355 -2.16561 D65 2.08429 -0.00044 0.01415 0.00000 0.01416 2.09845 D66 -2.14792 0.00014 0.02580 0.00000 0.02580 -2.12212 D67 -0.07084 0.00014 0.02897 0.00000 0.02897 -0.04187 D68 -2.11806 -0.00041 0.01703 0.00000 0.01704 -2.10103 D69 -0.06708 0.00017 0.02868 0.00000 0.02867 -0.03841 D70 2.00999 0.00017 0.03185 0.00000 0.03185 2.04184 D71 1.82261 0.00313 0.00132 0.00000 0.00132 1.82393 D72 -2.37352 0.00075 -0.01452 0.00000 -0.01452 -2.38805 D73 -0.33409 0.00050 -0.01538 0.00000 -0.01539 -0.34948 D74 -1.15455 0.00234 -0.00742 0.00000 -0.00743 -1.16199 D75 0.93250 -0.00004 -0.02326 0.00000 -0.02327 0.90922 D76 2.97193 -0.00030 -0.02412 0.00000 -0.02414 2.94779 D77 1.63802 0.00209 0.01272 0.00000 0.01274 1.65076 D78 -1.80149 0.00392 0.05516 0.00000 0.05515 -1.74633 D79 -2.53415 0.00048 0.01825 0.00000 0.01828 -2.51588 D80 0.30953 0.00231 0.06069 0.00000 0.06069 0.37022 D81 -0.55962 0.00020 0.02161 0.00000 0.02164 -0.53798 D82 2.28406 0.00203 0.06405 0.00000 0.06405 2.34811 D83 -0.84049 -0.00087 -0.00965 0.00000 -0.00964 -0.85014 D84 -3.02935 -0.00163 -0.01195 0.00000 -0.01197 -3.04132 D85 1.21617 -0.00147 -0.01208 0.00000 -0.01208 1.20409 D86 -2.94662 0.00074 -0.00050 0.00000 -0.00049 -2.94711 D87 1.14771 -0.00002 -0.00280 0.00000 -0.00282 1.14489 D88 -0.88996 0.00014 -0.00293 0.00000 -0.00293 -0.89288 D89 1.32759 0.00047 0.00043 0.00000 0.00042 1.32801 D90 -0.86126 -0.00029 -0.00187 0.00000 -0.00191 -0.86317 D91 -2.89893 -0.00013 -0.00200 0.00000 -0.00202 -2.90095 D92 1.04142 -0.00112 -0.01256 0.00000 -0.01256 1.02887 D93 -1.20436 -0.00277 -0.01946 0.00000 -0.01946 -1.22382 D94 2.95855 -0.00115 -0.01458 0.00000 -0.01456 2.94399 D95 -3.09292 0.00084 -0.00709 0.00000 -0.00708 -3.10000 D96 0.94448 -0.00082 -0.01399 0.00000 -0.01398 0.93049 D97 -1.17580 0.00081 -0.00910 0.00000 -0.00909 -1.18489 D98 -1.01743 0.00006 -0.01381 0.00000 -0.01382 -1.03124 D99 3.01997 -0.00159 -0.02071 0.00000 -0.02072 2.99925 D100 0.89970 0.00004 -0.01583 0.00000 -0.01582 0.88388 D101 1.30637 0.00066 -0.00449 0.00000 -0.00451 1.30186 D102 -0.79715 0.00003 -0.00400 0.00000 -0.00402 -0.80117 D103 -2.82059 0.00033 -0.00700 0.00000 -0.00698 -2.82757 D104 -0.89506 0.00019 -0.00913 0.00000 -0.00915 -0.90420 D105 -2.99858 -0.00043 -0.00863 0.00000 -0.00866 -3.00724 D106 1.26117 -0.00014 -0.01164 0.00000 -0.01162 1.24955 D107 -2.95445 0.00044 -0.00127 0.00000 -0.00129 -2.95575 D108 1.22521 -0.00018 -0.00078 0.00000 -0.00081 1.22440 D109 -0.79823 0.00012 -0.00378 0.00000 -0.00376 -0.80199 D110 -2.43291 0.00095 0.01182 0.00000 0.01182 -2.42109 D111 -0.24499 0.00137 0.01881 0.00000 0.01884 -0.22615 D112 1.78539 -0.00028 0.00671 0.00000 0.00673 1.79212 D113 1.00106 -0.00046 -0.03009 0.00000 -0.03009 0.97097 D114 -3.09420 -0.00003 -0.02309 0.00000 -0.02307 -3.11727 D115 -1.06382 -0.00169 -0.03520 0.00000 -0.03518 -1.09900 D116 -0.97465 0.00025 0.02085 0.00000 0.02084 -0.95381 D117 -3.10286 -0.00002 0.02308 0.00000 0.02308 -3.07979 D118 1.12825 -0.00011 0.02740 0.00000 0.02741 1.15566 D119 3.13088 0.00021 0.01873 0.00000 0.01873 -3.13358 D120 1.00266 -0.00006 0.02096 0.00000 0.02096 1.02363 D121 -1.04941 -0.00015 0.02528 0.00000 0.02529 -1.02411 D122 1.18827 0.00070 0.02610 0.00000 0.02610 1.21437 D123 -0.93994 0.00043 0.02833 0.00000 0.02834 -0.91161 D124 -2.99201 0.00034 0.03265 0.00000 0.03267 -2.95935 D125 -0.87218 0.00003 0.02457 0.00000 0.02458 -0.84761 D126 -2.94937 0.00004 0.02512 0.00000 0.02512 -2.92425 D127 1.26349 0.00022 0.02901 0.00000 0.02902 1.29251 D128 1.14575 -0.00063 0.02058 0.00000 0.02060 1.16635 D129 -0.93144 -0.00061 0.02113 0.00000 0.02115 -0.91029 D130 -3.00176 -0.00044 0.02503 0.00000 0.02505 -2.97671 D131 -3.00960 0.00066 0.02076 0.00000 0.02073 -2.98887 D132 1.19640 0.00067 0.02131 0.00000 0.02128 1.21768 D133 -0.87393 0.00084 0.02521 0.00000 0.02518 -0.84875 D134 0.89018 0.00041 0.02683 0.00000 0.02685 0.91703 D135 -1.20988 -0.00012 0.02488 0.00000 0.02488 -1.18501 D136 3.05194 0.00037 0.02802 0.00000 0.02803 3.07997 D137 2.99830 0.00138 0.02983 0.00000 0.02983 3.02814 D138 0.89824 0.00085 0.02787 0.00000 0.02786 0.92610 D139 -1.12312 0.00134 0.03101 0.00000 0.03102 -1.09210 D140 -1.27430 -0.00053 0.01688 0.00000 0.01689 -1.25741 D141 2.90883 -0.00106 0.01493 0.00000 0.01492 2.92374 D142 0.88747 -0.00057 0.01807 0.00000 0.01807 0.90554 D143 -2.68648 -0.00093 -0.00801 0.00000 -0.00799 -2.69447 D144 1.47160 -0.00093 -0.00304 0.00000 -0.00306 1.46854 D145 -0.59697 0.00051 0.00854 0.00000 0.00856 -0.58840 D146 2.29525 0.00053 -0.01191 0.00000 -0.01193 2.28332 D147 -1.82541 0.00024 -0.01493 0.00000 -0.01488 -1.84029 D148 0.22659 -0.00052 -0.02224 0.00000 -0.02226 0.20433 D149 -0.93016 -0.00070 -0.02008 0.00000 -0.02008 -0.95025 D150 1.22050 -0.00040 -0.01676 0.00000 -0.01674 1.20376 D151 -3.04189 -0.00050 -0.01603 0.00000 -0.01602 -3.05791 D152 1.16458 -0.00040 -0.02188 0.00000 -0.02186 1.14271 D153 -2.96794 -0.00010 -0.01855 0.00000 -0.01853 -2.98647 D154 -0.94714 -0.00020 -0.01783 0.00000 -0.01781 -0.96495 D155 -3.09301 0.00023 -0.01040 0.00000 -0.01043 -3.10344 D156 -0.94235 0.00053 -0.00707 0.00000 -0.00709 -0.94944 D157 1.07845 0.00043 -0.00635 0.00000 -0.00637 1.07208 D158 0.97299 0.00025 -0.00588 0.00000 -0.00584 0.96714 D159 -1.16789 0.00000 -0.00857 0.00000 -0.00855 -1.17644 D160 3.08150 -0.00014 -0.01136 0.00000 -0.01133 3.07016 D161 3.10930 0.00016 -0.01265 0.00000 -0.01262 3.09668 D162 0.96843 -0.00009 -0.01533 0.00000 -0.01533 0.95309 D163 -1.06538 -0.00023 -0.01812 0.00000 -0.01811 -1.08349 D164 -1.15034 0.00023 -0.01226 0.00000 -0.01224 -1.16258 D165 2.99197 -0.00002 -0.01495 0.00000 -0.01495 2.97702 D166 0.95817 -0.00016 -0.01774 0.00000 -0.01773 0.94044 D167 0.86791 0.00025 0.01389 0.00000 0.01389 0.88180 D168 -1.25628 0.00045 0.01834 0.00000 0.01832 -1.23797 D169 2.96572 0.00012 0.01271 0.00000 0.01271 2.97843 D170 0.33084 0.00028 0.03076 0.00000 0.03074 0.36158 D171 2.44358 0.00002 0.03133 0.00000 0.03132 2.47490 D172 -1.78181 0.00063 0.03729 0.00000 0.03723 -1.74458 D173 -0.79125 0.00018 -0.02747 0.00000 -0.02752 -0.81876 D174 -2.86117 -0.00010 -0.02807 0.00000 -0.02810 -2.88928 D175 1.29869 0.00014 -0.02592 0.00000 -0.02594 1.27275 D176 1.31595 0.00026 -0.02758 0.00000 -0.02759 1.28836 D177 -0.75397 -0.00001 -0.02817 0.00000 -0.02818 -0.78215 D178 -2.87729 0.00023 -0.02602 0.00000 -0.02602 -2.90331 D179 -2.84163 0.00010 -0.02552 0.00000 -0.02555 -2.86717 D180 1.37163 -0.00017 -0.02611 0.00000 -0.02613 1.34550 D181 -0.75169 0.00006 -0.02397 0.00000 -0.02397 -0.77566 Item Value Threshold Converged? Maximum Force 0.005725 0.000450 NO RMS Force 0.001099 0.000300 NO Maximum Displacement 0.128013 0.001800 NO RMS Displacement 0.023800 0.001200 NO Predicted change in Energy=-2.280098D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.778830 -0.644717 -0.431155 2 6 0 3.643911 0.679976 0.406261 3 6 0 2.459135 -1.249360 0.048560 4 6 0 3.268382 0.156782 1.821282 5 6 0 1.369803 -1.389171 -0.718538 6 6 0 2.613110 1.716522 -0.164311 7 6 0 -0.048086 -1.437215 -0.234324 8 6 0 -0.851811 -0.106053 -0.496172 9 6 0 1.273566 1.285127 -0.806988 10 6 0 -0.083532 1.202687 -0.039482 11 6 0 -2.258742 -0.237161 0.184778 12 6 0 -2.138693 -0.091398 1.719496 13 6 0 -0.006989 1.277342 1.497824 14 6 0 -1.393751 1.176006 2.154959 15 8 0 1.202336 1.251748 -2.030242 16 1 0 4.602602 1.210838 0.436038 17 1 0 1.486426 -1.325566 -1.796161 18 1 0 -0.581402 -2.232208 -0.766071 19 1 0 -0.084219 -1.695663 0.825301 20 1 0 -0.998672 -0.022908 -1.575886 21 6 0 -0.752365 2.516060 -0.551641 22 1 0 -1.596729 -0.965471 2.097776 23 1 0 -3.135405 -0.122892 2.167824 24 1 0 0.470028 2.216312 1.799083 25 1 0 0.614236 0.471845 1.884923 26 1 0 -1.999046 2.059006 1.924990 27 1 0 -1.277272 1.160537 3.244248 28 6 0 5.009823 -1.455417 0.043522 29 1 0 5.006734 -1.682028 1.111231 30 1 0 5.929252 -0.901711 -0.174876 31 1 0 5.054297 -2.406893 -0.496181 32 6 0 3.943309 -0.433030 -1.941737 33 1 0 4.901734 0.061121 -2.136058 34 1 0 3.156443 0.175992 -2.380860 35 1 0 3.962586 -1.399095 -2.458371 36 6 0 2.486161 -1.166714 1.562726 37 1 0 3.106794 2.270579 -0.967078 38 1 0 2.400978 2.432813 0.636879 39 1 0 3.016503 -2.027920 1.984425 40 1 0 1.493922 -1.174843 2.013266 41 1 0 2.678891 0.886722 2.380845 42 1 0 4.172887 -0.029157 2.406115 43 16 0 -3.006162 -1.910499 -0.215092 44 16 0 -3.503149 1.023933 -0.494571 45 6 0 -4.738604 -1.370486 -0.008171 46 6 0 -4.914230 -0.106409 -0.837081 47 1 0 -4.956451 -1.189888 1.047922 48 1 0 -5.379680 -2.181130 -0.365982 49 1 0 -5.835283 0.422841 -0.575239 50 1 0 -4.932069 -0.346065 -1.902962 51 1 0 -0.971743 2.452394 -1.616879 52 1 0 -0.063500 3.354491 -0.396024 53 1 0 -1.667917 2.758777 -0.014542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4978111 0.1482020 0.1414719 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.7260771243 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2528.6447246515 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.005898 -0.000206 0.000308 Ang= -0.68 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 0.011501 0.000381 -0.000549 Ang= 1.32 deg. 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. Inv3: Mode=1 IEnd= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 2930. Iteration 1 A*A^-1 deviation from orthogonality is 2.19D-15 for 2033 520. Iteration 1 A^-1*A deviation from unit magnitude is 6.99D-15 for 2930. Iteration 1 A^-1*A deviation from orthogonality is 2.56D-15 for 2106 1658. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88221463 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000148772 -0.000159635 -0.000715959 2 6 0.000471178 0.000595220 -0.000213096 3 6 -0.000684286 0.000161801 0.000744946 4 6 -0.000088328 -0.000334279 -0.000083490 5 6 0.000328182 -0.000158631 -0.000428969 6 6 -0.001210157 -0.000029631 0.000661627 7 6 0.000068461 0.000022861 0.000082272 8 6 0.000799295 0.000822574 -0.000373755 9 6 0.000670728 0.000010275 0.000362214 10 6 -0.000403614 0.000159746 -0.000019359 11 6 -0.000776233 0.000006608 0.000037414 12 6 -0.000127588 -0.000144326 -0.000119973 13 6 -0.000025774 -0.000125411 0.000020707 14 6 -0.000022385 0.000061447 -0.000129854 15 8 -0.001402672 -0.001335534 0.000838531 16 1 0.000086332 -0.000004357 0.000123743 17 1 0.000135883 -0.000325575 -0.000058262 18 1 -0.000251744 0.000018294 0.000233944 19 1 0.000168639 -0.000109812 -0.000156151 20 1 -0.000043409 -0.000064350 -0.000030143 21 6 -0.000258821 0.000369954 -0.000038235 22 1 0.000042131 0.000102279 0.000045664 23 1 0.000189249 0.000123356 0.000169278 24 1 0.000023059 0.000044413 0.000072894 25 1 0.000208285 0.000046967 -0.000467480 26 1 -0.000078413 -0.000019233 -0.000005302 27 1 0.000081792 0.000005104 -0.000016688 28 6 0.000020470 -0.000169347 0.000087028 29 1 -0.000138999 -0.000407773 0.000123174 30 1 -0.000001590 0.000005655 0.000033471 31 1 -0.000050839 0.000000277 0.000117705 32 6 0.000203008 0.000738530 0.000060636 33 1 0.000052748 -0.000018189 -0.000223563 34 1 0.000465141 0.000370305 -0.000797629 35 1 0.000044575 0.000108891 -0.000263998 36 6 0.000337412 0.000337810 -0.000348208 37 1 -0.000061440 -0.000069353 0.000083890 38 1 0.000289432 0.000170991 -0.000134522 39 1 0.000108631 -0.000171698 -0.000057459 40 1 -0.000076772 0.000151596 0.000394201 41 1 -0.000105362 -0.000132043 -0.000110561 42 1 0.000109305 0.000212427 0.000000577 43 16 0.000432733 -0.000005924 0.000337156 44 16 0.000567258 -0.000917137 0.000698444 45 6 0.000240602 -0.000009754 -0.000034021 46 6 -0.000505954 0.000211620 -0.000382924 47 1 -0.000128435 -0.000019547 -0.000037770 48 1 0.000006866 -0.000133142 0.000081761 49 1 0.000045024 0.000086034 0.000221653 50 1 0.000208297 -0.000021558 0.000073259 51 1 -0.000158709 -0.000086159 -0.000178908 52 1 0.000044381 0.000075072 0.000020389 53 1 0.000003659 -0.000047709 -0.000300300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001402672 RMS 0.000340704 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001917063 RMS 0.000414986 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 4 3 6 7 8 5 9 ITU= 0 -1 -1 -1 0 -1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00247 0.00291 0.00327 0.00403 Eigenvalues --- 0.00475 0.00567 0.00602 0.00850 0.00959 Eigenvalues --- 0.01258 0.01389 0.01690 0.01842 0.01972 Eigenvalues --- 0.02189 0.02486 0.02513 0.02909 0.03458 Eigenvalues --- 0.03591 0.03856 0.04042 0.04063 0.04121 Eigenvalues --- 0.04218 0.04330 0.04364 0.04646 0.04781 Eigenvalues --- 0.04805 0.04850 0.05003 0.05017 0.05135 Eigenvalues --- 0.05186 0.05210 0.05267 0.05410 0.05501 Eigenvalues --- 0.05537 0.05621 0.05644 0.05724 0.05790 Eigenvalues --- 0.05840 0.05924 0.06072 0.06284 0.06442 Eigenvalues --- 0.06605 0.07077 0.07130 0.07431 0.07691 Eigenvalues --- 0.07909 0.08093 0.08219 0.08240 0.08333 Eigenvalues --- 0.08444 0.08875 0.09433 0.09532 0.09699 Eigenvalues --- 0.09994 0.10131 0.10584 0.10724 0.10942 Eigenvalues --- 0.10993 0.11116 0.11739 0.12120 0.12398 Eigenvalues --- 0.12772 0.14109 0.14765 0.15624 0.15731 Eigenvalues --- 0.15881 0.15952 0.16000 0.16000 0.16001 Eigenvalues --- 0.16004 0.16018 0.16048 0.16440 0.17153 Eigenvalues --- 0.18331 0.19583 0.20177 0.20439 0.20846 Eigenvalues --- 0.21287 0.21672 0.22103 0.23542 0.24097 Eigenvalues --- 0.24507 0.24771 0.25162 0.25275 0.26092 Eigenvalues --- 0.26285 0.26579 0.26600 0.27183 0.27370 Eigenvalues --- 0.27511 0.28320 0.28437 0.28744 0.28929 Eigenvalues --- 0.29307 0.30071 0.30265 0.31196 0.31768 Eigenvalues --- 0.32571 0.33503 0.33608 0.33810 0.33843 Eigenvalues --- 0.33862 0.33889 0.33978 0.33991 0.34031 Eigenvalues --- 0.34038 0.34043 0.34053 0.34066 0.34076 Eigenvalues --- 0.34081 0.34146 0.34169 0.34239 0.34291 Eigenvalues --- 0.34298 0.34324 0.34355 0.34404 0.34500 Eigenvalues --- 0.34567 0.34885 0.34994 0.35032 0.36373 Eigenvalues --- 0.38009 0.53931 0.85954 RFO step: Lambda=-4.83327861D-04 EMin= 2.28908692D-03 Quartic linear search produced a step of 0.16813. Iteration 1 RMS(Cart)= 0.02551753 RMS(Int)= 0.00019608 Iteration 2 RMS(Cart)= 0.00034175 RMS(Int)= 0.00003005 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97251 -0.00052 -0.00028 0.00182 0.00154 2.97405 R2 2.88906 -0.00069 -0.00012 0.00013 0.00002 2.88908 R3 2.92627 0.00041 -0.00001 -0.00080 -0.00081 2.92545 R4 2.89919 -0.00059 0.00001 -0.00007 -0.00006 2.89913 R5 2.93792 -0.00022 -0.00066 -0.00272 -0.00338 2.93454 R6 2.96544 -0.00173 -0.00082 -0.00265 -0.00346 2.96198 R7 2.07163 0.00013 0.00009 0.00038 0.00047 2.07210 R8 2.53155 0.00028 0.00032 0.00179 0.00212 2.53367 R9 2.86607 0.00040 -0.00011 -0.00037 -0.00046 2.86561 R10 2.94601 0.00026 -0.00070 -0.00159 -0.00228 2.94373 R11 2.06441 -0.00014 -0.00006 -0.00085 -0.00091 2.06350 R12 2.06554 0.00001 0.00017 0.00036 0.00053 2.06607 R13 2.83281 -0.00029 -0.00008 -0.00066 -0.00074 2.83207 R14 2.05183 0.00032 0.00027 0.00072 0.00099 2.05282 R15 2.92359 -0.00081 -0.00044 -0.00040 -0.00085 2.92274 R16 2.06589 0.00003 0.00011 -0.00030 -0.00019 2.06570 R17 2.07007 0.00032 0.00019 0.00113 0.00131 2.07139 R18 2.97986 -0.00034 -0.00070 0.00004 -0.00067 2.97919 R19 2.06940 0.00006 0.00021 0.00022 0.00043 2.06983 R20 2.06223 -0.00019 -0.00022 -0.00126 -0.00148 2.06075 R21 2.99485 -0.00110 -0.00086 -0.00569 -0.00659 2.98826 R22 2.96412 -0.00095 -0.00137 -0.00613 -0.00751 2.95661 R23 2.06514 0.00007 0.00016 0.00024 0.00040 2.06553 R24 2.95038 0.00082 -0.00030 0.00203 0.00173 2.95211 R25 2.31639 0.00090 0.00032 0.00099 0.00130 2.31770 R26 2.91211 -0.00008 -0.00010 0.00012 0.00000 2.91210 R27 2.94857 -0.00005 -0.00005 -0.00124 -0.00129 2.94728 R28 2.92207 0.00002 0.00031 0.00003 0.00036 2.92243 R29 3.54473 -0.00059 -0.00117 -0.00705 -0.00820 3.53653 R30 3.58571 -0.00024 -0.00060 -0.00033 -0.00093 3.58478 R31 2.89744 -0.00028 -0.00013 0.00005 -0.00007 2.89737 R32 2.07080 0.00003 0.00006 0.00006 0.00013 2.07093 R33 2.06614 0.00001 0.00005 -0.00018 -0.00014 2.06601 R34 2.90625 -0.00013 -0.00024 0.00054 0.00031 2.90656 R35 2.07006 0.00004 0.00006 -0.00002 0.00004 2.07011 R36 2.05676 -0.00047 0.00013 -0.00095 -0.00081 2.05595 R37 2.06919 -0.00007 -0.00010 -0.00052 -0.00062 2.06857 R38 2.07040 0.00002 0.00002 -0.00009 -0.00007 2.07033 R39 2.05877 0.00020 0.00033 0.00089 0.00121 2.05998 R40 2.07157 0.00003 0.00008 0.00026 0.00034 2.07191 R41 2.05765 0.00013 -0.00001 -0.00044 -0.00045 2.05721 R42 2.06263 -0.00030 0.00012 0.00023 0.00035 2.06298 R43 2.06978 0.00002 0.00006 0.00007 0.00013 2.06991 R44 2.06885 0.00004 0.00003 0.00018 0.00021 2.06906 R45 2.07054 -0.00010 0.00001 -0.00012 -0.00011 2.07043 R46 2.05528 0.00091 0.00002 0.00011 0.00013 2.05541 R47 2.07058 -0.00005 0.00002 0.00007 0.00009 2.07067 R48 2.07075 -0.00015 -0.00007 -0.00045 -0.00052 2.07023 R49 2.05936 -0.00012 0.00009 0.00011 0.00019 2.05955 R50 3.45142 -0.00005 -0.00028 0.00136 0.00108 3.45250 R51 3.47737 0.00025 -0.00006 0.00467 0.00459 3.48196 R52 2.87576 -0.00003 0.00002 0.00058 0.00060 2.87636 R53 2.06612 -0.00008 -0.00006 -0.00060 -0.00065 2.06547 R54 2.06677 -0.00007 -0.00006 -0.00040 -0.00046 2.06630 R55 2.06751 -0.00007 -0.00003 -0.00047 -0.00050 2.06701 R56 2.06478 -0.00010 -0.00006 -0.00082 -0.00088 2.06391 A1 1.66291 0.00049 0.00002 -0.00042 -0.00042 1.66249 A2 1.92398 -0.00008 -0.00042 -0.00346 -0.00387 1.92011 A3 2.00113 -0.00059 0.00000 0.00166 0.00167 2.00281 A4 1.96380 -0.00011 0.00019 0.00412 0.00432 1.96812 A5 2.04437 -0.00052 -0.00018 -0.00422 -0.00440 2.03997 A6 1.86380 0.00073 0.00032 0.00199 0.00231 1.86611 A7 1.79452 0.00016 0.00035 0.00176 0.00209 1.79660 A8 2.00319 -0.00179 0.00012 -0.00299 -0.00288 2.00031 A9 1.92545 0.00060 0.00004 -0.00075 -0.00069 1.92475 A10 1.97638 0.00160 -0.00033 0.00455 0.00424 1.98062 A11 1.92781 -0.00020 -0.00047 -0.00196 -0.00243 1.92538 A12 1.83844 -0.00034 0.00025 -0.00073 -0.00048 1.83796 A13 2.16944 -0.00094 -0.00049 -0.00470 -0.00519 2.16425 A14 1.85077 -0.00009 0.00012 -0.00088 -0.00079 1.84998 A15 2.20415 0.00102 0.00000 0.00329 0.00328 2.20742 A16 1.82962 -0.00004 0.00033 0.00211 0.00241 1.83203 A17 1.95162 0.00014 -0.00038 -0.00362 -0.00399 1.94763 A18 1.92234 -0.00006 0.00048 0.00317 0.00366 1.92600 A19 1.96216 -0.00014 -0.00046 -0.00278 -0.00323 1.95893 A20 1.93856 0.00013 0.00001 0.00064 0.00064 1.93920 A21 1.86099 -0.00002 0.00003 0.00056 0.00059 1.86158 A22 2.19877 0.00081 -0.00011 0.00409 0.00395 2.20272 A23 2.06560 -0.00040 0.00002 -0.00233 -0.00230 2.06330 A24 2.00872 -0.00038 -0.00001 -0.00195 -0.00195 2.00677 A25 2.13602 0.00004 -0.00062 -0.00033 -0.00103 2.13499 A26 1.88087 -0.00079 -0.00033 -0.00372 -0.00403 1.87684 A27 1.86836 0.00078 0.00083 0.00454 0.00539 1.87375 A28 1.80008 -0.00004 0.00039 -0.00089 -0.00049 1.79959 A29 1.89493 -0.00006 0.00015 -0.00003 0.00014 1.89507 A30 1.86829 0.00001 -0.00049 0.00012 -0.00038 1.86791 A31 1.98384 -0.00099 -0.00064 -0.00733 -0.00806 1.97578 A32 1.90399 0.00018 0.00025 0.00085 0.00115 1.90514 A33 1.93109 0.00032 0.00021 0.00328 0.00349 1.93457 A34 1.85875 0.00010 0.00135 0.00421 0.00560 1.86434 A35 1.92227 0.00058 -0.00092 -0.00127 -0.00218 1.92010 A36 1.85817 -0.00015 -0.00016 0.00082 0.00065 1.85882 A37 1.98470 0.00017 -0.00023 -0.00402 -0.00430 1.98039 A38 1.89076 0.00042 -0.00035 0.00511 0.00482 1.89557 A39 1.87212 -0.00028 -0.00020 -0.00086 -0.00105 1.87107 A40 1.95924 -0.00021 0.00017 -0.00142 -0.00126 1.95799 A41 1.86192 -0.00011 0.00039 0.00190 0.00231 1.86423 A42 1.89098 -0.00002 0.00023 -0.00072 -0.00050 1.89048 A43 2.16896 0.00030 -0.00128 0.00170 0.00041 2.16937 A44 2.06287 -0.00138 0.00012 -0.00006 0.00001 2.06288 A45 2.02487 0.00111 0.00036 0.00206 0.00236 2.02723 A46 1.90004 0.00004 0.00044 0.00037 0.00079 1.90083 A47 1.93003 0.00033 -0.00048 -0.00440 -0.00491 1.92512 A48 1.97438 -0.00063 -0.00067 -0.00138 -0.00202 1.97236 A49 2.03160 -0.00007 -0.00047 0.00243 0.00198 2.03358 A50 1.73837 0.00025 0.00024 0.00016 0.00039 1.73876 A51 1.88385 0.00002 0.00098 0.00334 0.00431 1.88816 A52 1.93196 0.00049 0.00067 0.00208 0.00271 1.93467 A53 1.91710 -0.00011 -0.00056 0.00077 0.00022 1.91732 A54 1.95764 -0.00075 -0.00142 -0.00932 -0.01072 1.94692 A55 1.90351 -0.00008 -0.00002 0.00490 0.00491 1.90842 A56 1.92156 0.00002 0.00059 0.00126 0.00187 1.92343 A57 1.82890 0.00043 0.00075 0.00058 0.00123 1.83013 A58 1.97962 -0.00049 0.00040 -0.00175 -0.00136 1.97826 A59 1.88160 0.00009 0.00017 0.00072 0.00090 1.88250 A60 1.91080 0.00045 0.00097 0.00219 0.00315 1.91394 A61 1.89759 0.00030 -0.00044 0.00129 0.00085 1.89844 A62 1.92865 -0.00022 -0.00087 -0.00272 -0.00358 1.92507 A63 1.86119 -0.00009 -0.00026 0.00048 0.00022 1.86141 A64 1.95873 -0.00022 -0.00046 -0.00247 -0.00298 1.95575 A65 1.91506 0.00019 0.00073 0.00399 0.00474 1.91980 A66 1.92549 0.00002 -0.00015 -0.00239 -0.00255 1.92294 A67 1.90883 -0.00010 0.00000 0.00175 0.00177 1.91060 A68 1.89013 0.00013 -0.00015 -0.00246 -0.00262 1.88751 A69 1.86295 -0.00001 0.00004 0.00174 0.00178 1.86473 A70 1.95111 0.00016 0.00012 -0.00044 -0.00035 1.95076 A71 1.91597 -0.00014 -0.00013 -0.00091 -0.00103 1.91494 A72 1.89901 0.00003 0.00030 0.00100 0.00131 1.90033 A73 1.93434 -0.00013 -0.00023 -0.00071 -0.00093 1.93341 A74 1.90698 0.00005 0.00008 0.00108 0.00116 1.90814 A75 1.85352 0.00002 -0.00014 0.00006 -0.00009 1.85343 A76 1.93700 -0.00016 -0.00032 -0.00328 -0.00360 1.93340 A77 1.90480 0.00002 0.00006 -0.00125 -0.00119 1.90361 A78 1.96724 0.00022 0.00072 0.00349 0.00422 1.97146 A79 1.88602 0.00010 0.00017 0.00313 0.00330 1.88932 A80 1.90288 -0.00013 -0.00053 -0.00250 -0.00303 1.89985 A81 1.86279 -0.00005 -0.00010 0.00061 0.00051 1.86330 A82 1.98920 0.00049 0.00000 -0.00016 -0.00016 1.98904 A83 1.91934 -0.00010 0.00014 -0.00105 -0.00091 1.91843 A84 1.91365 0.00007 0.00030 0.00200 0.00229 1.91594 A85 1.87799 -0.00020 -0.00027 -0.00055 -0.00083 1.87716 A86 1.87749 -0.00024 -0.00017 0.00006 -0.00011 1.87738 A87 1.88279 -0.00006 -0.00002 -0.00033 -0.00035 1.88245 A88 1.90777 0.00038 0.00052 0.00237 0.00288 1.91065 A89 1.97930 -0.00075 0.00027 0.00073 0.00099 1.98029 A90 1.92249 0.00016 -0.00014 -0.00204 -0.00219 1.92030 A91 1.88462 0.00011 -0.00019 0.00026 0.00007 1.88469 A92 1.87405 0.00001 0.00009 0.00026 0.00034 1.87439 A93 1.89238 0.00012 -0.00055 -0.00157 -0.00211 1.89027 A94 1.79341 -0.00004 -0.00012 -0.00125 -0.00140 1.79201 A95 1.92837 0.00007 -0.00067 -0.00477 -0.00546 1.92291 A96 1.97808 0.00008 0.00135 0.00751 0.00887 1.98695 A97 1.93965 -0.00006 -0.00048 -0.00330 -0.00380 1.93585 A98 1.97645 0.00000 -0.00033 0.00137 0.00103 1.97748 A99 1.85012 -0.00005 0.00022 0.00011 0.00033 1.85045 A100 1.66096 -0.00018 -0.00020 -0.00187 -0.00222 1.65874 A101 1.73280 -0.00035 -0.00043 -0.00106 -0.00180 1.73100 A102 1.86853 0.00004 0.00071 0.00508 0.00569 1.87422 A103 1.92545 -0.00005 -0.00045 -0.00202 -0.00247 1.92298 A104 1.87527 -0.00005 -0.00013 -0.00324 -0.00332 1.87194 A105 1.94543 0.00008 0.00020 0.00102 0.00121 1.94664 A106 1.94963 -0.00001 -0.00018 -0.00126 -0.00137 1.94825 A107 1.89827 0.00000 -0.00016 0.00026 0.00008 1.89836 A108 1.89691 0.00007 0.00075 0.00457 0.00512 1.90202 A109 1.87954 -0.00004 -0.00031 -0.00263 -0.00285 1.87669 A110 1.90586 -0.00018 -0.00074 -0.00510 -0.00580 1.90006 A111 1.94832 -0.00003 -0.00025 -0.00205 -0.00227 1.94604 A112 1.92949 0.00012 0.00049 0.00249 0.00305 1.93254 A113 1.90268 0.00005 0.00002 0.00245 0.00245 1.90512 D1 0.84065 -0.00028 -0.00087 -0.00546 -0.00633 0.83433 D2 -1.31331 -0.00136 -0.00077 -0.01064 -0.01139 -1.32470 D3 2.89672 -0.00015 -0.00120 -0.00713 -0.00833 2.88839 D4 -1.19015 -0.00036 -0.00097 -0.00883 -0.00979 -1.19994 D5 2.93908 -0.00144 -0.00086 -0.01400 -0.01486 2.92422 D6 0.86592 -0.00023 -0.00130 -0.01049 -0.01180 0.85412 D7 2.98946 -0.00084 -0.00107 -0.00999 -0.01106 2.97839 D8 0.83550 -0.00192 -0.00097 -0.01517 -0.01613 0.81937 D9 -1.23766 -0.00071 -0.00140 -0.01166 -0.01306 -1.25073 D10 1.90671 0.00054 -0.00064 -0.00758 -0.00820 1.89851 D11 -0.89143 0.00033 0.00039 -0.00202 -0.00163 -0.89306 D12 -2.37848 0.00066 -0.00104 -0.01047 -0.01150 -2.38998 D13 1.10657 0.00044 -0.00002 -0.00492 -0.00493 1.10163 D14 -0.20871 0.00114 -0.00057 -0.00753 -0.00810 -0.21681 D15 -3.00685 0.00093 0.00045 -0.00198 -0.00153 -3.00838 D16 0.96710 0.00024 -0.00006 -0.00385 -0.00392 0.96317 D17 -1.14317 0.00023 0.00019 -0.00226 -0.00208 -1.14525 D18 3.07256 0.00032 -0.00006 -0.00243 -0.00250 3.07006 D19 -0.86564 -0.00024 0.00005 -0.00356 -0.00349 -0.86913 D20 -2.97590 -0.00025 0.00030 -0.00196 -0.00165 -2.97755 D21 1.23982 -0.00017 0.00005 -0.00214 -0.00207 1.23775 D22 -3.13192 -0.00006 -0.00011 -0.00265 -0.00276 -3.13468 D23 1.04100 -0.00007 0.00014 -0.00105 -0.00092 1.04008 D24 -1.02646 0.00002 -0.00011 -0.00123 -0.00134 -1.02779 D25 1.15264 -0.00007 0.00111 0.01201 0.01313 1.16578 D26 -0.95110 0.00002 0.00082 0.00951 0.01034 -0.94076 D27 -3.07543 0.00027 0.00144 0.01254 0.01399 -3.06144 D28 3.07990 -0.00020 0.00101 0.00978 0.01079 3.09069 D29 0.97616 -0.00012 0.00072 0.00728 0.00799 0.98415 D30 -1.14817 0.00014 0.00134 0.01031 0.01164 -1.13653 D31 -0.98387 -0.00011 0.00141 0.01389 0.01530 -0.96857 D32 -3.08761 -0.00003 0.00111 0.01139 0.01250 -3.07511 D33 1.07125 0.00023 0.00174 0.01441 0.01615 1.08740 D34 -0.52216 0.00049 0.00097 0.01058 0.01156 -0.51060 D35 -2.65279 0.00061 0.00153 0.01465 0.01619 -2.63660 D36 1.56447 0.00059 0.00142 0.01417 0.01560 1.58007 D37 1.64956 -0.00068 0.00117 0.01069 0.01186 1.66142 D38 -0.48107 -0.00056 0.00172 0.01477 0.01649 -0.46459 D39 -2.54700 -0.00058 0.00161 0.01428 0.01589 -2.53110 D40 -2.57655 -0.00021 0.00095 0.01139 0.01233 -2.56422 D41 1.57600 -0.00009 0.00150 0.01546 0.01696 1.59296 D42 -0.48993 -0.00011 0.00139 0.01498 0.01637 -0.47355 D43 0.65907 -0.00037 0.00034 -0.00650 -0.00618 0.65289 D44 -1.41904 0.00037 0.00054 -0.00167 -0.00114 -1.42019 D45 2.85967 0.00036 0.00086 -0.00224 -0.00140 2.85827 D46 -1.39434 -0.00048 0.00004 -0.01005 -0.01000 -1.40433 D47 2.81073 0.00025 0.00024 -0.00521 -0.00496 2.80577 D48 0.80626 0.00024 0.00056 -0.00579 -0.00522 0.80105 D49 2.78040 -0.00094 0.00064 -0.00977 -0.00913 2.77127 D50 0.70228 -0.00020 0.00085 -0.00493 -0.00409 0.69820 D51 -1.30218 -0.00021 0.00116 -0.00551 -0.00435 -1.30653 D52 -2.68299 0.00034 -0.00044 0.00971 0.00930 -2.67369 D53 0.29836 0.00053 -0.00128 0.00800 0.00673 0.30509 D54 0.04545 0.00026 -0.00168 0.00172 0.00006 0.04551 D55 3.02680 0.00045 -0.00252 0.00002 -0.00251 3.02429 D56 0.59198 -0.00018 0.00033 0.00918 0.00950 0.60148 D57 -1.47857 -0.00013 0.00127 0.01592 0.01716 -1.46141 D58 2.73120 -0.00016 0.00057 0.01413 0.01469 2.74589 D59 -2.19725 0.00011 0.00150 0.01696 0.01849 -2.17876 D60 2.01538 0.00017 0.00245 0.02370 0.02616 2.04154 D61 -0.05803 0.00013 0.00175 0.02190 0.02368 -0.03435 D62 -0.02529 -0.00019 -0.00081 -0.01167 -0.01248 -0.03777 D63 2.03733 -0.00016 -0.00189 -0.01948 -0.02136 2.01596 D64 -2.16561 -0.00026 -0.00219 -0.02074 -0.02293 -2.18854 D65 2.09845 -0.00012 -0.00131 -0.01629 -0.01761 2.08084 D66 -2.12212 -0.00009 -0.00240 -0.02410 -0.02650 -2.14862 D67 -0.04187 -0.00019 -0.00269 -0.02536 -0.02806 -0.06993 D68 -2.10103 -0.00016 -0.00158 -0.01701 -0.01859 -2.11962 D69 -0.03841 -0.00013 -0.00267 -0.02482 -0.02748 -0.06589 D70 2.04184 -0.00023 -0.00296 -0.02608 -0.02904 2.01280 D71 1.82393 0.00082 -0.00012 0.02748 0.02732 1.85126 D72 -2.38805 0.00044 0.00135 0.02873 0.03006 -2.35799 D73 -0.34948 0.00055 0.00143 0.03213 0.03356 -0.31592 D74 -1.16199 0.00064 0.00069 0.02920 0.02987 -1.13212 D75 0.90922 0.00026 0.00216 0.03045 0.03261 0.94183 D76 2.94779 0.00038 0.00224 0.03384 0.03611 2.98390 D77 1.65076 0.00126 -0.00118 0.01249 0.01130 1.66206 D78 -1.74633 0.00156 -0.00513 0.03028 0.02516 -1.72117 D79 -2.51588 0.00019 -0.00169 0.00645 0.00474 -2.51114 D80 0.37022 0.00049 -0.00564 0.02424 0.01860 0.38882 D81 -0.53798 0.00015 -0.00200 0.00615 0.00414 -0.53384 D82 2.34811 0.00045 -0.00595 0.02394 0.01801 2.36612 D83 -0.85014 0.00005 0.00090 -0.02092 -0.02002 -0.87016 D84 -3.04132 -0.00012 0.00111 -0.02013 -0.01900 -3.06032 D85 1.20409 -0.00016 0.00112 -0.02147 -0.02035 1.18374 D86 -2.94711 0.00035 0.00005 -0.02046 -0.02041 -2.96752 D87 1.14489 0.00018 0.00026 -0.01967 -0.01939 1.12550 D88 -0.89288 0.00013 0.00027 -0.02101 -0.02073 -0.91362 D89 1.32801 0.00019 -0.00004 -0.02308 -0.02312 1.30489 D90 -0.86317 0.00001 0.00017 -0.02229 -0.02210 -0.88528 D91 -2.90095 -0.00003 0.00018 -0.02362 -0.02345 -2.92440 D92 1.02887 -0.00033 0.00117 0.00894 0.01009 1.03896 D93 -1.22382 -0.00051 0.00181 0.00877 0.01057 -1.21325 D94 2.94399 -0.00033 0.00136 0.00863 0.00997 2.95396 D95 -3.10000 0.00020 0.00066 0.01153 0.01220 -3.08781 D96 0.93049 0.00002 0.00130 0.01137 0.01268 0.94317 D97 -1.18489 0.00020 0.00085 0.01122 0.01208 -1.17281 D98 -1.03124 -0.00001 0.00128 0.01105 0.01234 -1.01891 D99 2.99925 -0.00019 0.00192 0.01089 0.01282 3.01207 D100 0.88388 -0.00002 0.00147 0.01074 0.01222 0.89609 D101 1.30186 0.00021 0.00041 -0.00790 -0.00751 1.29435 D102 -0.80117 0.00006 0.00037 -0.01585 -0.01554 -0.81671 D103 -2.82757 0.00005 0.00065 -0.01145 -0.01080 -2.83837 D104 -0.90420 -0.00018 0.00084 -0.00553 -0.00466 -0.90886 D105 -3.00724 -0.00033 0.00080 -0.01348 -0.01269 -3.01993 D106 1.24955 -0.00034 0.00108 -0.00907 -0.00795 1.24160 D107 -2.95575 0.00009 0.00011 -0.00658 -0.00645 -2.96220 D108 1.22440 -0.00006 0.00007 -0.01453 -0.01448 1.20992 D109 -0.80199 -0.00007 0.00035 -0.01012 -0.00974 -0.81174 D110 -2.42109 -0.00056 -0.00110 0.00403 0.00299 -2.41811 D111 -0.22615 -0.00013 -0.00174 0.00024 -0.00148 -0.22763 D112 1.79212 0.00001 -0.00062 0.00536 0.00477 1.79689 D113 0.97097 -0.00053 0.00280 -0.01314 -0.01032 0.96065 D114 -3.11727 -0.00010 0.00215 -0.01692 -0.01479 -3.13206 D115 -1.09900 0.00005 0.00327 -0.01180 -0.00853 -1.10754 D116 -0.95381 0.00008 -0.00194 -0.01110 -0.01304 -0.96685 D117 -3.07979 0.00022 -0.00215 -0.01446 -0.01662 -3.09641 D118 1.15566 0.00011 -0.00255 -0.01757 -0.02013 1.13553 D119 -3.13358 -0.00020 -0.00174 -0.00975 -0.01146 3.13815 D120 1.02363 -0.00006 -0.00195 -0.01311 -0.01504 1.00859 D121 -1.02411 -0.00017 -0.00235 -0.01622 -0.01855 -1.04266 D122 1.21437 -0.00048 -0.00242 -0.01343 -0.01584 1.19853 D123 -0.91161 -0.00034 -0.00263 -0.01679 -0.01943 -0.93103 D124 -2.95935 -0.00045 -0.00303 -0.01990 -0.02294 -2.98228 D125 -0.84761 0.00004 -0.00228 -0.02016 -0.02245 -0.87005 D126 -2.92425 0.00000 -0.00233 -0.02123 -0.02357 -2.94782 D127 1.29251 -0.00009 -0.00269 -0.02333 -0.02603 1.26648 D128 1.16635 -0.00003 -0.00191 -0.02018 -0.02211 1.14425 D129 -0.91029 -0.00007 -0.00196 -0.02125 -0.02323 -0.93352 D130 -2.97671 -0.00016 -0.00232 -0.02335 -0.02569 -3.00240 D131 -2.98887 0.00002 -0.00194 -0.01604 -0.01795 -3.00682 D132 1.21768 -0.00002 -0.00199 -0.01711 -0.01907 1.19860 D133 -0.84875 -0.00011 -0.00235 -0.01921 -0.02153 -0.87028 D134 0.91703 0.00004 -0.00249 -0.00369 -0.00621 0.91081 D135 -1.18501 -0.00009 -0.00231 -0.00472 -0.00705 -1.19206 D136 3.07997 -0.00026 -0.00260 -0.00684 -0.00946 3.07051 D137 3.02814 0.00016 -0.00277 0.00175 -0.00100 3.02713 D138 0.92610 0.00003 -0.00259 0.00072 -0.00185 0.92426 D139 -1.09210 -0.00014 -0.00288 -0.00140 -0.00426 -1.09636 D140 -1.25741 0.00064 -0.00157 0.00587 0.00427 -1.25314 D141 2.92374 0.00051 -0.00139 0.00484 0.00343 2.92718 D142 0.90554 0.00034 -0.00168 0.00272 0.00102 0.90656 D143 -2.69447 0.00054 0.00075 -0.00786 -0.00711 -2.70158 D144 1.46854 0.00005 0.00028 -0.01403 -0.01374 1.45480 D145 -0.58840 -0.00016 -0.00079 -0.01816 -0.01896 -0.60736 D146 2.28332 -0.00007 0.00110 0.02640 0.02752 2.31084 D147 -1.84029 0.00004 0.00140 0.02338 0.02479 -1.81550 D148 0.20433 0.00020 0.00206 0.03005 0.03213 0.23646 D149 -0.95025 0.00020 0.00187 0.00487 0.00672 -0.94353 D150 1.20376 0.00006 0.00156 0.00300 0.00455 1.20831 D151 -3.05791 0.00002 0.00149 0.00313 0.00461 -3.05330 D152 1.14271 0.00021 0.00204 0.00556 0.00758 1.15029 D153 -2.98647 0.00006 0.00173 0.00369 0.00541 -2.98106 D154 -0.96495 0.00002 0.00166 0.00382 0.00548 -0.95947 D155 -3.10344 0.00015 0.00096 0.00536 0.00631 -3.09713 D156 -0.94944 0.00000 0.00066 0.00349 0.00414 -0.94529 D157 1.07208 -0.00004 0.00059 0.00362 0.00421 1.07629 D158 0.96714 -0.00015 0.00055 0.00440 0.00494 0.97208 D159 -1.17644 0.00000 0.00080 0.00640 0.00719 -1.16926 D160 3.07016 0.00002 0.00106 0.00609 0.00714 3.07730 D161 3.09668 -0.00013 0.00118 0.00904 0.01021 3.10689 D162 0.95309 0.00002 0.00143 0.01104 0.01246 0.96555 D163 -1.08349 0.00004 0.00169 0.01073 0.01241 -1.07108 D164 -1.16258 -0.00012 0.00114 0.01070 0.01184 -1.15074 D165 2.97702 0.00003 0.00139 0.01270 0.01408 2.99110 D166 0.94044 0.00005 0.00165 0.01239 0.01404 0.95447 D167 0.88180 -0.00004 -0.00129 -0.00270 -0.00408 0.87773 D168 -1.23797 -0.00013 -0.00171 -0.00592 -0.00764 -1.24560 D169 2.97843 -0.00006 -0.00118 -0.00318 -0.00441 2.97402 D170 0.36158 -0.00014 -0.00286 -0.03355 -0.03637 0.32521 D171 2.47490 -0.00016 -0.00291 -0.03493 -0.03784 2.43706 D172 -1.74458 -0.00022 -0.00347 -0.03629 -0.03969 -1.78427 D173 -0.81876 0.00005 0.00255 0.02426 0.02685 -0.79191 D174 -2.88928 0.00007 0.00260 0.02583 0.02848 -2.86079 D175 1.27275 -0.00005 0.00240 0.02237 0.02480 1.29755 D176 1.28836 0.00006 0.00256 0.02563 0.02819 1.31655 D177 -0.78215 0.00008 0.00262 0.02720 0.02982 -0.75233 D178 -2.90331 -0.00005 0.00242 0.02374 0.02614 -2.87717 D179 -2.86717 0.00010 0.00237 0.02580 0.02818 -2.83899 D180 1.34550 0.00012 0.00242 0.02736 0.02981 1.37531 D181 -0.77566 -0.00001 0.00223 0.02391 0.02613 -0.74953 Item Value Threshold Converged? Maximum Force 0.001917 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.124000 0.001800 NO RMS Displacement 0.025513 0.001200 NO Predicted change in Energy=-2.244206D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.777333 -0.631866 -0.445975 2 6 0 3.643471 0.685757 0.404201 3 6 0 2.472707 -1.253492 0.052891 4 6 0 3.289732 0.152218 1.819009 5 6 0 1.370679 -1.387948 -0.698839 6 6 0 2.603701 1.718486 -0.151797 7 6 0 -0.041010 -1.441858 -0.198605 8 6 0 -0.850666 -0.118712 -0.479951 9 6 0 1.266589 1.281416 -0.794620 10 6 0 -0.091342 1.192487 -0.027449 11 6 0 -2.260484 -0.244803 0.186687 12 6 0 -2.158830 -0.092245 1.722266 13 6 0 -0.018842 1.264672 1.510169 14 6 0 -1.410351 1.172606 2.158961 15 8 0 1.200228 1.233736 -2.018367 16 1 0 4.599745 1.221787 0.427570 17 1 0 1.472490 -1.312389 -1.777720 18 1 0 -0.572204 -2.252889 -0.708266 19 1 0 -0.066678 -1.675839 0.866193 20 1 0 -0.987504 -0.047323 -1.562033 21 6 0 -0.768983 2.498560 -0.544587 22 1 0 -1.628629 -0.968279 2.112678 23 1 0 -3.160109 -0.110900 2.160853 24 1 0 0.467040 2.196656 1.818941 25 1 0 0.589462 0.449272 1.895843 26 1 0 -2.009361 2.057168 1.920260 27 1 0 -1.302167 1.161951 3.249125 28 6 0 5.028701 -1.426061 0.001122 29 1 0 5.050915 -1.654518 1.068401 30 1 0 5.935057 -0.857705 -0.233991 31 1 0 5.077914 -2.375925 -0.541228 32 6 0 3.906144 -0.410060 -1.958535 33 1 0 4.859036 0.085374 -2.175174 34 1 0 3.108083 0.199507 -2.376349 35 1 0 3.912030 -1.373790 -2.479933 36 6 0 2.528315 -1.183131 1.566653 37 1 0 3.092403 2.279049 -0.952955 38 1 0 2.387969 2.430839 0.652886 39 1 0 3.090703 -2.035149 1.964079 40 1 0 1.549968 -1.218700 2.045592 41 1 0 2.689150 0.870602 2.380790 42 1 0 4.200214 -0.017426 2.400030 43 16 0 -3.010443 -1.909860 -0.222550 44 16 0 -3.480776 1.024908 -0.518488 45 6 0 -4.740923 -1.361593 -0.015851 46 6 0 -4.915154 -0.088449 -0.831658 47 1 0 -4.959357 -1.193401 1.041810 48 1 0 -5.382461 -2.166974 -0.383822 49 1 0 -5.821022 0.452135 -0.542521 50 1 0 -4.958993 -0.316220 -1.898916 51 1 0 -0.965548 2.434517 -1.614901 52 1 0 -0.094979 3.345386 -0.369334 53 1 0 -1.700215 2.726604 -0.028923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994780 0.1480857 0.1415656 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.8440411650 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.7627202317 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001195 -0.000523 -0.000622 Ang= -0.17 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25860288. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 2910 1178. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 944 843. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88230853 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000508742 -0.000183552 -0.000324264 2 6 0.000164209 -0.000766490 0.000155585 3 6 -0.000426933 0.000570359 -0.000760494 4 6 0.000353989 0.000637212 -0.000143885 5 6 -0.000143682 -0.000178986 0.000824690 6 6 0.000085756 0.000140495 -0.000141967 7 6 0.000243241 -0.000245377 -0.000159111 8 6 -0.000581837 -0.000287252 0.000132631 9 6 -0.000694649 -0.000231806 0.000369811 10 6 0.000571881 -0.000397265 0.000179393 11 6 0.000245584 0.000230838 -0.000428197 12 6 -0.000099868 -0.000020663 0.000056917 13 6 0.000089156 -0.000185003 -0.000225064 14 6 0.000155035 -0.000082881 0.000085228 15 8 0.000231880 0.000241770 0.000329690 16 1 0.000010947 -0.000077036 -0.000076589 17 1 -0.000120792 0.000240300 0.000077730 18 1 -0.000019461 0.000020618 0.000023955 19 1 -0.000183411 0.000214110 0.000348393 20 1 0.000030036 0.000021390 -0.000009439 21 6 0.000288211 -0.000479588 0.000439305 22 1 0.000019276 -0.000013147 -0.000009996 23 1 -0.000091856 -0.000005697 -0.000100532 24 1 -0.000037808 -0.000075274 -0.000100087 25 1 -0.000374852 -0.000170048 0.000793206 26 1 0.000103883 0.000058201 -0.000018680 27 1 -0.000064554 0.000002379 0.000042362 28 6 -0.000299372 -0.000168260 0.000189872 29 1 -0.000077888 -0.000404073 0.000054418 30 1 -0.000039427 0.000029628 -0.000033746 31 1 -0.000007899 0.000005472 0.000017128 32 6 -0.000171656 0.000195565 0.000196145 33 1 0.000038113 0.000060304 -0.000035482 34 1 0.000246934 0.000194675 -0.000174188 35 1 -0.000054365 -0.000032165 0.000029797 36 6 0.000073009 0.000047732 -0.000512105 37 1 0.000179562 -0.000085218 -0.000071699 38 1 -0.000178941 -0.000057298 0.000087480 39 1 -0.000144581 0.000236544 -0.000101291 40 1 0.000080696 0.000038262 -0.000278333 41 1 0.000198426 0.000265620 -0.000024833 42 1 0.000179272 0.000021628 -0.000143847 43 16 0.000264183 0.000082540 -0.000100094 44 16 -0.000867732 0.000542147 -0.000739478 45 6 -0.000215812 -0.000151049 0.000177085 46 6 0.000413816 0.000108782 0.000191443 47 1 0.000029918 0.000073149 -0.000080843 48 1 0.000039730 0.000151875 -0.000124869 49 1 -0.000309830 0.000028420 -0.000229219 50 1 -0.000099824 -0.000007158 -0.000089860 51 1 0.000180166 0.000115643 0.000175687 52 1 0.000045512 -0.000168970 -0.000144577 53 1 0.000235868 -0.000101401 0.000404819 ------------------------------------------------------------------- Cartesian Forces: Max 0.000867732 RMS 0.000267715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001282246 RMS 0.000319918 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 DE= -9.39D-05 DEPred=-2.24D-04 R= 4.18D-01 Trust test= 4.18D-01 RLast= 2.26D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00227 0.00241 0.00297 0.00326 0.00408 Eigenvalues --- 0.00487 0.00596 0.00671 0.00862 0.00952 Eigenvalues --- 0.01272 0.01384 0.01691 0.01851 0.02046 Eigenvalues --- 0.02263 0.02508 0.02717 0.03003 0.03547 Eigenvalues --- 0.03662 0.03906 0.04053 0.04075 0.04140 Eigenvalues --- 0.04200 0.04328 0.04351 0.04654 0.04789 Eigenvalues --- 0.04800 0.04888 0.05014 0.05022 0.05147 Eigenvalues --- 0.05205 0.05235 0.05327 0.05431 0.05532 Eigenvalues --- 0.05596 0.05646 0.05654 0.05722 0.05811 Eigenvalues --- 0.05908 0.06066 0.06238 0.06397 0.06614 Eigenvalues --- 0.06714 0.07098 0.07191 0.07456 0.07717 Eigenvalues --- 0.07954 0.08107 0.08232 0.08238 0.08342 Eigenvalues --- 0.08430 0.08877 0.09361 0.09489 0.09700 Eigenvalues --- 0.10034 0.10111 0.10581 0.10720 0.10985 Eigenvalues --- 0.11065 0.11157 0.11759 0.12143 0.12429 Eigenvalues --- 0.12755 0.14489 0.14777 0.15686 0.15777 Eigenvalues --- 0.15881 0.15947 0.15999 0.16000 0.16001 Eigenvalues --- 0.16007 0.16018 0.16080 0.16634 0.17151 Eigenvalues --- 0.18321 0.19931 0.20338 0.20426 0.20860 Eigenvalues --- 0.21404 0.21619 0.22933 0.23791 0.24330 Eigenvalues --- 0.24589 0.24967 0.25250 0.25589 0.26158 Eigenvalues --- 0.26503 0.26594 0.26745 0.27317 0.27454 Eigenvalues --- 0.27713 0.28438 0.28701 0.28926 0.29225 Eigenvalues --- 0.29964 0.30098 0.30493 0.31371 0.31940 Eigenvalues --- 0.33398 0.33499 0.33607 0.33813 0.33843 Eigenvalues --- 0.33864 0.33890 0.33979 0.34004 0.34030 Eigenvalues --- 0.34040 0.34052 0.34061 0.34068 0.34076 Eigenvalues --- 0.34084 0.34155 0.34177 0.34240 0.34294 Eigenvalues --- 0.34298 0.34325 0.34360 0.34448 0.34524 Eigenvalues --- 0.34644 0.34959 0.35041 0.35114 0.36334 Eigenvalues --- 0.40353 0.54719 0.85900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-7.40797075D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.65285 0.34715 Iteration 1 RMS(Cart)= 0.01089135 RMS(Int)= 0.00004896 Iteration 2 RMS(Cart)= 0.00006510 RMS(Int)= 0.00000947 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000947 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97405 0.00008 -0.00053 0.00036 -0.00017 2.97388 R2 2.88908 0.00059 -0.00001 0.00100 0.00099 2.89007 R3 2.92545 0.00042 0.00028 0.00034 0.00062 2.92607 R4 2.89913 -0.00036 0.00002 -0.00069 -0.00067 2.89846 R5 2.93454 0.00080 0.00117 0.00019 0.00137 2.93591 R6 2.96198 -0.00073 0.00120 -0.00194 -0.00074 2.96124 R7 2.07210 -0.00001 -0.00016 0.00012 -0.00005 2.07206 R8 2.53367 -0.00118 -0.00074 -0.00028 -0.00102 2.53265 R9 2.86561 -0.00010 0.00016 -0.00004 0.00012 2.86573 R10 2.94373 0.00055 0.00079 0.00014 0.00093 2.94465 R11 2.06350 0.00031 0.00032 0.00004 0.00036 2.06386 R12 2.06607 -0.00015 -0.00018 -0.00004 -0.00022 2.06585 R13 2.83207 -0.00044 0.00026 -0.00064 -0.00038 2.83169 R14 2.05282 -0.00023 -0.00034 -0.00019 -0.00053 2.05229 R15 2.92274 -0.00069 0.00030 -0.00075 -0.00046 2.92228 R16 2.06570 0.00014 0.00007 0.00019 0.00026 2.06596 R17 2.07139 -0.00015 -0.00046 0.00000 -0.00045 2.07093 R18 2.97919 -0.00024 0.00023 0.00068 0.00091 2.98010 R19 2.06983 0.00000 -0.00015 -0.00004 -0.00019 2.06964 R20 2.06075 0.00035 0.00051 0.00023 0.00074 2.06150 R21 2.98826 0.00122 0.00229 0.00161 0.00391 2.99217 R22 2.95661 0.00114 0.00261 0.00081 0.00341 2.96003 R23 2.06553 -0.00001 -0.00014 0.00005 -0.00009 2.06544 R24 2.95211 -0.00043 -0.00060 0.00020 -0.00040 2.95171 R25 2.31770 -0.00043 -0.00045 0.00006 -0.00039 2.31730 R26 2.91210 -0.00023 0.00000 -0.00031 -0.00031 2.91179 R27 2.94728 0.00015 0.00045 -0.00027 0.00018 2.94746 R28 2.92243 0.00011 -0.00013 -0.00035 -0.00048 2.92195 R29 3.53653 0.00008 0.00285 -0.00152 0.00132 3.53785 R30 3.58478 0.00031 0.00032 0.00009 0.00042 3.58520 R31 2.89737 0.00061 0.00002 0.00025 0.00027 2.89764 R32 2.07093 -0.00001 -0.00004 0.00009 0.00005 2.07098 R33 2.06601 0.00005 0.00005 0.00002 0.00007 2.06607 R34 2.90656 0.00046 -0.00011 0.00041 0.00030 2.90686 R35 2.07011 -0.00008 -0.00001 -0.00013 -0.00015 2.06996 R36 2.05595 0.00082 0.00028 0.00050 0.00078 2.05673 R37 2.06857 0.00007 0.00021 0.00006 0.00028 2.06885 R38 2.07033 0.00003 0.00003 0.00002 0.00004 2.07037 R39 2.05998 -0.00026 -0.00042 -0.00008 -0.00050 2.05948 R40 2.07191 0.00001 -0.00012 0.00007 -0.00005 2.07186 R41 2.05721 -0.00022 0.00016 -0.00021 -0.00005 2.05715 R42 2.06298 -0.00033 -0.00012 -0.00029 -0.00041 2.06257 R43 2.06991 -0.00005 -0.00004 -0.00004 -0.00008 2.06983 R44 2.06906 0.00001 -0.00007 0.00004 -0.00003 2.06903 R45 2.07043 -0.00004 0.00004 -0.00010 -0.00006 2.07037 R46 2.05541 0.00028 -0.00004 0.00037 0.00033 2.05574 R47 2.07067 0.00004 -0.00003 0.00010 0.00007 2.07073 R48 2.07023 0.00008 0.00018 0.00000 0.00019 2.07042 R49 2.05955 0.00019 -0.00007 0.00018 0.00011 2.05966 R50 3.45250 -0.00010 -0.00038 0.00005 -0.00033 3.45218 R51 3.48196 0.00009 -0.00159 0.00126 -0.00033 3.48163 R52 2.87636 -0.00019 -0.00021 -0.00017 -0.00038 2.87597 R53 2.06547 0.00004 0.00023 -0.00006 0.00016 2.06563 R54 2.06630 0.00007 0.00016 -0.00002 0.00014 2.06644 R55 2.06701 0.00000 0.00017 -0.00009 0.00009 2.06710 R56 2.06391 0.00009 0.00030 -0.00009 0.00021 2.06412 A1 1.66249 -0.00004 0.00015 0.00186 0.00200 1.66449 A2 1.92011 0.00026 0.00134 0.00120 0.00254 1.92265 A3 2.00281 -0.00010 -0.00058 -0.00164 -0.00222 2.00059 A4 1.96812 0.00008 -0.00150 0.00277 0.00126 1.96938 A5 2.03997 0.00006 0.00153 -0.00302 -0.00149 2.03847 A6 1.86611 -0.00022 -0.00080 -0.00070 -0.00150 1.86462 A7 1.79660 0.00029 -0.00072 0.00200 0.00128 1.79788 A8 2.00031 0.00013 0.00100 -0.00339 -0.00238 1.99793 A9 1.92475 -0.00002 0.00024 0.00072 0.00096 1.92571 A10 1.98062 -0.00067 -0.00147 -0.00105 -0.00252 1.97810 A11 1.92538 0.00031 0.00084 0.00089 0.00173 1.92711 A12 1.83796 -0.00002 0.00017 0.00092 0.00108 1.83904 A13 2.16425 0.00030 0.00180 -0.00326 -0.00145 2.16280 A14 1.84998 0.00046 0.00027 0.00255 0.00281 1.85279 A15 2.20742 -0.00081 -0.00114 -0.00050 -0.00162 2.20580 A16 1.83203 -0.00014 -0.00084 0.00065 -0.00018 1.83185 A17 1.94763 0.00006 0.00138 -0.00093 0.00046 1.94809 A18 1.92600 0.00005 -0.00127 0.00108 -0.00019 1.92581 A19 1.95893 0.00010 0.00112 -0.00084 0.00028 1.95921 A20 1.93920 0.00001 -0.00022 0.00076 0.00054 1.93974 A21 1.86158 -0.00008 -0.00020 -0.00066 -0.00087 1.86071 A22 2.20272 -0.00103 -0.00137 0.00002 -0.00134 2.20138 A23 2.06330 0.00055 0.00080 0.00004 0.00084 2.06414 A24 2.00677 0.00049 0.00068 -0.00014 0.00053 2.00730 A25 2.13499 -0.00017 0.00036 -0.00257 -0.00219 2.13280 A26 1.87684 0.00040 0.00140 0.00118 0.00258 1.87941 A27 1.87375 -0.00031 -0.00187 0.00052 -0.00137 1.87239 A28 1.79959 -0.00007 0.00017 0.00124 0.00141 1.80100 A29 1.89507 0.00022 -0.00005 -0.00005 -0.00011 1.89495 A30 1.86791 -0.00003 0.00013 -0.00002 0.00011 1.86802 A31 1.97578 0.00013 0.00280 -0.00001 0.00282 1.97860 A32 1.90514 0.00008 -0.00040 -0.00009 -0.00050 1.90464 A33 1.93457 -0.00033 -0.00121 -0.00070 -0.00191 1.93267 A34 1.86434 0.00000 -0.00194 0.00142 -0.00054 1.86381 A35 1.92010 0.00014 0.00076 -0.00037 0.00038 1.92048 A36 1.85882 -0.00001 -0.00022 -0.00018 -0.00040 1.85841 A37 1.98039 -0.00043 0.00149 -0.00231 -0.00080 1.97960 A38 1.89557 -0.00061 -0.00167 -0.00177 -0.00345 1.89212 A39 1.87107 0.00024 0.00037 0.00094 0.00130 1.87237 A40 1.95799 0.00079 0.00044 0.00197 0.00241 1.96039 A41 1.86423 -0.00003 -0.00080 0.00094 0.00013 1.86437 A42 1.89048 0.00006 0.00017 0.00036 0.00054 1.89102 A43 2.16937 -0.00128 -0.00014 -0.00142 -0.00157 2.16780 A44 2.06288 0.00033 0.00000 0.00007 0.00007 2.06295 A45 2.02723 0.00090 -0.00082 0.00116 0.00034 2.02757 A46 1.90083 0.00042 -0.00027 0.00186 0.00159 1.90242 A47 1.92512 -0.00053 0.00171 -0.00140 0.00031 1.92543 A48 1.97236 0.00069 0.00070 0.00250 0.00319 1.97555 A49 2.03358 -0.00026 -0.00069 -0.00168 -0.00237 2.03121 A50 1.73876 -0.00039 -0.00014 -0.00137 -0.00151 1.73725 A51 1.88816 0.00015 -0.00150 0.00031 -0.00119 1.88697 A52 1.93467 -0.00091 -0.00094 -0.00104 -0.00197 1.93270 A53 1.91732 0.00016 -0.00008 0.00055 0.00046 1.91778 A54 1.94692 0.00103 0.00372 0.00149 0.00520 1.95212 A55 1.90842 0.00021 -0.00170 -0.00054 -0.00225 1.90616 A56 1.92343 0.00017 -0.00065 0.00108 0.00042 1.92385 A57 1.83013 -0.00064 -0.00043 -0.00158 -0.00198 1.82816 A58 1.97826 0.00063 0.00047 0.00024 0.00071 1.97897 A59 1.88250 -0.00001 -0.00031 -0.00008 -0.00040 1.88211 A60 1.91394 -0.00047 -0.00109 -0.00011 -0.00120 1.91274 A61 1.89844 -0.00052 -0.00029 -0.00007 -0.00036 1.89808 A62 1.92507 0.00024 0.00124 0.00000 0.00124 1.92631 A63 1.86141 0.00009 -0.00007 0.00000 -0.00007 1.86134 A64 1.95575 0.00041 0.00103 0.00034 0.00138 1.95713 A65 1.91980 -0.00027 -0.00165 0.00021 -0.00144 1.91836 A66 1.92294 -0.00013 0.00089 -0.00089 0.00000 1.92294 A67 1.91060 0.00018 -0.00062 0.00000 -0.00062 1.90998 A68 1.88751 -0.00022 0.00091 0.00038 0.00130 1.88881 A69 1.86473 0.00001 -0.00062 -0.00006 -0.00067 1.86406 A70 1.95076 -0.00028 0.00012 0.00030 0.00043 1.95119 A71 1.91494 0.00019 0.00036 0.00029 0.00065 1.91559 A72 1.90033 -0.00004 -0.00046 -0.00050 -0.00096 1.89937 A73 1.93341 0.00029 0.00032 0.00031 0.00062 1.93403 A74 1.90814 -0.00011 -0.00040 -0.00031 -0.00071 1.90743 A75 1.85343 -0.00004 0.00003 -0.00012 -0.00009 1.85334 A76 1.93340 0.00017 0.00125 -0.00035 0.00089 1.93429 A77 1.90361 0.00012 0.00041 0.00007 0.00048 1.90409 A78 1.97146 0.00001 -0.00146 0.00085 -0.00062 1.97084 A79 1.88932 -0.00020 -0.00115 0.00004 -0.00111 1.88821 A80 1.89985 0.00006 0.00105 -0.00007 0.00099 1.90083 A81 1.86330 -0.00018 -0.00018 -0.00057 -0.00074 1.86256 A82 1.98904 0.00041 0.00005 0.00114 0.00119 1.99023 A83 1.91843 -0.00009 0.00032 -0.00049 -0.00017 1.91826 A84 1.91594 -0.00006 -0.00080 0.00029 -0.00051 1.91544 A85 1.87716 -0.00015 0.00029 -0.00050 -0.00022 1.87695 A86 1.87738 -0.00014 0.00004 -0.00016 -0.00012 1.87726 A87 1.88245 0.00000 0.00012 -0.00035 -0.00023 1.88222 A88 1.91065 0.00000 -0.00100 0.00041 -0.00059 1.91006 A89 1.98029 -0.00036 -0.00034 -0.00079 -0.00113 1.97916 A90 1.92030 0.00013 0.00076 0.00013 0.00089 1.92119 A91 1.88469 0.00009 -0.00002 -0.00006 -0.00008 1.88461 A92 1.87439 0.00001 -0.00012 0.00040 0.00028 1.87467 A93 1.89027 0.00015 0.00073 -0.00004 0.00069 1.89096 A94 1.79201 0.00002 0.00049 0.00098 0.00146 1.79348 A95 1.92291 0.00003 0.00190 -0.00125 0.00065 1.92355 A96 1.98695 -0.00014 -0.00308 0.00073 -0.00234 1.98461 A97 1.93585 -0.00002 0.00132 -0.00035 0.00098 1.93683 A98 1.97748 0.00016 -0.00036 0.00037 0.00003 1.97750 A99 1.85045 -0.00004 -0.00012 -0.00053 -0.00065 1.84980 A100 1.65874 0.00055 0.00077 -0.00015 0.00067 1.65941 A101 1.73100 0.00042 0.00063 0.00039 0.00112 1.73212 A102 1.87422 -0.00013 -0.00198 0.00059 -0.00136 1.87286 A103 1.92298 0.00005 0.00086 0.00013 0.00098 1.92396 A104 1.87194 0.00018 0.00115 0.00011 0.00125 1.87319 A105 1.94664 0.00002 -0.00042 0.00006 -0.00036 1.94628 A106 1.94825 -0.00006 0.00048 -0.00058 -0.00012 1.94813 A107 1.89836 -0.00005 -0.00003 -0.00028 -0.00031 1.89805 A108 1.90202 -0.00012 -0.00178 0.00061 -0.00110 1.90092 A109 1.87669 0.00034 0.00099 0.00127 0.00223 1.87892 A110 1.90006 0.00001 0.00201 -0.00115 0.00085 1.90091 A111 1.94604 -0.00017 0.00079 -0.00073 0.00005 1.94609 A112 1.93254 0.00000 -0.00106 0.00000 -0.00109 1.93145 A113 1.90512 -0.00005 -0.00085 0.00002 -0.00082 1.90431 D1 0.83433 -0.00055 0.00220 -0.00592 -0.00373 0.83060 D2 -1.32470 0.00000 0.00395 -0.00406 -0.00011 -1.32481 D3 2.88839 -0.00005 0.00289 -0.00349 -0.00060 2.88779 D4 -1.19994 -0.00070 0.00340 -0.01016 -0.00676 -1.20670 D5 2.92422 -0.00015 0.00516 -0.00830 -0.00314 2.92108 D6 0.85412 -0.00019 0.00409 -0.00773 -0.00363 0.85049 D7 2.97839 -0.00055 0.00384 -0.00901 -0.00517 2.97322 D8 0.81937 0.00001 0.00560 -0.00715 -0.00155 0.81782 D9 -1.25073 -0.00004 0.00454 -0.00658 -0.00204 -1.25277 D10 1.89851 0.00009 0.00285 0.00385 0.00669 1.90520 D11 -0.89306 0.00041 0.00057 0.00706 0.00763 -0.88543 D12 -2.38998 0.00039 0.00399 0.00693 0.01092 -2.37906 D13 1.10163 0.00070 0.00171 0.01015 0.01186 1.11349 D14 -0.21681 0.00021 0.00281 0.00586 0.00867 -0.20814 D15 -3.00838 0.00053 0.00053 0.00907 0.00961 -2.99878 D16 0.96317 0.00006 0.00136 -0.00162 -0.00025 0.96292 D17 -1.14525 0.00003 0.00072 -0.00139 -0.00066 -1.14592 D18 3.07006 0.00012 0.00087 -0.00083 0.00004 3.07009 D19 -0.86913 -0.00007 0.00121 -0.00582 -0.00461 -0.87374 D20 -2.97755 -0.00010 0.00057 -0.00559 -0.00502 -2.98258 D21 1.23775 -0.00001 0.00072 -0.00504 -0.00433 1.23343 D22 -3.13468 -0.00005 0.00096 -0.00335 -0.00239 -3.13707 D23 1.04008 -0.00008 0.00032 -0.00312 -0.00280 1.03728 D24 -1.02779 0.00002 0.00046 -0.00257 -0.00211 -1.02990 D25 1.16578 -0.00001 -0.00456 0.00025 -0.00431 1.16146 D26 -0.94076 0.00011 -0.00359 0.00055 -0.00303 -0.94380 D27 -3.06144 0.00008 -0.00486 0.00106 -0.00380 -3.06524 D28 3.09069 -0.00009 -0.00375 -0.00053 -0.00428 3.08641 D29 0.98415 0.00003 -0.00277 -0.00023 -0.00300 0.98115 D30 -1.13653 -0.00001 -0.00404 0.00028 -0.00376 -1.14030 D31 -0.96857 -0.00012 -0.00531 0.00030 -0.00501 -0.97358 D32 -3.07511 0.00000 -0.00434 0.00060 -0.00374 -3.07884 D33 1.08740 -0.00003 -0.00561 0.00111 -0.00450 1.08290 D34 -0.51060 0.00023 -0.00401 0.00259 -0.00142 -0.51202 D35 -2.63660 0.00016 -0.00562 0.00371 -0.00191 -2.63850 D36 1.58007 0.00019 -0.00541 0.00442 -0.00099 1.57908 D37 1.66142 0.00020 -0.00412 -0.00082 -0.00494 1.65648 D38 -0.46459 0.00013 -0.00572 0.00030 -0.00542 -0.47000 D39 -2.53110 0.00016 -0.00552 0.00102 -0.00450 -2.53561 D40 -2.56422 -0.00005 -0.00428 0.00027 -0.00401 -2.56823 D41 1.59296 -0.00011 -0.00589 0.00140 -0.00449 1.58847 D42 -0.47355 -0.00008 -0.00568 0.00211 -0.00358 -0.47713 D43 0.65289 0.00000 0.00215 -0.00330 -0.00115 0.65174 D44 -1.42019 -0.00014 0.00040 -0.00424 -0.00384 -1.42402 D45 2.85827 -0.00014 0.00049 -0.00505 -0.00455 2.85372 D46 -1.40433 0.00002 0.00347 -0.00268 0.00078 -1.40355 D47 2.80577 -0.00012 0.00172 -0.00362 -0.00191 2.80387 D48 0.80105 -0.00012 0.00181 -0.00443 -0.00262 0.79842 D49 2.77127 0.00003 0.00317 -0.00378 -0.00062 2.77066 D50 0.69820 -0.00010 0.00142 -0.00473 -0.00331 0.69489 D51 -1.30653 -0.00010 0.00151 -0.00554 -0.00402 -1.31056 D52 -2.67369 -0.00008 -0.00323 0.00349 0.00025 -2.67344 D53 0.30509 -0.00002 -0.00234 0.00291 0.00057 0.30566 D54 0.04551 -0.00015 -0.00002 0.00003 0.00000 0.04551 D55 3.02429 -0.00008 0.00087 -0.00055 0.00032 3.02461 D56 0.60148 -0.00026 -0.00330 -0.00532 -0.00862 0.59285 D57 -1.46141 -0.00026 -0.00596 -0.00488 -0.01083 -1.47224 D58 2.74589 -0.00014 -0.00510 -0.00380 -0.00890 2.73698 D59 -2.17876 -0.00024 -0.00642 -0.00130 -0.00773 -2.18650 D60 2.04154 -0.00023 -0.00908 -0.00086 -0.00995 2.03159 D61 -0.03435 -0.00011 -0.00822 0.00022 -0.00801 -0.04237 D62 -0.03777 -0.00002 0.00433 0.00149 0.00582 -0.03195 D63 2.01596 0.00001 0.00742 0.00041 0.00783 2.02379 D64 -2.18854 0.00006 0.00796 -0.00026 0.00770 -2.18084 D65 2.08084 0.00002 0.00611 0.00031 0.00642 2.08726 D66 -2.14862 0.00006 0.00920 -0.00077 0.00843 -2.14019 D67 -0.06993 0.00010 0.00974 -0.00144 0.00830 -0.06163 D68 -2.11962 -0.00001 0.00645 -0.00058 0.00587 -2.11375 D69 -0.06589 0.00003 0.00954 -0.00166 0.00788 -0.05801 D70 2.01280 0.00007 0.01008 -0.00233 0.00775 2.02055 D71 1.85126 -0.00005 -0.00949 -0.00016 -0.00963 1.84162 D72 -2.35799 0.00008 -0.01044 0.00157 -0.00886 -2.36685 D73 -0.31592 -0.00008 -0.01165 0.00088 -0.01077 -0.32669 D74 -1.13212 -0.00013 -0.01037 0.00040 -0.00997 -1.14209 D75 0.94183 0.00001 -0.01132 0.00212 -0.00920 0.93263 D76 2.98390 -0.00015 -0.01253 0.00143 -0.01111 2.97279 D77 1.66206 -0.00041 -0.00392 0.00466 0.00074 1.66280 D78 -1.72117 -0.00054 -0.00874 0.00384 -0.00489 -1.72606 D79 -2.51114 -0.00005 -0.00165 0.00567 0.00403 -2.50711 D80 0.38882 -0.00018 -0.00646 0.00485 -0.00161 0.38721 D81 -0.53384 -0.00003 -0.00144 0.00620 0.00476 -0.52908 D82 2.36612 -0.00017 -0.00625 0.00538 -0.00087 2.36525 D83 -0.87016 0.00034 0.00695 -0.00030 0.00666 -0.86350 D84 -3.06032 0.00010 0.00660 0.00016 0.00675 -3.05358 D85 1.18374 0.00022 0.00706 0.00014 0.00721 1.19095 D86 -2.96752 0.00017 0.00709 -0.00114 0.00595 -2.96157 D87 1.12550 -0.00008 0.00673 -0.00068 0.00604 1.13154 D88 -0.91362 0.00004 0.00720 -0.00070 0.00650 -0.90712 D89 1.30489 0.00011 0.00803 -0.00151 0.00652 1.31141 D90 -0.88528 -0.00013 0.00767 -0.00105 0.00661 -0.87866 D91 -2.92440 -0.00001 0.00814 -0.00107 0.00707 -2.91732 D92 1.03896 -0.00006 -0.00350 0.00006 -0.00344 1.03552 D93 -1.21325 0.00035 -0.00367 0.00188 -0.00178 -1.21503 D94 2.95396 0.00006 -0.00346 0.00077 -0.00269 2.95127 D95 -3.08781 -0.00059 -0.00423 -0.00254 -0.00678 -3.09459 D96 0.94317 -0.00018 -0.00440 -0.00072 -0.00512 0.93805 D97 -1.17281 -0.00047 -0.00419 -0.00183 -0.00603 -1.17883 D98 -1.01891 -0.00009 -0.00428 -0.00039 -0.00467 -1.02358 D99 3.01207 0.00032 -0.00445 0.00144 -0.00301 3.00906 D100 0.89609 0.00003 -0.00424 0.00032 -0.00392 0.89217 D101 1.29435 -0.00013 0.00261 -0.00221 0.00040 1.29475 D102 -0.81671 0.00009 0.00539 -0.00122 0.00419 -0.81253 D103 -2.83837 0.00017 0.00375 -0.00050 0.00324 -2.83513 D104 -0.90886 0.00032 0.00162 0.00069 0.00231 -0.90655 D105 -3.01993 0.00054 0.00440 0.00168 0.00609 -3.01383 D106 1.24160 0.00062 0.00276 0.00240 0.00515 1.24675 D107 -2.96220 -0.00014 0.00224 -0.00185 0.00039 -2.96181 D108 1.20992 0.00008 0.00503 -0.00086 0.00417 1.21410 D109 -0.81174 0.00016 0.00338 -0.00014 0.00322 -0.80851 D110 -2.41811 0.00007 -0.00104 -0.00377 -0.00482 -2.42293 D111 -0.22763 -0.00048 0.00052 -0.00540 -0.00489 -0.23253 D112 1.79689 -0.00067 -0.00166 -0.00663 -0.00829 1.78860 D113 0.96065 0.00027 0.00358 -0.00284 0.00073 0.96139 D114 -3.13206 -0.00029 0.00513 -0.00447 0.00067 -3.13139 D115 -1.10754 -0.00048 0.00296 -0.00569 -0.00273 -1.11027 D116 -0.96685 0.00020 0.00453 0.00072 0.00525 -0.96160 D117 -3.09641 -0.00013 0.00577 0.00034 0.00612 -3.09029 D118 1.13553 0.00010 0.00699 0.00082 0.00781 1.14333 D119 3.13815 0.00028 0.00398 0.00072 0.00469 -3.14034 D120 1.00859 -0.00004 0.00522 0.00035 0.00556 1.01415 D121 -1.04266 0.00018 0.00644 0.00082 0.00726 -1.03540 D122 1.19853 0.00082 0.00550 0.00314 0.00864 1.20716 D123 -0.93103 0.00049 0.00674 0.00276 0.00951 -0.92153 D124 -2.98228 0.00072 0.00796 0.00324 0.01120 -2.97108 D125 -0.87005 -0.00021 0.00779 0.01199 0.01978 -0.85027 D126 -2.94782 -0.00014 0.00818 0.01211 0.02030 -2.92752 D127 1.26648 0.00000 0.00904 0.01225 0.02129 1.28777 D128 1.14425 0.00032 0.00767 0.01435 0.02203 1.16628 D129 -0.93352 0.00040 0.00806 0.01448 0.02255 -0.91097 D130 -3.00240 0.00053 0.00892 0.01461 0.02353 -2.97887 D131 -3.00682 -0.00010 0.00623 0.01190 0.01813 -2.98869 D132 1.19860 -0.00003 0.00662 0.01203 0.01865 1.21725 D133 -0.87028 0.00011 0.00748 0.01216 0.01964 -0.85065 D134 0.91081 -0.00013 0.00216 -0.00082 0.00134 0.91215 D135 -1.19206 0.00013 0.00245 -0.00083 0.00162 -1.19044 D136 3.07051 0.00028 0.00329 -0.00073 0.00256 3.07307 D137 3.02713 -0.00038 0.00035 -0.00116 -0.00082 3.02631 D138 0.92426 -0.00012 0.00064 -0.00117 -0.00054 0.92372 D139 -1.09636 0.00003 0.00148 -0.00107 0.00040 -1.09596 D140 -1.25314 -0.00093 -0.00148 -0.00276 -0.00424 -1.25737 D141 2.92718 -0.00067 -0.00119 -0.00277 -0.00395 2.92322 D142 0.90656 -0.00052 -0.00035 -0.00267 -0.00302 0.90354 D143 -2.70158 -0.00078 0.00247 -0.00778 -0.00532 -2.70690 D144 1.45480 0.00011 0.00477 -0.00650 -0.00173 1.45307 D145 -0.60736 0.00015 0.00658 -0.00665 -0.00006 -0.60743 D146 2.31084 0.00015 -0.00955 0.00988 0.00032 2.31116 D147 -1.81550 -0.00017 -0.00860 0.01037 0.00177 -1.81373 D148 0.23646 -0.00019 -0.01115 0.00940 -0.00176 0.23470 D149 -0.94353 -0.00035 -0.00233 -0.00075 -0.00308 -0.94660 D150 1.20831 -0.00004 -0.00158 0.00006 -0.00152 1.20679 D151 -3.05330 -0.00001 -0.00160 -0.00021 -0.00181 -3.05511 D152 1.15029 -0.00032 -0.00263 -0.00074 -0.00337 1.14692 D153 -2.98106 -0.00001 -0.00188 0.00006 -0.00182 -2.98288 D154 -0.95947 0.00002 -0.00190 -0.00021 -0.00211 -0.96158 D155 -3.09713 -0.00038 -0.00219 -0.00078 -0.00296 -3.10009 D156 -0.94529 -0.00007 -0.00144 0.00003 -0.00141 -0.94670 D157 1.07629 -0.00003 -0.00146 -0.00024 -0.00170 1.07459 D158 0.97208 0.00020 -0.00171 0.00103 -0.00068 0.97140 D159 -1.16926 -0.00005 -0.00249 0.00023 -0.00227 -1.17152 D160 3.07730 -0.00010 -0.00248 0.00038 -0.00209 3.07521 D161 3.10689 0.00026 -0.00355 0.00152 -0.00202 3.10487 D162 0.96555 0.00001 -0.00433 0.00072 -0.00361 0.96195 D163 -1.07108 -0.00004 -0.00431 0.00088 -0.00343 -1.07451 D164 -1.15074 0.00025 -0.00411 0.00167 -0.00244 -1.15318 D165 2.99110 0.00000 -0.00489 0.00087 -0.00402 2.98708 D166 0.95447 -0.00005 -0.00487 0.00102 -0.00385 0.95062 D167 0.87773 0.00006 0.00142 0.00120 0.00264 0.88037 D168 -1.24560 0.00009 0.00265 0.00069 0.00334 -1.24226 D169 2.97402 0.00003 0.00153 0.00089 0.00244 2.97646 D170 0.32521 0.00006 0.01263 -0.00948 0.00314 0.32835 D171 2.43706 -0.00001 0.01314 -0.00926 0.00388 2.44094 D172 -1.78427 0.00014 0.01378 -0.00914 0.00461 -1.77966 D173 -0.79191 0.00017 -0.00932 0.00606 -0.00327 -0.79519 D174 -2.86079 -0.00008 -0.00989 0.00455 -0.00535 -2.86614 D175 1.29755 0.00010 -0.00861 0.00503 -0.00359 1.29396 D176 1.31655 0.00015 -0.00979 0.00663 -0.00316 1.31339 D177 -0.75233 -0.00009 -0.01035 0.00512 -0.00524 -0.75757 D178 -2.87717 0.00009 -0.00907 0.00560 -0.00347 -2.88064 D179 -2.83899 0.00006 -0.00978 0.00590 -0.00389 -2.84288 D180 1.37531 -0.00019 -0.01035 0.00439 -0.00597 1.36934 D181 -0.74953 -0.00001 -0.00907 0.00486 -0.00420 -0.75373 Item Value Threshold Converged? Maximum Force 0.001282 0.000450 NO RMS Force 0.000320 0.000300 NO Maximum Displacement 0.057000 0.001800 NO RMS Displacement 0.010891 0.001200 NO Predicted change in Energy=-9.975294D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774230 -0.636914 -0.440068 2 6 0 3.644969 0.680222 0.411404 3 6 0 2.465520 -1.255412 0.053564 4 6 0 3.279779 0.148586 1.824815 5 6 0 1.369072 -1.390273 -0.705255 6 6 0 2.611094 1.716235 -0.148366 7 6 0 -0.045398 -1.439818 -0.213092 8 6 0 -0.850592 -0.112311 -0.489356 9 6 0 1.276198 1.280528 -0.796117 10 6 0 -0.083794 1.195548 -0.032585 11 6 0 -2.260398 -0.240204 0.181193 12 6 0 -2.151665 -0.093566 1.716607 13 6 0 -0.011096 1.263677 1.505046 14 6 0 -1.401752 1.169752 2.155777 15 8 0 1.212984 1.237120 -2.019981 16 1 0 4.603516 1.211943 0.438648 17 1 0 1.477819 -1.318849 -1.783457 18 1 0 -0.577200 -2.245732 -0.729969 19 1 0 -0.076062 -1.681092 0.850349 20 1 0 -0.989612 -0.036025 -1.570778 21 6 0 -0.750500 2.509102 -0.545253 22 1 0 -1.618986 -0.970912 2.100722 23 1 0 -3.151361 -0.115736 2.158715 24 1 0 0.473980 2.195698 1.814696 25 1 0 0.599795 0.448589 1.888454 26 1 0 -2.001036 2.055741 1.922447 27 1 0 -1.291009 1.154249 3.245649 28 6 0 5.022589 -1.438571 0.003236 29 1 0 5.046597 -1.670047 1.069603 30 1 0 5.931281 -0.874354 -0.232632 31 1 0 5.065765 -2.387202 -0.541746 32 6 0 3.905262 -0.410630 -1.951416 33 1 0 4.858439 0.085738 -2.164482 34 1 0 3.107704 0.201168 -2.367379 35 1 0 3.911822 -1.372351 -2.476577 36 6 0 2.508026 -1.180458 1.567592 37 1 0 3.103464 2.278892 -0.945988 38 1 0 2.392721 2.426091 0.657483 39 1 0 3.056687 -2.037422 1.973748 40 1 0 1.523910 -1.205057 2.035408 41 1 0 2.682944 0.871718 2.384867 42 1 0 4.186002 -0.028666 2.409989 43 16 0 -3.010814 -1.906086 -0.227058 44 16 0 -3.490115 1.026619 -0.513315 45 6 0 -4.740890 -1.362421 -0.006810 46 6 0 -4.922826 -0.089953 -0.821613 47 1 0 -4.952307 -1.193899 1.052313 48 1 0 -5.384318 -2.168685 -0.369735 49 1 0 -5.830342 0.446594 -0.529960 50 1 0 -4.970099 -0.318917 -1.888584 51 1 0 -0.964882 2.444123 -1.611813 52 1 0 -0.061863 3.347060 -0.385059 53 1 0 -1.669339 2.753134 -0.014943 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4993588 0.1481479 0.1415597 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7695079305 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.6881024230 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000463 0.000132 0.000664 Ang= -0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 1.92D-15 for 2415 8. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 1.49D-15 for 2109 1662. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88239661 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000131442 -0.000059098 0.000090116 2 6 -0.000182375 -0.000338267 -0.000106245 3 6 0.000229538 0.000219456 -0.000203486 4 6 0.000097373 0.000216853 -0.000156340 5 6 -0.000071350 -0.000104659 0.000150699 6 6 0.000101452 0.000269944 -0.000024863 7 6 0.000072163 -0.000062405 -0.000046144 8 6 -0.000048099 -0.000031862 0.000121427 9 6 -0.000251304 -0.000052051 -0.000023676 10 6 0.000080433 0.000002446 0.000162195 11 6 0.000085545 0.000165456 -0.000233274 12 6 0.000050447 0.000032603 0.000021026 13 6 -0.000070411 0.000048660 -0.000116109 14 6 0.000024091 -0.000045705 0.000065259 15 8 -0.000055063 0.000077646 -0.000052676 16 1 -0.000062791 0.000008494 -0.000028542 17 1 -0.000027314 0.000057080 -0.000008597 18 1 -0.000040933 0.000014350 0.000002897 19 1 -0.000087158 0.000009640 0.000047956 20 1 0.000014101 -0.000024547 0.000024374 21 6 -0.000098748 -0.000200338 -0.000032400 22 1 0.000083516 0.000053314 -0.000029557 23 1 0.000045406 0.000051207 0.000052971 24 1 0.000031794 -0.000001125 -0.000070219 25 1 0.000065180 -0.000027935 0.000124187 26 1 -0.000009207 -0.000022626 -0.000040244 27 1 0.000009862 -0.000003718 0.000027326 28 6 -0.000144671 0.000064360 -0.000011433 29 1 -0.000002410 0.000049366 0.000018872 30 1 -0.000003248 0.000037021 -0.000002855 31 1 -0.000011969 0.000025084 0.000018702 32 6 -0.000052164 -0.000035782 0.000000412 33 1 -0.000001623 -0.000005907 -0.000018924 34 1 0.000035675 -0.000030754 0.000028437 35 1 -0.000020544 -0.000009163 0.000036577 36 6 -0.000125393 -0.000232451 0.000148185 37 1 0.000005637 -0.000020322 -0.000054068 38 1 0.000020459 -0.000084222 0.000011328 39 1 -0.000054742 0.000063118 0.000067892 40 1 0.000018631 -0.000022350 -0.000026838 41 1 0.000098039 0.000126480 -0.000006612 42 1 0.000001857 -0.000020798 -0.000060865 43 16 -0.000024105 0.000029919 0.000018350 44 16 0.000094250 -0.000148587 0.000246911 45 6 -0.000101225 -0.000142861 0.000199364 46 6 0.000184061 -0.000012831 0.000027342 47 1 -0.000029577 0.000040642 -0.000036175 48 1 0.000017169 0.000062368 -0.000028222 49 1 -0.000112924 0.000007165 -0.000042752 50 1 0.000000479 -0.000024891 -0.000040881 51 1 0.000126587 -0.000134234 0.000066062 52 1 0.000028701 -0.000040666 -0.000179220 53 1 -0.000064541 0.000207478 -0.000097653 ------------------------------------------------------------------- Cartesian Forces: Max 0.000338267 RMS 0.000095677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280092 RMS 0.000072977 Search for a local minimum. Step number 11 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 11 DE= -8.81D-05 DEPred=-9.98D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 8.4090D-02 2.7895D-01 Trust test= 8.83D-01 RLast= 9.30D-02 DXMaxT set to 8.41D-02 ITU= 1 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00228 0.00271 0.00297 0.00336 0.00445 Eigenvalues --- 0.00474 0.00592 0.00672 0.00856 0.00947 Eigenvalues --- 0.01266 0.01392 0.01697 0.01859 0.02024 Eigenvalues --- 0.02263 0.02499 0.02718 0.02997 0.03577 Eigenvalues --- 0.03731 0.03993 0.04072 0.04134 0.04167 Eigenvalues --- 0.04273 0.04330 0.04375 0.04656 0.04777 Eigenvalues --- 0.04799 0.04889 0.05008 0.05020 0.05140 Eigenvalues --- 0.05206 0.05239 0.05325 0.05435 0.05525 Eigenvalues --- 0.05597 0.05645 0.05656 0.05760 0.05818 Eigenvalues --- 0.05904 0.06058 0.06242 0.06416 0.06601 Eigenvalues --- 0.06723 0.07092 0.07146 0.07525 0.07708 Eigenvalues --- 0.08046 0.08106 0.08238 0.08258 0.08339 Eigenvalues --- 0.08431 0.08839 0.09394 0.09513 0.09758 Eigenvalues --- 0.10027 0.10165 0.10619 0.10706 0.10980 Eigenvalues --- 0.11069 0.11125 0.11783 0.12161 0.12410 Eigenvalues --- 0.12764 0.14483 0.14928 0.15640 0.15757 Eigenvalues --- 0.15932 0.15948 0.15996 0.16000 0.16003 Eigenvalues --- 0.16007 0.16017 0.16210 0.16773 0.17204 Eigenvalues --- 0.18374 0.19943 0.20333 0.20453 0.20898 Eigenvalues --- 0.21397 0.21658 0.23176 0.23803 0.24339 Eigenvalues --- 0.24584 0.24952 0.25223 0.25913 0.26219 Eigenvalues --- 0.26406 0.26620 0.26736 0.27322 0.27453 Eigenvalues --- 0.27666 0.28446 0.28682 0.28925 0.29135 Eigenvalues --- 0.30021 0.30125 0.30857 0.31402 0.32087 Eigenvalues --- 0.33091 0.33499 0.33602 0.33817 0.33849 Eigenvalues --- 0.33865 0.33890 0.33980 0.33999 0.34028 Eigenvalues --- 0.34039 0.34048 0.34060 0.34064 0.34076 Eigenvalues --- 0.34096 0.34156 0.34172 0.34240 0.34292 Eigenvalues --- 0.34299 0.34321 0.34359 0.34449 0.34507 Eigenvalues --- 0.34634 0.34904 0.35043 0.35432 0.36220 Eigenvalues --- 0.39333 0.54333 0.85825 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.01700944D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83580 0.09559 0.06861 Iteration 1 RMS(Cart)= 0.00473972 RMS(Int)= 0.00000940 Iteration 2 RMS(Cart)= 0.00001365 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97388 -0.00008 -0.00008 -0.00040 -0.00047 2.97340 R2 2.89007 0.00000 -0.00016 0.00015 -0.00001 2.89006 R3 2.92607 0.00006 -0.00005 0.00039 0.00035 2.92642 R4 2.89846 0.00009 0.00011 -0.00009 0.00002 2.89849 R5 2.93591 0.00018 0.00001 0.00107 0.00108 2.93699 R6 2.96124 0.00004 0.00036 -0.00054 -0.00018 2.96107 R7 2.07206 -0.00006 -0.00002 -0.00009 -0.00011 2.07195 R8 2.53265 -0.00021 0.00002 -0.00050 -0.00048 2.53217 R9 2.86573 -0.00011 0.00001 -0.00054 -0.00053 2.86520 R10 2.94465 -0.00001 0.00000 0.00005 0.00005 2.94471 R11 2.06386 0.00014 0.00000 0.00040 0.00040 2.06426 R12 2.06585 -0.00006 0.00000 -0.00012 -0.00012 2.06573 R13 2.83169 -0.00006 0.00011 -0.00012 -0.00001 2.83168 R14 2.05229 -0.00003 0.00002 -0.00017 -0.00015 2.05213 R15 2.92228 -0.00008 0.00013 -0.00053 -0.00040 2.92189 R16 2.06596 0.00001 -0.00003 0.00022 0.00019 2.06615 R17 2.07093 -0.00003 -0.00002 -0.00018 -0.00020 2.07073 R18 2.98010 -0.00002 -0.00010 0.00017 0.00007 2.98017 R19 2.06964 0.00003 0.00000 0.00009 0.00009 2.06973 R20 2.06150 0.00002 -0.00002 0.00028 0.00026 2.06176 R21 2.99217 -0.00017 -0.00019 0.00070 0.00051 2.99268 R22 2.96003 0.00001 -0.00005 0.00064 0.00060 2.96063 R23 2.06544 0.00000 -0.00001 0.00005 0.00004 2.06549 R24 2.95171 -0.00018 -0.00005 -0.00091 -0.00096 2.95075 R25 2.31730 -0.00003 -0.00003 -0.00004 -0.00006 2.31724 R26 2.91179 0.00002 0.00005 0.00007 0.00012 2.91192 R27 2.94746 0.00017 0.00006 0.00048 0.00054 2.94800 R28 2.92195 0.00016 0.00005 0.00009 0.00015 2.92210 R29 3.53785 -0.00003 0.00035 0.00011 0.00045 3.53831 R30 3.58520 -0.00014 0.00000 -0.00077 -0.00078 3.58442 R31 2.89764 -0.00007 -0.00004 -0.00014 -0.00018 2.89747 R32 2.07098 -0.00006 -0.00002 -0.00006 -0.00008 2.07090 R33 2.06607 0.00001 0.00000 0.00008 0.00008 2.06615 R34 2.90686 -0.00009 -0.00007 -0.00011 -0.00018 2.90668 R35 2.06996 -0.00001 0.00002 -0.00006 -0.00003 2.06992 R36 2.05673 0.00005 -0.00007 0.00039 0.00032 2.05705 R37 2.06885 0.00000 0.00000 0.00010 0.00010 2.06895 R38 2.07037 0.00002 0.00000 0.00008 0.00008 2.07045 R39 2.05948 0.00001 0.00000 -0.00002 -0.00003 2.05946 R40 2.07186 -0.00006 -0.00002 -0.00011 -0.00013 2.07174 R41 2.05715 0.00021 0.00004 0.00045 0.00049 2.05764 R42 2.06257 0.00004 0.00004 0.00000 0.00004 2.06261 R43 2.06983 -0.00002 0.00000 -0.00005 -0.00005 2.06978 R44 2.06903 0.00000 -0.00001 0.00001 0.00000 2.06903 R45 2.07037 0.00000 0.00002 -0.00003 -0.00001 2.07036 R46 2.05574 0.00001 -0.00006 0.00018 0.00011 2.05585 R47 2.07073 0.00000 -0.00002 0.00005 0.00003 2.07077 R48 2.07042 0.00010 0.00001 0.00028 0.00028 2.07070 R49 2.05966 -0.00001 -0.00003 0.00002 -0.00001 2.05965 R50 3.45218 -0.00012 -0.00002 -0.00062 -0.00064 3.45154 R51 3.48163 0.00004 -0.00026 -0.00030 -0.00056 3.48108 R52 2.87597 0.00013 0.00002 0.00014 0.00016 2.87613 R53 2.06563 0.00001 0.00002 0.00007 0.00009 2.06572 R54 2.06644 0.00001 0.00001 0.00006 0.00007 2.06651 R55 2.06710 -0.00002 0.00002 -0.00002 0.00000 2.06710 R56 2.06412 0.00004 0.00003 0.00015 0.00017 2.06429 A1 1.66449 -0.00001 -0.00030 0.00012 -0.00018 1.66431 A2 1.92265 0.00010 -0.00015 0.00141 0.00126 1.92391 A3 2.00059 -0.00008 0.00025 -0.00094 -0.00069 1.99989 A4 1.96938 -0.00012 -0.00050 -0.00073 -0.00124 1.96815 A5 2.03847 0.00010 0.00055 0.00038 0.00092 2.03940 A6 1.86462 0.00002 0.00009 -0.00014 -0.00006 1.86456 A7 1.79788 0.00002 -0.00035 0.00092 0.00057 1.79845 A8 1.99793 0.00008 0.00059 -0.00065 -0.00006 1.99786 A9 1.92571 -0.00005 -0.00011 0.00012 0.00001 1.92572 A10 1.97810 -0.00009 0.00012 -0.00143 -0.00131 1.97679 A11 1.92711 0.00003 -0.00012 0.00037 0.00025 1.92736 A12 1.83904 0.00002 -0.00015 0.00068 0.00054 1.83958 A13 2.16280 0.00011 0.00059 0.00037 0.00096 2.16376 A14 1.85279 0.00002 -0.00041 0.00031 -0.00010 1.85269 A15 2.20580 -0.00012 0.00004 -0.00039 -0.00035 2.20545 A16 1.83185 -0.00007 -0.00014 -0.00004 -0.00018 1.83167 A17 1.94809 0.00008 0.00020 0.00101 0.00121 1.94929 A18 1.92581 -0.00001 -0.00022 -0.00047 -0.00069 1.92513 A19 1.95921 0.00007 0.00018 0.00036 0.00054 1.95975 A20 1.93974 -0.00005 -0.00013 -0.00035 -0.00048 1.93926 A21 1.86071 -0.00002 0.00010 -0.00051 -0.00041 1.86030 A22 2.20138 -0.00028 -0.00005 -0.00133 -0.00138 2.20000 A23 2.06414 0.00017 0.00002 0.00090 0.00092 2.06506 A24 2.00730 0.00011 0.00005 0.00035 0.00040 2.00770 A25 2.13280 -0.00014 0.00043 -0.00152 -0.00109 2.13171 A26 1.87941 0.00004 -0.00015 0.00088 0.00073 1.88015 A27 1.87239 0.00007 -0.00015 0.00036 0.00022 1.87260 A28 1.80100 0.00006 -0.00020 0.00030 0.00010 1.80110 A29 1.89495 0.00001 0.00001 0.00062 0.00063 1.89558 A30 1.86802 -0.00004 0.00001 -0.00061 -0.00061 1.86741 A31 1.97860 -0.00009 0.00009 0.00079 0.00088 1.97948 A32 1.90464 0.00003 0.00000 -0.00046 -0.00046 1.90418 A33 1.93267 -0.00003 0.00007 -0.00074 -0.00067 1.93200 A34 1.86381 0.00005 -0.00030 0.00024 -0.00005 1.86375 A35 1.92048 0.00008 0.00009 0.00064 0.00073 1.92121 A36 1.85841 -0.00004 0.00002 -0.00053 -0.00051 1.85790 A37 1.97960 0.00015 0.00043 0.00151 0.00193 1.98153 A38 1.89212 0.00009 0.00024 0.00034 0.00058 1.89270 A39 1.87237 -0.00008 -0.00014 -0.00061 -0.00075 1.87162 A40 1.96039 -0.00018 -0.00031 0.00013 -0.00018 1.96021 A41 1.86437 -0.00004 -0.00018 -0.00113 -0.00131 1.86306 A42 1.89102 0.00006 -0.00005 -0.00039 -0.00044 1.89058 A43 2.16780 -0.00027 0.00023 -0.00118 -0.00095 2.16685 A44 2.06295 0.00026 -0.00001 0.00076 0.00075 2.06370 A45 2.02757 0.00001 -0.00022 0.00033 0.00011 2.02769 A46 1.90242 -0.00007 -0.00032 0.00004 -0.00028 1.90214 A47 1.92543 0.00013 0.00029 0.00102 0.00131 1.92674 A48 1.97555 -0.00016 -0.00039 -0.00087 -0.00126 1.97430 A49 2.03121 -0.00003 0.00025 -0.00102 -0.00076 2.03045 A50 1.73725 0.00013 0.00022 0.00047 0.00069 1.73794 A51 1.88697 0.00000 -0.00010 0.00020 0.00010 1.88707 A52 1.93270 0.00014 0.00014 -0.00040 -0.00026 1.93244 A53 1.91778 -0.00014 -0.00009 -0.00028 -0.00037 1.91742 A54 1.95212 -0.00015 -0.00012 -0.00046 -0.00057 1.95155 A55 1.90616 0.00005 0.00003 0.00032 0.00035 1.90652 A56 1.92385 -0.00004 -0.00020 -0.00009 -0.00028 1.92357 A57 1.82816 0.00014 0.00024 0.00098 0.00123 1.82938 A58 1.97897 -0.00015 -0.00002 -0.00046 -0.00049 1.97848 A59 1.88211 0.00004 0.00000 0.00072 0.00072 1.88282 A60 1.91274 0.00013 -0.00002 0.00042 0.00040 1.91315 A61 1.89808 0.00006 0.00000 -0.00002 -0.00002 1.89806 A62 1.92631 -0.00004 0.00004 -0.00034 -0.00029 1.92602 A63 1.86134 -0.00004 0.00000 -0.00030 -0.00030 1.86104 A64 1.95713 -0.00003 -0.00002 0.00148 0.00146 1.95859 A65 1.91836 0.00002 -0.00009 -0.00072 -0.00081 1.91756 A66 1.92294 0.00001 0.00018 0.00010 0.00028 1.92321 A67 1.90998 -0.00005 -0.00002 -0.00104 -0.00106 1.90892 A68 1.88881 0.00008 -0.00003 0.00075 0.00071 1.88953 A69 1.86406 -0.00002 -0.00001 -0.00066 -0.00068 1.86338 A70 1.95119 0.00009 -0.00005 0.00053 0.00048 1.95167 A71 1.91559 -0.00008 -0.00004 -0.00029 -0.00033 1.91526 A72 1.89937 0.00001 0.00007 -0.00004 0.00003 1.89940 A73 1.93403 -0.00004 -0.00004 0.00008 0.00005 1.93408 A74 1.90743 -0.00001 0.00004 -0.00032 -0.00028 1.90714 A75 1.85334 0.00003 0.00002 0.00001 0.00003 1.85336 A76 1.93429 0.00013 0.00010 0.00078 0.00088 1.93517 A77 1.90409 0.00024 0.00000 0.00142 0.00142 1.90551 A78 1.97084 -0.00023 -0.00019 -0.00098 -0.00117 1.96968 A79 1.88821 -0.00019 -0.00004 -0.00136 -0.00140 1.88681 A80 1.90083 0.00006 0.00005 0.00038 0.00042 1.90126 A81 1.86256 0.00000 0.00009 -0.00032 -0.00023 1.86233 A82 1.99023 -0.00001 -0.00018 0.00037 0.00019 1.99042 A83 1.91826 0.00000 0.00009 0.00006 0.00015 1.91841 A84 1.91544 0.00002 -0.00007 0.00002 -0.00005 1.91539 A85 1.87695 0.00000 0.00009 -0.00028 -0.00019 1.87676 A86 1.87726 -0.00001 0.00003 -0.00021 -0.00018 1.87708 A87 1.88222 0.00000 0.00006 0.00000 0.00006 1.88228 A88 1.91006 0.00001 -0.00010 -0.00012 -0.00022 1.90984 A89 1.97916 0.00002 0.00012 -0.00022 -0.00011 1.97906 A90 1.92119 0.00002 0.00000 0.00055 0.00056 1.92175 A91 1.88461 -0.00004 0.00001 -0.00055 -0.00054 1.88407 A92 1.87467 -0.00002 -0.00007 0.00007 0.00000 1.87467 A93 1.89096 0.00001 0.00003 0.00027 0.00030 1.89126 A94 1.79348 0.00003 -0.00014 -0.00009 -0.00024 1.79324 A95 1.92355 0.00003 0.00027 0.00069 0.00096 1.92452 A96 1.98461 -0.00005 -0.00022 -0.00091 -0.00114 1.98347 A97 1.93683 0.00003 0.00010 0.00086 0.00096 1.93778 A98 1.97750 -0.00003 -0.00007 -0.00035 -0.00043 1.97707 A99 1.84980 0.00000 0.00008 -0.00011 -0.00003 1.84977 A100 1.65941 -0.00007 0.00004 0.00063 0.00067 1.66009 A101 1.73212 -0.00009 -0.00006 -0.00002 -0.00007 1.73205 A102 1.87286 0.00003 -0.00017 0.00051 0.00035 1.87321 A103 1.92396 0.00001 0.00001 0.00029 0.00029 1.92426 A104 1.87319 0.00000 0.00002 0.00062 0.00064 1.87383 A105 1.94628 -0.00001 -0.00002 -0.00013 -0.00015 1.94613 A106 1.94813 0.00000 0.00011 -0.00044 -0.00033 1.94780 A107 1.89805 -0.00003 0.00004 -0.00078 -0.00074 1.89731 A108 1.90092 0.00002 -0.00017 0.00013 -0.00003 1.90089 A109 1.87892 0.00007 -0.00017 0.00148 0.00130 1.88023 A110 1.90091 -0.00002 0.00026 -0.00006 0.00019 1.90110 A111 1.94609 -0.00005 0.00015 -0.00063 -0.00048 1.94561 A112 1.93145 0.00000 -0.00003 -0.00011 -0.00014 1.93131 A113 1.90431 -0.00002 -0.00003 -0.00075 -0.00078 1.90352 D1 0.83060 -0.00003 0.00105 -0.00231 -0.00126 0.82933 D2 -1.32481 0.00002 0.00080 -0.00080 0.00000 -1.32481 D3 2.88779 -0.00002 0.00067 -0.00133 -0.00066 2.88713 D4 -1.20670 0.00008 0.00178 -0.00196 -0.00018 -1.20688 D5 2.92108 0.00013 0.00154 -0.00045 0.00108 2.92216 D6 0.85049 0.00009 0.00141 -0.00098 0.00042 0.85092 D7 2.97322 0.00004 0.00161 -0.00218 -0.00057 2.97266 D8 0.81782 0.00010 0.00136 -0.00067 0.00069 0.81851 D9 -1.25277 0.00005 0.00123 -0.00120 0.00003 -1.25273 D10 1.90520 -0.00005 -0.00054 0.00063 0.00010 1.90530 D11 -0.88543 -0.00006 -0.00114 -0.00006 -0.00120 -0.88663 D12 -2.37906 0.00001 -0.00100 0.00206 0.00106 -2.37800 D13 1.11349 0.00001 -0.00161 0.00137 -0.00024 1.11326 D14 -0.20814 0.00001 -0.00087 0.00152 0.00066 -0.20749 D15 -2.99878 0.00001 -0.00147 0.00083 -0.00064 -2.99942 D16 0.96292 0.00001 0.00031 0.00086 0.00117 0.96409 D17 -1.14592 0.00001 0.00025 0.00092 0.00117 -1.14474 D18 3.07009 0.00000 0.00017 0.00087 0.00103 3.07113 D19 -0.87374 0.00003 0.00100 0.00033 0.00132 -0.87242 D20 -2.98258 0.00004 0.00094 0.00039 0.00132 -2.98125 D21 1.23343 0.00002 0.00085 0.00033 0.00119 1.23461 D22 -3.13707 -0.00002 0.00058 0.00049 0.00107 -3.13600 D23 1.03728 -0.00002 0.00052 0.00055 0.00107 1.03835 D24 -1.02990 -0.00003 0.00044 0.00050 0.00093 -1.02897 D25 1.16146 0.00002 -0.00019 -0.00044 -0.00064 1.16083 D26 -0.94380 0.00006 -0.00021 0.00049 0.00028 -0.94351 D27 -3.06524 0.00002 -0.00034 -0.00011 -0.00044 -3.06568 D28 3.08641 0.00001 -0.00004 -0.00070 -0.00074 3.08567 D29 0.98115 0.00005 -0.00006 0.00024 0.00018 0.98133 D30 -1.14030 0.00001 -0.00018 -0.00036 -0.00054 -1.14084 D31 -0.97358 -0.00006 -0.00023 -0.00153 -0.00176 -0.97534 D32 -3.07884 -0.00002 -0.00024 -0.00059 -0.00084 -3.07968 D33 1.08290 -0.00007 -0.00037 -0.00119 -0.00156 1.08133 D34 -0.51202 0.00007 -0.00056 0.00347 0.00291 -0.50911 D35 -2.63850 -0.00001 -0.00080 0.00249 0.00169 -2.63681 D36 1.57908 -0.00003 -0.00091 0.00280 0.00189 1.58097 D37 1.65648 0.00013 0.00000 0.00247 0.00247 1.65895 D38 -0.47000 0.00005 -0.00024 0.00149 0.00125 -0.46875 D39 -2.53561 0.00003 -0.00035 0.00180 0.00145 -2.53416 D40 -2.56823 0.00011 -0.00019 0.00266 0.00247 -2.56576 D41 1.58847 0.00003 -0.00043 0.00168 0.00126 1.58973 D42 -0.47713 0.00001 -0.00054 0.00199 0.00145 -0.47568 D43 0.65174 0.00008 0.00061 0.00192 0.00253 0.65427 D44 -1.42402 0.00006 0.00071 0.00179 0.00250 -1.42152 D45 2.85372 0.00006 0.00084 0.00190 0.00274 2.85646 D46 -1.40355 0.00006 0.00056 0.00224 0.00280 -1.40075 D47 2.80387 0.00005 0.00065 0.00212 0.00277 2.80664 D48 0.79842 0.00004 0.00079 0.00222 0.00301 0.80143 D49 2.77066 0.00007 0.00073 0.00216 0.00288 2.77354 D50 0.69489 0.00006 0.00082 0.00204 0.00286 0.69775 D51 -1.31056 0.00005 0.00096 0.00214 0.00309 -1.30746 D52 -2.67344 -0.00002 -0.00068 0.00006 -0.00062 -2.67406 D53 0.30566 -0.00005 -0.00056 -0.00052 -0.00108 0.30458 D54 0.04551 0.00002 0.00000 0.00108 0.00108 0.04658 D55 3.02461 0.00000 0.00012 0.00050 0.00062 3.02522 D56 0.59285 0.00009 0.00076 0.00219 0.00296 0.59581 D57 -1.47224 0.00003 0.00060 0.00093 0.00154 -1.47070 D58 2.73698 0.00004 0.00045 0.00119 0.00165 2.73863 D59 -2.18650 0.00003 0.00000 0.00127 0.00127 -2.18522 D60 2.03159 -0.00003 -0.00016 0.00001 -0.00015 2.03144 D61 -0.04237 -0.00002 -0.00031 0.00027 -0.00004 -0.04240 D62 -0.03195 -0.00010 -0.00010 -0.00345 -0.00355 -0.03550 D63 2.02379 -0.00004 0.00018 -0.00230 -0.00212 2.02167 D64 -2.18084 -0.00004 0.00031 -0.00208 -0.00177 -2.18261 D65 2.08726 -0.00002 0.00015 -0.00204 -0.00189 2.08537 D66 -2.14019 0.00004 0.00043 -0.00090 -0.00046 -2.14065 D67 -0.06163 0.00005 0.00056 -0.00067 -0.00011 -0.06174 D68 -2.11375 -0.00002 0.00031 -0.00269 -0.00238 -2.11612 D69 -0.05801 0.00004 0.00059 -0.00154 -0.00095 -0.05896 D70 2.02055 0.00004 0.00072 -0.00132 -0.00060 2.01995 D71 1.84162 -0.00004 -0.00029 -0.00296 -0.00325 1.83837 D72 -2.36685 -0.00002 -0.00061 -0.00247 -0.00307 -2.36992 D73 -0.32669 -0.00006 -0.00053 -0.00382 -0.00435 -0.33104 D74 -1.14209 -0.00002 -0.00041 -0.00244 -0.00285 -1.14494 D75 0.93263 0.00000 -0.00073 -0.00195 -0.00267 0.92995 D76 2.97279 -0.00004 -0.00065 -0.00330 -0.00396 2.96883 D77 1.66280 0.00006 -0.00090 0.00153 0.00063 1.66343 D78 -1.72606 0.00003 -0.00092 0.00115 0.00023 -1.72583 D79 -2.50711 0.00007 -0.00099 0.00199 0.00100 -2.50611 D80 0.38721 0.00004 -0.00101 0.00161 0.00060 0.38781 D81 -0.52908 0.00005 -0.00107 0.00169 0.00062 -0.52846 D82 2.36525 0.00003 -0.00109 0.00131 0.00021 2.36546 D83 -0.86350 0.00002 0.00028 0.00437 0.00465 -0.85886 D84 -3.05358 0.00008 0.00020 0.00285 0.00304 -3.05053 D85 1.19095 0.00001 0.00021 0.00345 0.00366 1.19461 D86 -2.96157 0.00000 0.00042 0.00430 0.00472 -2.95684 D87 1.13154 0.00006 0.00034 0.00278 0.00312 1.13466 D88 -0.90712 -0.00001 0.00036 0.00339 0.00374 -0.90338 D89 1.31141 -0.00003 0.00052 0.00447 0.00499 1.31640 D90 -0.87866 0.00003 0.00043 0.00296 0.00339 -0.87528 D91 -2.91732 -0.00003 0.00045 0.00356 0.00400 -2.91332 D92 1.03552 -0.00008 -0.00013 -0.00502 -0.00515 1.03037 D93 -1.21503 -0.00007 -0.00043 -0.00449 -0.00493 -1.21996 D94 2.95127 -0.00004 -0.00024 -0.00489 -0.00513 2.94614 D95 -3.09459 0.00001 0.00028 -0.00329 -0.00301 -3.09760 D96 0.93805 0.00002 -0.00003 -0.00276 -0.00279 0.93526 D97 -1.17883 0.00005 0.00016 -0.00316 -0.00299 -1.18183 D98 -1.02358 -0.00004 -0.00008 -0.00440 -0.00448 -1.02806 D99 3.00906 -0.00003 -0.00038 -0.00387 -0.00426 3.00480 D100 0.89217 -0.00001 -0.00019 -0.00427 -0.00447 0.88771 D101 1.29475 0.00007 0.00045 0.00146 0.00191 1.29666 D102 -0.81253 0.00001 0.00038 0.00150 0.00188 -0.81065 D103 -2.83513 0.00001 0.00021 0.00073 0.00094 -2.83420 D104 -0.90655 -0.00007 -0.00006 -0.00085 -0.00090 -0.90746 D105 -3.01383 -0.00012 -0.00013 -0.00081 -0.00094 -3.01477 D106 1.24675 -0.00012 -0.00030 -0.00158 -0.00188 1.24487 D107 -2.96181 0.00005 0.00038 0.00072 0.00110 -2.96072 D108 1.21410 -0.00001 0.00031 0.00075 0.00106 1.21516 D109 -0.80851 -0.00001 0.00014 -0.00001 0.00012 -0.80839 D110 -2.42293 -0.00004 0.00059 -0.00104 -0.00045 -2.42338 D111 -0.23253 0.00004 0.00090 -0.00040 0.00050 -0.23202 D112 1.78860 0.00010 0.00103 -0.00030 0.00073 1.78933 D113 0.96139 -0.00005 0.00059 -0.00073 -0.00014 0.96125 D114 -3.13139 0.00003 0.00091 -0.00009 0.00081 -3.13058 D115 -1.11027 0.00010 0.00103 0.00001 0.00104 -1.10922 D116 -0.96160 -0.00003 0.00003 0.00451 0.00454 -0.95706 D117 -3.09029 0.00005 0.00014 0.00533 0.00547 -3.08483 D118 1.14333 0.00006 0.00010 0.00652 0.00661 1.14995 D119 -3.14034 -0.00001 0.00002 0.00438 0.00439 -3.13595 D120 1.01415 0.00007 0.00012 0.00520 0.00532 1.01948 D121 -1.03540 0.00008 0.00008 0.00639 0.00647 -1.02893 D122 1.20716 -0.00015 -0.00033 0.00422 0.00389 1.21105 D123 -0.92153 -0.00007 -0.00023 0.00504 0.00482 -0.91671 D124 -2.97108 -0.00006 -0.00027 0.00623 0.00596 -2.96512 D125 -0.85027 -0.00001 -0.00171 -0.00794 -0.00965 -0.85992 D126 -2.92752 0.00000 -0.00172 -0.00764 -0.00935 -2.93687 D127 1.28777 0.00000 -0.00171 -0.00758 -0.00929 1.27848 D128 1.16628 -0.00008 -0.00210 -0.00798 -0.01008 1.15620 D129 -0.91097 -0.00007 -0.00211 -0.00767 -0.00978 -0.92075 D130 -2.97887 -0.00008 -0.00210 -0.00761 -0.00972 -2.98859 D131 -2.98869 -0.00006 -0.00175 -0.00881 -0.01056 -2.99924 D132 1.21725 -0.00005 -0.00175 -0.00851 -0.01026 1.20699 D133 -0.85065 -0.00006 -0.00175 -0.00845 -0.01020 -0.86084 D134 0.91215 0.00003 0.00021 0.00254 0.00274 0.91489 D135 -1.19044 0.00002 0.00022 0.00235 0.00257 -1.18787 D136 3.07307 -0.00003 0.00023 0.00209 0.00232 3.07538 D137 3.02631 -0.00002 0.00020 0.00215 0.00235 3.02867 D138 0.92372 -0.00004 0.00021 0.00196 0.00218 0.92590 D139 -1.09596 -0.00008 0.00023 0.00170 0.00192 -1.09403 D140 -1.25737 0.00015 0.00040 0.00346 0.00386 -1.25351 D141 2.92322 0.00014 0.00041 0.00328 0.00369 2.92692 D142 0.90354 0.00009 0.00043 0.00301 0.00344 0.90698 D143 -2.70690 0.00013 0.00136 0.00362 0.00498 -2.70192 D144 1.45307 0.00002 0.00123 0.00408 0.00531 1.45838 D145 -0.60743 -0.00004 0.00131 0.00350 0.00481 -0.60261 D146 2.31116 -0.00013 -0.00194 -0.00356 -0.00550 2.30566 D147 -1.81373 -0.00008 -0.00199 -0.00446 -0.00646 -1.82019 D148 0.23470 0.00003 -0.00192 -0.00359 -0.00550 0.22919 D149 -0.94660 0.00006 0.00004 -0.00063 -0.00059 -0.94719 D150 1.20679 0.00002 -0.00006 -0.00037 -0.00043 1.20636 D151 -3.05511 0.00002 -0.00002 -0.00054 -0.00056 -3.05567 D152 1.14692 0.00007 0.00003 -0.00004 0.00000 1.14692 D153 -2.98288 0.00002 -0.00007 0.00023 0.00016 -2.98272 D154 -0.96158 0.00002 -0.00003 0.00006 0.00003 -0.96156 D155 -3.10009 0.00003 0.00005 -0.00059 -0.00054 -3.10063 D156 -0.94670 -0.00001 -0.00005 -0.00033 -0.00038 -0.94708 D157 1.07459 -0.00002 -0.00001 -0.00050 -0.00051 1.07408 D158 0.97140 -0.00004 -0.00023 -0.00285 -0.00308 0.96832 D159 -1.17152 0.00003 -0.00012 -0.00291 -0.00303 -1.17455 D160 3.07521 0.00002 -0.00015 -0.00278 -0.00292 3.07229 D161 3.10487 -0.00008 -0.00037 -0.00350 -0.00387 3.10100 D162 0.96195 -0.00001 -0.00026 -0.00356 -0.00382 0.95812 D163 -1.07451 -0.00001 -0.00029 -0.00342 -0.00371 -1.07822 D164 -1.15318 -0.00009 -0.00041 -0.00444 -0.00485 -1.15804 D165 2.98708 -0.00002 -0.00031 -0.00450 -0.00480 2.98227 D166 0.95062 -0.00002 -0.00033 -0.00436 -0.00469 0.94593 D167 0.88037 -0.00005 -0.00015 -0.00247 -0.00262 0.87775 D168 -1.24226 -0.00006 -0.00003 -0.00280 -0.00283 -1.24508 D169 2.97646 -0.00003 -0.00010 -0.00238 -0.00248 2.97398 D170 0.32835 -0.00005 0.00198 0.00225 0.00422 0.33257 D171 2.44094 -0.00006 0.00196 0.00244 0.00440 2.44534 D172 -1.77966 -0.00005 0.00197 0.00234 0.00430 -1.77535 D173 -0.79519 0.00001 -0.00130 -0.00009 -0.00140 -0.79659 D174 -2.86614 -0.00005 -0.00108 -0.00162 -0.00270 -2.86884 D175 1.29396 0.00000 -0.00111 -0.00016 -0.00127 1.29269 D176 1.31339 0.00004 -0.00142 0.00051 -0.00091 1.31249 D177 -0.75757 -0.00002 -0.00119 -0.00102 -0.00221 -0.75977 D178 -2.88064 0.00003 -0.00122 0.00045 -0.00078 -2.88142 D179 -2.84288 -0.00001 -0.00129 -0.00091 -0.00220 -2.84508 D180 1.36934 -0.00007 -0.00107 -0.00243 -0.00350 1.36585 D181 -0.75373 -0.00002 -0.00110 -0.00097 -0.00207 -0.75580 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.020130 0.001800 NO RMS Displacement 0.004742 0.001200 NO Predicted change in Energy=-1.073042D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774399 -0.635903 -0.437992 2 6 0 3.642226 0.680094 0.414329 3 6 0 2.464217 -1.254945 0.051012 4 6 0 3.270664 0.147626 1.826391 5 6 0 1.369730 -1.389740 -0.710199 6 6 0 2.609968 1.716385 -0.147639 7 6 0 -0.045100 -1.440629 -0.219227 8 6 0 -0.850630 -0.112162 -0.490055 9 6 0 1.276330 1.279614 -0.796761 10 6 0 -0.083798 1.196365 -0.034322 11 6 0 -2.259496 -0.240816 0.183058 12 6 0 -2.147608 -0.095405 1.718441 13 6 0 -0.011107 1.268143 1.503208 14 6 0 -1.400188 1.169695 2.156408 15 8 0 1.214122 1.234285 -2.020573 16 1 0 4.600697 1.211603 0.445723 17 1 0 1.479721 -1.316781 -1.788091 18 1 0 -0.576469 -2.244449 -0.739897 19 1 0 -0.075944 -1.687378 0.843091 20 1 0 -0.992148 -0.033876 -1.571031 21 6 0 -0.751298 2.508559 -0.550299 22 1 0 -1.611808 -0.971403 2.101173 23 1 0 -3.146098 -0.120355 2.163221 24 1 0 0.469162 2.203601 1.809911 25 1 0 0.605196 0.457788 1.888459 26 1 0 -2.002663 2.053979 1.924594 27 1 0 -1.287092 1.154177 3.246082 28 6 0 5.020377 -1.440031 0.008168 29 1 0 5.040041 -1.674609 1.073967 30 1 0 5.930596 -0.876123 -0.222374 31 1 0 5.064778 -2.387223 -0.539210 32 6 0 3.911062 -0.406903 -1.948444 33 1 0 4.864835 0.090312 -2.156781 34 1 0 3.115185 0.206021 -2.366124 35 1 0 3.919961 -1.367415 -2.475817 36 6 0 2.502958 -1.182981 1.565004 37 1 0 3.103307 2.278681 -0.945057 38 1 0 2.390905 2.427091 0.657130 39 1 0 3.051570 -2.039859 1.971811 40 1 0 1.517227 -1.209880 2.029265 41 1 0 2.670344 0.869400 2.384876 42 1 0 4.174612 -0.028501 2.415289 43 16 0 -3.010014 -1.906793 -0.225714 44 16 0 -3.489096 1.027677 -0.507472 45 6 0 -4.740392 -1.362970 -0.011111 46 6 0 -4.919371 -0.089085 -0.824510 47 1 0 -4.956064 -1.196119 1.047467 48 1 0 -5.383327 -2.168159 -0.377391 49 1 0 -5.829406 0.445274 -0.536713 50 1 0 -4.961583 -0.316338 -1.892153 51 1 0 -0.956276 2.445845 -1.618828 52 1 0 -0.068442 3.349797 -0.383162 53 1 0 -1.675693 2.747015 -0.026618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992078 0.1482546 0.1416457 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.0427199770 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.9613177989 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000144 0.000179 -0.000014 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2904. Iteration 1 A*A^-1 deviation from orthogonality is 2.01D-15 for 2665 1382. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2904. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2106 1663. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240029 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000044982 0.000010591 0.000071851 2 6 -0.000034876 0.000011369 -0.000074717 3 6 0.000001980 0.000017097 0.000077495 4 6 -0.000046590 -0.000005161 0.000192592 5 6 -0.000070330 -0.000015252 -0.000042738 6 6 0.000070509 -0.000045629 0.000015485 7 6 -0.000014402 0.000090704 -0.000013895 8 6 -0.000006594 -0.000107031 -0.000026303 9 6 0.000026937 -0.000043917 -0.000059295 10 6 0.000027873 0.000052983 0.000008748 11 6 0.000022018 0.000097772 0.000024743 12 6 0.000067062 0.000031124 -0.000031182 13 6 -0.000116164 0.000055224 -0.000019223 14 6 0.000038545 -0.000079070 0.000011731 15 8 0.000011974 -0.000075019 0.000002448 16 1 -0.000016145 0.000017399 -0.000005762 17 1 -0.000018865 0.000004694 0.000025290 18 1 0.000022951 0.000037819 -0.000048499 19 1 0.000029650 -0.000010437 -0.000041663 20 1 -0.000026822 0.000000781 0.000020266 21 6 -0.000017299 0.000096099 -0.000040655 22 1 0.000011909 -0.000006342 -0.000026345 23 1 0.000013839 0.000011042 -0.000015468 24 1 0.000034845 -0.000022085 -0.000007208 25 1 0.000045207 0.000014323 -0.000117640 26 1 0.000010998 -0.000087840 -0.000032590 27 1 0.000027373 -0.000022373 0.000000707 28 6 0.000023295 0.000056608 0.000016036 29 1 0.000035328 0.000045369 0.000005727 30 1 0.000001923 0.000002936 0.000003492 31 1 0.000001625 0.000020704 -0.000002870 32 6 -0.000006070 -0.000036364 -0.000064510 33 1 -0.000021282 -0.000010551 0.000017193 34 1 -0.000038862 0.000009901 0.000002891 35 1 0.000001310 0.000031767 0.000021282 36 6 0.000058652 -0.000010883 -0.000018897 37 1 -0.000050337 -0.000003464 -0.000013561 38 1 0.000005028 -0.000001688 -0.000002974 39 1 0.000062778 -0.000007268 0.000008278 40 1 0.000043533 0.000034388 -0.000005232 41 1 -0.000032571 -0.000081952 0.000026228 42 1 -0.000008184 -0.000004559 0.000020273 43 16 0.000035432 -0.000067914 0.000031326 44 16 -0.000062963 -0.000027596 -0.000035360 45 6 -0.000007710 0.000040387 0.000080562 46 6 -0.000020349 -0.000038078 -0.000061439 47 1 0.000020992 0.000014708 0.000006567 48 1 -0.000016164 0.000000763 0.000014159 49 1 0.000001310 0.000011279 0.000032220 50 1 0.000001960 -0.000005520 0.000006674 51 1 -0.000060707 0.000015298 -0.000035299 52 1 -0.000027513 -0.000031494 0.000051313 53 1 0.000008946 0.000014359 0.000047748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000192592 RMS 0.000042267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000230800 RMS 0.000043420 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 11 12 DE= -3.68D-06 DEPred=-1.07D-05 R= 3.43D-01 Trust test= 3.43D-01 RLast= 4.78D-02 DXMaxT set to 8.41D-02 ITU= 0 1 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00228 0.00273 0.00298 0.00333 0.00456 Eigenvalues --- 0.00554 0.00659 0.00707 0.00874 0.00946 Eigenvalues --- 0.01254 0.01371 0.01705 0.01855 0.02047 Eigenvalues --- 0.02286 0.02546 0.02714 0.03046 0.03569 Eigenvalues --- 0.03725 0.03985 0.04072 0.04135 0.04192 Eigenvalues --- 0.04261 0.04336 0.04429 0.04639 0.04773 Eigenvalues --- 0.04803 0.04891 0.05006 0.05028 0.05139 Eigenvalues --- 0.05199 0.05247 0.05326 0.05469 0.05539 Eigenvalues --- 0.05595 0.05644 0.05654 0.05759 0.05823 Eigenvalues --- 0.05890 0.06051 0.06244 0.06447 0.06565 Eigenvalues --- 0.06745 0.07086 0.07121 0.07497 0.07707 Eigenvalues --- 0.08092 0.08111 0.08244 0.08269 0.08326 Eigenvalues --- 0.08443 0.08817 0.09445 0.09530 0.09754 Eigenvalues --- 0.10044 0.10236 0.10615 0.10687 0.10980 Eigenvalues --- 0.11063 0.11107 0.11802 0.12126 0.12417 Eigenvalues --- 0.12748 0.14526 0.15077 0.15707 0.15745 Eigenvalues --- 0.15931 0.15950 0.15992 0.16000 0.16005 Eigenvalues --- 0.16006 0.16030 0.16171 0.16826 0.17190 Eigenvalues --- 0.18313 0.19920 0.20332 0.20401 0.20832 Eigenvalues --- 0.21391 0.21665 0.23149 0.23807 0.24385 Eigenvalues --- 0.24647 0.24966 0.25144 0.25833 0.26136 Eigenvalues --- 0.26424 0.26700 0.26730 0.27342 0.27457 Eigenvalues --- 0.27709 0.28474 0.28647 0.28916 0.29237 Eigenvalues --- 0.30022 0.30119 0.30893 0.31432 0.32086 Eigenvalues --- 0.33474 0.33540 0.33601 0.33809 0.33853 Eigenvalues --- 0.33865 0.33889 0.33979 0.33999 0.34031 Eigenvalues --- 0.34039 0.34047 0.34058 0.34063 0.34076 Eigenvalues --- 0.34095 0.34156 0.34175 0.34240 0.34290 Eigenvalues --- 0.34298 0.34318 0.34357 0.34480 0.34604 Eigenvalues --- 0.34685 0.34859 0.35054 0.35403 0.36209 Eigenvalues --- 0.40862 0.54561 0.85800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.74273044D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.60646 0.34568 0.02787 0.01999 Iteration 1 RMS(Cart)= 0.00290684 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000447 RMS(Int)= 0.00000061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97340 -0.00004 0.00016 -0.00022 -0.00006 2.97334 R2 2.89006 -0.00001 -0.00004 0.00010 0.00006 2.89011 R3 2.92642 -0.00004 -0.00015 0.00013 -0.00002 2.92640 R4 2.89849 0.00005 0.00002 0.00010 0.00012 2.89861 R5 2.93699 -0.00003 -0.00042 0.00036 -0.00006 2.93693 R6 2.96107 0.00012 0.00017 0.00007 0.00025 2.96131 R7 2.07195 -0.00002 0.00004 -0.00010 -0.00007 2.07188 R8 2.53217 0.00012 0.00019 -0.00016 0.00003 2.53221 R9 2.86520 0.00002 0.00021 -0.00009 0.00012 2.86532 R10 2.94471 -0.00006 -0.00002 -0.00003 -0.00005 2.94466 R11 2.06426 -0.00009 -0.00016 0.00008 -0.00008 2.06418 R12 2.06573 0.00002 0.00005 -0.00006 -0.00001 2.06572 R13 2.83168 0.00008 0.00004 -0.00002 0.00002 2.83170 R14 2.05213 0.00000 0.00007 -0.00009 -0.00002 2.05211 R15 2.92189 0.00012 0.00020 -0.00003 0.00016 2.92205 R16 2.06615 -0.00002 -0.00008 0.00003 -0.00005 2.06610 R17 2.07073 0.00001 0.00007 -0.00005 0.00003 2.07076 R18 2.98017 -0.00002 -0.00006 -0.00008 -0.00013 2.98004 R19 2.06973 0.00001 -0.00003 0.00006 0.00002 2.06975 R20 2.06176 -0.00004 -0.00011 0.00004 -0.00006 2.06169 R21 2.99268 0.00000 -0.00025 -0.00004 -0.00030 2.99238 R22 2.96063 -0.00005 -0.00025 0.00033 0.00008 2.96071 R23 2.06549 -0.00001 -0.00002 0.00000 -0.00002 2.06546 R24 2.95075 0.00015 0.00036 -0.00003 0.00033 2.95108 R25 2.31724 0.00005 0.00002 0.00001 0.00002 2.31726 R26 2.91192 -0.00007 -0.00003 -0.00034 -0.00037 2.91154 R27 2.94800 -0.00011 -0.00020 0.00006 -0.00013 2.94786 R28 2.92210 -0.00006 -0.00004 0.00028 0.00024 2.92234 R29 3.53831 -0.00006 -0.00008 -0.00019 -0.00026 3.53804 R30 3.58442 -0.00001 0.00030 -0.00039 -0.00009 3.58433 R31 2.89747 0.00000 0.00006 -0.00003 0.00003 2.89750 R32 2.07090 -0.00002 0.00003 -0.00009 -0.00007 2.07083 R33 2.06615 0.00002 -0.00003 0.00006 0.00003 2.06618 R34 2.90668 -0.00006 0.00005 -0.00034 -0.00029 2.90639 R35 2.06992 0.00002 0.00002 0.00001 0.00003 2.06995 R36 2.05705 -0.00010 -0.00015 0.00004 -0.00010 2.05694 R37 2.06895 0.00002 -0.00004 0.00006 0.00002 2.06897 R38 2.07045 0.00000 -0.00003 0.00004 0.00000 2.07046 R39 2.05946 0.00001 0.00001 -0.00001 0.00000 2.05945 R40 2.07174 0.00002 0.00005 -0.00004 0.00000 2.07174 R41 2.05764 0.00000 -0.00018 0.00028 0.00010 2.05774 R42 2.06261 0.00003 0.00000 0.00003 0.00002 2.06263 R43 2.06978 0.00001 0.00002 -0.00003 -0.00001 2.06978 R44 2.06903 0.00000 0.00000 0.00000 0.00000 2.06902 R45 2.07036 0.00002 0.00001 0.00002 0.00003 2.07039 R46 2.05585 -0.00001 -0.00006 0.00008 0.00002 2.05587 R47 2.07077 -0.00003 -0.00002 -0.00003 -0.00005 2.07072 R48 2.07070 -0.00004 -0.00011 0.00009 -0.00002 2.07068 R49 2.05965 0.00003 0.00000 0.00006 0.00006 2.05971 R50 3.45154 -0.00005 0.00025 -0.00042 -0.00018 3.45136 R51 3.48108 0.00000 0.00014 0.00005 0.00019 3.48127 R52 2.87613 0.00003 -0.00006 0.00024 0.00019 2.87632 R53 2.06572 0.00001 -0.00003 0.00005 0.00002 2.06574 R54 2.06651 0.00001 -0.00002 0.00004 0.00002 2.06653 R55 2.06710 -0.00001 0.00001 -0.00005 -0.00004 2.06706 R56 2.06429 0.00000 -0.00006 0.00007 0.00001 2.06430 A1 1.66431 0.00003 -0.00002 0.00004 0.00002 1.66433 A2 1.92391 -0.00007 -0.00054 0.00032 -0.00022 1.92369 A3 1.99989 0.00001 0.00035 -0.00036 -0.00001 1.99988 A4 1.96815 0.00000 0.00034 -0.00049 -0.00015 1.96800 A5 2.03940 -0.00004 -0.00020 0.00015 -0.00006 2.03934 A6 1.86456 0.00006 0.00005 0.00030 0.00035 1.86491 A7 1.79845 -0.00004 -0.00033 0.00010 -0.00022 1.79823 A8 1.99786 0.00001 0.00020 0.00032 0.00052 1.99838 A9 1.92572 0.00000 -0.00004 -0.00018 -0.00022 1.92551 A10 1.97679 0.00008 0.00055 -0.00030 0.00025 1.97704 A11 1.92736 -0.00005 -0.00013 -0.00014 -0.00028 1.92709 A12 1.83958 0.00000 -0.00025 0.00016 -0.00009 1.83949 A13 2.16376 -0.00012 -0.00021 -0.00008 -0.00029 2.16347 A14 1.85269 -0.00006 -0.00008 0.00019 0.00011 1.85280 A15 2.20545 0.00018 0.00015 0.00025 0.00040 2.20585 A16 1.83167 0.00000 0.00003 -0.00027 -0.00024 1.83143 A17 1.94929 -0.00003 -0.00042 0.00029 -0.00013 1.94916 A18 1.92513 0.00002 0.00021 -0.00003 0.00018 1.92530 A19 1.95975 -0.00001 -0.00016 0.00019 0.00003 1.95978 A20 1.93926 0.00002 0.00015 -0.00010 0.00005 1.93932 A21 1.86030 0.00001 0.00019 -0.00008 0.00012 1.86042 A22 2.20000 0.00019 0.00053 -0.00031 0.00022 2.20022 A23 2.06506 -0.00011 -0.00036 0.00016 -0.00020 2.06486 A24 2.00770 -0.00007 -0.00014 0.00005 -0.00009 2.00761 A25 2.13171 0.00005 0.00055 -0.00027 0.00029 2.13200 A26 1.88015 -0.00001 -0.00033 0.00008 -0.00025 1.87989 A27 1.87260 -0.00002 -0.00013 0.00021 0.00008 1.87268 A28 1.80110 -0.00006 -0.00010 -0.00035 -0.00045 1.80065 A29 1.89558 0.00002 -0.00024 0.00044 0.00020 1.89578 A30 1.86741 0.00002 0.00024 -0.00014 0.00010 1.86751 A31 1.97948 0.00004 -0.00032 0.00008 -0.00024 1.97924 A32 1.90418 0.00000 0.00018 0.00004 0.00022 1.90440 A33 1.93200 0.00003 0.00028 -0.00011 0.00017 1.93217 A34 1.86375 -0.00005 -0.00007 -0.00014 -0.00021 1.86355 A35 1.92121 -0.00005 -0.00026 0.00028 0.00002 1.92123 A36 1.85790 0.00001 0.00021 -0.00017 0.00004 1.85794 A37 1.98153 0.00002 -0.00064 0.00070 0.00006 1.98159 A38 1.89270 -0.00005 -0.00016 -0.00005 -0.00021 1.89249 A39 1.87162 0.00000 0.00025 -0.00032 -0.00007 1.87155 A40 1.96021 0.00000 -0.00002 0.00006 0.00004 1.96026 A41 1.86306 0.00003 0.00046 -0.00037 0.00009 1.86315 A42 1.89058 -0.00001 0.00016 -0.00007 0.00009 1.89066 A43 2.16685 0.00023 0.00044 -0.00016 0.00028 2.16713 A44 2.06370 -0.00017 -0.00030 0.00010 -0.00020 2.06350 A45 2.02769 -0.00006 -0.00011 0.00019 0.00008 2.02777 A46 1.90214 -0.00006 0.00002 0.00008 0.00009 1.90224 A47 1.92674 0.00000 -0.00043 -0.00004 -0.00047 1.92626 A48 1.97430 0.00006 0.00038 -0.00057 -0.00019 1.97411 A49 2.03045 0.00009 0.00037 0.00046 0.00084 2.03128 A50 1.73794 0.00003 -0.00021 0.00081 0.00060 1.73854 A51 1.88707 -0.00012 -0.00007 -0.00072 -0.00079 1.88628 A52 1.93244 0.00004 0.00014 0.00053 0.00067 1.93311 A53 1.91742 -0.00008 0.00012 -0.00100 -0.00088 1.91653 A54 1.95155 0.00002 0.00019 -0.00026 -0.00007 1.95147 A55 1.90652 0.00004 -0.00013 0.00028 0.00015 1.90667 A56 1.92357 -0.00003 0.00005 0.00014 0.00020 1.92376 A57 1.82938 0.00002 -0.00041 0.00029 -0.00012 1.82926 A58 1.97848 -0.00003 0.00018 0.00011 0.00029 1.97878 A59 1.88282 0.00001 -0.00028 0.00003 -0.00025 1.88257 A60 1.91315 -0.00001 -0.00016 0.00026 0.00010 1.91325 A61 1.89806 -0.00002 0.00001 -0.00015 -0.00014 1.89792 A62 1.92602 0.00005 0.00013 -0.00006 0.00007 1.92609 A63 1.86104 -0.00001 0.00012 -0.00022 -0.00011 1.86093 A64 1.95859 -0.00001 -0.00058 -0.00043 -0.00101 1.95758 A65 1.91756 -0.00003 0.00029 -0.00043 -0.00014 1.91742 A66 1.92321 0.00004 -0.00006 0.00062 0.00057 1.92378 A67 1.90892 0.00000 0.00041 -0.00055 -0.00014 1.90878 A68 1.88953 -0.00002 -0.00029 0.00075 0.00046 1.88999 A69 1.86338 0.00002 0.00026 0.00007 0.00033 1.86371 A70 1.95167 0.00000 -0.00020 0.00010 -0.00011 1.95156 A71 1.91526 0.00003 0.00012 -0.00019 -0.00007 1.91519 A72 1.89940 -0.00001 0.00001 0.00010 0.00011 1.89950 A73 1.93408 -0.00002 -0.00003 -0.00027 -0.00030 1.93378 A74 1.90714 -0.00002 0.00012 -0.00002 0.00010 1.90724 A75 1.85336 0.00002 0.00000 0.00030 0.00030 1.85366 A76 1.93517 -0.00001 -0.00032 0.00046 0.00014 1.93531 A77 1.90551 -0.00008 -0.00056 0.00047 -0.00009 1.90542 A78 1.96968 -0.00004 0.00040 -0.00084 -0.00043 1.96924 A79 1.88681 0.00006 0.00054 -0.00043 0.00011 1.88693 A80 1.90126 0.00003 -0.00015 0.00038 0.00023 1.90149 A81 1.86233 0.00004 0.00012 -0.00007 0.00005 1.86238 A82 1.99042 -0.00004 -0.00013 0.00004 -0.00008 1.99034 A83 1.91841 0.00000 -0.00003 -0.00005 -0.00008 1.91833 A84 1.91539 -0.00001 0.00000 0.00001 0.00001 1.91540 A85 1.87676 0.00001 0.00010 -0.00009 0.00001 1.87677 A86 1.87708 0.00003 0.00008 0.00003 0.00011 1.87719 A87 1.88228 0.00001 -0.00001 0.00005 0.00004 1.88232 A88 1.90984 0.00001 0.00006 0.00000 0.00006 1.90990 A89 1.97906 0.00000 0.00008 -0.00015 -0.00007 1.97899 A90 1.92175 -0.00002 -0.00022 0.00013 -0.00008 1.92166 A91 1.88407 0.00001 0.00022 -0.00019 0.00003 1.88410 A92 1.87467 0.00000 -0.00002 0.00000 -0.00002 1.87464 A93 1.89126 0.00001 -0.00011 0.00020 0.00009 1.89135 A94 1.79324 0.00003 0.00005 0.00027 0.00032 1.79356 A95 1.92452 -0.00002 -0.00030 0.00012 -0.00018 1.92433 A96 1.98347 0.00002 0.00038 -0.00021 0.00018 1.98364 A97 1.93778 -0.00004 -0.00035 -0.00007 -0.00042 1.93737 A98 1.97707 -0.00001 0.00015 -0.00012 0.00002 1.97710 A99 1.84977 0.00002 0.00004 0.00001 0.00005 1.84982 A100 1.66009 -0.00001 -0.00025 -0.00005 -0.00030 1.65979 A101 1.73205 -0.00002 0.00001 -0.00013 -0.00012 1.73193 A102 1.87321 0.00000 -0.00018 0.00023 0.00005 1.87325 A103 1.92426 0.00000 -0.00011 0.00010 -0.00001 1.92425 A104 1.87383 -0.00001 -0.00024 0.00019 -0.00005 1.87378 A105 1.94613 0.00001 0.00005 -0.00004 0.00002 1.94615 A106 1.94780 0.00000 0.00016 -0.00015 0.00001 1.94781 A107 1.89731 0.00000 0.00030 -0.00032 -0.00002 1.89730 A108 1.90089 -0.00001 -0.00004 0.00010 0.00007 1.90096 A109 1.88023 0.00000 -0.00056 0.00061 0.00005 1.88028 A110 1.90110 -0.00001 0.00000 -0.00012 -0.00013 1.90098 A111 1.94561 0.00000 0.00023 -0.00046 -0.00022 1.94539 A112 1.93131 0.00001 0.00005 0.00009 0.00014 1.93145 A113 1.90352 0.00001 0.00030 -0.00021 0.00009 1.90361 D1 0.82933 0.00007 0.00080 0.00007 0.00087 0.83020 D2 -1.32481 0.00000 0.00023 0.00017 0.00041 -1.32440 D3 2.88713 -0.00001 0.00045 -0.00012 0.00033 2.88746 D4 -1.20688 0.00008 0.00059 0.00049 0.00108 -1.20580 D5 2.92216 0.00000 0.00002 0.00060 0.00062 2.92278 D6 0.85092 0.00000 0.00024 0.00030 0.00055 0.85146 D7 2.97266 0.00004 0.00069 0.00012 0.00081 2.97346 D8 0.81851 -0.00003 0.00012 0.00022 0.00035 0.81886 D9 -1.25273 -0.00004 0.00035 -0.00008 0.00027 -1.25246 D10 1.90530 0.00003 -0.00019 0.00155 0.00136 1.90665 D11 -0.88663 -0.00001 0.00014 0.00052 0.00066 -0.88597 D12 -2.37800 -0.00003 -0.00071 0.00179 0.00108 -2.37692 D13 1.11326 -0.00008 -0.00038 0.00076 0.00038 1.11364 D14 -0.20749 0.00002 -0.00051 0.00190 0.00139 -0.20610 D15 -2.99942 -0.00003 -0.00018 0.00086 0.00069 -2.99873 D16 0.96409 -0.00001 -0.00037 -0.00040 -0.00077 0.96332 D17 -1.14474 0.00000 -0.00039 -0.00028 -0.00067 -1.14541 D18 3.07113 -0.00001 -0.00036 -0.00033 -0.00068 3.07044 D19 -0.87242 -0.00001 -0.00023 -0.00038 -0.00061 -0.87303 D20 -2.98125 0.00000 -0.00025 -0.00026 -0.00051 -2.98176 D21 1.23461 -0.00001 -0.00022 -0.00030 -0.00052 1.23409 D22 -3.13600 0.00000 -0.00025 -0.00045 -0.00070 -3.13670 D23 1.03835 0.00001 -0.00027 -0.00033 -0.00060 1.03775 D24 -1.02897 0.00000 -0.00024 -0.00037 -0.00061 -1.02958 D25 1.16083 -0.00001 0.00019 -0.00032 -0.00012 1.16071 D26 -0.94351 -0.00003 -0.00017 0.00002 -0.00015 -0.94366 D27 -3.06568 -0.00002 0.00008 -0.00024 -0.00016 -3.06584 D28 3.08567 0.00000 0.00028 -0.00042 -0.00014 3.08553 D29 0.98133 -0.00001 -0.00009 -0.00009 -0.00018 0.98116 D30 -1.14084 0.00000 0.00016 -0.00034 -0.00018 -1.14102 D31 -0.97534 0.00002 0.00063 -0.00071 -0.00009 -0.97543 D32 -3.07968 0.00001 0.00026 -0.00038 -0.00012 -3.07980 D33 1.08133 0.00002 0.00051 -0.00063 -0.00013 1.08121 D34 -0.50911 -0.00007 -0.00131 -0.00059 -0.00190 -0.51101 D35 -2.63681 -0.00004 -0.00090 -0.00081 -0.00171 -2.63852 D36 1.58097 -0.00004 -0.00101 -0.00088 -0.00189 1.57908 D37 1.65895 -0.00005 -0.00097 -0.00029 -0.00126 1.65769 D38 -0.46875 -0.00002 -0.00056 -0.00051 -0.00107 -0.46982 D39 -2.53416 -0.00001 -0.00067 -0.00058 -0.00125 -2.53541 D40 -2.56576 -0.00003 -0.00103 -0.00037 -0.00140 -2.56716 D41 1.58973 0.00000 -0.00062 -0.00059 -0.00121 1.58852 D42 -0.47568 0.00000 -0.00073 -0.00066 -0.00139 -0.47707 D43 0.65427 -0.00006 -0.00082 -0.00105 -0.00187 0.65240 D44 -1.42152 -0.00001 -0.00078 -0.00045 -0.00123 -1.42275 D45 2.85646 -0.00001 -0.00083 -0.00042 -0.00126 2.85520 D46 -1.40075 -0.00007 -0.00094 -0.00121 -0.00214 -1.40290 D47 2.80664 -0.00002 -0.00090 -0.00060 -0.00150 2.80514 D48 0.80143 -0.00002 -0.00095 -0.00058 -0.00153 0.79990 D49 2.77354 -0.00006 -0.00092 -0.00097 -0.00189 2.77165 D50 0.69775 0.00000 -0.00089 -0.00036 -0.00125 0.69650 D51 -1.30746 0.00000 -0.00094 -0.00034 -0.00128 -1.30874 D52 -2.67406 0.00002 0.00005 0.00033 0.00037 -2.67369 D53 0.30458 0.00001 0.00026 -0.00042 -0.00016 0.30442 D54 0.04658 0.00001 -0.00042 0.00154 0.00111 0.04770 D55 3.02522 0.00000 -0.00021 0.00079 0.00058 3.02581 D56 0.59581 -0.00004 -0.00094 -0.00085 -0.00179 0.59402 D57 -1.47070 0.00000 -0.00043 -0.00097 -0.00140 -1.47211 D58 2.73863 -0.00003 -0.00052 -0.00094 -0.00145 2.73718 D59 -2.18522 -0.00001 -0.00050 -0.00183 -0.00233 -2.18756 D60 2.03144 0.00003 0.00001 -0.00195 -0.00194 2.02950 D61 -0.04240 0.00000 -0.00008 -0.00191 -0.00199 -0.04439 D62 -0.03550 0.00006 0.00137 0.00082 0.00219 -0.03331 D63 2.02167 0.00004 0.00089 0.00107 0.00196 2.02363 D64 -2.18261 0.00002 0.00079 0.00096 0.00174 -2.18086 D65 2.08537 0.00002 0.00079 0.00110 0.00189 2.08726 D66 -2.14065 -0.00001 0.00031 0.00135 0.00166 -2.13899 D67 -0.06174 -0.00002 0.00021 0.00124 0.00145 -0.06030 D68 -2.11612 0.00003 0.00103 0.00107 0.00209 -2.11403 D69 -0.05896 0.00000 0.00055 0.00132 0.00187 -0.05709 D70 2.01995 -0.00001 0.00044 0.00121 0.00165 2.02160 D71 1.83837 -0.00001 0.00119 -0.00182 -0.00063 1.83775 D72 -2.36992 -0.00005 0.00103 -0.00192 -0.00088 -2.37081 D73 -0.33104 -0.00001 0.00156 -0.00216 -0.00060 -0.33165 D74 -1.14494 0.00000 0.00100 -0.00110 -0.00010 -1.14504 D75 0.92995 -0.00003 0.00084 -0.00120 -0.00036 0.92959 D76 2.96883 0.00000 0.00137 -0.00144 -0.00008 2.96876 D77 1.66343 0.00001 -0.00051 0.00052 0.00001 1.66344 D78 -1.72583 0.00002 -0.00036 0.00116 0.00080 -1.72503 D79 -2.50611 -0.00003 -0.00068 0.00014 -0.00054 -2.50665 D80 0.38781 -0.00001 -0.00053 0.00078 0.00025 0.38807 D81 -0.52846 -0.00003 -0.00055 -0.00001 -0.00056 -0.52902 D82 2.36546 -0.00001 -0.00040 0.00063 0.00023 2.36569 D83 -0.85886 -0.00006 -0.00175 -0.00004 -0.00178 -0.86064 D84 -3.05053 -0.00004 -0.00114 -0.00059 -0.00173 -3.05226 D85 1.19461 -0.00001 -0.00138 -0.00030 -0.00168 1.19293 D86 -2.95684 -0.00006 -0.00174 -0.00004 -0.00178 -2.95862 D87 1.13466 -0.00004 -0.00113 -0.00059 -0.00172 1.13294 D88 -0.90338 0.00000 -0.00137 -0.00031 -0.00168 -0.90506 D89 1.31640 -0.00002 -0.00181 0.00009 -0.00172 1.31468 D90 -0.87528 0.00000 -0.00121 -0.00046 -0.00166 -0.87694 D91 -2.91332 0.00003 -0.00145 -0.00017 -0.00162 -2.91494 D92 1.03037 0.00007 0.00199 0.00007 0.00206 1.03243 D93 -1.21996 0.00000 0.00181 -0.00056 0.00126 -1.21870 D94 2.94614 0.00011 0.00195 0.00080 0.00275 2.94889 D95 -3.09760 0.00003 0.00127 0.00060 0.00187 -3.09573 D96 0.93526 -0.00004 0.00109 -0.00003 0.00106 0.93632 D97 -1.18183 0.00007 0.00123 0.00133 0.00255 -1.17928 D98 -1.02806 0.00004 0.00174 0.00032 0.00206 -1.02601 D99 3.00480 -0.00003 0.00156 -0.00032 0.00125 3.00604 D100 0.88771 0.00008 0.00170 0.00104 0.00274 0.89045 D101 1.29666 0.00005 -0.00062 0.00250 0.00188 1.29854 D102 -0.81065 0.00003 -0.00063 0.00246 0.00184 -0.80881 D103 -2.83420 0.00006 -0.00031 0.00288 0.00257 -2.83162 D104 -0.90746 0.00006 0.00034 0.00159 0.00193 -0.90553 D105 -3.01477 0.00004 0.00033 0.00155 0.00188 -3.01289 D106 1.24487 0.00006 0.00065 0.00197 0.00262 1.24749 D107 -2.96072 0.00002 -0.00032 0.00206 0.00174 -2.95898 D108 1.21516 0.00000 -0.00033 0.00202 0.00169 1.21685 D109 -0.80839 0.00003 -0.00001 0.00244 0.00243 -0.80596 D110 -2.42338 0.00003 0.00035 0.00040 0.00075 -2.42263 D111 -0.23202 0.00005 0.00007 0.00077 0.00084 -0.23118 D112 1.78933 -0.00004 0.00001 0.00062 0.00064 1.78997 D113 0.96125 0.00003 0.00023 -0.00022 0.00001 0.96125 D114 -3.13058 0.00005 -0.00006 0.00015 0.00010 -3.13048 D115 -1.10922 -0.00004 -0.00011 0.00000 -0.00010 -1.10933 D116 -0.95706 -0.00002 -0.00178 -0.00139 -0.00317 -0.96023 D117 -3.08483 0.00000 -0.00211 -0.00009 -0.00220 -3.08703 D118 1.14995 -0.00002 -0.00257 -0.00029 -0.00287 1.14708 D119 -3.13595 -0.00001 -0.00172 -0.00183 -0.00355 -3.13950 D120 1.01948 0.00001 -0.00206 -0.00053 -0.00259 1.01688 D121 -1.02893 -0.00002 -0.00252 -0.00073 -0.00325 -1.03219 D122 1.21105 -0.00002 -0.00163 -0.00261 -0.00424 1.20681 D123 -0.91671 0.00000 -0.00196 -0.00132 -0.00328 -0.91999 D124 -2.96512 -0.00003 -0.00242 -0.00152 -0.00394 -2.96906 D125 -0.85992 0.00002 0.00330 -0.00082 0.00248 -0.85744 D126 -2.93687 0.00001 0.00318 -0.00087 0.00231 -2.93457 D127 1.27848 0.00003 0.00316 -0.00058 0.00258 1.28106 D128 1.15620 0.00000 0.00335 -0.00051 0.00285 1.15905 D129 -0.92075 -0.00002 0.00323 -0.00056 0.00268 -0.91808 D130 -2.98859 0.00001 0.00321 -0.00027 0.00295 -2.98564 D131 -2.99924 0.00006 0.00365 0.00013 0.00377 -2.99547 D132 1.20699 0.00005 0.00353 0.00007 0.00360 1.21059 D133 -0.86084 0.00008 0.00350 0.00037 0.00387 -0.85697 D134 0.91489 -0.00003 -0.00102 -0.00183 -0.00285 0.91205 D135 -1.18787 0.00000 -0.00095 -0.00173 -0.00268 -1.19055 D136 3.07538 0.00001 -0.00084 -0.00162 -0.00247 3.07292 D137 3.02867 -0.00009 -0.00087 -0.00255 -0.00342 3.02525 D138 0.92590 -0.00005 -0.00079 -0.00246 -0.00325 0.92265 D139 -1.09403 -0.00005 -0.00069 -0.00235 -0.00304 -1.09707 D140 -1.25351 -0.00006 -0.00140 -0.00196 -0.00336 -1.25687 D141 2.92692 -0.00003 -0.00133 -0.00186 -0.00320 2.92372 D142 0.90698 -0.00002 -0.00123 -0.00176 -0.00298 0.90400 D143 -2.70192 -0.00002 -0.00156 0.00062 -0.00095 -2.70287 D144 1.45838 -0.00004 -0.00173 0.00042 -0.00131 1.45707 D145 -0.60261 -0.00004 -0.00151 -0.00004 -0.00156 -0.60417 D146 2.30566 -0.00005 0.00160 -0.00087 0.00073 2.30638 D147 -1.82019 -0.00001 0.00196 -0.00028 0.00168 -1.81851 D148 0.22919 0.00003 0.00161 0.00029 0.00189 0.23109 D149 -0.94719 -0.00002 0.00024 0.00042 0.00066 -0.94653 D150 1.20636 -0.00002 0.00015 0.00001 0.00016 1.20651 D151 -3.05567 0.00001 0.00021 0.00032 0.00053 -3.05513 D152 1.14692 -0.00004 0.00001 0.00042 0.00044 1.14735 D153 -2.98272 -0.00004 -0.00008 0.00001 -0.00007 -2.98279 D154 -0.96156 -0.00001 -0.00002 0.00032 0.00030 -0.96125 D155 -3.10063 -0.00002 0.00023 0.00004 0.00026 -3.10037 D156 -0.94708 -0.00002 0.00013 -0.00038 -0.00024 -0.94732 D157 1.07408 0.00001 0.00020 -0.00007 0.00013 1.07421 D158 0.96832 0.00006 0.00115 0.00125 0.00239 0.97071 D159 -1.17455 0.00004 0.00116 0.00162 0.00277 -1.17178 D160 3.07229 0.00004 0.00111 0.00142 0.00253 3.07481 D161 3.10100 0.00002 0.00142 0.00002 0.00144 3.10244 D162 0.95812 0.00000 0.00143 0.00039 0.00182 0.95994 D163 -1.07822 0.00000 0.00138 0.00019 0.00157 -1.07665 D164 -1.15804 0.00003 0.00179 0.00022 0.00201 -1.15602 D165 2.98227 0.00001 0.00180 0.00059 0.00240 2.98467 D166 0.94593 0.00001 0.00175 0.00040 0.00215 0.94808 D167 0.87775 0.00002 0.00099 -0.00044 0.00055 0.87830 D168 -1.24508 0.00002 0.00110 -0.00060 0.00051 -1.24458 D169 2.97398 0.00002 0.00095 -0.00039 0.00056 2.97454 D170 0.33257 -0.00002 -0.00109 -0.00059 -0.00168 0.33089 D171 2.44534 -0.00003 -0.00116 -0.00072 -0.00188 2.44346 D172 -1.77535 -0.00002 -0.00112 -0.00069 -0.00181 -1.77717 D173 -0.79659 -0.00001 0.00017 0.00058 0.00075 -0.79584 D174 -2.86884 0.00001 0.00075 0.00003 0.00078 -2.86806 D175 1.29269 -0.00001 0.00018 0.00055 0.00072 1.29342 D176 1.31249 0.00000 -0.00006 0.00083 0.00078 1.31326 D177 -0.75977 0.00001 0.00052 0.00028 0.00081 -0.75896 D178 -2.88142 -0.00001 -0.00005 0.00080 0.00075 -2.88067 D179 -2.84508 0.00001 0.00049 0.00029 0.00078 -2.84431 D180 1.36585 0.00002 0.00107 -0.00026 0.00081 1.36665 D181 -0.75580 0.00000 0.00049 0.00026 0.00075 -0.75505 Item Value Threshold Converged? Maximum Force 0.000231 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.012752 0.001800 NO RMS Displacement 0.002906 0.001200 NO Predicted change in Energy=-3.814656D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.773665 -0.637501 -0.438528 2 6 0 3.643571 0.680379 0.411140 3 6 0 2.463946 -1.254841 0.053955 4 6 0 3.275349 0.150776 1.825119 5 6 0 1.368799 -1.391923 -0.705929 6 6 0 2.610592 1.716332 -0.150488 7 6 0 -0.045780 -1.440597 -0.213981 8 6 0 -0.850397 -0.112391 -0.488375 9 6 0 1.276186 1.279460 -0.798168 10 6 0 -0.083579 1.196658 -0.034674 11 6 0 -2.259927 -0.239269 0.183785 12 6 0 -2.150708 -0.088189 1.718941 13 6 0 -0.011216 1.270100 1.502594 14 6 0 -1.401349 1.176805 2.153946 15 8 0 1.213294 1.232825 -2.021908 16 1 0 4.602347 1.211443 0.439396 17 1 0 1.478104 -1.322277 -1.784097 18 1 0 -0.578174 -2.245425 -0.732062 19 1 0 -0.076325 -1.684183 0.849041 20 1 0 -0.990844 -0.036414 -1.569643 21 6 0 -0.752423 2.507968 -0.550943 22 1 0 -1.617477 -0.963896 2.105805 23 1 0 -3.150066 -0.109560 2.161991 24 1 0 0.471079 2.204897 1.808189 25 1 0 0.602471 0.458672 1.889606 26 1 0 -2.001469 2.061559 1.917798 27 1 0 -1.290048 1.164786 3.243850 28 6 0 5.019846 -1.441218 0.007764 29 1 0 5.041136 -1.672689 1.074225 30 1 0 5.930003 -0.878519 -0.225942 31 1 0 5.062678 -2.389981 -0.537009 32 6 0 3.907884 -0.411812 -1.949763 33 1 0 4.861486 0.084609 -2.160841 34 1 0 3.111475 0.200483 -2.367374 35 1 0 3.915586 -1.373489 -2.474972 36 6 0 2.504628 -1.178841 1.567763 37 1 0 3.103118 2.277588 -0.949100 38 1 0 2.392666 2.427920 0.653831 39 1 0 3.052308 -2.035600 1.976041 40 1 0 1.519463 -1.202757 2.033457 41 1 0 2.677819 0.874444 2.384069 42 1 0 4.180647 -0.026031 2.411725 43 16 0 -3.007799 -1.907383 -0.220458 44 16 0 -3.489677 1.025220 -0.513659 45 6 0 -4.738803 -1.364929 -0.008247 46 6 0 -4.919156 -0.094006 -0.826148 47 1 0 -4.954987 -1.194709 1.049699 48 1 0 -5.380624 -2.172200 -0.371920 49 1 0 -5.829550 0.440441 -0.539735 50 1 0 -4.961555 -0.324930 -1.893000 51 1 0 -0.961061 2.443374 -1.618649 52 1 0 -0.068792 3.349312 -0.387537 53 1 0 -1.674937 2.747376 -0.024275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990169 0.1482549 0.1416399 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9490693734 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.8676787425 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001064 -0.000067 -0.000037 Ang= 0.12 deg. 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. Inv3: Mode=1 IEnd= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2924. Iteration 1 A*A^-1 deviation from orthogonality is 1.56D-15 for 2181 471. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2924. Iteration 1 A^-1*A deviation from orthogonality is 1.61D-15 for 1912 1465. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240995 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000023153 0.000033928 0.000037333 2 6 -0.000023017 0.000023315 0.000007020 3 6 0.000024081 -0.000011849 0.000019759 4 6 -0.000004560 -0.000011037 -0.000000610 5 6 0.000004514 0.000016208 -0.000028097 6 6 0.000027197 -0.000043890 -0.000015671 7 6 0.000005679 0.000058128 0.000032921 8 6 -0.000015065 -0.000069514 0.000016381 9 6 -0.000050866 0.000029886 -0.000048258 10 6 -0.000012608 -0.000001234 -0.000031840 11 6 -0.000008295 0.000030302 -0.000013033 12 6 -0.000002971 -0.000014730 0.000017510 13 6 0.000056104 -0.000002442 0.000034660 14 6 -0.000011306 0.000034112 -0.000007411 15 8 -0.000006897 0.000028780 -0.000008935 16 1 0.000006954 -0.000007816 0.000000858 17 1 0.000011825 -0.000021716 0.000001803 18 1 0.000024605 0.000002565 0.000012465 19 1 0.000021938 0.000028870 -0.000012618 20 1 -0.000026279 0.000011031 -0.000006249 21 6 -0.000022398 -0.000026308 -0.000038619 22 1 0.000000928 -0.000021052 0.000013492 23 1 0.000011627 -0.000016402 -0.000016409 24 1 0.000020301 -0.000014050 0.000024362 25 1 0.000030229 0.000011325 -0.000046480 26 1 -0.000004679 0.000010330 0.000022327 27 1 0.000019852 -0.000013396 -0.000022052 28 6 0.000024468 0.000019145 0.000005943 29 1 0.000011992 0.000025835 -0.000004425 30 1 -0.000003178 -0.000000337 0.000014280 31 1 0.000002120 0.000020375 -0.000000915 32 6 -0.000009926 0.000004248 -0.000016148 33 1 -0.000023235 0.000002186 0.000016748 34 1 -0.000041203 0.000004399 0.000019515 35 1 -0.000015453 0.000016270 0.000013198 36 6 0.000007951 -0.000004320 0.000027768 37 1 -0.000024618 -0.000013920 0.000002292 38 1 -0.000010013 -0.000000618 -0.000007850 39 1 0.000026001 0.000007458 -0.000001733 40 1 0.000026712 0.000003953 0.000007686 41 1 0.000007242 -0.000029368 -0.000017293 42 1 0.000006101 -0.000010820 0.000006853 43 16 0.000032048 0.000045797 -0.000055048 44 16 -0.000002983 -0.000024629 0.000015014 45 6 -0.000007112 0.000018978 0.000045563 46 6 -0.000025612 0.000001247 -0.000049632 47 1 0.000021544 0.000003951 -0.000003031 48 1 0.000001988 0.000005423 0.000004231 49 1 0.000008016 0.000002553 0.000012387 50 1 -0.000005888 0.000002678 0.000014349 51 1 -0.000035662 -0.000018627 -0.000012111 52 1 -0.000013637 -0.000022784 0.000021908 53 1 -0.000011405 -0.000102419 -0.000004157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102419 RMS 0.000023377 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084901 RMS 0.000019473 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 11 12 13 DE= -9.66D-06 DEPred=-3.81D-06 R= 2.53D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 1.4142D-01 7.1114D-02 Trust test= 2.53D+00 RLast= 2.37D-02 DXMaxT set to 8.41D-02 ITU= 1 0 1 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00227 0.00273 0.00297 0.00333 0.00431 Eigenvalues --- 0.00557 0.00660 0.00795 0.00874 0.00950 Eigenvalues --- 0.01254 0.01526 0.01731 0.01871 0.02063 Eigenvalues --- 0.02327 0.02630 0.02754 0.03039 0.03571 Eigenvalues --- 0.03734 0.04031 0.04071 0.04137 0.04187 Eigenvalues --- 0.04332 0.04357 0.04528 0.04613 0.04802 Eigenvalues --- 0.04827 0.04892 0.05020 0.05028 0.05143 Eigenvalues --- 0.05205 0.05247 0.05327 0.05468 0.05527 Eigenvalues --- 0.05596 0.05647 0.05658 0.05750 0.05823 Eigenvalues --- 0.05903 0.06059 0.06246 0.06541 0.06686 Eigenvalues --- 0.06827 0.07095 0.07212 0.07478 0.07685 Eigenvalues --- 0.08095 0.08109 0.08242 0.08288 0.08378 Eigenvalues --- 0.08444 0.08809 0.09497 0.09560 0.09707 Eigenvalues --- 0.10029 0.10244 0.10615 0.10694 0.10979 Eigenvalues --- 0.11094 0.11104 0.11828 0.12110 0.12416 Eigenvalues --- 0.12789 0.14964 0.15295 0.15700 0.15756 Eigenvalues --- 0.15920 0.15946 0.15993 0.16002 0.16005 Eigenvalues --- 0.16026 0.16045 0.16233 0.16874 0.17428 Eigenvalues --- 0.18406 0.19893 0.20284 0.20422 0.20815 Eigenvalues --- 0.21425 0.21664 0.23054 0.23805 0.24334 Eigenvalues --- 0.24651 0.24904 0.25063 0.26075 0.26150 Eigenvalues --- 0.26616 0.26727 0.26743 0.27351 0.27454 Eigenvalues --- 0.27714 0.28496 0.28810 0.28993 0.29187 Eigenvalues --- 0.30027 0.30123 0.30838 0.31493 0.32122 Eigenvalues --- 0.33488 0.33532 0.33604 0.33818 0.33856 Eigenvalues --- 0.33861 0.33890 0.33983 0.34001 0.34032 Eigenvalues --- 0.34040 0.34052 0.34062 0.34074 0.34090 Eigenvalues --- 0.34098 0.34158 0.34182 0.34240 0.34288 Eigenvalues --- 0.34313 0.34331 0.34358 0.34477 0.34603 Eigenvalues --- 0.34681 0.34912 0.35043 0.35637 0.36289 Eigenvalues --- 0.40709 0.54614 0.85834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.69100279D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.56573 0.25255 0.15113 0.02149 0.00909 Iteration 1 RMS(Cart)= 0.00139505 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000141 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97334 -0.00004 0.00010 -0.00023 -0.00013 2.97322 R2 2.89011 -0.00001 -0.00005 0.00006 0.00001 2.89012 R3 2.92640 -0.00003 -0.00007 0.00000 -0.00006 2.92634 R4 2.89861 -0.00001 -0.00004 0.00004 0.00000 2.89861 R5 2.93693 -0.00005 -0.00018 0.00007 -0.00011 2.93682 R6 2.96131 0.00000 -0.00002 -0.00001 -0.00003 2.96128 R7 2.07188 0.00001 0.00005 -0.00004 0.00001 2.07189 R8 2.53221 0.00005 0.00008 0.00000 0.00008 2.53229 R9 2.86532 -0.00001 0.00004 -0.00005 0.00000 2.86532 R10 2.94466 -0.00004 0.00001 -0.00007 -0.00007 2.94459 R11 2.06418 -0.00002 -0.00004 0.00000 -0.00004 2.06414 R12 2.06572 0.00001 0.00003 -0.00001 0.00002 2.06573 R13 2.83170 0.00005 0.00001 0.00009 0.00010 2.83180 R14 2.05211 0.00003 0.00005 0.00001 0.00006 2.05217 R15 2.92205 0.00003 0.00002 0.00001 0.00003 2.92208 R16 2.06610 0.00000 -0.00002 0.00000 -0.00001 2.06608 R17 2.07076 0.00000 0.00003 0.00000 0.00002 2.07078 R18 2.98004 -0.00003 0.00002 -0.00013 -0.00010 2.97993 R19 2.06975 -0.00002 -0.00002 -0.00001 -0.00003 2.06971 R20 2.06169 0.00001 -0.00003 0.00002 -0.00001 2.06168 R21 2.99238 -0.00002 -0.00002 -0.00009 -0.00011 2.99227 R22 2.96071 0.00006 -0.00018 0.00021 0.00003 2.96074 R23 2.06546 0.00000 0.00000 0.00000 0.00000 2.06546 R24 2.95108 -0.00005 0.00003 -0.00012 -0.00009 2.95099 R25 2.31726 -0.00003 0.00000 0.00001 0.00001 2.31727 R26 2.91154 0.00008 0.00015 0.00009 0.00024 2.91178 R27 2.94786 -0.00002 -0.00003 -0.00004 -0.00007 2.94779 R28 2.92234 -0.00002 -0.00012 -0.00001 -0.00013 2.92220 R29 3.53804 0.00000 0.00007 -0.00026 -0.00019 3.53785 R30 3.58433 0.00000 0.00018 -0.00023 -0.00005 3.58428 R31 2.89750 -0.00001 0.00001 -0.00004 -0.00003 2.89747 R32 2.07083 0.00002 0.00004 -0.00002 0.00002 2.07085 R33 2.06618 0.00000 -0.00003 0.00003 0.00000 2.06618 R34 2.90639 0.00001 0.00015 -0.00008 0.00006 2.90646 R35 2.06995 0.00002 0.00000 0.00005 0.00005 2.07000 R36 2.05694 -0.00004 -0.00003 -0.00006 -0.00009 2.05686 R37 2.06897 -0.00003 -0.00003 -0.00003 -0.00006 2.06891 R38 2.07046 -0.00001 -0.00002 0.00000 -0.00002 2.07044 R39 2.05945 0.00001 0.00001 0.00002 0.00003 2.05948 R40 2.07174 0.00001 0.00002 0.00001 0.00003 2.07177 R41 2.05774 -0.00007 -0.00013 0.00001 -0.00012 2.05763 R42 2.06263 0.00000 -0.00001 0.00001 0.00001 2.06264 R43 2.06978 0.00001 0.00001 0.00001 0.00002 2.06980 R44 2.06902 0.00000 0.00000 0.00000 0.00000 2.06902 R45 2.07039 0.00001 -0.00001 0.00002 0.00002 2.07041 R46 2.05587 -0.00002 -0.00004 0.00001 -0.00003 2.05584 R47 2.07072 -0.00001 0.00001 -0.00003 -0.00002 2.07070 R48 2.07068 -0.00001 -0.00004 0.00001 -0.00003 2.07064 R49 2.05971 -0.00001 -0.00003 0.00003 0.00001 2.05971 R50 3.45136 -0.00002 0.00019 -0.00028 -0.00008 3.45127 R51 3.48127 0.00001 -0.00001 0.00013 0.00012 3.48139 R52 2.87632 0.00000 -0.00010 0.00015 0.00005 2.87637 R53 2.06574 0.00000 -0.00002 0.00002 0.00000 2.06574 R54 2.06653 0.00000 -0.00002 0.00002 0.00000 2.06653 R55 2.06706 0.00000 0.00002 -0.00003 -0.00001 2.06705 R56 2.06430 -0.00001 -0.00003 0.00001 -0.00002 2.06428 A1 1.66433 0.00000 -0.00003 -0.00008 -0.00012 1.66421 A2 1.92369 -0.00001 -0.00018 0.00006 -0.00012 1.92357 A3 1.99988 0.00001 0.00018 -0.00013 0.00005 1.99993 A4 1.96800 0.00001 0.00021 -0.00014 0.00007 1.96807 A5 2.03934 -0.00001 -0.00006 0.00007 0.00001 2.03935 A6 1.86491 0.00000 -0.00012 0.00020 0.00008 1.86499 A7 1.79823 0.00000 -0.00006 -0.00008 -0.00014 1.79808 A8 1.99838 -0.00001 -0.00012 0.00005 -0.00007 1.99832 A9 1.92551 0.00000 0.00007 -0.00001 0.00006 1.92556 A10 1.97704 0.00000 0.00017 -0.00008 0.00009 1.97713 A11 1.92709 -0.00001 0.00004 -0.00006 -0.00002 1.92707 A12 1.83949 0.00001 -0.00009 0.00017 0.00008 1.83957 A13 2.16347 0.00002 0.00004 0.00000 0.00004 2.16352 A14 1.85280 -0.00002 -0.00011 -0.00001 -0.00012 1.85269 A15 2.20585 0.00001 -0.00009 0.00019 0.00010 2.20595 A16 1.83143 0.00000 0.00012 -0.00016 -0.00004 1.83139 A17 1.94916 -0.00001 -0.00014 0.00000 -0.00015 1.94902 A18 1.92530 -0.00001 0.00002 0.00005 0.00007 1.92537 A19 1.95978 -0.00001 -0.00009 0.00004 -0.00005 1.95973 A20 1.93932 0.00001 0.00004 0.00000 0.00004 1.93936 A21 1.86042 0.00001 0.00005 0.00008 0.00012 1.86054 A22 2.20022 0.00002 0.00016 -0.00003 0.00013 2.20035 A23 2.06486 -0.00002 -0.00008 -0.00003 -0.00012 2.06474 A24 2.00761 0.00000 -0.00003 0.00003 -0.00001 2.00760 A25 2.13200 0.00001 0.00015 -0.00023 -0.00008 2.13192 A26 1.87989 -0.00001 -0.00007 -0.00003 -0.00009 1.87980 A27 1.87268 -0.00001 -0.00008 0.00014 0.00006 1.87274 A28 1.80065 0.00001 0.00014 -0.00012 0.00001 1.80067 A29 1.89578 -0.00001 -0.00020 0.00021 0.00001 1.89579 A30 1.86751 0.00001 0.00007 0.00004 0.00011 1.86762 A31 1.97924 -0.00001 -0.00007 -0.00002 -0.00009 1.97915 A32 1.90440 0.00000 -0.00001 -0.00003 -0.00004 1.90436 A33 1.93217 0.00002 0.00007 0.00013 0.00021 1.93238 A34 1.86355 -0.00002 0.00006 -0.00014 -0.00007 1.86347 A35 1.92123 -0.00001 -0.00013 0.00007 -0.00007 1.92116 A36 1.85794 0.00001 0.00008 -0.00002 0.00006 1.85801 A37 1.98159 -0.00003 -0.00031 -0.00007 -0.00039 1.98120 A38 1.89249 0.00001 0.00005 0.00003 0.00007 1.89256 A39 1.87155 0.00001 0.00014 -0.00005 0.00009 1.87164 A40 1.96026 0.00001 -0.00005 -0.00004 -0.00009 1.96016 A41 1.86315 0.00000 0.00017 0.00005 0.00023 1.86338 A42 1.89066 0.00000 0.00003 0.00010 0.00013 1.89079 A43 2.16713 0.00002 0.00010 -0.00014 -0.00004 2.16709 A44 2.06350 0.00001 -0.00005 -0.00001 -0.00006 2.06344 A45 2.02777 -0.00004 -0.00009 0.00001 -0.00008 2.02769 A46 1.90224 0.00002 -0.00005 -0.00023 -0.00028 1.90196 A47 1.92626 -0.00002 0.00000 0.00009 0.00010 1.92636 A48 1.97411 -0.00001 0.00023 -0.00012 0.00011 1.97421 A49 2.03128 0.00000 -0.00017 0.00010 -0.00007 2.03121 A50 1.73854 -0.00007 -0.00034 -0.00002 -0.00036 1.73818 A51 1.88628 0.00008 0.00032 0.00017 0.00049 1.88677 A52 1.93311 -0.00003 -0.00021 0.00002 -0.00019 1.93292 A53 1.91653 0.00005 0.00043 -0.00012 0.00031 1.91685 A54 1.95147 0.00000 0.00007 -0.00003 0.00005 1.95152 A55 1.90667 -0.00004 -0.00011 0.00012 0.00002 1.90669 A56 1.92376 0.00003 -0.00006 0.00012 0.00006 1.92382 A57 1.82926 -0.00002 -0.00012 -0.00012 -0.00024 1.82902 A58 1.97878 0.00004 -0.00005 -0.00007 -0.00012 1.97866 A59 1.88257 -0.00003 -0.00002 -0.00005 -0.00006 1.88251 A60 1.91325 -0.00002 -0.00011 0.00009 -0.00001 1.91323 A61 1.89792 0.00001 0.00007 0.00001 0.00008 1.89800 A62 1.92609 -0.00002 0.00002 0.00001 0.00002 1.92611 A63 1.86093 0.00001 0.00010 0.00001 0.00011 1.86104 A64 1.95758 0.00002 0.00016 0.00019 0.00035 1.95793 A65 1.91742 0.00002 0.00021 0.00001 0.00022 1.91763 A66 1.92378 -0.00002 -0.00027 0.00001 -0.00026 1.92352 A67 1.90878 0.00000 0.00026 -0.00008 0.00017 1.90896 A68 1.88999 -0.00003 -0.00035 -0.00010 -0.00044 1.88954 A69 1.86371 0.00000 -0.00002 -0.00004 -0.00006 1.86365 A70 1.95156 -0.00001 -0.00005 0.00008 0.00003 1.95160 A71 1.91519 -0.00001 0.00008 -0.00008 0.00000 1.91519 A72 1.89950 0.00001 -0.00003 0.00001 -0.00003 1.89948 A73 1.93378 0.00001 0.00011 -0.00006 0.00005 1.93383 A74 1.90724 0.00001 0.00002 -0.00002 0.00000 1.90725 A75 1.85366 -0.00001 -0.00013 0.00007 -0.00006 1.85360 A76 1.93531 -0.00003 -0.00022 0.00008 -0.00014 1.93518 A77 1.90542 -0.00005 -0.00022 0.00002 -0.00020 1.90522 A78 1.96924 0.00007 0.00038 -0.00011 0.00026 1.96951 A79 1.88693 0.00003 0.00021 -0.00013 0.00008 1.88701 A80 1.90149 -0.00002 -0.00018 0.00013 -0.00005 1.90143 A81 1.86238 0.00000 0.00004 0.00001 0.00005 1.86242 A82 1.99034 -0.00002 -0.00003 -0.00003 -0.00007 1.99027 A83 1.91833 0.00001 0.00002 0.00002 0.00004 1.91837 A84 1.91540 -0.00002 0.00000 -0.00004 -0.00004 1.91536 A85 1.87677 0.00001 0.00004 -0.00001 0.00003 1.87680 A86 1.87719 0.00002 -0.00001 0.00004 0.00003 1.87722 A87 1.88232 0.00000 -0.00002 0.00003 0.00001 1.88233 A88 1.90990 -0.00001 0.00000 0.00002 0.00002 1.90992 A89 1.97899 0.00001 0.00008 -0.00006 0.00001 1.97900 A90 1.92166 0.00000 -0.00007 0.00002 -0.00005 1.92161 A91 1.88410 0.00001 0.00009 -0.00004 0.00005 1.88415 A92 1.87464 0.00000 0.00000 -0.00001 -0.00001 1.87463 A93 1.89135 0.00000 -0.00010 0.00008 -0.00002 1.89133 A94 1.79356 0.00000 -0.00013 0.00010 -0.00003 1.79354 A95 1.92433 0.00000 -0.00007 0.00001 -0.00006 1.92427 A96 1.98364 0.00000 0.00012 0.00003 0.00015 1.98380 A97 1.93737 0.00000 0.00001 -0.00008 -0.00007 1.93730 A98 1.97710 -0.00001 0.00006 -0.00012 -0.00006 1.97703 A99 1.84982 0.00000 0.00000 0.00006 0.00006 1.84988 A100 1.65979 0.00001 0.00001 -0.00025 -0.00025 1.65954 A101 1.73193 0.00001 0.00005 -0.00007 -0.00003 1.73190 A102 1.87325 0.00000 -0.00009 0.00010 0.00000 1.87326 A103 1.92425 0.00001 -0.00006 0.00005 -0.00001 1.92424 A104 1.87378 0.00000 -0.00010 0.00012 0.00001 1.87379 A105 1.94615 0.00000 0.00002 -0.00004 -0.00002 1.94613 A106 1.94781 -0.00001 0.00007 -0.00010 -0.00003 1.94778 A107 1.89730 0.00001 0.00015 -0.00011 0.00004 1.89734 A108 1.90096 -0.00001 -0.00004 0.00009 0.00006 1.90102 A109 1.88028 0.00000 -0.00030 0.00027 -0.00003 1.88024 A110 1.90098 0.00000 0.00005 -0.00019 -0.00014 1.90084 A111 1.94539 0.00000 0.00020 -0.00026 -0.00006 1.94533 A112 1.93145 0.00001 -0.00003 0.00010 0.00007 1.93152 A113 1.90361 0.00001 0.00011 -0.00001 0.00010 1.90371 D1 0.83020 0.00002 0.00002 0.00047 0.00049 0.83069 D2 -1.32440 0.00002 -0.00007 0.00059 0.00052 -1.32388 D3 2.88746 0.00001 0.00007 0.00035 0.00042 2.88789 D4 -1.20580 0.00001 -0.00014 0.00065 0.00050 -1.20530 D5 2.92278 0.00001 -0.00024 0.00077 0.00054 2.92332 D6 0.85146 0.00000 -0.00010 0.00053 0.00044 0.85190 D7 2.97346 0.00001 0.00001 0.00044 0.00045 2.97391 D8 0.81886 0.00002 -0.00008 0.00056 0.00048 0.81934 D9 -1.25246 0.00001 0.00006 0.00032 0.00038 -1.25208 D10 1.90665 -0.00001 -0.00074 0.00057 -0.00017 1.90648 D11 -0.88597 -0.00001 -0.00029 0.00002 -0.00026 -0.88624 D12 -2.37692 -0.00002 -0.00089 0.00055 -0.00034 -2.37726 D13 1.11364 -0.00002 -0.00044 0.00000 -0.00044 1.11320 D14 -0.20610 -0.00001 -0.00091 0.00075 -0.00016 -0.20626 D15 -2.99873 -0.00002 -0.00046 0.00021 -0.00026 -2.99899 D16 0.96332 0.00000 0.00017 -0.00030 -0.00014 0.96318 D17 -1.14541 0.00000 0.00012 -0.00028 -0.00016 -1.14557 D18 3.07044 -0.00001 0.00013 -0.00030 -0.00017 3.07027 D19 -0.87303 0.00001 0.00020 -0.00016 0.00003 -0.87300 D20 -2.98176 0.00000 0.00015 -0.00014 0.00001 -2.98175 D21 1.23409 0.00000 0.00016 -0.00016 0.00000 1.23409 D22 -3.13670 0.00001 0.00021 -0.00030 -0.00009 -3.13679 D23 1.03775 0.00000 0.00016 -0.00027 -0.00011 1.03764 D24 -1.02958 0.00000 0.00017 -0.00030 -0.00013 -1.02970 D25 1.16071 0.00000 0.00018 -0.00017 0.00001 1.16072 D26 -0.94366 0.00000 0.00001 -0.00009 -0.00008 -0.94374 D27 -3.06584 0.00000 0.00014 -0.00016 -0.00002 -3.06587 D28 3.08553 0.00000 0.00023 -0.00033 -0.00010 3.08543 D29 0.98116 -0.00001 0.00006 -0.00025 -0.00019 0.98097 D30 -1.14102 -0.00001 0.00019 -0.00032 -0.00013 -1.14115 D31 -0.97543 0.00001 0.00037 -0.00030 0.00007 -0.97535 D32 -3.07980 0.00000 0.00020 -0.00022 -0.00002 -3.07982 D33 1.08121 0.00000 0.00033 -0.00029 0.00004 1.08125 D34 -0.51101 -0.00001 0.00023 -0.00076 -0.00053 -0.51154 D35 -2.63852 0.00000 0.00035 -0.00070 -0.00036 -2.63888 D36 1.57908 -0.00001 0.00036 -0.00083 -0.00046 1.57862 D37 1.65769 -0.00002 0.00014 -0.00080 -0.00066 1.65703 D38 -0.46982 -0.00001 0.00025 -0.00074 -0.00049 -0.47031 D39 -2.53541 -0.00001 0.00027 -0.00087 -0.00059 -2.53600 D40 -2.56716 -0.00001 0.00017 -0.00068 -0.00051 -2.56767 D41 1.58852 0.00000 0.00028 -0.00062 -0.00034 1.58818 D42 -0.47707 0.00000 0.00030 -0.00075 -0.00045 -0.47752 D43 0.65240 0.00001 0.00044 -0.00071 -0.00026 0.65214 D44 -1.42275 0.00000 0.00021 -0.00035 -0.00015 -1.42289 D45 2.85520 0.00000 0.00020 -0.00046 -0.00026 2.85494 D46 -1.40290 0.00001 0.00049 -0.00058 -0.00009 -1.40299 D47 2.80514 0.00000 0.00025 -0.00023 0.00003 2.80516 D48 0.79990 0.00000 0.00025 -0.00033 -0.00009 0.79981 D49 2.77165 0.00001 0.00040 -0.00057 -0.00017 2.77148 D50 0.69650 0.00000 0.00016 -0.00022 -0.00006 0.69644 D51 -1.30874 0.00000 0.00016 -0.00032 -0.00017 -1.30891 D52 -2.67369 -0.00001 -0.00014 -0.00038 -0.00053 -2.67421 D53 0.30442 -0.00001 0.00019 -0.00064 -0.00046 0.30397 D54 0.04770 -0.00001 -0.00068 0.00022 -0.00046 0.04724 D55 3.02581 -0.00001 -0.00035 -0.00004 -0.00039 3.02541 D56 0.59402 0.00001 0.00042 -0.00048 -0.00006 0.59396 D57 -1.47211 0.00001 0.00051 -0.00045 0.00006 -1.47205 D58 2.73718 0.00000 0.00047 -0.00055 -0.00008 2.73710 D59 -2.18756 0.00000 0.00085 -0.00099 -0.00014 -2.18770 D60 2.02950 0.00000 0.00094 -0.00096 -0.00002 2.02948 D61 -0.04439 -0.00001 0.00090 -0.00106 -0.00016 -0.04455 D62 -0.03331 0.00000 -0.00037 0.00071 0.00034 -0.03298 D63 2.02363 0.00000 -0.00051 0.00073 0.00022 2.02385 D64 -2.18086 0.00000 -0.00046 0.00067 0.00021 -2.18066 D65 2.08726 -0.00001 -0.00051 0.00062 0.00010 2.08736 D66 -2.13899 -0.00001 -0.00065 0.00064 -0.00001 -2.13900 D67 -0.06030 -0.00001 -0.00061 0.00058 -0.00003 -0.06032 D68 -2.11403 0.00000 -0.00049 0.00074 0.00025 -2.11378 D69 -0.05709 0.00000 -0.00063 0.00077 0.00014 -0.05695 D70 2.02160 0.00000 -0.00058 0.00071 0.00013 2.02173 D71 1.83775 0.00002 0.00091 -0.00043 0.00048 1.83823 D72 -2.37081 0.00000 0.00094 -0.00064 0.00030 -2.37051 D73 -0.33165 0.00002 0.00108 -0.00060 0.00048 -0.33117 D74 -1.14504 0.00002 0.00059 -0.00017 0.00042 -1.14461 D75 0.92959 0.00000 0.00063 -0.00038 0.00024 0.92984 D76 2.96876 0.00002 0.00076 -0.00034 0.00042 2.96918 D77 1.66344 0.00001 -0.00024 0.00114 0.00089 1.66433 D78 -1.72503 -0.00001 -0.00047 0.00045 -0.00002 -1.72506 D79 -2.50665 0.00001 -0.00011 0.00085 0.00073 -2.50591 D80 0.38807 -0.00001 -0.00034 0.00016 -0.00018 0.38788 D81 -0.52902 0.00002 -0.00005 0.00092 0.00087 -0.52815 D82 2.36569 0.00000 -0.00028 0.00023 -0.00005 2.36564 D83 -0.86064 0.00000 -0.00009 0.00006 -0.00003 -0.86067 D84 -3.05226 0.00000 0.00016 0.00015 0.00032 -3.05194 D85 1.19293 -0.00001 0.00003 0.00005 0.00009 1.19301 D86 -2.95862 0.00001 -0.00008 0.00021 0.00013 -2.95849 D87 1.13294 0.00001 0.00017 0.00030 0.00047 1.13342 D88 -0.90506 0.00000 0.00004 0.00020 0.00024 -0.90481 D89 1.31468 0.00002 -0.00015 0.00027 0.00013 1.31481 D90 -0.87694 0.00001 0.00011 0.00037 0.00047 -0.87647 D91 -2.91494 0.00000 -0.00003 0.00027 0.00024 -2.91470 D92 1.03243 0.00001 0.00005 -0.00018 -0.00013 1.03230 D93 -1.21870 0.00001 0.00031 -0.00020 0.00011 -1.21860 D94 2.94889 -0.00007 -0.00027 -0.00040 -0.00067 2.94822 D95 -3.09573 0.00001 -0.00017 -0.00024 -0.00041 -3.09614 D96 0.93632 0.00001 0.00009 -0.00026 -0.00017 0.93615 D97 -1.17928 -0.00007 -0.00049 -0.00046 -0.00095 -1.18022 D98 -1.02601 0.00001 -0.00005 -0.00011 -0.00016 -1.02617 D99 3.00604 0.00001 0.00021 -0.00013 0.00007 3.00612 D100 0.89045 -0.00006 -0.00037 -0.00033 -0.00070 0.88975 D101 1.29854 -0.00005 -0.00111 -0.00023 -0.00134 1.29720 D102 -0.80881 -0.00002 -0.00112 -0.00032 -0.00144 -0.81025 D103 -2.83162 -0.00003 -0.00129 -0.00008 -0.00136 -2.83299 D104 -0.90553 -0.00003 -0.00070 -0.00012 -0.00082 -0.90635 D105 -3.01289 0.00000 -0.00072 -0.00021 -0.00093 -3.01381 D106 1.24749 -0.00001 -0.00088 0.00003 -0.00085 1.24664 D107 -2.95898 -0.00003 -0.00091 -0.00022 -0.00113 -2.96011 D108 1.21685 -0.00001 -0.00092 -0.00031 -0.00123 1.21562 D109 -0.80596 -0.00002 -0.00109 -0.00007 -0.00116 -0.80712 D110 -2.42263 -0.00003 -0.00012 -0.00074 -0.00087 -2.42350 D111 -0.23118 -0.00004 -0.00029 -0.00074 -0.00103 -0.23222 D112 1.78997 0.00001 -0.00020 -0.00051 -0.00071 1.78926 D113 0.96125 -0.00001 0.00009 -0.00006 0.00003 0.96128 D114 -3.13048 -0.00003 -0.00008 -0.00006 -0.00014 -3.13062 D115 -1.10933 0.00003 0.00002 0.00017 0.00019 -1.10914 D116 -0.96023 0.00002 0.00051 0.00041 0.00092 -0.95931 D117 -3.08703 -0.00001 -0.00007 0.00038 0.00031 -3.08672 D118 1.14708 -0.00002 -0.00001 0.00042 0.00041 1.14750 D119 -3.13950 0.00001 0.00071 0.00057 0.00128 -3.13822 D120 1.01688 -0.00002 0.00012 0.00054 0.00067 1.01755 D121 -1.03219 -0.00002 0.00018 0.00058 0.00077 -1.03142 D122 1.20681 0.00004 0.00101 0.00043 0.00145 1.20826 D123 -0.91999 0.00001 0.00043 0.00040 0.00083 -0.91916 D124 -2.96906 0.00000 0.00049 0.00044 0.00093 -2.96813 D125 -0.85744 0.00001 0.00028 -0.00001 0.00026 -0.85718 D126 -2.93457 0.00002 0.00029 0.00008 0.00037 -2.93419 D127 1.28106 0.00001 0.00015 0.00013 0.00028 1.28134 D128 1.15905 -0.00002 0.00012 -0.00034 -0.00022 1.15883 D129 -0.91808 0.00000 0.00014 -0.00024 -0.00011 -0.91818 D130 -2.98564 -0.00002 0.00000 -0.00019 -0.00019 -2.98583 D131 -2.99547 -0.00001 -0.00011 -0.00017 -0.00028 -2.99575 D132 1.21059 0.00000 -0.00010 -0.00007 -0.00017 1.21042 D133 -0.85697 -0.00001 -0.00023 -0.00003 -0.00026 -0.85723 D134 0.91205 0.00001 0.00075 0.00020 0.00095 0.91300 D135 -1.19055 0.00000 0.00071 0.00026 0.00097 -1.18957 D136 3.07292 0.00001 0.00066 0.00023 0.00089 3.07380 D137 3.02525 0.00004 0.00109 0.00014 0.00123 3.02648 D138 0.92265 0.00002 0.00105 0.00021 0.00126 0.92390 D139 -1.09707 0.00003 0.00100 0.00017 0.00117 -1.09590 D140 -1.25687 0.00002 0.00085 0.00013 0.00098 -1.25589 D141 2.92372 0.00000 0.00081 0.00020 0.00100 2.92472 D142 0.90400 0.00001 0.00075 0.00016 0.00092 0.90492 D143 -2.70287 -0.00001 -0.00027 -0.00132 -0.00159 -2.70445 D144 1.45707 0.00001 -0.00022 -0.00134 -0.00156 1.45551 D145 -0.60417 0.00000 -0.00002 -0.00148 -0.00151 -0.60568 D146 2.30638 0.00005 0.00042 0.00166 0.00208 2.30846 D147 -1.81851 0.00003 0.00016 0.00175 0.00191 -1.81659 D148 0.23109 -0.00001 -0.00006 0.00189 0.00183 0.23292 D149 -0.94653 0.00001 -0.00015 0.00004 -0.00011 -0.94663 D150 1.20651 0.00001 0.00002 -0.00004 -0.00002 1.20649 D151 -3.05513 0.00000 -0.00012 0.00000 -0.00011 -3.05525 D152 1.14735 0.00000 -0.00015 -0.00005 -0.00021 1.14714 D153 -2.98279 0.00000 0.00001 -0.00013 -0.00013 -2.98292 D154 -0.96125 -0.00001 -0.00012 -0.00009 -0.00021 -0.96147 D155 -3.10037 0.00002 0.00002 -0.00004 -0.00002 -3.10038 D156 -0.94732 0.00002 0.00018 -0.00012 0.00006 -0.94726 D157 1.07421 0.00000 0.00005 -0.00007 -0.00002 1.07419 D158 0.97071 -0.00004 -0.00050 -0.00034 -0.00084 0.96987 D159 -1.17178 -0.00003 -0.00065 -0.00025 -0.00090 -1.17268 D160 3.07481 -0.00003 -0.00057 -0.00028 -0.00085 3.07396 D161 3.10244 0.00000 0.00005 -0.00025 -0.00021 3.10223 D162 0.95994 0.00001 -0.00010 -0.00016 -0.00026 0.95968 D163 -1.07665 0.00001 -0.00002 -0.00020 -0.00022 -1.07687 D164 -1.15602 -0.00001 -0.00003 -0.00040 -0.00043 -1.15645 D165 2.98467 0.00000 -0.00017 -0.00031 -0.00048 2.98419 D166 0.94808 0.00000 -0.00009 -0.00035 -0.00044 0.94764 D167 0.87830 0.00001 0.00019 0.00041 0.00060 0.87890 D168 -1.24458 0.00001 0.00026 0.00037 0.00063 -1.24395 D169 2.97454 0.00000 0.00017 0.00040 0.00057 2.97511 D170 0.33089 0.00000 0.00020 -0.00178 -0.00158 0.32931 D171 2.44346 0.00000 0.00024 -0.00188 -0.00164 2.44183 D172 -1.77717 0.00000 0.00023 -0.00184 -0.00161 -1.77878 D173 -0.79584 0.00000 -0.00021 0.00090 0.00069 -0.79515 D174 -2.86806 0.00001 0.00006 0.00068 0.00073 -2.86733 D175 1.29342 -0.00001 -0.00020 0.00079 0.00060 1.29401 D176 1.31326 0.00000 -0.00033 0.00100 0.00067 1.31393 D177 -0.75896 0.00001 -0.00006 0.00077 0.00071 -0.75825 D178 -2.88067 0.00000 -0.00032 0.00089 0.00058 -2.88009 D179 -2.84431 0.00000 -0.00007 0.00076 0.00069 -2.84362 D180 1.36665 0.00001 0.00020 0.00053 0.00073 1.36738 D181 -0.75505 0.00000 -0.00006 0.00065 0.00059 -0.75446 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.007953 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-7.389833D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774173 -0.636798 -0.438536 2 6 0 3.643691 0.680512 0.411832 3 6 0 2.464304 -1.254394 0.053240 4 6 0 3.275773 0.149815 1.825415 5 6 0 1.369251 -1.390919 -0.706956 6 6 0 2.610271 1.716324 -0.149200 7 6 0 -0.045492 -1.440508 -0.215410 8 6 0 -0.850446 -0.112451 -0.489213 9 6 0 1.276162 1.279113 -0.797302 10 6 0 -0.083785 1.196180 -0.034247 11 6 0 -2.260006 -0.239937 0.182802 12 6 0 -2.150389 -0.091382 1.718106 13 6 0 -0.011676 1.268447 1.503215 14 6 0 -1.401606 1.173347 2.154820 15 8 0 1.213488 1.233272 -2.021087 16 1 0 4.602281 1.211902 0.440405 17 1 0 1.478812 -1.320106 -1.785053 18 1 0 -0.577413 -2.245100 -0.734309 19 1 0 -0.076451 -1.684793 0.847435 20 1 0 -0.990711 -0.035810 -1.570459 21 6 0 -0.751791 2.507927 -0.550372 22 1 0 -1.616497 -0.967451 2.103263 23 1 0 -3.149604 -0.114013 2.161418 24 1 0 0.470246 2.203124 1.809851 25 1 0 0.602326 0.456922 1.889393 26 1 0 -2.002300 2.058099 1.920282 27 1 0 -1.289999 1.159701 3.244665 28 6 0 5.020269 -1.440543 0.007834 29 1 0 5.041161 -1.672424 1.074217 30 1 0 5.930473 -0.877676 -0.225336 31 1 0 5.063337 -2.389076 -0.537316 32 6 0 3.908837 -0.410285 -1.949609 33 1 0 4.862464 0.086335 -2.160152 34 1 0 3.112473 0.202084 -2.367159 35 1 0 3.916810 -1.371699 -2.475274 36 6 0 2.504878 -1.179475 1.567105 37 1 0 3.102646 2.278222 -0.947445 38 1 0 2.391873 2.427304 0.655544 39 1 0 3.052498 -2.036551 1.974748 40 1 0 1.519739 -1.203542 2.032852 41 1 0 2.678327 0.873103 2.384901 42 1 0 4.181158 -0.027526 2.411742 43 16 0 -3.008993 -1.906825 -0.223959 44 16 0 -3.489374 1.026104 -0.512417 45 6 0 -4.739306 -1.363917 -0.007697 46 6 0 -4.920553 -0.091533 -0.823177 47 1 0 -4.953462 -1.195324 1.050920 48 1 0 -5.382187 -2.170260 -0.371556 49 1 0 -5.829791 0.443203 -0.533665 50 1 0 -4.965622 -0.320654 -1.890297 51 1 0 -0.959715 2.443727 -1.618255 52 1 0 -0.067745 3.348802 -0.386182 53 1 0 -1.674520 2.747690 -0.024370 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992221 0.1482276 0.1416245 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9792050638 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.8978079409 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000419 0.000004 0.000013 Ang= -0.05 deg. 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. Inv3: Mode=1 IEnd= 25877907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.22D-15 for 730. Iteration 1 A*A^-1 deviation from orthogonality is 3.00D-15 for 2912 1498. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 730. Iteration 1 A^-1*A deviation from orthogonality is 4.29D-15 for 2912 1498. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240793 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000454 0.000020278 0.000008077 2 6 -0.000005209 0.000003853 0.000030257 3 6 -0.000014018 0.000004524 -0.000006607 4 6 0.000028834 0.000009726 -0.000025953 5 6 -0.000017132 0.000018974 0.000005391 6 6 0.000008518 -0.000029571 0.000002095 7 6 -0.000009337 0.000028383 0.000006680 8 6 0.000005974 -0.000001479 0.000007788 9 6 0.000041826 -0.000008826 -0.000031338 10 6 -0.000016509 -0.000001785 -0.000009923 11 6 -0.000001424 0.000019278 -0.000014828 12 6 0.000009378 -0.000006479 0.000010908 13 6 0.000015066 -0.000015733 0.000008186 14 6 0.000020507 -0.000012749 -0.000019348 15 8 -0.000023104 -0.000005735 -0.000003996 16 1 0.000007614 -0.000009934 -0.000001264 17 1 -0.000018131 0.000013333 0.000009677 18 1 -0.000003769 0.000015926 0.000008799 19 1 0.000008570 0.000007484 0.000006165 20 1 -0.000010874 0.000013478 -0.000001987 21 6 0.000000945 -0.000003728 -0.000015246 22 1 0.000010458 0.000003018 0.000000791 23 1 0.000021668 -0.000010535 0.000002222 24 1 0.000009689 -0.000021583 -0.000006691 25 1 0.000019357 -0.000010620 -0.000004324 26 1 0.000013552 -0.000017185 -0.000012075 27 1 0.000023838 -0.000014751 -0.000009047 28 6 -0.000001385 0.000011505 0.000005461 29 1 0.000003960 0.000008183 -0.000000882 30 1 -0.000004466 0.000006132 0.000006276 31 1 -0.000001230 0.000018399 0.000006132 32 6 -0.000020269 0.000003152 0.000001014 33 1 -0.000022826 0.000007930 0.000011292 34 1 -0.000028568 0.000006460 0.000010772 35 1 -0.000021695 0.000012027 0.000010699 36 6 -0.000010154 0.000005669 0.000027140 37 1 -0.000015545 -0.000011213 -0.000002572 38 1 -0.000013539 -0.000011138 -0.000008595 39 1 0.000013784 0.000019238 -0.000000740 40 1 0.000011405 -0.000004212 0.000002236 41 1 0.000019469 -0.000006012 -0.000012186 42 1 0.000016340 -0.000008212 -0.000004070 43 16 -0.000001959 0.000018464 0.000014183 44 16 0.000001885 -0.000032240 0.000007698 45 6 -0.000015823 -0.000005512 0.000023188 46 6 -0.000000835 0.000010793 -0.000036600 47 1 0.000010247 0.000004490 -0.000008176 48 1 0.000005848 0.000012236 0.000005965 49 1 -0.000000569 -0.000001036 0.000002743 50 1 -0.000010336 0.000005514 0.000009282 51 1 -0.000025205 -0.000010059 -0.000006557 52 1 -0.000009559 -0.000023238 -0.000003578 53 1 -0.000005716 -0.000024881 -0.000004536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041826 RMS 0.000013891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024730 RMS 0.000006572 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 11 12 13 14 DE= 2.03D-06 DEPred=-7.39D-07 R=-2.74D+00 Trust test=-2.74D+00 RLast= 9.03D-03 DXMaxT set to 5.00D-02 ITU= -1 1 0 1 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00228 0.00271 0.00298 0.00314 0.00454 Eigenvalues --- 0.00557 0.00660 0.00787 0.00875 0.00966 Eigenvalues --- 0.01254 0.01599 0.01847 0.01875 0.02065 Eigenvalues --- 0.02364 0.02647 0.02740 0.03051 0.03571 Eigenvalues --- 0.03732 0.04028 0.04070 0.04138 0.04182 Eigenvalues --- 0.04316 0.04445 0.04487 0.04644 0.04797 Eigenvalues --- 0.04866 0.04931 0.05005 0.05034 0.05141 Eigenvalues --- 0.05200 0.05246 0.05328 0.05483 0.05573 Eigenvalues --- 0.05596 0.05652 0.05659 0.05786 0.05849 Eigenvalues --- 0.05894 0.06054 0.06239 0.06529 0.06678 Eigenvalues --- 0.06803 0.07082 0.07186 0.07455 0.07692 Eigenvalues --- 0.08098 0.08132 0.08248 0.08306 0.08435 Eigenvalues --- 0.08474 0.08880 0.09489 0.09589 0.09812 Eigenvalues --- 0.10038 0.10245 0.10615 0.10691 0.10981 Eigenvalues --- 0.11058 0.11094 0.11835 0.12098 0.12438 Eigenvalues --- 0.12788 0.15045 0.15312 0.15644 0.15747 Eigenvalues --- 0.15901 0.15952 0.15993 0.15999 0.16004 Eigenvalues --- 0.16010 0.16039 0.16149 0.16883 0.17391 Eigenvalues --- 0.18425 0.19931 0.20250 0.20418 0.20781 Eigenvalues --- 0.21409 0.21676 0.23080 0.23886 0.24287 Eigenvalues --- 0.24698 0.24882 0.25036 0.26100 0.26165 Eigenvalues --- 0.26641 0.26719 0.26949 0.27351 0.27450 Eigenvalues --- 0.27649 0.28524 0.28790 0.29030 0.29499 Eigenvalues --- 0.30029 0.30140 0.30697 0.31435 0.32099 Eigenvalues --- 0.33490 0.33587 0.33606 0.33813 0.33850 Eigenvalues --- 0.33862 0.33902 0.33979 0.33999 0.34027 Eigenvalues --- 0.34040 0.34051 0.34064 0.34075 0.34084 Eigenvalues --- 0.34094 0.34153 0.34169 0.34240 0.34292 Eigenvalues --- 0.34308 0.34353 0.34361 0.34487 0.34608 Eigenvalues --- 0.34745 0.34906 0.35103 0.35560 0.36166 Eigenvalues --- 0.41086 0.54623 0.85814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-4.57915140D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.65464 0.18736 0.09466 0.05401 0.00934 Iteration 1 RMS(Cart)= 0.00033147 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97322 0.00002 0.00009 -0.00004 0.00004 2.97326 R2 2.89012 0.00001 -0.00002 0.00002 0.00000 2.89013 R3 2.92634 -0.00001 0.00000 -0.00003 -0.00003 2.92630 R4 2.89861 -0.00001 -0.00002 -0.00001 -0.00003 2.89858 R5 2.93682 -0.00001 -0.00003 0.00004 0.00001 2.93683 R6 2.96128 0.00002 -0.00001 0.00007 0.00006 2.96134 R7 2.07189 0.00001 0.00001 0.00000 0.00001 2.07191 R8 2.53229 0.00000 0.00001 -0.00001 -0.00001 2.53228 R9 2.86532 -0.00001 0.00001 -0.00005 -0.00004 2.86528 R10 2.94459 0.00001 0.00002 0.00002 0.00004 2.94463 R11 2.06414 0.00001 0.00000 0.00000 0.00000 2.06414 R12 2.06573 0.00000 0.00001 -0.00001 -0.00001 2.06573 R13 2.83180 0.00000 -0.00003 0.00004 0.00001 2.83181 R14 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217 R15 2.92208 0.00001 -0.00001 0.00007 0.00006 2.92214 R16 2.06608 0.00000 0.00000 -0.00001 -0.00001 2.06607 R17 2.07078 -0.00001 0.00000 -0.00001 -0.00001 2.07077 R18 2.97993 0.00002 0.00004 -0.00003 0.00001 2.97995 R19 2.06971 0.00000 0.00000 -0.00001 0.00000 2.06971 R20 2.06168 0.00000 -0.00001 0.00000 -0.00001 2.06168 R21 2.99227 0.00001 0.00002 0.00000 0.00002 2.99228 R22 2.96074 -0.00001 -0.00009 0.00003 -0.00006 2.96067 R23 2.06546 -0.00001 0.00000 -0.00002 -0.00002 2.06544 R24 2.95099 0.00000 0.00004 -0.00005 -0.00001 2.95098 R25 2.31727 0.00000 0.00000 -0.00002 -0.00001 2.31726 R26 2.91178 -0.00001 -0.00003 0.00002 -0.00001 2.91177 R27 2.94779 -0.00001 0.00001 -0.00005 -0.00004 2.94775 R28 2.92220 -0.00001 0.00000 -0.00003 -0.00002 2.92218 R29 3.53785 0.00000 0.00007 -0.00011 -0.00005 3.53781 R30 3.58428 0.00000 0.00008 -0.00007 0.00000 3.58428 R31 2.89747 0.00001 0.00001 0.00001 0.00002 2.89749 R32 2.07085 0.00000 0.00001 0.00000 0.00001 2.07086 R33 2.06618 -0.00001 -0.00001 -0.00001 -0.00002 2.06616 R34 2.90646 0.00000 0.00003 -0.00001 0.00002 2.90648 R35 2.07000 0.00000 -0.00002 0.00003 0.00001 2.07001 R36 2.05686 -0.00001 0.00002 -0.00004 -0.00002 2.05683 R37 2.06891 0.00000 0.00001 -0.00001 0.00000 2.06890 R38 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07043 R39 2.05948 0.00000 0.00000 0.00000 -0.00001 2.05947 R40 2.07177 0.00000 0.00000 0.00001 0.00001 2.07178 R41 2.05763 -0.00001 -0.00001 -0.00003 -0.00003 2.05759 R42 2.06264 -0.00001 0.00000 -0.00001 -0.00001 2.06263 R43 2.06980 0.00000 0.00000 0.00001 0.00001 2.06981 R44 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 R45 2.07041 0.00000 -0.00001 0.00001 0.00000 2.07041 R46 2.05584 -0.00001 0.00000 -0.00001 -0.00002 2.05583 R47 2.07070 0.00000 0.00001 -0.00001 0.00000 2.07070 R48 2.07064 0.00000 0.00000 0.00000 -0.00001 2.07064 R49 2.05971 -0.00001 -0.00001 0.00000 -0.00002 2.05970 R50 3.45127 0.00000 0.00010 -0.00010 0.00000 3.45128 R51 3.48139 0.00002 -0.00003 0.00012 0.00009 3.48148 R52 2.87637 0.00001 -0.00005 0.00011 0.00006 2.87643 R53 2.06574 0.00000 -0.00001 0.00000 -0.00001 2.06573 R54 2.06653 0.00000 -0.00001 0.00000 -0.00001 2.06653 R55 2.06705 0.00000 0.00001 -0.00001 0.00000 2.06704 R56 2.06428 -0.00001 -0.00001 -0.00001 -0.00002 2.06426 A1 1.66421 0.00000 0.00003 0.00003 0.00006 1.66428 A2 1.92357 0.00001 -0.00003 0.00002 -0.00001 1.92357 A3 1.99993 0.00000 0.00005 -0.00002 0.00003 1.99996 A4 1.96807 0.00000 0.00007 -0.00006 0.00000 1.96807 A5 2.03935 0.00001 -0.00004 0.00003 -0.00001 2.03934 A6 1.86499 -0.00001 -0.00007 0.00000 -0.00007 1.86492 A7 1.79808 0.00000 0.00004 0.00000 0.00004 1.79812 A8 1.99832 0.00001 -0.00003 0.00009 0.00005 1.99837 A9 1.92556 0.00000 0.00000 0.00000 0.00001 1.92557 A10 1.97713 -0.00001 0.00004 -0.00003 0.00000 1.97713 A11 1.92707 0.00001 0.00002 -0.00003 -0.00001 1.92706 A12 1.83957 -0.00001 -0.00006 -0.00003 -0.00009 1.83948 A13 2.16352 0.00002 -0.00002 0.00008 0.00006 2.16358 A14 1.85269 0.00000 0.00000 -0.00008 -0.00007 1.85261 A15 2.20595 -0.00002 -0.00006 0.00002 -0.00004 2.20591 A16 1.83139 0.00001 0.00007 -0.00001 0.00005 1.83144 A17 1.94902 0.00000 -0.00001 -0.00002 -0.00003 1.94899 A18 1.92537 -0.00001 -0.00001 -0.00007 -0.00008 1.92529 A19 1.95973 0.00000 -0.00002 0.00004 0.00001 1.95974 A20 1.93936 -0.00001 0.00000 -0.00001 -0.00001 1.93935 A21 1.86054 0.00000 -0.00003 0.00007 0.00004 1.86059 A22 2.20035 -0.00002 0.00002 -0.00007 -0.00005 2.20030 A23 2.06474 0.00001 0.00001 -0.00001 -0.00001 2.06473 A24 2.00760 0.00001 -0.00001 0.00005 0.00004 2.00764 A25 2.13192 0.00000 0.00007 0.00003 0.00010 2.13202 A26 1.87980 0.00000 0.00000 0.00004 0.00004 1.87984 A27 1.87274 -0.00001 -0.00003 -0.00010 -0.00014 1.87260 A28 1.80067 0.00001 0.00005 0.00001 0.00006 1.80072 A29 1.89579 0.00000 -0.00007 -0.00004 -0.00011 1.89567 A30 1.86762 0.00000 -0.00002 0.00008 0.00007 1.86769 A31 1.97915 0.00000 -0.00001 0.00001 0.00000 1.97914 A32 1.90436 0.00000 0.00001 0.00001 0.00002 1.90438 A33 1.93238 0.00000 -0.00004 0.00007 0.00003 1.93241 A34 1.86347 0.00000 0.00007 -0.00012 -0.00005 1.86342 A35 1.92116 0.00000 -0.00003 0.00003 0.00000 1.92116 A36 1.85801 0.00000 0.00001 0.00000 0.00001 1.85802 A37 1.98120 0.00001 0.00001 0.00012 0.00013 1.98133 A38 1.89256 -0.00001 0.00000 -0.00011 -0.00011 1.89246 A39 1.87164 0.00000 0.00002 0.00003 0.00005 1.87169 A40 1.96016 0.00000 0.00001 -0.00003 -0.00002 1.96015 A41 1.86338 0.00000 -0.00001 0.00004 0.00003 1.86340 A42 1.89079 -0.00001 -0.00003 -0.00004 -0.00008 1.89071 A43 2.16709 -0.00002 0.00005 -0.00004 0.00001 2.16710 A44 2.06344 0.00002 0.00001 0.00006 0.00007 2.06351 A45 2.02769 0.00001 0.00000 0.00003 0.00003 2.02772 A46 1.90196 0.00000 0.00008 0.00001 0.00009 1.90206 A47 1.92636 0.00001 -0.00004 0.00009 0.00005 1.92641 A48 1.97421 0.00000 0.00004 -0.00007 -0.00002 1.97419 A49 2.03121 -0.00001 -0.00004 0.00001 -0.00003 2.03118 A50 1.73818 0.00001 0.00000 -0.00009 -0.00009 1.73809 A51 1.88677 -0.00001 -0.00004 0.00002 -0.00002 1.88675 A52 1.93292 -0.00001 -0.00001 -0.00008 -0.00009 1.93283 A53 1.91685 0.00000 0.00005 -0.00012 -0.00007 1.91678 A54 1.95152 -0.00001 -0.00002 -0.00004 -0.00006 1.95147 A55 1.90669 0.00001 -0.00003 0.00011 0.00008 1.90676 A56 1.92382 0.00001 -0.00004 0.00016 0.00012 1.92394 A57 1.82902 0.00000 0.00004 -0.00002 0.00002 1.82904 A58 1.97866 0.00000 0.00002 -0.00002 0.00000 1.97865 A59 1.88251 0.00000 0.00002 -0.00005 -0.00004 1.88248 A60 1.91323 0.00000 -0.00003 -0.00001 -0.00004 1.91319 A61 1.89800 0.00000 0.00000 0.00007 0.00007 1.89807 A62 1.92611 0.00000 -0.00001 -0.00001 -0.00002 1.92610 A63 1.86104 0.00000 0.00000 0.00003 0.00003 1.86107 A64 1.95793 -0.00001 -0.00007 0.00001 -0.00006 1.95787 A65 1.91763 0.00000 0.00001 0.00001 0.00002 1.91765 A66 1.92352 0.00000 -0.00002 -0.00001 -0.00003 1.92349 A67 1.90896 0.00001 0.00003 0.00003 0.00007 1.90902 A68 1.88954 0.00001 0.00002 -0.00001 0.00001 1.88955 A69 1.86365 0.00000 0.00002 -0.00002 -0.00001 1.86365 A70 1.95160 0.00000 -0.00003 0.00004 0.00001 1.95161 A71 1.91519 0.00000 0.00003 -0.00003 -0.00001 1.91518 A72 1.89948 0.00000 0.00000 0.00000 0.00000 1.89947 A73 1.93383 0.00000 0.00002 -0.00001 0.00001 1.93384 A74 1.90725 0.00000 0.00001 -0.00002 -0.00001 1.90724 A75 1.85360 0.00000 -0.00003 0.00002 0.00000 1.85360 A76 1.93518 -0.00001 -0.00004 -0.00003 -0.00007 1.93511 A77 1.90522 -0.00001 -0.00001 -0.00006 -0.00007 1.90515 A78 1.96951 0.00000 0.00006 -0.00002 0.00004 1.96955 A79 1.88701 0.00001 0.00005 0.00001 0.00007 1.88708 A80 1.90143 0.00000 -0.00005 0.00006 0.00000 1.90144 A81 1.86242 0.00000 0.00000 0.00004 0.00003 1.86246 A82 1.99027 0.00000 0.00001 -0.00002 -0.00001 1.99026 A83 1.91837 0.00000 -0.00001 0.00003 0.00002 1.91839 A84 1.91536 -0.00001 0.00002 -0.00008 -0.00006 1.91530 A85 1.87680 0.00000 0.00000 0.00004 0.00004 1.87684 A86 1.87722 0.00000 -0.00002 0.00003 0.00001 1.87723 A87 1.88233 0.00000 -0.00001 0.00001 0.00000 1.88233 A88 1.90992 -0.00001 0.00000 -0.00006 -0.00006 1.90987 A89 1.97900 0.00000 0.00002 -0.00004 -0.00002 1.97899 A90 1.92161 0.00000 -0.00001 0.00001 0.00000 1.92161 A91 1.88415 0.00001 0.00001 0.00005 0.00006 1.88421 A92 1.87463 0.00000 0.00001 -0.00001 -0.00001 1.87462 A93 1.89133 0.00000 -0.00003 0.00006 0.00002 1.89136 A94 1.79354 0.00000 -0.00004 0.00002 -0.00002 1.79351 A95 1.92427 0.00000 -0.00002 0.00007 0.00006 1.92433 A96 1.98380 -0.00001 0.00001 -0.00011 -0.00010 1.98370 A97 1.93730 0.00001 0.00002 0.00008 0.00010 1.93740 A98 1.97703 0.00000 0.00005 -0.00007 -0.00002 1.97701 A99 1.84988 0.00000 -0.00002 0.00002 0.00000 1.84987 A100 1.65954 0.00000 0.00008 -0.00009 -0.00001 1.65954 A101 1.73190 0.00000 0.00002 -0.00001 0.00001 1.73191 A102 1.87326 0.00001 -0.00002 0.00017 0.00016 1.87341 A103 1.92424 0.00000 -0.00002 0.00003 0.00001 1.92424 A104 1.87379 0.00000 -0.00005 0.00003 -0.00002 1.87377 A105 1.94613 -0.00001 0.00002 -0.00008 -0.00006 1.94607 A106 1.94778 0.00000 0.00003 -0.00008 -0.00005 1.94773 A107 1.89734 0.00000 0.00004 -0.00007 -0.00003 1.89731 A108 1.90102 0.00000 -0.00002 0.00007 0.00005 1.90107 A109 1.88024 0.00000 -0.00010 0.00010 0.00000 1.88024 A110 1.90084 0.00000 0.00005 -0.00013 -0.00008 1.90075 A111 1.94533 0.00000 0.00009 -0.00010 -0.00001 1.94531 A112 1.93152 0.00000 -0.00003 0.00002 -0.00001 1.93151 A113 1.90371 0.00000 0.00001 0.00004 0.00005 1.90377 D1 0.83069 -0.00001 -0.00019 -0.00005 -0.00024 0.83046 D2 -1.32388 0.00000 -0.00024 -0.00006 -0.00030 -1.32418 D3 2.88789 0.00000 -0.00015 -0.00008 -0.00023 2.88766 D4 -1.20530 -0.00001 -0.00027 0.00000 -0.00027 -1.20556 D5 2.92332 0.00000 -0.00032 -0.00001 -0.00033 2.92298 D6 0.85190 0.00000 -0.00023 -0.00003 -0.00026 0.85164 D7 2.97391 0.00000 -0.00020 0.00000 -0.00020 2.97371 D8 0.81934 0.00001 -0.00025 -0.00001 -0.00026 0.81908 D9 -1.25208 0.00001 -0.00016 -0.00003 -0.00019 -1.25227 D10 1.90648 -0.00001 -0.00022 -0.00005 -0.00028 1.90621 D11 -0.88624 0.00000 -0.00001 -0.00010 -0.00011 -0.88634 D12 -2.37726 0.00000 -0.00022 -0.00003 -0.00025 -2.37751 D13 1.11320 0.00001 0.00000 -0.00007 -0.00008 1.11312 D14 -0.20626 -0.00001 -0.00029 -0.00006 -0.00035 -0.20661 D15 -2.99899 0.00000 -0.00007 -0.00011 -0.00018 -2.99916 D16 0.96318 0.00001 0.00010 0.00023 0.00032 0.96351 D17 -1.14557 0.00000 0.00009 0.00017 0.00027 -1.14531 D18 3.07027 0.00000 0.00010 0.00019 0.00029 3.07056 D19 -0.87300 0.00000 0.00004 0.00021 0.00025 -0.87274 D20 -2.98175 0.00000 0.00004 0.00015 0.00019 -2.98156 D21 1.23409 0.00000 0.00005 0.00017 0.00022 1.23431 D22 -3.13679 0.00000 0.00010 0.00022 0.00031 -3.13648 D23 1.03764 0.00000 0.00009 0.00016 0.00025 1.03789 D24 -1.02970 0.00000 0.00010 0.00018 0.00028 -1.02942 D25 1.16072 0.00000 0.00010 -0.00020 -0.00010 1.16062 D26 -0.94374 0.00000 0.00006 -0.00019 -0.00013 -0.94387 D27 -3.06587 0.00000 0.00010 -0.00024 -0.00015 -3.06601 D28 3.08543 0.00000 0.00014 -0.00015 -0.00001 3.08543 D29 0.98097 0.00000 0.00011 -0.00014 -0.00003 0.98094 D30 -1.14115 0.00000 0.00014 -0.00020 -0.00005 -1.14121 D31 -0.97535 0.00000 0.00015 -0.00021 -0.00007 -0.97542 D32 -3.07982 0.00000 0.00011 -0.00021 -0.00009 -3.07991 D33 1.08125 -0.00001 0.00015 -0.00026 -0.00011 1.08113 D34 -0.51154 0.00001 0.00031 0.00018 0.00050 -0.51104 D35 -2.63888 0.00000 0.00030 0.00016 0.00046 -2.63841 D36 1.57862 0.00000 0.00035 0.00013 0.00048 1.57909 D37 1.65703 0.00001 0.00032 0.00028 0.00059 1.65762 D38 -0.47031 0.00001 0.00031 0.00025 0.00056 -0.46975 D39 -2.53600 0.00001 0.00035 0.00022 0.00057 -2.53543 D40 -2.56767 0.00001 0.00028 0.00020 0.00047 -2.56719 D41 1.58818 0.00000 0.00027 0.00017 0.00044 1.58862 D42 -0.47752 0.00000 0.00032 0.00014 0.00046 -0.47706 D43 0.65214 0.00001 0.00024 0.00011 0.00035 0.65249 D44 -1.42289 0.00000 0.00012 0.00004 0.00016 -1.42273 D45 2.85494 -0.00001 0.00016 -0.00002 0.00013 2.85508 D46 -1.40299 0.00001 0.00019 0.00007 0.00026 -1.40273 D47 2.80516 0.00000 0.00007 0.00000 0.00007 2.80523 D48 0.79981 0.00000 0.00011 -0.00006 0.00004 0.79985 D49 2.77148 0.00001 0.00018 0.00014 0.00033 2.77180 D50 0.69644 0.00000 0.00007 0.00007 0.00014 0.69658 D51 -1.30891 0.00000 0.00010 0.00001 0.00011 -1.30880 D52 -2.67421 0.00001 0.00016 0.00017 0.00033 -2.67389 D53 0.30397 0.00001 0.00025 -0.00007 0.00018 0.30414 D54 0.04724 0.00001 -0.00009 0.00021 0.00012 0.04736 D55 3.02541 0.00000 0.00000 -0.00003 -0.00003 3.02539 D56 0.59396 0.00001 0.00020 0.00019 0.00039 0.59435 D57 -1.47205 0.00000 0.00020 0.00006 0.00026 -1.47179 D58 2.73710 0.00000 0.00023 0.00006 0.00029 2.73740 D59 -2.18770 0.00001 0.00041 0.00013 0.00054 -2.18716 D60 2.02948 0.00000 0.00042 0.00000 0.00041 2.02990 D61 -0.04455 0.00000 0.00045 0.00000 0.00044 -0.04411 D62 -0.03298 -0.00001 -0.00029 -0.00024 -0.00053 -0.03351 D63 2.02385 0.00000 -0.00033 -0.00011 -0.00043 2.02342 D64 -2.18066 0.00000 -0.00031 -0.00008 -0.00038 -2.18104 D65 2.08736 -0.00001 -0.00027 -0.00025 -0.00052 2.08684 D66 -2.13900 0.00000 -0.00031 -0.00011 -0.00042 -2.13942 D67 -0.06032 0.00000 -0.00029 -0.00008 -0.00037 -0.06070 D68 -2.11378 0.00000 -0.00032 -0.00014 -0.00046 -2.11424 D69 -0.05695 0.00000 -0.00036 -0.00001 -0.00036 -0.05731 D70 2.02173 0.00001 -0.00034 0.00002 -0.00032 2.02141 D71 1.83823 -0.00001 0.00023 -0.00011 0.00012 1.83835 D72 -2.37051 0.00000 0.00031 -0.00025 0.00007 -2.37044 D73 -0.33117 -0.00001 0.00031 -0.00020 0.00011 -0.33106 D74 -1.14461 0.00000 0.00014 0.00013 0.00027 -1.14434 D75 0.92984 0.00000 0.00023 -0.00001 0.00021 0.93005 D76 2.96918 0.00000 0.00022 0.00003 0.00025 2.96943 D77 1.66433 -0.00002 -0.00036 -0.00028 -0.00064 1.66369 D78 -1.72506 0.00000 -0.00009 -0.00002 -0.00011 -1.72516 D79 -2.50591 -0.00001 -0.00027 -0.00020 -0.00047 -2.50639 D80 0.38788 0.00000 0.00000 0.00006 0.00006 0.38794 D81 -0.52815 0.00000 -0.00029 -0.00012 -0.00041 -0.52857 D82 2.36564 0.00001 -0.00003 0.00015 0.00012 2.36576 D83 -0.86067 0.00000 -0.00006 -0.00008 -0.00014 -0.86081 D84 -3.05194 0.00000 -0.00009 -0.00004 -0.00013 -3.05207 D85 1.19301 0.00001 -0.00006 0.00006 -0.00001 1.19300 D86 -2.95849 0.00000 -0.00012 -0.00001 -0.00013 -2.95863 D87 1.13342 0.00000 -0.00015 0.00003 -0.00012 1.13330 D88 -0.90481 0.00000 -0.00012 0.00012 0.00001 -0.90481 D89 1.31481 0.00000 -0.00015 0.00004 -0.00011 1.31469 D90 -0.87647 -0.00001 -0.00018 0.00008 -0.00010 -0.87657 D91 -2.91470 0.00000 -0.00015 0.00017 0.00002 -2.91468 D92 1.03230 0.00000 0.00008 0.00013 0.00021 1.03251 D93 -1.21860 0.00001 0.00009 0.00004 0.00014 -1.21846 D94 2.94822 0.00001 0.00015 0.00000 0.00014 2.94836 D95 -3.09614 0.00000 0.00010 0.00005 0.00015 -3.09599 D96 0.93615 0.00001 0.00012 -0.00004 0.00008 0.93623 D97 -1.18022 0.00001 0.00017 -0.00009 0.00008 -1.18014 D98 -1.02617 -0.00001 0.00006 0.00000 0.00006 -1.02610 D99 3.00612 0.00000 0.00008 -0.00008 -0.00001 3.00611 D100 0.88975 0.00000 0.00013 -0.00013 0.00000 0.88974 D101 1.29720 0.00001 0.00004 -0.00010 -0.00006 1.29714 D102 -0.81025 0.00000 0.00005 -0.00011 -0.00006 -0.81031 D103 -2.83299 0.00001 -0.00002 0.00002 -0.00001 -2.83300 D104 -0.90635 0.00000 0.00002 -0.00015 -0.00014 -0.90649 D105 -3.01381 0.00000 0.00003 -0.00015 -0.00013 -3.01394 D106 1.24664 0.00000 -0.00005 -0.00003 -0.00008 1.24656 D107 -2.96011 0.00000 0.00004 -0.00015 -0.00011 -2.96022 D108 1.21562 0.00000 0.00005 -0.00015 -0.00010 1.21551 D109 -0.80712 0.00000 -0.00002 -0.00003 -0.00005 -0.80717 D110 -2.42350 0.00002 0.00025 0.00022 0.00047 -2.42303 D111 -0.23222 0.00002 0.00024 0.00036 0.00060 -0.23162 D112 1.78926 0.00001 0.00017 0.00033 0.00050 1.78977 D113 0.96128 0.00000 -0.00001 -0.00005 -0.00006 0.96123 D114 -3.13062 0.00001 -0.00003 0.00009 0.00007 -3.13055 D115 -1.10914 0.00000 -0.00009 0.00007 -0.00002 -1.10916 D116 -0.95931 0.00000 -0.00016 0.00022 0.00007 -0.95924 D117 -3.08672 0.00000 -0.00016 0.00017 0.00001 -3.08671 D118 1.14750 0.00000 -0.00018 0.00020 0.00002 1.14751 D119 -3.13822 0.00000 -0.00020 0.00012 -0.00008 -3.13831 D120 1.01755 0.00000 -0.00021 0.00007 -0.00014 1.01741 D121 -1.03142 0.00000 -0.00023 0.00010 -0.00013 -1.03155 D122 1.20826 0.00000 -0.00016 0.00021 0.00006 1.20831 D123 -0.91916 0.00000 -0.00016 0.00016 0.00000 -0.91916 D124 -2.96813 0.00000 -0.00018 0.00019 0.00001 -2.96812 D125 -0.85718 0.00000 -0.00006 0.00072 0.00066 -0.85652 D126 -2.93419 0.00000 -0.00009 0.00075 0.00066 -2.93353 D127 1.28134 0.00000 -0.00012 0.00076 0.00065 1.28198 D128 1.15883 0.00001 0.00006 0.00065 0.00071 1.15954 D129 -0.91818 0.00001 0.00002 0.00069 0.00071 -0.91747 D130 -2.98583 0.00001 0.00000 0.00070 0.00070 -2.98514 D131 -2.99575 0.00000 0.00000 0.00063 0.00063 -2.99512 D132 1.21042 0.00000 -0.00003 0.00067 0.00063 1.21105 D133 -0.85723 0.00000 -0.00006 0.00067 0.00061 -0.85662 D134 0.91300 0.00000 -0.00007 0.00023 0.00017 0.91317 D135 -1.18957 0.00000 -0.00009 0.00020 0.00011 -1.18947 D136 3.07380 0.00000 -0.00009 0.00020 0.00011 3.07391 D137 3.02648 0.00000 -0.00003 0.00010 0.00007 3.02655 D138 0.92390 -0.00001 -0.00005 0.00006 0.00001 0.92392 D139 -1.09590 -0.00001 -0.00005 0.00006 0.00001 -1.09589 D140 -1.25589 0.00001 -0.00001 0.00023 0.00021 -1.25567 D141 2.92472 0.00000 -0.00004 0.00019 0.00015 2.92488 D142 0.90492 0.00000 -0.00004 0.00019 0.00015 0.90507 D143 -2.70445 0.00001 0.00043 -0.00050 -0.00007 -2.70452 D144 1.45551 0.00001 0.00043 -0.00039 0.00003 1.45554 D145 -0.60568 0.00000 0.00046 -0.00062 -0.00016 -0.60584 D146 2.30846 0.00000 -0.00049 0.00078 0.00029 2.30876 D147 -1.81659 -0.00001 -0.00053 0.00076 0.00023 -1.81636 D148 0.23292 0.00000 -0.00057 0.00096 0.00039 0.23331 D149 -0.94663 -0.00001 0.00000 -0.00010 -0.00010 -0.94674 D150 1.20649 0.00000 0.00002 -0.00011 -0.00009 1.20640 D151 -3.05525 0.00000 0.00001 -0.00010 -0.00009 -3.05534 D152 1.14714 0.00000 0.00003 -0.00014 -0.00010 1.14704 D153 -2.98292 0.00000 0.00006 -0.00015 -0.00008 -2.98300 D154 -0.96147 0.00000 0.00004 -0.00014 -0.00009 -0.96156 D155 -3.10038 0.00000 0.00003 -0.00006 -0.00003 -3.10042 D156 -0.94726 0.00000 0.00005 -0.00007 -0.00001 -0.94728 D157 1.07419 0.00000 0.00004 -0.00006 -0.00002 1.07417 D158 0.96987 0.00000 0.00011 -0.00018 -0.00007 0.96981 D159 -1.17268 0.00000 0.00008 -0.00016 -0.00007 -1.17275 D160 3.07396 0.00000 0.00010 -0.00017 -0.00007 3.07389 D161 3.10223 0.00000 0.00011 -0.00014 -0.00003 3.10220 D162 0.95968 0.00000 0.00008 -0.00012 -0.00004 0.95964 D163 -1.07687 0.00000 0.00009 -0.00013 -0.00004 -1.07691 D164 -1.15645 0.00000 0.00016 -0.00016 0.00000 -1.15645 D165 2.98419 0.00000 0.00013 -0.00014 -0.00001 2.98418 D166 0.94764 0.00000 0.00015 -0.00015 -0.00001 0.94763 D167 0.87890 0.00000 -0.00015 -0.00002 -0.00017 0.87873 D168 -1.24395 0.00000 -0.00015 -0.00005 -0.00020 -1.24415 D169 2.97511 0.00000 -0.00015 -0.00001 -0.00016 2.97496 D170 0.32931 -0.00001 0.00051 -0.00106 -0.00055 0.32876 D171 2.44183 -0.00001 0.00055 -0.00108 -0.00054 2.44129 D172 -1.77878 0.00000 0.00053 -0.00105 -0.00052 -1.77930 D173 -0.79515 0.00001 -0.00024 0.00071 0.00047 -0.79468 D174 -2.86733 0.00000 -0.00016 0.00060 0.00045 -2.86689 D175 1.29401 0.00000 -0.00021 0.00060 0.00039 1.29441 D176 1.31393 0.00001 -0.00027 0.00081 0.00054 1.31448 D177 -0.75825 0.00001 -0.00019 0.00070 0.00052 -0.75773 D178 -2.88009 0.00000 -0.00024 0.00070 0.00047 -2.87963 D179 -2.84362 0.00000 -0.00018 0.00061 0.00043 -2.84319 D180 1.36738 0.00000 -0.00010 0.00050 0.00040 1.36778 D181 -0.75446 0.00000 -0.00015 0.00050 0.00035 -0.75411 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.002140 0.001800 NO RMS Displacement 0.000331 0.001200 YES Predicted change in Energy=-1.083552D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774133 -0.636707 -0.438588 2 6 0 3.643436 0.680381 0.412134 3 6 0 2.464313 -1.254662 0.052872 4 6 0 3.275121 0.149338 1.825488 5 6 0 1.369225 -1.390895 -0.707320 6 6 0 2.610247 1.716480 -0.148878 7 6 0 -0.045487 -1.440464 -0.215668 8 6 0 -0.850382 -0.112314 -0.489238 9 6 0 1.276031 1.279749 -0.797160 10 6 0 -0.083840 1.196314 -0.034034 11 6 0 -2.259900 -0.240025 0.182749 12 6 0 -2.150127 -0.091900 1.718070 13 6 0 -0.011608 1.268322 1.503429 14 6 0 -1.401513 1.172846 2.155060 15 8 0 1.213325 1.234192 -2.020946 16 1 0 4.602027 1.211763 0.441116 17 1 0 1.478741 -1.319682 -1.785396 18 1 0 -0.577531 -2.244913 -0.734658 19 1 0 -0.076406 -1.684899 0.847139 20 1 0 -0.990742 -0.035479 -1.570447 21 6 0 -0.752052 2.508057 -0.549838 22 1 0 -1.616080 -0.968035 2.102880 23 1 0 -3.149296 -0.114785 2.161445 24 1 0 0.470225 2.203004 1.810208 25 1 0 0.602534 0.456812 1.889380 26 1 0 -2.002362 2.057556 1.920770 27 1 0 -1.289858 1.158949 3.244891 28 6 0 5.020300 -1.440391 0.007630 29 1 0 5.041003 -1.672819 1.073890 30 1 0 5.930447 -0.877238 -0.225093 31 1 0 5.063630 -2.388625 -0.538013 32 6 0 3.908937 -0.409818 -1.949578 33 1 0 4.862510 0.087034 -2.159829 34 1 0 3.112492 0.202469 -2.367068 35 1 0 3.917205 -1.371110 -2.475460 36 6 0 2.504889 -1.180276 1.566741 37 1 0 3.102818 2.278508 -0.946902 38 1 0 2.391862 2.427214 0.656079 39 1 0 3.052838 -2.037263 1.974118 40 1 0 1.519733 -1.204929 2.032404 41 1 0 2.677148 0.872329 2.384796 42 1 0 4.180370 -0.027685 2.412115 43 16 0 -3.008733 -1.906824 -0.224543 44 16 0 -3.489260 1.026168 -0.512214 45 6 0 -4.739087 -1.364148 -0.008005 46 6 0 -4.920654 -0.091325 -0.822787 47 1 0 -4.953268 -1.196133 1.050694 48 1 0 -5.381895 -2.170366 -0.372262 49 1 0 -5.829737 0.443296 -0.532583 50 1 0 -4.966169 -0.319917 -1.889991 51 1 0 -0.960618 2.443725 -1.617584 52 1 0 -0.067777 3.348843 -0.386109 53 1 0 -1.674430 2.747959 -0.023322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991875 0.1482366 0.1416288 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9813156011 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.8999188767 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 0.000001 -0.000011 Ang= -0.01 deg. 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. Inv3: Mode=1 IEnd= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.62D-15 for 2266 975. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2096 723. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240714 A.U. after 6 cycles NFock= 6 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001877 0.000012427 0.000004107 2 6 -0.000010855 -0.000007725 -0.000001016 3 6 0.000005374 0.000003918 0.000008674 4 6 0.000009349 0.000001780 -0.000002479 5 6 -0.000001686 0.000014948 0.000006164 6 6 0.000005578 -0.000011792 -0.000013493 7 6 -0.000006532 0.000004184 0.000006528 8 6 0.000002024 0.000002410 0.000014764 9 6 -0.000032192 -0.000003987 0.000005897 10 6 -0.000005143 -0.000010277 -0.000002343 11 6 0.000007353 0.000010413 -0.000011147 12 6 0.000014297 -0.000002659 -0.000003649 13 6 0.000001992 -0.000012303 -0.000007773 14 6 0.000016007 -0.000014198 -0.000008190 15 8 -0.000017020 -0.000006420 0.000006651 16 1 0.000001570 -0.000008411 -0.000004633 17 1 -0.000015534 0.000012304 0.000005159 18 1 -0.000005980 0.000013652 0.000011940 19 1 0.000007732 0.000003519 0.000006473 20 1 -0.000011771 -0.000001090 0.000003460 21 6 0.000004165 -0.000017671 -0.000012152 22 1 0.000019042 0.000008172 -0.000001048 23 1 0.000021134 0.000000236 0.000000950 24 1 0.000008907 -0.000018181 -0.000013307 25 1 0.000010465 -0.000004665 0.000001205 26 1 0.000012035 -0.000017033 -0.000011955 27 1 0.000023968 -0.000010971 -0.000007346 28 6 -0.000002102 0.000010851 0.000008936 29 1 0.000007317 0.000010670 0.000006308 30 1 -0.000005713 0.000009472 0.000004810 31 1 -0.000005781 0.000019868 0.000011477 32 6 -0.000015273 0.000003896 0.000004479 33 1 -0.000020392 0.000003548 0.000002815 34 1 -0.000021346 0.000001733 0.000003650 35 1 -0.000020648 0.000013634 0.000007613 36 6 0.000015109 0.000017130 0.000001030 37 1 -0.000014763 -0.000014356 -0.000003844 38 1 -0.000000673 -0.000018139 -0.000007521 39 1 0.000018609 0.000016727 0.000003281 40 1 0.000017150 0.000009173 0.000000980 41 1 0.000011324 -0.000007353 -0.000001570 42 1 0.000014975 -0.000001102 0.000000269 43 16 0.000006567 0.000026472 -0.000007800 44 16 -0.000011234 -0.000012125 0.000005565 45 6 -0.000006306 -0.000000094 0.000015539 46 6 -0.000003311 0.000004551 -0.000012811 47 1 0.000010224 0.000007217 -0.000001674 48 1 0.000004039 0.000014017 0.000005165 49 1 -0.000006430 -0.000003000 0.000001035 50 1 -0.000010977 0.000001888 0.000003469 51 1 -0.000012372 -0.000018519 -0.000004028 52 1 -0.000006820 -0.000021506 -0.000016668 53 1 -0.000003576 -0.000015231 -0.000011946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032192 RMS 0.000010789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029575 RMS 0.000003466 Search for a local minimum. Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 3 6 7 8 5 9 10 11 12 13 14 15 DE= 7.90D-07 DEPred=-1.08D-07 R=-7.29D+00 Trust test=-7.29D+00 RLast= 4.12D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 0 1 0 0 -1 -1 -1 0 -1 0 1 0 Eigenvalues --- 0.00228 0.00278 0.00291 0.00320 0.00455 Eigenvalues --- 0.00556 0.00662 0.00819 0.00886 0.00953 Eigenvalues --- 0.01252 0.01604 0.01851 0.02040 0.02087 Eigenvalues --- 0.02421 0.02644 0.02883 0.03053 0.03570 Eigenvalues --- 0.03730 0.04030 0.04077 0.04149 0.04192 Eigenvalues --- 0.04357 0.04457 0.04546 0.04690 0.04825 Eigenvalues --- 0.04868 0.04939 0.05023 0.05044 0.05140 Eigenvalues --- 0.05208 0.05245 0.05327 0.05490 0.05555 Eigenvalues --- 0.05595 0.05653 0.05656 0.05749 0.05811 Eigenvalues --- 0.05897 0.06057 0.06238 0.06517 0.06671 Eigenvalues --- 0.06799 0.07091 0.07286 0.07442 0.07737 Eigenvalues --- 0.08098 0.08159 0.08247 0.08304 0.08450 Eigenvalues --- 0.08485 0.08870 0.09534 0.09602 0.09803 Eigenvalues --- 0.10033 0.10253 0.10593 0.10693 0.10975 Eigenvalues --- 0.11063 0.11153 0.11835 0.12076 0.12444 Eigenvalues --- 0.12825 0.15011 0.15276 0.15711 0.15793 Eigenvalues --- 0.15898 0.15950 0.15998 0.16003 0.16004 Eigenvalues --- 0.16010 0.16062 0.16224 0.16871 0.17418 Eigenvalues --- 0.18407 0.19908 0.20223 0.20417 0.20776 Eigenvalues --- 0.21395 0.21739 0.23233 0.23942 0.24229 Eigenvalues --- 0.24655 0.24825 0.25056 0.26048 0.26161 Eigenvalues --- 0.26714 0.26918 0.27083 0.27384 0.27465 Eigenvalues --- 0.28064 0.28631 0.28945 0.29112 0.29486 Eigenvalues --- 0.30034 0.30073 0.30864 0.31949 0.31982 Eigenvalues --- 0.33495 0.33602 0.33631 0.33824 0.33855 Eigenvalues --- 0.33867 0.33897 0.33979 0.34000 0.34039 Eigenvalues --- 0.34043 0.34050 0.34060 0.34077 0.34085 Eigenvalues --- 0.34110 0.34153 0.34177 0.34243 0.34300 Eigenvalues --- 0.34305 0.34357 0.34361 0.34486 0.34651 Eigenvalues --- 0.34826 0.34972 0.35098 0.35689 0.36180 Eigenvalues --- 0.41118 0.54604 0.85818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-1.06227647D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.76096 0.21579 0.02489 0.00314 -0.00478 Iteration 1 RMS(Cart)= 0.00016981 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97326 -0.00001 -0.00001 -0.00002 -0.00003 2.97324 R2 2.89013 0.00000 0.00000 0.00002 0.00002 2.89015 R3 2.92630 0.00000 0.00001 -0.00001 0.00000 2.92631 R4 2.89858 0.00000 0.00001 0.00000 0.00001 2.89859 R5 2.93683 0.00000 0.00001 0.00000 0.00000 2.93683 R6 2.96134 0.00000 -0.00001 0.00003 0.00002 2.96136 R7 2.07191 0.00000 0.00000 0.00001 0.00001 2.07191 R8 2.53228 0.00000 0.00000 0.00001 0.00001 2.53229 R9 2.86528 0.00001 0.00001 0.00000 0.00001 2.86529 R10 2.94463 0.00000 -0.00001 0.00000 -0.00001 2.94462 R11 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06413 R12 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R13 2.83181 0.00000 0.00000 0.00001 0.00000 2.83182 R14 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217 R15 2.92214 0.00000 -0.00002 0.00003 0.00001 2.92215 R16 2.06607 0.00000 0.00000 -0.00001 0.00000 2.06607 R17 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07077 R18 2.97995 0.00001 0.00000 0.00004 0.00003 2.97998 R19 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R20 2.06168 -0.00001 0.00000 -0.00002 -0.00002 2.06166 R21 2.99228 0.00000 0.00000 0.00000 0.00000 2.99228 R22 2.96067 0.00003 0.00002 0.00009 0.00011 2.96078 R23 2.06544 0.00000 0.00001 -0.00001 0.00000 2.06544 R24 2.95098 0.00001 0.00000 0.00001 0.00001 2.95100 R25 2.31726 0.00000 0.00000 0.00000 0.00000 2.31725 R26 2.91177 -0.00001 0.00000 -0.00003 -0.00003 2.91174 R27 2.94775 0.00002 0.00001 0.00003 0.00004 2.94779 R28 2.92218 0.00000 0.00001 -0.00001 0.00000 2.92218 R29 3.53781 0.00001 0.00002 -0.00003 -0.00001 3.53780 R30 3.58428 -0.00001 0.00000 -0.00004 -0.00004 3.58424 R31 2.89749 0.00000 0.00000 -0.00001 -0.00001 2.89748 R32 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R33 2.06616 0.00000 0.00001 -0.00001 0.00000 2.06615 R34 2.90648 0.00000 -0.00001 0.00000 -0.00001 2.90647 R35 2.07001 0.00000 0.00000 0.00000 0.00000 2.07001 R36 2.05683 0.00000 0.00001 -0.00001 0.00000 2.05683 R37 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 R38 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R39 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R40 2.07178 0.00000 0.00000 0.00000 0.00000 2.07178 R41 2.05759 0.00001 0.00001 -0.00001 0.00000 2.05760 R42 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06262 R43 2.06981 0.00000 0.00000 0.00000 0.00000 2.06981 R44 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R45 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R46 2.05583 0.00000 0.00001 -0.00001 -0.00001 2.05582 R47 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R48 2.07064 0.00000 0.00000 -0.00001 -0.00001 2.07063 R49 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R50 3.45128 -0.00001 0.00000 -0.00004 -0.00004 3.45123 R51 3.48148 0.00001 -0.00003 0.00008 0.00005 3.48153 R52 2.87643 0.00000 -0.00001 0.00004 0.00002 2.87645 R53 2.06573 0.00000 0.00000 -0.00001 0.00000 2.06572 R54 2.06653 0.00000 0.00000 -0.00001 0.00000 2.06652 R55 2.06704 0.00000 0.00000 -0.00001 -0.00001 2.06704 R56 2.06426 0.00000 0.00001 -0.00001 -0.00001 2.06425 A1 1.66428 0.00000 -0.00001 0.00000 -0.00001 1.66427 A2 1.92357 0.00000 0.00001 0.00001 0.00002 1.92359 A3 1.99996 0.00000 -0.00001 0.00000 -0.00001 1.99995 A4 1.96807 0.00000 -0.00001 0.00003 0.00002 1.96809 A5 2.03934 0.00000 0.00001 0.00001 0.00001 2.03935 A6 1.86492 0.00000 0.00001 -0.00004 -0.00003 1.86489 A7 1.79812 0.00000 0.00000 -0.00002 -0.00002 1.79810 A8 1.99837 0.00000 -0.00001 0.00000 -0.00002 1.99836 A9 1.92557 0.00000 0.00000 0.00003 0.00002 1.92559 A10 1.97713 0.00000 -0.00001 0.00000 -0.00001 1.97712 A11 1.92706 0.00000 0.00000 0.00002 0.00002 1.92709 A12 1.83948 0.00000 0.00002 -0.00002 0.00000 1.83948 A13 2.16358 0.00000 -0.00001 0.00003 0.00002 2.16360 A14 1.85261 0.00000 0.00002 0.00000 0.00002 1.85263 A15 2.20591 0.00000 0.00001 -0.00004 -0.00003 2.20588 A16 1.83144 0.00000 -0.00001 0.00001 0.00000 1.83144 A17 1.94899 0.00000 0.00002 -0.00002 0.00000 1.94899 A18 1.92529 0.00000 0.00001 -0.00002 -0.00001 1.92529 A19 1.95974 0.00000 0.00000 -0.00001 -0.00001 1.95974 A20 1.93935 0.00000 0.00000 0.00001 0.00001 1.93936 A21 1.86059 0.00000 -0.00001 0.00003 0.00001 1.86060 A22 2.20030 0.00000 0.00000 -0.00001 -0.00001 2.20029 A23 2.06473 0.00000 0.00001 0.00001 0.00002 2.06475 A24 2.00764 0.00000 -0.00001 0.00001 0.00001 2.00765 A25 2.13202 0.00000 -0.00003 -0.00001 -0.00004 2.13198 A26 1.87984 0.00000 0.00000 -0.00001 -0.00001 1.87983 A27 1.87260 0.00000 0.00003 -0.00003 0.00001 1.87261 A28 1.80072 0.00000 -0.00001 0.00004 0.00002 1.80075 A29 1.89567 0.00000 0.00003 -0.00002 0.00001 1.89568 A30 1.86769 0.00000 -0.00002 0.00004 0.00002 1.86771 A31 1.97914 0.00000 0.00001 0.00001 0.00001 1.97916 A32 1.90438 0.00000 -0.00001 -0.00002 -0.00003 1.90436 A33 1.93241 -0.00001 -0.00001 -0.00002 -0.00003 1.93237 A34 1.86342 0.00000 0.00001 0.00002 0.00004 1.86345 A35 1.92116 0.00000 0.00001 0.00000 0.00000 1.92116 A36 1.85802 0.00000 -0.00001 0.00002 0.00001 1.85803 A37 1.98133 0.00000 -0.00001 0.00000 -0.00001 1.98132 A38 1.89246 0.00001 0.00003 0.00006 0.00009 1.89255 A39 1.87169 0.00000 -0.00002 -0.00002 -0.00004 1.87165 A40 1.96015 0.00000 0.00001 0.00001 0.00002 1.96017 A41 1.86340 0.00000 -0.00002 -0.00002 -0.00004 1.86337 A42 1.89071 0.00000 0.00001 -0.00005 -0.00003 1.89068 A43 2.16710 0.00000 -0.00001 0.00000 -0.00001 2.16709 A44 2.06351 -0.00001 -0.00001 -0.00002 -0.00003 2.06347 A45 2.02772 0.00001 -0.00001 0.00001 0.00001 2.02773 A46 1.90206 0.00000 -0.00002 0.00002 0.00000 1.90206 A47 1.92641 0.00000 -0.00001 -0.00001 -0.00002 1.92639 A48 1.97419 0.00000 0.00000 0.00002 0.00001 1.97420 A49 2.03118 0.00000 0.00001 -0.00003 -0.00003 2.03115 A50 1.73809 0.00001 0.00003 0.00003 0.00006 1.73815 A51 1.88675 0.00000 -0.00001 -0.00002 -0.00003 1.88673 A52 1.93283 0.00000 0.00003 -0.00002 0.00000 1.93284 A53 1.91678 0.00001 0.00001 0.00004 0.00005 1.91683 A54 1.95147 0.00000 0.00001 -0.00006 -0.00005 1.95142 A55 1.90676 0.00000 -0.00002 0.00004 0.00002 1.90679 A56 1.92394 0.00000 -0.00003 0.00003 0.00000 1.92395 A57 1.82904 -0.00001 0.00001 -0.00004 -0.00003 1.82901 A58 1.97865 0.00000 0.00000 -0.00001 -0.00001 1.97865 A59 1.88248 0.00000 0.00001 0.00001 0.00002 1.88249 A60 1.91319 0.00000 0.00001 0.00001 0.00002 1.91321 A61 1.89807 0.00000 -0.00002 0.00004 0.00003 1.89809 A62 1.92610 0.00000 0.00000 -0.00005 -0.00005 1.92605 A63 1.86107 0.00000 -0.00001 0.00000 -0.00001 1.86107 A64 1.95787 0.00000 0.00001 -0.00003 -0.00002 1.95785 A65 1.91765 0.00000 -0.00001 -0.00002 -0.00003 1.91762 A66 1.92349 0.00000 0.00001 0.00001 0.00002 1.92351 A67 1.90902 0.00000 -0.00003 0.00002 -0.00001 1.90901 A68 1.88955 0.00000 0.00001 0.00002 0.00003 1.88959 A69 1.86365 0.00000 0.00000 0.00001 0.00001 1.86366 A70 1.95161 0.00001 0.00000 0.00001 0.00001 1.95161 A71 1.91518 0.00000 0.00000 -0.00001 -0.00001 1.91517 A72 1.89947 0.00000 0.00000 -0.00001 0.00000 1.89947 A73 1.93384 0.00000 0.00000 0.00001 0.00001 1.93385 A74 1.90724 0.00000 0.00000 0.00000 0.00000 1.90723 A75 1.85360 0.00000 0.00000 0.00000 0.00001 1.85360 A76 1.93511 0.00000 0.00002 -0.00002 0.00000 1.93511 A77 1.90515 0.00001 0.00003 0.00000 0.00002 1.90517 A78 1.96955 0.00000 -0.00002 0.00001 -0.00001 1.96954 A79 1.88708 -0.00001 -0.00002 0.00001 -0.00001 1.88706 A80 1.90144 0.00000 0.00000 0.00000 0.00001 1.90144 A81 1.86246 0.00000 -0.00001 0.00000 -0.00001 1.86245 A82 1.99026 0.00000 0.00000 0.00000 0.00001 1.99027 A83 1.91839 0.00000 -0.00001 0.00001 0.00001 1.91840 A84 1.91530 0.00000 0.00002 -0.00002 0.00000 1.91529 A85 1.87684 0.00000 -0.00001 0.00001 0.00000 1.87684 A86 1.87723 0.00000 0.00000 0.00000 0.00000 1.87723 A87 1.88233 0.00000 0.00000 -0.00001 -0.00001 1.88232 A88 1.90987 0.00000 0.00001 -0.00002 -0.00001 1.90986 A89 1.97899 0.00000 0.00000 0.00000 0.00000 1.97899 A90 1.92161 0.00000 0.00000 0.00000 0.00001 1.92161 A91 1.88421 0.00000 -0.00002 0.00002 0.00000 1.88421 A92 1.87462 0.00000 0.00000 -0.00001 0.00000 1.87462 A93 1.89136 0.00000 0.00000 0.00000 0.00000 1.89136 A94 1.79351 0.00000 0.00001 0.00000 0.00000 1.79352 A95 1.92433 0.00000 -0.00001 0.00002 0.00001 1.92434 A96 1.98370 0.00000 0.00001 -0.00002 0.00000 1.98370 A97 1.93740 0.00000 -0.00002 0.00002 0.00001 1.93740 A98 1.97701 0.00000 0.00001 -0.00001 0.00000 1.97701 A99 1.84987 0.00000 0.00000 -0.00001 -0.00001 1.84987 A100 1.65954 0.00001 0.00001 0.00003 0.00004 1.65957 A101 1.73191 0.00000 0.00000 0.00004 0.00004 1.73195 A102 1.87341 0.00000 -0.00004 0.00011 0.00008 1.87349 A103 1.92424 0.00000 0.00000 0.00001 0.00001 1.92425 A104 1.87377 0.00000 0.00001 0.00002 0.00002 1.87380 A105 1.94607 0.00000 0.00001 -0.00004 -0.00003 1.94604 A106 1.94773 0.00000 0.00001 -0.00006 -0.00005 1.94768 A107 1.89731 0.00000 0.00000 -0.00004 -0.00004 1.89727 A108 1.90107 0.00000 -0.00001 0.00005 0.00004 1.90111 A109 1.88024 0.00000 0.00001 0.00003 0.00004 1.88028 A110 1.90075 0.00000 0.00002 -0.00009 -0.00007 1.90069 A111 1.94531 0.00000 0.00000 -0.00005 -0.00004 1.94527 A112 1.93151 0.00000 0.00000 0.00001 0.00001 1.93152 A113 1.90377 0.00000 -0.00002 0.00004 0.00002 1.90379 D1 0.83046 0.00000 0.00004 0.00003 0.00007 0.83052 D2 -1.32418 0.00000 0.00006 0.00004 0.00010 -1.32408 D3 2.88766 0.00000 0.00004 0.00005 0.00009 2.88775 D4 -1.20556 0.00000 0.00005 -0.00001 0.00004 -1.20552 D5 2.92298 0.00000 0.00007 0.00001 0.00008 2.92306 D6 0.85164 0.00000 0.00005 0.00002 0.00007 0.85171 D7 2.97371 0.00000 0.00004 0.00004 0.00007 2.97379 D8 0.81908 0.00000 0.00006 0.00005 0.00011 0.81919 D9 -1.25227 0.00000 0.00004 0.00006 0.00010 -1.25217 D10 1.90621 0.00000 0.00007 -0.00003 0.00004 1.90625 D11 -0.88634 0.00000 0.00003 0.00001 0.00003 -0.88631 D12 -2.37751 0.00000 0.00007 -0.00001 0.00007 -2.37745 D13 1.11312 0.00000 0.00003 0.00003 0.00006 1.11318 D14 -0.20661 0.00000 0.00009 -0.00004 0.00006 -0.20656 D15 -2.99916 0.00000 0.00005 0.00000 0.00005 -2.99912 D16 0.96351 0.00000 -0.00007 0.00002 -0.00005 0.96346 D17 -1.14531 0.00000 -0.00006 0.00000 -0.00006 -1.14537 D18 3.07056 0.00000 -0.00006 0.00001 -0.00005 3.07051 D19 -0.87274 0.00000 -0.00006 -0.00001 -0.00006 -0.87281 D20 -2.98156 0.00000 -0.00004 -0.00003 -0.00007 -2.98163 D21 1.23431 0.00000 -0.00005 -0.00001 -0.00006 1.23425 D22 -3.13648 0.00000 -0.00007 0.00000 -0.00007 -3.13655 D23 1.03789 0.00000 -0.00005 -0.00003 -0.00008 1.03781 D24 -1.02942 0.00000 -0.00006 -0.00001 -0.00007 -1.02949 D25 1.16062 0.00000 0.00002 -0.00001 0.00001 1.16063 D26 -0.94387 0.00000 0.00003 -0.00002 0.00001 -0.94386 D27 -3.06601 0.00000 0.00003 -0.00003 0.00000 -3.06601 D28 3.08543 0.00000 0.00000 0.00000 0.00000 3.08543 D29 0.98094 0.00000 0.00001 -0.00001 0.00000 0.98094 D30 -1.14121 0.00000 0.00001 -0.00002 -0.00001 -1.14121 D31 -0.97542 0.00000 0.00001 0.00001 0.00001 -0.97541 D32 -3.07991 0.00000 0.00002 -0.00001 0.00001 -3.07990 D33 1.08113 0.00000 0.00002 -0.00001 0.00001 1.08114 D34 -0.51104 0.00000 -0.00010 -0.00006 -0.00015 -0.51119 D35 -2.63841 0.00000 -0.00010 -0.00004 -0.00014 -2.63856 D36 1.57909 0.00000 -0.00010 -0.00005 -0.00015 1.57894 D37 1.65762 0.00000 -0.00012 -0.00007 -0.00019 1.65743 D38 -0.46975 0.00000 -0.00012 -0.00006 -0.00018 -0.46993 D39 -2.53543 0.00000 -0.00012 -0.00007 -0.00019 -2.53562 D40 -2.56719 0.00000 -0.00009 -0.00009 -0.00018 -2.56738 D41 1.58862 0.00000 -0.00009 -0.00008 -0.00017 1.58845 D42 -0.47706 0.00000 -0.00009 -0.00009 -0.00018 -0.47724 D43 0.65249 0.00000 -0.00007 0.00000 -0.00006 0.65243 D44 -1.42273 0.00000 -0.00003 -0.00003 -0.00006 -1.42279 D45 2.85508 0.00000 -0.00001 -0.00006 -0.00008 2.85500 D46 -1.40273 0.00000 -0.00005 0.00003 -0.00002 -1.40275 D47 2.80523 0.00000 -0.00001 0.00000 -0.00001 2.80522 D48 0.79985 0.00000 0.00000 -0.00003 -0.00003 0.79982 D49 2.77180 0.00000 -0.00006 0.00002 -0.00004 2.77176 D50 0.69658 0.00000 -0.00002 -0.00001 -0.00003 0.69655 D51 -1.30880 0.00000 -0.00001 -0.00004 -0.00005 -1.30885 D52 -2.67389 0.00000 -0.00007 -0.00005 -0.00012 -2.67401 D53 0.30414 0.00000 -0.00004 0.00000 -0.00004 0.30411 D54 0.04736 0.00000 -0.00001 -0.00008 -0.00009 0.04726 D55 3.02539 0.00000 0.00002 -0.00003 -0.00001 3.02538 D56 0.59435 0.00000 -0.00008 -0.00005 -0.00013 0.59422 D57 -1.47179 0.00000 -0.00006 -0.00008 -0.00014 -1.47192 D58 2.73740 0.00000 -0.00006 -0.00007 -0.00013 2.73726 D59 -2.18716 0.00000 -0.00012 -0.00003 -0.00015 -2.18731 D60 2.02990 0.00000 -0.00010 -0.00006 -0.00016 2.02973 D61 -0.04411 0.00000 -0.00011 -0.00005 -0.00016 -0.04427 D62 -0.03351 0.00000 0.00011 0.00006 0.00016 -0.03334 D63 2.02342 0.00000 0.00009 0.00008 0.00018 2.02359 D64 -2.18104 0.00000 0.00008 0.00009 0.00017 -2.18087 D65 2.08684 0.00000 0.00012 0.00004 0.00016 2.08700 D66 -2.13942 0.00000 0.00010 0.00007 0.00017 -2.13925 D67 -0.06070 0.00000 0.00009 0.00007 0.00016 -0.06054 D68 -2.11424 0.00000 0.00010 0.00007 0.00017 -2.11407 D69 -0.05731 0.00000 0.00008 0.00010 0.00018 -0.05713 D70 2.02141 0.00000 0.00007 0.00010 0.00018 2.02159 D71 1.83835 0.00000 -0.00006 0.00001 -0.00004 1.83831 D72 -2.37044 0.00000 -0.00004 0.00003 -0.00001 -2.37045 D73 -0.33106 0.00000 -0.00006 0.00003 -0.00003 -0.33109 D74 -1.14434 0.00000 -0.00009 -0.00004 -0.00013 -1.14447 D75 0.93005 0.00000 -0.00007 -0.00002 -0.00009 0.92996 D76 2.96943 0.00000 -0.00009 -0.00003 -0.00011 2.96931 D77 1.66369 0.00001 0.00014 0.00006 0.00019 1.66388 D78 -1.72516 0.00000 0.00003 0.00000 0.00003 -1.72514 D79 -2.50639 0.00000 0.00010 0.00007 0.00017 -2.50622 D80 0.38794 0.00000 -0.00001 0.00001 0.00000 0.38795 D81 -0.52857 0.00000 0.00008 0.00013 0.00021 -0.52836 D82 2.36576 0.00000 -0.00003 0.00007 0.00004 2.36581 D83 -0.86081 0.00000 0.00005 0.00010 0.00015 -0.86066 D84 -3.05207 0.00000 0.00004 0.00003 0.00006 -3.05201 D85 1.19300 0.00000 0.00001 0.00006 0.00008 1.19308 D86 -2.95863 0.00000 0.00005 0.00010 0.00015 -2.95847 D87 1.13330 0.00000 0.00003 0.00004 0.00006 1.13336 D88 -0.90481 0.00000 0.00001 0.00007 0.00008 -0.90473 D89 1.31469 0.00000 0.00005 0.00007 0.00012 1.31481 D90 -0.87657 0.00000 0.00003 0.00000 0.00003 -0.87654 D91 -2.91468 0.00000 0.00001 0.00004 0.00004 -2.91463 D92 1.03251 -0.00001 -0.00007 -0.00013 -0.00019 1.03232 D93 -1.21846 -0.00001 -0.00006 -0.00009 -0.00015 -1.21861 D94 2.94836 0.00000 -0.00004 -0.00007 -0.00011 2.94825 D95 -3.09599 0.00000 -0.00004 -0.00003 -0.00007 -3.09605 D96 0.93623 0.00000 -0.00003 0.00000 -0.00002 0.93621 D97 -1.18014 0.00001 -0.00001 0.00002 0.00002 -1.18012 D98 -1.02610 0.00000 -0.00003 -0.00009 -0.00012 -1.02622 D99 3.00611 0.00000 -0.00002 -0.00006 -0.00007 3.00604 D100 0.88974 0.00000 0.00000 -0.00004 -0.00004 0.88971 D101 1.29714 0.00000 0.00006 0.00010 0.00016 1.29730 D102 -0.81031 0.00000 0.00006 0.00004 0.00010 -0.81021 D103 -2.83300 0.00000 0.00004 0.00009 0.00013 -2.83286 D104 -0.90649 0.00000 0.00005 0.00004 0.00009 -0.90640 D105 -3.01394 0.00000 0.00005 -0.00002 0.00003 -3.01391 D106 1.24656 0.00000 0.00003 0.00003 0.00006 1.24662 D107 -2.96022 0.00000 0.00006 0.00009 0.00015 -2.96007 D108 1.21551 0.00000 0.00006 0.00002 0.00008 1.21560 D109 -0.80717 0.00000 0.00004 0.00008 0.00012 -0.80705 D110 -2.42303 0.00000 -0.00009 -0.00001 -0.00010 -2.42313 D111 -0.23162 0.00000 -0.00011 -0.00003 -0.00015 -0.23177 D112 1.78977 -0.00001 -0.00010 -0.00005 -0.00015 1.78962 D113 0.96123 0.00000 0.00001 0.00005 0.00006 0.96129 D114 -3.13055 0.00000 -0.00001 0.00003 0.00002 -3.13053 D115 -1.10916 0.00000 0.00001 0.00001 0.00002 -1.10915 D116 -0.95924 0.00000 -0.00002 -0.00005 -0.00008 -0.95932 D117 -3.08671 0.00000 0.00001 -0.00004 -0.00003 -3.08674 D118 1.14751 0.00000 0.00001 -0.00004 -0.00003 1.14748 D119 -3.13831 0.00000 0.00001 -0.00005 -0.00005 -3.13835 D120 1.01741 0.00000 0.00004 -0.00004 0.00000 1.01741 D121 -1.03155 0.00000 0.00004 -0.00004 0.00000 -1.03155 D122 1.20831 -0.00001 -0.00004 -0.00005 -0.00009 1.20822 D123 -0.91916 0.00000 0.00000 -0.00004 -0.00004 -0.91920 D124 -2.96812 0.00000 0.00000 -0.00004 -0.00004 -2.96816 D125 -0.85652 0.00000 -0.00021 -0.00011 -0.00031 -0.85683 D126 -2.93353 0.00000 -0.00021 -0.00010 -0.00031 -2.93384 D127 1.28198 0.00000 -0.00020 -0.00011 -0.00031 1.28167 D128 1.15954 0.00000 -0.00021 -0.00006 -0.00027 1.15927 D129 -0.91747 0.00000 -0.00021 -0.00006 -0.00027 -0.91774 D130 -2.98514 0.00000 -0.00020 -0.00006 -0.00027 -2.98540 D131 -2.99512 0.00000 -0.00019 -0.00009 -0.00028 -2.99540 D132 1.21105 0.00000 -0.00019 -0.00009 -0.00028 1.21077 D133 -0.85662 0.00000 -0.00018 -0.00009 -0.00028 -0.85690 D134 0.91317 0.00000 -0.00005 -0.00003 -0.00008 0.91309 D135 -1.18947 0.00000 -0.00004 -0.00008 -0.00012 -1.18959 D136 3.07391 -0.00001 -0.00004 -0.00010 -0.00014 3.07378 D137 3.02655 0.00000 -0.00004 0.00004 0.00000 3.02655 D138 0.92392 0.00000 -0.00003 -0.00002 -0.00004 0.92387 D139 -1.09589 0.00000 -0.00003 -0.00003 -0.00005 -1.09594 D140 -1.25567 0.00000 -0.00006 0.00004 -0.00002 -1.25570 D141 2.92488 0.00000 -0.00005 -0.00002 -0.00007 2.92481 D142 0.90507 0.00000 -0.00005 -0.00003 -0.00008 0.90499 D143 -2.70452 0.00000 0.00008 -0.00014 -0.00007 -2.70459 D144 1.45554 0.00000 0.00005 -0.00017 -0.00012 1.45542 D145 -0.60584 0.00000 0.00009 -0.00021 -0.00012 -0.60595 D146 2.30876 0.00000 -0.00014 0.00043 0.00028 2.30904 D147 -1.81636 0.00000 -0.00013 0.00038 0.00026 -1.81611 D148 0.23331 0.00000 -0.00016 0.00043 0.00027 0.23357 D149 -0.94674 0.00000 0.00003 -0.00006 -0.00004 -0.94678 D150 1.20640 0.00000 0.00002 -0.00005 -0.00003 1.20637 D151 -3.05534 0.00000 0.00002 -0.00006 -0.00004 -3.05537 D152 1.14704 0.00000 0.00003 -0.00003 0.00000 1.14704 D153 -2.98300 0.00000 0.00002 -0.00002 0.00001 -2.98300 D154 -0.96156 0.00000 0.00003 -0.00002 0.00000 -0.96156 D155 -3.10042 0.00000 0.00001 -0.00003 -0.00002 -3.10044 D156 -0.94728 0.00000 0.00000 -0.00002 -0.00002 -0.94729 D157 1.07417 0.00000 0.00000 -0.00002 -0.00002 1.07415 D158 0.96981 0.00000 0.00002 0.00009 0.00012 0.96992 D159 -1.17275 0.00000 0.00003 0.00009 0.00012 -1.17262 D160 3.07389 0.00000 0.00003 0.00009 0.00011 3.07400 D161 3.10220 0.00000 0.00000 0.00006 0.00006 3.10225 D162 0.95964 0.00000 0.00000 0.00006 0.00006 0.95970 D163 -1.07691 0.00000 0.00000 0.00005 0.00005 -1.07685 D164 -1.15645 0.00000 -0.00001 0.00009 0.00008 -1.15637 D165 2.98418 0.00000 -0.00001 0.00009 0.00009 2.98427 D166 0.94763 0.00000 -0.00001 0.00008 0.00008 0.94771 D167 0.87873 0.00000 0.00002 -0.00013 -0.00012 0.87861 D168 -1.24415 0.00000 0.00002 -0.00016 -0.00014 -1.24429 D169 2.97496 0.00000 0.00001 -0.00013 -0.00011 2.97484 D170 0.32876 0.00000 0.00019 -0.00056 -0.00038 0.32839 D171 2.44129 0.00000 0.00018 -0.00057 -0.00038 2.44091 D172 -1.77930 0.00000 0.00018 -0.00055 -0.00037 -1.77967 D173 -0.79468 0.00000 -0.00013 0.00047 0.00034 -0.79434 D174 -2.86689 0.00000 -0.00014 0.00042 0.00029 -2.86660 D175 1.29441 0.00000 -0.00011 0.00040 0.00029 1.29469 D176 1.31448 0.00000 -0.00015 0.00053 0.00038 1.31486 D177 -0.75773 0.00000 -0.00015 0.00048 0.00033 -0.75740 D178 -2.87963 0.00000 -0.00013 0.00046 0.00033 -2.87929 D179 -2.84319 0.00000 -0.00013 0.00041 0.00029 -2.84291 D180 1.36778 0.00000 -0.00013 0.00037 0.00024 1.36802 D181 -0.75411 0.00000 -0.00011 0.00034 0.00024 -0.75387 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001088 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-2.136960D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5734 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5294 -DE/DX = 0.0 ! ! R3 R(1,28) 1.5485 -DE/DX = 0.0 ! ! R4 R(1,32) 1.5339 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5541 -DE/DX = 0.0 ! ! R6 R(2,6) 1.5671 -DE/DX = 0.0 ! ! R7 R(2,16) 1.0964 -DE/DX = 0.0 ! ! R8 R(3,5) 1.34 -DE/DX = 0.0 ! ! R9 R(3,36) 1.5162 -DE/DX = 0.0 ! ! R10 R(4,36) 1.5582 -DE/DX = 0.0 ! ! R11 R(4,41) 1.0923 -DE/DX = 0.0 ! ! R12 R(4,42) 1.0931 -DE/DX = 0.0 ! ! R13 R(5,7) 1.4985 -DE/DX = 0.0 ! ! R14 R(5,17) 1.086 -DE/DX = 0.0 ! ! R15 R(6,9) 1.5463 -DE/DX = 0.0 ! ! R16 R(6,37) 1.0933 -DE/DX = 0.0 ! ! R17 R(6,38) 1.0958 -DE/DX = 0.0 ! ! R18 R(7,8) 1.5769 -DE/DX = 0.0 ! ! R19 R(7,18) 1.0952 -DE/DX = 0.0 ! ! R20 R(7,19) 1.091 -DE/DX = 0.0 ! ! R21 R(8,10) 1.5834 -DE/DX = 0.0 ! ! R22 R(8,11) 1.5667 -DE/DX = 0.0 ! ! R23 R(8,20) 1.093 -DE/DX = 0.0 ! ! R24 R(9,10) 1.5616 -DE/DX = 0.0 ! ! R25 R(9,15) 1.2262 -DE/DX = 0.0 ! ! R26 R(10,13) 1.5408 -DE/DX = 0.0 ! ! R27 R(10,21) 1.5599 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5464 -DE/DX = 0.0 ! ! R29 R(11,43) 1.8721 -DE/DX = 0.0 ! ! R30 R(11,44) 1.8967 -DE/DX = 0.0 ! ! R31 R(12,14) 1.5333 -DE/DX = 0.0 ! ! R32 R(12,22) 1.0959 -DE/DX = 0.0 ! ! R33 R(12,23) 1.0934 -DE/DX = 0.0 ! ! R34 R(13,14) 1.538 -DE/DX = 0.0 ! ! R35 R(13,24) 1.0954 -DE/DX = 0.0 ! ! R36 R(13,25) 1.0884 -DE/DX = 0.0 ! ! R37 R(14,26) 1.0948 -DE/DX = 0.0 ! ! R38 R(14,27) 1.0956 -DE/DX = 0.0 ! ! R39 R(21,51) 1.0898 -DE/DX = 0.0 ! ! R40 R(21,52) 1.0963 -DE/DX = 0.0 ! ! R41 R(21,53) 1.0888 -DE/DX = 0.0 ! ! R42 R(28,29) 1.0915 -DE/DX = 0.0 ! ! R43 R(28,30) 1.0953 -DE/DX = 0.0 ! ! R44 R(28,31) 1.0949 -DE/DX = 0.0 ! ! R45 R(32,33) 1.0956 -DE/DX = 0.0 ! ! R46 R(32,34) 1.0879 -DE/DX = 0.0 ! ! R47 R(32,35) 1.0958 -DE/DX = 0.0 ! ! R48 R(36,39) 1.0957 -DE/DX = 0.0 ! ! R49 R(36,40) 1.0899 -DE/DX = 0.0 ! ! R50 R(43,45) 1.8263 -DE/DX = 0.0 ! ! R51 R(44,46) 1.8423 -DE/DX = 0.0 ! ! R52 R(45,46) 1.5221 -DE/DX = 0.0 ! ! R53 R(45,47) 1.0931 -DE/DX = 0.0 ! ! R54 R(45,48) 1.0936 -DE/DX = 0.0 ! ! R55 R(46,49) 1.0938 -DE/DX = 0.0 ! ! R56 R(46,50) 1.0924 -DE/DX = 0.0 ! ! A1 A(2,1,3) 95.356 -DE/DX = 0.0 ! ! A2 A(2,1,28) 110.2123 -DE/DX = 0.0 ! ! A3 A(2,1,32) 114.5892 -DE/DX = 0.0 ! ! A4 A(3,1,28) 112.7622 -DE/DX = 0.0 ! ! A5 A(3,1,32) 116.8455 -DE/DX = 0.0 ! ! A6 A(28,1,32) 106.8522 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.0248 -DE/DX = 0.0 ! ! A8 A(1,2,6) 114.4983 -DE/DX = 0.0 ! ! A9 A(1,2,16) 110.3269 -DE/DX = 0.0 ! ! A10 A(4,2,6) 113.2815 -DE/DX = 0.0 ! ! A11 A(4,2,16) 110.4125 -DE/DX = 0.0 ! ! A12 A(6,2,16) 105.3943 -DE/DX = 0.0 ! ! A13 A(1,3,5) 123.9639 -DE/DX = 0.0 ! ! A14 A(1,3,36) 106.1468 -DE/DX = 0.0 ! ! A15 A(5,3,36) 126.3892 -DE/DX = 0.0 ! ! A16 A(2,4,36) 104.9339 -DE/DX = 0.0 ! ! A17 A(2,4,41) 111.6689 -DE/DX = 0.0 ! ! A18 A(2,4,42) 110.3112 -DE/DX = 0.0 ! ! A19 A(36,4,41) 112.285 -DE/DX = 0.0 ! ! A20 A(36,4,42) 111.1167 -DE/DX = 0.0 ! ! A21 A(41,4,42) 106.6037 -DE/DX = 0.0 ! ! A22 A(3,5,7) 126.0679 -DE/DX = 0.0 ! ! A23 A(3,5,17) 118.3006 -DE/DX = 0.0 ! ! A24 A(7,5,17) 115.0294 -DE/DX = 0.0 ! ! A25 A(2,6,9) 122.1559 -DE/DX = 0.0 ! ! A26 A(2,6,37) 107.7069 -DE/DX = 0.0 ! ! A27 A(2,6,38) 107.2922 -DE/DX = 0.0 ! ! A28 A(9,6,37) 103.1739 -DE/DX = 0.0 ! ! A29 A(9,6,38) 108.6142 -DE/DX = 0.0 ! ! A30 A(37,6,38) 107.0106 -DE/DX = 0.0 ! ! A31 A(5,7,8) 113.3966 -DE/DX = 0.0 ! ! A32 A(5,7,18) 109.1131 -DE/DX = 0.0 ! ! A33 A(5,7,19) 110.7187 -DE/DX = 0.0 ! ! A34 A(8,7,18) 106.766 -DE/DX = 0.0 ! ! A35 A(8,7,19) 110.0744 -DE/DX = 0.0 ! ! A36 A(18,7,19) 106.4565 -DE/DX = 0.0 ! ! A37 A(7,8,10) 113.5219 -DE/DX = 0.0 ! ! A38 A(7,8,11) 108.4298 -DE/DX = 0.0 ! ! A39 A(7,8,20) 107.2397 -DE/DX = 0.0 ! ! A40 A(10,8,11) 112.3082 -DE/DX = 0.0 ! ! A41 A(10,8,20) 106.7651 -DE/DX = 0.0 ! ! A42 A(11,8,20) 108.3299 -DE/DX = 0.0 ! ! A43 A(6,9,10) 124.1655 -DE/DX = 0.0 ! ! A44 A(6,9,15) 118.2302 -DE/DX = 0.0 ! ! A45 A(10,9,15) 116.1799 -DE/DX = 0.0 ! ! A46 A(8,10,9) 108.9798 -DE/DX = 0.0 ! ! A47 A(8,10,13) 110.3749 -DE/DX = 0.0 ! ! A48 A(8,10,21) 113.1128 -DE/DX = 0.0 ! ! A49 A(9,10,13) 116.3781 -DE/DX = 0.0 ! ! A50 A(9,10,21) 99.5852 -DE/DX = 0.0 ! ! A51 A(13,10,21) 108.103 -DE/DX = 0.0 ! ! A52 A(8,11,12) 110.7432 -DE/DX = 0.0 ! ! A53 A(8,11,43) 109.8232 -DE/DX = 0.0 ! ! A54 A(8,11,44) 111.8109 -DE/DX = 0.0 ! ! A55 A(12,11,43) 109.2495 -DE/DX = 0.0 ! ! A56 A(12,11,44) 110.2339 -DE/DX = 0.0 ! ! A57 A(43,11,44) 104.7965 -DE/DX = 0.0 ! ! A58 A(11,12,14) 113.3685 -DE/DX = 0.0 ! ! A59 A(11,12,22) 107.8579 -DE/DX = 0.0 ! ! A60 A(11,12,23) 109.6178 -DE/DX = 0.0 ! ! A61 A(14,12,22) 108.7512 -DE/DX = 0.0 ! ! A62 A(14,12,23) 110.3571 -DE/DX = 0.0 ! ! A63 A(22,12,23) 106.6317 -DE/DX = 0.0 ! ! A64 A(10,13,14) 112.1778 -DE/DX = 0.0 ! ! A65 A(10,13,24) 109.8734 -DE/DX = 0.0 ! ! A66 A(10,13,25) 110.2078 -DE/DX = 0.0 ! ! A67 A(14,13,24) 109.379 -DE/DX = 0.0 ! ! A68 A(14,13,25) 108.2633 -DE/DX = 0.0 ! ! A69 A(24,13,25) 106.7791 -DE/DX = 0.0 ! ! A70 A(12,14,13) 111.8187 -DE/DX = 0.0 ! ! A71 A(12,14,26) 109.7318 -DE/DX = 0.0 ! ! A72 A(12,14,27) 108.8317 -DE/DX = 0.0 ! ! A73 A(13,14,26) 110.801 -DE/DX = 0.0 ! ! A74 A(13,14,27) 109.2766 -DE/DX = 0.0 ! ! A75 A(26,14,27) 106.2034 -DE/DX = 0.0 ! ! A76 A(10,21,51) 110.8738 -DE/DX = 0.0 ! ! A77 A(10,21,52) 109.157 -DE/DX = 0.0 ! ! A78 A(10,21,53) 112.8468 -DE/DX = 0.0 ! ! A79 A(51,21,52) 108.1215 -DE/DX = 0.0 ! ! A80 A(51,21,53) 108.9443 -DE/DX = 0.0 ! ! A81 A(52,21,53) 106.7109 -DE/DX = 0.0 ! ! A82 A(1,28,29) 114.0338 -DE/DX = 0.0 ! ! A83 A(1,28,30) 109.9156 -DE/DX = 0.0 ! ! A84 A(1,28,31) 109.7385 -DE/DX = 0.0 ! ! A85 A(29,28,30) 107.535 -DE/DX = 0.0 ! ! A86 A(29,28,31) 107.5576 -DE/DX = 0.0 ! ! A87 A(30,28,31) 107.8496 -DE/DX = 0.0 ! ! A88 A(1,32,33) 109.4274 -DE/DX = 0.0 ! ! A89 A(1,32,34) 113.3875 -DE/DX = 0.0 ! ! A90 A(1,32,35) 110.1001 -DE/DX = 0.0 ! ! A91 A(33,32,34) 107.9572 -DE/DX = 0.0 ! ! A92 A(33,32,35) 107.408 -DE/DX = 0.0 ! ! A93 A(34,32,35) 108.3667 -DE/DX = 0.0 ! ! A94 A(3,36,4) 102.7608 -DE/DX = 0.0 ! ! A95 A(3,36,39) 110.256 -DE/DX = 0.0 ! ! A96 A(3,36,40) 113.6575 -DE/DX = 0.0 ! ! A97 A(4,36,39) 111.0046 -DE/DX = 0.0 ! ! A98 A(4,36,40) 113.2743 -DE/DX = 0.0 ! ! A99 A(39,36,40) 105.9899 -DE/DX = 0.0 ! ! A100 A(11,43,45) 95.0845 -DE/DX = 0.0 ! ! A101 A(11,44,46) 99.2314 -DE/DX = 0.0 ! ! A102 A(43,45,46) 107.3386 -DE/DX = 0.0 ! ! A103 A(43,45,47) 110.2511 -DE/DX = 0.0 ! ! A104 A(43,45,48) 107.3594 -DE/DX = 0.0 ! ! A105 A(46,45,47) 111.5016 -DE/DX = 0.0 ! ! A106 A(46,45,48) 111.5965 -DE/DX = 0.0 ! ! A107 A(47,45,48) 108.7078 -DE/DX = 0.0 ! ! A108 A(44,46,45) 108.9232 -DE/DX = 0.0 ! ! A109 A(44,46,49) 107.7301 -DE/DX = 0.0 ! ! A110 A(44,46,50) 108.9051 -DE/DX = 0.0 ! ! A111 A(45,46,49) 111.4583 -DE/DX = 0.0 ! ! A112 A(45,46,50) 110.6674 -DE/DX = 0.0 ! ! A113 A(49,46,50) 109.0777 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 47.5816 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -75.8701 -DE/DX = 0.0 ! ! D3 D(3,1,2,16) 165.4507 -DE/DX = 0.0 ! ! D4 D(28,1,2,4) -69.0737 -DE/DX = 0.0 ! ! D5 D(28,1,2,6) 167.4746 -DE/DX = 0.0 ! ! D6 D(28,1,2,16) 48.7954 -DE/DX = 0.0 ! ! D7 D(32,1,2,4) 170.3812 -DE/DX = 0.0 ! ! D8 D(32,1,2,6) 46.9296 -DE/DX = 0.0 ! ! D9 D(32,1,2,16) -71.7496 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) 109.2176 -DE/DX = 0.0 ! ! D11 D(2,1,3,36) -50.7838 -DE/DX = 0.0 ! ! D12 D(28,1,3,5) -136.2215 -DE/DX = 0.0 ! ! D13 D(28,1,3,36) 63.7771 -DE/DX = 0.0 ! ! D14 D(32,1,3,5) -11.838 -DE/DX = 0.0 ! ! D15 D(32,1,3,36) -171.8393 -DE/DX = 0.0 ! ! D16 D(2,1,28,29) 55.205 -DE/DX = 0.0 ! ! D17 D(2,1,28,30) -65.6212 -DE/DX = 0.0 ! ! D18 D(2,1,28,31) 175.9304 -DE/DX = 0.0 ! ! D19 D(3,1,28,29) -50.0046 -DE/DX = 0.0 ! ! D20 D(3,1,28,30) -170.8308 -DE/DX = 0.0 ! ! D21 D(3,1,28,31) 70.7208 -DE/DX = 0.0 ! ! D22 D(32,1,28,29) -179.7069 -DE/DX = 0.0 ! ! D23 D(32,1,28,30) 59.4669 -DE/DX = 0.0 ! ! D24 D(32,1,28,31) -58.9815 -DE/DX = 0.0 ! ! D25 D(2,1,32,33) 66.4985 -DE/DX = 0.0 ! ! D26 D(2,1,32,34) -54.0799 -DE/DX = 0.0 ! ! D27 D(2,1,32,35) -175.6696 -DE/DX = 0.0 ! ! D28 D(3,1,32,33) 176.7819 -DE/DX = 0.0 ! ! D29 D(3,1,32,34) 56.2035 -DE/DX = 0.0 ! ! D30 D(3,1,32,35) -65.3863 -DE/DX = 0.0 ! ! D31 D(28,1,32,33) -55.8874 -DE/DX = 0.0 ! ! D32 D(28,1,32,34) -176.4658 -DE/DX = 0.0 ! ! D33 D(28,1,32,35) 61.9444 -DE/DX = 0.0 ! ! D34 D(1,2,4,36) -29.2805 -DE/DX = 0.0 ! ! D35 D(1,2,4,41) -151.17 -DE/DX = 0.0 ! ! D36 D(1,2,4,42) 90.4753 -DE/DX = 0.0 ! ! D37 D(6,2,4,36) 94.9747 -DE/DX = 0.0 ! ! D38 D(6,2,4,41) -26.9149 -DE/DX = 0.0 ! ! D39 D(6,2,4,42) -145.2695 -DE/DX = 0.0 ! ! D40 D(16,2,4,36) -147.0894 -DE/DX = 0.0 ! ! D41 D(16,2,4,41) 91.021 -DE/DX = 0.0 ! ! D42 D(16,2,4,42) -27.3336 -DE/DX = 0.0 ! ! D43 D(1,2,6,9) 37.385 -DE/DX = 0.0 ! ! D44 D(1,2,6,37) -81.5165 -DE/DX = 0.0 ! ! D45 D(1,2,6,38) 163.5838 -DE/DX = 0.0 ! ! D46 D(4,2,6,9) -80.3705 -DE/DX = 0.0 ! ! D47 D(4,2,6,37) 160.728 -DE/DX = 0.0 ! ! D48 D(4,2,6,38) 45.8283 -DE/DX = 0.0 ! ! D49 D(16,2,6,9) 158.8125 -DE/DX = 0.0 ! ! D50 D(16,2,6,37) 39.911 -DE/DX = 0.0 ! ! D51 D(16,2,6,38) -74.9887 -DE/DX = 0.0 ! ! D52 D(1,3,5,7) -153.2023 -DE/DX = 0.0 ! ! D53 D(1,3,5,17) 17.4262 -DE/DX = 0.0 ! ! D54 D(36,3,5,7) 2.7134 -DE/DX = 0.0 ! ! D55 D(36,3,5,17) 173.3419 -DE/DX = 0.0 ! ! D56 D(1,3,36,4) 34.0535 -DE/DX = 0.0 ! ! D57 D(1,3,36,39) -84.3271 -DE/DX = 0.0 ! ! D58 D(1,3,36,40) 156.8413 -DE/DX = 0.0 ! ! D59 D(5,3,36,4) -125.3149 -DE/DX = 0.0 ! ! D60 D(5,3,36,39) 116.3045 -DE/DX = 0.0 ! ! D61 D(5,3,36,40) -2.5272 -DE/DX = 0.0 ! ! D62 D(2,4,36,3) -1.9198 -DE/DX = 0.0 ! ! D63 D(2,4,36,39) 115.9334 -DE/DX = 0.0 ! ! D64 D(2,4,36,40) -124.9645 -DE/DX = 0.0 ! ! D65 D(41,4,36,3) 119.5671 -DE/DX = 0.0 ! ! D66 D(41,4,36,39) -122.5798 -DE/DX = 0.0 ! ! D67 D(41,4,36,40) -3.4777 -DE/DX = 0.0 ! ! D68 D(42,4,36,3) -121.1369 -DE/DX = 0.0 ! ! D69 D(42,4,36,39) -3.2837 -DE/DX = 0.0 ! ! D70 D(42,4,36,40) 115.8184 -DE/DX = 0.0 ! ! D71 D(3,5,7,8) 105.3298 -DE/DX = 0.0 ! ! D72 D(3,5,7,18) -135.8162 -DE/DX = 0.0 ! ! D73 D(3,5,7,19) -18.9685 -DE/DX = 0.0 ! ! D74 D(17,5,7,8) -65.566 -DE/DX = 0.0 ! ! D75 D(17,5,7,18) 53.2881 -DE/DX = 0.0 ! ! D76 D(17,5,7,19) 170.1357 -DE/DX = 0.0 ! ! D77 D(2,6,9,10) 95.3225 -DE/DX = 0.0 ! ! D78 D(2,6,9,15) -98.8445 -DE/DX = 0.0 ! ! D79 D(37,6,9,10) -143.6054 -DE/DX = 0.0 ! ! D80 D(37,6,9,15) 22.2276 -DE/DX = 0.0 ! ! D81 D(38,6,9,10) -30.2847 -DE/DX = 0.0 ! ! D82 D(38,6,9,15) 135.5483 -DE/DX = 0.0 ! ! D83 D(5,7,8,10) -49.3209 -DE/DX = 0.0 ! ! D84 D(5,7,8,11) -174.8709 -DE/DX = 0.0 ! ! D85 D(5,7,8,20) 68.354 -DE/DX = 0.0 ! ! D86 D(18,7,8,10) -169.5168 -DE/DX = 0.0 ! ! D87 D(18,7,8,11) 64.9333 -DE/DX = 0.0 ! ! D88 D(18,7,8,20) -51.8418 -DE/DX = 0.0 ! ! D89 D(19,7,8,10) 75.3263 -DE/DX = 0.0 ! ! D90 D(19,7,8,11) -50.2236 -DE/DX = 0.0 ! ! D91 D(19,7,8,20) -166.9987 -DE/DX = 0.0 ! ! D92 D(7,8,10,9) 59.1587 -DE/DX = 0.0 ! ! D93 D(7,8,10,13) -69.8125 -DE/DX = 0.0 ! ! D94 D(7,8,10,21) 168.9287 -DE/DX = 0.0 ! ! D95 D(11,8,10,9) -177.387 -DE/DX = 0.0 ! ! D96 D(11,8,10,13) 53.6419 -DE/DX = 0.0 ! ! D97 D(11,8,10,21) -67.6169 -DE/DX = 0.0 ! ! D98 D(20,8,10,9) -58.7914 -DE/DX = 0.0 ! ! D99 D(20,8,10,13) 172.2374 -DE/DX = 0.0 ! ! D100 D(20,8,10,21) 50.9786 -DE/DX = 0.0 ! ! D101 D(7,8,11,12) 74.3206 -DE/DX = 0.0 ! ! D102 D(7,8,11,43) -46.4275 -DE/DX = 0.0 ! ! D103 D(7,8,11,44) -162.3188 -DE/DX = 0.0 ! ! D104 D(10,8,11,12) -51.938 -DE/DX = 0.0 ! ! D105 D(10,8,11,43) -172.6861 -DE/DX = 0.0 ! ! D106 D(10,8,11,44) 71.4226 -DE/DX = 0.0 ! ! D107 D(20,8,11,12) -169.6081 -DE/DX = 0.0 ! ! D108 D(20,8,11,43) 69.6438 -DE/DX = 0.0 ! ! D109 D(20,8,11,44) -46.2475 -DE/DX = 0.0 ! ! D110 D(6,9,10,8) -138.8294 -DE/DX = 0.0 ! ! D111 D(6,9,10,13) -13.2709 -DE/DX = 0.0 ! ! D112 D(6,9,10,21) 102.5461 -DE/DX = 0.0 ! ! D113 D(15,9,10,8) 55.0741 -DE/DX = 0.0 ! ! D114 D(15,9,10,13) -179.3674 -DE/DX = 0.0 ! ! D115 D(15,9,10,21) -63.5504 -DE/DX = 0.0 ! ! D116 D(8,10,13,14) -54.9604 -DE/DX = 0.0 ! ! D117 D(8,10,13,24) -176.8556 -DE/DX = 0.0 ! ! D118 D(8,10,13,25) 65.7477 -DE/DX = 0.0 ! ! D119 D(9,10,13,14) -179.8117 -DE/DX = 0.0 ! ! D120 D(9,10,13,24) 58.2931 -DE/DX = 0.0 ! ! D121 D(9,10,13,25) -59.1036 -DE/DX = 0.0 ! ! D122 D(21,10,13,14) 69.2312 -DE/DX = 0.0 ! ! D123 D(21,10,13,24) -52.664 -DE/DX = 0.0 ! ! D124 D(21,10,13,25) -170.0607 -DE/DX = 0.0 ! ! D125 D(8,10,21,51) -49.0749 -DE/DX = 0.0 ! ! D126 D(8,10,21,52) -168.0789 -DE/DX = 0.0 ! ! D127 D(8,10,21,53) 73.4523 -DE/DX = 0.0 ! ! D128 D(9,10,21,51) 66.437 -DE/DX = 0.0 ! ! D129 D(9,10,21,52) -52.567 -DE/DX = 0.0 ! ! D130 D(9,10,21,53) -171.0358 -DE/DX = 0.0 ! ! D131 D(13,10,21,51) -171.6079 -DE/DX = 0.0 ! ! D132 D(13,10,21,52) 69.3881 -DE/DX = 0.0 ! ! D133 D(13,10,21,53) -49.0807 -DE/DX = 0.0 ! ! D134 D(8,11,12,14) 52.3207 -DE/DX = 0.0 ! ! D135 D(8,11,12,22) -68.1514 -DE/DX = 0.0 ! ! D136 D(8,11,12,23) 176.1222 -DE/DX = 0.0 ! ! D137 D(43,11,12,14) 173.4086 -DE/DX = 0.0 ! ! D138 D(43,11,12,22) 52.9365 -DE/DX = 0.0 ! ! D139 D(43,11,12,23) -62.7898 -DE/DX = 0.0 ! ! D140 D(44,11,12,14) -71.9448 -DE/DX = 0.0 ! ! D141 D(44,11,12,22) 167.5831 -DE/DX = 0.0 ! ! D142 D(44,11,12,23) 51.8567 -DE/DX = 0.0 ! ! D143 D(8,11,43,45) -154.9578 -DE/DX = 0.0 ! ! D144 D(12,11,43,45) 83.3965 -DE/DX = 0.0 ! ! D145 D(44,11,43,45) -34.7119 -DE/DX = 0.0 ! ! D146 D(8,11,44,46) 132.282 -DE/DX = 0.0 ! ! D147 D(12,11,44,46) -104.07 -DE/DX = 0.0 ! ! D148 D(43,11,44,46) 13.3676 -DE/DX = 0.0 ! ! D149 D(11,12,14,13) -54.2441 -DE/DX = 0.0 ! ! D150 D(11,12,14,26) 69.1219 -DE/DX = 0.0 ! ! D151 D(11,12,14,27) -175.058 -DE/DX = 0.0 ! ! D152 D(22,12,14,13) 65.7206 -DE/DX = 0.0 ! ! D153 D(22,12,14,26) -170.9134 -DE/DX = 0.0 ! ! D154 D(22,12,14,27) -55.0933 -DE/DX = 0.0 ! ! D155 D(23,12,14,13) -177.6409 -DE/DX = 0.0 ! ! D156 D(23,12,14,26) -54.2749 -DE/DX = 0.0 ! ! D157 D(23,12,14,27) 61.5451 -DE/DX = 0.0 ! ! D158 D(10,13,14,12) 55.5659 -DE/DX = 0.0 ! ! D159 D(10,13,14,26) -67.1935 -DE/DX = 0.0 ! ! D160 D(10,13,14,27) 176.121 -DE/DX = 0.0 ! ! D161 D(24,13,14,12) 177.7428 -DE/DX = 0.0 ! ! D162 D(24,13,14,26) 54.9834 -DE/DX = 0.0 ! ! D163 D(24,13,14,27) -61.7022 -DE/DX = 0.0 ! ! D164 D(25,13,14,12) -66.2596 -DE/DX = 0.0 ! ! D165 D(25,13,14,26) 170.9809 -DE/DX = 0.0 ! ! D166 D(25,13,14,27) 54.2954 -DE/DX = 0.0 ! ! D167 D(11,43,45,46) 50.3474 -DE/DX = 0.0 ! ! D168 D(11,43,45,47) -71.2845 -DE/DX = 0.0 ! ! D169 D(11,43,45,48) 170.4524 -DE/DX = 0.0 ! ! D170 D(11,44,46,45) 18.8368 -DE/DX = 0.0 ! ! D171 D(11,44,46,49) 139.8756 -DE/DX = 0.0 ! ! D172 D(11,44,46,50) -101.9465 -DE/DX = 0.0 ! ! D173 D(43,45,46,44) -45.5316 -DE/DX = 0.0 ! ! D174 D(43,45,46,49) -164.2604 -DE/DX = 0.0 ! ! D175 D(43,45,46,50) 74.164 -DE/DX = 0.0 ! ! D176 D(47,45,46,44) 75.3139 -DE/DX = 0.0 ! ! D177 D(47,45,46,49) -43.4149 -DE/DX = 0.0 ! ! D178 D(47,45,46,50) -164.9904 -DE/DX = 0.0 ! ! D179 D(48,45,46,44) -162.9029 -DE/DX = 0.0 ! ! D180 D(48,45,46,49) 78.3683 -DE/DX = 0.0 ! ! D181 D(48,45,46,50) -43.2073 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774133 -0.636707 -0.438588 2 6 0 3.643436 0.680381 0.412134 3 6 0 2.464313 -1.254662 0.052872 4 6 0 3.275121 0.149338 1.825488 5 6 0 1.369225 -1.390895 -0.707320 6 6 0 2.610247 1.716480 -0.148878 7 6 0 -0.045487 -1.440464 -0.215668 8 6 0 -0.850382 -0.112314 -0.489238 9 6 0 1.276031 1.279749 -0.797160 10 6 0 -0.083840 1.196314 -0.034034 11 6 0 -2.259900 -0.240025 0.182749 12 6 0 -2.150127 -0.091900 1.718070 13 6 0 -0.011608 1.268322 1.503429 14 6 0 -1.401513 1.172846 2.155060 15 8 0 1.213325 1.234192 -2.020946 16 1 0 4.602027 1.211763 0.441116 17 1 0 1.478741 -1.319682 -1.785396 18 1 0 -0.577531 -2.244913 -0.734658 19 1 0 -0.076406 -1.684899 0.847139 20 1 0 -0.990742 -0.035479 -1.570447 21 6 0 -0.752052 2.508057 -0.549838 22 1 0 -1.616080 -0.968035 2.102880 23 1 0 -3.149296 -0.114785 2.161445 24 1 0 0.470225 2.203004 1.810208 25 1 0 0.602534 0.456812 1.889380 26 1 0 -2.002362 2.057556 1.920770 27 1 0 -1.289858 1.158949 3.244891 28 6 0 5.020300 -1.440391 0.007630 29 1 0 5.041003 -1.672819 1.073890 30 1 0 5.930447 -0.877238 -0.225093 31 1 0 5.063630 -2.388625 -0.538013 32 6 0 3.908937 -0.409818 -1.949578 33 1 0 4.862510 0.087034 -2.159829 34 1 0 3.112492 0.202469 -2.367068 35 1 0 3.917205 -1.371110 -2.475460 36 6 0 2.504889 -1.180276 1.566741 37 1 0 3.102818 2.278508 -0.946902 38 1 0 2.391862 2.427214 0.656079 39 1 0 3.052838 -2.037263 1.974118 40 1 0 1.519733 -1.204929 2.032404 41 1 0 2.677148 0.872329 2.384796 42 1 0 4.180370 -0.027685 2.412115 43 16 0 -3.008733 -1.906824 -0.224543 44 16 0 -3.489260 1.026168 -0.512214 45 6 0 -4.739087 -1.364148 -0.008005 46 6 0 -4.920654 -0.091325 -0.822787 47 1 0 -4.953268 -1.196133 1.050694 48 1 0 -5.381895 -2.170366 -0.372262 49 1 0 -5.829737 0.443296 -0.532583 50 1 0 -4.966169 -0.319917 -1.889991 51 1 0 -0.960618 2.443725 -1.617584 52 1 0 -0.067777 3.348843 -0.386109 53 1 0 -1.674430 2.747959 -0.023322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991875 0.1482366 0.1416288 ********************************************************************** 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) (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) (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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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 -- -88.87765 -88.87222 -19.13050 -10.27543 -10.25838 Alpha occ. eigenvalues -- -10.22373 -10.22045 -10.20880 -10.20653 -10.19796 Alpha occ. eigenvalues -- -10.19715 -10.18979 -10.18880 -10.18799 -10.18657 Alpha occ. eigenvalues -- -10.18339 -10.18231 -10.18188 -10.18121 -10.17767 Alpha occ. eigenvalues -- -10.17505 -10.17129 -10.16195 -7.93872 -7.93292 Alpha occ. eigenvalues -- -5.90373 -5.90039 -5.89813 -5.89451 -5.89328 Alpha occ. eigenvalues -- -5.88745 -1.03410 -0.86828 -0.85924 -0.82711 Alpha occ. eigenvalues -- -0.78894 -0.77430 -0.75691 -0.75511 -0.73558 Alpha occ. eigenvalues -- -0.72885 -0.70240 -0.67400 -0.67227 -0.65727 Alpha occ. eigenvalues -- -0.64509 -0.62009 -0.60034 -0.58967 -0.58435 Alpha occ. eigenvalues -- -0.55561 -0.52020 -0.50716 -0.50033 -0.48926 Alpha occ. eigenvalues -- -0.48093 -0.47314 -0.47080 -0.45635 -0.45393 Alpha occ. eigenvalues -- -0.44208 -0.43969 -0.43537 -0.43099 -0.41956 Alpha occ. eigenvalues -- -0.41493 -0.40595 -0.40052 -0.39895 -0.39422 Alpha occ. eigenvalues -- -0.38991 -0.38491 -0.37836 -0.37333 -0.36849 Alpha occ. eigenvalues -- -0.36487 -0.36187 -0.35833 -0.35068 -0.34471 Alpha occ. eigenvalues -- -0.33974 -0.33506 -0.33364 -0.32583 -0.32128 Alpha occ. eigenvalues -- -0.31978 -0.31505 -0.30339 -0.30135 -0.29275 Alpha occ. eigenvalues -- -0.28926 -0.23832 -0.23273 -0.23174 -0.22485 Alpha virt. eigenvalues -- -0.01827 0.00337 0.01493 0.04269 0.06486 Alpha virt. eigenvalues -- 0.07002 0.07673 0.08277 0.09899 0.10418 Alpha virt. eigenvalues -- 0.11321 0.11917 0.12240 0.12810 0.13725 Alpha virt. eigenvalues -- 0.14165 0.14542 0.14674 0.14939 0.15441 Alpha virt. eigenvalues -- 0.16244 0.16359 0.16758 0.17482 0.17853 Alpha virt. eigenvalues -- 0.18249 0.18723 0.18861 0.19182 0.19579 Alpha virt. eigenvalues -- 0.19719 0.20223 0.21303 0.21507 0.21843 Alpha virt. eigenvalues -- 0.22245 0.22409 0.22860 0.23722 0.23953 Alpha virt. eigenvalues -- 0.24191 0.24408 0.25085 0.25177 0.25986 Alpha virt. eigenvalues -- 0.26215 0.27102 0.27847 0.27941 0.28291 Alpha virt. eigenvalues -- 0.29609 0.30830 0.31188 0.33042 0.34085 Alpha virt. eigenvalues -- 0.36066 0.37053 0.37334 0.38779 0.40330 Alpha virt. eigenvalues -- 0.40658 0.41805 0.42673 0.44328 0.45619 Alpha virt. eigenvalues -- 0.46459 0.47477 0.49470 0.50461 0.50809 Alpha virt. eigenvalues -- 0.51484 0.52339 0.53003 0.53494 0.53583 Alpha virt. eigenvalues -- 0.54742 0.55592 0.57143 0.57826 0.58191 Alpha virt. eigenvalues -- 0.58908 0.59684 0.60004 0.60537 0.61701 Alpha virt. eigenvalues -- 0.62361 0.62804 0.63573 0.63726 0.65267 Alpha virt. eigenvalues -- 0.65675 0.66645 0.67168 0.67689 0.68576 Alpha virt. eigenvalues -- 0.68786 0.70337 0.71007 0.71587 0.72295 Alpha virt. eigenvalues -- 0.72444 0.73310 0.74657 0.75210 0.76546 Alpha virt. eigenvalues -- 0.77021 0.77291 0.78950 0.79663 0.80463 Alpha virt. eigenvalues -- 0.80695 0.81684 0.82367 0.82737 0.83833 Alpha virt. eigenvalues -- 0.83929 0.84194 0.84919 0.85391 0.85854 Alpha virt. eigenvalues -- 0.86156 0.86179 0.86894 0.87281 0.87716 Alpha virt. eigenvalues -- 0.88520 0.88886 0.89055 0.89327 0.90008 Alpha virt. eigenvalues -- 0.90241 0.90566 0.91120 0.92274 0.92480 Alpha virt. eigenvalues -- 0.93162 0.93701 0.94467 0.94676 0.94955 Alpha virt. eigenvalues -- 0.95299 0.96359 0.96627 0.96892 0.98214 Alpha virt. eigenvalues -- 0.98678 0.98714 0.99989 1.00617 1.00976 Alpha virt. eigenvalues -- 1.01671 1.02311 1.02461 1.03536 1.04552 Alpha virt. eigenvalues -- 1.04797 1.06168 1.06725 1.07833 1.10308 Alpha virt. eigenvalues -- 1.11049 1.12247 1.13914 1.14733 1.15414 Alpha virt. eigenvalues -- 1.18920 1.20188 1.20739 1.24041 1.24563 Alpha virt. eigenvalues -- 1.26859 1.27950 1.29641 1.30508 1.32691 Alpha virt. eigenvalues -- 1.33291 1.34110 1.37922 1.40033 1.41423 Alpha virt. eigenvalues -- 1.41806 1.42486 1.43893 1.45168 1.46166 Alpha virt. eigenvalues -- 1.48503 1.49350 1.51645 1.52720 1.53749 Alpha virt. eigenvalues -- 1.55934 1.57330 1.58721 1.59306 1.60683 Alpha virt. eigenvalues -- 1.62052 1.63882 1.64611 1.65083 1.66755 Alpha virt. eigenvalues -- 1.68572 1.69460 1.70680 1.71611 1.73405 Alpha virt. eigenvalues -- 1.74439 1.74829 1.76365 1.76928 1.77828 Alpha virt. eigenvalues -- 1.78292 1.78720 1.80500 1.81571 1.81933 Alpha virt. eigenvalues -- 1.82683 1.84173 1.85063 1.85821 1.85974 Alpha virt. eigenvalues -- 1.87058 1.87715 1.88434 1.89172 1.89891 Alpha virt. eigenvalues -- 1.90462 1.91077 1.92025 1.93099 1.94427 Alpha virt. eigenvalues -- 1.94721 1.95092 1.96391 1.97677 1.98368 Alpha virt. eigenvalues -- 1.98513 2.00013 2.01045 2.01895 2.03311 Alpha virt. eigenvalues -- 2.04121 2.04681 2.05173 2.05466 2.05874 Alpha virt. eigenvalues -- 2.06408 2.07124 2.07536 2.08515 2.09126 Alpha virt. eigenvalues -- 2.09422 2.11596 2.12204 2.12653 2.13863 Alpha virt. eigenvalues -- 2.14396 2.14706 2.15279 2.16014 2.16886 Alpha virt. eigenvalues -- 2.17473 2.18676 2.19751 2.20190 2.20495 Alpha virt. eigenvalues -- 2.21761 2.23508 2.24022 2.24844 2.25003 Alpha virt. eigenvalues -- 2.26342 2.26760 2.28087 2.28356 2.30014 Alpha virt. eigenvalues -- 2.31057 2.31566 2.33053 2.33812 2.34584 Alpha virt. eigenvalues -- 2.35973 2.37329 2.38433 2.38703 2.40594 Alpha virt. eigenvalues -- 2.40906 2.41239 2.42268 2.43444 2.44197 Alpha virt. eigenvalues -- 2.45321 2.46764 2.46997 2.48504 2.48798 Alpha virt. eigenvalues -- 2.49233 2.49677 2.50548 2.51018 2.52931 Alpha virt. eigenvalues -- 2.54539 2.54814 2.55413 2.58175 2.58707 Alpha virt. eigenvalues -- 2.59718 2.61418 2.61873 2.63295 2.64542 Alpha virt. eigenvalues -- 2.65209 2.66493 2.66994 2.68177 2.68779 Alpha virt. eigenvalues -- 2.69302 2.69722 2.70024 2.71540 2.71818 Alpha virt. eigenvalues -- 2.73338 2.74055 2.75044 2.75324 2.76223 Alpha virt. eigenvalues -- 2.77808 2.79029 2.79399 2.80379 2.80731 Alpha virt. eigenvalues -- 2.81709 2.82197 2.84051 2.84533 2.85275 Alpha virt. eigenvalues -- 2.86228 2.87672 2.88507 2.88765 2.90209 Alpha virt. eigenvalues -- 2.91156 2.91535 2.92575 2.93142 2.94251 Alpha virt. eigenvalues -- 2.94522 2.95501 2.97843 2.99904 3.02169 Alpha virt. eigenvalues -- 3.03729 3.05166 3.06753 3.10744 3.14264 Alpha virt. eigenvalues -- 3.21403 3.22690 3.24363 3.25717 3.26596 Alpha virt. eigenvalues -- 3.28683 3.30249 3.32797 3.34441 3.35133 Alpha virt. eigenvalues -- 3.37438 3.37899 3.39109 3.43029 3.43737 Alpha virt. eigenvalues -- 3.44340 3.44753 3.45479 3.46059 3.47238 Alpha virt. eigenvalues -- 3.47722 3.49137 3.50245 3.50844 3.51434 Alpha virt. eigenvalues -- 3.51680 3.54165 3.55660 3.58038 3.59614 Alpha virt. eigenvalues -- 3.93841 4.00848 4.14759 4.21625 4.28817 Alpha virt. eigenvalues -- 4.34907 4.37002 4.39784 4.46085 4.46866 Alpha virt. eigenvalues -- 4.54523 4.56390 4.57779 4.58573 4.63600 Alpha virt. eigenvalues -- 4.67697 4.73365 4.75372 4.77624 4.83042 Alpha virt. eigenvalues -- 4.85933 4.90862 4.94914 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.000120 2 C -0.053953 3 C 0.120693 4 C -0.197720 5 C -0.159337 6 C -0.253334 7 C -0.236995 8 C -0.039797 9 C 0.443887 10 C -0.013835 11 C -0.289613 12 C -0.148738 13 C -0.185616 14 C -0.199499 15 O -0.508528 16 H 0.093373 17 H 0.101410 18 H 0.130791 19 H 0.107875 20 H 0.119453 21 C -0.320279 22 H 0.116261 23 H 0.109887 24 H 0.099093 25 H 0.101248 26 H 0.110845 27 H 0.102825 28 C -0.315039 29 H 0.103697 30 H 0.103225 31 H 0.106436 32 C -0.342165 33 H 0.094376 34 H 0.132130 35 H 0.099099 36 C -0.238089 37 H 0.123400 38 H 0.114039 39 H 0.112824 40 H 0.104655 41 H 0.101054 42 H 0.104520 43 S 0.082542 44 S 0.065985 45 C -0.340215 46 C -0.335898 47 H 0.154497 48 H 0.157786 49 H 0.152970 50 H 0.154294 51 H 0.129166 52 H 0.103388 53 H 0.120804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000120 2 C 0.039420 3 C 0.120693 4 C 0.007854 5 C -0.057927 6 C -0.015895 7 C 0.001670 8 C 0.079656 9 C 0.443887 10 C -0.013835 11 C -0.289613 12 C 0.077410 13 C 0.014726 14 C 0.014171 15 O -0.508528 21 C 0.033079 28 C -0.001680 32 C -0.016560 36 C -0.020610 43 S 0.082542 44 S 0.065985 45 C -0.027932 46 C -0.028634 Electronic spatial extent (au): = 8379.6828 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4022 Y= -0.0531 Z= 4.1899 Tot= 4.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.2980 YY= -158.2759 ZZ= -159.7528 XY= 5.2827 XZ= 3.7916 YZ= 3.9595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1442 YY= -7.8336 ZZ= -9.3106 XY= 5.2827 XZ= 3.7916 YZ= 3.9595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.3152 YYY= 18.6016 ZZZ= 16.6362 XYY= 9.6756 XXY= -21.4385 XXZ= 1.0003 XZZ= -9.6098 YZZ= -8.8247 YYZ= 2.7862 XYZ= 0.7944 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7418.8385 YYYY= -1798.1684 ZZZZ= -1406.3603 XXXY= 195.3128 XXXZ= 73.3957 YYYX= 32.2452 YYYZ= 2.5402 ZZZX= 16.6087 ZZZY= 13.5138 XXYY= -1671.8267 XXZZ= -1599.7357 YYZZ= -538.3866 XXYZ= -1.1606 YYXZ= 8.7922 ZZXY= -11.8782 N-N= 2.529899918877D+03 E-N=-8.934646897932D+03 KE= 1.640929600749D+03 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\12-N ov-2013\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,7.4134582379,-7.0395937166,3 .9786565508\C,8.8523758726,-6.4312998238,4.1658059791\C,6.8761253865,- 5.8795384735,3.1392662885\C,8.5603444839,-4.9641840639,4.5871354545\C, 6.6078892769,-5.9647891376,1.8291326502\C,9.7736841208,-6.5413491002,2 .9029531243\C,6.6303405116,-4.8319456439,0.8484428411\C,7.8889427921,- 4.8508559927,-0.1014216667\C,9.2259481794,-6.369526144,1.4671268687\C, 9.2604009366,-5.0270453124,0.6701764024\C,7.8642678724,-3.5553826903,- 0.9821917565\C,8.2656445656,-2.3174817083,-0.1469076795\C,9.5868011959 ,-3.7579267812,1.4807289304\C,9.5906812841,-2.4941624077,0.6041101245\ O,8.9777003545,-7.3787676127,0.8163840375\H,9.3880869358,-6.9589013097 ,4.963775201\H,6.500184744,-6.9516117825,1.3887989324\H,5.7471838264,- 4.8979035646,0.2040498162\H,6.5652577653,-3.8730892269,1.3647969349\H, 7.7844671776,-5.7165700152,-0.7603914079\C,10.4636496545,-5.3190189616 ,-0.2785984395\H,7.4692858114,-2.1317384723,0.5826186284\H,8.309394898 2,-1.4368483004,-0.7934483718\H,10.5628454937,-3.8667274338,1.96591564 03\H,8.8549362473,-3.6201974873,2.2745056526\H,10.4199685038,-2.519041 1468,-0.1102338972\H,9.7584452513,-1.6155837662,1.2368394592\C,6.70384 41549,-7.1665045288,5.3491647947\H,6.6515455952,-6.2321135103,5.910894 1865\H,7.2271542969,-7.8982821034,5.9739182666\H,5.6786136397,-7.52196 20851,5.2032124744\C,7.3876881041,-8.431181549,3.3340163385\H,7.849652 959,-9.1560919267,4.0133258825\H,7.9165531551,-8.4770775336,2.38443022 17\H,6.3526032828,-8.7504246178,3.1685265056\C,7.2007322378,-4.6151536 991,3.9105914236\H,10.199170179,-7.5483718896,2.8884831106\H,10.606436 7178,-5.8434954296,3.0454808619\H,6.4270959714,-4.4197209772,4.6615405 267\H,7.2465334588,-3.7221936209,3.287289532\H,9.3617330325,-4.2889435 916,4.2790128724\H,8.4895301332,-4.8888555073,5.6753703883\S,6.1476733 053,-3.296830561,-1.6831280147\S,8.9888644319,-3.7144693751,-2.5012435 333\C,6.7062842359,-2.3249853205,-3.1249943559\C,7.8250878241,-3.10988 24277,-3.7951657268\H,7.0459350137,-1.3360904176,-2.806137016\H,5.8462 377157,-2.2031062659,-3.7893267623\H,8.3938709645,-2.4833383591,-4.488 2731378\H,7.4224232719,-3.9680894254,-4.3379285963\H,10.2217056459,-6. 1194243567,-0.9775514421\H,11.3248411952,-5.637958403,0.3202232965\H,1 0.7808780975,-4.4423824418,-0.8411183952\\Version=ES64L-G09RevD.01\Sta te=1-A\HF=-1651.8824071\RMSD=4.952e-09\RMSF=1.079e-05\Dipole=0.2515286 ,1.4919719,0.6734681\Quadrupole=-4.8284394,-4.5734718,9.4019112,0.0421 542,5.1772097,-7.8149002\PG=C01 [X(C20H30O1S2)]\\@ DO YOU KNOW THAT THE LETTERS IN "EPISCOPAL", WHEN REARRANGED, SPELL "PEPSI COLA"? Job cpu time: 0 days 7 hours 40 minutes 20.6 seconds. File lengths (MBytes): RWF= 284 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 12 22:41:50 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,7.4134582379,-7.0395937166,3.9786565508 C,0,8.8523758726,-6.4312998238,4.1658059791 C,0,6.8761253865,-5.8795384735,3.1392662885 C,0,8.5603444839,-4.9641840639,4.5871354545 C,0,6.6078892769,-5.9647891376,1.8291326502 C,0,9.7736841208,-6.5413491002,2.9029531243 C,0,6.6303405116,-4.8319456439,0.8484428411 C,0,7.8889427921,-4.8508559927,-0.1014216667 C,0,9.2259481794,-6.369526144,1.4671268687 C,0,9.2604009366,-5.0270453124,0.6701764024 C,0,7.8642678724,-3.5553826903,-0.9821917565 C,0,8.2656445656,-2.3174817083,-0.1469076795 C,0,9.5868011959,-3.7579267812,1.4807289304 C,0,9.5906812841,-2.4941624077,0.6041101245 O,0,8.9777003545,-7.3787676127,0.8163840375 H,0,9.3880869358,-6.9589013097,4.963775201 H,0,6.500184744,-6.9516117825,1.3887989324 H,0,5.7471838264,-4.8979035646,0.2040498162 H,0,6.5652577653,-3.8730892269,1.3647969349 H,0,7.7844671776,-5.7165700152,-0.7603914079 C,0,10.4636496545,-5.3190189616,-0.2785984395 H,0,7.4692858114,-2.1317384723,0.5826186284 H,0,8.3093948982,-1.4368483004,-0.7934483718 H,0,10.5628454937,-3.8667274338,1.9659156403 H,0,8.8549362473,-3.6201974873,2.2745056526 H,0,10.4199685038,-2.5190411468,-0.1102338972 H,0,9.7584452513,-1.6155837662,1.2368394592 C,0,6.7038441549,-7.1665045288,5.3491647947 H,0,6.6515455952,-6.2321135103,5.9108941865 H,0,7.2271542969,-7.8982821034,5.9739182666 H,0,5.6786136397,-7.5219620851,5.2032124744 C,0,7.3876881041,-8.431181549,3.3340163385 H,0,7.849652959,-9.1560919267,4.0133258825 H,0,7.9165531551,-8.4770775336,2.3844302217 H,0,6.3526032828,-8.7504246178,3.1685265056 C,0,7.2007322378,-4.6151536991,3.9105914236 H,0,10.199170179,-7.5483718896,2.8884831106 H,0,10.6064367178,-5.8434954296,3.0454808619 H,0,6.4270959714,-4.4197209772,4.6615405267 H,0,7.2465334588,-3.7221936209,3.287289532 H,0,9.3617330325,-4.2889435916,4.2790128724 H,0,8.4895301332,-4.8888555073,5.6753703883 S,0,6.1476733053,-3.296830561,-1.6831280147 S,0,8.9888644319,-3.7144693751,-2.5012435333 C,0,6.7062842359,-2.3249853205,-3.1249943559 C,0,7.8250878241,-3.1098824277,-3.7951657268 H,0,7.0459350137,-1.3360904176,-2.806137016 H,0,5.8462377157,-2.2031062659,-3.7893267623 H,0,8.3938709645,-2.4833383591,-4.4882731378 H,0,7.4224232719,-3.9680894254,-4.3379285963 H,0,10.2217056459,-6.1194243567,-0.9775514421 H,0,11.3248411952,-5.637958403,0.3202232965 H,0,10.7808780975,-4.4423824418,-0.8411183952 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5734 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5294 calculate D2E/DX2 analytically ! ! R3 R(1,28) 1.5485 calculate D2E/DX2 analytically ! ! R4 R(1,32) 1.5339 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5541 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.5671 calculate D2E/DX2 analytically ! ! R7 R(2,16) 1.0964 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.34 calculate D2E/DX2 analytically ! ! R9 R(3,36) 1.5162 calculate D2E/DX2 analytically ! ! R10 R(4,36) 1.5582 calculate D2E/DX2 analytically ! ! R11 R(4,41) 1.0923 calculate D2E/DX2 analytically ! ! R12 R(4,42) 1.0931 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.4985 calculate D2E/DX2 analytically ! ! R14 R(5,17) 1.086 calculate D2E/DX2 analytically ! ! R15 R(6,9) 1.5463 calculate D2E/DX2 analytically ! ! R16 R(6,37) 1.0933 calculate D2E/DX2 analytically ! ! R17 R(6,38) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.5769 calculate D2E/DX2 analytically ! ! R19 R(7,18) 1.0952 calculate D2E/DX2 analytically ! ! R20 R(7,19) 1.091 calculate D2E/DX2 analytically ! ! R21 R(8,10) 1.5834 calculate D2E/DX2 analytically ! ! R22 R(8,11) 1.5667 calculate D2E/DX2 analytically ! ! R23 R(8,20) 1.093 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.5616 calculate D2E/DX2 analytically ! ! R25 R(9,15) 1.2262 calculate D2E/DX2 analytically ! ! R26 R(10,13) 1.5408 calculate D2E/DX2 analytically ! ! R27 R(10,21) 1.5599 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5464 calculate D2E/DX2 analytically ! ! R29 R(11,43) 1.8721 calculate D2E/DX2 analytically ! ! R30 R(11,44) 1.8967 calculate D2E/DX2 analytically ! ! R31 R(12,14) 1.5333 calculate D2E/DX2 analytically ! ! R32 R(12,22) 1.0959 calculate D2E/DX2 analytically ! ! R33 R(12,23) 1.0934 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.538 calculate D2E/DX2 analytically ! ! R35 R(13,24) 1.0954 calculate D2E/DX2 analytically ! ! R36 R(13,25) 1.0884 calculate D2E/DX2 analytically ! ! R37 R(14,26) 1.0948 calculate D2E/DX2 analytically ! ! R38 R(14,27) 1.0956 calculate D2E/DX2 analytically ! ! R39 R(21,51) 1.0898 calculate D2E/DX2 analytically ! ! R40 R(21,52) 1.0963 calculate D2E/DX2 analytically ! ! R41 R(21,53) 1.0888 calculate D2E/DX2 analytically ! ! R42 R(28,29) 1.0915 calculate D2E/DX2 analytically ! ! R43 R(28,30) 1.0953 calculate D2E/DX2 analytically ! ! R44 R(28,31) 1.0949 calculate D2E/DX2 analytically ! ! R45 R(32,33) 1.0956 calculate D2E/DX2 analytically ! ! R46 R(32,34) 1.0879 calculate D2E/DX2 analytically ! ! R47 R(32,35) 1.0958 calculate D2E/DX2 analytically ! ! R48 R(36,39) 1.0957 calculate D2E/DX2 analytically ! ! R49 R(36,40) 1.0899 calculate D2E/DX2 analytically ! ! R50 R(43,45) 1.8263 calculate D2E/DX2 analytically ! ! R51 R(44,46) 1.8423 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.5221 calculate D2E/DX2 analytically ! ! R53 R(45,47) 1.0931 calculate D2E/DX2 analytically ! ! R54 R(45,48) 1.0936 calculate D2E/DX2 analytically ! ! R55 R(46,49) 1.0938 calculate D2E/DX2 analytically ! ! R56 R(46,50) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 95.356 calculate D2E/DX2 analytically ! ! A2 A(2,1,28) 110.2123 calculate D2E/DX2 analytically ! ! A3 A(2,1,32) 114.5892 calculate D2E/DX2 analytically ! ! A4 A(3,1,28) 112.7622 calculate D2E/DX2 analytically ! ! A5 A(3,1,32) 116.8455 calculate D2E/DX2 analytically ! ! A6 A(28,1,32) 106.8522 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 103.0248 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 114.4983 calculate D2E/DX2 analytically ! ! A9 A(1,2,16) 110.3269 calculate D2E/DX2 analytically ! ! A10 A(4,2,6) 113.2815 calculate D2E/DX2 analytically ! ! A11 A(4,2,16) 110.4125 calculate D2E/DX2 analytically ! ! A12 A(6,2,16) 105.3943 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 123.9639 calculate D2E/DX2 analytically ! ! A14 A(1,3,36) 106.1468 calculate D2E/DX2 analytically ! ! A15 A(5,3,36) 126.3892 calculate D2E/DX2 analytically ! ! A16 A(2,4,36) 104.9339 calculate D2E/DX2 analytically ! ! A17 A(2,4,41) 111.6689 calculate D2E/DX2 analytically ! ! A18 A(2,4,42) 110.3112 calculate D2E/DX2 analytically ! ! A19 A(36,4,41) 112.285 calculate D2E/DX2 analytically ! ! A20 A(36,4,42) 111.1167 calculate D2E/DX2 analytically ! ! A21 A(41,4,42) 106.6037 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 126.0679 calculate D2E/DX2 analytically ! ! A23 A(3,5,17) 118.3006 calculate D2E/DX2 analytically ! ! A24 A(7,5,17) 115.0294 calculate D2E/DX2 analytically ! ! A25 A(2,6,9) 122.1559 calculate D2E/DX2 analytically ! ! A26 A(2,6,37) 107.7069 calculate D2E/DX2 analytically ! ! A27 A(2,6,38) 107.2922 calculate D2E/DX2 analytically ! ! A28 A(9,6,37) 103.1739 calculate D2E/DX2 analytically ! ! A29 A(9,6,38) 108.6142 calculate D2E/DX2 analytically ! ! A30 A(37,6,38) 107.0106 calculate D2E/DX2 analytically ! ! A31 A(5,7,8) 113.3966 calculate D2E/DX2 analytically ! ! A32 A(5,7,18) 109.1131 calculate D2E/DX2 analytically ! ! A33 A(5,7,19) 110.7187 calculate D2E/DX2 analytically ! ! A34 A(8,7,18) 106.766 calculate D2E/DX2 analytically ! ! A35 A(8,7,19) 110.0744 calculate D2E/DX2 analytically ! ! A36 A(18,7,19) 106.4565 calculate D2E/DX2 analytically ! ! A37 A(7,8,10) 113.5219 calculate D2E/DX2 analytically ! ! A38 A(7,8,11) 108.4298 calculate D2E/DX2 analytically ! ! A39 A(7,8,20) 107.2397 calculate D2E/DX2 analytically ! ! A40 A(10,8,11) 112.3082 calculate D2E/DX2 analytically ! ! A41 A(10,8,20) 106.7651 calculate D2E/DX2 analytically ! ! A42 A(11,8,20) 108.3299 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 124.1655 calculate D2E/DX2 analytically ! ! A44 A(6,9,15) 118.2302 calculate D2E/DX2 analytically ! ! A45 A(10,9,15) 116.1799 calculate D2E/DX2 analytically ! ! A46 A(8,10,9) 108.9798 calculate D2E/DX2 analytically ! ! A47 A(8,10,13) 110.3749 calculate D2E/DX2 analytically ! ! A48 A(8,10,21) 113.1128 calculate D2E/DX2 analytically ! ! A49 A(9,10,13) 116.3781 calculate D2E/DX2 analytically ! ! A50 A(9,10,21) 99.5852 calculate D2E/DX2 analytically ! ! A51 A(13,10,21) 108.103 calculate D2E/DX2 analytically ! ! A52 A(8,11,12) 110.7432 calculate D2E/DX2 analytically ! ! A53 A(8,11,43) 109.8232 calculate D2E/DX2 analytically ! ! A54 A(8,11,44) 111.8109 calculate D2E/DX2 analytically ! ! A55 A(12,11,43) 109.2495 calculate D2E/DX2 analytically ! ! A56 A(12,11,44) 110.2339 calculate D2E/DX2 analytically ! ! A57 A(43,11,44) 104.7965 calculate D2E/DX2 analytically ! ! A58 A(11,12,14) 113.3685 calculate D2E/DX2 analytically ! ! A59 A(11,12,22) 107.8579 calculate D2E/DX2 analytically ! ! A60 A(11,12,23) 109.6178 calculate D2E/DX2 analytically ! ! A61 A(14,12,22) 108.7512 calculate D2E/DX2 analytically ! ! A62 A(14,12,23) 110.3571 calculate D2E/DX2 analytically ! ! A63 A(22,12,23) 106.6317 calculate D2E/DX2 analytically ! ! A64 A(10,13,14) 112.1778 calculate D2E/DX2 analytically ! ! A65 A(10,13,24) 109.8734 calculate D2E/DX2 analytically ! ! A66 A(10,13,25) 110.2078 calculate D2E/DX2 analytically ! ! A67 A(14,13,24) 109.379 calculate D2E/DX2 analytically ! ! A68 A(14,13,25) 108.2633 calculate D2E/DX2 analytically ! ! A69 A(24,13,25) 106.7791 calculate D2E/DX2 analytically ! ! A70 A(12,14,13) 111.8187 calculate D2E/DX2 analytically ! ! A71 A(12,14,26) 109.7318 calculate D2E/DX2 analytically ! ! A72 A(12,14,27) 108.8317 calculate D2E/DX2 analytically ! ! A73 A(13,14,26) 110.801 calculate D2E/DX2 analytically ! ! A74 A(13,14,27) 109.2766 calculate D2E/DX2 analytically ! ! A75 A(26,14,27) 106.2034 calculate D2E/DX2 analytically ! ! A76 A(10,21,51) 110.8738 calculate D2E/DX2 analytically ! ! A77 A(10,21,52) 109.157 calculate D2E/DX2 analytically ! ! A78 A(10,21,53) 112.8468 calculate D2E/DX2 analytically ! ! A79 A(51,21,52) 108.1215 calculate D2E/DX2 analytically ! ! A80 A(51,21,53) 108.9443 calculate D2E/DX2 analytically ! ! A81 A(52,21,53) 106.7109 calculate D2E/DX2 analytically ! ! A82 A(1,28,29) 114.0338 calculate D2E/DX2 analytically ! ! A83 A(1,28,30) 109.9156 calculate D2E/DX2 analytically ! ! A84 A(1,28,31) 109.7385 calculate D2E/DX2 analytically ! ! A85 A(29,28,30) 107.535 calculate D2E/DX2 analytically ! ! A86 A(29,28,31) 107.5576 calculate D2E/DX2 analytically ! ! A87 A(30,28,31) 107.8496 calculate D2E/DX2 analytically ! ! A88 A(1,32,33) 109.4274 calculate D2E/DX2 analytically ! ! A89 A(1,32,34) 113.3875 calculate D2E/DX2 analytically ! ! A90 A(1,32,35) 110.1001 calculate D2E/DX2 analytically ! ! A91 A(33,32,34) 107.9572 calculate D2E/DX2 analytically ! ! A92 A(33,32,35) 107.408 calculate D2E/DX2 analytically ! ! A93 A(34,32,35) 108.3667 calculate D2E/DX2 analytically ! ! A94 A(3,36,4) 102.7608 calculate D2E/DX2 analytically ! ! A95 A(3,36,39) 110.256 calculate D2E/DX2 analytically ! ! A96 A(3,36,40) 113.6575 calculate D2E/DX2 analytically ! ! A97 A(4,36,39) 111.0046 calculate D2E/DX2 analytically ! ! A98 A(4,36,40) 113.2743 calculate D2E/DX2 analytically ! ! A99 A(39,36,40) 105.9899 calculate D2E/DX2 analytically ! ! A100 A(11,43,45) 95.0845 calculate D2E/DX2 analytically ! ! A101 A(11,44,46) 99.2314 calculate D2E/DX2 analytically ! ! A102 A(43,45,46) 107.3386 calculate D2E/DX2 analytically ! ! A103 A(43,45,47) 110.2511 calculate D2E/DX2 analytically ! ! A104 A(43,45,48) 107.3594 calculate D2E/DX2 analytically ! ! A105 A(46,45,47) 111.5016 calculate D2E/DX2 analytically ! ! A106 A(46,45,48) 111.5965 calculate D2E/DX2 analytically ! ! A107 A(47,45,48) 108.7078 calculate D2E/DX2 analytically ! ! A108 A(44,46,45) 108.9232 calculate D2E/DX2 analytically ! ! A109 A(44,46,49) 107.7301 calculate D2E/DX2 analytically ! ! A110 A(44,46,50) 108.9051 calculate D2E/DX2 analytically ! ! A111 A(45,46,49) 111.4583 calculate D2E/DX2 analytically ! ! A112 A(45,46,50) 110.6674 calculate D2E/DX2 analytically ! ! A113 A(49,46,50) 109.0777 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 47.5816 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -75.8701 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,16) 165.4507 calculate D2E/DX2 analytically ! ! D4 D(28,1,2,4) -69.0737 calculate D2E/DX2 analytically ! ! D5 D(28,1,2,6) 167.4746 calculate D2E/DX2 analytically ! ! D6 D(28,1,2,16) 48.7954 calculate D2E/DX2 analytically ! ! D7 D(32,1,2,4) 170.3812 calculate D2E/DX2 analytically ! ! D8 D(32,1,2,6) 46.9296 calculate D2E/DX2 analytically ! ! D9 D(32,1,2,16) -71.7496 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) 109.2176 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,36) -50.7838 calculate D2E/DX2 analytically ! ! D12 D(28,1,3,5) -136.2215 calculate D2E/DX2 analytically ! ! D13 D(28,1,3,36) 63.7771 calculate D2E/DX2 analytically ! ! D14 D(32,1,3,5) -11.838 calculate D2E/DX2 analytically ! ! D15 D(32,1,3,36) -171.8393 calculate D2E/DX2 analytically ! ! D16 D(2,1,28,29) 55.205 calculate D2E/DX2 analytically ! ! D17 D(2,1,28,30) -65.6212 calculate D2E/DX2 analytically ! ! D18 D(2,1,28,31) 175.9304 calculate D2E/DX2 analytically ! ! D19 D(3,1,28,29) -50.0046 calculate D2E/DX2 analytically ! ! D20 D(3,1,28,30) -170.8308 calculate D2E/DX2 analytically ! ! D21 D(3,1,28,31) 70.7208 calculate D2E/DX2 analytically ! ! D22 D(32,1,28,29) -179.7069 calculate D2E/DX2 analytically ! ! D23 D(32,1,28,30) 59.4669 calculate D2E/DX2 analytically ! ! D24 D(32,1,28,31) -58.9815 calculate D2E/DX2 analytically ! ! D25 D(2,1,32,33) 66.4985 calculate D2E/DX2 analytically ! ! D26 D(2,1,32,34) -54.0799 calculate D2E/DX2 analytically ! ! D27 D(2,1,32,35) -175.6696 calculate D2E/DX2 analytically ! ! D28 D(3,1,32,33) 176.7819 calculate D2E/DX2 analytically ! ! D29 D(3,1,32,34) 56.2035 calculate D2E/DX2 analytically ! ! D30 D(3,1,32,35) -65.3863 calculate D2E/DX2 analytically ! ! D31 D(28,1,32,33) -55.8874 calculate D2E/DX2 analytically ! ! D32 D(28,1,32,34) -176.4658 calculate D2E/DX2 analytically ! ! D33 D(28,1,32,35) 61.9444 calculate D2E/DX2 analytically ! ! D34 D(1,2,4,36) -29.2805 calculate D2E/DX2 analytically ! ! D35 D(1,2,4,41) -151.17 calculate D2E/DX2 analytically ! ! D36 D(1,2,4,42) 90.4753 calculate D2E/DX2 analytically ! ! D37 D(6,2,4,36) 94.9747 calculate D2E/DX2 analytically ! ! D38 D(6,2,4,41) -26.9149 calculate D2E/DX2 analytically ! ! D39 D(6,2,4,42) -145.2695 calculate D2E/DX2 analytically ! ! D40 D(16,2,4,36) -147.0894 calculate D2E/DX2 analytically ! ! D41 D(16,2,4,41) 91.021 calculate D2E/DX2 analytically ! ! D42 D(16,2,4,42) -27.3336 calculate D2E/DX2 analytically ! ! D43 D(1,2,6,9) 37.385 calculate D2E/DX2 analytically ! ! D44 D(1,2,6,37) -81.5165 calculate D2E/DX2 analytically ! ! D45 D(1,2,6,38) 163.5838 calculate D2E/DX2 analytically ! ! D46 D(4,2,6,9) -80.3705 calculate D2E/DX2 analytically ! ! D47 D(4,2,6,37) 160.728 calculate D2E/DX2 analytically ! ! D48 D(4,2,6,38) 45.8283 calculate D2E/DX2 analytically ! ! D49 D(16,2,6,9) 158.8125 calculate D2E/DX2 analytically ! ! D50 D(16,2,6,37) 39.911 calculate D2E/DX2 analytically ! ! D51 D(16,2,6,38) -74.9887 calculate D2E/DX2 analytically ! ! D52 D(1,3,5,7) -153.2023 calculate D2E/DX2 analytically ! ! D53 D(1,3,5,17) 17.4262 calculate D2E/DX2 analytically ! ! D54 D(36,3,5,7) 2.7134 calculate D2E/DX2 analytically ! ! D55 D(36,3,5,17) 173.3419 calculate D2E/DX2 analytically ! ! D56 D(1,3,36,4) 34.0535 calculate D2E/DX2 analytically ! ! D57 D(1,3,36,39) -84.3271 calculate D2E/DX2 analytically ! ! D58 D(1,3,36,40) 156.8413 calculate D2E/DX2 analytically ! ! D59 D(5,3,36,4) -125.3149 calculate D2E/DX2 analytically ! ! D60 D(5,3,36,39) 116.3045 calculate D2E/DX2 analytically ! ! D61 D(5,3,36,40) -2.5272 calculate D2E/DX2 analytically ! ! D62 D(2,4,36,3) -1.9198 calculate D2E/DX2 analytically ! ! D63 D(2,4,36,39) 115.9334 calculate D2E/DX2 analytically ! ! D64 D(2,4,36,40) -124.9645 calculate D2E/DX2 analytically ! ! D65 D(41,4,36,3) 119.5671 calculate D2E/DX2 analytically ! ! D66 D(41,4,36,39) -122.5798 calculate D2E/DX2 analytically ! ! D67 D(41,4,36,40) -3.4777 calculate D2E/DX2 analytically ! ! D68 D(42,4,36,3) -121.1369 calculate D2E/DX2 analytically ! ! D69 D(42,4,36,39) -3.2837 calculate D2E/DX2 analytically ! ! D70 D(42,4,36,40) 115.8184 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,8) 105.3298 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,18) -135.8162 calculate D2E/DX2 analytically ! ! D73 D(3,5,7,19) -18.9685 calculate D2E/DX2 analytically ! ! D74 D(17,5,7,8) -65.566 calculate D2E/DX2 analytically ! ! D75 D(17,5,7,18) 53.2881 calculate D2E/DX2 analytically ! ! D76 D(17,5,7,19) 170.1357 calculate D2E/DX2 analytically ! ! D77 D(2,6,9,10) 95.3225 calculate D2E/DX2 analytically ! ! D78 D(2,6,9,15) -98.8445 calculate D2E/DX2 analytically ! ! D79 D(37,6,9,10) -143.6054 calculate D2E/DX2 analytically ! ! D80 D(37,6,9,15) 22.2276 calculate D2E/DX2 analytically ! ! D81 D(38,6,9,10) -30.2847 calculate D2E/DX2 analytically ! ! D82 D(38,6,9,15) 135.5483 calculate D2E/DX2 analytically ! ! D83 D(5,7,8,10) -49.3209 calculate D2E/DX2 analytically ! ! D84 D(5,7,8,11) -174.8709 calculate D2E/DX2 analytically ! ! D85 D(5,7,8,20) 68.354 calculate D2E/DX2 analytically ! ! D86 D(18,7,8,10) -169.5168 calculate D2E/DX2 analytically ! ! D87 D(18,7,8,11) 64.9333 calculate D2E/DX2 analytically ! ! D88 D(18,7,8,20) -51.8418 calculate D2E/DX2 analytically ! ! D89 D(19,7,8,10) 75.3263 calculate D2E/DX2 analytically ! ! D90 D(19,7,8,11) -50.2236 calculate D2E/DX2 analytically ! ! D91 D(19,7,8,20) -166.9987 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,9) 59.1587 calculate D2E/DX2 analytically ! ! D93 D(7,8,10,13) -69.8125 calculate D2E/DX2 analytically ! ! D94 D(7,8,10,21) 168.9287 calculate D2E/DX2 analytically ! ! D95 D(11,8,10,9) -177.387 calculate D2E/DX2 analytically ! ! D96 D(11,8,10,13) 53.6419 calculate D2E/DX2 analytically ! ! D97 D(11,8,10,21) -67.6169 calculate D2E/DX2 analytically ! ! D98 D(20,8,10,9) -58.7914 calculate D2E/DX2 analytically ! ! D99 D(20,8,10,13) 172.2374 calculate D2E/DX2 analytically ! ! D100 D(20,8,10,21) 50.9786 calculate D2E/DX2 analytically ! ! D101 D(7,8,11,12) 74.3206 calculate D2E/DX2 analytically ! ! D102 D(7,8,11,43) -46.4275 calculate D2E/DX2 analytically ! ! D103 D(7,8,11,44) -162.3188 calculate D2E/DX2 analytically ! ! D104 D(10,8,11,12) -51.938 calculate D2E/DX2 analytically ! ! D105 D(10,8,11,43) -172.6861 calculate D2E/DX2 analytically ! ! D106 D(10,8,11,44) 71.4226 calculate D2E/DX2 analytically ! ! D107 D(20,8,11,12) -169.6081 calculate D2E/DX2 analytically ! ! D108 D(20,8,11,43) 69.6438 calculate D2E/DX2 analytically ! ! D109 D(20,8,11,44) -46.2475 calculate D2E/DX2 analytically ! ! D110 D(6,9,10,8) -138.8294 calculate D2E/DX2 analytically ! ! D111 D(6,9,10,13) -13.2709 calculate D2E/DX2 analytically ! ! D112 D(6,9,10,21) 102.5461 calculate D2E/DX2 analytically ! ! D113 D(15,9,10,8) 55.0741 calculate D2E/DX2 analytically ! ! D114 D(15,9,10,13) -179.3674 calculate D2E/DX2 analytically ! ! D115 D(15,9,10,21) -63.5504 calculate D2E/DX2 analytically ! ! D116 D(8,10,13,14) -54.9604 calculate D2E/DX2 analytically ! ! D117 D(8,10,13,24) -176.8556 calculate D2E/DX2 analytically ! ! D118 D(8,10,13,25) 65.7477 calculate D2E/DX2 analytically ! ! D119 D(9,10,13,14) -179.8117 calculate D2E/DX2 analytically ! ! D120 D(9,10,13,24) 58.2931 calculate D2E/DX2 analytically ! ! D121 D(9,10,13,25) -59.1036 calculate D2E/DX2 analytically ! ! D122 D(21,10,13,14) 69.2312 calculate D2E/DX2 analytically ! ! D123 D(21,10,13,24) -52.664 calculate D2E/DX2 analytically ! ! D124 D(21,10,13,25) -170.0607 calculate D2E/DX2 analytically ! ! D125 D(8,10,21,51) -49.0749 calculate D2E/DX2 analytically ! ! D126 D(8,10,21,52) -168.0789 calculate D2E/DX2 analytically ! ! D127 D(8,10,21,53) 73.4523 calculate D2E/DX2 analytically ! ! D128 D(9,10,21,51) 66.437 calculate D2E/DX2 analytically ! ! D129 D(9,10,21,52) -52.567 calculate D2E/DX2 analytically ! ! D130 D(9,10,21,53) -171.0358 calculate D2E/DX2 analytically ! ! D131 D(13,10,21,51) -171.6079 calculate D2E/DX2 analytically ! ! D132 D(13,10,21,52) 69.3881 calculate D2E/DX2 analytically ! ! D133 D(13,10,21,53) -49.0807 calculate D2E/DX2 analytically ! ! D134 D(8,11,12,14) 52.3207 calculate D2E/DX2 analytically ! ! D135 D(8,11,12,22) -68.1514 calculate D2E/DX2 analytically ! ! D136 D(8,11,12,23) 176.1222 calculate D2E/DX2 analytically ! ! D137 D(43,11,12,14) 173.4086 calculate D2E/DX2 analytically ! ! D138 D(43,11,12,22) 52.9365 calculate D2E/DX2 analytically ! ! D139 D(43,11,12,23) -62.7898 calculate D2E/DX2 analytically ! ! D140 D(44,11,12,14) -71.9448 calculate D2E/DX2 analytically ! ! D141 D(44,11,12,22) 167.5831 calculate D2E/DX2 analytically ! ! D142 D(44,11,12,23) 51.8567 calculate D2E/DX2 analytically ! ! D143 D(8,11,43,45) -154.9578 calculate D2E/DX2 analytically ! ! D144 D(12,11,43,45) 83.3965 calculate D2E/DX2 analytically ! ! D145 D(44,11,43,45) -34.7119 calculate D2E/DX2 analytically ! ! D146 D(8,11,44,46) 132.282 calculate D2E/DX2 analytically ! ! D147 D(12,11,44,46) -104.07 calculate D2E/DX2 analytically ! ! D148 D(43,11,44,46) 13.3676 calculate D2E/DX2 analytically ! ! D149 D(11,12,14,13) -54.2441 calculate D2E/DX2 analytically ! ! D150 D(11,12,14,26) 69.1219 calculate D2E/DX2 analytically ! ! D151 D(11,12,14,27) -175.058 calculate D2E/DX2 analytically ! ! D152 D(22,12,14,13) 65.7206 calculate D2E/DX2 analytically ! ! D153 D(22,12,14,26) -170.9134 calculate D2E/DX2 analytically ! ! D154 D(22,12,14,27) -55.0933 calculate D2E/DX2 analytically ! ! D155 D(23,12,14,13) -177.6409 calculate D2E/DX2 analytically ! ! D156 D(23,12,14,26) -54.2749 calculate D2E/DX2 analytically ! ! D157 D(23,12,14,27) 61.5451 calculate D2E/DX2 analytically ! ! D158 D(10,13,14,12) 55.5659 calculate D2E/DX2 analytically ! ! D159 D(10,13,14,26) -67.1935 calculate D2E/DX2 analytically ! ! D160 D(10,13,14,27) 176.121 calculate D2E/DX2 analytically ! ! D161 D(24,13,14,12) 177.7428 calculate D2E/DX2 analytically ! ! D162 D(24,13,14,26) 54.9834 calculate D2E/DX2 analytically ! ! D163 D(24,13,14,27) -61.7022 calculate D2E/DX2 analytically ! ! D164 D(25,13,14,12) -66.2596 calculate D2E/DX2 analytically ! ! D165 D(25,13,14,26) 170.9809 calculate D2E/DX2 analytically ! ! D166 D(25,13,14,27) 54.2954 calculate D2E/DX2 analytically ! ! D167 D(11,43,45,46) 50.3474 calculate D2E/DX2 analytically ! ! D168 D(11,43,45,47) -71.2845 calculate D2E/DX2 analytically ! ! D169 D(11,43,45,48) 170.4524 calculate D2E/DX2 analytically ! ! D170 D(11,44,46,45) 18.8368 calculate D2E/DX2 analytically ! ! D171 D(11,44,46,49) 139.8756 calculate D2E/DX2 analytically ! ! D172 D(11,44,46,50) -101.9465 calculate D2E/DX2 analytically ! ! D173 D(43,45,46,44) -45.5316 calculate D2E/DX2 analytically ! ! D174 D(43,45,46,49) -164.2604 calculate D2E/DX2 analytically ! ! D175 D(43,45,46,50) 74.164 calculate D2E/DX2 analytically ! ! D176 D(47,45,46,44) 75.3139 calculate D2E/DX2 analytically ! ! D177 D(47,45,46,49) -43.4149 calculate D2E/DX2 analytically ! ! D178 D(47,45,46,50) -164.9904 calculate D2E/DX2 analytically ! ! D179 D(48,45,46,44) -162.9029 calculate D2E/DX2 analytically ! ! D180 D(48,45,46,49) 78.3683 calculate D2E/DX2 analytically ! ! D181 D(48,45,46,50) -43.2073 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 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 3.774133 -0.636707 -0.438588 2 6 0 3.643436 0.680381 0.412134 3 6 0 2.464313 -1.254662 0.052872 4 6 0 3.275121 0.149338 1.825488 5 6 0 1.369225 -1.390895 -0.707320 6 6 0 2.610247 1.716480 -0.148878 7 6 0 -0.045487 -1.440464 -0.215668 8 6 0 -0.850382 -0.112314 -0.489238 9 6 0 1.276031 1.279749 -0.797160 10 6 0 -0.083840 1.196314 -0.034034 11 6 0 -2.259900 -0.240025 0.182749 12 6 0 -2.150127 -0.091900 1.718070 13 6 0 -0.011608 1.268322 1.503429 14 6 0 -1.401513 1.172846 2.155060 15 8 0 1.213325 1.234192 -2.020946 16 1 0 4.602027 1.211763 0.441116 17 1 0 1.478741 -1.319682 -1.785396 18 1 0 -0.577531 -2.244913 -0.734658 19 1 0 -0.076406 -1.684899 0.847139 20 1 0 -0.990742 -0.035479 -1.570447 21 6 0 -0.752052 2.508057 -0.549838 22 1 0 -1.616080 -0.968035 2.102880 23 1 0 -3.149296 -0.114785 2.161445 24 1 0 0.470225 2.203004 1.810208 25 1 0 0.602534 0.456812 1.889380 26 1 0 -2.002362 2.057556 1.920770 27 1 0 -1.289858 1.158949 3.244891 28 6 0 5.020300 -1.440391 0.007630 29 1 0 5.041003 -1.672819 1.073890 30 1 0 5.930447 -0.877238 -0.225093 31 1 0 5.063630 -2.388625 -0.538013 32 6 0 3.908937 -0.409818 -1.949578 33 1 0 4.862510 0.087034 -2.159829 34 1 0 3.112492 0.202469 -2.367068 35 1 0 3.917205 -1.371110 -2.475460 36 6 0 2.504889 -1.180276 1.566741 37 1 0 3.102818 2.278508 -0.946902 38 1 0 2.391862 2.427214 0.656079 39 1 0 3.052838 -2.037263 1.974118 40 1 0 1.519733 -1.204929 2.032404 41 1 0 2.677148 0.872329 2.384796 42 1 0 4.180370 -0.027685 2.412115 43 16 0 -3.008733 -1.906824 -0.224543 44 16 0 -3.489260 1.026168 -0.512214 45 6 0 -4.739087 -1.364148 -0.008005 46 6 0 -4.920654 -0.091325 -0.822787 47 1 0 -4.953268 -1.196133 1.050694 48 1 0 -5.381895 -2.170366 -0.372262 49 1 0 -5.829737 0.443296 -0.532583 50 1 0 -4.966169 -0.319917 -1.889991 51 1 0 -0.960618 2.443725 -1.617584 52 1 0 -0.067777 3.348843 -0.386109 53 1 0 -1.674430 2.747959 -0.023322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991875 0.1482366 0.1416288 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9813156011 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.8999188767 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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. Inv3: Mode=1 IEnd= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2266 975. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 1905 1403. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240714 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 8.88D+01 1.58D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 2.03D-01 2.76D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 3.09D-03 2.73D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 1.11D-05 7.14D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 3.38D-08 2.89D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 8.62D-11 1.86D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.63D-13 7.16D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 140.6228 Anisotropy = 9.8575 XX= 136.2406 YX= 4.6021 ZX= -11.8979 XY= -1.5791 YY= 145.4832 ZY= 3.6419 XZ= -4.3684 YZ= 1.0678 ZZ= 140.1445 Eigenvalues: 129.3923 145.2815 147.1944 2 C Isotropic = 139.6927 Anisotropy = 25.4477 XX= 136.2119 YX= -4.5782 ZX= -3.5542 XY= 4.8554 YY= 149.9024 ZY= 10.5116 XZ= 1.7930 YZ= 14.7815 ZZ= 132.9637 Eigenvalues: 126.1421 136.2782 156.6578 3 C Isotropic = 47.0455 Anisotropy = 141.4346 XX= 27.8536 YX= -16.4237 ZX= 32.1215 XY= -19.3557 YY= 136.8133 ZY= 16.2436 XZ= 28.3075 YZ= 25.9549 ZZ= -23.5305 Eigenvalues: -41.4998 41.3010 141.3352 4 C Isotropic = 161.1588 Anisotropy = 25.0416 XX= 149.1976 YX= 5.6006 ZX= -9.3975 XY= 5.1395 YY= 163.9177 ZY= -7.1678 XZ= -7.7701 YZ= -5.5676 ZZ= 170.3612 Eigenvalues: 145.6198 160.0035 177.8532 5 C Isotropic = 67.4853 Anisotropy = 147.4580 XX= 36.1167 YX= -11.7398 ZX= 37.4045 XY= -12.4107 YY= 164.4317 ZY= 14.8159 XZ= 40.0782 YZ= 4.3515 ZZ= 1.9075 Eigenvalues: -24.4706 61.1358 165.7906 6 C Isotropic = 145.4771 Anisotropy = 20.1600 XX= 150.0665 YX= 4.3562 ZX= 16.0836 XY= 6.1564 YY= 146.2128 ZY= -9.4235 XZ= 9.4834 YZ= -2.3638 ZZ= 140.1519 Eigenvalues: 128.0199 149.4942 158.9171 7 C Isotropic = 156.8416 Anisotropy = 27.4640 XX= 171.1874 YX= -2.5605 ZX= -8.6576 XY= -7.1488 YY= 167.8647 ZY= -4.2608 XZ= -5.8581 YZ= -0.7547 ZZ= 131.4728 Eigenvalues: 129.8950 165.4789 175.1509 8 C Isotropic = 131.5309 Anisotropy = 17.9263 XX= 143.3988 YX= 3.5415 ZX= 0.4920 XY= -4.2012 YY= 128.8776 ZY= 2.4986 XZ= 2.1219 YZ= 2.2927 ZZ= 122.3163 Eigenvalues: 121.4523 129.6586 143.4818 9 C Isotropic = -23.9345 Anisotropy = 187.7073 XX= -83.7951 YX= -41.2969 ZX= -5.0022 XY= -40.5547 YY= 91.7456 ZY= -7.4528 XZ= -1.0820 YZ= -10.9988 ZZ= -79.7542 Eigenvalues: -94.5733 -78.4339 101.2037 10 C Isotropic = 135.1252 Anisotropy = 23.5918 XX= 147.5092 YX= 1.5639 ZX= -12.3027 XY= -4.0621 YY= 133.9198 ZY= 0.4705 XZ= -6.4575 YZ= -1.2250 ZZ= 123.9466 Eigenvalues: 120.6240 133.8985 150.8531 11 C Isotropic = 101.5226 Anisotropy = 48.7360 XX= 105.0349 YX= -9.4896 ZX= 10.3832 XY= 0.8515 YY= 132.1573 ZY= -8.5540 XZ= 20.2175 YZ= -3.7364 ZZ= 67.3756 Eigenvalues: 61.6722 108.8824 134.0133 12 C Isotropic = 149.9982 Anisotropy = 25.3847 XX= 138.0704 YX= -3.3677 ZX= 6.0409 XY= 4.5022 YY= 150.0206 ZY= -0.3392 XZ= 17.8032 YZ= -2.6113 ZZ= 161.9036 Eigenvalues: 133.0605 150.0128 166.9213 13 C Isotropic = 162.8170 Anisotropy = 6.1213 XX= 166.1831 YX= 1.8900 ZX= -0.8803 XY= 3.2737 YY= 157.4980 ZY= 1.0520 XZ= 1.5677 YZ= -4.2993 ZZ= 164.7699 Eigenvalues: 156.4582 165.0949 166.8979 14 C Isotropic = 169.2666 Anisotropy = 13.6483 XX= 172.5846 YX= 8.3284 ZX= -0.6648 XY= 7.7761 YY= 167.1075 ZY= 1.6040 XZ= -1.6891 YZ= 2.9703 ZZ= 168.1076 Eigenvalues: 160.4899 168.9444 178.3654 15 O Isotropic = -254.0900 Anisotropy = 883.4029 XX= -313.5768 YX= -126.2017 ZX= 67.1728 XY= -129.9270 YY= 308.0473 ZY= -5.9951 XZ= 3.4585 YZ= -61.0487 ZZ= -756.7405 Eigenvalues: -760.0644 -337.0509 334.8452 16 H Isotropic = 29.6326 Anisotropy = 7.4384 XX= 33.1756 YX= 2.4109 ZX= 0.1927 XY= 3.0606 YY= 29.2193 ZY= -0.4947 XZ= 1.0899 YZ= -0.3396 ZZ= 26.5029 Eigenvalues: 26.2121 28.0941 34.5915 17 H Isotropic = 26.5953 Anisotropy = 7.1128 XX= 31.3302 YX= 0.5475 ZX= 0.6622 XY= -0.1334 YY= 24.8844 ZY= 1.3114 XZ= -0.8614 YZ= 1.9484 ZZ= 23.5712 Eigenvalues: 22.4662 25.9825 31.3372 18 H Isotropic = 29.3846 Anisotropy = 7.0537 XX= 33.2706 YX= -0.0218 ZX= 0.1288 XY= 2.2683 YY= 31.1462 ZY= 4.5332 XZ= -0.5088 YZ= 3.5748 ZZ= 23.7371 Eigenvalues: 21.9151 32.1517 34.0871 19 H Isotropic = 29.0452 Anisotropy = 5.9601 XX= 32.6208 YX= -1.0833 ZX= 0.1991 XY= -0.6486 YY= 27.0005 ZY= -2.9878 XZ= 1.4093 YZ= -1.5197 ZZ= 27.5144 Eigenvalues: 24.9874 29.1296 33.0187 20 H Isotropic = 28.5877 Anisotropy = 3.1895 XX= 29.4098 YX= -0.0165 ZX= -0.3782 XY= -0.1422 YY= 25.8048 ZY= -0.4144 XZ= -0.3457 YZ= -0.7598 ZZ= 30.5484 Eigenvalues: 25.7291 29.3200 30.7140 21 C Isotropic = 162.8480 Anisotropy = 25.5140 XX= 153.1499 YX= -9.8133 ZX= 5.5771 XY= -14.8406 YY= 169.0890 ZY= -8.1424 XZ= 1.7711 YZ= -4.7462 ZZ= 166.3052 Eigenvalues: 146.4394 162.2473 179.8574 22 H Isotropic = 29.3669 Anisotropy = 5.8997 XX= 28.1794 YX= -0.3681 ZX= 1.5222 XY= -0.5458 YY= 29.3530 ZY= -1.8778 XZ= 2.3774 YZ= -3.3494 ZZ= 30.5682 Eigenvalues: 26.5841 28.2165 33.3000 23 H Isotropic = 29.7921 Anisotropy = 5.8880 XX= 31.8600 YX= 2.8961 ZX= -1.4107 XY= 3.1089 YY= 25.6241 ZY= 1.1766 XZ= -1.6550 YZ= 1.0846 ZZ= 31.8923 Eigenvalues: 24.0722 31.5866 33.7174 24 H Isotropic = 30.2567 Anisotropy = 8.0004 XX= 32.5510 YX= 3.1166 ZX= 0.2800 XY= 3.0332 YY= 30.5710 ZY= 3.4668 XZ= 1.3269 YZ= 2.5891 ZZ= 27.6481 Eigenvalues: 25.5856 29.5941 35.5903 25 H Isotropic = 29.6168 Anisotropy = 11.8777 XX= 34.8417 YX= -4.9971 ZX= 1.4123 XY= -4.6397 YY= 27.0669 ZY= -0.5148 XZ= 2.2953 YZ= -1.1545 ZZ= 26.9417 Eigenvalues: 24.7622 26.5529 37.5353 26 H Isotropic = 29.8423 Anisotropy = 6.9145 XX= 29.8523 YX= -2.5648 ZX= -0.5049 XY= -3.0696 YY= 31.6344 ZY= 1.8723 XZ= -1.0961 YZ= 2.3817 ZZ= 28.0404 Eigenvalues: 26.9096 28.1655 34.4520 27 H Isotropic = 30.1511 Anisotropy = 11.2234 XX= 27.9324 YX= 1.1327 ZX= -0.8391 XY= 1.0720 YY= 25.4067 ZY= 2.5664 XZ= -0.4000 YZ= 2.3925 ZZ= 37.1142 Eigenvalues: 24.4820 28.3379 37.6334 28 C Isotropic = 165.7666 Anisotropy = 39.6808 XX= 178.7927 YX= -16.9177 ZX= 8.7959 XY= -16.4694 YY= 164.1594 ZY= -6.1233 XZ= 6.3248 YZ= -6.4253 ZZ= 154.3478 Eigenvalues: 151.2478 153.8316 192.2205 29 H Isotropic = 30.1785 Anisotropy = 7.9465 XX= 31.0184 YX= -3.9888 ZX= 1.8626 XY= -4.1429 YY= 27.2813 ZY= -3.1629 XZ= 0.3479 YZ= -2.1171 ZZ= 32.2358 Eigenvalues: 24.3142 30.7451 35.4761 30 H Isotropic = 30.8647 Anisotropy = 9.6699 XX= 37.2589 YX= 1.1514 ZX= -1.0343 XY= -0.4802 YY= 27.6212 ZY= -0.3823 XZ= -0.1873 YZ= -0.4378 ZZ= 27.7141 Eigenvalues: 27.2523 28.0305 37.3113 31 H Isotropic = 30.8213 Anisotropy = 9.8377 XX= 29.8904 YX= -4.3667 ZX= -1.0041 XY= -4.0689 YY= 34.3920 ZY= 2.5828 XZ= -0.2097 YZ= 1.4678 ZZ= 28.1816 Eigenvalues: 27.0013 28.0829 37.3798 32 C Isotropic = 172.4437 Anisotropy = 24.3395 XX= 166.2825 YX= 0.1521 ZX= -6.0916 XY= -5.8535 YY= 163.2620 ZY= -2.8925 XZ= 2.3590 YZ= -6.1216 ZZ= 187.7867 Eigenvalues: 160.6853 167.9758 188.6701 33 H Isotropic = 30.9221 Anisotropy = 9.2626 XX= 33.1640 YX= 2.4363 ZX= -3.3403 XY= 1.9530 YY= 28.0376 ZY= -1.7477 XZ= -4.1005 YZ= -2.0437 ZZ= 31.5646 Eigenvalues: 27.1046 28.5645 37.0971 34 H Isotropic = 29.1112 Anisotropy = 9.5848 XX= 30.5386 YX= -4.5465 ZX= 0.7056 XY= -6.1575 YY= 26.0345 ZY= -2.2799 XZ= 1.7324 YZ= -3.1920 ZZ= 30.7604 Eigenvalues: 22.1607 29.6717 35.5010 35 H Isotropic = 30.8307 Anisotropy = 9.1603 XX= 28.4637 YX= -0.8582 ZX= -1.2204 XY= -0.9493 YY= 30.5897 ZY= 4.2587 XZ= -1.0833 YZ= 4.6377 ZZ= 33.4387 Eigenvalues: 27.3406 28.2139 36.9376 36 C Isotropic = 165.0778 Anisotropy = 20.6028 XX= 151.4712 YX= 1.3547 ZX= 5.3250 XY= 9.9378 YY= 169.8555 ZY= 4.7377 XZ= -2.0730 YZ= 6.8339 ZZ= 173.9068 Eigenvalues: 149.8755 166.5449 178.8130 37 H Isotropic = 29.3085 Anisotropy = 6.9571 XX= 28.0324 YX= -0.3592 ZX= -1.2324 XY= 1.5424 YY= 31.4098 ZY= -4.8509 XZ= -0.2817 YZ= -2.2903 ZZ= 28.4833 Eigenvalues: 26.0403 27.9386 33.9466 38 H Isotropic = 29.3370 Anisotropy = 3.6943 XX= 30.6114 YX= -0.0318 ZX= -0.0451 XY= -0.2500 YY= 31.3335 ZY= 2.7413 XZ= -1.8541 YZ= 0.0249 ZZ= 26.0661 Eigenvalues: 25.5679 30.6433 31.7998 39 H Isotropic = 29.4694 Anisotropy = 9.8623 XX= 28.9742 YX= -2.4176 ZX= 1.1045 XY= -2.6294 YY= 31.7823 ZY= -5.3838 XZ= 1.0171 YZ= -4.3804 ZZ= 27.6516 Eigenvalues: 24.3501 28.0138 36.0443 40 H Isotropic = 29.0164 Anisotropy = 7.4566 XX= 33.8375 YX= -0.0856 ZX= -0.1185 XY= 0.3253 YY= 25.6513 ZY= -1.2844 XZ= -1.7600 YZ= -1.4457 ZZ= 27.5604 Eigenvalues: 24.9278 28.1340 33.9875 41 H Isotropic = 30.1214 Anisotropy = 6.3394 XX= 30.8093 YX= -2.1157 ZX= -0.5883 XY= -1.5890 YY= 29.2379 ZY= 3.4033 XZ= -1.1499 YZ= 3.6374 ZZ= 30.3169 Eigenvalues: 26.0513 29.9652 34.3476 42 H Isotropic = 29.4761 Anisotropy = 9.7732 XX= 31.0599 YX= -0.2662 ZX= 4.3839 XY= -0.2754 YY= 25.6877 ZY= 0.0988 XZ= 4.8362 YZ= 0.1611 ZZ= 31.6807 Eigenvalues: 25.6146 26.8222 35.9916 43 S Isotropic = 370.2687 Anisotropy = 357.9292 XX= 443.8748 YX= 175.8249 ZX= 85.2923 XY= 154.8883 YY= 438.8044 ZY= -26.0579 XZ= 19.4382 YZ= 1.0131 ZZ= 228.1269 Eigenvalues: 199.0270 302.8910 608.8882 44 S Isotropic = 390.5439 Anisotropy = 422.6911 XX= 559.5992 YX= -136.5110 ZX= 118.4877 XY= -144.3086 YY= 348.3794 ZY= -83.5092 XZ= 82.8069 YZ= -101.8323 ZZ= 263.6530 Eigenvalues: 203.7536 295.5401 672.3379 45 C Isotropic = 151.5952 Anisotropy = 34.0745 XX= 168.8140 YX= -9.1104 ZX= 3.5370 XY= -6.3400 YY= 161.1200 ZY= -11.4816 XZ= -10.2450 YZ= -18.9934 ZZ= 124.8516 Eigenvalues: 118.6200 161.8541 174.3116 46 C Isotropic = 146.2164 Anisotropy = 34.4493 XX= 160.8607 YX= 11.5750 ZX= 11.1192 XY= -0.8015 YY= 161.5521 ZY= -14.9306 XZ= 30.3351 YZ= -16.5830 ZZ= 116.2365 Eigenvalues: 103.3400 166.1267 169.1826 47 H Isotropic = 28.7174 Anisotropy = 10.8451 XX= 30.8774 YX= 0.3109 ZX= -4.5508 XY= -0.0177 YY= 23.7552 ZY= -1.1438 XZ= -4.7596 YZ= -1.3240 ZZ= 31.5196 Eigenvalues: 23.4962 26.7085 35.9474 48 H Isotropic = 28.7457 Anisotropy = 13.0694 XX= 32.2642 YX= 5.2042 ZX= 1.6254 XY= 6.4744 YY= 30.6328 ZY= 0.5875 XZ= 1.4062 YZ= -0.2134 ZZ= 23.3400 Eigenvalues: 22.9487 25.8297 37.4586 49 H Isotropic = 28.5251 Anisotropy = 13.1603 XX= 36.0508 YX= -3.0037 ZX= 0.1533 XY= -4.0517 YY= 27.0476 ZY= 0.0540 XZ= 1.0451 YZ= -0.6858 ZZ= 22.4769 Eigenvalues: 22.4436 25.8331 37.2987 50 H Isotropic = 28.4381 Anisotropy = 12.0572 XX= 28.0519 YX= 2.7451 ZX= 5.1905 XY= 2.9596 YY= 24.6263 ZY= 0.4181 XZ= 5.4380 YZ= 0.5921 ZZ= 32.6360 Eigenvalues: 22.3397 26.4983 36.4762 51 H Isotropic = 30.5813 Anisotropy = 7.4744 XX= 29.0255 YX= 0.7513 ZX= 1.3321 XY= -1.0864 YY= 29.0051 ZY= -3.8976 XZ= 1.7887 YZ= -2.2485 ZZ= 33.7135 Eigenvalues: 27.2886 28.8912 35.5643 52 H Isotropic = 31.1543 Anisotropy = 8.8133 XX= 30.2951 YX= 1.7667 ZX= 0.1009 XY= 1.4203 YY= 36.5173 ZY= -0.5855 XZ= 0.9303 YZ= -2.0256 ZZ= 26.6504 Eigenvalues: 26.3429 30.0902 37.0298 53 H Isotropic = 30.0019 Anisotropy = 5.1294 XX= 32.8068 YX= 0.3193 ZX= -1.6816 XY= -2.2241 YY= 31.0421 ZY= -0.1212 XZ= -1.2068 YZ= -0.6141 ZZ= 26.1567 Eigenvalues: 25.7970 30.7871 33.4215 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.26D+02 4.00D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.35D+01 7.54D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.53D-01 9.77D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.65D-04 2.33D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.94D-07 1.14D-04. 96 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 8.25D-10 2.30D-06. 4 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 6.38D-13 5.46D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 7.46D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 898 with 162 vectors. Isotropic polarizability for W= 0.000000 303.38 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.109499D+02 0.340513D+02 -0.351451D+01 2 -0.175833D+02 -0.711882D-01 0.787162D+02 3 -0.202597D+02 0.125365D+02 -0.757766D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.107919D+02 0.457943D+02 0.379549D+02 2 -0.565580D+02 0.301542D-01 0.140970D+03 3 -0.382875D+02 0.186891D+02 -0.108221D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.112645D+01 -0.546247D+01 0.590197D+01 2 -0.546247D+01 0.169367D+01 -0.285582D+01 3 0.590197D+01 -0.285582D+01 0.273386D+01 OR G Eigenvalues: -6.6410 -0.6743 10.6164 Iso= -1.1004 Eigenvectors: (1) 0.824392 0.404709 -0.395712 (2) -0.035593 0.734797 0.677353 (3) 0.564899 -0.544320 0.620166 w= 0.000000 a.u., Optical Rotation Beta= -1.1004 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -121.32 deg. AAT (total): 0.0451 -0.0817 0.3167 -0.0378 0.0059 -0.0918 -0.0184 -0.1037 -0.1710 0.0583 0.0110 -0.3054 -0.1310 0.0764 0.5545 0.1035 -0.1486 -0.0611 -0.0178 0.0232 0.1248 0.0573 -0.1756 -0.1287 -0.1800 -0.2975 0.1604 -0.0300 -0.1004 0.0588 0.0802 0.0170 0.0086 0.0123 -0.0055 0.1278 0.0383 0.0313 0.0956 -0.2342 0.0384 -0.2576 0.0260 0.2599 -0.0618 -0.2727 0.1443 0.9692 0.2366 -0.0880 -1.1085 -0.1891 0.0758 0.1975 -0.0349 -0.0703 -0.1294 0.1833 -0.0923 0.6188 0.0772 -0.0098 0.0408 -0.0210 0.0211 -0.0718 0.0105 0.0450 -0.2592 -0.0543 -0.0564 0.0455 -0.0306 -0.5303 -1.4486 0.9147 0.1350 -0.0384 1.0327 -0.5268 -0.0601 0.1509 -0.0650 0.1292 0.0885 0.0713 1.0589 0.0094 0.0182 -0.1354 0.0213 0.2707 0.0241 -0.1913 -0.0885 -0.0553 -0.0539 0.5074 0.0849 -0.0052 -0.0157 -0.0885 0.0503 -0.0041 -0.0361 0.1194 0.1460 0.0103 0.0275 0.0060 0.0956 0.0033 -0.0599 -0.1824 0.0687 0.1992 -0.0459 0.0109 0.0370 0.0419 0.0003 0.0121 -0.0610 -0.0703 -0.0746 0.0802 0.1973 1.1965 0.6939 -1.8701 -0.3222 -0.1453 -1.1090 0.5968 0.0978 -0.0036 0.0054 -0.0780 0.0397 -0.0390 -0.1589 0.0139 -0.0497 0.0241 0.0291 -0.2044 -0.0439 -0.1677 -0.0783 0.0543 0.1209 0.0187 0.0005 0.0808 -0.0931 0.0689 0.1105 0.0473 -0.2247 -0.0652 0.0190 -0.1417 0.0164 0.2741 0.0893 -0.1766 0.0009 0.0133 0.1300 -0.0394 0.0476 0.0100 -0.2018 -0.0452 0.1157 -0.0267 -0.0007 0.0143 0.0154 0.0195 -0.0468 0.0194 -0.0669 -0.0212 0.0472 0.2015 -0.1663 -0.0361 0.0976 -0.1199 -0.0936 0.0163 0.1172 0.1485 0.2209 -0.1359 -0.1384 -0.0387 0.0298 -0.0480 -0.0093 -0.0530 -0.0369 -0.1002 0.0244 0.1779 0.0139 0.0699 -0.0264 -0.0880 0.0371 -0.1403 0.1469 0.1342 -0.0377 0.0345 -0.0405 0.0807 0.1125 0.0596 0.0888 -0.0692 -0.1841 -0.0822 0.0174 -0.0999 -0.1527 -0.1262 0.2587 0.1331 -0.0440 0.1081 0.1203 -0.0610 0.0272 0.0524 0.0670 -0.0974 -0.0491 0.0259 -0.1658 -0.2116 0.0242 0.0303 0.0408 -0.0065 0.0698 -0.0163 -0.0090 0.0126 -0.0877 -0.0215 0.0352 0.1726 0.0907 -0.1711 -0.1735 0.1308 0.1493 0.5065 0.1671 -0.0092 -0.1174 -0.3936 0.0021 -0.0953 -0.0464 0.0553 -0.2136 0.1133 -0.0025 -0.0504 0.1799 0.1650 0.2518 -0.3513 -0.1057 0.0165 -0.2815 0.0525 0.2403 0.1006 -0.2000 -0.1410 0.0455 0.0106 0.0517 0.0836 -0.1320 -0.0044 -0.2884 -0.0124 0.0639 0.1164 0.0821 -0.1919 0.0291 -0.0438 -0.0443 -0.0927 0.1309 -0.0571 0.0620 0.1575 0.1512 0.1034 -0.0004 -0.1348 0.1544 -0.1045 0.2548 -0.2691 -0.2250 0.0948 -0.1676 -0.0724 -0.0136 -0.2092 0.4592 0.1090 0.1346 0.1053 -0.0794 0.0310 0.0331 -0.1282 -0.0733 0.1743 -0.0723 0.0862 -0.0321 -0.0159 0.0758 0.0574 0.1039 -0.1448 -0.2357 0.1318 -0.1447 0.0285 0.0965 -0.2437 -0.0278 0.0976 0.1919 0.0544 0.0224 0.0180 -0.1381 -0.1303 -0.0648 -0.0725 -0.2536 -0.1790 -0.0679 -0.0246 -0.0486 0.0683 0.2822 0.1046 -0.0201 -0.1185 0.0315 0.0806 0.2475 -0.2418 0.1630 0.2497 -0.1773 -0.0181 0.0738 0.0312 -0.0024 -0.0867 0.0553 -0.0975 -0.1468 0.1112 0.0861 -0.0425 -0.2781 -0.1099 0.0491 0.2680 0.6598 -0.2702 -0.1948 -0.0030 0.0285 0.1530 -0.0098 -0.0145 0.1907 -0.5301 -0.6287 -0.1659 -0.0564 -0.0770 0.9161 -0.0238 -0.0289 -0.0690 0.1308 0.1716 0.2482 0.1427 0.0147 -0.7500 0.0655 0.2740 -0.0921 -0.1469 0.0951 -0.1687 -0.0736 0.3076 -0.2605 -0.0739 -0.1092 0.0297 0.0878 -0.3420 0.0321 0.0472 -0.1500 0.1963 0.0838 -0.0483 0.0534 -0.0949 0.2008 -0.0022 0.0225 0.1791 -0.1751 -0.0973 -0.0662 0.0260 0.0419 0.1886 0.0159 -0.0752 -0.1976 0.2162 0.1033 -0.1581 0.1208 -0.0102 -0.3408 0.0976 -0.0436 -0.2257 -0.0629 0.1388 0.0042 -0.0530 -0.1926 0.0202 0.1080 -0.0842 0.0492 0.1328 -0.0708 0.0231 0.2959 0.1494 -0.0403 0.0535 0.1424 0.1474 0.0975 -0.0923 -0.0305 -0.3081 0.0803 0.0720 -0.2138 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) (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) (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) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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) (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 -- -88.87765 -88.87222 -19.13050 -10.27543 -10.25838 Alpha occ. eigenvalues -- -10.22373 -10.22045 -10.20880 -10.20653 -10.19796 Alpha occ. eigenvalues -- -10.19715 -10.18979 -10.18880 -10.18799 -10.18657 Alpha occ. eigenvalues -- -10.18339 -10.18231 -10.18188 -10.18121 -10.17767 Alpha occ. eigenvalues -- -10.17505 -10.17129 -10.16195 -7.93872 -7.93292 Alpha occ. eigenvalues -- -5.90373 -5.90039 -5.89813 -5.89451 -5.89328 Alpha occ. eigenvalues -- -5.88745 -1.03410 -0.86828 -0.85924 -0.82711 Alpha occ. eigenvalues -- -0.78894 -0.77430 -0.75691 -0.75511 -0.73558 Alpha occ. eigenvalues -- -0.72885 -0.70240 -0.67400 -0.67227 -0.65727 Alpha occ. eigenvalues -- -0.64509 -0.62009 -0.60034 -0.58967 -0.58435 Alpha occ. eigenvalues -- -0.55561 -0.52020 -0.50716 -0.50033 -0.48926 Alpha occ. eigenvalues -- -0.48093 -0.47314 -0.47080 -0.45635 -0.45393 Alpha occ. eigenvalues -- -0.44208 -0.43969 -0.43537 -0.43099 -0.41956 Alpha occ. eigenvalues -- -0.41493 -0.40595 -0.40051 -0.39895 -0.39422 Alpha occ. eigenvalues -- -0.38991 -0.38491 -0.37836 -0.37333 -0.36849 Alpha occ. eigenvalues -- -0.36487 -0.36187 -0.35833 -0.35068 -0.34471 Alpha occ. eigenvalues -- -0.33974 -0.33506 -0.33364 -0.32583 -0.32128 Alpha occ. eigenvalues -- -0.31978 -0.31505 -0.30339 -0.30135 -0.29275 Alpha occ. eigenvalues -- -0.28926 -0.23833 -0.23273 -0.23174 -0.22485 Alpha virt. eigenvalues -- -0.01827 0.00337 0.01493 0.04269 0.06486 Alpha virt. eigenvalues -- 0.07002 0.07673 0.08277 0.09899 0.10418 Alpha virt. eigenvalues -- 0.11321 0.11917 0.12240 0.12810 0.13725 Alpha virt. eigenvalues -- 0.14165 0.14542 0.14674 0.14939 0.15441 Alpha virt. eigenvalues -- 0.16244 0.16359 0.16758 0.17482 0.17853 Alpha virt. eigenvalues -- 0.18249 0.18723 0.18861 0.19182 0.19579 Alpha virt. eigenvalues -- 0.19719 0.20223 0.21303 0.21507 0.21843 Alpha virt. eigenvalues -- 0.22245 0.22409 0.22860 0.23722 0.23953 Alpha virt. eigenvalues -- 0.24191 0.24408 0.25085 0.25177 0.25986 Alpha virt. eigenvalues -- 0.26215 0.27102 0.27847 0.27941 0.28291 Alpha virt. eigenvalues -- 0.29609 0.30830 0.31188 0.33042 0.34085 Alpha virt. eigenvalues -- 0.36066 0.37053 0.37334 0.38779 0.40330 Alpha virt. eigenvalues -- 0.40658 0.41805 0.42673 0.44328 0.45619 Alpha virt. eigenvalues -- 0.46459 0.47477 0.49470 0.50461 0.50809 Alpha virt. eigenvalues -- 0.51484 0.52339 0.53003 0.53494 0.53583 Alpha virt. eigenvalues -- 0.54742 0.55592 0.57143 0.57826 0.58191 Alpha virt. eigenvalues -- 0.58908 0.59684 0.60004 0.60537 0.61701 Alpha virt. eigenvalues -- 0.62361 0.62804 0.63573 0.63726 0.65267 Alpha virt. eigenvalues -- 0.65675 0.66645 0.67168 0.67689 0.68576 Alpha virt. eigenvalues -- 0.68786 0.70337 0.71007 0.71587 0.72295 Alpha virt. eigenvalues -- 0.72444 0.73310 0.74657 0.75210 0.76546 Alpha virt. eigenvalues -- 0.77021 0.77291 0.78950 0.79663 0.80463 Alpha virt. eigenvalues -- 0.80695 0.81684 0.82367 0.82737 0.83833 Alpha virt. eigenvalues -- 0.83929 0.84194 0.84919 0.85391 0.85854 Alpha virt. eigenvalues -- 0.86156 0.86179 0.86894 0.87281 0.87716 Alpha virt. eigenvalues -- 0.88520 0.88886 0.89055 0.89327 0.90008 Alpha virt. eigenvalues -- 0.90241 0.90566 0.91120 0.92274 0.92480 Alpha virt. eigenvalues -- 0.93162 0.93701 0.94467 0.94676 0.94955 Alpha virt. eigenvalues -- 0.95299 0.96359 0.96627 0.96892 0.98214 Alpha virt. eigenvalues -- 0.98678 0.98714 0.99989 1.00617 1.00976 Alpha virt. eigenvalues -- 1.01671 1.02311 1.02461 1.03536 1.04552 Alpha virt. eigenvalues -- 1.04797 1.06168 1.06725 1.07833 1.10308 Alpha virt. eigenvalues -- 1.11049 1.12247 1.13914 1.14733 1.15414 Alpha virt. eigenvalues -- 1.18920 1.20188 1.20739 1.24041 1.24563 Alpha virt. eigenvalues -- 1.26859 1.27950 1.29641 1.30508 1.32691 Alpha virt. eigenvalues -- 1.33291 1.34110 1.37922 1.40033 1.41423 Alpha virt. eigenvalues -- 1.41806 1.42486 1.43893 1.45168 1.46166 Alpha virt. eigenvalues -- 1.48503 1.49350 1.51645 1.52720 1.53749 Alpha virt. eigenvalues -- 1.55934 1.57330 1.58721 1.59306 1.60683 Alpha virt. eigenvalues -- 1.62052 1.63882 1.64611 1.65083 1.66755 Alpha virt. eigenvalues -- 1.68572 1.69460 1.70680 1.71611 1.73405 Alpha virt. eigenvalues -- 1.74439 1.74829 1.76365 1.76928 1.77828 Alpha virt. eigenvalues -- 1.78292 1.78720 1.80500 1.81571 1.81933 Alpha virt. eigenvalues -- 1.82683 1.84173 1.85063 1.85821 1.85974 Alpha virt. eigenvalues -- 1.87058 1.87715 1.88434 1.89172 1.89891 Alpha virt. eigenvalues -- 1.90462 1.91077 1.92025 1.93099 1.94427 Alpha virt. eigenvalues -- 1.94721 1.95092 1.96391 1.97677 1.98368 Alpha virt. eigenvalues -- 1.98513 2.00013 2.01045 2.01895 2.03311 Alpha virt. eigenvalues -- 2.04121 2.04681 2.05173 2.05466 2.05874 Alpha virt. eigenvalues -- 2.06408 2.07124 2.07536 2.08515 2.09126 Alpha virt. eigenvalues -- 2.09422 2.11596 2.12204 2.12653 2.13863 Alpha virt. eigenvalues -- 2.14396 2.14706 2.15279 2.16014 2.16886 Alpha virt. eigenvalues -- 2.17473 2.18676 2.19751 2.20190 2.20495 Alpha virt. eigenvalues -- 2.21761 2.23508 2.24022 2.24844 2.25003 Alpha virt. eigenvalues -- 2.26342 2.26760 2.28087 2.28356 2.30014 Alpha virt. eigenvalues -- 2.31057 2.31566 2.33053 2.33812 2.34584 Alpha virt. eigenvalues -- 2.35973 2.37329 2.38433 2.38703 2.40594 Alpha virt. eigenvalues -- 2.40906 2.41239 2.42268 2.43444 2.44197 Alpha virt. eigenvalues -- 2.45321 2.46764 2.46997 2.48504 2.48798 Alpha virt. eigenvalues -- 2.49233 2.49677 2.50548 2.51018 2.52931 Alpha virt. eigenvalues -- 2.54539 2.54814 2.55413 2.58175 2.58707 Alpha virt. eigenvalues -- 2.59718 2.61418 2.61873 2.63295 2.64542 Alpha virt. eigenvalues -- 2.65209 2.66493 2.66994 2.68177 2.68779 Alpha virt. eigenvalues -- 2.69302 2.69722 2.70024 2.71540 2.71818 Alpha virt. eigenvalues -- 2.73338 2.74055 2.75044 2.75324 2.76223 Alpha virt. eigenvalues -- 2.77808 2.79029 2.79399 2.80379 2.80731 Alpha virt. eigenvalues -- 2.81709 2.82197 2.84051 2.84533 2.85275 Alpha virt. eigenvalues -- 2.86228 2.87672 2.88507 2.88765 2.90209 Alpha virt. eigenvalues -- 2.91156 2.91535 2.92575 2.93142 2.94251 Alpha virt. eigenvalues -- 2.94522 2.95501 2.97843 2.99904 3.02169 Alpha virt. eigenvalues -- 3.03729 3.05166 3.06753 3.10744 3.14264 Alpha virt. eigenvalues -- 3.21403 3.22690 3.24363 3.25717 3.26596 Alpha virt. eigenvalues -- 3.28683 3.30249 3.32797 3.34441 3.35133 Alpha virt. eigenvalues -- 3.37438 3.37899 3.39109 3.43029 3.43737 Alpha virt. eigenvalues -- 3.44340 3.44753 3.45479 3.46059 3.47238 Alpha virt. eigenvalues -- 3.47722 3.49137 3.50245 3.50844 3.51434 Alpha virt. eigenvalues -- 3.51680 3.54165 3.55660 3.58038 3.59614 Alpha virt. eigenvalues -- 3.93842 4.00848 4.14759 4.21625 4.28817 Alpha virt. eigenvalues -- 4.34906 4.37002 4.39784 4.46085 4.46866 Alpha virt. eigenvalues -- 4.54523 4.56390 4.57779 4.58573 4.63600 Alpha virt. eigenvalues -- 4.67697 4.73365 4.75372 4.77624 4.83042 Alpha virt. eigenvalues -- 4.85933 4.90862 4.94914 Condensed to atoms (all electrons): Mulliken charges: 1 1 C 0.000121 2 C -0.053953 3 C 0.120694 4 C -0.197720 5 C -0.159338 6 C -0.253334 7 C -0.236995 8 C -0.039797 9 C 0.443889 10 C -0.013834 11 C -0.289611 12 C -0.148737 13 C -0.185616 14 C -0.199499 15 O -0.508530 16 H 0.093373 17 H 0.101410 18 H 0.130791 19 H 0.107875 20 H 0.119453 21 C -0.320279 22 H 0.116261 23 H 0.109887 24 H 0.099093 25 H 0.101248 26 H 0.110845 27 H 0.102825 28 C -0.315039 29 H 0.103697 30 H 0.103225 31 H 0.106436 32 C -0.342165 33 H 0.094376 34 H 0.132130 35 H 0.099099 36 C -0.238089 37 H 0.123400 38 H 0.114039 39 H 0.112824 40 H 0.104655 41 H 0.101054 42 H 0.104520 43 S 0.082541 44 S 0.065985 45 C -0.340215 46 C -0.335898 47 H 0.154497 48 H 0.157786 49 H 0.152970 50 H 0.154294 51 H 0.129165 52 H 0.103388 53 H 0.120804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000121 2 C 0.039421 3 C 0.120694 4 C 0.007854 5 C -0.057928 6 C -0.015895 7 C 0.001670 8 C 0.079656 9 C 0.443889 10 C -0.013834 11 C -0.289611 12 C 0.077410 13 C 0.014726 14 C 0.014171 15 O -0.508530 21 C 0.033078 28 C -0.001680 32 C -0.016560 36 C -0.020610 43 S 0.082541 44 S 0.065985 45 C -0.027933 46 C -0.028634 APT charges: 1 1 C 0.136536 2 C 0.153581 3 C 0.008780 4 C 0.067364 5 C -0.095521 6 C -0.114813 7 C 0.058216 8 C 0.060277 9 C 0.979212 10 C -0.071447 11 C 0.443351 12 C -0.012756 13 C 0.055295 14 C 0.142793 15 O -0.900179 16 H -0.087981 17 H 0.021292 18 H -0.039358 19 H -0.011003 20 H -0.015673 21 C 0.012531 22 H -0.037296 23 H -0.028967 24 H -0.046729 25 H -0.019598 26 H -0.029250 27 H -0.072094 28 C 0.086168 29 H -0.016623 30 H -0.052069 31 H -0.037694 32 C 0.012653 33 H -0.037367 34 H 0.065865 35 H -0.034727 36 C 0.057542 37 H -0.034575 38 H -0.005958 39 H -0.052580 40 H -0.024641 41 H -0.028502 42 H -0.058219 43 S -0.274091 44 S -0.296792 45 C 0.138165 46 C 0.157732 47 H -0.038221 48 H 0.004802 49 H -0.026649 50 H -0.043898 51 H 0.014068 52 H -0.034706 53 H 0.003754 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.136536 2 C 0.065601 3 C 0.008780 4 C -0.019357 5 C -0.074229 6 C -0.155347 7 C 0.007855 8 C 0.044605 9 C 0.979212 10 C -0.071447 11 C 0.443351 12 C -0.079019 13 C -0.011032 14 C 0.041449 15 O -0.900179 21 C -0.004353 28 C -0.020218 32 C 0.006424 36 C -0.019679 43 S -0.274091 44 S -0.296792 45 C 0.104746 46 C 0.087184 Electronic spatial extent (au): = 8379.6830 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4022 Y= -0.0531 Z= 4.1899 Tot= 4.2095 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.2981 YY= -158.2759 ZZ= -159.7529 XY= 5.2826 XZ= 3.7916 YZ= 3.9595 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1442 YY= -7.8336 ZZ= -9.3106 XY= 5.2826 XZ= 3.7916 YZ= 3.9595 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.3150 YYY= 18.6016 ZZZ= 16.6362 XYY= 9.6757 XXY= -21.4384 XXZ= 1.0004 XZZ= -9.6099 YZZ= -8.8247 YYZ= 2.7863 XYZ= 0.7945 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7418.8414 YYYY= -1798.1689 ZZZZ= -1406.3608 XXXY= 195.3125 XXXZ= 73.3954 YYYX= 32.2451 YYYZ= 2.5402 ZZZX= 16.6088 ZZZY= 13.5138 XXYY= -1671.8271 XXZZ= -1599.7361 YYZZ= -538.3868 XXYZ= -1.1606 YYXZ= 8.7922 ZZXY= -11.8782 N-N= 2.529899918877D+03 E-N=-8.934646864521D+03 KE= 1.640929600469D+03 Exact polarizability: 369.149 4.315 277.057 15.459 1.500 263.928 Approx polarizability: 397.701 3.531 344.897 24.560 0.325 336.925 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -8.1247 -0.0004 -0.0002 0.0024 2.8066 8.6777 Low frequencies --- 50.5590 71.6546 88.4618 Diagonal vibrational polarizability: 21.3687359 23.4296015 53.3698623 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), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 50.5280 71.6039 88.4261 Red. masses -- 3.4122 4.6198 5.3663 Frc consts -- 0.0051 0.0140 0.0247 IR Inten -- 3.2667 1.5397 2.1055 Dip. str. -- 257.9237 85.7823 94.9930 Rot. str. -- 5.4735 1.1204 0.6372 E-M angle -- 66.5766 81.1223 87.1765 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 -0.01 -0.03 -0.02 0.00 -0.01 0.06 2 6 -0.01 -0.02 0.06 0.00 -0.07 0.05 -0.05 0.02 0.01 3 6 -0.01 0.00 -0.02 -0.04 -0.02 -0.07 -0.03 0.01 0.00 4 6 -0.07 -0.04 0.04 -0.03 -0.13 0.02 -0.12 0.05 0.01 5 6 0.02 0.02 -0.06 -0.03 0.04 -0.09 0.01 0.00 -0.06 6 6 0.01 0.00 0.03 0.03 -0.02 0.09 -0.01 0.00 -0.09 7 6 0.00 0.01 -0.10 -0.02 0.04 -0.08 -0.01 0.00 -0.12 8 6 0.01 0.02 -0.06 -0.01 0.06 -0.01 -0.02 0.01 -0.05 9 6 0.03 0.02 -0.02 0.03 0.06 0.03 -0.01 -0.02 -0.09 10 6 0.00 0.02 -0.05 0.00 0.06 -0.01 0.00 0.01 -0.07 11 6 0.01 0.00 -0.05 0.01 0.04 0.03 0.02 -0.02 0.04 12 6 0.03 -0.01 -0.05 0.02 0.10 0.02 0.12 -0.08 0.03 13 6 -0.01 0.03 -0.05 -0.01 0.10 -0.01 0.04 0.02 -0.08 14 6 -0.01 0.01 -0.05 -0.01 0.13 -0.02 0.08 -0.04 0.00 15 8 0.06 0.04 -0.02 0.06 0.12 0.03 0.00 -0.05 -0.09 16 1 -0.01 -0.02 0.10 0.01 -0.09 0.09 -0.05 0.02 0.05 17 1 0.05 0.04 -0.06 -0.02 0.09 -0.09 0.06 -0.01 -0.05 18 1 0.01 0.03 -0.15 -0.04 0.08 -0.12 0.00 0.03 -0.18 19 1 -0.03 -0.04 -0.11 -0.02 -0.01 -0.10 -0.04 -0.07 -0.13 20 1 -0.01 0.04 -0.06 -0.04 0.09 0.00 -0.09 0.03 -0.04 21 6 0.00 0.00 -0.07 -0.02 0.04 -0.04 0.00 0.01 -0.07 22 1 0.06 0.00 -0.06 0.06 0.13 0.05 0.21 -0.06 -0.03 23 1 0.04 -0.04 -0.03 0.02 0.08 0.03 0.16 -0.16 0.10 24 1 -0.02 0.04 -0.06 0.00 0.10 -0.04 0.01 0.05 -0.10 25 1 0.00 0.04 -0.04 -0.01 0.10 0.02 0.08 0.06 -0.09 26 1 -0.03 -0.01 -0.07 -0.01 0.12 -0.06 0.02 -0.08 0.02 27 1 -0.01 0.02 -0.05 -0.02 0.18 -0.02 0.14 -0.03 -0.01 28 6 -0.01 -0.02 0.07 -0.05 -0.09 -0.04 -0.02 0.01 0.15 29 1 -0.06 -0.05 0.07 -0.09 -0.17 -0.05 -0.08 0.04 0.16 30 1 0.00 -0.02 0.13 -0.03 -0.10 0.03 -0.01 0.00 0.19 31 1 0.01 -0.01 0.05 -0.06 -0.05 -0.10 0.01 -0.01 0.18 32 6 0.07 0.02 0.05 0.02 0.05 0.00 0.09 -0.04 0.06 33 1 0.08 0.03 0.10 0.04 0.03 0.04 0.09 -0.03 0.10 34 1 0.09 0.03 0.03 0.04 0.09 0.02 0.10 -0.06 0.00 35 1 0.09 0.03 0.03 0.00 0.08 -0.05 0.13 -0.05 0.08 36 6 -0.07 -0.03 -0.02 -0.08 -0.09 -0.07 -0.10 0.04 0.00 37 1 0.04 0.00 0.05 0.06 0.01 0.12 0.02 -0.06 -0.11 38 1 -0.01 -0.01 0.03 0.04 -0.05 0.12 -0.02 0.05 -0.14 39 1 -0.10 -0.04 -0.01 -0.13 -0.13 -0.08 -0.12 0.05 0.04 40 1 -0.09 -0.02 -0.06 -0.10 -0.06 -0.10 -0.12 0.04 -0.05 41 1 -0.07 -0.05 0.03 -0.01 -0.14 0.05 -0.14 0.06 -0.03 42 1 -0.09 -0.06 0.06 -0.04 -0.20 0.01 -0.14 0.06 0.05 43 16 0.02 0.00 -0.05 0.06 -0.03 0.16 0.01 0.00 -0.02 44 16 -0.01 -0.02 -0.02 -0.05 -0.04 -0.01 -0.04 0.05 0.26 45 6 0.04 -0.03 0.19 0.03 -0.06 0.00 -0.01 -0.02 -0.12 46 6 -0.10 0.00 0.27 0.06 -0.15 -0.14 0.06 0.01 -0.07 47 1 0.18 -0.07 0.23 -0.05 0.03 -0.03 -0.09 -0.07 -0.12 48 1 0.00 -0.02 0.25 0.09 -0.12 0.03 0.03 -0.01 -0.21 49 1 -0.04 0.00 0.47 -0.01 -0.17 -0.31 0.00 -0.03 -0.18 50 1 -0.33 0.04 0.27 0.23 -0.25 -0.13 0.24 0.08 -0.09 51 1 0.02 -0.01 -0.08 0.03 0.02 -0.05 -0.05 -0.01 -0.06 52 1 -0.02 0.02 -0.07 -0.05 0.06 -0.02 0.03 0.00 -0.13 53 1 -0.02 -0.01 -0.09 -0.05 0.01 -0.09 0.04 0.04 -0.03 4 5 6 A A A Frequencies -- 114.1545 139.1188 165.8546 Red. masses -- 4.5256 3.4450 3.3368 Frc consts -- 0.0347 0.0393 0.0541 IR Inten -- 0.8769 2.3339 0.1584 Dip. str. -- 30.6436 66.9265 3.8110 Rot. str. -- -2.6601 -0.7051 0.5136 E-M angle -- 115.7116 101.9638 84.1865 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.07 0.01 -0.03 -0.03 0.02 -0.04 0.03 0.00 2 6 -0.07 0.04 0.05 -0.04 0.00 -0.03 0.06 0.05 -0.02 3 6 0.02 -0.01 -0.06 -0.04 0.00 0.01 -0.06 0.11 0.00 4 6 -0.12 -0.02 0.02 -0.11 0.06 -0.03 0.08 0.09 -0.01 5 6 0.03 -0.03 -0.08 -0.02 0.02 -0.02 -0.02 -0.01 -0.04 6 6 -0.05 0.01 -0.01 0.03 0.01 -0.12 0.02 0.05 0.03 7 6 0.01 -0.08 -0.09 -0.03 0.03 -0.06 -0.01 -0.05 -0.07 8 6 0.00 -0.07 -0.02 0.00 0.06 -0.01 0.01 -0.03 -0.01 9 6 -0.01 -0.04 -0.03 -0.02 0.03 -0.04 0.03 0.01 0.03 10 6 0.01 -0.08 -0.02 0.03 0.02 0.05 0.01 -0.03 0.02 11 6 0.01 -0.03 0.01 0.01 0.04 -0.01 0.02 -0.05 0.00 12 6 0.01 0.00 0.00 0.00 0.03 -0.01 0.04 -0.08 0.00 13 6 0.04 -0.10 -0.02 0.08 -0.10 0.05 -0.02 0.01 0.02 14 6 0.05 -0.03 0.00 0.08 -0.04 0.06 -0.01 -0.06 0.01 15 8 -0.01 -0.05 -0.03 -0.10 0.06 -0.04 0.04 0.03 0.03 16 1 -0.08 0.06 0.12 -0.02 -0.02 -0.01 0.07 0.03 -0.08 17 1 0.04 0.01 -0.07 0.01 0.01 -0.02 0.02 -0.06 -0.04 18 1 0.02 -0.05 -0.13 -0.03 0.07 -0.13 -0.01 -0.01 -0.12 19 1 0.01 -0.13 -0.10 -0.06 -0.03 -0.08 -0.03 -0.11 -0.08 20 1 -0.03 -0.05 -0.02 0.00 0.11 0.00 0.00 0.00 -0.01 21 6 0.02 -0.05 0.02 0.02 0.07 0.19 0.01 -0.03 0.00 22 1 -0.01 -0.01 0.01 -0.06 -0.01 -0.01 0.08 -0.07 -0.03 23 1 0.01 0.02 0.00 -0.01 0.08 -0.02 0.05 -0.13 0.01 24 1 0.10 -0.14 -0.01 0.16 -0.16 0.11 -0.08 0.06 -0.01 25 1 -0.01 -0.15 -0.04 0.00 -0.18 -0.02 0.04 0.07 0.05 26 1 0.08 -0.01 0.01 0.13 0.01 0.13 -0.06 -0.09 0.02 27 1 0.06 -0.04 0.00 0.09 -0.12 0.06 -0.02 -0.06 0.01 28 6 0.05 0.14 0.04 -0.05 -0.03 0.09 -0.15 -0.15 0.00 29 1 0.03 0.12 0.03 -0.02 0.12 0.12 -0.23 -0.22 -0.02 30 1 0.02 0.20 0.08 -0.03 -0.09 -0.01 -0.06 -0.26 0.07 31 1 0.13 0.15 0.02 -0.10 -0.10 0.21 -0.27 -0.12 -0.06 32 6 0.08 0.15 0.03 -0.02 -0.11 0.01 -0.01 0.01 0.00 33 1 0.04 0.27 0.11 -0.02 -0.10 -0.01 0.07 -0.14 0.00 34 1 0.04 0.08 0.00 -0.02 -0.14 -0.02 0.08 0.14 0.01 35 1 0.22 0.17 -0.01 0.00 -0.13 0.06 -0.17 0.02 -0.01 36 6 -0.02 -0.07 -0.06 -0.06 0.03 0.00 -0.10 0.19 0.00 37 1 -0.03 0.00 0.00 0.05 -0.10 -0.19 -0.01 0.10 0.04 38 1 -0.09 0.03 -0.03 0.08 0.10 -0.19 0.01 0.01 0.06 39 1 0.04 -0.04 -0.08 -0.02 0.06 0.02 -0.24 0.13 0.06 40 1 -0.03 -0.16 -0.08 -0.06 -0.02 0.00 -0.12 0.34 -0.04 41 1 -0.19 -0.07 0.00 -0.15 0.08 -0.10 0.21 0.16 0.03 42 1 -0.14 0.02 0.06 -0.14 0.12 0.04 0.09 -0.04 -0.07 43 16 -0.11 -0.02 0.14 0.07 0.01 0.01 -0.04 -0.05 0.03 44 16 0.09 0.01 -0.06 0.01 -0.02 -0.08 0.08 -0.03 -0.02 45 6 -0.07 0.14 0.08 0.06 -0.03 0.03 -0.02 0.05 0.02 46 6 0.04 0.07 -0.05 0.02 -0.06 0.00 0.04 0.03 -0.01 47 1 -0.07 0.26 0.06 0.08 0.00 0.03 0.00 0.09 0.02 48 1 -0.13 0.16 0.15 0.07 -0.05 0.07 -0.06 0.07 0.05 49 1 0.06 0.16 -0.15 0.01 -0.07 0.00 0.06 0.08 -0.03 50 1 0.08 -0.02 -0.03 0.00 -0.10 0.00 0.04 0.01 0.00 51 1 0.01 -0.02 0.02 0.04 0.20 0.18 -0.01 -0.04 0.01 52 1 0.05 -0.07 0.03 0.02 0.06 0.31 0.02 -0.03 -0.02 53 1 0.04 -0.03 0.04 0.01 0.00 0.21 0.03 -0.01 0.02 7 8 9 A A A Frequencies -- 169.0618 176.5829 193.1837 Red. masses -- 5.7323 4.9530 1.8270 Frc consts -- 0.0965 0.0910 0.0402 IR Inten -- 4.7894 0.4451 0.3641 Dip. str. -- 113.0178 10.0567 7.5182 Rot. str. -- -5.3305 5.0000 -0.0870 E-M angle -- 97.2669 41.7637 90.9875 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.05 0.10 0.01 -0.01 0.04 -0.04 -0.01 2 6 0.04 -0.01 0.02 0.11 0.02 -0.04 0.00 -0.02 -0.04 3 6 0.03 0.01 0.09 0.04 0.07 -0.04 0.03 -0.04 -0.02 4 6 0.09 0.00 0.05 0.13 0.04 -0.03 0.03 -0.02 -0.03 5 6 0.02 0.07 0.08 0.04 0.07 -0.04 0.03 0.01 -0.03 6 6 0.04 -0.01 0.02 0.05 -0.02 -0.02 -0.02 -0.02 -0.01 7 6 0.01 0.02 0.04 0.00 0.05 -0.07 0.02 0.02 -0.02 8 6 -0.02 -0.03 -0.07 -0.04 0.04 -0.03 0.00 0.01 0.01 9 6 0.02 0.10 -0.08 0.04 -0.07 0.02 -0.04 0.03 0.01 10 6 -0.01 -0.01 -0.10 0.02 -0.01 0.03 -0.03 0.03 0.02 11 6 -0.03 -0.02 -0.04 -0.08 0.04 -0.02 0.00 -0.02 0.00 12 6 0.04 -0.04 -0.04 -0.08 0.04 -0.02 0.00 -0.03 0.01 13 6 0.09 -0.09 -0.11 0.01 -0.09 0.04 -0.05 0.05 0.02 14 6 0.14 -0.11 -0.02 -0.02 0.00 0.00 -0.05 -0.01 0.02 15 8 0.06 0.34 -0.09 0.04 -0.14 0.03 -0.05 0.05 0.01 16 1 0.04 -0.01 0.00 0.10 0.04 -0.07 -0.01 0.00 -0.05 17 1 0.03 0.11 0.09 0.06 0.04 -0.04 0.03 0.01 -0.03 18 1 0.06 -0.05 0.09 0.04 0.05 -0.11 0.02 0.03 -0.03 19 1 0.01 0.09 0.06 -0.01 0.01 -0.08 0.03 0.00 -0.03 20 1 -0.01 -0.08 -0.07 -0.05 0.09 -0.02 -0.01 0.03 0.01 21 6 -0.09 -0.03 -0.03 0.08 0.03 0.09 -0.05 0.03 0.02 22 1 -0.02 -0.09 -0.08 -0.12 0.02 -0.02 0.03 -0.02 -0.01 23 1 0.05 0.02 -0.01 -0.08 0.08 -0.03 0.00 -0.07 0.01 24 1 0.11 -0.12 -0.08 0.08 -0.15 0.09 -0.10 0.09 0.01 25 1 0.11 -0.12 -0.21 -0.07 -0.16 0.01 0.00 0.10 0.04 26 1 0.16 -0.06 0.10 0.05 0.04 0.00 -0.08 -0.03 0.02 27 1 0.22 -0.20 -0.03 -0.05 -0.02 0.00 -0.05 -0.01 0.02 28 6 0.03 -0.03 0.02 0.04 -0.06 0.06 0.08 0.05 0.06 29 1 0.11 0.06 0.04 -0.06 -0.14 0.04 -0.14 -0.27 0.00 30 1 0.03 -0.08 -0.10 0.08 -0.07 0.18 0.03 0.29 0.45 31 1 -0.04 -0.08 0.10 0.07 -0.02 -0.01 0.39 0.22 -0.21 32 6 -0.03 -0.08 0.04 0.22 0.02 0.00 0.04 -0.12 -0.02 33 1 -0.01 -0.15 -0.03 0.24 0.02 0.09 0.13 -0.32 -0.08 34 1 -0.01 -0.03 0.05 0.25 0.04 -0.04 0.14 0.02 0.00 35 1 -0.12 -0.09 0.07 0.24 0.04 -0.02 -0.18 -0.14 0.02 36 6 0.11 -0.02 0.09 0.05 0.08 -0.04 -0.01 0.00 -0.02 37 1 0.07 0.02 0.06 0.00 -0.01 -0.04 -0.03 0.00 -0.01 38 1 0.02 -0.03 0.03 0.06 -0.02 -0.01 0.01 -0.03 0.01 39 1 0.16 -0.01 0.04 0.00 0.05 -0.03 -0.07 -0.01 0.04 40 1 0.14 -0.06 0.15 0.05 0.13 -0.04 -0.03 0.06 -0.06 41 1 0.08 0.00 0.05 0.18 0.07 -0.01 0.07 -0.01 -0.01 42 1 0.11 0.03 0.03 0.14 -0.01 -0.06 0.05 -0.05 -0.07 43 16 -0.11 -0.02 0.04 -0.07 0.01 0.03 -0.02 -0.01 0.01 44 16 -0.07 -0.01 0.00 -0.17 0.00 0.00 0.03 -0.01 -0.01 45 6 -0.10 0.04 0.03 -0.09 -0.03 0.02 -0.01 0.03 0.01 46 6 -0.06 -0.01 -0.05 -0.12 -0.07 -0.03 0.01 0.02 0.00 47 1 -0.09 0.11 0.02 -0.10 0.00 0.01 0.00 0.04 0.01 48 1 -0.12 0.03 0.08 -0.06 -0.07 0.04 -0.03 0.03 0.02 49 1 -0.07 0.02 -0.13 -0.15 -0.09 -0.08 0.02 0.04 -0.01 50 1 0.00 -0.07 -0.04 -0.07 -0.10 -0.03 0.01 0.01 0.00 51 1 -0.12 -0.01 -0.03 0.20 0.13 0.06 -0.08 0.02 0.03 52 1 -0.14 0.00 -0.02 0.06 0.02 0.25 -0.05 0.03 0.00 53 1 -0.09 -0.11 0.00 0.02 -0.03 0.00 -0.04 0.03 0.05 10 11 12 A A A Frequencies -- 202.1401 215.6726 234.9786 Red. masses -- 1.9045 2.3536 2.5386 Frc consts -- 0.0459 0.0645 0.0826 IR Inten -- 0.6353 2.0939 1.8499 Dip. str. -- 12.5384 38.7321 31.4070 Rot. str. -- -15.2884 7.2429 6.5307 E-M angle -- 179.2735 33.1078 63.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.03 -0.01 -0.01 0.02 -0.02 0.00 0.01 -0.02 2 6 0.03 -0.02 -0.02 0.00 0.02 -0.01 0.01 0.02 -0.01 3 6 0.04 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.01 -0.04 4 6 -0.01 0.00 -0.03 -0.03 0.02 -0.01 -0.05 0.02 -0.02 5 6 0.03 0.02 -0.03 0.02 -0.01 -0.02 -0.01 -0.02 -0.03 6 6 0.03 -0.02 -0.04 0.02 0.06 0.06 0.05 0.03 -0.02 7 6 0.03 0.02 0.01 0.00 -0.01 -0.09 0.00 -0.06 0.02 8 6 0.00 0.00 0.03 0.01 0.02 -0.04 0.01 -0.05 0.04 9 6 -0.02 0.02 0.01 0.05 0.02 0.05 0.05 0.02 0.00 10 6 -0.03 0.03 0.03 0.02 0.00 0.01 0.05 -0.06 0.02 11 6 0.00 -0.03 0.02 0.00 -0.01 -0.03 -0.01 -0.01 0.05 12 6 -0.02 -0.03 0.02 0.00 -0.03 -0.03 -0.05 0.08 0.04 13 6 -0.07 0.07 0.03 -0.04 -0.02 0.02 0.02 -0.05 0.02 14 6 -0.09 0.02 0.00 -0.06 0.01 -0.04 -0.01 0.09 -0.02 15 8 -0.05 0.06 0.01 0.10 -0.02 0.05 0.05 0.11 0.00 16 1 0.03 -0.01 -0.01 0.02 0.00 0.01 0.02 -0.01 0.02 17 1 0.01 0.03 -0.03 0.04 0.00 -0.02 -0.04 -0.02 -0.03 18 1 0.03 0.01 0.04 0.00 0.03 -0.15 -0.01 -0.05 0.02 19 1 0.07 0.03 0.01 -0.05 -0.07 -0.10 0.02 -0.07 0.02 20 1 0.00 0.00 0.03 0.00 0.06 -0.03 -0.01 -0.05 0.04 21 6 -0.05 0.01 0.00 0.08 0.03 0.00 0.04 -0.07 0.00 22 1 0.03 0.00 0.02 0.05 0.00 -0.03 -0.09 0.09 0.12 23 1 -0.02 -0.08 0.01 0.00 -0.08 -0.03 -0.07 0.14 0.01 24 1 -0.12 0.10 0.02 -0.02 -0.03 0.04 0.11 -0.09 0.02 25 1 -0.04 0.10 0.07 -0.08 -0.04 0.03 -0.07 -0.11 0.04 26 1 -0.13 -0.02 -0.04 -0.07 -0.02 -0.11 0.05 0.10 -0.11 27 1 -0.11 0.05 0.00 -0.12 0.06 -0.04 -0.05 0.16 -0.02 28 6 0.02 -0.06 0.04 0.04 0.11 0.00 -0.01 0.03 0.03 29 1 0.19 0.31 0.11 0.21 0.40 0.06 -0.07 -0.02 0.01 30 1 0.06 -0.28 -0.33 0.00 0.05 -0.30 -0.01 0.08 0.12 31 1 -0.22 -0.26 0.36 -0.05 -0.04 0.25 0.07 0.06 -0.02 32 6 0.10 -0.02 0.00 -0.10 -0.14 -0.05 0.02 -0.03 -0.02 33 1 0.01 0.18 0.05 -0.05 -0.30 -0.20 0.07 -0.14 -0.04 34 1 0.00 -0.18 -0.05 -0.06 -0.09 -0.05 0.07 0.04 -0.03 35 1 0.34 -0.02 0.00 -0.28 -0.21 0.07 -0.09 -0.04 0.01 36 6 0.03 -0.02 -0.04 0.01 -0.01 -0.01 -0.03 0.01 -0.04 37 1 0.02 -0.06 -0.08 0.00 0.10 0.08 0.05 0.01 -0.03 38 1 0.08 0.01 -0.06 0.02 0.02 0.10 0.07 0.05 -0.03 39 1 0.05 0.00 -0.04 0.05 0.01 -0.03 -0.01 0.02 -0.04 40 1 0.03 -0.04 -0.04 0.01 -0.05 0.01 -0.02 -0.01 -0.04 41 1 -0.06 0.00 -0.08 -0.08 0.01 -0.05 -0.09 0.02 -0.06 42 1 -0.04 0.05 0.03 -0.06 0.06 0.04 -0.08 0.04 0.03 43 16 -0.03 -0.02 0.01 -0.03 -0.02 0.02 -0.01 -0.01 0.03 44 16 0.04 -0.01 0.00 -0.02 0.00 0.03 0.02 -0.02 0.01 45 6 -0.03 0.02 -0.01 -0.01 0.02 0.04 -0.06 -0.09 -0.15 46 6 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.07 0.06 0.08 47 1 -0.04 0.00 -0.01 0.02 0.08 0.04 -0.23 -0.32 -0.15 48 1 -0.04 0.03 -0.03 -0.04 0.02 0.10 0.04 -0.06 -0.41 49 1 0.02 0.05 0.03 -0.01 -0.01 -0.08 -0.01 0.05 0.29 50 1 -0.02 0.05 0.00 0.06 -0.06 -0.01 -0.22 0.25 0.04 51 1 -0.07 -0.02 0.00 0.17 0.07 -0.02 0.09 -0.06 -0.01 52 1 -0.04 0.02 -0.05 0.08 0.02 0.09 0.01 -0.05 0.04 53 1 -0.03 0.03 0.01 0.04 0.03 -0.07 0.01 -0.09 -0.04 13 14 15 A A A Frequencies -- 245.1796 252.5811 264.4670 Red. masses -- 3.6778 2.5793 1.8818 Frc consts -- 0.1303 0.0970 0.0775 IR Inten -- 2.7956 3.4467 1.4584 Dip. str. -- 45.4882 54.4387 22.0001 Rot. str. -- -13.5430 1.4038 -5.4765 E-M angle -- 142.1498 87.7202 109.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.00 0.02 -0.01 -0.02 -0.03 0.00 2 6 -0.01 -0.02 0.03 -0.02 0.02 0.00 0.01 -0.03 -0.01 3 6 0.00 0.00 0.05 -0.01 0.02 -0.04 -0.01 -0.04 0.03 4 6 0.01 -0.01 0.04 0.03 -0.04 -0.01 0.02 0.00 0.00 5 6 0.00 0.09 0.05 -0.02 0.05 -0.03 0.01 -0.08 0.01 6 6 -0.02 -0.04 -0.02 -0.07 0.03 0.08 0.06 0.00 -0.01 7 6 -0.01 0.12 0.00 -0.01 0.05 0.00 -0.01 -0.02 -0.04 8 6 -0.05 0.07 -0.05 -0.02 0.04 0.01 0.02 0.02 0.00 9 6 -0.02 -0.02 -0.05 -0.03 0.00 0.01 0.03 0.02 0.02 10 6 -0.02 0.08 -0.05 -0.04 0.05 -0.02 0.03 0.03 0.03 11 6 -0.01 -0.04 0.00 -0.01 0.02 0.03 0.01 0.01 -0.01 12 6 0.02 -0.05 -0.01 0.05 -0.01 0.03 0.07 -0.02 -0.01 13 6 -0.02 0.01 -0.05 0.05 0.05 -0.03 0.04 0.09 0.02 14 6 -0.03 -0.01 -0.07 0.12 -0.07 0.10 0.05 -0.01 0.03 15 8 -0.02 -0.05 -0.05 0.05 -0.12 0.02 0.02 0.00 0.03 16 1 -0.02 0.00 0.02 -0.03 0.04 0.00 0.03 -0.06 -0.02 17 1 0.02 0.11 0.05 -0.03 0.07 -0.03 0.04 -0.13 0.01 18 1 0.01 0.09 0.03 -0.01 0.04 0.03 -0.04 0.03 -0.10 19 1 -0.02 0.16 0.01 0.03 0.07 0.00 -0.06 -0.07 -0.05 20 1 -0.07 0.05 -0.04 -0.04 0.03 0.01 0.04 0.06 0.00 21 6 0.16 0.22 0.03 -0.08 0.02 -0.03 0.01 0.02 0.02 22 1 0.05 -0.02 -0.01 0.01 -0.06 -0.03 0.12 -0.02 -0.06 23 1 0.02 -0.08 0.00 0.06 0.01 0.07 0.10 -0.07 0.04 24 1 -0.01 -0.02 0.00 -0.02 0.10 -0.06 -0.05 0.15 -0.02 25 1 -0.03 -0.02 -0.09 0.17 0.11 -0.08 0.12 0.17 0.06 26 1 -0.05 -0.04 -0.13 0.10 -0.04 0.26 0.01 -0.02 0.08 27 1 -0.04 0.06 -0.07 0.23 -0.20 0.08 0.06 -0.05 0.03 28 6 0.00 -0.04 -0.06 -0.02 0.03 0.05 0.05 0.06 -0.03 29 1 0.00 -0.14 -0.08 0.07 0.24 0.09 0.05 0.01 -0.04 30 1 0.00 -0.01 0.00 0.00 -0.08 -0.15 -0.01 0.16 0.01 31 1 0.00 0.02 -0.15 -0.13 -0.09 0.24 0.16 0.09 -0.07 32 6 -0.05 0.05 0.03 0.03 -0.06 -0.02 -0.06 0.00 0.00 33 1 -0.05 0.06 0.03 0.11 -0.22 -0.05 -0.26 0.41 0.05 34 1 -0.05 0.08 0.07 0.12 0.04 -0.04 -0.28 -0.32 -0.03 35 1 -0.07 0.08 -0.01 -0.12 -0.09 0.03 0.38 0.00 0.01 36 6 0.04 -0.03 0.06 0.01 -0.03 -0.04 -0.06 0.04 0.03 37 1 0.01 -0.05 -0.02 -0.08 0.13 0.14 0.07 -0.06 -0.05 38 1 -0.04 -0.02 -0.05 -0.11 -0.06 0.15 0.10 0.04 -0.04 39 1 0.07 -0.02 0.03 0.00 -0.05 -0.08 -0.14 0.03 0.10 40 1 0.05 -0.06 0.08 0.01 -0.02 -0.02 -0.09 0.13 -0.02 41 1 0.00 -0.02 0.04 0.06 -0.07 0.05 0.08 0.04 0.02 42 1 0.02 0.01 0.03 0.05 -0.07 -0.05 0.02 -0.05 -0.03 43 16 -0.04 -0.09 0.05 0.00 0.02 0.03 -0.04 0.00 0.00 44 16 0.08 -0.05 0.01 0.02 -0.02 -0.06 -0.03 -0.03 -0.03 45 6 -0.05 -0.05 -0.07 -0.03 -0.04 -0.09 -0.05 -0.02 -0.03 46 6 -0.01 0.04 0.05 -0.05 0.03 0.02 -0.06 0.00 -0.01 47 1 -0.14 -0.16 -0.07 -0.13 -0.15 -0.09 -0.09 -0.05 -0.04 48 1 -0.04 0.00 -0.21 0.04 -0.04 -0.22 -0.02 -0.03 -0.07 49 1 0.04 0.06 0.16 -0.01 0.03 0.15 -0.04 0.01 0.04 50 1 -0.10 0.14 0.03 -0.16 0.12 0.01 -0.10 0.02 -0.01 51 1 0.26 0.38 0.00 -0.14 -0.03 -0.02 0.01 0.01 0.02 52 1 0.25 0.11 0.21 -0.09 0.04 -0.11 -0.01 0.03 0.02 53 1 0.13 0.26 -0.03 -0.05 0.01 0.02 0.00 -0.01 0.02 16 17 18 A A A Frequencies -- 268.7237 282.6096 310.6129 Red. masses -- 2.8748 1.9698 2.7405 Frc consts -- 0.1223 0.0927 0.1558 IR Inten -- 0.5387 0.8178 1.9975 Dip. str. -- 7.9975 11.5448 25.6551 Rot. str. -- 4.6459 1.5781 -11.6579 E-M angle -- 26.3903 71.8597 149.3103 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.04 -0.04 -0.01 -0.03 -0.01 0.02 0.00 2 6 -0.02 0.01 -0.02 -0.02 0.00 -0.05 -0.03 0.01 0.00 3 6 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.00 0.00 -0.02 4 6 -0.12 0.01 -0.05 0.10 -0.03 -0.04 0.07 -0.06 0.00 5 6 -0.08 -0.01 0.01 -0.05 -0.03 0.00 0.00 -0.05 -0.01 6 6 0.07 0.07 -0.02 -0.08 0.01 0.07 -0.07 -0.02 0.02 7 6 0.00 0.05 0.20 -0.04 0.00 0.03 0.01 -0.05 0.03 8 6 0.02 0.01 0.05 -0.03 -0.01 -0.02 0.01 -0.03 0.04 9 6 0.07 0.05 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.03 10 6 0.04 0.04 0.01 -0.03 -0.01 -0.04 0.02 -0.02 0.01 11 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.03 0.03 12 6 0.01 -0.06 0.01 -0.06 0.01 0.00 0.09 0.06 0.03 13 6 0.02 0.04 0.01 -0.02 -0.07 -0.04 0.08 0.07 0.00 14 6 0.02 -0.07 0.02 -0.02 -0.01 -0.02 0.06 0.14 -0.06 15 8 0.11 0.00 0.01 0.05 0.04 -0.02 -0.06 0.02 -0.03 16 1 0.01 -0.05 0.03 -0.03 0.01 -0.12 -0.05 0.04 -0.02 17 1 -0.20 -0.01 0.00 -0.07 -0.06 -0.01 -0.02 -0.05 -0.01 18 1 -0.08 -0.05 0.44 -0.05 -0.02 0.08 -0.02 -0.05 0.05 19 1 0.13 0.26 0.25 -0.02 0.06 0.04 0.03 -0.04 0.03 20 1 0.07 -0.06 0.04 -0.04 -0.04 -0.02 0.02 -0.03 0.04 21 6 0.07 0.04 -0.01 0.02 0.03 0.01 0.03 0.02 0.09 22 1 -0.01 -0.08 -0.02 -0.11 0.00 0.04 0.16 0.11 0.05 23 1 0.02 -0.04 0.03 -0.08 0.07 -0.05 0.12 0.04 0.10 24 1 -0.06 0.08 0.02 0.03 -0.11 0.00 0.09 0.08 -0.07 25 1 0.08 0.09 0.01 -0.06 -0.11 -0.07 0.07 0.09 0.07 26 1 -0.01 -0.07 0.06 0.02 0.01 -0.04 0.06 0.10 -0.17 27 1 0.04 -0.10 0.02 -0.01 0.00 -0.03 -0.01 0.25 -0.05 28 6 -0.05 0.01 0.03 -0.03 0.05 0.07 -0.02 0.03 0.06 29 1 -0.18 -0.10 0.01 -0.07 0.08 0.08 0.03 0.20 0.09 30 1 -0.05 0.07 0.20 -0.04 0.09 0.11 -0.01 -0.04 -0.08 31 1 0.05 0.07 -0.06 0.06 0.04 0.11 -0.09 -0.05 0.20 32 6 0.06 0.00 -0.04 0.04 -0.05 -0.02 0.02 0.02 0.01 33 1 0.08 -0.01 0.02 -0.12 0.31 0.07 0.10 -0.14 0.00 34 1 0.09 0.00 -0.08 -0.13 -0.35 -0.13 0.11 0.16 0.03 35 1 0.09 0.00 -0.03 0.47 -0.07 0.03 -0.16 0.03 -0.01 36 6 -0.02 -0.03 -0.07 -0.01 0.03 -0.02 -0.01 -0.01 -0.02 37 1 0.08 0.03 -0.04 -0.10 0.13 0.15 -0.07 0.06 0.08 38 1 0.10 0.09 -0.03 -0.13 -0.11 0.16 -0.13 -0.07 0.06 39 1 0.04 0.00 -0.10 -0.08 -0.02 -0.02 -0.08 -0.05 -0.01 40 1 -0.01 -0.11 -0.05 0.00 0.11 0.00 -0.02 0.06 -0.03 41 1 -0.21 -0.01 -0.12 0.20 -0.02 0.06 0.16 -0.07 0.12 42 1 -0.17 0.08 0.05 0.15 -0.11 -0.15 0.12 -0.14 -0.11 43 16 -0.04 -0.02 -0.04 0.04 -0.01 0.01 -0.05 0.00 -0.10 44 16 -0.01 -0.03 0.00 0.03 0.02 0.02 0.00 -0.07 0.01 45 6 -0.02 0.02 0.06 0.04 0.00 0.01 -0.03 0.02 0.03 46 6 0.00 -0.04 -0.03 0.05 0.01 0.02 -0.01 -0.03 -0.03 47 1 0.07 0.11 0.06 0.04 -0.01 0.01 0.06 0.09 0.04 48 1 -0.07 0.01 0.16 0.03 0.01 0.00 -0.08 0.01 0.13 49 1 -0.02 -0.02 -0.12 0.04 -0.01 0.01 -0.01 0.01 -0.09 50 1 0.06 -0.11 -0.02 0.05 0.01 0.02 0.03 -0.08 -0.03 51 1 0.10 0.05 -0.02 0.08 0.11 -0.01 0.23 0.19 0.05 52 1 0.08 0.04 0.01 0.04 0.00 0.09 -0.03 0.02 0.37 53 1 0.06 0.05 -0.03 0.01 0.04 -0.02 -0.08 -0.09 -0.05 19 20 21 A A A Frequencies -- 319.9664 333.8343 340.9749 Red. masses -- 1.7865 2.7497 1.7369 Frc consts -- 0.1078 0.1806 0.1190 IR Inten -- 7.6426 0.5568 3.5671 Dip. str. -- 95.2891 6.6544 41.7347 Rot. str. -- -47.8562 3.1419 12.3824 E-M angle -- 137.7384 59.4976 42.8334 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.01 2 6 -0.02 0.01 -0.02 0.02 0.01 0.01 0.03 -0.03 0.03 3 6 0.02 -0.04 0.02 -0.02 0.05 0.01 0.00 0.02 -0.02 4 6 -0.04 0.04 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.02 5 6 0.03 -0.07 0.02 -0.02 0.18 0.00 0.00 0.02 -0.02 6 6 -0.01 0.06 0.01 0.04 0.00 -0.01 0.03 -0.07 -0.02 7 6 0.02 -0.01 0.00 -0.03 0.05 -0.07 0.01 0.02 0.05 8 6 0.03 0.00 -0.04 -0.05 0.02 0.04 -0.02 -0.01 0.01 9 6 -0.01 0.07 0.01 0.01 -0.02 0.02 0.01 -0.05 -0.03 10 6 -0.03 0.03 -0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 11 6 0.03 0.00 -0.03 -0.02 -0.02 0.10 -0.01 0.00 0.02 12 6 0.04 0.00 -0.03 -0.03 0.03 0.11 -0.04 -0.03 0.02 13 6 -0.02 0.00 -0.02 0.01 -0.04 0.00 -0.03 0.00 -0.02 14 6 -0.01 0.02 -0.02 0.03 0.04 0.04 -0.01 -0.06 0.04 15 8 0.05 -0.05 0.02 0.03 -0.04 0.02 0.00 0.02 -0.03 16 1 -0.01 0.00 -0.02 0.03 -0.01 0.02 0.02 -0.02 0.05 17 1 0.04 -0.08 0.02 0.00 0.26 0.01 -0.03 -0.02 -0.02 18 1 0.00 -0.01 0.02 0.05 0.09 -0.20 0.01 -0.03 0.13 19 1 0.00 0.01 0.00 -0.07 -0.08 -0.10 0.06 0.09 0.06 20 1 0.04 -0.01 -0.04 -0.13 0.05 0.05 -0.03 -0.04 0.01 21 6 -0.13 0.01 0.05 -0.05 -0.06 -0.08 0.01 -0.02 -0.03 22 1 0.08 0.02 -0.04 -0.06 0.03 0.16 -0.09 -0.06 0.02 23 1 0.04 -0.06 -0.03 -0.03 0.10 0.11 -0.05 0.00 0.00 24 1 0.02 -0.03 0.00 0.11 -0.09 0.03 -0.08 0.02 -0.03 25 1 -0.05 -0.04 -0.05 -0.05 -0.11 -0.06 0.02 0.04 -0.01 26 1 -0.02 0.01 -0.03 0.06 0.05 0.01 -0.02 -0.05 0.10 27 1 -0.02 0.02 -0.02 0.05 0.09 0.04 0.04 -0.10 0.03 28 6 -0.03 -0.06 -0.02 -0.01 0.00 -0.02 0.08 0.04 -0.03 29 1 -0.07 -0.15 -0.04 -0.06 -0.13 -0.04 0.17 0.15 -0.01 30 1 0.00 -0.07 0.06 -0.02 0.06 0.11 0.04 0.04 -0.17 31 1 -0.04 -0.01 -0.10 0.07 0.07 -0.13 0.05 -0.01 0.06 32 6 0.02 0.00 0.00 -0.04 -0.06 -0.01 -0.02 0.02 0.01 33 1 0.01 0.03 0.03 -0.15 0.15 -0.03 0.02 -0.06 -0.04 34 1 0.02 -0.01 -0.01 -0.16 -0.26 -0.07 0.02 0.10 0.05 35 1 0.07 0.01 -0.02 0.20 -0.10 0.07 -0.13 0.03 -0.01 36 6 0.05 -0.02 0.02 0.03 -0.02 0.01 -0.12 0.06 -0.02 37 1 -0.01 0.08 0.03 0.04 -0.07 -0.07 0.04 -0.10 -0.03 38 1 0.02 0.03 0.05 0.08 0.07 -0.06 0.01 -0.04 -0.06 39 1 0.12 0.03 0.01 0.09 -0.01 -0.05 -0.25 0.01 0.06 40 1 0.06 -0.08 0.04 0.05 -0.08 0.06 -0.16 0.18 -0.11 41 1 -0.10 0.02 -0.07 -0.05 0.00 -0.02 0.07 0.03 0.04 42 1 -0.05 0.12 0.03 -0.02 0.04 0.05 -0.02 -0.12 0.01 43 16 0.01 0.00 0.02 -0.03 0.01 -0.08 0.02 0.02 0.02 44 16 0.01 0.01 0.01 0.06 -0.08 0.01 0.00 0.02 -0.01 45 6 0.00 0.01 -0.02 -0.01 0.03 0.03 0.02 0.01 0.00 46 6 0.00 0.03 0.01 0.03 -0.01 -0.03 0.01 0.01 0.00 47 1 -0.03 -0.01 -0.02 0.07 0.09 0.04 0.01 0.00 0.00 48 1 0.01 0.02 -0.05 -0.05 0.03 0.11 0.03 0.00 0.00 49 1 0.01 0.03 0.04 0.03 0.04 -0.09 0.00 0.00 0.00 50 1 -0.02 0.06 0.00 0.07 -0.06 -0.02 0.01 0.01 0.00 51 1 0.24 0.20 -0.03 0.17 -0.07 -0.12 0.40 0.14 -0.11 52 1 -0.36 0.11 0.50 -0.18 0.02 0.08 -0.14 0.03 0.38 53 1 -0.36 -0.30 -0.22 -0.19 -0.17 -0.27 -0.20 -0.22 -0.31 22 23 24 A A A Frequencies -- 354.8336 363.1179 376.5618 Red. masses -- 2.6256 3.3490 2.4705 Frc consts -- 0.1948 0.2602 0.2064 IR Inten -- 7.0428 1.9296 2.1873 Dip. str. -- 79.1827 21.1998 23.1728 Rot. str. -- 23.0456 -0.8885 -1.9108 E-M angle -- 57.2005 95.9512 101.4117 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 0.01 -0.01 0.05 0.01 -0.06 0.00 -0.01 2 6 0.01 -0.02 0.02 0.02 0.01 0.05 0.01 -0.02 -0.03 3 6 0.02 -0.03 0.00 -0.03 0.09 -0.04 -0.05 -0.03 0.02 4 6 -0.03 0.01 0.01 0.04 -0.09 0.04 0.10 -0.05 -0.02 5 6 0.03 -0.06 -0.01 -0.03 0.15 -0.03 -0.06 -0.07 0.03 6 6 0.02 0.01 0.02 0.06 -0.01 -0.04 0.09 0.02 -0.09 7 6 0.02 0.03 0.00 0.04 0.08 0.07 -0.09 -0.04 -0.05 8 6 0.01 0.02 -0.02 0.04 0.00 -0.04 0.00 0.03 0.01 9 6 0.00 0.05 0.00 0.02 -0.02 0.02 0.03 0.04 0.00 10 6 -0.02 0.06 -0.03 0.04 -0.03 0.04 0.02 0.04 0.02 11 6 0.00 -0.01 -0.02 0.03 0.00 -0.11 -0.01 0.01 -0.02 12 6 -0.12 0.12 -0.01 0.06 0.01 -0.13 -0.07 0.02 -0.02 13 6 0.03 -0.02 -0.04 0.05 -0.01 0.02 0.00 0.04 0.02 14 6 0.05 0.04 0.01 0.00 0.04 -0.10 0.00 -0.03 0.04 15 8 0.06 -0.05 0.00 -0.05 -0.07 0.03 -0.01 -0.01 0.01 16 1 0.02 -0.02 0.04 0.03 0.00 0.08 0.05 -0.07 -0.07 17 1 0.03 -0.12 -0.01 -0.09 0.20 -0.03 -0.03 -0.04 0.03 18 1 -0.01 0.02 0.04 0.05 -0.03 0.22 -0.10 0.06 -0.18 19 1 0.00 0.06 0.01 0.14 0.22 0.10 -0.17 -0.14 -0.07 20 1 0.00 0.01 -0.02 0.14 0.00 -0.05 0.00 0.07 0.01 21 6 -0.11 0.05 0.06 -0.09 -0.10 0.07 -0.01 0.01 -0.06 22 1 -0.33 0.06 0.14 0.11 0.05 -0.13 -0.17 -0.03 0.03 23 1 -0.18 0.36 -0.13 0.07 -0.04 -0.11 -0.10 0.11 -0.07 24 1 0.09 -0.06 0.00 0.07 -0.01 0.01 -0.05 0.07 0.03 25 1 -0.01 -0.07 -0.11 0.02 -0.01 0.07 0.05 0.07 0.00 26 1 0.12 0.12 0.12 0.03 0.03 -0.18 0.01 0.00 0.13 27 1 0.10 -0.06 0.00 -0.12 0.07 -0.09 0.03 -0.13 0.04 28 6 0.08 -0.01 -0.07 -0.04 0.04 0.05 -0.05 0.08 0.10 29 1 0.17 0.04 -0.05 -0.08 0.04 0.05 -0.06 0.20 0.12 30 1 0.06 -0.02 -0.17 -0.04 0.05 0.09 -0.07 0.09 0.06 31 1 0.03 -0.03 -0.03 0.00 0.04 0.05 0.01 0.01 0.21 32 6 0.01 0.01 0.01 -0.07 -0.03 0.00 0.00 0.09 0.02 33 1 0.04 -0.05 0.00 -0.14 0.06 -0.09 0.10 -0.06 0.09 34 1 0.04 0.06 0.04 -0.16 -0.16 -0.03 0.11 0.27 0.06 35 1 -0.06 0.02 -0.02 0.01 -0.08 0.09 -0.17 0.15 -0.08 36 6 -0.09 0.06 0.00 -0.04 -0.02 -0.04 0.08 -0.06 0.02 37 1 0.04 0.01 0.02 0.09 -0.16 -0.13 0.12 -0.13 -0.18 38 1 0.06 0.01 0.03 0.11 0.12 -0.14 0.19 0.14 -0.17 39 1 -0.19 0.04 0.10 -0.11 -0.09 -0.10 0.11 -0.07 -0.06 40 1 -0.14 0.14 -0.09 -0.04 0.02 -0.04 0.11 -0.07 0.11 41 1 0.01 0.05 0.01 0.12 -0.10 0.13 0.14 -0.07 0.04 42 1 -0.05 -0.05 0.02 0.07 -0.19 -0.03 0.15 -0.05 -0.09 43 16 -0.04 -0.08 -0.05 0.00 -0.09 0.03 -0.01 -0.06 0.00 44 16 0.04 -0.01 0.05 -0.01 0.06 0.02 0.01 0.03 0.01 45 6 -0.01 0.00 0.02 0.01 0.01 -0.02 0.01 -0.01 0.01 46 6 0.05 -0.01 0.01 0.02 0.04 0.02 0.04 0.00 0.02 47 1 0.04 0.01 0.03 0.00 -0.01 -0.01 0.03 -0.01 0.01 48 1 -0.07 0.03 0.05 -0.02 0.04 -0.04 -0.02 0.02 0.00 49 1 0.04 0.01 -0.04 0.02 0.01 0.05 0.02 -0.01 0.00 50 1 0.09 -0.02 0.01 0.00 0.07 0.02 0.05 0.00 0.01 51 1 -0.37 0.02 0.11 -0.14 -0.14 0.08 0.15 -0.01 -0.09 52 1 -0.07 0.05 -0.15 -0.18 -0.02 0.03 -0.10 0.06 0.04 53 1 0.01 0.09 0.26 -0.09 -0.19 0.10 -0.10 -0.07 -0.19 25 26 27 A A A Frequencies -- 392.8077 404.4695 408.1812 Red. masses -- 2.7160 3.1167 3.1476 Frc consts -- 0.2469 0.3004 0.3090 IR Inten -- 3.2823 3.7773 1.4090 Dip. str. -- 33.3354 37.2567 13.7708 Rot. str. -- 5.5808 -4.9378 -2.2087 E-M angle -- 77.1659 118.1956 107.4614 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.00 0.02 0.00 0.01 -0.01 -0.08 -0.03 2 6 0.03 -0.04 -0.01 0.02 0.01 0.00 0.02 -0.07 -0.06 3 6 -0.05 -0.01 0.01 0.04 -0.02 -0.04 -0.05 -0.03 0.02 4 6 0.05 -0.03 0.00 0.03 -0.02 -0.01 -0.05 0.08 -0.05 5 6 -0.06 -0.01 0.03 0.07 -0.10 -0.07 -0.09 0.02 0.05 6 6 0.08 -0.01 -0.05 0.02 0.03 0.00 -0.02 -0.06 0.06 7 6 -0.06 0.02 0.02 0.10 0.05 0.02 -0.10 0.06 0.02 8 6 -0.03 0.02 -0.02 0.05 0.03 -0.03 -0.05 0.04 -0.02 9 6 0.04 0.02 -0.03 -0.04 0.06 0.08 -0.04 -0.03 0.12 10 6 -0.01 0.02 -0.03 -0.02 0.07 0.00 -0.03 0.00 0.04 11 6 0.00 0.00 0.04 0.04 0.00 -0.02 -0.01 0.02 -0.03 12 6 0.06 -0.08 0.04 0.00 0.00 -0.02 0.12 0.00 -0.03 13 6 -0.05 -0.08 -0.02 0.01 -0.12 -0.01 0.06 -0.07 0.01 14 6 -0.08 0.01 -0.06 0.02 -0.02 -0.01 0.07 0.04 -0.03 15 8 0.09 -0.04 -0.03 -0.12 -0.01 0.09 -0.07 0.04 0.12 16 1 0.05 -0.08 -0.03 0.02 0.00 -0.01 0.03 -0.08 -0.11 17 1 -0.07 -0.03 0.03 0.06 -0.17 -0.07 -0.09 -0.01 0.05 18 1 -0.07 0.02 0.04 0.01 0.00 0.19 -0.09 0.06 0.01 19 1 -0.07 0.04 0.02 0.18 0.18 0.05 -0.13 0.07 0.02 20 1 -0.07 0.00 -0.01 0.06 0.01 -0.03 -0.01 0.07 -0.03 21 6 -0.11 0.01 0.08 0.02 0.06 -0.14 0.00 -0.03 -0.08 22 1 0.22 -0.01 -0.03 -0.04 -0.01 0.01 0.24 0.04 -0.10 23 1 0.09 -0.25 0.11 -0.02 0.03 -0.06 0.17 -0.11 0.07 24 1 0.07 -0.16 0.05 0.19 -0.27 0.13 0.21 -0.16 0.04 25 1 -0.16 -0.18 -0.05 -0.13 -0.30 -0.18 -0.05 -0.19 -0.08 26 1 -0.12 -0.06 -0.22 0.08 0.01 -0.05 0.10 0.03 -0.12 27 1 -0.13 0.19 -0.06 0.00 -0.01 -0.01 0.00 0.09 -0.02 28 6 0.02 0.06 0.00 -0.02 -0.02 0.10 0.07 0.02 -0.04 29 1 0.09 0.16 0.02 -0.12 0.01 0.10 0.15 0.11 -0.02 30 1 -0.03 0.10 -0.09 0.02 -0.07 0.16 0.00 0.11 -0.12 31 1 0.07 0.01 0.09 -0.03 -0.05 0.14 0.15 -0.01 0.03 32 6 0.02 0.05 0.01 -0.11 0.03 0.01 0.10 0.03 -0.01 33 1 0.09 -0.05 0.08 -0.15 0.07 -0.09 0.18 -0.06 0.12 34 1 0.11 0.17 0.03 -0.18 0.02 0.13 0.20 0.18 0.01 35 1 -0.08 0.09 -0.06 -0.15 0.05 -0.02 0.02 0.09 -0.13 36 6 -0.03 0.01 0.02 -0.02 0.01 -0.05 -0.03 0.06 0.02 37 1 0.11 -0.10 -0.09 0.01 -0.04 -0.06 -0.10 0.01 0.06 38 1 0.14 0.07 -0.09 0.11 0.08 -0.02 0.04 -0.12 0.13 39 1 -0.07 -0.02 0.01 -0.08 -0.01 -0.01 0.00 0.10 0.06 40 1 -0.02 0.06 0.03 -0.02 0.06 -0.07 -0.03 0.05 0.04 41 1 0.11 -0.01 0.03 0.07 -0.02 0.03 -0.10 0.14 -0.18 42 1 0.06 -0.08 -0.04 0.04 -0.07 -0.05 -0.11 0.14 0.07 43 16 0.02 0.10 0.02 -0.01 0.07 0.01 0.00 -0.07 -0.01 44 16 0.03 -0.07 0.00 0.01 -0.07 0.03 0.01 0.02 -0.02 45 6 -0.01 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 -0.01 46 6 -0.02 0.00 -0.02 -0.03 -0.01 -0.01 0.02 0.02 0.01 47 1 -0.04 0.02 -0.01 -0.08 0.00 0.00 0.05 0.01 0.00 48 1 0.05 -0.03 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.01 49 1 0.01 0.03 -0.01 0.00 0.03 -0.03 0.01 0.00 0.03 50 1 -0.03 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.03 0.00 51 1 -0.37 0.00 0.13 0.11 -0.07 -0.15 0.09 -0.14 -0.09 52 1 -0.07 0.02 -0.10 0.02 0.07 -0.20 -0.02 0.00 -0.11 53 1 0.02 0.03 0.29 -0.03 0.12 -0.24 -0.05 0.00 -0.18 28 29 30 A A A Frequencies -- 431.3049 439.6515 444.7392 Red. masses -- 2.4794 4.2241 3.0320 Frc consts -- 0.2717 0.4811 0.3533 IR Inten -- 4.1488 1.0887 5.7978 Dip. str. -- 38.3751 9.8792 52.0070 Rot. str. -- 8.2965 11.8387 -10.9752 E-M angle -- 66.1916 54.2998 114.3918 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.08 0.02 -0.04 0.00 -0.01 0.03 0.04 0.00 2 6 -0.03 0.07 0.09 -0.04 0.00 -0.01 0.12 0.00 0.07 3 6 -0.03 0.06 0.01 -0.03 0.00 0.04 -0.05 0.13 -0.06 4 6 0.02 -0.06 0.08 -0.01 0.00 0.00 0.00 0.04 0.06 5 6 -0.02 -0.08 0.03 -0.04 0.05 0.04 -0.05 -0.09 -0.04 6 6 0.02 0.08 -0.04 -0.04 -0.01 0.01 0.07 -0.12 0.04 7 6 -0.03 -0.06 0.02 -0.05 0.04 -0.01 -0.05 -0.07 0.00 8 6 0.00 -0.01 0.02 0.05 0.03 -0.08 -0.06 -0.06 -0.07 9 6 -0.02 0.06 0.01 0.00 -0.03 0.01 -0.02 -0.09 0.07 10 6 -0.01 0.04 0.00 0.05 -0.04 0.04 -0.09 -0.02 -0.06 11 6 0.00 0.00 0.01 0.03 0.06 -0.15 -0.02 0.01 -0.02 12 6 0.02 -0.02 0.01 -0.05 0.06 -0.19 0.02 0.04 -0.02 13 6 0.00 -0.03 -0.01 0.01 0.05 0.05 -0.05 0.05 -0.10 14 6 0.01 -0.01 -0.01 -0.01 -0.04 -0.01 0.03 0.02 0.01 15 8 -0.07 0.00 0.02 -0.06 0.01 0.01 -0.02 0.02 0.07 16 1 -0.04 0.08 0.15 -0.04 0.00 -0.02 0.11 0.01 0.06 17 1 -0.03 -0.09 0.02 -0.02 0.08 0.05 -0.07 -0.20 -0.05 18 1 -0.06 -0.01 -0.03 -0.03 0.02 0.01 -0.07 -0.11 0.09 19 1 -0.07 -0.11 0.01 -0.09 0.10 0.00 -0.01 0.04 0.03 20 1 0.01 -0.02 0.02 0.15 0.08 -0.09 -0.08 -0.09 -0.07 21 6 0.01 0.05 -0.06 0.04 -0.09 0.01 -0.03 0.07 0.05 22 1 0.04 -0.01 -0.01 -0.19 0.00 -0.13 0.03 0.04 -0.03 23 1 0.03 -0.05 0.03 -0.11 0.15 -0.31 0.03 0.02 0.00 24 1 0.08 -0.09 0.06 -0.14 0.15 -0.02 -0.07 0.10 -0.21 25 1 -0.04 -0.11 -0.08 0.11 0.18 0.15 0.03 0.11 -0.09 26 1 0.01 -0.02 -0.06 0.03 0.02 0.13 0.00 0.04 0.15 27 1 -0.01 0.03 -0.01 -0.04 -0.23 -0.01 0.14 -0.08 0.00 28 6 0.00 0.01 -0.13 -0.01 0.03 -0.07 0.00 0.01 0.03 29 1 0.13 -0.09 -0.16 0.07 0.02 -0.07 -0.04 -0.02 0.02 30 1 0.00 -0.01 -0.21 -0.04 0.05 -0.12 -0.01 0.06 0.11 31 1 -0.11 0.07 -0.23 -0.01 0.03 -0.08 0.08 0.04 -0.01 32 6 0.14 -0.11 0.00 0.09 -0.03 -0.01 -0.03 -0.02 -0.01 33 1 0.18 -0.18 0.02 0.14 -0.07 0.09 -0.06 -0.01 -0.12 34 1 0.19 -0.17 -0.21 0.17 0.00 -0.11 -0.08 -0.09 -0.01 35 1 0.18 -0.21 0.19 0.12 -0.04 0.01 -0.03 -0.06 0.07 36 6 -0.03 -0.01 0.01 0.00 -0.01 0.04 0.08 0.03 -0.07 37 1 0.08 -0.13 -0.15 -0.04 0.04 0.04 0.01 -0.22 -0.07 38 1 0.08 0.25 -0.17 -0.08 -0.05 0.03 0.11 0.00 -0.06 39 1 -0.05 -0.06 -0.06 0.02 0.00 0.04 0.23 0.02 -0.29 40 1 -0.03 -0.01 0.01 0.00 -0.02 0.05 0.15 -0.16 0.08 41 1 0.11 -0.10 0.23 0.00 0.01 0.01 -0.15 0.04 -0.10 42 1 0.09 -0.17 -0.04 0.00 0.02 -0.02 -0.11 0.12 0.25 43 16 0.01 -0.01 0.00 -0.04 0.13 0.02 0.00 0.03 -0.01 44 16 -0.01 0.01 -0.01 0.09 -0.11 0.08 0.03 0.00 0.00 45 6 0.01 0.00 0.00 -0.08 -0.07 0.04 0.00 -0.04 0.01 46 6 0.00 0.00 0.00 0.05 -0.07 0.03 0.03 -0.03 0.02 47 1 0.01 0.00 0.00 -0.23 -0.18 0.02 -0.03 -0.07 0.01 48 1 0.01 0.00 0.00 0.05 -0.10 -0.13 0.02 -0.03 -0.04 49 1 -0.01 -0.01 0.01 0.07 0.03 -0.10 0.02 -0.02 -0.03 50 1 -0.01 0.00 0.00 0.16 -0.12 0.04 0.06 -0.05 0.02 51 1 0.07 0.02 -0.07 0.09 -0.11 0.00 -0.09 0.22 0.05 52 1 0.02 0.04 -0.05 -0.02 -0.05 0.03 0.06 -0.02 0.13 53 1 -0.02 0.09 -0.12 0.00 -0.13 -0.04 0.02 0.08 0.14 31 32 33 A A A Frequencies -- 474.6365 482.6073 501.8129 Red. masses -- 3.5700 2.8495 2.8195 Frc consts -- 0.4739 0.3910 0.4183 IR Inten -- 0.2333 5.0732 0.5027 Dip. str. -- 1.9605 41.9372 3.9966 Rot. str. -- -0.3884 23.9128 0.9428 E-M angle -- 100.3693 6.3099 82.6111 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.01 0.00 -0.05 -0.06 0.03 -0.03 2 6 -0.01 0.01 -0.02 -0.02 -0.01 -0.05 -0.07 -0.01 0.00 3 6 0.04 -0.03 0.00 0.06 -0.07 0.04 0.02 -0.04 0.04 4 6 0.00 -0.02 -0.03 -0.02 -0.03 -0.04 0.02 -0.01 0.03 5 6 0.02 0.05 0.02 0.02 0.14 0.08 0.07 -0.02 -0.02 6 6 0.01 0.05 -0.02 0.04 0.05 -0.02 -0.02 -0.06 -0.05 7 6 0.02 -0.04 0.02 0.03 -0.11 0.02 0.07 0.06 -0.02 8 6 -0.01 -0.04 0.03 -0.02 -0.12 -0.01 0.00 0.00 -0.10 9 6 -0.01 0.04 0.00 -0.03 0.03 0.11 0.00 -0.06 0.01 10 6 -0.02 0.00 -0.01 -0.07 -0.04 -0.05 -0.05 -0.04 -0.01 11 6 -0.02 0.05 0.03 -0.01 -0.05 -0.01 0.04 0.03 -0.02 12 6 0.05 -0.02 0.03 -0.01 0.02 -0.02 0.07 0.07 0.01 13 6 -0.01 -0.03 -0.01 -0.02 0.02 -0.11 -0.10 -0.03 0.04 14 6 -0.01 0.02 0.01 0.05 -0.01 -0.05 -0.05 0.10 0.19 15 8 0.02 -0.01 0.00 -0.01 -0.01 0.11 0.08 0.04 0.00 16 1 -0.01 0.01 0.00 0.00 -0.04 -0.01 -0.07 0.00 -0.02 17 1 0.00 0.12 0.02 0.00 0.35 0.09 0.12 -0.04 -0.01 18 1 0.06 -0.03 -0.03 0.17 -0.12 -0.11 0.05 -0.05 0.18 19 1 0.01 -0.10 0.00 -0.03 -0.21 0.00 0.15 0.26 0.03 20 1 -0.02 -0.07 0.03 -0.01 -0.18 -0.02 -0.01 0.00 -0.10 21 6 -0.01 0.02 -0.01 0.02 0.06 0.03 0.02 -0.02 -0.01 22 1 0.17 0.01 -0.07 -0.08 0.00 0.02 0.23 0.14 -0.05 23 1 0.09 -0.15 0.11 -0.02 0.11 -0.04 0.08 -0.17 0.02 24 1 0.06 -0.07 0.01 -0.06 0.07 -0.20 0.10 -0.12 0.00 25 1 -0.07 -0.08 -0.04 0.07 0.09 -0.10 -0.21 -0.13 0.02 26 1 -0.03 -0.01 -0.03 0.04 0.00 0.03 -0.05 0.15 0.40 27 1 0.00 0.07 0.01 0.12 -0.05 -0.05 0.09 -0.13 0.17 28 6 0.01 -0.02 0.02 -0.04 0.02 0.01 -0.10 0.05 -0.03 29 1 -0.01 -0.01 0.02 -0.11 0.07 0.02 -0.12 0.07 -0.03 30 1 0.03 -0.05 0.02 -0.01 -0.02 0.03 -0.08 0.03 -0.02 31 1 -0.01 -0.03 0.03 -0.04 -0.02 0.07 -0.12 0.04 0.00 32 6 -0.02 0.01 0.00 0.02 0.02 -0.07 0.03 0.00 -0.05 33 1 -0.04 0.03 -0.02 0.04 0.01 -0.01 0.08 -0.05 0.03 34 1 -0.04 0.02 0.04 0.05 0.05 -0.08 0.10 0.02 -0.15 35 1 -0.03 0.03 -0.03 0.03 0.04 -0.10 0.05 -0.02 -0.02 36 6 -0.03 -0.01 0.00 -0.05 -0.03 0.05 0.00 0.00 0.06 37 1 0.01 0.02 -0.04 0.00 -0.11 -0.16 0.00 -0.22 -0.15 38 1 0.05 0.06 -0.02 0.23 0.17 -0.08 0.04 0.08 -0.16 39 1 -0.10 -0.01 0.10 -0.20 -0.03 0.26 -0.05 -0.01 0.11 40 1 -0.06 0.07 -0.08 -0.13 0.15 -0.12 -0.01 0.05 0.03 41 1 0.03 -0.02 0.02 0.02 -0.01 -0.03 0.05 -0.01 0.07 42 1 0.02 -0.05 -0.07 0.00 -0.03 -0.07 0.06 -0.01 -0.05 43 16 -0.09 0.03 -0.03 0.03 0.03 0.01 -0.01 -0.03 -0.02 44 16 0.05 0.14 -0.05 -0.02 -0.02 0.01 0.00 0.00 0.00 45 6 -0.08 -0.21 0.07 0.02 0.03 -0.01 -0.01 0.00 0.00 46 6 0.13 -0.16 0.09 -0.03 0.02 -0.02 -0.01 0.00 0.00 47 1 -0.26 -0.43 0.07 0.04 0.07 -0.01 0.02 0.02 0.00 48 1 0.02 -0.15 -0.23 0.02 0.01 0.04 -0.03 0.01 0.02 49 1 0.04 -0.15 -0.20 -0.01 0.01 0.04 0.00 0.01 0.01 50 1 0.35 -0.29 0.11 -0.07 0.05 -0.02 -0.02 0.01 0.00 51 1 0.02 0.04 -0.01 0.00 0.19 0.03 0.00 0.01 -0.01 52 1 0.00 0.00 0.03 0.14 -0.05 0.10 0.07 -0.06 -0.01 53 1 -0.01 0.04 -0.02 0.07 0.13 0.08 0.04 0.02 0.02 34 35 36 A A A Frequencies -- 512.3651 526.7956 549.0751 Red. masses -- 3.1449 2.5118 3.0441 Frc consts -- 0.4864 0.4107 0.5407 IR Inten -- 1.0177 0.3647 5.2518 Dip. str. -- 7.9239 2.7619 38.1579 Rot. str. -- 8.6486 -2.6367 9.5331 E-M angle -- 63.2193 110.9470 63.6996 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 0.11 0.09 0.02 -0.01 0.11 0.07 -0.05 2 6 -0.04 0.05 -0.05 0.05 0.03 0.01 -0.01 0.08 0.05 3 6 -0.06 -0.03 -0.02 0.03 0.04 -0.02 0.11 -0.06 0.00 4 6 0.03 0.00 -0.08 -0.02 -0.03 -0.02 -0.02 -0.03 0.03 5 6 -0.05 0.02 -0.08 -0.06 0.04 0.11 0.01 -0.10 0.11 6 6 0.00 0.17 -0.05 0.00 0.03 0.00 0.00 0.07 -0.01 7 6 -0.03 0.03 -0.01 -0.08 -0.10 0.06 -0.11 0.14 -0.03 8 6 -0.07 -0.05 -0.09 0.01 -0.02 0.01 -0.10 0.09 -0.08 9 6 -0.02 0.07 0.04 0.01 0.02 -0.06 0.00 -0.03 0.02 10 6 -0.03 -0.10 -0.02 -0.01 0.02 0.00 0.00 -0.07 -0.01 11 6 -0.02 0.00 0.00 0.01 0.05 -0.07 -0.07 0.03 0.03 12 6 0.02 0.03 0.01 0.05 0.05 -0.08 -0.01 -0.02 0.04 13 6 -0.04 0.01 -0.03 -0.05 -0.02 0.05 0.01 0.00 -0.03 14 6 0.00 0.04 0.05 -0.04 0.05 0.11 0.01 -0.01 -0.03 15 8 0.00 -0.01 0.04 -0.01 -0.02 -0.06 -0.01 0.03 0.02 16 1 -0.02 0.02 -0.07 0.03 0.06 0.08 -0.04 0.13 0.15 17 1 -0.05 0.02 -0.07 -0.17 0.10 0.10 0.01 -0.22 0.10 18 1 -0.03 -0.11 0.21 0.00 0.00 -0.18 -0.09 0.11 -0.01 19 1 0.09 0.24 0.04 -0.25 -0.29 0.01 -0.26 0.23 -0.01 20 1 -0.10 -0.05 -0.08 0.11 -0.06 -0.01 -0.18 0.15 -0.06 21 6 0.07 -0.07 0.03 0.00 0.04 -0.03 0.03 -0.11 0.03 22 1 0.07 0.05 -0.01 0.21 0.11 -0.16 -0.01 -0.03 0.01 23 1 0.03 -0.03 0.03 0.08 -0.17 -0.04 0.01 0.00 0.08 24 1 -0.06 0.07 -0.17 0.12 -0.13 0.12 -0.09 0.09 -0.14 25 1 0.01 0.09 0.06 -0.19 -0.16 -0.03 0.10 0.12 0.07 26 1 -0.02 0.05 0.15 -0.03 0.11 0.31 0.00 -0.04 -0.10 27 1 0.07 -0.04 0.05 0.03 -0.19 0.10 0.01 0.09 -0.03 28 6 0.12 -0.07 -0.01 0.08 -0.05 0.05 0.03 -0.05 0.05 29 1 0.31 -0.14 -0.03 0.01 -0.05 0.05 -0.15 -0.05 0.05 30 1 0.06 -0.01 -0.14 0.12 -0.10 0.09 0.16 -0.21 0.15 31 1 0.07 -0.02 -0.10 0.05 -0.06 0.05 -0.08 -0.07 0.08 32 6 -0.03 -0.01 0.20 -0.03 0.01 -0.02 -0.01 0.02 -0.12 33 1 -0.05 0.01 0.19 -0.09 0.06 -0.16 -0.05 0.03 -0.28 34 1 -0.04 0.03 0.28 -0.12 -0.03 0.08 -0.09 -0.03 -0.06 35 1 -0.07 0.04 0.11 -0.06 0.01 -0.01 -0.06 -0.01 -0.06 36 6 0.00 -0.02 -0.04 -0.02 -0.01 -0.06 0.01 -0.02 -0.01 37 1 -0.03 0.11 -0.11 0.01 0.15 0.09 -0.01 -0.03 -0.09 38 1 0.11 0.20 -0.04 -0.09 -0.07 0.07 0.01 0.16 -0.09 39 1 0.10 0.00 -0.12 -0.09 -0.03 -0.01 -0.12 -0.03 0.14 40 1 0.06 -0.07 0.08 -0.07 0.03 -0.15 -0.08 0.06 -0.20 41 1 0.12 -0.04 0.07 -0.03 -0.05 -0.02 0.00 -0.07 0.10 42 1 0.11 -0.07 -0.22 -0.04 -0.06 0.01 0.01 -0.05 -0.01 43 16 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 44 16 0.00 -0.01 0.00 0.00 -0.04 0.02 0.02 -0.01 0.00 45 6 0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 46 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 47 1 0.05 0.03 0.00 0.04 0.05 -0.01 0.03 0.01 0.00 48 1 0.00 0.01 0.03 -0.01 0.02 0.03 -0.01 0.02 0.01 49 1 0.00 0.00 0.02 0.01 0.03 0.03 0.01 0.00 0.00 50 1 -0.02 0.02 -0.01 -0.05 0.04 -0.01 0.02 0.01 0.00 51 1 0.06 0.01 0.02 0.02 0.03 -0.03 0.01 -0.09 0.04 52 1 0.13 -0.13 0.07 0.02 0.02 -0.03 0.01 -0.09 0.03 53 1 0.09 -0.01 0.05 0.00 0.06 -0.04 0.04 -0.13 0.05 37 38 39 A A A Frequencies -- 563.5096 633.6768 659.3684 Red. masses -- 3.3419 3.5859 3.8251 Frc consts -- 0.6252 0.8484 0.9798 IR Inten -- 17.0414 0.5505 7.9583 Dip. str. -- 120.6453 3.4657 48.1503 Rot. str. -- 15.4919 7.5989 -0.3736 E-M angle -- 78.2623 16.0221 95.8290 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.03 -0.02 0.13 0.09 0.03 0.00 -0.01 2 6 -0.12 0.05 -0.01 0.09 0.06 -0.06 -0.06 0.01 -0.04 3 6 0.03 0.00 -0.04 0.09 -0.10 -0.01 -0.05 0.13 0.03 4 6 0.00 0.03 -0.04 -0.01 -0.02 -0.17 -0.03 -0.03 -0.05 5 6 -0.01 0.00 0.00 0.03 -0.03 0.07 -0.05 0.01 0.10 6 6 -0.14 -0.13 -0.10 0.05 -0.06 0.01 -0.07 -0.05 -0.03 7 6 -0.02 -0.03 0.02 -0.01 0.03 0.03 -0.03 0.02 0.01 8 6 -0.02 0.02 0.08 0.02 0.07 0.02 0.19 0.03 -0.11 9 6 -0.07 -0.08 0.07 0.06 -0.13 0.03 0.01 -0.02 0.05 10 6 -0.05 0.04 0.06 0.03 0.02 -0.03 0.06 0.01 -0.05 11 6 -0.03 0.00 -0.04 0.00 0.04 0.01 0.26 -0.05 0.02 12 6 0.00 -0.01 -0.07 0.00 0.00 0.01 0.03 -0.04 0.13 13 6 0.07 0.01 0.08 -0.04 0.00 -0.08 -0.06 -0.01 -0.07 14 6 0.03 -0.03 -0.05 -0.01 0.00 -0.02 -0.02 0.00 0.04 15 8 0.21 0.06 0.05 -0.03 0.03 0.03 0.00 0.01 0.06 16 1 -0.20 0.19 -0.03 0.11 0.03 -0.04 -0.11 0.08 0.00 17 1 -0.06 -0.01 -0.01 -0.03 0.08 0.07 -0.08 -0.02 0.09 18 1 -0.02 0.06 -0.11 -0.01 0.13 -0.12 -0.03 0.11 -0.13 19 1 -0.06 -0.17 -0.01 -0.14 -0.09 0.00 -0.21 -0.01 0.00 20 1 0.07 0.03 0.07 0.02 0.05 0.02 0.19 0.02 -0.11 21 6 -0.04 0.05 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.01 22 1 -0.03 -0.03 -0.08 0.04 0.01 -0.02 -0.23 -0.08 0.40 23 1 0.01 0.04 -0.05 0.01 -0.04 0.04 -0.13 0.19 -0.21 24 1 0.05 0.01 0.10 0.00 -0.04 -0.03 -0.06 -0.01 -0.08 25 1 0.08 -0.01 0.03 -0.06 -0.04 -0.10 -0.05 0.01 -0.06 26 1 0.07 -0.03 -0.14 -0.03 0.00 0.06 -0.10 -0.08 -0.05 27 1 -0.12 0.00 -0.04 0.10 -0.03 -0.03 0.07 0.18 0.03 28 6 0.04 -0.04 0.01 -0.13 0.09 -0.06 0.06 -0.04 0.02 29 1 0.06 -0.10 0.00 -0.05 -0.04 -0.09 0.08 -0.04 0.02 30 1 0.07 -0.10 -0.01 -0.08 0.00 -0.10 0.06 -0.04 0.01 31 1 -0.06 -0.02 -0.03 -0.31 0.15 -0.17 0.06 -0.03 0.01 32 6 -0.03 0.01 0.06 0.00 -0.03 0.21 0.00 0.01 -0.02 33 1 -0.05 0.00 -0.04 0.01 -0.08 0.16 -0.01 0.02 -0.04 34 1 -0.06 -0.01 0.10 0.02 -0.10 0.08 -0.02 0.02 0.03 35 1 -0.09 0.00 0.08 0.01 -0.12 0.37 -0.02 0.02 -0.04 36 6 0.02 0.02 -0.06 -0.01 -0.05 -0.10 -0.03 -0.01 -0.02 37 1 -0.17 -0.42 -0.32 -0.07 0.11 0.06 -0.09 -0.09 -0.07 38 1 0.03 0.16 -0.30 -0.09 -0.18 0.08 -0.03 -0.02 -0.05 39 1 0.04 0.04 -0.05 -0.12 -0.02 0.11 0.06 -0.03 -0.17 40 1 0.02 -0.01 -0.07 -0.08 0.10 -0.25 0.01 -0.10 0.05 41 1 0.09 -0.01 0.10 -0.06 -0.04 -0.19 0.04 -0.04 0.03 42 1 0.09 -0.02 -0.19 -0.05 -0.01 -0.10 0.03 -0.07 -0.15 43 16 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 44 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.01 45 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.01 0.02 46 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.12 -0.04 -0.04 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.01 48 1 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.02 -0.09 0.05 49 1 0.01 0.01 0.01 0.00 0.01 -0.01 -0.11 0.00 -0.08 50 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.03 51 1 0.02 -0.03 -0.02 -0.08 0.03 0.02 -0.07 0.06 0.02 52 1 -0.02 0.04 -0.06 -0.07 0.04 0.03 -0.03 0.01 0.04 53 1 -0.06 0.11 -0.09 -0.01 -0.10 0.07 0.03 -0.11 0.10 40 41 42 A A A Frequencies -- 672.7465 677.2084 692.6523 Red. masses -- 3.6893 3.5445 3.6654 Frc consts -- 0.9838 0.9577 1.0361 IR Inten -- 0.8030 9.1202 0.5073 Dip. str. -- 4.7620 53.7268 2.9218 Rot. str. -- 2.9900 39.4846 -0.2302 E-M angle -- 69.1417 28.1098 91.1819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.01 0.01 0.05 0.01 0.00 0.01 0.00 2 6 -0.06 -0.01 0.04 0.09 0.00 -0.01 0.02 0.00 -0.03 3 6 0.00 -0.04 -0.04 0.02 -0.02 0.02 -0.02 0.05 0.03 4 6 0.02 0.04 0.06 0.00 -0.02 -0.03 -0.01 -0.03 -0.03 5 6 0.00 0.00 -0.06 0.01 0.00 0.02 0.02 -0.02 0.01 6 6 -0.01 0.01 0.01 0.04 0.00 0.00 0.01 0.02 -0.01 7 6 0.02 0.02 0.02 -0.03 -0.03 -0.03 0.02 0.00 0.00 8 6 0.03 0.05 0.15 -0.10 -0.07 -0.12 -0.03 0.00 0.02 9 6 0.02 0.01 0.01 -0.03 0.01 -0.04 -0.01 -0.01 0.00 10 6 0.04 0.00 -0.02 -0.08 -0.02 0.05 -0.03 -0.01 0.01 11 6 -0.08 0.11 0.02 -0.02 -0.06 -0.03 -0.04 -0.03 0.00 12 6 -0.03 0.02 -0.06 0.02 0.00 0.00 0.00 0.01 -0.02 13 6 -0.05 0.01 -0.13 0.07 -0.01 0.17 0.01 0.00 0.01 14 6 -0.02 0.00 -0.06 0.03 0.00 0.04 0.01 0.01 0.00 15 8 -0.02 0.00 0.02 0.02 -0.01 -0.04 0.01 0.00 0.00 16 1 -0.06 -0.02 -0.02 0.10 -0.02 0.01 0.03 -0.01 0.00 17 1 -0.01 -0.02 -0.07 0.03 0.04 0.03 0.05 -0.08 0.01 18 1 -0.03 0.14 -0.11 0.04 -0.19 0.16 0.04 -0.01 0.00 19 1 0.07 -0.21 -0.03 -0.01 0.21 0.03 0.02 0.00 0.00 20 1 0.03 0.00 0.15 -0.11 -0.01 -0.12 -0.04 0.00 0.02 21 6 0.03 -0.07 0.03 -0.05 0.06 -0.03 0.00 0.00 0.00 22 1 0.19 0.07 -0.25 -0.12 -0.05 0.08 0.04 0.02 -0.05 23 1 0.06 -0.19 0.14 -0.02 0.14 -0.08 0.02 -0.04 0.03 24 1 0.01 -0.05 -0.05 -0.01 0.07 0.07 0.01 0.01 -0.01 25 1 -0.12 -0.07 -0.15 0.16 0.08 0.20 0.01 0.00 0.01 26 1 -0.04 0.06 0.24 0.09 -0.04 -0.25 0.02 0.02 0.01 27 1 0.20 -0.23 -0.09 -0.26 0.18 0.08 -0.01 -0.03 0.00 28 6 0.01 -0.01 0.00 -0.03 0.03 -0.01 0.00 0.00 0.00 29 1 0.02 0.01 0.01 -0.05 0.01 -0.02 0.00 0.00 0.00 30 1 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 31 1 0.05 -0.02 0.03 -0.07 0.04 -0.03 0.00 0.00 0.00 32 6 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 33 1 0.00 0.00 0.02 0.00 -0.01 -0.01 0.00 0.01 0.01 34 1 0.01 0.02 -0.01 0.00 -0.03 0.00 0.00 0.01 0.00 35 1 0.00 0.02 -0.06 0.00 -0.03 0.08 0.01 0.01 -0.01 36 6 0.03 0.04 0.00 -0.01 -0.03 0.00 -0.03 -0.02 0.02 37 1 0.03 -0.06 -0.02 0.01 0.07 0.03 -0.02 0.05 0.00 38 1 0.01 0.08 -0.04 0.02 -0.05 0.05 0.01 -0.02 0.02 39 1 0.04 0.05 0.00 -0.07 -0.03 0.08 0.00 -0.04 -0.05 40 1 0.04 0.02 0.02 -0.04 0.03 -0.05 -0.01 -0.05 0.05 41 1 0.04 0.02 0.11 -0.06 0.00 -0.12 -0.01 -0.02 -0.04 42 1 0.06 0.02 0.00 -0.07 0.02 0.08 -0.02 -0.03 -0.01 43 16 0.06 -0.03 0.00 0.05 0.00 0.00 0.16 -0.03 -0.03 44 16 0.11 0.04 0.04 0.10 0.07 0.03 -0.04 -0.03 -0.02 45 6 -0.12 -0.04 0.01 -0.08 -0.05 0.01 -0.32 0.05 0.10 46 6 -0.22 -0.07 -0.08 -0.22 -0.08 -0.08 0.07 0.11 0.06 47 1 0.06 0.15 0.02 0.06 0.12 0.01 -0.37 -0.18 0.12 48 1 -0.14 -0.15 0.28 -0.05 -0.18 0.26 -0.31 0.19 -0.21 49 1 -0.18 0.00 -0.08 -0.19 -0.05 -0.06 0.04 0.33 -0.40 50 1 -0.15 -0.02 -0.09 -0.16 -0.03 -0.09 0.33 -0.14 0.10 51 1 -0.01 -0.01 0.03 0.05 -0.02 -0.05 0.02 -0.01 0.00 52 1 -0.01 -0.04 0.07 0.00 0.03 -0.06 0.03 -0.02 -0.01 53 1 0.05 -0.14 0.09 -0.08 0.19 -0.14 0.00 0.04 -0.02 43 44 45 A A A Frequencies -- 696.0444 735.5284 757.3116 Red. masses -- 4.0742 3.2216 3.8730 Frc consts -- 1.1630 1.0269 1.3087 IR Inten -- 8.0556 5.7568 20.5611 Dip. str. -- 46.1708 31.2239 108.3125 Rot. str. -- 0.8518 -27.3354 12.2606 E-M angle -- 88.0539 144.5882 48.1875 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.05 0.00 -0.03 -0.05 -0.01 0.03 0.06 0.01 2 6 0.04 0.00 -0.14 0.00 -0.13 -0.01 -0.08 -0.08 -0.02 3 6 -0.08 0.26 0.16 0.08 0.13 -0.02 0.02 0.05 0.00 4 6 -0.07 -0.13 -0.14 0.01 -0.04 0.03 -0.02 0.01 -0.04 5 6 0.10 -0.07 0.04 0.06 -0.02 0.12 0.02 0.02 0.00 6 6 0.00 0.02 -0.05 -0.03 -0.03 0.02 -0.02 -0.12 0.01 7 6 0.09 0.03 -0.02 0.04 0.07 0.02 0.00 -0.14 0.00 8 6 -0.04 0.02 0.07 0.00 0.02 0.01 0.01 -0.01 -0.13 9 6 0.00 -0.05 0.02 -0.12 0.20 -0.03 0.01 0.14 0.02 10 6 -0.03 0.00 0.02 -0.08 -0.05 0.01 0.12 0.02 -0.05 11 6 -0.10 0.04 0.01 -0.01 0.00 -0.01 -0.10 0.32 -0.01 12 6 -0.02 0.02 -0.05 0.01 0.01 0.00 -0.05 -0.01 0.11 13 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.04 0.01 14 6 0.01 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.04 0.04 15 8 0.02 0.02 0.02 0.03 -0.04 -0.03 -0.02 -0.03 0.03 16 1 0.03 0.01 0.02 -0.01 -0.12 -0.12 -0.14 0.03 0.01 17 1 0.27 -0.30 0.05 0.04 -0.24 0.11 0.00 0.18 0.01 18 1 0.07 0.04 -0.01 0.13 0.18 -0.24 0.05 -0.28 0.17 19 1 0.11 0.01 -0.02 -0.21 -0.13 -0.03 0.06 0.08 0.05 20 1 -0.05 0.03 0.08 0.02 0.00 0.00 -0.02 -0.05 -0.13 21 6 0.00 -0.01 0.01 0.06 -0.10 0.03 0.01 0.02 -0.01 22 1 0.11 0.04 -0.18 0.00 0.00 -0.01 0.02 -0.08 -0.18 23 1 0.05 -0.09 0.12 0.01 0.01 0.00 -0.01 -0.12 0.21 24 1 0.01 0.00 -0.01 -0.04 0.04 -0.10 -0.15 0.07 -0.02 25 1 0.00 -0.01 -0.04 0.05 0.04 0.03 0.15 0.10 0.09 26 1 0.03 0.04 0.07 0.02 0.00 -0.03 0.00 -0.11 -0.25 27 1 0.04 -0.11 -0.04 -0.01 0.02 0.00 -0.09 0.30 0.05 28 6 0.04 -0.01 0.01 -0.08 0.04 -0.03 0.00 0.01 0.00 29 1 0.03 -0.04 0.01 -0.04 0.08 -0.02 -0.01 -0.04 -0.01 30 1 0.06 -0.04 0.03 -0.14 0.13 -0.05 0.05 -0.06 0.01 31 1 0.00 0.00 -0.01 0.02 0.03 -0.01 -0.09 0.02 -0.03 32 6 0.01 0.02 -0.04 -0.01 -0.02 0.09 0.00 0.01 0.01 33 1 0.00 0.04 -0.01 0.01 -0.03 0.16 -0.01 -0.01 -0.09 34 1 0.01 0.03 -0.01 0.02 0.01 0.10 -0.03 -0.04 0.00 35 1 0.02 0.03 -0.07 0.00 0.01 0.04 -0.03 -0.04 0.11 36 6 -0.12 -0.10 0.10 0.04 0.06 -0.14 0.01 0.02 0.01 37 1 -0.11 0.17 -0.01 0.06 -0.17 -0.02 0.07 -0.14 0.05 38 1 0.01 -0.12 0.07 0.23 0.05 0.02 0.08 -0.13 0.05 39 1 0.04 -0.15 -0.22 -0.08 -0.05 -0.20 0.04 0.05 0.02 40 1 -0.03 -0.24 0.30 -0.02 0.07 -0.28 0.01 0.00 0.02 41 1 0.00 -0.08 -0.14 -0.14 -0.03 -0.14 0.05 0.05 -0.02 42 1 -0.06 -0.14 -0.16 -0.09 0.05 0.21 0.03 0.02 -0.12 43 16 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.01 44 16 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 0.01 45 6 0.08 -0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 -0.01 46 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 47 1 0.12 0.07 -0.03 0.00 0.00 0.00 0.07 0.07 -0.01 48 1 0.04 -0.04 0.09 0.01 0.00 0.00 -0.15 0.08 0.05 49 1 -0.01 -0.08 0.10 0.00 -0.01 0.01 0.06 0.05 0.02 50 1 -0.08 0.05 -0.03 -0.01 0.00 0.00 0.02 0.06 0.00 51 1 0.01 -0.02 0.00 0.14 -0.09 0.01 -0.06 0.01 0.00 52 1 0.00 -0.02 0.01 0.18 -0.19 0.03 -0.10 0.11 -0.04 53 1 -0.01 0.01 -0.01 0.06 0.09 -0.05 0.01 -0.11 0.04 46 47 48 A A A Frequencies -- 773.5288 776.7886 808.4141 Red. masses -- 2.5325 2.8904 1.6907 Frc consts -- 0.8928 1.0276 0.6510 IR Inten -- 15.1680 2.0083 6.2314 Dip. str. -- 78.2272 10.3140 30.7510 Rot. str. -- 16.3007 -8.3785 30.4609 E-M angle -- 49.3316 106.2618 32.4366 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.12 0.03 -0.05 -0.09 -0.01 -0.03 -0.05 -0.02 2 6 0.11 -0.01 -0.03 0.09 0.07 0.01 0.02 0.03 -0.02 3 6 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.06 0.00 4 6 0.06 -0.02 -0.01 0.02 -0.01 0.06 0.05 -0.04 0.06 5 6 -0.05 -0.03 -0.10 0.01 0.00 -0.02 0.00 0.00 0.01 6 6 -0.07 -0.04 -0.01 -0.01 0.12 -0.03 -0.09 0.04 -0.05 7 6 -0.04 0.00 0.00 0.04 0.00 0.03 0.00 -0.04 -0.02 8 6 0.05 0.03 0.06 0.06 0.05 0.04 -0.01 -0.01 -0.05 9 6 -0.11 0.12 -0.01 -0.03 -0.14 0.00 0.01 -0.03 0.03 10 6 -0.04 -0.01 0.02 -0.10 -0.07 -0.01 0.11 0.05 -0.01 11 6 0.06 0.03 0.01 0.06 0.23 -0.03 -0.04 -0.03 0.01 12 6 0.01 0.00 -0.01 0.03 0.01 0.03 -0.03 -0.02 0.02 13 6 -0.03 0.00 -0.03 -0.02 -0.06 0.01 0.02 0.03 0.00 14 6 0.00 -0.01 -0.02 0.02 -0.04 0.04 -0.01 0.01 -0.02 15 8 0.04 -0.02 -0.02 0.02 0.03 -0.01 0.01 0.01 0.03 16 1 0.05 0.11 -0.05 0.15 -0.04 -0.07 0.01 0.04 -0.14 17 1 -0.08 0.24 -0.09 0.01 -0.02 -0.02 0.02 0.00 0.02 18 1 -0.20 0.05 0.09 0.00 0.11 -0.10 0.03 -0.13 0.10 19 1 0.10 0.02 0.00 0.02 -0.16 -0.01 0.02 0.10 0.02 20 1 0.07 0.04 0.06 0.15 -0.02 0.02 -0.05 0.02 -0.04 21 6 0.04 -0.07 0.03 -0.05 0.04 -0.02 0.01 0.02 -0.01 22 1 -0.03 -0.01 0.03 -0.09 -0.10 -0.06 0.03 0.01 0.00 23 1 -0.01 0.04 -0.06 -0.01 0.07 -0.06 0.00 -0.05 0.07 24 1 -0.01 -0.01 -0.03 -0.17 0.07 -0.16 0.08 -0.04 0.12 25 1 -0.04 -0.02 -0.06 0.17 0.10 0.04 -0.08 -0.05 0.00 26 1 -0.02 -0.02 0.01 0.04 -0.12 -0.33 -0.04 0.02 0.10 27 1 0.05 -0.01 -0.02 -0.15 0.31 0.06 0.07 -0.07 -0.02 28 6 0.03 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 29 1 -0.04 -0.05 -0.01 0.03 0.06 0.01 0.03 0.03 0.00 30 1 0.12 -0.12 0.04 -0.10 0.12 -0.03 -0.06 0.07 -0.03 31 1 -0.12 0.03 -0.04 0.15 -0.04 0.04 0.10 -0.03 0.01 32 6 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 33 1 -0.01 0.00 -0.19 0.01 0.02 0.16 0.00 0.01 0.13 34 1 -0.05 -0.07 -0.03 0.04 0.07 0.01 0.02 0.04 0.05 35 1 -0.04 -0.07 0.16 0.04 0.07 -0.16 0.02 0.04 -0.08 36 6 -0.01 -0.07 0.12 -0.02 -0.04 -0.01 0.04 -0.04 -0.01 37 1 -0.08 -0.12 -0.07 -0.13 0.11 -0.11 -0.14 0.01 -0.10 38 1 0.09 0.03 -0.03 -0.09 0.16 -0.08 -0.12 0.08 -0.09 39 1 -0.18 -0.13 0.22 -0.09 -0.09 -0.01 -0.32 -0.23 0.07 40 1 -0.01 0.22 0.16 -0.03 0.02 -0.04 -0.05 0.31 -0.18 41 1 -0.19 0.02 -0.33 -0.09 -0.05 -0.01 -0.30 -0.15 -0.18 42 1 -0.08 0.23 0.29 -0.06 0.02 0.20 -0.07 0.25 0.33 43 16 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 44 16 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 45 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 47 1 -0.02 -0.01 0.00 0.01 0.04 -0.01 0.01 0.00 0.00 48 1 0.01 0.00 -0.02 -0.06 0.04 0.02 0.00 0.00 0.01 49 1 0.00 0.01 0.00 0.05 0.04 0.04 -0.01 -0.01 -0.01 50 1 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 51 1 0.09 -0.07 0.01 0.00 0.12 -0.03 -0.07 -0.03 0.01 52 1 0.12 -0.14 0.03 0.08 -0.09 0.06 -0.14 0.16 -0.04 53 1 0.05 0.05 -0.02 -0.04 0.17 -0.05 0.00 -0.18 0.06 49 50 51 A A A Frequencies -- 858.2597 869.4713 873.9888 Red. masses -- 2.4884 1.5569 1.9017 Frc consts -- 1.0799 0.6935 0.8559 IR Inten -- 6.6229 7.4430 7.8178 Dip. str. -- 30.7846 34.1507 35.6849 Rot. str. -- -16.4584 2.5697 23.7170 E-M angle -- 107.8340 88.4516 61.7568 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 2 6 0.20 0.09 0.03 0.00 -0.01 0.00 -0.02 0.01 0.01 3 6 -0.01 -0.08 0.04 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 5 6 0.01 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.02 6 6 -0.10 -0.03 0.01 0.00 0.00 0.00 0.03 0.01 0.02 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 8 6 0.04 0.00 -0.05 0.01 0.01 0.00 -0.06 0.03 0.00 9 6 -0.09 0.06 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 10 6 0.05 0.04 -0.02 0.02 -0.03 -0.01 -0.06 0.07 0.01 11 6 -0.06 -0.02 -0.03 0.01 0.00 0.02 -0.05 0.04 -0.08 12 6 -0.07 -0.04 0.04 -0.03 0.02 -0.01 0.04 -0.09 0.02 13 6 0.06 0.03 -0.01 0.01 -0.04 0.00 0.00 0.13 -0.02 14 6 -0.02 0.03 0.01 -0.01 0.00 0.00 0.03 0.03 0.05 15 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 0.17 0.14 -0.05 0.00 0.00 -0.01 -0.01 -0.02 0.05 17 1 0.01 0.18 0.05 0.00 0.02 0.00 0.03 -0.01 -0.02 18 1 0.04 -0.02 0.00 0.00 0.01 0.00 0.03 -0.07 0.03 19 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.05 -0.06 0.02 20 1 0.07 0.01 -0.05 -0.02 -0.01 0.01 0.06 0.04 -0.02 21 6 0.04 -0.03 0.01 -0.01 0.03 -0.01 0.04 -0.09 0.03 22 1 0.06 0.00 -0.03 0.10 0.08 -0.05 -0.29 -0.26 0.06 23 1 -0.04 -0.17 0.11 0.00 -0.13 0.04 -0.04 0.23 -0.14 24 1 0.12 -0.02 0.04 -0.11 0.05 -0.07 0.38 -0.13 0.15 25 1 0.00 -0.03 -0.05 0.11 0.07 0.08 -0.27 -0.21 -0.29 26 1 -0.03 0.05 0.07 0.07 0.06 0.01 -0.20 -0.17 -0.10 27 1 0.05 0.02 0.01 -0.02 -0.03 0.00 -0.01 0.23 0.06 28 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 1 -0.01 0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 30 1 -0.09 0.09 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 31 1 0.09 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.00 32 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.03 34 1 0.03 0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 35 1 0.04 0.05 -0.14 0.00 0.00 0.01 0.01 0.01 -0.03 36 6 -0.11 -0.02 -0.06 0.00 0.00 0.00 0.01 0.01 0.01 37 1 -0.20 -0.13 -0.13 -0.01 -0.01 -0.01 0.03 0.02 0.02 38 1 -0.03 0.12 -0.11 0.01 0.01 0.00 0.01 0.01 0.01 39 1 0.26 0.16 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 40 1 -0.04 -0.44 0.08 -0.01 -0.01 -0.01 0.02 0.05 0.02 41 1 0.20 0.16 0.08 0.00 0.01 -0.01 -0.01 -0.04 0.02 42 1 -0.09 -0.32 0.03 0.00 0.00 0.01 0.02 -0.01 -0.07 43 16 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 44 16 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 45 6 0.00 0.00 0.00 0.11 0.09 0.04 0.04 0.03 0.01 46 6 0.00 0.00 0.00 -0.13 0.04 0.03 -0.05 0.01 0.01 47 1 0.01 0.00 0.00 -0.19 -0.32 0.04 -0.06 -0.10 0.01 48 1 0.00 0.00 0.00 0.37 0.06 -0.37 0.12 0.03 -0.13 49 1 0.00 -0.01 0.00 -0.33 -0.05 -0.42 -0.11 -0.01 -0.15 50 1 0.01 0.00 0.00 0.30 -0.24 0.07 0.12 -0.07 0.02 51 1 0.00 -0.05 0.02 -0.02 0.02 -0.01 0.02 -0.04 0.03 52 1 -0.03 0.03 -0.01 -0.02 0.03 -0.01 0.06 -0.11 0.05 53 1 0.04 -0.12 0.04 -0.02 0.01 -0.01 0.06 -0.07 0.05 52 53 54 A A A Frequencies -- 875.6530 881.6807 909.0086 Red. masses -- 2.5428 2.7260 2.0260 Frc consts -- 1.1488 1.2485 0.9863 IR Inten -- 4.6288 5.3916 8.1612 Dip. str. -- 21.0885 24.3958 35.8175 Rot. str. -- 20.5049 11.9341 -49.1445 E-M angle -- 31.4313 62.2623 166.8340 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.05 0.03 0.00 -0.06 -0.01 0.01 2 6 -0.04 0.01 0.07 -0.03 -0.06 -0.11 -0.01 0.07 0.05 3 6 -0.05 0.00 0.02 0.02 0.01 -0.06 -0.02 0.04 0.01 4 6 0.02 -0.04 -0.14 0.01 0.04 0.18 -0.01 0.01 -0.04 5 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.00 -0.06 0.01 6 6 0.02 0.02 0.13 0.01 0.01 -0.13 0.03 -0.06 -0.02 7 6 0.02 0.07 0.01 -0.01 0.05 0.04 0.02 -0.03 -0.01 8 6 0.09 -0.02 0.01 0.07 -0.01 -0.01 0.07 0.05 -0.04 9 6 -0.01 -0.04 -0.02 0.04 0.00 0.03 0.03 0.02 -0.01 10 6 0.01 -0.05 -0.05 -0.03 -0.02 0.00 -0.07 0.03 0.09 11 6 -0.07 -0.06 -0.09 -0.10 -0.08 -0.12 -0.09 -0.06 -0.06 12 6 -0.11 -0.06 0.03 -0.07 -0.05 0.05 -0.01 0.03 0.07 13 6 0.11 0.00 -0.01 0.04 0.00 -0.04 -0.08 -0.04 -0.03 14 6 -0.02 0.06 0.10 0.01 0.06 0.08 0.05 0.00 -0.04 15 8 -0.03 0.00 -0.03 0.01 0.00 0.05 0.01 -0.01 -0.01 16 1 -0.04 0.00 0.14 -0.01 -0.08 -0.22 -0.02 0.09 0.12 17 1 0.00 -0.08 -0.01 -0.14 -0.02 -0.06 -0.02 0.47 0.04 18 1 0.00 0.18 -0.14 -0.04 0.17 -0.13 -0.06 -0.03 0.07 19 1 -0.02 -0.09 -0.03 -0.10 -0.13 -0.01 0.02 0.05 0.01 20 1 0.20 -0.07 -0.01 0.26 -0.04 -0.04 0.21 0.15 -0.06 21 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.05 22 1 0.08 -0.01 -0.10 0.03 -0.03 -0.03 0.08 0.06 0.03 23 1 -0.07 -0.31 0.09 -0.04 -0.18 0.10 0.06 0.01 0.21 24 1 0.15 0.03 -0.14 0.09 0.02 -0.15 -0.20 0.03 -0.06 25 1 0.14 0.03 -0.01 0.09 0.02 -0.07 0.03 0.06 0.00 26 1 0.05 0.08 -0.05 0.05 0.05 -0.07 0.11 0.05 0.00 27 1 -0.10 0.20 0.11 0.00 0.24 0.09 0.19 0.03 -0.05 28 6 0.04 -0.02 0.02 -0.01 0.03 -0.01 0.02 -0.05 0.02 29 1 0.07 -0.05 0.01 -0.07 -0.01 -0.02 0.12 0.00 0.03 30 1 0.04 -0.03 0.00 0.06 -0.07 0.01 -0.08 0.09 -0.04 31 1 0.01 -0.01 -0.01 -0.12 0.04 -0.03 0.16 -0.04 0.02 32 6 -0.01 0.01 -0.02 0.02 0.01 0.03 -0.02 -0.01 -0.03 33 1 0.01 -0.02 0.01 -0.02 0.00 -0.13 0.01 0.00 0.12 34 1 0.02 0.00 -0.08 -0.05 -0.05 0.08 0.05 0.04 -0.11 35 1 0.01 -0.01 0.01 -0.05 -0.04 0.12 0.05 0.02 -0.07 36 6 0.04 0.03 0.01 -0.03 -0.05 0.05 0.04 -0.01 -0.02 37 1 0.11 -0.28 -0.02 -0.08 0.36 0.06 0.07 0.06 0.08 38 1 0.12 0.29 -0.08 -0.07 -0.33 0.14 -0.13 -0.14 0.01 39 1 -0.07 -0.02 0.06 -0.04 -0.08 0.00 -0.08 -0.03 0.09 40 1 0.07 0.26 0.09 -0.07 -0.14 -0.03 0.00 0.15 -0.11 41 1 -0.14 -0.08 -0.25 0.06 0.08 0.19 -0.04 -0.08 0.06 42 1 -0.03 0.15 -0.02 0.07 0.03 0.09 0.03 0.04 -0.11 43 16 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 44 16 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 45 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 46 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 47 1 0.01 0.02 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 48 1 0.00 -0.02 0.03 0.01 -0.02 0.02 0.00 -0.01 0.01 49 1 0.03 0.00 0.04 0.01 -0.01 0.01 -0.03 -0.02 -0.03 50 1 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.04 0.00 0.00 51 1 -0.07 0.17 -0.03 -0.01 0.06 -0.01 0.17 -0.24 0.03 52 1 0.01 -0.02 0.06 0.04 -0.04 0.03 0.08 -0.07 -0.08 53 1 0.02 -0.01 0.05 0.00 0.05 0.00 -0.07 0.22 -0.16 55 56 57 A A A Frequencies -- 930.5583 939.0464 948.1368 Red. masses -- 2.0034 2.1547 2.0440 Frc consts -- 1.0221 1.1195 1.0826 IR Inten -- 14.4684 1.1112 6.4834 Dip. str. -- 62.0275 4.7207 27.2797 Rot. str. -- 2.2825 5.3124 -15.2156 E-M angle -- 84.7905 49.9302 107.1742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.11 -0.08 -0.03 -0.06 0.08 0.01 2 6 -0.02 0.01 -0.02 0.02 0.01 0.04 -0.03 -0.08 -0.05 3 6 0.03 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.05 0.02 4 6 -0.03 0.05 0.02 -0.06 -0.09 -0.04 0.02 -0.01 0.05 5 6 0.03 -0.08 0.01 -0.02 0.06 -0.01 -0.01 0.06 0.05 6 6 0.04 -0.02 0.01 -0.01 0.02 -0.05 0.01 0.07 0.04 7 6 -0.03 -0.03 -0.03 -0.06 -0.05 -0.04 0.00 -0.07 -0.04 8 6 -0.04 0.06 0.03 0.04 0.00 0.01 0.03 0.04 -0.02 9 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.08 -0.02 10 6 -0.04 -0.01 -0.03 -0.02 0.00 0.06 -0.02 0.00 0.08 11 6 0.12 0.02 0.07 0.05 0.02 -0.01 0.03 0.03 -0.01 12 6 -0.08 -0.05 -0.06 -0.07 -0.04 0.02 -0.06 -0.04 0.04 13 6 0.12 0.02 -0.03 0.04 0.01 -0.05 0.02 0.02 -0.04 14 6 -0.05 0.04 0.04 -0.01 0.03 -0.02 -0.01 0.03 -0.05 15 8 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.01 -0.03 16 1 0.00 -0.03 -0.03 -0.03 0.10 0.32 0.07 -0.25 -0.24 17 1 0.01 0.55 0.05 0.04 -0.31 -0.03 0.08 -0.23 0.04 18 1 -0.13 -0.08 0.17 -0.06 -0.16 0.15 0.05 -0.21 0.13 19 1 0.03 0.14 0.02 0.06 0.17 0.01 0.05 0.16 0.02 20 1 -0.22 0.10 0.06 0.06 0.12 0.02 0.08 0.20 -0.02 21 6 -0.01 -0.02 0.00 -0.02 0.01 0.03 -0.03 0.02 0.04 22 1 0.05 0.02 -0.08 0.07 0.02 -0.02 0.05 0.01 0.02 23 1 -0.11 -0.29 -0.16 -0.07 -0.21 0.01 -0.05 -0.14 0.05 24 1 0.20 0.00 -0.11 0.06 0.01 -0.08 0.06 0.00 -0.03 25 1 0.12 -0.01 -0.09 0.03 0.00 -0.04 -0.04 -0.02 0.00 26 1 0.01 0.08 0.03 0.03 0.08 0.07 -0.01 0.07 0.14 27 1 -0.14 -0.03 0.04 0.13 -0.01 -0.03 0.22 -0.08 -0.08 28 6 0.01 -0.03 0.00 -0.09 0.05 -0.06 0.07 0.00 0.03 29 1 0.05 0.02 0.01 -0.18 0.15 -0.03 0.03 -0.12 0.01 30 1 -0.05 0.06 -0.01 -0.11 0.09 0.01 0.18 -0.17 0.05 31 1 0.10 -0.03 0.02 0.02 0.00 0.04 -0.13 0.02 -0.03 32 6 -0.02 -0.01 0.01 0.04 -0.04 0.04 -0.02 0.04 -0.01 33 1 0.00 0.00 0.09 -0.06 0.08 -0.11 0.05 -0.08 0.02 34 1 0.03 0.02 -0.04 -0.09 -0.01 0.35 0.05 -0.02 -0.25 35 1 0.03 0.00 -0.01 -0.08 0.06 -0.14 0.03 -0.08 0.21 36 6 0.02 -0.04 -0.01 0.06 0.08 0.05 -0.02 0.03 -0.06 37 1 0.00 0.05 0.03 -0.04 0.12 0.01 0.00 -0.04 -0.04 38 1 0.09 -0.08 0.07 -0.08 -0.07 0.01 0.09 0.13 0.00 39 1 -0.07 -0.04 0.11 0.05 0.10 0.10 0.04 0.03 -0.15 40 1 -0.08 -0.01 -0.21 0.09 0.14 0.11 0.00 -0.10 -0.02 41 1 0.05 0.02 0.15 -0.02 -0.12 0.04 0.00 0.05 -0.06 42 1 0.05 0.00 -0.11 -0.04 -0.10 -0.08 -0.04 -0.05 0.14 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 46 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 47 1 -0.09 0.02 0.00 -0.06 0.00 0.00 -0.04 0.01 0.00 48 1 0.03 -0.02 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.02 49 1 0.07 0.03 0.09 0.04 0.02 0.04 0.02 0.01 0.03 50 1 -0.11 0.00 -0.02 -0.06 0.00 -0.01 -0.04 0.00 0.00 51 1 0.01 0.06 -0.01 0.11 -0.11 0.01 0.14 -0.21 0.02 52 1 0.07 -0.10 0.05 0.07 -0.05 -0.05 0.04 -0.01 -0.09 53 1 0.02 0.04 0.01 -0.06 0.18 -0.11 -0.09 0.19 -0.15 58 59 60 A A A Frequencies -- 954.1930 962.6884 968.0307 Red. masses -- 2.2794 1.9781 2.2677 Frc consts -- 1.2227 1.0801 1.2520 IR Inten -- 4.2201 11.6326 0.9942 Dip. str. -- 17.6440 48.2057 4.0972 Rot. str. -- 10.7824 -40.3549 1.9728 E-M angle -- 62.7541 138.0995 76.0443 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 -0.06 0.01 -0.02 0.01 0.04 -0.05 0.01 2 6 -0.01 -0.10 -0.02 -0.02 0.04 0.01 -0.04 0.07 -0.01 3 6 0.05 0.08 -0.06 0.00 0.00 -0.02 0.01 0.05 -0.01 4 6 -0.02 0.00 -0.01 0.03 0.05 -0.02 0.04 0.15 0.00 5 6 0.03 -0.06 -0.03 -0.01 0.04 -0.02 0.00 0.04 0.00 6 6 -0.02 0.10 0.10 0.01 -0.01 0.04 0.06 -0.04 0.10 7 6 0.00 -0.05 0.05 0.05 -0.06 0.06 -0.04 0.02 -0.02 8 6 -0.01 0.10 -0.04 -0.11 0.07 -0.03 0.06 -0.05 0.00 9 6 -0.05 -0.10 -0.01 0.02 0.00 -0.01 -0.01 0.00 -0.02 10 6 0.02 -0.02 0.01 -0.02 0.11 0.01 0.00 -0.04 0.03 11 6 -0.03 -0.04 -0.03 0.05 -0.04 -0.03 -0.01 0.04 0.00 12 6 0.03 0.00 0.04 -0.02 0.02 -0.01 0.00 -0.02 0.03 13 6 -0.03 -0.02 0.02 -0.01 -0.06 -0.05 0.01 0.03 0.01 14 6 0.00 0.00 -0.03 -0.01 0.01 0.06 0.00 0.00 -0.05 15 8 0.00 0.01 -0.05 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 16 1 0.03 -0.17 0.01 -0.02 0.05 -0.03 -0.04 0.09 -0.10 17 1 -0.16 0.47 -0.02 -0.06 -0.37 -0.06 0.02 -0.34 -0.02 18 1 -0.07 0.04 -0.01 0.13 -0.02 -0.09 -0.02 -0.05 0.06 19 1 -0.06 -0.09 0.04 0.00 -0.20 0.03 -0.05 0.12 0.00 20 1 0.08 0.11 -0.05 -0.12 -0.03 -0.03 0.10 0.03 0.00 21 6 0.01 0.03 -0.01 0.06 -0.03 0.06 -0.04 0.01 0.00 22 1 0.00 0.02 0.11 0.09 0.09 -0.01 -0.03 -0.03 0.03 23 1 0.03 0.09 0.05 -0.05 -0.17 -0.10 0.01 0.05 0.07 24 1 -0.08 0.01 -0.01 -0.21 0.07 -0.13 0.11 -0.04 0.06 25 1 -0.04 0.02 0.13 0.24 0.11 -0.11 -0.13 -0.05 0.07 26 1 -0.02 0.01 0.08 0.15 0.07 -0.12 -0.09 -0.01 0.12 27 1 0.11 -0.06 -0.04 -0.06 0.17 0.07 0.12 -0.12 -0.07 28 6 -0.03 0.02 -0.04 -0.01 0.01 0.00 -0.04 0.02 0.00 29 1 -0.19 0.13 -0.02 0.03 -0.03 0.00 0.04 -0.02 -0.01 30 1 0.00 0.01 0.06 -0.02 0.01 -0.03 -0.07 0.04 -0.08 31 1 0.04 -0.04 0.07 -0.04 0.03 -0.03 -0.06 0.05 -0.06 32 6 0.02 -0.02 0.07 0.01 -0.01 -0.01 0.03 -0.03 -0.01 33 1 -0.04 0.04 -0.06 -0.01 0.02 -0.02 -0.04 0.08 -0.07 34 1 -0.06 -0.04 0.22 -0.01 0.01 0.06 -0.05 0.02 0.23 35 1 -0.06 0.00 0.04 -0.01 0.03 -0.08 -0.05 0.08 -0.20 36 6 -0.02 0.00 0.09 -0.04 -0.07 0.03 -0.06 -0.17 0.01 37 1 -0.02 -0.18 -0.10 0.04 -0.08 0.01 0.09 -0.17 0.03 38 1 0.18 0.31 -0.04 -0.01 0.06 -0.03 0.17 0.09 0.02 39 1 0.10 0.09 0.11 -0.06 -0.10 -0.01 -0.18 -0.24 0.04 40 1 -0.03 -0.13 0.06 -0.04 -0.03 0.04 -0.16 -0.11 -0.20 41 1 0.15 0.18 -0.06 0.00 0.06 -0.06 0.08 0.14 0.05 42 1 0.01 -0.06 -0.06 0.05 0.14 -0.01 0.15 0.23 -0.14 43 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 0.00 -0.01 0.01 0.04 0.00 0.00 -0.02 46 6 0.00 0.01 0.00 0.01 -0.02 -0.04 -0.01 0.01 0.02 47 1 0.04 0.01 0.00 -0.16 -0.01 0.01 0.08 0.01 -0.01 48 1 -0.02 -0.02 0.03 0.11 -0.04 -0.06 -0.07 0.03 0.03 49 1 -0.01 -0.01 -0.01 0.11 0.05 0.12 -0.06 -0.03 -0.06 50 1 0.03 0.02 0.00 -0.18 -0.01 -0.03 0.10 0.00 0.02 51 1 -0.04 -0.07 0.01 0.07 -0.35 0.08 0.06 0.04 -0.02 52 1 -0.12 0.15 -0.06 -0.12 0.16 -0.15 0.09 -0.10 0.02 53 1 -0.02 -0.14 0.01 -0.04 -0.13 -0.07 -0.03 0.19 -0.06 61 62 63 A A A Frequencies -- 975.6247 980.5433 993.7880 Red. masses -- 1.4618 1.5572 2.0703 Frc consts -- 0.8198 0.8821 1.2047 IR Inten -- 1.6353 4.5307 4.7597 Dip. str. -- 6.6867 18.4335 19.1069 Rot. str. -- 14.2102 -24.0043 -2.4944 E-M angle -- 66.3989 156.9271 93.8649 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.10 0.00 0.00 0.00 0.01 0.00 -0.01 2 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 3 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 4 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 5 6 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.03 0.02 0.02 6 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.01 7 6 0.01 -0.01 0.00 0.02 -0.03 0.01 0.02 -0.03 -0.01 8 6 -0.01 0.03 0.00 0.00 0.03 -0.02 0.08 0.02 -0.07 9 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.00 10 6 0.00 -0.01 0.00 -0.03 0.05 -0.01 -0.08 0.11 -0.06 11 6 0.00 0.00 0.00 0.04 -0.02 0.03 -0.01 -0.02 0.05 12 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.05 0.10 0.03 13 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.05 0.08 14 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 -0.09 -0.04 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 16 1 0.01 -0.08 -0.06 0.01 -0.02 0.00 0.02 -0.08 -0.02 17 1 0.00 0.22 0.03 -0.03 -0.07 -0.01 -0.08 -0.07 0.00 18 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.05 0.01 19 1 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.02 0.05 0.01 20 1 -0.01 0.03 0.00 -0.05 0.01 -0.02 0.04 0.03 -0.06 21 6 0.00 0.01 0.00 0.02 -0.03 0.02 0.01 -0.11 -0.02 22 1 -0.01 0.00 0.01 0.05 0.05 -0.02 0.21 0.20 -0.07 23 1 0.00 0.01 -0.01 -0.03 -0.10 -0.06 0.07 -0.09 0.28 24 1 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.07 -0.01 0.38 25 1 -0.01 0.00 0.02 0.12 0.02 -0.10 0.10 -0.05 -0.28 26 1 -0.01 0.00 0.01 0.05 0.03 -0.04 0.17 0.00 -0.10 27 1 0.01 -0.01 0.00 -0.11 0.00 0.03 -0.22 -0.11 -0.02 28 6 -0.06 0.03 0.09 0.00 0.00 0.00 0.00 0.01 0.00 29 1 0.45 -0.30 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 30 1 -0.19 0.09 -0.27 0.00 0.00 0.00 0.01 -0.02 0.00 31 1 -0.26 0.24 -0.28 -0.01 0.01 -0.01 -0.03 0.01 -0.01 32 6 0.06 -0.01 -0.08 0.00 0.00 0.00 0.02 0.00 0.01 33 1 -0.07 0.13 -0.32 0.00 0.00 -0.02 -0.01 0.01 -0.07 34 1 -0.10 -0.01 0.23 -0.01 -0.01 0.01 -0.03 -0.02 0.07 35 1 -0.11 0.08 -0.25 -0.01 0.00 0.01 -0.03 0.00 0.02 36 6 0.01 0.04 -0.03 0.00 0.01 0.01 0.00 0.00 0.01 37 1 -0.01 0.02 -0.01 -0.01 0.02 0.00 -0.02 0.01 -0.03 38 1 0.02 0.02 0.01 -0.01 0.00 0.00 0.02 0.04 0.00 39 1 0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.02 40 1 0.03 0.04 0.01 0.01 0.02 0.03 0.01 0.02 0.02 41 1 -0.05 -0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.03 42 1 -0.03 -0.02 0.07 -0.01 0.00 0.01 0.01 0.01 -0.01 43 16 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 -0.01 44 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.07 -0.11 0.01 -0.02 0.04 46 6 0.00 0.00 0.00 -0.03 0.06 0.10 0.00 0.02 -0.04 47 1 -0.01 0.00 0.00 0.47 0.09 -0.04 -0.08 -0.05 0.03 48 1 0.01 0.00 0.00 -0.31 -0.02 0.31 0.10 -0.06 -0.03 49 1 0.01 0.00 0.01 -0.26 -0.12 -0.31 0.07 0.09 0.03 50 1 -0.01 0.00 0.00 0.49 0.09 0.08 -0.10 0.00 -0.03 51 1 -0.02 0.00 0.00 0.03 -0.08 0.02 -0.07 0.28 -0.03 52 1 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.18 -0.29 0.21 53 1 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.13 -0.01 0.15 64 65 66 A A A Frequencies -- 996.2288 1005.2807 1018.8421 Red. masses -- 2.2437 1.9961 1.6931 Frc consts -- 1.3120 1.1885 1.0355 IR Inten -- 3.1506 5.0822 17.8615 Dip. str. -- 12.6166 20.1685 69.9389 Rot. str. -- -5.6937 -2.5475 -37.1478 E-M angle -- 153.4019 94.7332 131.9525 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.05 -0.02 -0.02 2 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.00 0.02 3 6 -0.01 0.00 -0.02 0.01 0.00 0.06 -0.03 -0.02 0.02 4 6 -0.01 -0.01 0.00 0.03 0.01 0.01 0.07 -0.01 0.00 5 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 -0.06 0.02 6 6 0.01 0.01 -0.01 -0.03 0.00 0.03 -0.01 0.01 0.00 7 6 0.03 0.02 0.03 -0.07 -0.05 -0.08 0.03 0.06 0.01 8 6 0.00 -0.01 -0.06 0.03 0.04 0.11 -0.01 -0.08 -0.04 9 6 -0.01 -0.01 0.00 0.06 0.01 -0.01 0.09 -0.02 0.00 10 6 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 0.03 0.01 11 6 0.00 0.00 0.02 -0.03 -0.08 -0.05 0.02 0.04 0.04 12 6 -0.02 0.00 0.01 0.02 0.04 -0.04 -0.02 -0.01 -0.01 13 6 0.02 0.02 0.02 -0.07 -0.04 -0.04 0.02 0.03 -0.01 14 6 -0.01 -0.01 -0.03 0.04 -0.01 0.08 -0.01 0.00 -0.01 15 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 16 1 0.01 -0.02 0.03 -0.05 0.04 -0.09 -0.10 0.07 0.00 17 1 -0.10 0.00 -0.02 0.21 0.08 0.06 -0.07 0.39 0.04 18 1 0.07 0.08 -0.11 -0.18 -0.20 0.27 0.08 0.09 -0.10 19 1 -0.06 -0.09 0.00 0.15 0.24 0.00 -0.07 -0.06 -0.02 20 1 -0.01 -0.08 -0.06 0.06 0.20 0.12 -0.09 -0.15 -0.04 21 6 0.00 -0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.05 22 1 0.04 0.04 0.02 0.00 0.01 -0.08 0.00 -0.01 -0.05 23 1 0.00 -0.04 0.05 0.03 0.02 -0.02 -0.02 -0.04 0.00 24 1 0.02 0.00 0.07 -0.14 0.00 -0.03 0.07 0.00 0.02 25 1 0.01 -0.01 -0.01 0.08 0.03 -0.15 -0.01 -0.02 -0.06 26 1 0.01 0.03 0.05 0.11 -0.04 -0.21 -0.02 -0.01 0.01 27 1 -0.01 -0.09 -0.03 -0.10 0.25 0.10 -0.02 -0.04 -0.01 28 6 0.00 -0.01 0.00 0.01 0.04 -0.02 0.02 0.06 -0.03 29 1 0.03 0.00 0.01 -0.15 0.00 -0.03 -0.24 0.00 -0.04 30 1 -0.03 0.03 -0.01 0.13 -0.13 0.06 0.22 -0.21 0.11 31 1 0.03 -0.01 0.00 -0.15 0.02 0.00 -0.21 0.02 0.01 32 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 -0.05 0.02 33 1 0.00 0.00 -0.04 -0.02 0.04 0.09 -0.04 0.06 0.13 34 1 -0.01 -0.02 -0.01 0.01 0.04 0.10 0.01 0.06 0.17 35 1 -0.01 -0.01 0.04 0.01 0.06 -0.15 0.01 0.08 -0.23 36 6 0.01 0.00 0.02 -0.03 0.01 -0.06 -0.06 0.03 -0.03 37 1 -0.01 0.04 0.00 0.05 -0.12 -0.01 0.11 -0.03 0.04 38 1 -0.01 -0.02 0.01 -0.03 0.11 -0.06 -0.15 0.05 -0.08 39 1 0.00 0.00 0.03 0.01 0.00 -0.13 0.04 -0.01 -0.24 40 1 0.02 0.04 0.05 -0.03 -0.11 -0.07 0.04 -0.06 0.19 41 1 0.00 -0.01 0.01 -0.01 0.04 -0.07 -0.07 0.02 -0.18 42 1 0.01 0.01 -0.02 -0.03 -0.01 0.10 -0.02 0.11 0.18 43 16 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 44 16 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.04 0.19 -0.10 -0.02 0.05 -0.03 0.01 -0.01 0.01 46 6 0.01 -0.20 0.11 0.01 -0.05 0.03 0.00 0.01 -0.01 47 1 -0.11 0.19 -0.12 0.00 0.06 -0.04 0.00 -0.02 0.01 48 1 -0.26 0.44 -0.25 -0.08 0.11 -0.05 0.01 -0.01 0.00 49 1 -0.14 -0.53 0.23 -0.06 -0.18 0.06 0.02 0.05 -0.01 50 1 -0.02 -0.20 0.11 0.01 -0.05 0.04 -0.01 0.00 -0.01 51 1 0.03 -0.04 0.01 -0.10 0.19 -0.02 0.14 -0.17 0.03 52 1 0.02 -0.02 -0.01 0.01 -0.04 0.10 0.07 -0.06 -0.07 53 1 0.00 0.02 -0.02 0.06 -0.08 0.10 -0.08 0.21 -0.14 67 68 69 A A A Frequencies -- 1021.4454 1026.4140 1052.9489 Red. masses -- 1.8272 2.4170 2.0512 Frc consts -- 1.1233 1.5003 1.3399 IR Inten -- 13.4752 1.3833 40.4085 Dip. str. -- 52.6292 5.3765 153.0991 Rot. str. -- -41.6219 -19.7710 66.3390 E-M angle -- 134.5502 130.7731 64.1990 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 2 6 0.02 0.08 -0.09 -0.01 0.05 0.01 0.04 -0.08 0.06 3 6 0.02 0.01 -0.01 -0.01 -0.03 -0.01 0.11 0.07 -0.07 4 6 -0.08 -0.05 0.05 0.03 -0.01 0.00 0.01 -0.01 -0.05 5 6 0.01 0.00 -0.05 -0.01 0.03 -0.01 0.06 0.02 -0.06 6 6 0.06 -0.04 0.05 0.01 -0.04 -0.03 -0.08 0.03 -0.04 7 6 -0.05 0.02 0.02 0.08 -0.11 0.07 -0.10 0.00 0.04 8 6 0.01 -0.04 0.00 -0.04 0.22 -0.05 -0.01 -0.02 0.00 9 6 -0.08 -0.01 -0.01 0.03 0.06 0.00 0.08 0.02 0.01 10 6 0.01 0.02 -0.01 -0.01 -0.11 -0.03 0.00 0.02 0.00 11 6 0.01 0.00 -0.02 -0.02 -0.03 0.01 0.02 0.00 -0.01 12 6 0.00 0.01 0.02 0.02 -0.05 0.01 -0.01 -0.01 0.01 13 6 0.00 -0.01 0.01 0.04 -0.02 0.05 0.01 0.01 0.00 14 6 -0.01 -0.01 -0.01 -0.02 0.04 -0.04 0.00 0.00 -0.01 15 8 0.01 0.00 -0.03 -0.01 -0.01 0.02 -0.01 0.00 0.03 16 1 0.06 0.01 -0.10 -0.08 0.16 0.06 0.04 -0.09 0.09 17 1 0.00 -0.03 -0.05 -0.10 -0.12 -0.03 -0.03 -0.15 -0.09 18 1 -0.10 0.07 -0.01 0.10 -0.05 -0.05 -0.11 0.02 0.02 19 1 -0.03 -0.05 0.00 0.03 -0.15 0.06 -0.17 0.00 0.03 20 1 0.06 -0.11 -0.02 0.00 0.28 -0.05 0.00 -0.04 -0.01 21 6 0.03 0.01 0.01 -0.05 -0.01 -0.07 -0.04 -0.02 0.00 22 1 0.03 0.03 0.03 -0.04 -0.01 0.16 0.03 0.03 0.04 23 1 0.00 -0.01 0.02 0.00 0.08 -0.02 -0.02 -0.06 -0.01 24 1 -0.06 0.01 0.03 0.08 0.01 -0.10 -0.02 -0.01 0.08 25 1 0.02 0.01 0.02 -0.04 0.01 0.24 0.02 0.00 -0.04 26 1 0.01 0.00 0.01 -0.05 0.07 0.17 0.04 0.03 0.01 27 1 0.02 -0.01 -0.01 0.03 -0.20 -0.05 0.02 -0.01 -0.01 28 6 0.05 0.06 0.03 0.02 0.03 -0.01 0.00 0.01 0.06 29 1 -0.02 -0.17 -0.02 -0.10 -0.03 -0.02 0.19 -0.16 0.02 30 1 0.22 -0.24 0.02 0.14 -0.13 0.05 -0.03 -0.01 -0.09 31 1 -0.31 0.10 -0.09 -0.14 0.02 0.00 -0.14 0.10 -0.11 32 6 -0.05 -0.07 0.00 -0.03 -0.04 -0.01 -0.07 -0.03 -0.03 33 1 -0.01 0.04 0.41 0.00 0.02 0.23 0.02 -0.04 0.36 34 1 0.10 0.15 0.04 0.06 0.08 0.01 0.11 0.11 -0.17 35 1 0.11 0.12 -0.35 0.07 0.07 -0.20 0.13 0.04 -0.14 36 6 0.06 0.04 0.03 -0.03 0.01 0.00 0.00 -0.02 0.08 37 1 -0.07 -0.04 -0.03 0.06 0.04 0.06 0.03 -0.03 -0.01 38 1 0.25 -0.02 0.09 -0.01 -0.11 0.03 -0.30 0.09 -0.15 39 1 0.00 0.05 0.11 0.00 -0.02 -0.10 0.10 0.11 0.20 40 1 0.03 0.09 -0.04 0.05 0.03 0.17 -0.07 -0.15 -0.08 41 1 -0.07 -0.18 0.24 -0.07 -0.05 -0.05 0.18 0.26 -0.24 42 1 -0.04 -0.14 -0.05 0.00 0.07 0.08 -0.03 -0.05 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 48 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 50 1 0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 51 1 -0.01 -0.09 0.02 -0.09 0.35 -0.09 0.05 0.08 -0.02 52 1 -0.08 0.10 -0.05 0.12 -0.19 0.16 0.11 -0.15 0.05 53 1 0.00 -0.12 0.01 0.06 0.08 0.09 0.00 0.17 -0.03 70 71 72 A A A Frequencies -- 1065.6038 1075.4201 1087.5421 Red. masses -- 2.0184 2.1087 2.3418 Frc consts -- 1.3503 1.4369 1.6319 IR Inten -- 6.7149 31.6118 4.6583 Dip. str. -- 25.1392 117.2678 17.0878 Rot. str. -- 11.3684 -11.4853 -12.6321 E-M angle -- 74.2652 102.3146 106.1271 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.02 0.02 -0.02 0.04 0.02 0.01 0.02 2 6 -0.02 -0.03 0.05 -0.01 -0.09 0.12 -0.07 0.06 -0.05 3 6 -0.02 0.00 0.03 -0.03 0.01 0.04 0.06 -0.03 0.04 4 6 0.03 0.03 -0.02 0.04 0.07 -0.04 0.06 -0.05 0.01 5 6 0.02 -0.01 -0.01 0.00 0.01 0.00 0.11 0.02 -0.06 6 6 0.03 0.02 -0.04 0.03 0.05 -0.09 0.04 -0.01 0.01 7 6 -0.01 0.02 0.01 -0.01 -0.01 -0.01 -0.12 0.00 0.05 8 6 -0.07 -0.03 0.02 0.04 0.00 0.00 -0.06 -0.02 0.03 9 6 -0.07 -0.01 0.01 -0.13 -0.03 0.01 0.00 -0.01 0.00 10 6 -0.02 0.02 0.01 -0.03 -0.01 0.01 -0.01 0.03 -0.01 11 6 0.10 0.03 -0.08 -0.03 0.00 -0.01 0.03 0.01 -0.11 12 6 -0.08 -0.08 0.03 0.04 0.05 0.03 0.04 0.03 0.10 13 6 -0.07 0.00 0.08 0.07 0.00 -0.04 0.08 -0.02 -0.01 14 6 0.11 0.06 -0.06 -0.09 -0.05 0.00 -0.09 -0.04 -0.03 15 8 0.02 0.00 0.00 0.03 0.01 0.01 -0.01 0.00 0.00 16 1 -0.01 -0.04 0.16 0.01 -0.14 0.38 -0.14 0.19 -0.08 17 1 0.08 0.08 0.01 0.09 -0.01 0.01 0.26 0.08 -0.04 18 1 -0.01 0.03 -0.01 -0.08 0.00 0.04 -0.21 0.05 0.06 19 1 0.01 -0.04 -0.01 0.03 0.02 0.00 -0.08 -0.06 0.04 20 1 -0.05 -0.08 0.02 0.15 0.02 -0.01 0.16 -0.08 -0.01 21 6 0.04 -0.01 -0.05 0.05 0.03 0.00 0.00 -0.01 -0.01 22 1 0.06 -0.01 0.00 0.03 0.08 0.10 0.11 0.17 0.31 23 1 -0.11 -0.27 -0.06 0.06 0.13 0.08 0.00 0.03 0.02 24 1 -0.21 0.01 0.28 0.11 0.00 -0.13 -0.05 0.03 0.05 25 1 -0.06 0.01 0.10 0.08 -0.01 -0.08 0.14 0.02 -0.06 26 1 0.29 0.20 0.04 -0.17 -0.09 0.04 -0.06 0.03 0.11 27 1 0.44 0.18 -0.10 -0.23 -0.17 0.02 -0.07 -0.20 -0.04 28 6 0.00 0.02 -0.01 0.01 0.05 -0.01 -0.04 -0.06 -0.01 29 1 -0.08 0.02 -0.01 -0.12 -0.02 -0.02 0.06 0.11 0.02 30 1 0.05 -0.05 0.04 0.14 -0.13 0.06 -0.19 0.19 -0.02 31 1 -0.04 0.00 0.02 -0.16 0.03 0.00 0.24 -0.08 0.04 32 6 -0.01 0.00 -0.02 -0.02 -0.02 -0.03 0.00 0.02 -0.01 33 1 0.00 0.00 0.03 0.01 -0.01 0.13 0.01 -0.02 -0.04 34 1 0.02 0.02 -0.03 0.05 0.05 -0.08 0.00 -0.01 -0.07 35 1 0.03 0.00 -0.03 0.08 0.02 -0.10 0.01 -0.03 0.08 36 6 -0.01 -0.01 -0.04 0.01 -0.04 -0.05 -0.07 0.05 -0.01 37 1 0.03 0.12 0.04 -0.01 0.26 0.04 0.07 0.00 0.04 38 1 -0.01 -0.10 0.05 -0.02 -0.17 0.10 0.14 -0.05 0.07 39 1 -0.04 -0.06 -0.10 -0.09 -0.11 -0.07 0.06 0.02 -0.25 40 1 0.01 0.01 0.00 -0.01 0.05 -0.08 0.02 -0.11 0.17 41 1 0.01 0.03 -0.05 0.08 0.13 -0.08 -0.14 -0.11 -0.13 42 1 0.05 0.10 -0.03 0.10 0.16 -0.11 -0.03 0.09 0.19 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 46 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 47 1 0.04 0.03 -0.02 -0.01 -0.01 0.00 0.01 0.02 -0.01 48 1 -0.01 -0.03 0.06 0.00 0.01 -0.02 0.00 -0.01 0.01 49 1 -0.01 0.03 -0.04 0.01 0.00 0.01 0.01 0.02 -0.02 50 1 0.07 0.02 0.01 -0.02 0.00 0.00 0.02 0.00 0.01 51 1 -0.17 0.18 -0.02 -0.06 -0.10 0.03 0.00 0.04 -0.01 52 1 -0.06 0.04 0.10 -0.14 0.19 -0.05 0.03 -0.04 0.03 53 1 0.10 -0.23 0.16 0.01 -0.24 0.04 0.02 0.00 0.02 73 74 75 A A A Frequencies -- 1102.4697 1123.1768 1133.7212 Red. masses -- 2.1167 2.8205 1.0606 Frc consts -- 1.5158 2.0964 0.8032 IR Inten -- 8.2470 6.7789 3.4417 Dip. str. -- 29.8425 24.0778 12.1107 Rot. str. -- 5.6509 -20.5848 12.8920 E-M angle -- 85.9480 120.1603 75.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.01 0.03 -0.04 0.06 0.00 0.00 0.00 2 6 -0.06 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 3 6 0.09 -0.02 -0.08 -0.01 -0.01 0.10 0.00 0.00 0.00 4 6 0.07 -0.05 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 5 6 0.01 0.01 0.02 0.10 0.06 -0.09 0.00 0.00 0.00 6 6 0.06 0.00 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 7 6 -0.02 -0.01 -0.02 -0.12 -0.05 0.09 0.00 0.00 0.00 8 6 0.08 0.00 -0.02 0.10 0.06 -0.09 -0.01 0.00 0.00 9 6 -0.08 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 10 6 -0.01 -0.04 0.04 -0.03 0.04 -0.10 0.01 -0.01 0.00 11 6 -0.02 -0.02 0.11 -0.06 -0.02 0.15 0.01 0.00 0.00 12 6 -0.04 0.00 -0.08 -0.01 -0.07 -0.09 -0.01 0.02 0.00 13 6 -0.06 0.03 0.00 -0.04 -0.01 0.07 0.00 0.01 0.00 14 6 0.06 0.00 0.03 0.07 0.07 0.00 0.00 -0.01 0.00 15 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 16 1 -0.14 0.18 0.16 0.01 -0.05 -0.04 0.00 0.00 0.00 17 1 -0.18 -0.02 0.00 0.37 -0.03 -0.07 0.00 0.01 0.00 18 1 0.00 -0.04 0.01 -0.43 0.19 0.05 0.02 0.00 0.00 19 1 -0.14 0.15 0.02 -0.04 -0.18 0.07 -0.01 -0.01 0.00 20 1 -0.03 0.13 0.00 0.01 -0.32 -0.10 0.01 0.00 0.00 21 6 0.04 0.03 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 22 1 -0.05 -0.09 -0.26 -0.12 -0.15 -0.11 0.01 0.01 -0.03 23 1 0.02 -0.04 0.05 0.00 0.03 -0.05 0.00 -0.01 0.02 24 1 0.09 -0.02 -0.07 0.00 0.02 -0.09 0.02 -0.01 0.02 25 1 -0.11 -0.04 -0.05 -0.07 0.03 0.19 -0.02 -0.01 -0.01 26 1 0.03 -0.06 -0.12 0.11 0.10 0.01 -0.02 -0.03 -0.02 27 1 -0.01 0.13 0.03 -0.04 -0.03 0.01 0.00 0.02 0.00 28 6 -0.02 -0.05 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 29 1 0.16 0.01 0.03 -0.11 0.07 -0.01 -0.01 0.00 0.00 30 1 -0.17 0.15 -0.07 0.01 0.00 0.05 0.00 0.00 0.00 31 1 0.14 -0.01 -0.03 0.02 -0.03 0.05 0.00 0.00 0.00 32 6 -0.04 -0.02 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 33 1 0.01 -0.01 0.22 0.02 -0.03 -0.09 0.00 0.00 0.00 34 1 0.06 0.07 -0.06 0.00 -0.02 -0.10 0.00 0.00 -0.01 35 1 0.07 0.02 -0.08 0.01 -0.03 0.07 0.00 0.00 0.00 36 6 -0.08 0.03 0.05 0.02 0.01 -0.05 0.00 0.00 0.00 37 1 0.06 0.11 0.06 -0.05 -0.01 -0.04 0.00 0.00 0.00 38 1 0.20 -0.14 0.14 0.03 0.03 0.01 0.01 0.00 0.00 39 1 0.09 0.05 -0.14 -0.04 -0.06 -0.12 0.00 -0.01 -0.01 40 1 0.01 -0.13 0.25 0.01 0.04 -0.08 0.00 0.01 0.00 41 1 -0.04 0.05 -0.23 -0.05 -0.10 0.09 0.00 -0.01 0.01 42 1 0.02 0.16 0.15 0.02 0.00 -0.05 0.00 0.00 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 45 6 0.00 0.00 0.01 0.00 -0.01 0.02 -0.02 0.00 0.04 46 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.02 0.02 0.02 47 1 -0.01 -0.01 0.01 -0.04 -0.02 0.02 -0.43 0.35 -0.09 48 1 0.00 0.01 -0.01 -0.02 0.03 -0.03 0.26 -0.26 0.11 49 1 -0.01 -0.03 0.02 -0.03 -0.08 0.04 -0.20 -0.38 0.10 50 1 -0.02 0.00 -0.01 -0.04 0.01 -0.02 0.29 0.49 -0.08 51 1 -0.08 -0.06 0.02 0.09 -0.18 0.04 0.01 -0.01 0.00 52 1 -0.12 0.17 -0.04 0.02 0.00 -0.09 0.01 0.00 -0.01 53 1 0.00 -0.18 0.03 -0.06 0.05 -0.09 -0.01 0.02 -0.01 76 77 78 A A A Frequencies -- 1146.9038 1162.9515 1168.3256 Red. masses -- 2.3272 1.6678 1.4719 Frc consts -- 1.8036 1.3290 1.1837 IR Inten -- 16.7790 1.5844 2.7379 Dip. str. -- 58.3642 5.4352 9.3489 Rot. str. -- -16.0876 -4.3241 -8.2213 E-M angle -- 101.6226 136.1216 111.2742 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.07 0.05 0.02 0.03 0.01 0.07 -0.03 2 6 -0.03 0.02 0.00 0.01 -0.05 -0.03 -0.01 -0.03 -0.04 3 6 0.00 0.00 -0.03 -0.01 -0.02 -0.01 -0.05 -0.01 0.04 4 6 0.02 -0.03 0.01 0.00 0.01 0.03 0.02 -0.01 0.03 5 6 -0.05 0.00 0.05 -0.03 -0.01 0.02 -0.04 0.01 0.00 6 6 0.03 -0.01 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.00 7 6 0.03 0.01 -0.07 0.02 0.01 -0.02 0.03 -0.01 -0.01 8 6 0.06 -0.04 0.04 -0.01 0.00 0.02 0.00 0.04 0.01 9 6 -0.01 -0.01 0.00 -0.04 -0.05 0.01 0.03 -0.01 0.00 10 6 -0.08 0.12 -0.04 0.12 0.08 -0.06 -0.03 -0.01 -0.07 11 6 -0.09 0.06 0.03 -0.04 -0.01 -0.01 0.03 -0.01 -0.04 12 6 0.08 -0.11 -0.02 0.04 0.00 -0.01 -0.03 0.02 0.02 13 6 0.03 -0.10 0.03 0.00 -0.04 -0.01 0.00 0.02 0.03 14 6 -0.04 0.11 -0.03 -0.03 0.02 0.03 0.02 -0.01 -0.01 15 8 0.00 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 16 1 -0.02 0.00 0.02 -0.09 0.12 0.36 -0.19 0.29 0.25 17 1 -0.03 -0.04 0.05 -0.07 0.04 0.02 0.10 -0.07 0.02 18 1 0.00 -0.06 0.05 0.10 -0.04 -0.02 -0.12 0.07 0.03 19 1 0.13 0.11 -0.05 0.04 0.01 -0.02 0.19 -0.08 -0.02 20 1 0.07 -0.12 0.03 -0.10 -0.03 0.03 -0.07 -0.20 -0.01 21 6 0.05 -0.03 -0.01 -0.07 -0.04 0.02 0.01 0.01 0.03 22 1 -0.12 -0.09 0.30 -0.05 -0.03 0.03 0.02 -0.01 -0.10 23 1 -0.04 0.16 -0.26 -0.03 0.02 -0.16 0.04 0.03 0.18 24 1 -0.18 0.07 -0.13 -0.20 0.01 0.15 0.09 -0.01 -0.03 25 1 0.25 0.10 0.08 0.05 0.04 0.08 -0.10 -0.02 0.13 26 1 0.11 0.27 0.20 -0.03 0.01 0.02 -0.06 -0.07 0.00 27 1 -0.03 -0.21 -0.03 0.14 0.11 0.02 -0.03 -0.02 -0.01 28 6 0.02 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.03 0.01 29 1 0.08 -0.04 0.01 0.04 0.03 0.01 0.08 0.02 0.02 30 1 0.00 0.00 -0.02 -0.08 0.07 -0.03 -0.06 0.06 -0.01 31 1 0.03 0.00 -0.02 0.03 0.01 -0.02 0.09 -0.02 0.00 32 6 0.02 -0.02 0.03 -0.04 -0.01 -0.02 0.00 -0.03 0.01 33 1 -0.03 0.05 -0.01 0.02 -0.03 0.16 -0.03 0.05 0.08 34 1 -0.03 0.00 0.16 0.07 0.06 -0.11 0.02 0.05 0.09 35 1 -0.05 0.02 -0.05 0.09 0.00 -0.03 0.01 0.04 -0.11 36 6 0.00 0.00 0.02 0.00 0.01 -0.01 0.04 -0.01 -0.03 37 1 0.08 0.03 0.05 -0.22 0.04 -0.12 0.03 0.00 0.00 38 1 -0.15 -0.01 -0.05 0.34 -0.04 0.16 0.14 -0.02 0.06 39 1 0.06 0.10 0.14 -0.07 -0.10 -0.14 0.04 0.10 0.18 40 1 -0.06 -0.13 -0.11 0.03 0.06 0.06 -0.09 -0.12 -0.30 41 1 0.07 0.14 -0.17 0.03 0.05 0.02 0.14 0.25 -0.17 42 1 -0.06 -0.04 0.13 0.09 0.13 -0.07 -0.07 -0.13 0.14 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.01 0.03 0.01 -0.01 0.02 -0.02 0.03 -0.04 46 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 -0.03 0.04 47 1 -0.12 0.04 0.00 -0.01 -0.03 0.02 0.02 0.07 -0.04 48 1 -0.03 0.05 -0.03 -0.07 0.07 -0.03 0.20 -0.19 0.07 49 1 -0.06 -0.12 0.04 -0.05 -0.09 0.02 0.10 0.19 -0.05 50 1 0.04 0.13 -0.04 -0.02 0.02 -0.02 0.05 -0.04 0.04 51 1 -0.07 0.02 0.01 0.19 0.02 -0.03 0.04 -0.12 0.03 52 1 -0.03 0.02 0.04 0.20 -0.26 0.03 -0.01 0.04 -0.07 53 1 0.06 -0.15 0.07 -0.03 0.30 -0.07 -0.04 0.00 -0.05 79 80 81 A A A Frequencies -- 1176.6865 1186.6086 1197.2867 Red. masses -- 1.4610 1.9986 2.0054 Frc consts -- 1.1919 1.6580 1.6937 IR Inten -- 0.7497 43.9418 13.4926 Dip. str. -- 2.5418 147.7330 44.9577 Rot. str. -- 2.6516 2.1177 -19.4856 E-M angle -- 75.8053 89.3233 108.5589 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.12 -0.04 0.07 -0.04 0.04 0.01 2 6 0.00 -0.01 -0.02 0.04 -0.05 -0.07 -0.02 0.00 -0.01 3 6 -0.03 0.00 0.03 -0.02 -0.01 0.00 -0.06 0.00 0.07 4 6 0.01 0.00 0.01 -0.04 0.02 0.03 0.02 -0.01 0.00 5 6 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.03 0.00 -0.07 6 6 -0.01 0.00 0.00 -0.07 0.02 0.03 0.01 0.01 -0.01 7 6 0.01 0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 0.07 8 6 -0.02 0.00 -0.01 0.01 -0.03 -0.01 -0.03 -0.04 -0.08 9 6 0.03 0.00 0.00 0.12 0.01 -0.01 -0.04 -0.02 0.00 10 6 -0.02 -0.03 0.02 -0.09 -0.02 0.08 0.07 0.00 0.15 11 6 0.04 0.00 -0.01 -0.01 0.04 0.02 -0.05 0.01 0.10 12 6 -0.02 0.02 0.02 0.00 -0.05 0.00 0.03 0.00 -0.04 13 6 0.00 0.03 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.06 14 6 0.01 -0.03 -0.01 0.01 0.02 -0.03 -0.02 0.00 0.02 15 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.02 16 1 -0.10 0.15 0.07 -0.16 0.30 0.12 -0.09 0.11 0.07 17 1 0.06 -0.03 -0.01 -0.10 0.03 0.00 0.09 -0.03 -0.07 18 1 -0.02 0.04 0.00 0.10 -0.04 -0.03 0.13 0.01 -0.06 19 1 0.04 -0.07 0.00 -0.02 0.03 -0.01 -0.18 -0.12 0.04 20 1 0.04 -0.01 -0.02 0.13 0.10 -0.02 0.24 0.24 -0.09 21 6 0.01 0.01 0.00 0.04 0.01 -0.02 -0.03 -0.01 -0.05 22 1 0.05 0.04 -0.02 0.03 0.05 0.20 -0.01 0.03 0.07 23 1 -0.02 -0.07 0.01 -0.02 0.01 -0.05 -0.08 -0.10 -0.28 24 1 0.06 -0.01 0.02 0.06 0.01 -0.12 -0.09 -0.01 0.10 25 1 -0.04 -0.03 -0.04 0.10 -0.01 -0.23 0.11 0.00 -0.26 26 1 0.00 -0.04 -0.03 0.22 0.17 0.01 0.08 0.05 -0.05 27 1 0.01 0.02 -0.01 -0.20 -0.18 -0.01 0.07 0.09 0.01 28 6 0.00 -0.01 0.00 -0.04 0.01 0.00 0.02 -0.01 -0.02 29 1 0.02 0.01 0.00 0.02 0.03 0.00 -0.04 0.04 0.00 30 1 -0.02 0.02 0.00 -0.10 0.08 -0.04 0.04 -0.02 0.06 31 1 0.04 -0.01 0.01 -0.02 0.04 -0.04 0.06 -0.05 0.06 32 6 0.00 -0.01 0.00 -0.07 0.03 -0.03 0.03 -0.02 0.00 33 1 -0.01 0.02 0.01 0.06 -0.11 0.19 -0.03 0.07 -0.09 34 1 0.00 0.01 0.04 0.09 0.06 -0.28 -0.02 0.00 0.12 35 1 0.00 0.02 -0.04 0.14 -0.03 0.07 -0.05 0.03 -0.09 36 6 0.02 -0.01 -0.02 0.03 0.00 -0.01 0.04 -0.01 -0.03 37 1 0.05 -0.02 0.02 -0.02 -0.14 -0.05 0.05 0.01 0.03 38 1 0.06 0.00 0.02 0.18 0.10 0.03 0.12 -0.04 0.07 39 1 0.03 0.06 0.11 -0.09 -0.12 -0.09 0.07 0.13 0.21 40 1 -0.04 -0.05 -0.16 0.06 0.13 0.07 -0.08 -0.10 -0.29 41 1 0.06 0.11 -0.07 0.02 0.00 0.12 0.06 0.11 -0.11 42 1 -0.05 -0.10 0.08 0.03 -0.02 -0.08 -0.10 -0.15 0.14 43 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.08 0.08 0.00 0.01 -0.01 0.00 0.02 -0.02 46 6 0.01 0.08 -0.09 0.00 -0.01 0.01 0.00 -0.02 0.02 47 1 0.00 -0.18 0.10 -0.03 0.04 -0.02 -0.02 0.04 -0.03 48 1 -0.45 0.41 -0.16 0.04 -0.03 0.01 0.11 -0.09 0.05 49 1 -0.27 -0.48 0.10 0.04 0.08 -0.02 0.08 0.14 -0.02 50 1 -0.10 0.09 -0.09 0.03 0.01 0.00 0.01 -0.03 0.02 51 1 -0.04 0.00 0.00 -0.15 0.04 0.01 -0.05 0.20 -0.05 52 1 -0.04 0.05 0.00 -0.12 0.14 0.02 0.03 -0.08 0.11 53 1 0.00 -0.05 0.00 0.03 -0.17 0.05 0.06 0.06 0.08 82 83 84 A A A Frequencies -- 1209.5978 1225.6851 1228.3448 Red. masses -- 1.7865 1.7949 1.5260 Frc consts -- 1.5401 1.5888 1.3565 IR Inten -- 2.9801 1.3300 10.5752 Dip. str. -- 9.8286 4.3290 34.3459 Rot. str. -- 11.4647 -1.2168 16.3591 E-M angle -- 64.0479 94.4602 68.4240 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.19 -0.04 0.07 0.08 0.18 -0.02 -0.01 0.00 2 6 0.03 -0.06 -0.01 -0.04 -0.03 0.04 -0.01 0.01 0.04 3 6 0.01 -0.05 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 4 6 -0.06 0.03 0.03 0.00 0.00 -0.03 0.02 0.00 -0.01 5 6 0.03 0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 6 6 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 7 6 -0.02 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 8 6 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.03 0.03 9 6 0.03 0.02 0.00 0.00 -0.02 0.00 -0.03 0.00 0.01 10 6 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.07 -0.10 -0.08 11 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.03 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 13 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.06 0.07 0.01 14 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 16 1 0.13 -0.24 0.10 0.04 -0.14 -0.55 0.01 -0.02 -0.08 17 1 0.13 -0.02 0.02 -0.15 -0.06 -0.01 -0.02 -0.02 0.01 18 1 -0.05 0.04 -0.01 0.04 -0.02 -0.02 0.00 -0.01 0.02 19 1 0.01 -0.03 0.01 0.00 0.05 -0.01 0.03 0.02 -0.01 20 1 0.06 0.01 -0.02 -0.08 -0.01 0.03 -0.02 -0.01 0.02 21 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.05 22 1 0.03 0.04 0.08 -0.02 -0.03 -0.05 0.11 0.17 0.37 23 1 -0.01 -0.02 -0.03 0.02 0.03 0.04 -0.03 -0.03 -0.09 24 1 0.02 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.03 0.19 25 1 0.01 -0.01 -0.10 0.01 0.01 0.06 -0.03 -0.05 -0.30 26 1 0.11 0.06 -0.02 -0.07 -0.03 0.02 0.47 0.25 -0.09 27 1 -0.08 -0.05 0.01 0.04 0.01 -0.01 -0.34 -0.15 0.05 28 6 0.01 -0.07 -0.01 -0.02 -0.03 -0.07 0.01 0.01 0.00 29 1 0.08 0.09 0.03 -0.15 0.24 -0.01 -0.03 -0.01 -0.01 30 1 -0.06 0.09 0.04 -0.05 0.11 0.15 0.03 -0.03 0.02 31 1 0.22 -0.07 0.03 0.19 -0.13 0.13 -0.02 -0.01 0.02 32 6 0.03 -0.09 0.02 -0.02 -0.05 -0.06 0.01 0.00 0.00 33 1 -0.10 0.17 0.06 -0.03 0.06 0.09 -0.01 0.01 -0.04 34 1 0.00 0.08 0.33 0.08 0.12 -0.01 -0.01 -0.01 0.02 35 1 -0.07 0.10 -0.30 0.07 0.08 -0.29 -0.02 0.00 -0.01 36 6 0.00 0.00 -0.01 0.00 -0.04 -0.03 -0.02 -0.01 0.00 37 1 -0.06 -0.05 -0.04 0.14 -0.01 0.06 -0.05 0.04 -0.02 38 1 -0.13 0.06 -0.08 0.05 -0.03 0.04 0.13 -0.08 0.08 39 1 -0.16 -0.25 -0.31 0.11 0.19 0.28 0.08 0.13 0.14 40 1 0.11 0.22 0.24 0.06 0.12 0.09 -0.02 -0.05 -0.02 41 1 0.07 0.08 0.10 -0.03 -0.06 0.02 -0.05 -0.06 -0.01 42 1 0.11 0.11 -0.20 -0.09 -0.16 0.06 -0.01 -0.01 0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 49 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 50 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 51 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.10 -0.16 0.04 52 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.13 53 1 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.10 0.10 -0.13 85 86 87 A A A Frequencies -- 1247.2859 1257.6660 1266.9480 Red. masses -- 1.2926 1.2429 1.5297 Frc consts -- 1.1848 1.1583 1.4467 IR Inten -- 1.0401 1.7419 14.7780 Dip. str. -- 3.3269 5.5254 46.5332 Rot. str. -- -2.5928 -4.3688 3.3810 E-M angle -- 114.4488 109.6571 87.8256 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.04 -0.04 -0.02 -0.01 0.01 0.01 -0.08 2 6 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 -0.02 0.06 3 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 -0.03 4 6 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.02 0.02 -0.01 5 6 -0.02 0.00 0.04 0.04 0.00 -0.02 -0.02 0.00 0.04 6 6 0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.02 7 6 0.00 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 8 6 -0.01 0.02 -0.02 0.02 -0.01 0.01 -0.04 0.00 -0.04 9 6 -0.04 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.01 0.00 10 6 0.00 -0.05 -0.02 0.04 0.04 0.01 0.06 0.05 0.10 11 6 -0.03 -0.01 0.04 0.02 0.00 -0.04 0.03 0.00 0.01 12 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.02 0.01 13 6 0.03 0.02 -0.01 -0.03 -0.01 0.00 -0.04 -0.01 0.00 14 6 -0.02 -0.02 0.01 0.02 0.02 0.00 0.01 0.02 -0.01 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 16 1 -0.04 0.06 -0.18 -0.08 0.13 -0.06 0.01 -0.02 -0.11 17 1 0.12 0.01 0.06 -0.02 0.02 -0.02 0.22 -0.01 0.07 18 1 -0.17 0.10 0.02 0.12 -0.06 -0.04 -0.17 0.10 0.03 19 1 0.29 -0.10 -0.03 -0.20 0.08 0.03 0.38 -0.21 -0.05 20 1 0.23 -0.07 -0.06 -0.25 0.05 0.05 0.08 -0.23 -0.08 21 6 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.03 22 1 0.01 0.04 0.02 -0.01 -0.03 0.00 -0.02 -0.06 -0.10 23 1 -0.09 -0.12 -0.26 0.09 0.13 0.25 0.05 0.11 0.18 24 1 -0.10 0.00 0.27 0.07 0.00 -0.20 0.10 0.01 -0.30 25 1 0.01 -0.02 -0.06 0.00 0.02 0.01 0.03 0.01 -0.06 26 1 -0.03 -0.02 -0.01 0.06 0.05 0.00 0.05 0.04 0.00 27 1 0.18 0.13 -0.01 -0.19 -0.11 0.02 -0.15 -0.11 0.01 28 6 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.03 29 1 0.06 -0.03 0.01 -0.02 -0.03 -0.01 0.07 -0.06 0.01 30 1 -0.05 0.02 -0.06 0.04 -0.04 0.01 -0.02 -0.01 -0.07 31 1 -0.02 0.05 -0.06 -0.03 0.00 0.01 -0.02 0.05 -0.05 32 6 -0.03 0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 0.02 33 1 0.03 -0.06 0.07 0.00 0.01 -0.07 0.00 -0.01 0.05 34 1 0.02 0.01 -0.07 -0.03 -0.04 0.02 0.00 0.01 0.03 35 1 0.06 -0.03 0.08 -0.04 -0.01 0.03 0.01 -0.01 0.03 36 6 0.01 -0.04 -0.01 0.04 -0.03 0.00 -0.05 -0.04 -0.04 37 1 0.20 0.00 0.10 0.05 0.04 0.04 -0.07 0.03 -0.03 38 1 -0.15 0.01 -0.06 0.11 -0.05 0.06 0.23 -0.07 0.12 39 1 -0.08 -0.11 -0.05 -0.12 -0.20 -0.14 0.12 0.20 0.23 40 1 0.13 0.26 0.25 0.12 0.27 0.19 0.06 0.09 0.22 41 1 0.15 0.21 -0.05 0.21 0.31 -0.12 -0.11 -0.18 0.11 42 1 -0.17 -0.30 0.12 -0.23 -0.39 0.17 0.02 0.04 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 47 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.03 0.01 48 1 0.03 -0.03 0.02 -0.02 0.02 -0.02 0.04 -0.04 0.00 49 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.01 50 1 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.03 -0.03 0.00 51 1 0.02 -0.05 0.01 0.02 0.03 -0.01 -0.01 0.13 -0.04 52 1 0.00 0.02 -0.03 0.03 -0.05 0.02 0.03 -0.08 0.09 53 1 -0.03 0.00 -0.03 0.02 0.04 0.02 0.05 0.06 0.07 88 89 90 A A A Frequencies -- 1278.0635 1283.3042 1288.5119 Red. masses -- 1.6545 1.3301 1.6975 Frc consts -- 1.5923 1.2906 1.6605 IR Inten -- 17.2803 7.3458 2.6718 Dip. str. -- 53.9395 22.8357 8.2723 Rot. str. -- 8.5919 -40.2773 -5.8004 E-M angle -- 84.0172 120.1929 106.5146 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 -0.05 -0.03 -0.01 0.02 -0.09 -0.04 0.12 2 6 0.03 -0.04 0.07 0.01 0.00 0.01 0.00 0.05 0.03 3 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.07 0.01 -0.06 4 6 0.01 0.04 -0.02 0.00 0.00 -0.01 -0.03 -0.06 -0.01 5 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 6 6 -0.07 0.02 -0.03 -0.01 0.00 0.00 -0.02 -0.01 0.00 7 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 8 6 0.02 0.00 0.02 0.00 -0.01 0.01 -0.04 0.01 -0.02 9 6 0.09 -0.01 0.00 0.02 0.00 0.00 0.04 0.01 0.00 10 6 -0.08 0.00 -0.05 -0.02 -0.01 -0.01 0.00 0.01 0.03 11 6 -0.02 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.03 12 6 0.01 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 13 6 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 14 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 15 8 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 16 1 -0.12 0.24 -0.05 -0.02 0.04 0.00 0.03 -0.01 -0.08 17 1 0.02 -0.01 0.00 -0.05 0.00 0.00 -0.04 0.02 0.05 18 1 0.07 -0.06 -0.02 0.01 -0.01 0.00 -0.16 0.05 0.06 19 1 -0.18 0.13 0.03 -0.03 0.04 0.00 0.34 -0.13 -0.06 20 1 0.08 0.07 0.02 0.05 0.00 0.00 0.28 -0.19 -0.07 21 6 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 22 1 0.00 0.03 0.01 -0.03 -0.04 -0.02 0.02 0.02 -0.02 23 1 -0.07 -0.12 -0.19 -0.01 0.00 -0.03 -0.04 -0.05 -0.08 24 1 -0.06 0.01 0.13 -0.04 0.00 0.06 0.06 0.00 -0.09 25 1 -0.01 -0.01 0.09 0.03 0.00 -0.05 -0.03 -0.01 0.02 26 1 -0.13 -0.09 0.02 0.03 0.04 0.02 0.01 -0.02 -0.02 27 1 0.22 0.11 -0.03 0.01 0.00 -0.01 0.00 -0.01 -0.01 28 6 0.03 0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.04 29 1 0.00 -0.07 -0.01 -0.04 0.00 -0.01 -0.16 0.04 -0.03 30 1 0.07 -0.06 0.00 0.03 -0.02 0.03 0.09 -0.03 0.11 31 1 -0.04 0.00 0.01 -0.01 -0.02 0.03 -0.04 -0.07 0.11 32 6 0.03 -0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.03 33 1 -0.03 0.06 -0.07 -0.01 0.02 -0.04 -0.02 0.04 -0.14 34 1 -0.05 -0.04 0.11 -0.01 -0.02 0.01 -0.02 -0.05 -0.01 35 1 -0.10 0.01 -0.01 -0.03 0.01 -0.02 -0.07 0.02 -0.07 36 6 -0.03 -0.04 -0.02 0.01 0.01 0.01 0.03 0.04 0.07 37 1 -0.13 -0.01 -0.09 -0.04 0.00 -0.02 -0.21 0.04 -0.09 38 1 0.49 -0.15 0.26 0.10 -0.03 0.05 0.27 -0.06 0.12 39 1 0.07 0.10 0.13 -0.02 -0.04 -0.05 -0.12 -0.21 -0.27 40 1 0.09 0.17 0.24 -0.01 -0.01 -0.01 -0.06 -0.13 -0.14 41 1 -0.08 -0.14 0.12 0.02 0.03 -0.03 0.17 0.26 -0.21 42 1 -0.04 -0.08 0.03 -0.01 -0.01 0.00 0.01 0.06 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 -0.01 0.00 -0.09 0.05 -0.02 0.02 -0.01 0.00 46 6 -0.01 -0.01 0.01 0.07 0.08 -0.02 -0.01 -0.02 0.00 47 1 -0.07 0.05 -0.02 0.32 -0.25 0.10 -0.08 0.05 -0.02 48 1 -0.06 0.06 -0.01 0.35 -0.37 0.13 -0.07 0.08 -0.02 49 1 0.04 0.09 -0.02 -0.22 -0.48 0.10 0.05 0.10 -0.02 50 1 0.03 0.04 -0.01 -0.24 -0.33 0.07 0.05 0.06 -0.01 51 1 -0.03 -0.07 0.02 -0.01 -0.02 0.01 -0.02 0.03 -0.01 52 1 -0.03 0.05 -0.03 -0.02 0.03 -0.01 0.00 -0.01 0.03 53 1 -0.03 -0.08 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.02 91 92 93 A A A Frequencies -- 1301.9825 1310.7340 1318.2883 Red. masses -- 1.2750 1.3926 1.2093 Frc consts -- 1.2734 1.4097 1.2383 IR Inten -- 7.7382 3.6557 3.2080 Dip. str. -- 23.7107 11.1267 9.7082 Rot. str. -- -32.5701 14.3661 -7.4734 E-M angle -- 121.4627 41.3086 103.0697 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.01 0.03 -0.05 0.02 0.00 -0.01 2 6 -0.02 0.01 -0.01 0.04 -0.04 0.04 -0.01 0.00 0.01 3 6 -0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 4 6 0.00 -0.01 0.02 0.00 0.04 -0.06 0.00 0.00 0.00 5 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 6 6 0.03 -0.01 0.01 -0.04 0.04 -0.04 0.00 0.00 0.00 7 6 -0.06 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 8 6 -0.05 0.01 0.03 -0.02 0.01 0.01 0.02 0.01 0.01 9 6 0.00 0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.00 10 6 0.00 0.02 -0.07 0.02 0.02 -0.03 0.00 0.05 0.02 11 6 0.03 -0.01 0.03 0.01 0.00 0.01 -0.05 0.02 0.00 12 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 13 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.01 14 6 0.04 0.01 0.00 0.01 0.01 0.00 0.04 -0.08 0.00 15 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 16 1 0.03 -0.08 0.04 -0.07 0.18 -0.26 0.02 -0.04 -0.04 17 1 0.12 0.04 0.00 -0.09 0.02 -0.02 -0.01 0.00 0.00 18 1 0.50 -0.33 -0.02 0.14 -0.11 0.02 0.02 -0.02 0.00 19 1 0.03 -0.07 -0.02 0.03 -0.04 -0.02 -0.06 0.05 0.00 20 1 0.58 0.13 -0.05 0.25 -0.01 -0.03 -0.12 -0.16 0.02 21 6 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 22 1 -0.02 -0.04 -0.10 -0.02 -0.03 -0.05 0.19 0.31 0.38 23 1 -0.01 -0.04 0.02 0.01 0.00 0.03 -0.13 -0.22 -0.30 24 1 0.02 0.00 -0.08 -0.01 0.00 -0.03 0.27 -0.02 -0.36 25 1 -0.12 0.01 0.21 -0.05 0.00 0.08 -0.22 0.00 0.32 26 1 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.02 -0.12 -0.11 27 1 -0.17 -0.10 0.02 -0.10 -0.05 0.01 0.05 0.06 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 29 1 0.01 0.01 0.00 0.06 -0.01 0.01 0.02 0.00 0.00 30 1 -0.01 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 31 1 0.01 0.00 -0.01 0.02 0.02 -0.03 0.01 0.01 -0.02 32 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 33 1 0.00 -0.01 0.00 0.00 0.01 0.06 0.00 -0.01 0.02 34 1 0.01 0.01 -0.02 0.01 0.02 0.04 0.01 0.01 -0.01 35 1 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 36 6 0.00 -0.02 -0.03 0.02 0.05 0.08 0.00 0.00 0.00 37 1 -0.16 0.05 -0.07 0.51 -0.09 0.22 0.00 0.03 0.02 38 1 -0.08 0.03 -0.05 0.10 -0.06 0.08 -0.01 0.02 -0.02 39 1 0.05 0.08 0.11 -0.12 -0.21 -0.28 0.01 0.00 -0.01 40 1 0.04 0.08 0.08 -0.13 -0.21 -0.24 0.00 0.01 -0.01 41 1 0.05 0.09 -0.06 -0.13 -0.24 0.17 0.01 0.01 -0.01 42 1 0.02 0.03 0.01 -0.05 -0.10 -0.02 0.00 -0.01 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 46 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 47 1 -0.03 0.04 -0.02 -0.02 0.03 -0.01 -0.09 0.09 -0.04 48 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.05 0.07 49 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.05 -0.02 50 1 -0.04 -0.08 0.02 -0.01 -0.03 0.01 -0.09 -0.20 0.06 51 1 0.03 -0.03 0.01 0.03 -0.02 0.00 0.00 0.04 -0.01 52 1 0.02 0.00 -0.04 0.03 -0.03 -0.01 0.00 -0.03 0.05 53 1 -0.02 -0.01 -0.03 -0.01 0.01 0.00 0.04 0.01 0.05 94 95 96 A A A Frequencies -- 1323.9448 1333.6084 1340.0424 Red. masses -- 1.2025 1.3258 1.3409 Frc consts -- 1.2419 1.3892 1.4186 IR Inten -- 33.4178 6.6139 0.3491 Dip. str. -- 100.6966 19.7849 1.0392 Rot. str. -- -15.8701 0.2306 -4.6670 E-M angle -- 124.0617 88.7898 122.0333 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.03 -0.01 0.01 0.01 0.01 0.01 2 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 -0.01 3 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 -0.06 -0.08 0.05 0.04 0.05 -0.04 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 6 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.01 7 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.07 0.03 0.00 8 6 -0.01 0.00 0.00 0.04 0.04 0.00 0.05 0.07 0.00 9 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 0.01 -0.01 10 6 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 11 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 14 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 15 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 16 1 0.00 0.00 -0.02 -0.07 0.25 -0.20 0.06 -0.17 0.17 17 1 0.01 0.01 0.00 0.24 0.04 0.03 0.03 0.02 -0.01 18 1 0.04 -0.03 0.00 0.29 -0.18 -0.01 0.42 -0.31 0.01 19 1 -0.02 0.01 0.00 0.04 -0.08 0.00 0.16 -0.14 -0.03 20 1 0.08 0.00 -0.01 -0.20 -0.20 0.01 -0.18 -0.41 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 22 1 0.06 0.10 0.12 0.02 0.03 0.04 0.02 0.03 0.02 23 1 -0.03 -0.06 -0.06 0.02 0.05 0.03 0.01 0.06 0.00 24 1 0.07 -0.01 -0.09 0.01 0.00 0.00 0.06 0.01 -0.06 25 1 -0.08 0.00 0.13 0.07 0.00 -0.13 0.16 -0.02 -0.28 26 1 0.01 -0.04 -0.04 -0.01 0.01 0.01 -0.03 0.00 0.03 27 1 0.01 0.02 0.01 0.11 0.07 -0.01 0.24 0.12 -0.04 28 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 29 1 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.00 30 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 31 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 0.00 0.00 32 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.01 0.01 34 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 35 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 36 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.01 0.03 37 1 0.01 0.01 0.01 0.36 -0.06 0.17 -0.15 0.01 -0.07 38 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 39 1 0.01 0.00 0.00 0.04 0.10 0.10 -0.05 -0.08 -0.06 40 1 0.00 0.01 0.00 0.04 0.05 0.06 -0.04 -0.08 -0.06 41 1 0.00 0.00 0.00 0.12 0.20 -0.11 -0.08 -0.15 0.09 42 1 0.00 0.00 -0.01 0.24 0.39 -0.27 -0.16 -0.24 0.18 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.05 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.42 -0.48 0.20 0.01 0.00 0.00 0.02 -0.02 0.01 48 1 0.11 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.10 0.02 0.11 0.00 0.00 0.00 0.01 0.01 0.00 50 1 0.25 0.57 -0.17 0.00 0.00 0.00 0.01 0.03 -0.01 51 1 0.01 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 52 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 53 1 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 97 98 99 A A A Frequencies -- 1342.5268 1370.5031 1376.1187 Red. masses -- 1.6821 1.2510 1.3778 Frc consts -- 1.7862 1.3844 1.5372 IR Inten -- 16.4589 1.1015 2.4067 Dip. str. -- 48.9087 3.2065 6.9770 Rot. str. -- 43.2377 -4.7114 14.2479 E-M angle -- 11.4637 122.7965 22.7677 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.02 0.10 -0.01 0.00 0.02 0.02 -0.01 -0.01 2 6 0.03 -0.03 -0.13 0.00 0.01 -0.02 -0.01 0.05 -0.02 3 6 0.06 0.03 -0.04 0.01 0.01 -0.04 -0.01 0.00 0.00 4 6 0.03 0.05 0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 5 6 0.02 0.00 0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 6 6 -0.01 0.02 0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 7 6 -0.01 0.00 -0.03 -0.04 0.04 0.04 -0.01 0.00 0.02 8 6 -0.02 0.01 0.01 0.04 -0.06 -0.03 0.03 -0.01 0.00 9 6 -0.04 -0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 10 6 0.02 0.01 0.00 -0.03 0.01 -0.02 0.00 0.01 0.00 11 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.02 12 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.05 0.07 0.11 13 6 -0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 0.01 0.02 14 6 0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.05 15 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 16 1 -0.08 0.14 0.52 0.04 -0.06 0.10 0.17 -0.28 0.13 17 1 -0.14 -0.04 0.01 0.23 0.01 0.05 0.05 0.01 0.00 18 1 -0.08 0.03 0.00 0.05 -0.02 0.03 0.04 -0.02 0.00 19 1 0.07 0.06 -0.01 0.38 -0.38 -0.03 0.04 -0.07 0.00 20 1 0.15 -0.15 -0.03 -0.29 0.58 0.05 -0.23 0.12 0.04 21 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 1 0.01 0.01 0.00 0.09 0.13 0.17 -0.20 -0.29 -0.36 23 1 -0.02 -0.03 -0.03 0.03 0.09 0.09 -0.17 -0.31 -0.40 24 1 0.04 0.00 -0.07 -0.07 0.01 0.10 0.06 0.01 -0.13 25 1 -0.04 0.00 0.06 -0.11 0.00 0.19 -0.03 -0.02 -0.03 26 1 0.01 -0.01 -0.02 -0.01 -0.03 -0.02 0.12 0.09 0.02 27 1 -0.06 -0.03 0.01 0.00 0.05 0.03 -0.17 -0.19 -0.03 28 6 0.04 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 29 1 -0.14 0.02 -0.02 -0.04 0.01 0.00 0.01 0.00 0.00 30 1 0.03 0.03 0.08 0.00 0.02 0.01 0.00 -0.02 -0.01 31 1 -0.09 -0.06 0.08 -0.03 -0.01 0.01 0.03 0.01 -0.01 32 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 33 1 -0.01 0.06 -0.10 -0.01 0.00 -0.04 0.00 -0.02 -0.02 34 1 -0.04 -0.06 0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 35 1 -0.10 0.01 -0.03 0.00 0.01 -0.03 0.02 0.01 -0.01 36 6 -0.03 -0.03 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 37 1 0.42 -0.14 0.17 0.08 -0.05 0.02 0.21 -0.08 0.10 38 1 -0.21 0.07 -0.09 0.05 -0.03 0.04 0.16 -0.05 0.08 39 1 0.06 0.10 0.13 -0.01 -0.02 -0.01 0.00 0.01 0.02 40 1 0.07 0.10 0.19 -0.02 -0.05 -0.01 0.01 0.00 0.01 41 1 -0.12 -0.18 0.16 -0.03 -0.05 0.03 0.04 0.05 -0.03 42 1 -0.05 -0.11 0.10 -0.04 -0.05 0.05 -0.01 0.02 0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 48 1 -0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.03 49 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 50 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.01 51 1 0.03 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 52 1 0.02 -0.03 0.01 -0.02 0.03 -0.04 -0.01 0.01 -0.02 53 1 0.01 0.01 0.02 -0.01 -0.02 -0.03 -0.01 0.01 -0.03 100 101 102 A A A Frequencies -- 1378.6906 1385.4332 1390.3881 Red. masses -- 1.3602 1.4574 1.3848 Frc consts -- 1.5233 1.6481 1.5772 IR Inten -- 5.8886 1.8781 0.8595 Dip. str. -- 17.0392 5.4080 2.4660 Rot. str. -- -17.1040 -9.0585 0.3405 E-M angle -- 133.7159 157.0330 87.7824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 2 6 0.02 -0.09 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 4 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 6 6 0.10 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 -0.02 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 8 6 0.03 0.00 -0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 9 6 -0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 10 6 0.00 0.00 0.02 0.04 0.01 -0.08 -0.02 0.02 0.00 11 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 12 6 0.03 0.03 0.06 0.00 0.01 0.00 0.04 0.00 -0.01 13 6 0.00 0.01 -0.01 -0.06 -0.01 0.14 0.04 0.04 -0.03 14 6 0.00 0.00 -0.02 -0.04 -0.03 -0.03 -0.13 -0.09 0.02 15 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.30 0.49 -0.22 -0.05 0.08 -0.04 0.02 -0.03 0.02 17 1 0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.14 -0.01 -0.02 18 1 0.04 -0.03 0.02 -0.10 0.07 0.02 0.00 -0.01 0.00 19 1 0.14 -0.13 -0.02 0.03 -0.06 0.00 0.03 0.00 -0.01 20 1 -0.21 0.06 0.02 0.13 0.40 0.02 0.05 -0.01 -0.01 21 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 -0.01 0.00 22 1 -0.09 -0.14 -0.17 0.04 0.02 -0.03 -0.10 -0.14 -0.14 23 1 -0.08 -0.15 -0.20 0.00 0.03 -0.02 0.11 0.18 0.15 24 1 0.01 0.01 -0.03 0.31 0.00 -0.45 0.12 0.00 -0.07 25 1 -0.08 -0.01 0.07 0.28 0.02 -0.35 -0.24 -0.02 0.29 26 1 0.10 0.06 0.00 -0.03 -0.01 0.03 0.62 0.40 -0.04 27 1 -0.13 -0.10 0.00 0.35 0.14 -0.07 0.24 0.23 -0.01 28 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 30 1 0.00 0.03 0.03 0.00 0.01 0.00 0.01 -0.02 0.00 31 1 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 32 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 0.04 0.03 0.00 0.01 0.01 0.01 0.00 0.02 34 1 -0.02 0.00 0.05 -0.01 0.00 0.02 -0.01 -0.01 0.01 35 1 -0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 36 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 37 1 -0.33 0.15 -0.14 0.01 0.04 0.03 0.01 0.00 0.01 38 1 -0.30 0.11 -0.16 -0.06 0.04 -0.05 0.02 0.00 0.00 39 1 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.04 0.02 -0.01 40 1 -0.02 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 41 1 -0.08 -0.11 0.05 0.00 -0.01 0.01 0.00 0.02 -0.02 42 1 0.01 -0.05 -0.05 0.01 0.02 -0.02 0.01 0.00 -0.02 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 48 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 49 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 50 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.02 0.00 0.04 0.13 0.01 -0.05 0.04 0.01 52 1 -0.01 0.00 0.01 -0.05 0.07 -0.17 -0.01 0.01 0.00 53 1 0.01 0.00 0.01 -0.05 0.10 -0.12 -0.01 0.01 -0.03 103 104 105 A A A Frequencies -- 1403.4639 1423.1770 1427.2378 Red. masses -- 1.3325 1.2708 1.1930 Frc consts -- 1.5464 1.5165 1.4318 IR Inten -- 4.3473 1.2859 10.0699 Dip. str. -- 12.3573 3.6046 28.1474 Rot. str. -- 2.7831 -3.9941 2.1078 E-M angle -- 86.0276 113.9576 85.1214 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 0.00 -0.01 0.04 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 3 6 -0.04 -0.01 -0.12 -0.01 0.00 -0.06 0.00 0.00 0.00 4 6 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 5 6 -0.05 0.00 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.05 -0.03 0.02 0.02 -0.01 0.01 0.01 0.00 0.01 8 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 14 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 16 1 -0.02 0.02 0.02 -0.01 0.01 0.05 0.00 -0.01 0.01 17 1 0.72 0.07 0.11 0.32 0.04 0.05 0.02 0.00 0.00 18 1 0.01 0.08 -0.09 0.01 0.03 -0.04 -0.04 0.03 0.00 19 1 -0.30 0.23 0.06 -0.09 0.08 0.02 0.01 -0.02 0.00 20 1 0.06 -0.05 0.00 0.01 0.00 0.00 0.02 0.14 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.10 -0.04 22 1 -0.06 -0.06 -0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.03 23 1 0.03 -0.02 0.03 0.01 -0.02 0.01 0.00 0.02 -0.02 24 1 0.05 -0.01 -0.03 0.01 0.00 0.00 0.10 -0.02 -0.08 25 1 -0.02 0.00 0.03 0.00 0.00 0.01 0.07 0.03 -0.05 26 1 0.10 0.07 -0.01 0.01 0.01 0.00 0.04 0.05 0.09 27 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.01 0.11 -0.01 28 6 0.03 -0.02 0.00 -0.09 0.06 -0.03 0.00 0.00 0.00 29 1 -0.15 0.07 0.02 0.35 -0.20 -0.08 0.00 0.00 0.00 30 1 -0.08 0.15 -0.04 0.25 -0.39 0.12 0.00 0.00 0.00 31 1 -0.16 0.01 -0.05 0.43 -0.07 0.20 0.00 0.00 0.00 32 6 -0.02 -0.01 0.04 0.01 0.00 -0.07 0.00 0.00 0.00 33 1 -0.05 -0.04 -0.19 0.03 0.07 0.26 0.00 0.00 0.01 34 1 0.10 0.03 -0.14 -0.10 0.05 0.22 -0.01 0.00 0.01 35 1 0.10 0.08 -0.14 -0.08 -0.15 0.22 0.00 -0.01 0.01 36 6 0.01 0.01 0.05 0.00 0.00 0.02 0.00 0.00 0.00 37 1 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.00 38 1 -0.03 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 39 1 -0.05 -0.04 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 40 1 -0.03 -0.10 -0.02 -0.02 0.00 -0.02 0.00 0.00 -0.01 41 1 -0.02 -0.07 0.06 -0.04 -0.03 0.00 0.00 0.00 0.00 42 1 -0.06 -0.06 0.06 -0.01 -0.04 0.01 -0.01 0.00 0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.20 -0.56 -0.04 52 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.34 -0.30 0.28 53 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.07 -0.38 0.35 106 107 108 A A A Frequencies -- 1440.4461 1479.1167 1485.1700 Red. masses -- 1.1971 1.0789 1.0741 Frc consts -- 1.4634 1.3907 1.3959 IR Inten -- 9.3879 7.7065 0.8663 Dip. str. -- 26.0003 20.7855 2.3270 Rot. str. -- -3.7028 10.2255 -0.0543 E-M angle -- 98.4352 74.6434 90.6022 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.04 0.06 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 17 1 -0.10 -0.01 -0.01 0.00 0.00 0.00 0.02 0.01 0.00 18 1 -0.02 0.00 0.02 0.00 0.00 0.01 0.00 -0.01 0.03 19 1 0.04 -0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 20 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 22 1 0.01 0.01 0.00 -0.04 -0.01 0.02 0.06 0.01 -0.06 23 1 0.00 0.01 -0.01 -0.01 -0.07 -0.02 -0.03 0.06 -0.04 24 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.27 -0.21 0.17 25 1 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.23 0.26 0.12 26 1 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.02 -0.12 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.11 -0.01 28 6 -0.06 0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 29 1 0.22 -0.14 -0.04 0.00 0.00 0.00 0.12 0.16 0.03 30 1 0.16 -0.28 0.04 0.00 0.00 0.00 0.04 0.00 0.18 31 1 0.31 -0.02 0.11 0.00 0.00 0.00 -0.08 0.05 -0.10 32 6 -0.02 -0.01 0.10 0.00 0.00 0.00 0.00 0.01 0.00 33 1 -0.06 -0.16 -0.48 0.00 0.00 0.00 0.03 -0.04 0.02 34 1 0.17 -0.05 -0.34 0.00 0.00 0.00 -0.04 -0.05 0.00 35 1 0.21 0.25 -0.39 0.00 0.00 0.00 -0.02 0.02 -0.03 36 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 37 1 -0.02 -0.01 -0.03 0.00 0.01 0.01 0.00 -0.10 -0.08 38 1 -0.05 0.00 0.00 0.00 0.01 0.00 -0.07 -0.08 0.06 39 1 0.03 0.01 -0.02 0.00 0.00 0.00 0.31 0.09 -0.21 40 1 -0.01 0.04 0.00 0.00 0.00 0.00 -0.11 0.30 -0.18 41 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.20 -0.01 0.21 42 1 0.01 -0.02 -0.03 0.00 0.00 0.00 -0.10 0.20 0.20 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.04 0.04 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.02 -0.02 0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.39 0.46 0.03 0.01 0.02 0.00 48 1 0.00 0.00 0.00 0.21 0.05 -0.53 0.01 0.00 -0.02 49 1 0.00 0.00 0.00 -0.11 -0.01 -0.37 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.33 0.20 -0.01 0.00 0.00 0.00 51 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.19 -0.07 0.04 52 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.12 53 1 0.00 -0.01 0.01 0.00 0.00 0.01 -0.05 0.04 -0.12 109 110 111 A A A Frequencies -- 1490.2232 1492.9184 1494.0106 Red. masses -- 1.0804 1.0989 1.0885 Frc consts -- 1.4136 1.4430 1.4315 IR Inten -- 3.5236 6.0905 9.2021 Dip. str. -- 9.4329 16.2750 24.5719 Rot. str. -- -13.0176 1.1812 -26.5668 E-M angle -- 117.4454 86.0745 165.2694 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 -0.01 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 4 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 6 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.02 -0.04 -0.01 7 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 13 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 14 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 17 1 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 18 1 0.05 0.07 -0.18 -0.01 -0.02 0.05 -0.09 -0.14 0.34 19 1 0.14 0.14 0.04 -0.01 -0.05 -0.01 -0.27 -0.26 -0.08 20 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 21 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 22 1 0.00 0.00 0.00 -0.19 -0.05 0.12 0.14 0.03 -0.10 23 1 0.00 0.00 0.00 0.05 -0.20 0.08 -0.05 0.14 -0.09 24 1 0.13 -0.12 0.12 -0.04 0.04 -0.05 -0.09 0.05 -0.01 25 1 0.14 0.16 0.07 -0.04 -0.05 -0.03 -0.06 -0.06 -0.03 26 1 0.00 -0.03 -0.16 0.00 -0.02 -0.08 -0.01 0.03 0.15 27 1 0.08 -0.14 0.00 0.05 -0.07 -0.01 -0.09 0.12 0.01 28 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 29 1 -0.06 -0.10 -0.02 0.01 0.01 0.00 0.12 -0.02 -0.02 30 1 -0.03 0.02 -0.07 0.00 0.00 0.01 -0.02 0.11 0.18 31 1 0.02 -0.04 0.08 0.00 0.00 -0.01 -0.15 -0.06 0.08 32 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 -0.04 0.03 -0.06 0.01 -0.01 0.01 0.02 -0.07 -0.05 34 1 0.06 0.08 0.01 -0.01 -0.01 0.00 -0.01 0.04 0.07 35 1 0.06 -0.02 0.03 -0.01 0.00 -0.01 0.12 -0.01 0.02 36 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 37 1 -0.02 0.41 0.30 0.00 -0.06 -0.04 0.00 0.28 0.21 38 1 0.25 0.35 -0.26 -0.04 -0.05 0.04 0.18 0.24 -0.18 39 1 -0.06 -0.02 0.03 0.00 0.00 0.00 0.21 0.06 -0.13 40 1 0.02 -0.07 0.03 0.00 0.01 0.00 -0.06 0.22 -0.10 41 1 -0.09 -0.02 -0.07 0.00 0.00 0.00 -0.04 -0.01 -0.02 42 1 0.03 -0.07 -0.07 0.00 0.00 0.00 0.01 -0.04 -0.02 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.01 0.00 -0.01 47 1 0.02 0.02 0.00 0.22 0.28 0.01 0.03 0.04 0.00 48 1 0.01 0.00 -0.02 0.11 0.01 -0.30 0.02 0.00 -0.05 49 1 0.01 0.00 0.04 0.14 0.02 0.52 0.02 0.00 0.07 50 1 0.03 -0.02 0.00 0.47 -0.31 0.03 0.07 -0.04 0.00 51 1 -0.27 -0.11 0.06 -0.07 -0.02 0.02 0.15 0.08 -0.03 52 1 0.05 -0.06 0.18 0.04 -0.03 0.04 -0.03 0.04 -0.12 53 1 -0.08 0.03 -0.18 -0.03 -0.02 -0.05 0.04 -0.01 0.09 112 113 114 A A A Frequencies -- 1496.2621 1499.9794 1501.3409 Red. masses -- 1.0857 1.0788 1.0579 Frc consts -- 1.4321 1.4301 1.4049 IR Inten -- 9.3335 16.9571 5.5031 Dip. str. -- 24.8854 45.0996 14.6231 Rot. str. -- 5.7984 25.1608 7.1235 E-M angle -- 68.8878 22.7008 60.2805 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 -0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.02 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 6 6 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 7 6 -0.01 -0.01 0.01 -0.04 -0.03 0.02 -0.01 -0.01 0.01 8 6 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 0.01 0.00 0.00 0.00 0.00 0.01 10 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.02 -0.04 0.04 0.01 0.01 -0.02 -0.01 -0.01 0.01 13 6 -0.01 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 14 6 0.01 -0.01 -0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 17 1 0.01 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 0.00 18 1 0.03 0.04 -0.11 0.11 0.13 -0.35 0.04 0.06 -0.15 19 1 0.03 0.11 0.03 0.28 0.28 0.09 0.10 0.13 0.04 20 1 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 21 6 0.00 -0.01 0.00 -0.03 -0.02 0.01 0.01 0.00 0.00 22 1 0.46 0.11 -0.32 -0.16 -0.04 0.11 0.11 0.03 -0.07 23 1 -0.16 0.44 -0.28 0.05 -0.15 0.08 -0.04 0.10 -0.07 24 1 0.09 -0.08 0.07 0.07 -0.07 0.08 0.01 0.00 -0.02 25 1 0.06 0.09 0.07 0.08 0.09 0.04 0.00 0.00 0.00 26 1 0.01 0.03 0.13 -0.01 0.04 0.21 0.00 -0.01 -0.04 27 1 -0.10 0.10 0.01 -0.11 0.17 0.00 0.02 -0.04 0.00 28 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 -0.04 29 1 -0.11 -0.01 0.01 0.12 0.11 0.02 0.23 -0.21 -0.07 30 1 0.00 -0.07 -0.15 0.03 0.01 0.16 -0.08 0.27 0.30 31 1 0.11 0.04 -0.04 -0.07 0.02 -0.06 -0.28 -0.20 0.32 32 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 0.02 -0.01 33 1 -0.04 0.08 0.01 0.03 -0.06 -0.01 0.14 -0.30 -0.04 34 1 0.04 0.01 -0.04 -0.04 -0.03 0.02 -0.14 0.01 0.23 35 1 -0.07 -0.01 0.01 0.04 0.02 -0.02 0.30 0.02 -0.02 36 6 0.01 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 37 1 0.00 -0.04 -0.04 -0.01 0.12 0.09 0.01 -0.15 -0.11 38 1 -0.03 -0.04 0.03 0.08 0.10 -0.08 -0.08 -0.13 0.11 39 1 -0.11 -0.03 0.07 0.06 0.02 -0.05 -0.06 -0.02 0.03 40 1 0.04 -0.12 0.06 -0.04 0.05 -0.07 0.01 -0.05 0.02 41 1 0.02 0.00 0.02 0.07 -0.01 0.08 -0.10 0.01 -0.11 42 1 -0.01 0.02 0.02 -0.03 0.07 0.07 0.05 -0.09 -0.10 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.11 0.13 0.01 0.02 0.03 0.00 0.01 0.01 0.00 48 1 0.05 0.01 -0.15 0.01 0.00 -0.03 0.01 0.00 -0.02 49 1 0.05 0.01 0.17 0.01 0.00 0.05 0.00 0.00 0.01 50 1 0.16 -0.10 0.01 0.05 -0.03 0.00 0.01 0.00 0.00 51 1 0.09 0.06 -0.02 0.37 0.15 -0.08 -0.07 -0.03 0.02 52 1 -0.03 0.03 -0.08 -0.10 0.11 -0.25 0.02 -0.02 0.05 53 1 0.03 0.00 0.05 0.12 -0.02 0.25 -0.02 0.00 -0.05 115 116 117 A A A Frequencies -- 1509.3413 1517.2287 1518.0151 Red. masses -- 1.0524 1.0689 1.0569 Frc consts -- 1.4126 1.4498 1.4350 IR Inten -- 1.9109 10.0954 8.3761 Dip. str. -- 5.0509 26.5448 22.0127 Rot. str. -- -9.2541 -18.1240 -6.6532 E-M angle -- 126.5311 128.6865 100.2660 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.01 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 10 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.03 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 13 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 14 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 -0.02 -0.02 15 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 16 1 -0.01 0.02 0.01 -0.02 0.02 0.01 -0.01 0.01 0.00 17 1 0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 18 1 0.01 0.04 -0.07 -0.03 -0.05 0.12 0.00 0.02 -0.03 19 1 0.03 0.07 0.02 -0.07 -0.11 -0.03 0.02 0.03 0.01 20 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 21 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.03 22 1 0.10 0.03 -0.06 -0.04 -0.01 0.02 -0.03 0.00 0.05 23 1 -0.03 0.10 -0.05 0.01 -0.03 0.02 0.01 -0.04 0.01 24 1 -0.15 0.12 -0.10 0.06 -0.05 0.05 -0.01 0.01 -0.03 25 1 -0.14 -0.15 -0.07 0.05 0.07 0.04 -0.02 -0.01 0.01 26 1 0.00 -0.01 -0.03 0.01 0.00 -0.03 -0.04 0.04 0.31 27 1 0.02 -0.02 0.00 0.01 -0.02 0.00 -0.17 0.25 0.01 28 6 -0.02 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 0.00 29 1 0.25 0.48 0.10 -0.21 0.07 0.03 -0.07 -0.05 -0.01 30 1 0.14 -0.13 0.32 0.03 -0.15 -0.23 -0.01 -0.01 -0.08 31 1 -0.05 0.18 -0.36 0.19 0.09 -0.14 0.04 -0.01 0.02 32 6 0.01 0.02 0.00 -0.02 0.02 -0.03 -0.01 0.00 -0.01 33 1 0.10 -0.14 0.07 0.20 -0.42 -0.08 0.02 -0.06 -0.03 34 1 -0.15 -0.20 -0.01 -0.22 0.01 0.37 -0.01 0.04 0.08 35 1 -0.05 0.07 -0.10 0.44 0.02 -0.02 0.10 -0.01 0.02 36 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 37 1 -0.01 0.09 0.06 0.00 0.03 0.02 -0.01 0.00 -0.01 38 1 0.05 0.07 -0.06 0.02 0.03 -0.03 -0.01 0.01 -0.01 39 1 -0.11 -0.03 0.08 -0.12 -0.03 0.09 0.02 0.01 -0.02 40 1 0.03 -0.11 0.05 0.05 -0.12 0.09 -0.01 0.02 -0.02 41 1 -0.04 0.00 -0.04 0.12 0.00 0.12 0.08 0.00 0.08 42 1 0.03 -0.05 -0.05 -0.06 0.10 0.11 -0.04 0.07 0.08 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 51 1 -0.15 -0.03 0.03 0.06 -0.03 -0.01 -0.24 0.22 0.06 52 1 0.07 -0.06 0.06 -0.08 0.05 0.03 0.37 -0.24 -0.26 53 1 -0.07 -0.03 -0.12 0.06 0.08 0.07 -0.30 -0.38 -0.34 118 119 120 A A A Frequencies -- 1521.7737 1525.9496 1529.5277 Red. masses -- 1.0709 1.0798 1.0829 Frc consts -- 1.4612 1.4814 1.4926 IR Inten -- 9.8220 12.9150 8.8399 Dip. str. -- 25.7489 33.7646 23.0567 Rot. str. -- -5.0307 -25.3480 -3.4896 E-M angle -- 101.1772 125.0524 97.1577 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.06 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 -0.04 0.00 -0.03 0.01 0.01 0.01 14 6 0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 15 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 17 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 18 1 0.00 -0.01 0.01 -0.06 -0.10 0.23 -0.02 -0.01 0.03 19 1 0.00 -0.02 0.00 -0.16 -0.21 -0.07 -0.02 -0.02 -0.01 20 1 0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 21 6 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 22 1 -0.06 -0.01 0.05 -0.10 -0.03 0.05 0.02 0.01 -0.01 23 1 0.02 -0.06 0.02 0.03 -0.09 0.05 0.00 0.02 0.00 24 1 0.01 -0.01 -0.01 0.28 -0.23 0.19 -0.11 0.09 -0.06 25 1 0.02 0.01 -0.01 0.24 0.29 0.17 -0.12 -0.11 -0.04 26 1 -0.05 0.07 0.50 0.01 0.02 0.06 0.02 -0.01 -0.08 27 1 -0.26 0.40 0.01 -0.04 0.05 0.00 0.04 -0.06 0.00 28 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.02 29 1 0.03 -0.01 0.00 0.18 0.05 0.00 0.18 -0.10 -0.04 30 1 0.00 0.02 0.03 0.02 0.04 0.19 0.00 0.08 0.18 31 1 -0.02 -0.01 0.02 -0.09 -0.02 0.02 -0.11 -0.09 0.15 32 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 33 1 -0.01 0.01 0.01 0.01 0.02 0.07 -0.08 0.12 -0.05 34 1 0.00 -0.01 -0.02 -0.03 -0.13 -0.11 0.11 0.10 -0.05 35 1 -0.02 0.00 0.00 -0.15 0.04 -0.06 -0.02 -0.03 0.04 36 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.01 0.02 -0.03 37 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.08 0.05 38 1 -0.01 -0.01 0.01 0.00 -0.01 0.02 0.03 0.07 -0.06 39 1 -0.03 -0.01 0.02 -0.29 -0.08 0.20 -0.22 -0.06 0.15 40 1 0.01 -0.03 0.02 0.11 -0.27 0.20 0.08 -0.21 0.13 41 1 0.02 0.00 0.02 -0.09 0.00 -0.08 0.39 0.00 0.38 42 1 -0.01 0.02 0.01 0.03 -0.08 -0.08 -0.18 0.36 0.35 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.27 -0.23 0.05 0.07 0.10 -0.01 0.01 -0.03 0.00 52 1 -0.20 0.09 0.40 0.04 -0.01 -0.14 -0.01 0.00 0.02 53 1 0.06 0.36 -0.11 -0.02 -0.09 0.01 0.01 0.01 0.02 121 122 123 A A A Frequencies -- 1544.8565 1724.8087 1741.9700 Red. masses -- 1.0512 10.1816 7.7260 Frc consts -- 1.4781 17.8463 13.8130 IR Inten -- 3.2885 164.0209 11.7913 Dip. str. -- 8.4922 379.3723 27.0040 Rot. str. -- 8.9109 -23.5681 -31.5518 E-M angle -- 68.3275 92.7710 136.1650 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.05 0.01 0.01 2 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 3 6 0.01 0.00 0.00 0.16 0.03 0.11 -0.43 -0.08 -0.29 4 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 6 0.01 0.00 0.00 -0.17 -0.02 -0.09 0.45 0.06 0.23 6 6 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 -0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 9 6 0.00 0.00 0.00 0.03 0.05 0.68 0.01 0.00 0.20 10 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 -0.02 -0.02 -0.46 -0.01 0.00 -0.13 16 1 0.00 0.02 0.02 0.01 -0.05 0.03 0.02 -0.03 0.01 17 1 -0.05 -0.01 -0.01 0.17 0.01 -0.06 -0.44 -0.08 0.17 18 1 -0.01 -0.01 0.02 0.09 -0.03 -0.01 -0.19 0.04 0.06 19 1 0.01 -0.02 -0.01 -0.08 0.01 0.00 0.21 -0.02 -0.01 20 1 0.00 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.02 0.00 21 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 22 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 23 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 24 1 0.04 -0.03 0.02 0.00 0.00 0.02 0.00 0.00 0.01 25 1 0.03 0.04 0.02 0.00 0.01 0.04 0.00 0.00 0.01 26 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 27 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 29 1 0.12 0.24 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.08 -0.07 0.17 0.00 0.00 0.00 0.01 0.01 0.00 31 1 -0.05 0.09 -0.18 0.02 -0.01 0.01 -0.02 0.00 0.00 32 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 33 1 -0.19 0.21 -0.28 -0.03 0.05 -0.04 0.00 0.01 0.06 34 1 0.32 0.53 0.16 0.04 -0.01 -0.11 0.01 0.00 -0.04 35 1 0.31 -0.18 0.29 -0.05 0.02 -0.03 -0.01 0.00 -0.02 36 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.05 37 1 0.01 -0.09 -0.06 0.19 0.08 0.17 0.06 0.03 0.06 38 1 -0.04 -0.07 0.05 -0.19 0.02 -0.10 -0.03 0.01 -0.02 39 1 -0.04 -0.01 0.03 0.00 -0.01 -0.05 0.02 0.04 0.12 40 1 0.02 -0.03 0.03 0.03 0.03 0.07 -0.08 -0.05 -0.18 41 1 -0.07 0.01 -0.08 0.00 0.00 0.00 -0.02 0.00 -0.01 42 1 0.04 -0.07 -0.07 -0.01 -0.01 0.01 0.01 -0.01 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.01 0.00 -0.11 0.04 0.04 -0.03 0.01 0.01 52 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 53 1 0.00 0.00 0.00 -0.04 0.07 -0.11 -0.01 0.03 -0.04 124 125 126 A A A Frequencies -- 3039.8157 3044.6747 3047.0285 Red. masses -- 1.0412 1.0683 1.0493 Frc consts -- 5.6686 5.8348 5.7397 IR Inten -- 27.7976 7.9445 115.7786 Dip. str. -- 36.4810 10.4095 151.5860 Rot. str. -- 9.4726 6.9211 -34.1222 E-M angle -- 82.0202 66.0788 103.2986 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 -0.05 -0.03 0.00 -0.03 -0.02 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 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.05 -0.03 0.00 0.64 0.36 0.02 0.33 0.18 0.01 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 1 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 -0.01 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 23 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 24 1 0.00 0.00 0.00 0.03 0.06 0.02 0.04 0.08 0.03 25 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 0.01 26 1 0.00 0.00 0.00 0.02 -0.02 0.01 0.03 -0.05 0.01 27 1 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.08 28 6 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.03 0.02 0.00 29 1 0.01 0.03 -0.16 0.00 0.04 -0.18 -0.01 -0.06 0.29 30 1 -0.24 -0.15 0.06 -0.28 -0.18 0.07 0.40 0.26 -0.11 31 1 0.00 0.23 0.14 0.00 0.26 0.15 0.01 -0.40 -0.24 32 6 -0.03 0.01 0.04 0.01 0.00 -0.01 -0.01 0.00 0.02 33 1 0.53 0.28 -0.10 -0.11 -0.06 0.02 0.21 0.11 -0.04 34 1 -0.20 0.15 -0.09 0.04 -0.03 0.02 -0.09 0.07 -0.04 35 1 0.00 -0.54 -0.28 0.00 0.12 0.06 0.00 -0.22 -0.12 36 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 -0.11 -0.11 0.18 -0.09 -0.10 0.15 38 1 0.00 -0.01 -0.01 0.06 -0.18 -0.22 0.06 -0.17 -0.21 39 1 0.01 -0.01 0.01 0.05 -0.08 0.04 -0.07 0.10 -0.05 40 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 41 1 0.00 0.00 0.00 0.02 -0.02 -0.02 0.02 -0.02 -0.02 42 1 0.01 0.00 0.01 -0.10 0.02 -0.06 -0.07 0.01 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 52 1 0.00 0.00 0.00 0.03 0.03 0.01 0.05 0.06 0.01 53 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 127 128 129 A A A Frequencies -- 3048.1296 3049.7480 3052.9022 Red. masses -- 1.0502 1.0644 1.0661 Frc consts -- 5.7487 5.8327 5.8545 IR Inten -- 24.8358 19.4909 16.2671 Dip. str. -- 32.5051 25.4962 21.2572 Rot. str. -- -8.4247 4.3809 41.3196 E-M angle -- 97.1979 86.7922 34.8830 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 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 0.03 -0.02 13 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 0.01 14 6 0.00 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.03 -0.03 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.09 -0.05 0.00 0.07 0.04 0.00 0.16 0.09 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.01 0.01 0.01 -0.07 -0.10 -0.07 0.08 0.11 0.08 19 1 0.00 0.00 -0.01 0.00 -0.02 0.11 0.00 0.02 -0.08 20 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.37 0.59 -0.25 0.19 -0.31 0.13 23 1 -0.01 0.00 0.00 0.37 -0.01 -0.15 -0.11 0.00 0.04 24 1 -0.04 -0.07 -0.02 -0.07 -0.13 -0.04 -0.19 -0.39 -0.12 25 1 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.05 0.07 -0.03 26 1 0.05 -0.07 0.02 -0.08 0.13 -0.04 -0.25 0.37 -0.11 27 1 -0.01 0.00 -0.07 0.05 -0.01 0.43 0.06 -0.02 0.49 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 0.03 30 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.05 0.03 -0.01 31 1 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.03 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.03 0.02 -0.01 34 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 35 1 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.02 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 37 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.04 38 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.09 0.11 39 1 0.00 0.00 0.00 -0.03 0.04 -0.02 0.12 -0.17 0.08 40 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 41 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 42 1 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.07 0.02 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.07 -0.03 -0.33 0.00 0.00 -0.01 0.00 0.00 -0.01 52 1 0.56 0.66 0.13 0.03 0.04 0.01 0.04 0.05 0.01 53 1 -0.25 0.04 0.14 0.00 0.00 0.00 0.01 0.00 0.00 130 131 132 A A A Frequencies -- 3053.6592 3057.7621 3057.9983 Red. masses -- 1.0713 1.0683 1.0667 Frc consts -- 5.8857 5.8850 5.8771 IR Inten -- 33.9415 49.7047 53.6892 Dip. str. -- 44.3423 64.8487 70.0417 Rot. str. -- 9.4744 -26.1121 -80.6356 E-M angle -- 81.9150 106.1123 123.1094 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 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 7 6 0.01 0.01 0.00 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 13 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 14 6 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.08 0.04 0.00 -0.10 -0.05 0.00 0.35 0.19 0.01 17 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 18 1 -0.07 -0.10 -0.07 0.43 0.63 0.42 0.11 0.17 0.11 19 1 0.00 -0.01 0.05 0.00 0.05 -0.28 0.00 0.01 -0.06 20 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.02 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.09 -0.15 0.06 -0.07 0.11 -0.04 -0.07 0.12 -0.05 23 1 -0.07 0.00 0.03 0.08 0.00 -0.03 0.03 0.00 -0.01 24 1 -0.05 -0.09 -0.03 0.06 0.12 0.04 -0.05 -0.09 -0.03 25 1 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.01 0.02 -0.01 26 1 -0.07 0.11 -0.03 -0.02 0.03 -0.01 0.12 -0.18 0.05 27 1 0.01 0.00 0.11 0.01 0.00 0.10 -0.03 0.01 -0.24 28 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 30 1 -0.08 -0.05 0.02 -0.03 -0.02 0.01 0.02 0.01 -0.01 31 1 0.00 0.08 0.05 0.00 0.04 0.02 0.00 -0.03 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.01 34 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 35 1 0.00 0.02 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 36 6 0.02 -0.06 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 37 1 0.00 0.00 -0.01 -0.04 -0.04 0.07 0.18 0.19 -0.29 38 1 -0.01 0.02 0.02 0.03 -0.11 -0.12 -0.14 0.42 0.50 39 1 -0.46 0.69 -0.33 -0.09 0.13 -0.06 -0.04 0.07 -0.03 40 1 0.19 -0.01 -0.08 0.01 0.00 0.00 0.02 0.00 -0.01 41 1 -0.02 0.02 0.01 -0.02 0.03 0.02 0.05 -0.06 -0.04 42 1 0.12 -0.03 0.08 0.07 -0.02 0.04 -0.11 0.02 -0.06 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 133 134 135 A A A Frequencies -- 3066.3000 3071.7008 3076.1459 Red. masses -- 1.0690 1.0564 1.0596 Frc consts -- 5.9219 5.8726 5.9073 IR Inten -- 77.0415 21.7528 43.7885 Dip. str. -- 100.2346 28.2516 56.7885 Rot. str. -- 50.9263 -27.3190 -15.8738 E-M angle -- 71.5553 106.5333 101.3954 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.02 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 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 13 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.04 -0.06 -0.04 -0.01 -0.01 -0.01 0.01 0.02 0.01 19 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.02 20 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.08 0.03 -0.01 0.02 -0.01 0.02 -0.03 0.02 23 1 0.02 0.00 -0.01 -0.02 0.00 0.01 0.05 0.00 -0.02 24 1 0.35 0.68 0.21 0.01 0.02 0.01 0.00 0.00 0.00 25 1 0.11 -0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.16 0.23 -0.07 0.00 0.01 0.00 -0.01 0.02 0.00 27 1 0.03 -0.01 0.30 0.00 0.00 0.02 0.00 0.00 -0.02 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.08 0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.05 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 0.05 -0.06 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 42 1 -0.09 0.02 -0.05 -0.01 0.00 0.00 -0.01 0.00 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.02 -0.02 0.02 0.03 0.02 -0.04 46 6 0.00 0.00 0.00 0.04 -0.02 0.03 0.03 -0.01 0.03 47 1 0.00 0.00 0.01 0.06 -0.06 -0.38 -0.11 0.10 0.64 48 1 -0.01 -0.01 0.00 0.23 0.29 0.14 -0.29 -0.37 -0.18 49 1 0.02 -0.01 -0.01 -0.53 0.32 0.19 -0.30 0.18 0.11 50 1 0.00 0.00 0.02 0.00 -0.11 -0.51 -0.01 -0.09 -0.41 51 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.08 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 136 137 138 A A A Frequencies -- 3079.2768 3091.4668 3095.6645 Red. masses -- 1.0646 1.1004 1.0854 Frc consts -- 5.9477 6.1965 6.1285 IR Inten -- 95.1761 39.7291 2.9134 Dip. str. -- 123.3066 51.2686 3.7546 Rot. str. -- 16.2113 -30.1371 -2.5498 E-M angle -- 83.8222 100.1844 117.4662 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 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.03 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 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 0.02 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.05 -0.06 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 18 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.21 20 1 0.00 0.00 0.01 0.01 0.00 0.05 0.13 -0.07 0.96 21 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 22 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 23 1 0.01 0.00 0.00 -0.31 0.00 0.13 0.02 0.00 -0.01 24 1 0.04 0.07 0.02 0.02 0.04 0.02 -0.01 -0.03 -0.01 25 1 0.00 -0.01 0.00 -0.05 0.07 -0.03 0.00 0.00 0.00 26 1 -0.01 0.01 0.00 0.38 -0.57 0.15 -0.01 0.02 0.00 27 1 0.00 0.00 0.02 0.06 0.00 0.60 0.00 0.00 -0.04 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 34 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 36 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.03 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 -0.02 0.06 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 39 1 0.08 -0.12 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 40 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 41 1 -0.32 0.36 0.26 0.00 0.00 0.00 0.01 -0.01 -0.01 42 1 0.65 -0.14 0.40 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 49 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 50 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 52 1 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 53 1 0.00 0.00 0.00 -0.05 0.01 0.03 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3097.6168 3105.9282 3108.8625 Red. masses -- 1.1018 1.1008 1.1028 Frc consts -- 6.2289 6.2566 6.2796 IR Inten -- 20.0723 45.2253 18.6042 Dip. str. -- 25.8510 58.0894 23.8736 Rot. str. -- 6.7238 27.6889 -22.2215 E-M angle -- 87.1263 80.2416 107.5899 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 -0.02 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 -0.08 0.03 0.02 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 17 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 -0.02 20 1 0.00 0.00 -0.01 0.00 0.00 -0.01 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 0.21 -0.35 0.15 0.00 0.00 0.00 23 1 0.00 0.00 0.00 0.76 0.02 -0.33 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 25 1 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 26 1 0.00 0.00 0.00 0.15 -0.23 0.06 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.01 0.00 0.10 0.00 0.00 0.00 28 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 30 1 -0.14 -0.09 0.04 0.00 0.00 0.00 0.03 0.02 -0.01 31 1 0.01 -0.16 -0.10 0.00 0.01 0.00 0.00 0.02 0.01 32 6 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.60 0.30 -0.13 0.00 0.00 0.00 -0.02 -0.01 0.00 34 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 35 1 -0.02 0.59 0.32 0.00 0.00 0.00 0.00 -0.01 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.37 -0.42 0.60 38 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.10 0.33 0.38 39 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.03 41 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.10 -0.12 -0.09 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.11 -0.02 0.07 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.05 0.07 0.03 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 52 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3109.7320 3116.8265 3125.4339 Red. masses -- 1.1023 1.1002 1.1084 Frc consts -- 6.2803 6.2972 6.3790 IR Inten -- 61.4186 13.8687 1.7201 Dip. str. -- 78.7924 17.7513 2.1955 Rot. str. -- -8.4096 26.5509 -7.4117 E-M angle -- 91.1341 75.1152 138.2840 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 0.06 -0.04 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 -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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 0.01 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 18 1 0.00 0.00 0.00 0.04 0.06 0.03 0.01 0.02 0.01 19 1 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 -0.01 0.07 20 1 0.00 0.00 0.00 0.01 -0.01 0.07 0.00 0.00 0.02 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 0.01 -0.02 0.01 -0.01 0.01 0.00 23 1 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.05 0.00 0.02 24 1 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.04 -0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 29 1 -0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 30 1 0.55 0.34 -0.15 -0.02 -0.01 0.00 0.00 0.00 0.00 31 1 -0.03 0.59 0.35 0.00 0.01 0.01 0.00 0.00 0.00 32 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.16 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 37 1 0.01 0.01 -0.02 -0.08 -0.09 0.14 0.00 0.00 0.00 38 1 0.00 -0.01 -0.01 -0.03 0.09 0.10 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.02 -0.04 0.02 0.01 -0.01 0.01 40 1 0.01 0.00 0.00 0.43 0.00 -0.20 0.05 0.00 -0.02 41 1 -0.01 0.01 0.01 -0.38 0.45 0.34 0.02 -0.03 -0.02 42 1 -0.01 0.00 -0.01 -0.37 0.07 -0.24 0.02 0.00 0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.05 46 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.05 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.37 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.41 0.19 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 -0.14 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.49 51 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3125.9783 3136.5178 3137.0822 Red. masses -- 1.0970 1.0888 1.0878 Frc consts -- 6.3156 6.3108 6.3074 IR Inten -- 54.1899 62.7643 36.4379 Dip. str. -- 69.1576 79.8311 46.3377 Rot. str. -- -61.1884 209.1288 -166.0490 E-M angle -- 102.8273 33.1672 155.2704 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 -0.03 0.02 0.01 0.01 -0.01 0.00 0.01 -0.01 0.00 5 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 -0.04 8 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.01 0.01 -0.07 0.01 0.00 -0.07 0.01 0.00 -0.06 18 1 0.11 0.16 0.09 0.07 0.11 0.06 0.06 0.10 0.06 19 1 -0.01 -0.13 0.58 -0.01 -0.10 0.48 -0.01 -0.09 0.42 20 1 0.02 -0.01 0.16 0.01 -0.01 0.08 0.02 -0.01 0.11 21 6 0.00 0.00 0.00 0.05 0.01 0.02 -0.06 -0.01 -0.03 22 1 0.04 -0.06 0.03 0.02 -0.03 0.01 0.03 -0.04 0.02 23 1 0.05 0.00 -0.02 0.01 0.00 -0.01 0.03 0.00 -0.01 24 1 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.02 0.01 25 1 0.00 0.01 0.00 -0.04 0.05 -0.02 -0.05 0.07 -0.03 26 1 0.01 -0.01 0.00 -0.03 0.04 -0.01 0.03 -0.05 0.02 27 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 28 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 29 1 0.00 0.02 -0.10 0.00 -0.03 0.14 0.00 -0.03 0.13 30 1 0.02 0.01 0.00 -0.03 -0.02 0.00 -0.03 -0.02 0.00 31 1 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 0.04 0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.05 0.01 0.01 0.04 -0.01 -0.01 0.03 0.00 -0.01 37 1 0.02 0.02 -0.03 0.00 0.00 0.01 0.00 -0.01 0.01 38 1 0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 0.01 0.01 39 1 0.07 -0.12 0.06 -0.04 0.07 -0.04 -0.03 0.06 -0.03 40 1 0.50 0.01 -0.23 -0.44 -0.01 0.20 -0.35 0.00 0.16 41 1 0.21 -0.25 -0.19 -0.06 0.08 0.06 -0.05 0.06 0.05 42 1 0.20 -0.04 0.13 -0.06 0.01 -0.04 -0.05 0.01 -0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 0.01 0.04 48 1 -0.03 -0.04 -0.02 0.00 0.00 0.00 0.02 0.03 0.01 49 1 -0.05 0.03 0.02 0.00 0.00 0.00 -0.03 0.02 0.01 50 1 0.00 0.01 0.05 0.00 0.00 0.01 0.00 0.01 0.03 51 1 0.00 0.00 -0.02 -0.07 -0.03 -0.43 0.08 0.03 0.50 52 1 -0.01 -0.01 0.00 -0.17 -0.21 -0.04 0.20 0.24 0.05 53 1 -0.01 0.00 0.01 -0.33 0.08 0.20 0.38 -0.10 -0.23 148 149 150 A A A Frequencies -- 3139.4383 3141.0419 3168.5228 Red. masses -- 1.1094 1.0981 1.0884 Frc consts -- 6.4422 6.3834 6.4379 IR Inten -- 17.6288 32.1622 25.5075 Dip. str. -- 22.4015 40.8488 32.1158 Rot. str. -- 35.2141 -4.8494 -9.6335 E-M angle -- 79.0980 91.2093 97.3174 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 -0.01 0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 18 1 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 19 1 0.00 -0.01 0.03 0.00 0.02 -0.09 0.00 0.02 -0.08 20 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 23 1 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 24 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 0.17 0.06 25 1 0.00 0.01 0.00 0.01 -0.01 0.01 -0.55 0.71 -0.33 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 -0.02 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 28 6 0.00 0.00 0.00 0.01 0.01 -0.09 0.00 0.00 0.00 29 1 0.00 0.00 0.02 0.00 -0.18 0.87 0.00 0.00 -0.01 30 1 0.00 0.00 0.00 -0.19 -0.12 0.03 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 0.25 0.13 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 35 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 36 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.04 -0.06 0.03 0.00 -0.01 0.00 40 1 -0.02 0.00 0.01 0.15 0.00 -0.07 0.07 -0.01 -0.03 41 1 0.00 0.00 0.00 0.05 -0.06 -0.05 0.02 -0.02 -0.02 42 1 0.00 0.00 0.00 0.09 -0.02 0.06 0.01 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.02 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.09 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 0.00 48 1 -0.30 -0.38 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.34 -0.21 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.02 -0.10 -0.52 0.00 0.00 0.01 0.00 0.00 0.00 51 1 0.01 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.03 52 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 151 152 153 A A A Frequencies -- 3176.6093 3179.2210 3187.8496 Red. masses -- 1.0968 1.1034 1.0881 Frc consts -- 6.5210 6.5709 6.5151 IR Inten -- 0.1035 17.4504 16.6349 Dip. str. -- 0.1300 21.8974 20.8176 Rot. str. -- 0.1393 -2.0195 15.3342 E-M angle -- 86.0778 91.5383 68.2534 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 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.08 6 6 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 -0.01 8 6 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 1 0.02 0.01 -0.18 0.00 0.00 0.00 -0.10 -0.07 0.96 18 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.04 0.02 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.11 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 21 6 0.00 0.00 0.00 0.04 -0.02 -0.08 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 23 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 25 1 -0.02 0.02 -0.01 -0.02 0.02 -0.01 0.02 -0.02 0.01 26 1 0.00 0.00 0.00 -0.03 0.04 -0.01 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.07 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 0.00 33 1 0.16 0.09 -0.03 0.00 0.00 0.00 0.03 0.02 -0.01 34 1 0.69 -0.53 0.35 -0.02 0.02 -0.01 0.13 -0.10 0.06 35 1 -0.01 -0.18 -0.10 0.00 0.00 0.00 0.00 -0.03 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.02 0.13 0.04 0.64 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 0.00 53 1 -0.02 0.00 0.01 -0.64 0.15 0.36 -0.01 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 8 and mass 15.99491 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 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 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 16 and mass 31.97207 Atom 44 has atomic number 16 and mass 31.97207 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3615.35760******************** X 0.99999 -0.00434 -0.00229 Y 0.00441 0.99940 0.03439 Z 0.00214 -0.03440 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02396 0.00711 0.00680 Rotational constants (GHZ): 0.49919 0.14824 0.14163 Zero-point vibrational energy 1228755.9 (Joules/Mol) 293.67970 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.70 103.02 127.23 164.24 200.16 (Kelvin) 238.63 243.24 254.06 277.95 290.83 310.30 338.08 352.76 363.41 380.51 386.63 406.61 446.90 460.36 480.31 490.59 510.53 522.44 541.79 565.16 581.94 587.28 620.55 632.56 639.88 682.90 694.36 722.00 737.18 757.94 790.00 810.76 911.72 948.68 967.93 974.35 996.57 1001.45 1058.26 1089.60 1112.93 1117.62 1163.13 1234.84 1250.97 1257.47 1259.87 1268.54 1307.86 1338.86 1351.08 1364.16 1372.87 1385.09 1392.78 1403.70 1410.78 1429.84 1433.35 1446.37 1465.88 1469.63 1476.78 1514.96 1533.16 1547.29 1564.73 1586.21 1616.00 1631.17 1650.14 1673.23 1680.96 1692.99 1707.26 1722.63 1740.34 1763.49 1767.31 1794.56 1809.50 1822.85 1838.85 1846.39 1853.88 1873.26 1885.85 1896.72 1904.86 1918.76 1928.02 1931.59 1971.85 1979.93 1983.63 1993.33 2000.46 2019.27 2047.63 2053.47 2072.48 2128.12 2136.83 2144.10 2147.97 2149.55 2152.78 2158.13 2160.09 2171.60 2182.95 2184.08 2189.49 2195.50 2200.65 2222.70 2481.61 2506.30 4373.61 4380.60 4383.99 4385.57 4387.90 4392.44 4393.53 4399.43 4399.77 4411.72 4419.49 4425.88 4430.39 4447.93 4453.97 4456.77 4468.73 4472.95 4474.21 4484.41 4496.80 4497.58 4512.74 4513.56 4516.95 4519.25 4558.79 4570.43 4574.18 4586.60 Zero-point correction= 0.468008 (Hartree/Particle) Thermal correction to Energy= 0.489496 Thermal correction to Enthalpy= 0.490440 Thermal correction to Gibbs Free Energy= 0.421218 Sum of electronic and zero-point Energies= -1651.414399 Sum of electronic and thermal Energies= -1651.392911 Sum of electronic and thermal Enthalpies= -1651.391967 Sum of electronic and thermal Free Energies= -1651.461189 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.163 91.138 145.690 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.683 Vibrational 305.386 85.176 67.553 Vibration 1 0.595 1.977 4.797 Vibration 2 0.598 1.968 4.109 Vibration 3 0.601 1.957 3.695 Vibration 4 0.607 1.938 3.197 Vibration 5 0.615 1.914 2.816 Vibration 6 0.624 1.884 2.482 Vibration 7 0.625 1.881 2.446 Vibration 8 0.628 1.871 2.364 Vibration 9 0.635 1.849 2.197 Vibration 10 0.639 1.837 2.114 Vibration 11 0.645 1.817 1.995 Vibration 12 0.655 1.787 1.841 Vibration 13 0.660 1.771 1.765 Vibration 14 0.664 1.758 1.712 Vibration 15 0.671 1.738 1.632 Vibration 16 0.673 1.731 1.604 Vibration 17 0.682 1.706 1.518 Vibration 18 0.699 1.653 1.359 Vibration 19 0.706 1.635 1.310 Vibration 20 0.715 1.608 1.241 Vibration 21 0.720 1.594 1.208 Vibration 22 0.731 1.565 1.145 Vibration 23 0.737 1.548 1.109 Vibration 24 0.747 1.520 1.053 Vibration 25 0.760 1.486 0.989 Vibration 26 0.770 1.460 0.946 Vibration 27 0.773 1.452 0.933 Vibration 28 0.792 1.402 0.854 Vibration 29 0.800 1.384 0.828 Vibration 30 0.804 1.373 0.812 Vibration 31 0.831 1.306 0.725 Vibration 32 0.839 1.289 0.703 Vibration 33 0.857 1.246 0.654 Vibration 34 0.867 1.223 0.628 Vibration 35 0.882 1.191 0.594 Vibration 36 0.904 1.142 0.546 Vibration 37 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.179269-193 -193.746496 -446.117793 Total V=0 0.332631D+22 21.521963 49.556151 Vib (Bot) 0.820994-209 -209.085660 -481.437524 Vib (Bot) 1 0.409105D+01 0.611835 1.408802 Vib (Bot) 2 0.287970D+01 0.459347 1.057685 Vib (Bot) 3 0.232580D+01 0.366571 0.844062 Vib (Bot) 4 0.179255D+01 0.253471 0.583639 Vib (Bot) 5 0.146194D+01 0.164931 0.379767 Vib (Bot) 6 0.121670D+01 0.085184 0.196143 Vib (Bot) 7 0.119239D+01 0.076418 0.175960 Vib (Bot) 8 0.113876D+01 0.056432 0.129940 Vib (Bot) 9 0.103480D+01 0.014857 0.034210 Vib (Bot) 10 0.985611D+00 -0.006295 -0.014494 Vib (Bot) 11 0.918797D+00 -0.036780 -0.084690 Vib (Bot) 12 0.836355D+00 -0.077609 -0.178702 Vib (Bot) 13 0.797839D+00 -0.098085 -0.225848 Vib (Bot) 14 0.771760D+00 -0.112518 -0.259081 Vib (Bot) 15 0.732802D+00 -0.135013 -0.310879 Vib (Bot) 16 0.719650D+00 -0.142879 -0.328990 Vib (Bot) 17 0.679369D+00 -0.167894 -0.386591 Vib (Bot) 18 0.608557D+00 -0.215699 -0.496665 Vib (Bot) 19 0.587519D+00 -0.230978 -0.531847 Vib (Bot) 20 0.558373D+00 -0.253076 -0.582729 Vib (Bot) 21 0.544235D+00 -0.264213 -0.608374 Vib (Bot) 22 0.518322D+00 -0.285400 -0.657158 Vib (Bot) 23 0.503718D+00 -0.297812 -0.685738 Vib (Bot) 24 0.481300D+00 -0.317585 -0.731265 Vib (Bot) 25 0.456126D+00 -0.340916 -0.784987 Vib (Bot) 26 0.439221D+00 -0.357317 -0.822753 Vib (Bot) 27 0.434029D+00 -0.362481 -0.834643 Vib (Bot) 28 0.403569D+00 -0.394082 -0.907408 Vib (Bot) 29 0.393309D+00 -0.405266 -0.933159 Vib (Bot) 30 0.387232D+00 -0.412029 -0.948731 Vib (Bot) 31 0.353985D+00 -0.451016 -1.038502 Vib (Bot) 32 0.345772D+00 -0.461210 -1.061975 Vib (Bot) 33 0.326991D+00 -0.485464 -1.117821 Vib (Bot) 34 0.317236D+00 -0.498617 -1.148108 Vib (Bot) 35 0.304494D+00 -0.516422 -1.189106 Vib (Bot) 36 0.286066D+00 -0.543533 -1.251532 Vib (Bot) 37 0.274868D+00 -0.560876 -1.291464 Vib (V=0) 0.152335D+07 6.182799 14.236421 Vib (V=0) 1 0.462149D+01 0.664782 1.530718 Vib (V=0) 2 0.342278D+01 0.534379 1.230454 Vib (V=0) 3 0.287893D+01 0.459232 1.057420 Vib (V=0) 4 0.236098D+01 0.373092 0.859075 Vib (V=0) 5 0.204508D+01 0.310711 0.715438 Vib (V=0) 6 0.181543D+01 0.258980 0.596323 Vib (V=0) 7 0.179298D+01 0.253575 0.583878 Vib (V=0) 8 0.174369D+01 0.241470 0.556006 Vib (V=0) 9 0.164927D+01 0.217291 0.500331 Vib (V=0) 10 0.160518D+01 0.205524 0.473237 Vib (V=0) 11 0.154603D+01 0.189219 0.435693 Vib (V=0) 12 0.147442D+01 0.168621 0.388263 Vib (V=0) 13 0.144157D+01 0.158835 0.365730 Vib (V=0) 14 0.141957D+01 0.152158 0.350356 Vib (V=0) 15 0.138713D+01 0.142117 0.327237 Vib (V=0) 16 0.137630D+01 0.138712 0.319396 Vib (V=0) 17 0.134353D+01 0.128247 0.295300 Vib (V=0) 18 0.128762D+01 0.109787 0.252794 Vib (V=0) 19 0.127148D+01 0.104309 0.240180 Vib (V=0) 20 0.124952D+01 0.096743 0.222759 Vib (V=0) 21 0.123905D+01 0.093088 0.214343 Vib (V=0) 22 0.122018D+01 0.086424 0.198998 Vib (V=0) 23 0.120974D+01 0.082692 0.190406 Vib (V=0) 24 0.119401D+01 0.077008 0.177317 Vib (V=0) 25 0.117679D+01 0.070701 0.162794 Vib (V=0) 26 0.116552D+01 0.066519 0.153166 Vib (V=0) 27 0.116210D+01 0.065245 0.150232 Vib (V=0) 28 0.114255D+01 0.057874 0.133261 Vib (V=0) 29 0.113615D+01 0.055437 0.127649 Vib (V=0) 30 0.113241D+01 0.054006 0.124353 Vib (V=0) 31 0.111262D+01 0.046347 0.106719 Vib (V=0) 32 0.110791D+01 0.044506 0.102478 Vib (V=0) 33 0.109743D+01 0.040377 0.092972 Vib (V=0) 34 0.109215D+01 0.038281 0.088146 Vib (V=0) 35 0.108542D+01 0.035598 0.081967 Vib (V=0) 36 0.107605D+01 0.031833 0.073297 Vib (V=0) 37 0.107057D+01 0.029616 0.068193 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.847781D+07 6.928283 15.952962 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001887 0.000012552 0.000004061 2 6 -0.000010840 -0.000007731 -0.000001044 3 6 0.000005392 0.000003911 0.000008624 4 6 0.000009402 0.000001770 -0.000002515 5 6 -0.000001654 0.000014961 0.000006366 6 6 0.000005518 -0.000011807 -0.000013623 7 6 -0.000006475 0.000004258 0.000006498 8 6 0.000002056 0.000002457 0.000014693 9 6 -0.000032121 -0.000003684 0.000006080 10 6 -0.000005196 -0.000010431 -0.000002324 11 6 0.000007467 0.000010404 -0.000011099 12 6 0.000014260 -0.000002718 -0.000003689 13 6 0.000001965 -0.000012352 -0.000007733 14 6 0.000016003 -0.000014186 -0.000008263 15 8 -0.000017013 -0.000006502 0.000006615 16 1 0.000001568 -0.000008408 -0.000004631 17 1 -0.000015534 0.000012282 0.000005136 18 1 -0.000006002 0.000013647 0.000011941 19 1 0.000007722 0.000003464 0.000006454 20 1 -0.000011787 -0.000001077 0.000003472 21 6 0.000004135 -0.000017612 -0.000012166 22 1 0.000019063 0.000008183 -0.000001056 23 1 0.000021133 0.000000228 0.000000977 24 1 0.000008888 -0.000018171 -0.000013308 25 1 0.000010508 -0.000004658 0.000001176 26 1 0.000012000 -0.000017027 -0.000011914 27 1 0.000023977 -0.000010964 -0.000007337 28 6 -0.000002100 0.000010856 0.000008926 29 1 0.000007315 0.000010649 0.000006303 30 1 -0.000005714 0.000009467 0.000004819 31 1 -0.000005785 0.000019865 0.000011485 32 6 -0.000015260 0.000003918 0.000004485 33 1 -0.000020389 0.000003534 0.000002817 34 1 -0.000021360 0.000001716 0.000003660 35 1 -0.000020661 0.000013621 0.000007608 36 6 0.000015056 0.000017072 0.000000965 37 1 -0.000014753 -0.000014356 -0.000003830 38 1 -0.000000701 -0.000018171 -0.000007529 39 1 0.000018623 0.000016732 0.000003268 40 1 0.000017144 0.000009162 0.000001003 41 1 0.000011290 -0.000007376 -0.000001550 42 1 0.000014974 -0.000001094 0.000000286 43 16 0.000006575 0.000026453 -0.000007795 44 16 -0.000011295 -0.000012131 0.000005621 45 6 -0.000006329 -0.000000048 0.000015544 46 6 -0.000003226 0.000004553 -0.000012764 47 1 0.000010224 0.000007207 -0.000001682 48 1 0.000004015 0.000014020 0.000005143 49 1 -0.000006446 -0.000002994 0.000001017 50 1 -0.000011004 0.000001870 0.000003439 51 1 -0.000012353 -0.000018513 -0.000004033 52 1 -0.000006811 -0.000021513 -0.000016679 53 1 -0.000003580 -0.000015288 -0.000011918 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032121 RMS 0.000010790 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000029512 RMS 0.000003464 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00183 0.00235 0.00345 0.00426 0.00457 Eigenvalues --- 0.00506 0.00680 0.00851 0.00871 0.01064 Eigenvalues --- 0.01170 0.01458 0.01810 0.01913 0.02018 Eigenvalues --- 0.02159 0.02582 0.02928 0.03187 0.03363 Eigenvalues --- 0.03668 0.03759 0.03867 0.03872 0.03921 Eigenvalues --- 0.03977 0.04047 0.04055 0.04139 0.04153 Eigenvalues --- 0.04279 0.04374 0.04428 0.04483 0.04508 Eigenvalues --- 0.04534 0.04603 0.04673 0.04746 0.04758 Eigenvalues --- 0.04779 0.04848 0.04972 0.05137 0.05150 Eigenvalues --- 0.05260 0.05474 0.05833 0.06055 0.06141 Eigenvalues --- 0.06326 0.06424 0.06593 0.06842 0.07066 Eigenvalues --- 0.07219 0.07236 0.07523 0.07552 0.07743 Eigenvalues --- 0.07923 0.08048 0.08222 0.08288 0.08680 Eigenvalues --- 0.08821 0.09080 0.09194 0.09279 0.09826 Eigenvalues --- 0.10113 0.10211 0.10511 0.10746 0.11186 Eigenvalues --- 0.11387 0.11938 0.12050 0.12541 0.12838 Eigenvalues --- 0.13156 0.14344 0.14844 0.15121 0.15210 Eigenvalues --- 0.15402 0.15558 0.15867 0.16197 0.16886 Eigenvalues --- 0.16985 0.17271 0.17537 0.17799 0.18132 Eigenvalues --- 0.19109 0.19811 0.20270 0.20893 0.21365 Eigenvalues --- 0.21671 0.21997 0.22823 0.23715 0.23954 Eigenvalues --- 0.24336 0.24958 0.25735 0.26450 0.26580 Eigenvalues --- 0.26900 0.27042 0.27488 0.28402 0.28928 Eigenvalues --- 0.29158 0.29669 0.31223 0.32125 0.32895 Eigenvalues --- 0.32998 0.33135 0.33153 0.33281 0.33331 Eigenvalues --- 0.33347 0.33478 0.33485 0.33588 0.33629 Eigenvalues --- 0.33767 0.33776 0.33918 0.33929 0.33983 Eigenvalues --- 0.33996 0.34097 0.34152 0.34240 0.34331 Eigenvalues --- 0.34475 0.34514 0.34708 0.34871 0.35070 Eigenvalues --- 0.35162 0.35283 0.36093 0.36246 0.37905 Eigenvalues --- 0.42363 0.59912 0.79409 Angle between quadratic step and forces= 74.12 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00025554 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.97326 -0.00001 0.00000 -0.00003 -0.00003 2.97323 R2 2.89013 0.00000 0.00000 -0.00001 -0.00001 2.89012 R3 2.92630 0.00000 0.00000 0.00001 0.00001 2.92631 R4 2.89858 0.00000 0.00000 0.00002 0.00002 2.89860 R5 2.93683 0.00000 0.00000 0.00000 0.00000 2.93682 R6 2.96134 0.00000 0.00000 0.00003 0.00003 2.96137 R7 2.07191 0.00000 0.00000 0.00000 0.00000 2.07191 R8 2.53228 0.00000 0.00000 0.00000 0.00000 2.53228 R9 2.86528 0.00001 0.00000 0.00003 0.00003 2.86531 R10 2.94463 0.00000 0.00000 -0.00002 -0.00002 2.94461 R11 2.06414 0.00000 0.00000 -0.00001 -0.00001 2.06414 R12 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R13 2.83181 0.00000 0.00000 0.00000 0.00000 2.83181 R14 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217 R15 2.92214 0.00000 0.00000 0.00000 0.00000 2.92214 R16 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R17 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07076 R18 2.97995 0.00001 0.00000 0.00002 0.00002 2.97997 R19 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R20 2.06168 -0.00001 0.00000 -0.00001 -0.00001 2.06166 R21 2.99228 0.00000 0.00000 0.00000 0.00000 2.99228 R22 2.96067 0.00003 0.00000 0.00011 0.00011 2.96079 R23 2.06544 0.00000 0.00000 0.00000 0.00000 2.06545 R24 2.95098 0.00001 0.00000 0.00002 0.00002 2.95100 R25 2.31726 0.00000 0.00000 0.00000 0.00000 2.31725 R26 2.91177 -0.00001 0.00000 -0.00002 -0.00002 2.91175 R27 2.94775 0.00002 0.00000 0.00005 0.00005 2.94780 R28 2.92218 0.00000 0.00000 0.00000 0.00000 2.92218 R29 3.53781 0.00001 0.00000 0.00001 0.00001 3.53781 R30 3.58428 -0.00001 0.00000 -0.00009 -0.00009 3.58419 R31 2.89749 0.00000 0.00000 -0.00001 -0.00001 2.89748 R32 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R33 2.06616 0.00000 0.00000 0.00000 0.00000 2.06616 R34 2.90648 0.00000 0.00000 -0.00002 -0.00002 2.90646 R35 2.07001 0.00000 0.00000 -0.00001 -0.00001 2.07000 R36 2.05683 0.00000 0.00000 0.00001 0.00001 2.05684 R37 2.06890 0.00000 0.00000 0.00000 0.00000 2.06891 R38 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R39 2.05947 0.00000 0.00000 0.00000 0.00000 2.05947 R40 2.07178 0.00000 0.00000 -0.00001 -0.00001 2.07177 R41 2.05759 0.00001 0.00000 0.00001 0.00001 2.05760 R42 2.06263 0.00000 0.00000 0.00000 0.00000 2.06262 R43 2.06981 0.00000 0.00000 0.00000 0.00000 2.06980 R44 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R45 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R46 2.05583 0.00000 0.00000 0.00000 0.00000 2.05582 R47 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R48 2.07064 0.00000 0.00000 -0.00001 -0.00001 2.07063 R49 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R50 3.45128 -0.00001 0.00000 -0.00008 -0.00008 3.45120 R51 3.48148 0.00001 0.00000 0.00008 0.00008 3.48156 R52 2.87643 0.00000 0.00000 0.00004 0.00004 2.87647 R53 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R54 2.06653 0.00000 0.00000 0.00000 0.00000 2.06653 R55 2.06704 0.00000 0.00000 -0.00002 -0.00002 2.06703 R56 2.06426 0.00000 0.00000 -0.00001 -0.00001 2.06425 A1 1.66428 0.00000 0.00000 -0.00001 -0.00001 1.66427 A2 1.92357 0.00000 0.00000 0.00004 0.00004 1.92360 A3 1.99996 0.00000 0.00000 -0.00002 -0.00002 1.99994 A4 1.96807 0.00000 0.00000 0.00000 0.00000 1.96807 A5 2.03934 0.00000 0.00000 0.00001 0.00001 2.03935 A6 1.86492 0.00000 0.00000 -0.00001 -0.00001 1.86491 A7 1.79812 0.00000 0.00000 -0.00001 -0.00001 1.79811 A8 1.99837 0.00000 0.00000 -0.00002 -0.00002 1.99836 A9 1.92557 0.00000 0.00000 0.00003 0.00003 1.92560 A10 1.97713 0.00000 0.00000 0.00000 0.00000 1.97713 A11 1.92706 0.00000 0.00000 0.00002 0.00002 1.92708 A12 1.83948 0.00000 0.00000 -0.00002 -0.00002 1.83946 A13 2.16358 0.00000 0.00000 0.00001 0.00001 2.16359 A14 1.85261 0.00000 0.00000 0.00004 0.00004 1.85265 A15 2.20591 0.00000 0.00000 -0.00004 -0.00004 2.20587 A16 1.83144 0.00000 0.00000 -0.00001 -0.00001 1.83143 A17 1.94899 0.00000 0.00000 0.00003 0.00003 1.94902 A18 1.92529 0.00000 0.00000 -0.00003 -0.00003 1.92527 A19 1.95974 0.00000 0.00000 0.00001 0.00001 1.95975 A20 1.93935 0.00000 0.00000 -0.00001 -0.00001 1.93935 A21 1.86059 0.00000 0.00000 0.00000 0.00000 1.86059 A22 2.20030 0.00000 0.00000 0.00000 0.00000 2.20030 A23 2.06473 0.00000 0.00000 0.00002 0.00002 2.06475 A24 2.00764 0.00000 0.00000 0.00000 0.00000 2.00764 A25 2.13202 0.00000 0.00000 -0.00003 -0.00003 2.13200 A26 1.87984 0.00000 0.00000 -0.00003 -0.00003 1.87981 A27 1.87260 0.00000 0.00000 0.00001 0.00001 1.87261 A28 1.80072 0.00000 0.00000 0.00000 0.00000 1.80073 A29 1.89567 0.00000 0.00000 0.00004 0.00004 1.89571 A30 1.86769 0.00000 0.00000 0.00001 0.00001 1.86770 A31 1.97914 0.00000 0.00000 0.00003 0.00003 1.97917 A32 1.90438 0.00000 0.00000 -0.00003 -0.00003 1.90435 A33 1.93241 -0.00001 0.00000 -0.00004 -0.00004 1.93237 A34 1.86342 0.00000 0.00000 0.00003 0.00003 1.86345 A35 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A36 1.85802 0.00000 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1.89136 0.00000 0.00000 -0.00001 -0.00001 1.89135 A94 1.79351 0.00000 0.00000 0.00000 0.00000 1.79352 A95 1.92433 0.00000 0.00000 0.00003 0.00003 1.92436 A96 1.98370 0.00000 0.00000 -0.00003 -0.00003 1.98367 A97 1.93740 0.00000 0.00000 0.00001 0.00001 1.93740 A98 1.97701 0.00000 0.00000 -0.00001 -0.00001 1.97700 A99 1.84987 0.00000 0.00000 -0.00001 -0.00001 1.84987 A100 1.65954 0.00001 0.00000 0.00000 0.00000 1.65954 A101 1.73191 0.00000 0.00000 0.00004 0.00004 1.73195 A102 1.87341 0.00000 0.00000 0.00010 0.00010 1.87351 A103 1.92424 0.00000 0.00000 0.00003 0.00003 1.92427 A104 1.87377 0.00000 0.00000 0.00002 0.00002 1.87379 A105 1.94607 0.00000 0.00000 -0.00003 -0.00003 1.94604 A106 1.94773 0.00000 0.00000 -0.00006 -0.00006 1.94766 A107 1.89731 0.00000 0.00000 -0.00005 -0.00005 1.89726 A108 1.90107 0.00000 0.00000 0.00005 0.00005 1.90112 A109 1.88024 0.00000 0.00000 0.00005 0.00005 1.88030 A110 1.90075 0.00000 0.00000 -0.00009 -0.00009 1.90066 A111 1.94531 0.00000 0.00000 -0.00007 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M.S.GORDON, IN A NDSU FACULTY MEETING Job cpu time: 0 days 7 hours 20 minutes 16.9 seconds. File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 13 00:32:54 2013.