Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88702/Gau-31983.inp" -scrdir="/home/scan-user-1/run/88702/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 31984. 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 27-Feb-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6615087.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; -- 17 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.5115 1.9199 -1.10982 C -2.36779 0.68158 -1.38047 C -1.06077 1.78161 0.36066 C -2.44191 0.01542 -0.02159 C -2.2929 1.10249 1.03661 C 0.32741 1.05326 0.44751 C 0.45529 -0.48123 0.56796 O 0.45797 -0.98625 1.70158 C -2.23094 -1.2882 0.22858 H -2.19697 -1.64132 1.25941 C -1.76532 -2.29233 -0.78357 C -0.2357 -2.66934 -0.68865 C 0.76692 -1.4173 -0.64211 C 0.18082 -3.72507 -1.80853 C 0.94897 -3.08418 -2.99373 C 0.55776 -1.62924 -3.21814 C 0.86693 -0.73102 -2.01732 C 2.21229 -1.8782 -0.25811 H -0.15398 -3.16614 0.29059 S 1.28338 -5.02803 -1.05829 C 0.65773 -6.44145 -1.98874 C -0.84581 -6.31591 -2.00136 S -1.25105 -4.65531 -2.58903 C -3.54369 2.02081 1.05679 C -2.06138 0.7203 2.50604 H -2.11689 2.82557 -1.24055 H -0.67845 2.02442 -1.81027 H -1.93184 0.06819 -2.16733 H -3.3691 0.96908 -1.71952 H -0.91634 2.79093 0.76888 H 0.80237 1.42789 1.36748 H 0.99856 1.40297 -0.34459 H -2.01918 -1.97265 -1.7966 H -2.36673 -3.18892 -0.58735 H 2.03406 -3.11484 -2.84353 H 0.79984 -3.63968 -3.92963 H 1.08564 -1.2396 -4.09714 H -0.50857 -1.57006 -3.46285 H 0.21356 0.13154 -2.08749 H 1.87512 -0.31449 -2.14894 H 2.83985 -1.01411 -0.00103 H 2.73761 -2.40029 -1.05739 H 2.20422 -2.53332 0.62096 H 0.96838 -7.37152 -1.50361 H 1.07914 -6.43394 -2.99987 H -1.27596 -6.46218 -1.00433 H -1.29407 -7.05913 -2.66765 H -3.86272 2.37212 0.07176 H -3.35707 2.91199 1.66757 H -4.40264 1.49268 1.48868 H -1.24446 0.02792 2.67537 H -2.95593 0.2492 2.93123 H -1.84339 1.61334 3.10381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 estimate D2E/DX2 ! ! R2 R(1,3) 1.5442 estimate D2E/DX2 ! ! R3 R(1,26) 1.0972 estimate D2E/DX2 ! ! R4 R(1,27) 1.0934 estimate D2E/DX2 ! ! R5 R(2,4) 1.5152 estimate D2E/DX2 ! ! R6 R(2,28) 1.0888 estimate D2E/DX2 ! ! R7 R(2,29) 1.0956 estimate D2E/DX2 ! ! R8 R(3,5) 1.5609 estimate D2E/DX2 ! ! R9 R(3,6) 1.5701 estimate D2E/DX2 ! ! R10 R(3,30) 1.0983 estimate D2E/DX2 ! ! R11 R(4,5) 1.5244 estimate D2E/DX2 ! ! R12 R(4,9) 1.3441 estimate D2E/DX2 ! ! R13 R(5,24) 1.5518 estimate D2E/DX2 ! ! R14 R(5,25) 1.5359 estimate D2E/DX2 ! ! R15 R(6,7) 1.5445 estimate D2E/DX2 ! ! R16 R(6,31) 1.101 estimate D2E/DX2 ! ! R17 R(6,32) 1.0955 estimate D2E/DX2 ! ! R18 R(7,8) 1.241 estimate D2E/DX2 ! ! R19 R(7,13) 1.5613 estimate D2E/DX2 ! ! R20 R(9,10) 1.0902 estimate D2E/DX2 ! ! R21 R(9,11) 1.4998 estimate D2E/DX2 ! ! R22 R(11,12) 1.5783 estimate D2E/DX2 ! ! R23 R(11,33) 1.0922 estimate D2E/DX2 ! ! R24 R(11,34) 1.0973 estimate D2E/DX2 ! ! R25 R(12,13) 1.6047 estimate D2E/DX2 ! ! R26 R(12,14) 1.5944 estimate D2E/DX2 ! ! R27 R(12,19) 1.1011 estimate D2E/DX2 ! ! R28 R(13,17) 1.5402 estimate D2E/DX2 ! ! R29 R(13,18) 1.5649 estimate D2E/DX2 ! ! R30 R(14,15) 1.551 estimate D2E/DX2 ! ! R31 R(14,20) 1.8645 estimate D2E/DX2 ! ! R32 R(14,23) 1.8774 estimate D2E/DX2 ! ! R33 R(15,16) 1.5232 estimate D2E/DX2 ! ! R34 R(15,35) 1.0959 estimate D2E/DX2 ! ! R35 R(15,36) 1.0985 estimate D2E/DX2 ! ! R36 R(16,17) 1.5311 estimate D2E/DX2 ! ! R37 R(16,37) 1.0969 estimate D2E/DX2 ! ! R38 R(16,38) 1.0956 estimate D2E/DX2 ! ! R39 R(17,39) 1.0844 estimate D2E/DX2 ! ! R40 R(17,40) 1.0988 estimate D2E/DX2 ! ! R41 R(18,41) 1.0984 estimate D2E/DX2 ! ! R42 R(18,42) 1.0897 estimate D2E/DX2 ! ! R43 R(18,43) 1.0964 estimate D2E/DX2 ! ! R44 R(20,21) 1.8041 estimate D2E/DX2 ! ! R45 R(21,22) 1.5088 estimate D2E/DX2 ! ! R46 R(21,44) 1.094 estimate D2E/DX2 ! ! R47 R(21,45) 1.0955 estimate D2E/DX2 ! ! R48 R(22,23) 1.8075 estimate D2E/DX2 ! ! R49 R(22,46) 1.0957 estimate D2E/DX2 ! ! R50 R(22,47) 1.0942 estimate D2E/DX2 ! ! R51 R(24,48) 1.0934 estimate D2E/DX2 ! ! R52 R(24,49) 1.0964 estimate D2E/DX2 ! ! R53 R(24,50) 1.0969 estimate D2E/DX2 ! ! R54 R(25,51) 1.0842 estimate D2E/DX2 ! ! R55 R(25,52) 1.0968 estimate D2E/DX2 ! ! R56 R(25,53) 1.0965 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.0333 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.7716 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.9876 estimate D2E/DX2 ! ! A4 A(3,1,26) 110.3915 estimate D2E/DX2 ! ! A5 A(3,1,27) 113.3412 estimate D2E/DX2 ! ! A6 A(26,1,27) 105.3757 estimate D2E/DX2 ! ! A7 A(1,2,4) 102.9803 estimate D2E/DX2 ! ! A8 A(1,2,28) 111.0877 estimate D2E/DX2 ! ! A9 A(1,2,29) 110.7289 estimate D2E/DX2 ! ! A10 A(4,2,28) 114.837 estimate D2E/DX2 ! ! A11 A(4,2,29) 110.3783 estimate D2E/DX2 ! ! A12 A(28,2,29) 106.8664 estimate D2E/DX2 ! ! A13 A(1,3,5) 102.7642 estimate D2E/DX2 ! ! A14 A(1,3,6) 110.6275 estimate D2E/DX2 ! ! A15 A(1,3,30) 108.0608 estimate D2E/DX2 ! ! A16 A(5,3,6) 118.1743 estimate D2E/DX2 ! ! A17 A(5,3,30) 110.0412 estimate D2E/DX2 ! ! A18 A(6,3,30) 106.8275 estimate D2E/DX2 ! ! A19 A(2,4,5) 107.7137 estimate D2E/DX2 ! ! A20 A(2,4,9) 125.8504 estimate D2E/DX2 ! ! A21 A(5,4,9) 123.1692 estimate D2E/DX2 ! ! A22 A(3,5,4) 94.9804 estimate D2E/DX2 ! ! A23 A(3,5,24) 112.6075 estimate D2E/DX2 ! ! A24 A(3,5,25) 113.8038 estimate D2E/DX2 ! ! A25 A(4,5,24) 110.6244 estimate D2E/DX2 ! ! A26 A(4,5,25) 120.0951 estimate D2E/DX2 ! ! A27 A(24,5,25) 104.8514 estimate D2E/DX2 ! ! A28 A(3,6,7) 122.5754 estimate D2E/DX2 ! ! A29 A(3,6,31) 105.6512 estimate D2E/DX2 ! ! A30 A(3,6,32) 110.7066 estimate D2E/DX2 ! ! A31 A(7,6,31) 103.7194 estimate D2E/DX2 ! ! A32 A(7,6,32) 108.8329 estimate D2E/DX2 ! ! A33 A(31,6,32) 103.3703 estimate D2E/DX2 ! ! A34 A(6,7,8) 118.4057 estimate D2E/DX2 ! ! A35 A(6,7,13) 123.4867 estimate D2E/DX2 ! ! A36 A(8,7,13) 117.617 estimate D2E/DX2 ! ! A37 A(4,9,10) 119.6735 estimate D2E/DX2 ! ! A38 A(4,9,11) 124.9223 estimate D2E/DX2 ! ! A39 A(10,9,11) 114.3039 estimate D2E/DX2 ! ! A40 A(9,11,12) 114.8485 estimate D2E/DX2 ! ! A41 A(9,11,33) 110.9659 estimate D2E/DX2 ! ! A42 A(9,11,34) 104.8451 estimate D2E/DX2 ! ! A43 A(12,11,33) 110.5469 estimate D2E/DX2 ! ! A44 A(12,11,34) 108.9809 estimate D2E/DX2 ! ! A45 A(33,11,34) 106.1187 estimate D2E/DX2 ! ! A46 A(11,12,13) 114.8925 estimate D2E/DX2 ! ! A47 A(11,12,14) 111.661 estimate D2E/DX2 ! ! A48 A(11,12,19) 103.4853 estimate D2E/DX2 ! ! A49 A(13,12,14) 111.9487 estimate D2E/DX2 ! ! A50 A(13,12,19) 106.2525 estimate D2E/DX2 ! ! A51 A(14,12,19) 107.8489 estimate D2E/DX2 ! ! A52 A(7,13,12) 111.4421 estimate D2E/DX2 ! ! A53 A(7,13,17) 115.9661 estimate D2E/DX2 ! ! A54 A(7,13,18) 99.8314 estimate D2E/DX2 ! ! A55 A(12,13,17) 111.2437 estimate D2E/DX2 ! ! A56 A(12,13,18) 110.7565 estimate D2E/DX2 ! ! A57 A(17,13,18) 106.8792 estimate D2E/DX2 ! ! A58 A(12,14,15) 113.1105 estimate D2E/DX2 ! ! A59 A(12,14,20) 109.5473 estimate D2E/DX2 ! ! A60 A(12,14,23) 114.8874 estimate D2E/DX2 ! ! A61 A(15,14,20) 107.6611 estimate D2E/DX2 ! ! A62 A(15,14,23) 105.3544 estimate D2E/DX2 ! ! A63 A(20,14,23) 105.7852 estimate D2E/DX2 ! ! A64 A(14,15,16) 112.3382 estimate D2E/DX2 ! ! A65 A(14,15,35) 111.9689 estimate D2E/DX2 ! ! A66 A(14,15,36) 112.0153 estimate D2E/DX2 ! ! A67 A(16,15,35) 107.5308 estimate D2E/DX2 ! ! A68 A(16,15,36) 108.822 estimate D2E/DX2 ! ! A69 A(35,15,36) 103.7122 estimate D2E/DX2 ! ! A70 A(15,16,17) 113.1372 estimate D2E/DX2 ! ! A71 A(15,16,37) 109.4973 estimate D2E/DX2 ! ! A72 A(15,16,38) 109.5392 estimate D2E/DX2 ! ! A73 A(17,16,37) 108.8399 estimate D2E/DX2 ! ! A74 A(17,16,38) 109.8768 estimate D2E/DX2 ! ! A75 A(37,16,38) 105.6769 estimate D2E/DX2 ! ! A76 A(13,17,16) 115.1985 estimate D2E/DX2 ! ! A77 A(13,17,39) 111.9067 estimate D2E/DX2 ! ! A78 A(13,17,40) 109.6003 estimate D2E/DX2 ! ! A79 A(16,17,39) 107.1113 estimate D2E/DX2 ! ! A80 A(16,17,40) 108.2836 estimate D2E/DX2 ! ! A81 A(39,17,40) 104.0975 estimate D2E/DX2 ! ! A82 A(13,18,41) 110.6965 estimate D2E/DX2 ! ! A83 A(13,18,42) 113.978 estimate D2E/DX2 ! ! A84 A(13,18,43) 111.4652 estimate D2E/DX2 ! ! A85 A(41,18,42) 105.8517 estimate D2E/DX2 ! ! A86 A(41,18,43) 106.6548 estimate D2E/DX2 ! ! A87 A(42,18,43) 107.781 estimate D2E/DX2 ! ! A88 A(14,20,21) 97.7525 estimate D2E/DX2 ! ! A89 A(20,21,22) 106.5409 estimate D2E/DX2 ! ! A90 A(20,21,44) 109.8074 estimate D2E/DX2 ! ! A91 A(20,21,45) 109.7097 estimate D2E/DX2 ! ! A92 A(22,21,44) 110.9407 estimate D2E/DX2 ! ! A93 A(22,21,45) 112.0274 estimate D2E/DX2 ! ! A94 A(44,21,45) 107.8121 estimate D2E/DX2 ! ! A95 A(21,22,23) 107.612 estimate D2E/DX2 ! ! A96 A(21,22,46) 111.8697 estimate D2E/DX2 ! ! A97 A(21,22,47) 110.9047 estimate D2E/DX2 ! ! A98 A(23,22,46) 109.2981 estimate D2E/DX2 ! ! A99 A(23,22,47) 109.524 estimate D2E/DX2 ! ! A100 A(46,22,47) 107.6139 estimate D2E/DX2 ! ! A101 A(14,23,22) 98.5723 estimate D2E/DX2 ! ! A102 A(5,24,48) 114.4312 estimate D2E/DX2 ! ! A103 A(5,24,49) 110.5518 estimate D2E/DX2 ! ! A104 A(5,24,50) 110.5701 estimate D2E/DX2 ! ! A105 A(48,24,49) 106.8803 estimate D2E/DX2 ! ! A106 A(48,24,50) 106.3155 estimate D2E/DX2 ! ! A107 A(49,24,50) 107.7759 estimate D2E/DX2 ! ! A108 A(5,25,51) 114.9565 estimate D2E/DX2 ! ! A109 A(5,25,52) 110.7834 estimate D2E/DX2 ! ! A110 A(5,25,53) 110.4182 estimate D2E/DX2 ! ! A111 A(51,25,52) 106.2426 estimate D2E/DX2 ! ! A112 A(51,25,53) 106.5694 estimate D2E/DX2 ! ! A113 A(52,25,53) 107.4951 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 5.1026 estimate D2E/DX2 ! ! D2 D(3,1,2,28) -118.3248 estimate D2E/DX2 ! ! D3 D(3,1,2,29) 123.0925 estimate D2E/DX2 ! ! D4 D(26,1,2,4) -113.5778 estimate D2E/DX2 ! ! D5 D(26,1,2,28) 122.9948 estimate D2E/DX2 ! ! D6 D(26,1,2,29) 4.4122 estimate D2E/DX2 ! ! D7 D(27,1,2,4) 129.1285 estimate D2E/DX2 ! ! D8 D(27,1,2,28) 5.7011 estimate D2E/DX2 ! ! D9 D(27,1,2,29) -112.8816 estimate D2E/DX2 ! ! D10 D(2,1,3,5) -34.6558 estimate D2E/DX2 ! ! D11 D(2,1,3,6) 92.3973 estimate D2E/DX2 ! ! D12 D(2,1,3,30) -150.9808 estimate D2E/DX2 ! ! D13 D(26,1,3,5) 83.6067 estimate D2E/DX2 ! ! D14 D(26,1,3,6) -149.3402 estimate D2E/DX2 ! ! D15 D(26,1,3,30) -32.7183 estimate D2E/DX2 ! ! D16 D(27,1,3,5) -158.4566 estimate D2E/DX2 ! ! D17 D(27,1,3,6) -31.4035 estimate D2E/DX2 ! ! D18 D(27,1,3,30) 85.2184 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 27.5245 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -132.4225 estimate D2E/DX2 ! ! D21 D(28,2,4,5) 148.4253 estimate D2E/DX2 ! ! D22 D(28,2,4,9) -11.5217 estimate D2E/DX2 ! ! D23 D(29,2,4,5) -90.7115 estimate D2E/DX2 ! ! D24 D(29,2,4,9) 109.3415 estimate D2E/DX2 ! ! D25 D(1,3,5,4) 48.4144 estimate D2E/DX2 ! ! D26 D(1,3,5,24) -66.3756 estimate D2E/DX2 ! ! D27 D(1,3,5,25) 174.4706 estimate D2E/DX2 ! ! D28 D(6,3,5,4) -73.6658 estimate D2E/DX2 ! ! D29 D(6,3,5,24) 171.5442 estimate D2E/DX2 ! ! D30 D(6,3,5,25) 52.3904 estimate D2E/DX2 ! ! D31 D(30,3,5,4) 163.3127 estimate D2E/DX2 ! ! D32 D(30,3,5,24) 48.5227 estimate D2E/DX2 ! ! D33 D(30,3,5,25) -70.6311 estimate D2E/DX2 ! ! D34 D(1,3,6,7) -89.8347 estimate D2E/DX2 ! ! D35 D(1,3,6,31) 152.0475 estimate D2E/DX2 ! ! D36 D(1,3,6,32) 40.7853 estimate D2E/DX2 ! ! D37 D(5,3,6,7) 28.1621 estimate D2E/DX2 ! ! D38 D(5,3,6,31) -89.9557 estimate D2E/DX2 ! ! D39 D(5,3,6,32) 158.7822 estimate D2E/DX2 ! ! D40 D(30,3,6,7) 152.7828 estimate D2E/DX2 ! ! D41 D(30,3,6,31) 34.665 estimate D2E/DX2 ! ! D42 D(30,3,6,32) -76.5971 estimate D2E/DX2 ! ! D43 D(2,4,5,3) -47.2062 estimate D2E/DX2 ! ! D44 D(2,4,5,24) 69.2232 estimate D2E/DX2 ! ! D45 D(2,4,5,25) -168.4557 estimate D2E/DX2 ! ! D46 D(9,4,5,3) 113.4017 estimate D2E/DX2 ! ! D47 D(9,4,5,24) -130.1688 estimate D2E/DX2 ! ! D48 D(9,4,5,25) -7.8478 estimate D2E/DX2 ! ! D49 D(2,4,9,10) 172.9756 estimate D2E/DX2 ! ! D50 D(2,4,9,11) 5.674 estimate D2E/DX2 ! ! D51 D(5,4,9,10) 15.9434 estimate D2E/DX2 ! ! D52 D(5,4,9,11) -151.3582 estimate D2E/DX2 ! ! D53 D(3,5,24,48) 56.9315 estimate D2E/DX2 ! ! D54 D(3,5,24,49) -63.794 estimate D2E/DX2 ! ! D55 D(3,5,24,50) 176.9347 estimate D2E/DX2 ! ! D56 D(4,5,24,48) -47.9727 estimate D2E/DX2 ! ! D57 D(4,5,24,49) -168.6981 estimate D2E/DX2 ! ! D58 D(4,5,24,50) 72.0305 estimate D2E/DX2 ! ! D59 D(25,5,24,48) -178.8235 estimate D2E/DX2 ! ! D60 D(25,5,24,49) 60.451 estimate D2E/DX2 ! ! D61 D(25,5,24,50) -58.8204 estimate D2E/DX2 ! ! D62 D(3,5,25,51) -59.6125 estimate D2E/DX2 ! ! D63 D(3,5,25,52) 179.949 estimate D2E/DX2 ! ! D64 D(3,5,25,53) 60.9765 estimate D2E/DX2 ! ! D65 D(4,5,25,51) 51.8157 estimate D2E/DX2 ! ! D66 D(4,5,25,52) -68.6227 estimate D2E/DX2 ! ! D67 D(4,5,25,53) 172.4047 estimate D2E/DX2 ! ! D68 D(24,5,25,51) 176.9069 estimate D2E/DX2 ! ! D69 D(24,5,25,52) 56.4684 estimate D2E/DX2 ! ! D70 D(24,5,25,53) -62.5042 estimate D2E/DX2 ! ! D71 D(3,6,7,8) -88.8474 estimate D2E/DX2 ! ! D72 D(3,6,7,13) 99.3905 estimate D2E/DX2 ! ! D73 D(31,6,7,8) 30.1998 estimate D2E/DX2 ! ! D74 D(31,6,7,13) -141.5624 estimate D2E/DX2 ! ! D75 D(32,6,7,8) 139.758 estimate D2E/DX2 ! ! D76 D(32,6,7,13) -32.0041 estimate D2E/DX2 ! ! D77 D(6,7,13,12) -132.0047 estimate D2E/DX2 ! ! D78 D(6,7,13,17) -3.3773 estimate D2E/DX2 ! ! D79 D(6,7,13,18) 110.9635 estimate D2E/DX2 ! ! D80 D(8,7,13,12) 56.1726 estimate D2E/DX2 ! ! D81 D(8,7,13,17) -175.2 estimate D2E/DX2 ! ! D82 D(8,7,13,18) -60.8591 estimate D2E/DX2 ! ! D83 D(4,9,11,12) 101.981 estimate D2E/DX2 ! ! D84 D(4,9,11,33) -24.2933 estimate D2E/DX2 ! ! D85 D(4,9,11,34) -138.4443 estimate D2E/DX2 ! ! D86 D(10,9,11,12) -65.9222 estimate D2E/DX2 ! ! D87 D(10,9,11,33) 167.8035 estimate D2E/DX2 ! ! D88 D(10,9,11,34) 53.6526 estimate D2E/DX2 ! ! D89 D(9,11,12,13) -50.385 estimate D2E/DX2 ! ! D90 D(9,11,12,14) -179.2625 estimate D2E/DX2 ! ! D91 D(9,11,12,19) 64.9911 estimate D2E/DX2 ! ! D92 D(33,11,12,13) 76.1049 estimate D2E/DX2 ! ! D93 D(33,11,12,14) -52.7726 estimate D2E/DX2 ! ! D94 D(33,11,12,19) -168.519 estimate D2E/DX2 ! ! D95 D(34,11,12,13) -167.6344 estimate D2E/DX2 ! ! D96 D(34,11,12,14) 63.4882 estimate D2E/DX2 ! ! D97 D(34,11,12,19) -52.2582 estimate D2E/DX2 ! ! D98 D(11,12,13,7) 58.2792 estimate D2E/DX2 ! ! D99 D(11,12,13,17) -72.8205 estimate D2E/DX2 ! ! D100 D(11,12,13,18) 168.4626 estimate D2E/DX2 ! ! D101 D(14,12,13,7) -172.9865 estimate D2E/DX2 ! ! D102 D(14,12,13,17) 55.9138 estimate D2E/DX2 ! ! D103 D(14,12,13,18) -62.8031 estimate D2E/DX2 ! ! D104 D(19,12,13,7) -55.49 estimate D2E/DX2 ! ! D105 D(19,12,13,17) 173.4103 estimate D2E/DX2 ! ! D106 D(19,12,13,18) 54.6934 estimate D2E/DX2 ! ! D107 D(11,12,14,15) 102.8745 estimate D2E/DX2 ! ! D108 D(11,12,14,20) -137.0229 estimate D2E/DX2 ! ! D109 D(11,12,14,23) -18.1458 estimate D2E/DX2 ! ! D110 D(13,12,14,15) -27.542 estimate D2E/DX2 ! ! D111 D(13,12,14,20) 92.5606 estimate D2E/DX2 ! ! D112 D(13,12,14,23) -148.5623 estimate D2E/DX2 ! ! D113 D(19,12,14,15) -144.0782 estimate D2E/DX2 ! ! D114 D(19,12,14,20) -23.9756 estimate D2E/DX2 ! ! D115 D(19,12,14,23) 94.9015 estimate D2E/DX2 ! ! D116 D(7,13,17,16) -154.272 estimate D2E/DX2 ! ! D117 D(7,13,17,39) -31.609 estimate D2E/DX2 ! ! D118 D(7,13,17,40) 83.3438 estimate D2E/DX2 ! ! D119 D(12,13,17,16) -25.5477 estimate D2E/DX2 ! ! D120 D(12,13,17,39) 97.1153 estimate D2E/DX2 ! ! D121 D(12,13,17,40) -147.9319 estimate D2E/DX2 ! ! D122 D(18,13,17,16) 95.4705 estimate D2E/DX2 ! ! D123 D(18,13,17,39) -141.8665 estimate D2E/DX2 ! ! D124 D(18,13,17,40) -26.9137 estimate D2E/DX2 ! ! D125 D(7,13,18,41) -49.4405 estimate D2E/DX2 ! ! D126 D(7,13,18,42) -168.6236 estimate D2E/DX2 ! ! D127 D(7,13,18,43) 69.099 estimate D2E/DX2 ! ! D128 D(12,13,18,41) -166.9851 estimate D2E/DX2 ! ! D129 D(12,13,18,42) 73.8318 estimate D2E/DX2 ! ! D130 D(12,13,18,43) -48.4456 estimate D2E/DX2 ! ! D131 D(17,13,18,41) 71.6875 estimate D2E/DX2 ! ! D132 D(17,13,18,42) -47.4956 estimate D2E/DX2 ! ! D133 D(17,13,18,43) -169.773 estimate D2E/DX2 ! ! D134 D(12,14,15,16) -28.8352 estimate D2E/DX2 ! ! D135 D(12,14,15,35) 92.2903 estimate D2E/DX2 ! ! D136 D(12,14,15,36) -151.6813 estimate D2E/DX2 ! ! D137 D(20,14,15,16) -150.0098 estimate D2E/DX2 ! ! D138 D(20,14,15,35) -28.8843 estimate D2E/DX2 ! ! D139 D(20,14,15,36) 87.1441 estimate D2E/DX2 ! ! D140 D(23,14,15,16) 97.4407 estimate D2E/DX2 ! ! D141 D(23,14,15,35) -141.4338 estimate D2E/DX2 ! ! D142 D(23,14,15,36) -25.4054 estimate D2E/DX2 ! ! D143 D(12,14,20,21) 142.9511 estimate D2E/DX2 ! ! D144 D(15,14,20,21) -93.671 estimate D2E/DX2 ! ! D145 D(23,14,20,21) 18.5874 estimate D2E/DX2 ! ! D146 D(12,14,23,22) -114.7681 estimate D2E/DX2 ! ! D147 D(15,14,23,22) 120.0559 estimate D2E/DX2 ! ! D148 D(20,14,23,22) 6.1917 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 61.4701 estimate D2E/DX2 ! ! D150 D(14,15,16,37) -176.9407 estimate D2E/DX2 ! ! D151 D(14,15,16,38) -61.4846 estimate D2E/DX2 ! ! D152 D(35,15,16,17) -62.1688 estimate D2E/DX2 ! ! D153 D(35,15,16,37) 59.4204 estimate D2E/DX2 ! ! D154 D(35,15,16,38) 174.8765 estimate D2E/DX2 ! ! D155 D(36,15,16,17) -173.9035 estimate D2E/DX2 ! ! D156 D(36,15,16,37) -52.3142 estimate D2E/DX2 ! ! D157 D(36,15,16,38) 63.1419 estimate D2E/DX2 ! ! D158 D(15,16,17,13) -31.7212 estimate D2E/DX2 ! ! D159 D(15,16,17,39) -156.9111 estimate D2E/DX2 ! ! D160 D(15,16,17,40) 91.3658 estimate D2E/DX2 ! ! D161 D(37,16,17,13) -153.6794 estimate D2E/DX2 ! ! D162 D(37,16,17,39) 81.1307 estimate D2E/DX2 ! ! D163 D(37,16,17,40) -30.5924 estimate D2E/DX2 ! ! D164 D(38,16,17,13) 91.0463 estimate D2E/DX2 ! ! D165 D(38,16,17,39) -34.1436 estimate D2E/DX2 ! ! D166 D(38,16,17,40) -145.8667 estimate D2E/DX2 ! ! D167 D(14,20,21,22) -43.4823 estimate D2E/DX2 ! ! D168 D(14,20,21,44) -163.697 estimate D2E/DX2 ! ! D169 D(14,20,21,45) 77.9831 estimate D2E/DX2 ! ! D170 D(20,21,22,23) 52.1633 estimate D2E/DX2 ! ! D171 D(20,21,22,46) -67.9056 estimate D2E/DX2 ! ! D172 D(20,21,22,47) 171.9384 estimate D2E/DX2 ! ! D173 D(44,21,22,23) 171.6446 estimate D2E/DX2 ! ! D174 D(44,21,22,46) 51.5756 estimate D2E/DX2 ! ! D175 D(44,21,22,47) -68.5803 estimate D2E/DX2 ! ! D176 D(45,21,22,23) -67.8151 estimate D2E/DX2 ! ! D177 D(45,21,22,46) 172.116 estimate D2E/DX2 ! ! D178 D(45,21,22,47) 51.96 estimate D2E/DX2 ! ! D179 D(21,22,23,14) -35.4932 estimate D2E/DX2 ! ! D180 D(46,22,23,14) 86.1911 estimate D2E/DX2 ! ! D181 D(47,22,23,14) -156.1415 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 3.384907 -0.073189 1.767449 2 6 0 2.453299 -1.252008 1.480371 3 6 0 3.678396 0.551077 0.385874 4 6 0 2.398955 -1.282009 -0.033552 5 6 0 3.704194 -0.693089 -0.556273 6 6 0 2.655722 1.699565 0.069344 7 6 0 1.315584 1.443552 -0.654541 8 8 0 1.295434 1.493131 -1.894413 9 6 0 1.285078 -1.378800 -0.779493 10 1 0 1.350442 -1.276222 -1.862850 11 6 0 -0.114266 -1.353192 -0.240319 12 6 0 -0.867910 0.022229 -0.416725 13 6 0 -0.051904 1.308965 0.086724 14 6 0 -2.338122 -0.029186 0.198108 15 6 0 -2.448920 0.683042 1.571406 16 6 0 -1.138597 0.651191 2.347482 17 6 0 0.006238 1.366288 1.624748 18 6 0 -0.745839 2.627679 -0.391215 19 1 0 -0.962255 0.125088 -1.508933 20 16 0 -3.531508 0.802406 -0.968292 21 6 0 -4.932636 -0.305217 -0.713454 22 6 0 -4.376751 -1.707909 -0.712655 23 16 0 -3.017554 -1.756868 0.477872 24 6 0 4.892478 -1.644727 -0.255339 25 6 0 3.848881 -0.341006 -2.044224 26 1 0 4.312311 -0.436546 2.227577 27 1 0 2.965153 0.638158 2.483913 28 1 0 1.490058 -1.118349 1.970014 29 1 0 2.878819 -2.185238 1.865401 30 1 0 4.673699 1.013690 0.425760 31 1 0 3.186293 2.393304 -0.601105 32 1 0 2.465407 2.305630 0.961884 33 1 0 -0.136453 -1.671227 0.804302 34 1 0 -0.647690 -2.127549 -0.805914 35 1 0 -2.744722 1.732955 1.466035 36 1 0 -3.241812 0.250620 2.196756 37 1 0 -1.283441 1.117400 3.329718 38 1 0 -0.858724 -0.388273 2.551517 39 1 0 0.932824 0.955538 2.010168 40 1 0 0.020597 2.414378 1.954246 41 1 0 -0.079260 3.489580 -0.252031 42 1 0 -1.660361 2.868188 0.150259 43 1 0 -0.989708 2.588318 -1.459387 44 1 0 -5.660632 -0.173590 -1.519419 45 1 0 -5.430405 -0.060006 0.231070 46 1 0 -4.003431 -1.999540 -1.700621 47 1 0 -5.143978 -2.431760 -0.421696 48 1 0 4.928047 -2.012317 0.773785 49 1 0 5.847196 -1.140710 -0.446551 50 1 0 4.847744 -2.532374 -0.898245 51 1 0 3.059754 0.285181 -2.444962 52 1 0 3.862363 -1.248889 -2.659453 53 1 0 4.790968 0.191356 -2.221512 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4752908 0.1486055 0.1424389 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 2520.3889014225 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 = 2520.3092739792 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= 1.49D-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= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 367. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2290 1646. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 367. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1592 1105. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.85820796 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -- -88.87384 -88.87188 -19.13328 -10.27930 -10.25888 Alpha occ. eigenvalues -- -10.22082 -10.22057 -10.21292 -10.21079 -10.19888 Alpha occ. eigenvalues -- -10.19724 -10.19186 -10.18486 -10.18381 -10.18292 Alpha occ. eigenvalues -- -10.18228 -10.18032 -10.17882 -10.17762 -10.17653 Alpha occ. eigenvalues -- -10.17437 -10.17149 -10.16191 -7.93548 -7.93366 Alpha occ. eigenvalues -- -5.90057 -5.89886 -5.89708 -5.89525 -5.88994 Alpha occ. eigenvalues -- -5.88798 -1.02629 -0.86815 -0.86140 -0.82997 Alpha occ. eigenvalues -- -0.78579 -0.77522 -0.75913 -0.75301 -0.73825 Alpha occ. eigenvalues -- -0.73109 -0.70186 -0.67449 -0.67223 -0.65501 Alpha occ. eigenvalues -- -0.64524 -0.61706 -0.59804 -0.58839 -0.58236 Alpha occ. eigenvalues -- -0.55326 -0.52590 -0.50798 -0.49593 -0.48525 Alpha occ. eigenvalues -- -0.48153 -0.47568 -0.47345 -0.45712 -0.45609 Alpha occ. eigenvalues -- -0.44113 -0.44012 -0.43105 -0.42461 -0.41682 Alpha occ. eigenvalues -- -0.41464 -0.40020 -0.39929 -0.39760 -0.39425 Alpha occ. eigenvalues -- -0.39075 -0.38152 -0.37915 -0.37164 -0.36827 Alpha occ. eigenvalues -- -0.36627 -0.36354 -0.35526 -0.35027 -0.34408 Alpha occ. eigenvalues -- -0.33726 -0.33311 -0.33078 -0.32570 -0.31870 Alpha occ. eigenvalues -- -0.31763 -0.31030 -0.30476 -0.29943 -0.29273 Alpha occ. eigenvalues -- -0.29095 -0.23964 -0.23271 -0.22616 -0.21873 Alpha virt. eigenvalues -- -0.02453 0.00300 0.01457 0.04135 0.06300 Alpha virt. eigenvalues -- 0.06989 0.07278 0.08862 0.10245 0.10909 Alpha virt. eigenvalues -- 0.11076 0.11539 0.12153 0.12864 0.13616 Alpha virt. eigenvalues -- 0.13963 0.14156 0.14518 0.14879 0.15100 Alpha virt. eigenvalues -- 0.15686 0.16015 0.16479 0.17434 0.17615 Alpha virt. eigenvalues -- 0.18242 0.18329 0.18517 0.18892 0.18935 Alpha virt. eigenvalues -- 0.19320 0.19992 0.20210 0.21279 0.21478 Alpha virt. eigenvalues -- 0.21847 0.22196 0.22669 0.23343 0.23823 Alpha virt. eigenvalues -- 0.24063 0.24353 0.24967 0.25082 0.26238 Alpha virt. eigenvalues -- 0.26365 0.27335 0.27855 0.28323 0.29297 Alpha virt. eigenvalues -- 0.30865 0.31927 0.32939 0.33282 0.35386 Alpha virt. eigenvalues -- 0.36515 0.37020 0.37656 0.38526 0.39676 Alpha virt. eigenvalues -- 0.41166 0.42364 0.42612 0.43861 0.46074 Alpha virt. eigenvalues -- 0.46495 0.47524 0.48711 0.49382 0.50245 Alpha virt. eigenvalues -- 0.51710 0.51867 0.52433 0.54110 0.54455 Alpha virt. eigenvalues -- 0.55786 0.55958 0.56685 0.57469 0.57975 Alpha virt. eigenvalues -- 0.58664 0.59152 0.59811 0.61183 0.62094 Alpha virt. eigenvalues -- 0.62451 0.62760 0.63410 0.64563 0.65275 Alpha virt. eigenvalues -- 0.65703 0.66448 0.67426 0.67790 0.68238 Alpha virt. eigenvalues -- 0.68521 0.69340 0.70522 0.71254 0.71321 Alpha virt. eigenvalues -- 0.72965 0.73309 0.73947 0.74130 0.76191 Alpha virt. eigenvalues -- 0.77136 0.77302 0.79396 0.79504 0.80185 Alpha virt. eigenvalues -- 0.80891 0.81431 0.82601 0.83219 0.83670 Alpha virt. eigenvalues -- 0.83727 0.84248 0.84763 0.84995 0.85667 Alpha virt. eigenvalues -- 0.86147 0.86378 0.86595 0.86921 0.87428 Alpha virt. eigenvalues -- 0.87863 0.88092 0.88725 0.89585 0.89927 Alpha virt. eigenvalues -- 0.90117 0.90835 0.91325 0.91717 0.91979 Alpha virt. eigenvalues -- 0.92135 0.92936 0.93419 0.94053 0.94628 Alpha virt. eigenvalues -- 0.95641 0.96159 0.96719 0.97236 0.97870 Alpha virt. eigenvalues -- 0.98002 0.98383 0.99179 0.99855 1.00036 Alpha virt. eigenvalues -- 1.01018 1.01290 1.02517 1.03108 1.04612 Alpha virt. eigenvalues -- 1.05423 1.06085 1.07029 1.07449 1.07849 Alpha virt. eigenvalues -- 1.10616 1.11598 1.12960 1.14404 1.15705 Alpha virt. eigenvalues -- 1.17591 1.18747 1.21158 1.21835 1.23625 Alpha virt. eigenvalues -- 1.26546 1.27184 1.28029 1.28952 1.31890 Alpha virt. eigenvalues -- 1.32795 1.35140 1.37099 1.39292 1.41572 Alpha virt. eigenvalues -- 1.42873 1.43721 1.44954 1.46834 1.46933 Alpha virt. eigenvalues -- 1.48893 1.50427 1.51373 1.51760 1.53442 Alpha virt. eigenvalues -- 1.53896 1.54782 1.56568 1.57581 1.61108 Alpha virt. eigenvalues -- 1.62142 1.63505 1.63907 1.64779 1.67404 Alpha virt. eigenvalues -- 1.68411 1.69875 1.70315 1.70744 1.72146 Alpha virt. eigenvalues -- 1.73568 1.74060 1.75355 1.76591 1.77248 Alpha virt. eigenvalues -- 1.78409 1.79039 1.80639 1.80970 1.81655 Alpha virt. eigenvalues -- 1.82140 1.83654 1.84670 1.85341 1.85912 Alpha virt. eigenvalues -- 1.86434 1.87543 1.87878 1.88810 1.89214 Alpha virt. eigenvalues -- 1.90182 1.91204 1.92113 1.93144 1.93652 Alpha virt. eigenvalues -- 1.94159 1.94991 1.95568 1.97311 1.97420 Alpha virt. eigenvalues -- 1.99474 1.99579 2.00636 2.00987 2.02108 Alpha virt. eigenvalues -- 2.03555 2.05002 2.05242 2.05692 2.06248 Alpha virt. eigenvalues -- 2.07031 2.07740 2.08358 2.08782 2.09271 Alpha virt. eigenvalues -- 2.10439 2.10565 2.11339 2.12383 2.13287 Alpha virt. eigenvalues -- 2.13633 2.14464 2.15774 2.16336 2.17316 Alpha virt. eigenvalues -- 2.17557 2.18936 2.19750 2.20687 2.21652 Alpha virt. eigenvalues -- 2.22997 2.24113 2.25037 2.25498 2.25700 Alpha virt. eigenvalues -- 2.26588 2.27865 2.29236 2.29837 2.30100 Alpha virt. eigenvalues -- 2.30747 2.31619 2.33126 2.34616 2.34847 Alpha virt. eigenvalues -- 2.36148 2.36818 2.37374 2.38920 2.39780 Alpha virt. eigenvalues -- 2.39869 2.41030 2.41781 2.42185 2.43240 Alpha virt. eigenvalues -- 2.45717 2.46460 2.47176 2.48067 2.49180 Alpha virt. eigenvalues -- 2.49862 2.50830 2.51087 2.51528 2.52118 Alpha virt. eigenvalues -- 2.53973 2.54693 2.56115 2.56995 2.58146 Alpha virt. eigenvalues -- 2.59187 2.59727 2.60517 2.61407 2.63462 Alpha virt. eigenvalues -- 2.64830 2.65144 2.66466 2.67603 2.68101 Alpha virt. eigenvalues -- 2.68625 2.69489 2.70410 2.71875 2.72905 Alpha virt. eigenvalues -- 2.73875 2.74179 2.75175 2.75957 2.76469 Alpha virt. eigenvalues -- 2.76994 2.78057 2.79528 2.80180 2.80509 Alpha virt. eigenvalues -- 2.81632 2.82340 2.83686 2.84541 2.84962 Alpha virt. eigenvalues -- 2.85887 2.86373 2.87178 2.87571 2.88277 Alpha virt. eigenvalues -- 2.89052 2.89623 2.91422 2.92248 2.93743 Alpha virt. eigenvalues -- 2.94796 2.96175 2.96983 2.99348 3.01709 Alpha virt. eigenvalues -- 3.03156 3.05083 3.06992 3.08361 3.13051 Alpha virt. eigenvalues -- 3.20577 3.22421 3.23433 3.25085 3.25530 Alpha virt. eigenvalues -- 3.28012 3.30490 3.32533 3.33709 3.34481 Alpha virt. eigenvalues -- 3.36583 3.39057 3.39979 3.42855 3.43137 Alpha virt. eigenvalues -- 3.43574 3.44659 3.44900 3.46435 3.46844 Alpha virt. eigenvalues -- 3.47078 3.48835 3.49842 3.50358 3.51186 Alpha virt. eigenvalues -- 3.54972 3.55206 3.56422 3.56964 3.58820 Alpha virt. eigenvalues -- 3.94043 4.01855 4.12808 4.19527 4.26056 Alpha virt. eigenvalues -- 4.36130 4.37049 4.39717 4.43502 4.48824 Alpha virt. eigenvalues -- 4.51400 4.55488 4.56438 4.58530 4.62500 Alpha virt. eigenvalues -- 4.66842 4.70461 4.73712 4.75877 4.80210 Alpha virt. eigenvalues -- 4.87161 4.89756 4.96754 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.202913 2 C -0.228089 3 C -0.049756 4 C 0.113293 5 C 0.006752 6 C -0.254945 7 C 0.444523 8 O -0.509528 9 C -0.166187 10 H 0.093722 11 C -0.220911 12 C -0.036791 13 C -0.004894 14 C -0.300549 15 C -0.160841 16 C -0.206194 17 C -0.191173 18 C -0.328832 19 H 0.121134 20 S 0.081943 21 C -0.335971 22 C -0.330641 23 S 0.084925 24 C -0.315244 25 C -0.340484 26 H 0.099161 27 H 0.099742 28 H 0.106721 29 H 0.112504 30 H 0.092547 31 H 0.123027 32 H 0.115907 33 H 0.103426 34 H 0.126259 35 H 0.119737 36 H 0.118871 37 H 0.104927 38 H 0.105300 39 H 0.101703 40 H 0.103841 41 H 0.108786 42 H 0.115629 43 H 0.125373 44 H 0.156233 45 H 0.153562 46 H 0.153793 47 H 0.154682 48 H 0.101565 49 H 0.100970 50 H 0.108490 51 H 0.131778 52 H 0.096238 53 H 0.096878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004009 2 C -0.008864 3 C 0.042791 4 C 0.113293 5 C 0.006752 6 C -0.016011 7 C 0.444523 8 O -0.509528 9 C -0.072464 11 C 0.008774 12 C 0.084343 13 C -0.004894 14 C -0.300549 15 C 0.077767 16 C 0.004033 17 C 0.014371 18 C 0.020955 20 S 0.081943 21 C -0.026177 22 C -0.022167 23 S 0.084925 24 C -0.004218 25 C -0.015591 Electronic spatial extent (au): = 8401.5449 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6359 Y= -0.1246 Z= 3.2573 Tot= 3.3211 Quadrupole moment (field-independent basis, Debye-Ang): XX= -135.3459 YY= -156.5622 ZZ= -159.4702 XY= 4.7857 XZ= 7.2794 YZ= 8.8904 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 15.1135 YY= -6.1028 ZZ= -9.0108 XY= 4.7857 XZ= 7.2794 YZ= 8.8904 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -83.0256 YYY= 15.2331 ZZZ= 12.5456 XYY= 1.2045 XXY= -24.7584 XXZ= -13.3210 XZZ= -8.7763 YZZ= -8.9299 YYZ= 3.1407 XYZ= -11.6685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7399.9138 YYYY= -1835.7440 ZZZZ= -1492.2112 XXXY= 200.1624 XXXZ= 135.2262 YYYX= 49.7769 YYYZ= 13.4707 ZZZX= 17.8537 ZZZY= 30.3837 XXYY= -1640.1110 XXZZ= -1599.4707 YYZZ= -558.1902 XXYZ= 48.8987 YYXZ= 24.0969 ZZXY= -16.3970 N-N= 2.520309273979D+03 E-N=-8.915536686697D+03 KE= 1.640933940316D+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 -0.001988929 0.013881742 -0.004273724 2 6 -0.004632510 -0.003639259 -0.001821737 3 6 0.002933955 0.015378438 -0.011659174 4 6 0.003780543 -0.018423226 0.008595316 5 6 -0.005631305 0.000569070 0.002656613 6 6 0.009633880 0.002065947 0.017783371 7 6 -0.013432413 -0.009358515 0.018990945 8 8 0.002024183 0.007400496 -0.024394437 9 6 0.011826402 0.008038362 -0.002783260 10 1 -0.000301925 0.003075272 -0.000755836 11 6 -0.008040377 -0.002464901 -0.001216485 12 6 -0.004446440 0.002708367 0.010003708 13 6 0.004355511 -0.010089449 0.000409581 14 6 0.008294171 0.000465931 -0.003319380 15 6 0.007690465 0.009185731 -0.010900445 16 6 -0.003838207 0.000613521 -0.004500152 17 6 0.000420635 0.011488280 -0.003540430 18 6 0.003484988 -0.006676408 0.006807115 19 1 0.004253078 0.002297647 -0.004700707 20 16 0.006402822 0.002546553 0.014909237 21 6 0.003629231 -0.007238242 -0.005444681 22 6 -0.005748533 -0.008356656 0.004168173 23 16 -0.011423704 0.004516188 -0.004638435 24 6 0.000153145 0.007880578 -0.003750287 25 6 -0.000591463 -0.008240211 0.002729884 26 1 0.002461351 -0.000179698 0.001734105 27 1 0.001438836 -0.000849452 0.001720188 28 1 -0.001787202 -0.004669054 0.001114861 29 1 -0.000685090 -0.001421315 -0.001200895 30 1 0.003006974 -0.002470673 0.002919791 31 1 -0.002007242 -0.005704998 -0.000432847 32 1 -0.006150187 0.001001482 -0.004103663 33 1 0.000352437 0.000033459 -0.000147813 34 1 0.007484871 -0.003639019 -0.005589564 35 1 -0.001909373 -0.000960706 0.005509581 36 1 -0.003147287 -0.001678669 0.006407588 37 1 -0.001072357 -0.000868797 0.000327904 38 1 -0.001492569 -0.000968116 -0.000130982 39 1 -0.003971235 0.002927293 0.002248914 40 1 -0.000379412 -0.001864497 0.003372494 41 1 -0.002796303 0.000364057 -0.001327494 42 1 -0.003100688 -0.000798760 -0.002736762 43 1 -0.001794012 0.001959676 -0.001540466 44 1 0.002009549 0.001700529 0.003103614 45 1 -0.002877260 -0.000746605 -0.000295490 46 1 0.003043000 -0.001330368 -0.000099818 47 1 -0.001640693 0.002812136 -0.002956339 48 1 0.001390604 -0.000564463 -0.000529633 49 1 -0.000080646 -0.000387151 0.000402719 50 1 0.003354929 -0.001160934 0.000403596 51 1 0.004580031 -0.001287263 -0.003919798 52 1 -0.001057657 0.001870138 -0.000999315 53 1 -0.001980575 0.001256514 -0.002609251 ------------------------------------------------------------------- Cartesian Forces: Max 0.024394437 RMS 0.005819138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025290136 RMS 0.003279682 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 0.00250 0.00259 0.00291 Eigenvalues --- 0.00312 0.00344 0.00412 0.00483 0.00645 Eigenvalues --- 0.00943 0.00968 0.01266 0.01414 0.01632 Eigenvalues --- 0.01762 0.02011 0.02335 0.02659 0.03088 Eigenvalues --- 0.03200 0.03348 0.03598 0.03732 0.03919 Eigenvalues --- 0.04163 0.04205 0.04242 0.04294 0.04536 Eigenvalues --- 0.04644 0.04757 0.04788 0.04989 0.04996 Eigenvalues --- 0.05040 0.05049 0.05053 0.05075 0.05380 Eigenvalues --- 0.05396 0.05428 0.05438 0.05465 0.05498 Eigenvalues --- 0.05617 0.05875 0.05969 0.06125 0.06264 Eigenvalues --- 0.06460 0.07031 0.07137 0.07293 0.07465 Eigenvalues --- 0.07709 0.07914 0.08423 0.08470 0.08543 Eigenvalues --- 0.08598 0.08831 0.09558 0.09664 0.09766 Eigenvalues --- 0.09827 0.10199 0.10748 0.10828 0.10973 Eigenvalues --- 0.10978 0.11422 0.11635 0.11874 0.12366 Eigenvalues --- 0.12631 0.13729 0.14846 0.15366 0.15803 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17816 Eigenvalues --- 0.18223 0.18747 0.19812 0.20113 0.20619 Eigenvalues --- 0.20687 0.21314 0.21602 0.23271 0.23618 Eigenvalues --- 0.24307 0.24723 0.24986 0.25030 0.25542 Eigenvalues --- 0.25565 0.25929 0.26264 0.26421 0.26519 Eigenvalues --- 0.27301 0.27496 0.27522 0.27765 0.28134 Eigenvalues --- 0.28888 0.28993 0.29214 0.29966 0.30140 Eigenvalues --- 0.31769 0.33562 0.33568 0.33820 0.33847 Eigenvalues --- 0.33855 0.33872 0.33982 0.33995 0.34024 Eigenvalues --- 0.34031 0.34040 0.34069 0.34084 0.34088 Eigenvalues --- 0.34144 0.34166 0.34168 0.34179 0.34183 Eigenvalues --- 0.34190 0.34333 0.34352 0.34422 0.34425 Eigenvalues --- 0.34561 0.34794 0.34850 0.34954 0.35473 Eigenvalues --- 0.35495 0.54090 0.86642 RFO step: Lambda=-2.31610424D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09223905 RMS(Int)= 0.00170649 Iteration 2 RMS(Cart)= 0.00374580 RMS(Int)= 0.00047164 Iteration 3 RMS(Cart)= 0.00000566 RMS(Int)= 0.00047163 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89068 0.01561 0.00000 0.05311 0.05271 2.94339 R2 2.91814 0.00302 0.00000 0.01519 0.01532 2.93346 R3 2.07339 -0.00171 0.00000 -0.00472 -0.00472 2.06867 R4 2.06623 -0.00009 0.00000 -0.00024 -0.00024 2.06598 R5 2.86330 0.00261 0.00000 0.00521 0.00486 2.86817 R6 2.05750 0.00110 0.00000 0.00296 0.00296 2.06046 R7 2.07029 0.00062 0.00000 0.00171 0.00171 2.07200 R8 2.94958 -0.00015 0.00000 0.00089 0.00075 2.95034 R9 2.96698 -0.00379 0.00000 -0.01055 -0.01040 2.95658 R10 2.07546 -0.00079 0.00000 -0.00218 -0.00218 2.07328 R11 2.88065 0.00067 0.00000 0.00454 0.00514 2.88579 R12 2.53992 -0.00597 0.00000 -0.00857 -0.00903 2.53089 R13 2.93254 -0.00053 0.00000 -0.00178 -0.00178 2.93077 R14 2.90237 -0.00283 0.00000 -0.00907 -0.00907 2.89331 R15 2.91871 -0.00004 0.00000 -0.00398 -0.00367 2.91504 R16 2.08066 -0.00317 0.00000 -0.00883 -0.00883 2.07183 R17 2.07023 -0.00048 0.00000 -0.00132 -0.00132 2.06891 R18 2.34520 -0.02529 0.00000 -0.02843 -0.02843 2.31677 R19 2.95040 -0.00282 0.00000 -0.01351 -0.01424 2.93616 R20 2.06011 -0.00172 0.00000 -0.00463 -0.00463 2.05548 R21 2.83429 0.00020 0.00000 0.00329 0.00385 2.83814 R22 2.98247 -0.00870 0.00000 -0.03595 -0.03596 2.94650 R23 2.06393 0.00006 0.00000 0.00018 0.00018 2.06411 R24 2.07360 -0.00213 0.00000 -0.00586 -0.00586 2.06773 R25 3.03242 -0.01162 0.00000 -0.05928 -0.05927 2.97315 R26 3.01302 -0.00607 0.00000 -0.02437 -0.02447 2.98855 R27 2.08076 -0.00490 0.00000 -0.01367 -0.01367 2.06709 R28 2.91054 0.00431 0.00000 0.01144 0.01161 2.92215 R29 2.95727 -0.00207 0.00000 -0.00722 -0.00722 2.95006 R30 2.93090 0.00308 0.00000 0.01421 0.01421 2.94511 R31 3.52331 0.00816 0.00000 0.02899 0.02930 3.55262 R32 3.54785 0.00878 0.00000 0.03484 0.03513 3.58297 R33 2.87850 0.00397 0.00000 0.01509 0.01499 2.89350 R34 2.07088 -0.00111 0.00000 -0.00305 -0.00305 2.06783 R35 2.07589 -0.00418 0.00000 -0.01156 -0.01156 2.06433 R36 2.89341 0.00505 0.00000 0.01838 0.01867 2.91208 R37 2.07278 -0.00109 0.00000 -0.00299 -0.00299 2.06979 R38 2.07047 0.00143 0.00000 0.00393 0.00393 2.07441 R39 2.04913 0.00458 0.00000 0.01211 0.01211 2.06125 R40 2.07635 -0.00146 0.00000 -0.00404 -0.00404 2.07231 R41 2.07575 -0.00162 0.00000 -0.00449 -0.00449 2.07126 R42 2.05918 0.00090 0.00000 0.00242 0.00242 2.06161 R43 2.07183 -0.00240 0.00000 -0.00658 -0.00658 2.06524 R44 3.40934 0.00889 0.00000 0.03270 0.03249 3.44183 R45 2.85127 0.00630 0.00000 0.02116 0.02091 2.87217 R46 2.06740 0.00050 0.00000 0.00135 0.00135 2.06875 R47 2.07011 -0.00083 0.00000 -0.00228 -0.00228 2.06783 R48 3.41574 0.00795 0.00000 0.03208 0.03187 3.44760 R49 2.07052 -0.00111 0.00000 -0.00305 -0.00305 2.06747 R50 2.06772 0.00057 0.00000 0.00155 0.00155 2.06927 R51 2.06619 -0.00012 0.00000 -0.00033 -0.00033 2.06587 R52 2.07189 -0.00010 0.00000 -0.00027 -0.00027 2.07161 R53 2.07289 -0.00191 0.00000 -0.00525 -0.00525 2.06764 R54 2.04878 0.00367 0.00000 0.00970 0.00970 2.05848 R55 2.07263 -0.00033 0.00000 -0.00091 -0.00091 2.07172 R56 2.07213 -0.00079 0.00000 -0.00218 -0.00218 2.06996 A1 1.83318 -0.00400 0.00000 -0.01019 -0.01003 1.82315 A2 1.91588 0.00386 0.00000 0.02603 0.02619 1.94207 A3 1.97200 0.00060 0.00000 -0.00043 -0.00099 1.97101 A4 1.92670 -0.00028 0.00000 -0.00597 -0.00610 1.92059 A5 1.97818 0.00039 0.00000 -0.01409 -0.01409 1.96409 A6 1.83915 -0.00032 0.00000 0.00599 0.00586 1.84502 A7 1.79735 0.00117 0.00000 0.00465 0.00449 1.80183 A8 1.93885 0.00324 0.00000 0.02546 0.02542 1.96427 A9 1.93258 0.00009 0.00000 0.01083 0.01090 1.94348 A10 2.00428 -0.00424 0.00000 -0.03460 -0.03469 1.96959 A11 1.92647 0.00064 0.00000 0.00396 0.00402 1.93048 A12 1.86517 -0.00074 0.00000 -0.00840 -0.00882 1.85635 A13 1.79357 0.00071 0.00000 -0.00775 -0.00767 1.78590 A14 1.93081 0.00424 0.00000 0.02455 0.02416 1.95498 A15 1.88602 0.00091 0.00000 0.03699 0.03649 1.92251 A16 2.06253 -0.00810 0.00000 -0.05431 -0.05475 2.00778 A17 1.92058 0.00244 0.00000 0.01300 0.01296 1.93354 A18 1.86449 0.00049 0.00000 -0.00396 -0.00479 1.85970 A19 1.87996 -0.00265 0.00000 -0.01640 -0.01631 1.86365 A20 2.19650 0.00106 0.00000 0.00712 0.00634 2.20284 A21 2.14971 0.00182 0.00000 0.01298 0.01356 2.16327 A22 1.65772 0.00428 0.00000 0.01889 0.01851 1.67623 A23 1.96537 -0.00535 0.00000 -0.03472 -0.03439 1.93098 A24 1.98625 -0.00069 0.00000 -0.00228 -0.00222 1.98403 A25 1.93076 0.00185 0.00000 0.02532 0.02579 1.95655 A26 2.09605 -0.00702 0.00000 -0.04866 -0.04855 2.04751 A27 1.83000 0.00589 0.00000 0.03515 0.03523 1.86523 A28 2.13934 -0.00029 0.00000 -0.01241 -0.01358 2.12576 A29 1.84396 0.00389 0.00000 0.04118 0.04243 1.88640 A30 1.93219 -0.00589 0.00000 -0.05098 -0.05213 1.88007 A31 1.81024 -0.00253 0.00000 -0.00329 -0.00397 1.80627 A32 1.89949 0.00302 0.00000 0.00347 0.00272 1.90221 A33 1.80415 0.00281 0.00000 0.03901 0.03969 1.84384 A34 2.06657 0.00363 0.00000 0.01235 0.01055 2.07712 A35 2.15525 -0.00028 0.00000 -0.00809 -0.00866 2.14659 A36 2.05280 -0.00377 0.00000 -0.01519 -0.01625 2.03655 A37 2.08870 -0.00378 0.00000 -0.02117 -0.02157 2.06713 A38 2.18031 0.00205 0.00000 0.01538 0.01555 2.19586 A39 1.99498 0.00206 0.00000 0.01155 0.01127 2.00625 A40 2.00448 -0.00681 0.00000 -0.04760 -0.04897 1.95551 A41 1.93672 0.00075 0.00000 0.00251 0.00249 1.93921 A42 1.82989 0.01014 0.00000 0.08203 0.08158 1.91148 A43 1.92941 0.00288 0.00000 0.00212 0.00196 1.93137 A44 1.90208 -0.00562 0.00000 -0.03220 -0.03060 1.87147 A45 1.85212 -0.00081 0.00000 -0.00061 -0.00166 1.85046 A46 2.00525 0.00136 0.00000 -0.01571 -0.01594 1.98931 A47 1.94885 -0.00197 0.00000 0.01128 0.01263 1.96148 A48 1.80616 0.00364 0.00000 0.04366 0.04291 1.84907 A49 1.95387 0.00098 0.00000 -0.00758 -0.00885 1.94503 A50 1.85446 -0.00266 0.00000 -0.01753 -0.01668 1.83778 A51 1.88232 -0.00140 0.00000 -0.01183 -0.01244 1.86988 A52 1.94503 0.00108 0.00000 -0.01631 -0.01645 1.92859 A53 2.02399 -0.00481 0.00000 -0.01821 -0.01915 2.00484 A54 1.74239 0.00178 0.00000 0.02035 0.02075 1.76314 A55 1.94157 0.00358 0.00000 0.00883 0.00896 1.95053 A56 1.93306 -0.00708 0.00000 -0.03522 -0.03551 1.89755 A57 1.86539 0.00489 0.00000 0.04210 0.04245 1.90785 A58 1.97415 -0.00219 0.00000 -0.02196 -0.02197 1.95218 A59 1.91196 -0.00438 0.00000 -0.03009 -0.02975 1.88221 A60 2.00516 -0.00150 0.00000 -0.02029 -0.02024 1.98493 A61 1.87904 0.00538 0.00000 0.04721 0.04651 1.92555 A62 1.83878 0.00192 0.00000 0.02486 0.02449 1.86327 A63 1.84630 0.00167 0.00000 0.00818 0.00705 1.85335 A64 1.96067 0.00199 0.00000 0.00184 0.00177 1.96244 A65 1.95423 -0.00316 0.00000 -0.02366 -0.02380 1.93042 A66 1.95504 -0.00442 0.00000 -0.03881 -0.03865 1.91639 A67 1.87677 0.00142 0.00000 0.01722 0.01706 1.89383 A68 1.89930 0.00195 0.00000 0.02193 0.02189 1.92119 A69 1.81012 0.00252 0.00000 0.02605 0.02512 1.83524 A70 1.97462 -0.00462 0.00000 -0.02262 -0.02274 1.95188 A71 1.91109 0.00051 0.00000 0.00090 0.00090 1.91199 A72 1.91182 0.00137 0.00000 0.00194 0.00208 1.91390 A73 1.89961 0.00167 0.00000 0.00522 0.00529 1.90490 A74 1.91771 0.00207 0.00000 0.01471 0.01457 1.93228 A75 1.84441 -0.00073 0.00000 0.00150 0.00141 1.84581 A76 2.01059 -0.00352 0.00000 -0.02948 -0.02990 1.98070 A77 1.95314 -0.00134 0.00000 -0.00704 -0.00667 1.94647 A78 1.91289 -0.00044 0.00000 -0.01344 -0.01328 1.89960 A79 1.86945 0.00343 0.00000 0.02510 0.02475 1.89420 A80 1.88991 0.00191 0.00000 0.01563 0.01546 1.90537 A81 1.81684 0.00051 0.00000 0.01486 0.01442 1.83127 A82 1.93202 -0.00230 0.00000 -0.01183 -0.01193 1.92009 A83 1.98929 -0.00470 0.00000 -0.02700 -0.02716 1.96213 A84 1.94543 -0.00100 0.00000 -0.00483 -0.00489 1.94054 A85 1.84746 0.00356 0.00000 0.01826 0.01807 1.86553 A86 1.86148 0.00216 0.00000 0.01447 0.01447 1.87595 A87 1.88113 0.00300 0.00000 0.01507 0.01496 1.89610 A88 1.70610 -0.00186 0.00000 -0.01147 -0.01089 1.69521 A89 1.85949 0.00037 0.00000 0.00439 0.00411 1.86360 A90 1.91650 -0.00215 0.00000 -0.02300 -0.02280 1.89370 A91 1.91479 0.00134 0.00000 0.01290 0.01295 1.92775 A92 1.93628 0.00144 0.00000 0.01256 0.01255 1.94883 A93 1.95525 -0.00199 0.00000 -0.01652 -0.01633 1.93891 A94 1.88168 0.00094 0.00000 0.00908 0.00912 1.89080 A95 1.87818 0.00100 0.00000 0.00340 0.00316 1.88134 A96 1.95249 -0.00386 0.00000 -0.02115 -0.02098 1.93151 A97 1.93565 0.00286 0.00000 0.01632 0.01635 1.95200 A98 1.90761 0.00148 0.00000 0.01423 0.01427 1.92188 A99 1.91155 -0.00268 0.00000 -0.02400 -0.02380 1.88775 A100 1.87822 0.00115 0.00000 0.01071 0.01080 1.88902 A101 1.72041 -0.00123 0.00000 -0.00512 -0.00456 1.71585 A102 1.99720 -0.00128 0.00000 -0.00560 -0.00564 1.99156 A103 1.92949 0.00076 0.00000 0.00469 0.00469 1.93418 A104 1.92981 -0.00386 0.00000 -0.02299 -0.02305 1.90676 A105 1.86541 0.00082 0.00000 0.00788 0.00789 1.87330 A106 1.85556 0.00277 0.00000 0.01432 0.01423 1.86978 A107 1.88104 0.00112 0.00000 0.00335 0.00333 1.88437 A108 2.00637 -0.00523 0.00000 -0.02684 -0.02699 1.97938 A109 1.93354 -0.00026 0.00000 0.00051 0.00053 1.93406 A110 1.92716 -0.00320 0.00000 -0.02109 -0.02133 1.90583 A111 1.85428 0.00405 0.00000 0.02843 0.02851 1.88279 A112 1.85999 0.00417 0.00000 0.01955 0.01917 1.87916 A113 1.87614 0.00121 0.00000 0.00321 0.00315 1.87929 D1 0.08906 -0.00119 0.00000 -0.00881 -0.00913 0.07993 D2 -2.06516 0.00144 0.00000 0.01620 0.01620 -2.04896 D3 2.14837 0.00023 0.00000 0.00337 0.00324 2.15161 D4 -1.98231 -0.00059 0.00000 -0.00920 -0.00942 -1.99173 D5 2.14667 0.00205 0.00000 0.01580 0.01591 2.16258 D6 0.07701 0.00084 0.00000 0.00298 0.00295 0.07996 D7 2.25372 -0.00311 0.00000 -0.03369 -0.03398 2.21974 D8 0.09950 -0.00048 0.00000 -0.00868 -0.00864 0.09086 D9 -1.97016 -0.00169 0.00000 -0.02151 -0.02160 -1.99176 D10 -0.60486 0.00150 0.00000 0.00604 0.00610 -0.59876 D11 1.61264 -0.00544 0.00000 -0.05072 -0.05154 1.56110 D12 -2.63511 -0.00197 0.00000 -0.02029 -0.02042 -2.65553 D13 1.45921 0.00365 0.00000 0.02797 0.02822 1.48744 D14 -2.60648 -0.00329 0.00000 -0.02879 -0.02941 -2.63589 D15 -0.57104 0.00018 0.00000 0.00164 0.00171 -0.56934 D16 -2.76559 0.00331 0.00000 0.02232 0.02250 -2.74309 D17 -0.54809 -0.00363 0.00000 -0.03444 -0.03513 -0.58323 D18 1.48734 -0.00016 0.00000 -0.00401 -0.00402 1.48332 D19 0.48039 -0.00009 0.00000 0.00777 0.00801 0.48840 D20 -2.31121 -0.00104 0.00000 -0.00510 -0.00479 -2.31600 D21 2.59051 0.00236 0.00000 0.02334 0.02319 2.61370 D22 -0.20109 0.00141 0.00000 0.01047 0.01039 -0.19070 D23 -1.58321 -0.00113 0.00000 -0.00918 -0.00908 -1.59229 D24 1.90837 -0.00208 0.00000 -0.02205 -0.02188 1.88649 D25 0.84499 0.00240 0.00000 0.01370 0.01368 0.85867 D26 -1.15847 -0.00027 0.00000 -0.01410 -0.01388 -1.17235 D27 3.04509 -0.00354 0.00000 -0.03291 -0.03298 3.01211 D28 -1.28571 0.00129 0.00000 0.02091 0.02030 -1.26541 D29 2.99401 -0.00137 0.00000 -0.00688 -0.00726 2.98675 D30 0.91438 -0.00464 0.00000 -0.02569 -0.02635 0.88803 D31 2.85034 0.00482 0.00000 0.05753 0.05723 2.90758 D32 0.84688 0.00216 0.00000 0.02973 0.02967 0.87655 D33 -1.23275 -0.00112 0.00000 0.01092 0.01057 -1.22217 D34 -1.56791 0.00311 0.00000 0.08105 0.07974 -1.48817 D35 2.65373 0.00334 0.00000 0.05770 0.05703 2.71076 D36 0.71184 0.00072 0.00000 0.01412 0.01428 0.72612 D37 0.49152 0.00171 0.00000 0.05185 0.04998 0.54151 D38 -1.57002 0.00194 0.00000 0.02850 0.02728 -1.54275 D39 2.77127 -0.00068 0.00000 -0.01508 -0.01548 2.75580 D40 2.66656 -0.00054 0.00000 0.02599 0.02501 2.69157 D41 0.60502 -0.00031 0.00000 0.00264 0.00230 0.60732 D42 -1.33687 -0.00292 0.00000 -0.04094 -0.04045 -1.37732 D43 -0.82390 -0.00103 0.00000 -0.01506 -0.01542 -0.83932 D44 1.20817 -0.00444 0.00000 -0.03750 -0.03718 1.17099 D45 -2.94011 -0.00012 0.00000 -0.00396 -0.00420 -2.94430 D46 1.97923 -0.00026 0.00000 -0.00383 -0.00456 1.97467 D47 -2.27187 -0.00368 0.00000 -0.02626 -0.02633 -2.29820 D48 -0.13697 0.00065 0.00000 0.00727 0.00666 -0.13031 D49 3.01899 -0.00089 0.00000 -0.02141 -0.02170 2.99729 D50 0.09903 -0.00295 0.00000 -0.05540 -0.05502 0.04401 D51 0.27827 -0.00113 0.00000 -0.03053 -0.03079 0.24748 D52 -2.64170 -0.00319 0.00000 -0.06452 -0.06411 -2.70581 D53 0.99364 0.00145 0.00000 0.01015 0.00997 1.00361 D54 -1.11341 0.00071 0.00000 0.00029 0.00013 -1.11328 D55 3.08809 0.00130 0.00000 0.00783 0.00769 3.09578 D56 -0.83728 -0.00195 0.00000 -0.00846 -0.00778 -0.84506 D57 -2.94434 -0.00270 0.00000 -0.01833 -0.01761 -2.96195 D58 1.25717 -0.00211 0.00000 -0.01078 -0.01006 1.24711 D59 -3.12106 0.00140 0.00000 0.01040 0.00983 -3.11123 D60 1.05507 0.00065 0.00000 0.00053 -0.00001 1.05506 D61 -1.02661 0.00124 0.00000 0.00808 0.00755 -1.01906 D62 -1.04043 -0.00013 0.00000 0.01681 0.01677 -1.02367 D63 3.14070 -0.00152 0.00000 -0.00178 -0.00167 3.13903 D64 1.06424 -0.00080 0.00000 0.00740 0.00756 1.07180 D65 0.90436 0.00018 0.00000 0.00640 0.00652 0.91087 D66 -1.19769 -0.00120 0.00000 -0.01219 -0.01192 -1.20961 D67 3.00903 -0.00049 0.00000 -0.00301 -0.00269 3.00634 D68 3.08761 0.00284 0.00000 0.03690 0.03647 3.12407 D69 0.98556 0.00145 0.00000 0.01831 0.01803 1.00359 D70 -1.09090 0.00217 0.00000 0.02749 0.02726 -1.06365 D71 -1.55068 -0.00510 0.00000 -0.11746 -0.11865 -1.66933 D72 1.73469 -0.00135 0.00000 -0.02512 -0.02624 1.70845 D73 0.52709 -0.00224 0.00000 -0.07277 -0.07372 0.45337 D74 -2.47073 0.00150 0.00000 0.01956 0.01869 -2.45204 D75 2.43924 0.00092 0.00000 -0.02913 -0.02977 2.40947 D76 -0.55858 0.00467 0.00000 0.06321 0.06264 -0.49594 D77 -2.30392 -0.00709 0.00000 -0.12728 -0.12727 -2.43119 D78 -0.05895 -0.00526 0.00000 -0.14620 -0.14604 -0.20498 D79 1.93668 -0.00035 0.00000 -0.09129 -0.09104 1.84564 D80 0.98040 -0.00394 0.00000 -0.03773 -0.03891 0.94149 D81 -3.05782 -0.00211 0.00000 -0.05666 -0.05767 -3.11549 D82 -1.06219 0.00280 0.00000 -0.00174 -0.00268 -1.06487 D83 1.77990 0.00181 0.00000 -0.00171 -0.00132 1.77858 D84 -0.42400 0.00277 0.00000 0.03203 0.03218 -0.39182 D85 -2.41631 -0.00210 0.00000 -0.01263 -0.01395 -2.43026 D86 -1.15056 0.00051 0.00000 -0.03034 -0.02990 -1.18045 D87 2.92872 0.00147 0.00000 0.00340 0.00361 2.93233 D88 0.93641 -0.00340 0.00000 -0.04125 -0.04252 0.89389 D89 -0.87938 0.00280 0.00000 0.03041 0.02958 -0.84980 D90 -3.12872 0.00203 0.00000 0.04468 0.04462 -3.08410 D91 1.13431 0.00254 0.00000 0.02905 0.02826 1.16257 D92 1.32828 0.00078 0.00000 -0.00284 -0.00333 1.32495 D93 -0.92105 0.00000 0.00000 0.01143 0.01171 -0.90934 D94 -2.94121 0.00052 0.00000 -0.00420 -0.00465 -2.94586 D95 -2.92577 -0.00187 0.00000 -0.02129 -0.02184 -2.94761 D96 1.10808 -0.00264 0.00000 -0.00702 -0.00680 1.10127 D97 -0.91208 -0.00213 0.00000 -0.02265 -0.02317 -0.93524 D98 1.01716 0.00285 0.00000 0.04466 0.04309 1.06026 D99 -1.27096 0.00545 0.00000 0.07609 0.07547 -1.19549 D100 2.94023 0.00163 0.00000 0.04062 0.04007 2.98030 D101 -3.01918 0.00216 0.00000 0.03970 0.03895 -2.98024 D102 0.97588 0.00477 0.00000 0.07114 0.07133 1.04720 D103 -1.09612 0.00095 0.00000 0.03566 0.03593 -1.06019 D104 -0.96848 -0.00062 0.00000 0.01075 0.00974 -0.95874 D105 3.02658 0.00199 0.00000 0.04218 0.04212 3.06870 D106 0.95458 -0.00183 0.00000 0.00670 0.00672 0.96130 D107 1.79550 -0.00219 0.00000 -0.05739 -0.05695 1.73855 D108 -2.39150 0.00015 0.00000 -0.03288 -0.03285 -2.42435 D109 -0.31670 -0.00187 0.00000 -0.05762 -0.05724 -0.37395 D110 -0.48070 -0.00320 0.00000 -0.03890 -0.03820 -0.51890 D111 1.61549 -0.00086 0.00000 -0.01439 -0.01411 1.60138 D112 -2.59290 -0.00289 0.00000 -0.03913 -0.03850 -2.63140 D113 -2.51464 0.00034 0.00000 -0.00611 -0.00597 -2.52061 D114 -0.41845 0.00268 0.00000 0.01840 0.01813 -0.40033 D115 1.65634 0.00065 0.00000 -0.00634 -0.00626 1.65008 D116 -2.69255 -0.00051 0.00000 -0.00186 -0.00123 -2.69379 D117 -0.55168 0.00029 0.00000 0.00336 0.00371 -0.54798 D118 1.45462 -0.00014 0.00000 0.00927 0.00946 1.46408 D119 -0.44589 0.00010 0.00000 -0.03299 -0.03285 -0.47874 D120 1.69498 0.00090 0.00000 -0.02777 -0.02791 1.66707 D121 -2.58190 0.00047 0.00000 -0.02186 -0.02216 -2.60406 D122 1.66627 -0.00335 0.00000 -0.04412 -0.04362 1.62265 D123 -2.47604 -0.00255 0.00000 -0.03890 -0.03868 -2.51472 D124 -0.46973 -0.00298 0.00000 -0.03298 -0.03293 -0.50267 D125 -0.86290 -0.00001 0.00000 -0.02858 -0.02890 -0.89180 D126 -2.94304 0.00026 0.00000 -0.02521 -0.02560 -2.96864 D127 1.20600 0.00055 0.00000 -0.02129 -0.02168 1.18432 D128 -2.91444 0.00063 0.00000 -0.00669 -0.00678 -2.92122 D129 1.28861 0.00089 0.00000 -0.00332 -0.00348 1.28513 D130 -0.84554 0.00119 0.00000 0.00060 0.00043 -0.84510 D131 1.25118 -0.00267 0.00000 -0.02328 -0.02272 1.22846 D132 -0.82895 -0.00240 0.00000 -0.01991 -0.01942 -0.84837 D133 -2.96310 -0.00210 0.00000 -0.01599 -0.01550 -2.97860 D134 -0.50327 -0.00093 0.00000 -0.00747 -0.00734 -0.51061 D135 1.61077 0.00007 0.00000 -0.00090 -0.00116 1.60960 D136 -2.64734 -0.00166 0.00000 -0.00854 -0.00856 -2.65590 D137 -2.61816 0.00223 0.00000 0.01155 0.01247 -2.60569 D138 -0.50413 0.00323 0.00000 0.01812 0.01865 -0.48548 D139 1.52095 0.00150 0.00000 0.01048 0.01125 1.53220 D140 1.70066 -0.00285 0.00000 -0.02940 -0.02967 1.67099 D141 -2.46849 -0.00185 0.00000 -0.02284 -0.02350 -2.49198 D142 -0.44341 -0.00358 0.00000 -0.03048 -0.03090 -0.47430 D143 2.49497 -0.00070 0.00000 -0.01489 -0.01453 2.48044 D144 -1.63487 -0.00266 0.00000 -0.03037 -0.03113 -1.66600 D145 0.32441 0.00263 0.00000 0.02221 0.02234 0.34675 D146 -2.00308 0.00211 0.00000 0.01868 0.01833 -1.98475 D147 2.09537 0.00445 0.00000 0.04147 0.04155 2.13692 D148 0.10807 -0.00313 0.00000 -0.02573 -0.02577 0.08230 D149 1.07286 0.00105 0.00000 0.02789 0.02753 1.10038 D150 -3.08820 0.00042 0.00000 0.01987 0.01970 -3.06849 D151 -1.07311 0.00061 0.00000 0.02327 0.02307 -1.05004 D152 -1.08505 0.00274 0.00000 0.04445 0.04447 -1.04058 D153 1.03708 0.00211 0.00000 0.03643 0.03665 1.07373 D154 3.05217 0.00229 0.00000 0.03982 0.04002 3.09219 D155 -3.03519 -0.00182 0.00000 -0.00466 -0.00502 -3.04021 D156 -0.91306 -0.00245 0.00000 -0.01267 -0.01284 -0.92590 D157 1.10203 -0.00226 0.00000 -0.00928 -0.00947 1.09256 D158 -0.55364 -0.00107 0.00000 -0.00473 -0.00476 -0.55840 D159 -2.73862 0.00047 0.00000 0.00550 0.00589 -2.73272 D160 1.59463 -0.00264 0.00000 -0.03085 -0.03094 1.56370 D161 -2.68221 0.00017 0.00000 0.00551 0.00540 -2.67682 D162 1.41600 0.00171 0.00000 0.01574 0.01605 1.43205 D163 -0.53394 -0.00139 0.00000 -0.02060 -0.02078 -0.55472 D164 1.58906 -0.00103 0.00000 -0.00727 -0.00749 1.58157 D165 -0.59592 0.00051 0.00000 0.00296 0.00317 -0.59275 D166 -2.54585 -0.00259 0.00000 -0.03338 -0.03366 -2.57951 D167 -0.75891 -0.00122 0.00000 -0.01267 -0.01291 -0.77182 D168 -2.85705 -0.00197 0.00000 -0.01758 -0.01771 -2.87477 D169 1.36106 -0.00263 0.00000 -0.02261 -0.02275 1.33831 D170 0.91042 0.00019 0.00000 -0.00015 -0.00029 0.91013 D171 -1.18518 0.00002 0.00000 -0.00722 -0.00729 -1.19247 D172 3.00089 -0.00080 0.00000 -0.01776 -0.01785 2.98304 D173 2.99576 -0.00139 0.00000 -0.01825 -0.01835 2.97741 D174 0.90016 -0.00155 0.00000 -0.02532 -0.02536 0.87481 D175 -1.19695 -0.00237 0.00000 -0.03586 -0.03591 -1.23287 D176 -1.18360 -0.00054 0.00000 -0.00921 -0.00927 -1.19286 D177 3.00399 -0.00070 0.00000 -0.01628 -0.01627 2.98772 D178 0.90687 -0.00152 0.00000 -0.02682 -0.02683 0.88004 D179 -0.61947 0.00224 0.00000 0.01949 0.01932 -0.60015 D180 1.50432 -0.00096 0.00000 0.00430 0.00418 1.50850 D181 -2.72518 -0.00026 0.00000 0.01162 0.01150 -2.71369 Item Value Threshold Converged? Maximum Force 0.025290 0.000450 NO RMS Force 0.003280 0.000300 NO Maximum Displacement 0.414589 0.001800 NO RMS Displacement 0.093443 0.001200 NO Predicted change in Energy=-1.466847D-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 3.404140 -0.097155 1.739836 2 6 0 2.447482 -1.277733 1.397670 3 6 0 3.684223 0.583375 0.373039 4 6 0 2.368230 -1.232938 -0.117367 5 6 0 3.681792 -0.629617 -0.609890 6 6 0 2.637860 1.700440 0.048820 7 6 0 1.286012 1.378244 -0.620676 8 8 0 1.182625 1.492726 -1.836915 9 6 0 1.251024 -1.294406 -0.853415 10 1 0 1.325270 -1.114692 -1.923609 11 6 0 -0.150658 -1.366752 -0.318910 12 6 0 -0.877353 0.010734 -0.393897 13 6 0 -0.035362 1.209889 0.179179 14 6 0 -2.324202 -0.036175 0.242881 15 6 0 -2.339164 0.537646 1.691807 16 6 0 -1.001447 0.343666 2.411096 17 6 0 0.141035 1.105589 1.711876 18 6 0 -0.765807 2.545495 -0.166724 19 1 0 -1.000813 0.227752 -1.458878 20 16 0 -3.473516 0.957054 -0.864747 21 6 0 -4.929569 -0.125910 -0.708628 22 6 0 -4.430025 -1.554920 -0.844435 23 16 0 -3.059545 -1.781190 0.338359 24 6 0 4.891338 -1.559985 -0.332968 25 6 0 3.760178 -0.226027 -2.084729 26 1 0 4.340074 -0.458519 2.177782 27 1 0 2.981637 0.594555 2.473506 28 1 0 1.472642 -1.177887 1.875774 29 1 0 2.859904 -2.236246 1.734384 30 1 0 4.667143 1.070559 0.387757 31 1 0 3.103090 2.411875 -0.643595 32 1 0 2.454077 2.262434 0.970243 33 1 0 -0.162695 -1.753711 0.702457 34 1 0 -0.733840 -2.073769 -0.916651 35 1 0 -2.575765 1.605949 1.680496 36 1 0 -3.144266 0.072951 2.265566 37 1 0 -1.087060 0.694542 3.445121 38 1 0 -0.769979 -0.727299 2.477906 39 1 0 1.086701 0.629607 1.974413 40 1 0 0.208234 2.117041 2.130234 41 1 0 -0.099867 3.396120 0.018528 42 1 0 -1.657083 2.702223 0.442574 43 1 0 -1.053241 2.576965 -1.220658 44 1 0 -5.640000 0.130806 -1.500988 45 1 0 -5.420020 0.029681 0.257101 46 1 0 -4.082801 -1.747350 -1.863928 47 1 0 -5.211191 -2.284026 -0.605208 48 1 0 4.933537 -1.945218 0.689246 49 1 0 5.836195 -1.038173 -0.524596 50 1 0 4.841752 -2.424735 -1.001478 51 1 0 2.942550 0.420789 -2.400472 52 1 0 3.757992 -1.111234 -2.731487 53 1 0 4.697444 0.312639 -2.261404 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4898729 0.1498527 0.1450816 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 2537.2413256659 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 = 2537.1599299009 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= 1.40D-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= 0.999343 -0.035759 -0.005401 0.002381 Ang= -4.15 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= 26302563. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.75D-15 for 2940 971. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.07D-15 for 2228 490. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.86857968 A.U. after 11 cycles NFock= 11 Conv=0.93D-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 -0.001394837 0.002343476 -0.000516906 2 6 -0.002847899 0.000969987 -0.001057661 3 6 0.000459059 0.004113972 -0.006373292 4 6 0.000382012 -0.001701811 0.002069120 5 6 -0.002545192 0.000921457 0.001721186 6 6 0.004456298 0.002026820 0.005598395 7 6 0.001257411 -0.003196057 0.000064728 8 8 0.001052320 0.000661491 0.000619455 9 6 0.001546325 -0.000626775 -0.001566060 10 1 -0.001097237 0.000227611 -0.000933734 11 6 -0.004905592 0.001277379 0.000594730 12 6 -0.001771010 0.000006429 0.003648112 13 6 0.002725448 -0.003892947 -0.001656441 14 6 0.004510628 0.001266349 -0.001058435 15 6 0.000776507 0.001430312 -0.005750988 16 6 0.000111876 0.000085872 -0.000304611 17 6 -0.000234716 0.004672947 -0.001974253 18 6 0.004137837 0.002238365 0.000554390 19 1 -0.001018541 0.000770854 -0.000282068 20 16 -0.000036176 -0.000941558 0.000281890 21 6 0.000176843 -0.003168373 -0.003425434 22 6 -0.000757663 -0.004066837 0.003087722 23 16 -0.000862796 0.000817077 -0.000741394 24 6 -0.000888946 0.000347075 -0.001357174 25 6 0.000296354 -0.002470507 0.002390711 26 1 -0.000011768 -0.001321765 0.000204802 27 1 0.000422712 -0.000532354 0.000628396 28 1 -0.002887924 0.000707856 0.000513127 29 1 0.000226282 0.000569431 0.000082304 30 1 0.000485172 -0.001014909 0.000469006 31 1 -0.002275165 -0.001546962 -0.000030755 32 1 -0.000280977 -0.000513735 -0.001032796 33 1 -0.000202684 0.000225717 0.000296676 34 1 0.000935229 0.000752230 -0.000570419 35 1 -0.001798707 -0.000558617 0.001550039 36 1 -0.001151714 -0.001166588 0.001042101 37 1 -0.000325516 -0.000789345 -0.000263148 38 1 0.000787324 -0.000504360 0.000547300 39 1 0.003967765 -0.004398032 0.000743364 40 1 0.000679856 -0.001431272 0.000578928 41 1 0.000014136 0.000207127 -0.000682701 42 1 -0.000671520 0.001472813 0.001607996 43 1 -0.000914583 0.001564815 -0.000165147 44 1 0.000162680 0.001248321 0.001547229 45 1 -0.000341270 0.000031064 0.000141870 46 1 0.000249047 0.000069602 -0.000136288 47 1 0.000166430 0.001665135 -0.001502844 48 1 0.000458446 -0.000733115 0.000593303 49 1 0.000704722 -0.000925494 0.000199067 50 1 -0.000307238 0.000128386 0.000543492 51 1 -0.000547725 0.001688037 -0.000377760 52 1 -0.000235677 0.000689132 -0.000502651 53 1 -0.000835646 0.000304271 0.000343519 ------------------------------------------------------------------- Cartesian Forces: Max 0.006373292 RMS 0.001796650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007234461 RMS 0.001481196 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= -1.04D-02 DEPred=-1.47D-02 R= 7.07D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-01 DXNew= 5.0454D-01 1.5567D+00 Trust test= 7.07D-01 RLast= 5.19D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00258 0.00282 0.00291 Eigenvalues --- 0.00329 0.00347 0.00431 0.00498 0.00678 Eigenvalues --- 0.00944 0.01005 0.01373 0.01398 0.01720 Eigenvalues --- 0.01756 0.02065 0.02524 0.02693 0.03218 Eigenvalues --- 0.03310 0.03441 0.03731 0.03846 0.04063 Eigenvalues --- 0.04124 0.04256 0.04293 0.04424 0.04544 Eigenvalues --- 0.04716 0.04783 0.04813 0.04953 0.04972 Eigenvalues --- 0.05103 0.05130 0.05222 0.05240 0.05270 Eigenvalues --- 0.05440 0.05459 0.05542 0.05581 0.05651 Eigenvalues --- 0.05699 0.05882 0.05924 0.06061 0.06359 Eigenvalues --- 0.06465 0.07050 0.07100 0.07288 0.07474 Eigenvalues --- 0.07706 0.08054 0.08150 0.08269 0.08456 Eigenvalues --- 0.08519 0.08531 0.09226 0.09485 0.09632 Eigenvalues --- 0.09940 0.10126 0.10671 0.10853 0.10860 Eigenvalues --- 0.10986 0.11274 0.11476 0.11814 0.12292 Eigenvalues --- 0.12507 0.13592 0.14959 0.15081 0.15861 Eigenvalues --- 0.15902 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16153 0.17846 Eigenvalues --- 0.18261 0.18680 0.19718 0.20081 0.20476 Eigenvalues --- 0.20638 0.21485 0.21581 0.23365 0.23909 Eigenvalues --- 0.24277 0.24413 0.24700 0.25124 0.25520 Eigenvalues --- 0.25761 0.26203 0.26378 0.26463 0.27136 Eigenvalues --- 0.27391 0.27492 0.27655 0.28058 0.28347 Eigenvalues --- 0.28724 0.29036 0.29379 0.30018 0.30156 Eigenvalues --- 0.31775 0.33468 0.33571 0.33809 0.33827 Eigenvalues --- 0.33854 0.33874 0.33969 0.33991 0.34028 Eigenvalues --- 0.34030 0.34040 0.34069 0.34080 0.34086 Eigenvalues --- 0.34144 0.34165 0.34177 0.34180 0.34189 Eigenvalues --- 0.34194 0.34334 0.34353 0.34422 0.34429 Eigenvalues --- 0.34561 0.34786 0.34875 0.34987 0.35485 Eigenvalues --- 0.36246 0.54016 0.85653 RFO step: Lambda=-6.62093311D-03 EMin= 2.29958667D-03 Quartic linear search produced a step of -0.11621. Iteration 1 RMS(Cart)= 0.10207523 RMS(Int)= 0.00212512 Iteration 2 RMS(Cart)= 0.00484079 RMS(Int)= 0.00021151 Iteration 3 RMS(Cart)= 0.00000818 RMS(Int)= 0.00021146 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94339 0.00059 -0.00613 0.02588 0.01986 2.96325 R2 2.93346 0.00040 -0.00178 0.01130 0.00946 2.94292 R3 2.06867 -0.00113 0.00055 -0.00509 -0.00454 2.06413 R4 2.06598 -0.00009 0.00003 -0.00034 -0.00032 2.06567 R5 2.86817 0.00104 -0.00057 0.00227 0.00180 2.86997 R6 2.06046 -0.00194 -0.00034 -0.00339 -0.00373 2.05673 R7 2.07200 -0.00009 -0.00020 0.00059 0.00039 2.07239 R8 2.95034 0.00476 -0.00009 0.01644 0.01648 2.96682 R9 2.95658 0.00715 0.00121 0.01980 0.02104 2.97762 R10 2.07328 -0.00064 0.00025 -0.00266 -0.00240 2.07088 R11 2.88579 0.00061 -0.00060 0.00180 0.00070 2.88649 R12 2.53089 0.00047 0.00105 -0.00453 -0.00351 2.52738 R13 2.93077 -0.00072 0.00021 -0.00307 -0.00286 2.92790 R14 2.89331 0.00154 0.00105 0.00031 0.00137 2.89467 R15 2.91504 0.00359 0.00043 0.01135 0.01187 2.92691 R16 2.07183 -0.00139 0.00103 -0.00770 -0.00667 2.06516 R17 2.06891 0.00039 0.00015 0.00037 0.00053 2.06944 R18 2.31677 0.00025 0.00330 -0.01304 -0.00973 2.30704 R19 2.93616 0.00308 0.00165 0.00458 0.00673 2.94289 R20 2.05548 -0.00099 0.00054 -0.00462 -0.00408 2.05140 R21 2.83814 0.00053 -0.00045 0.00188 0.00098 2.83912 R22 2.94650 0.00723 0.00418 0.00696 0.01113 2.95763 R23 2.06411 -0.00016 -0.00002 -0.00032 -0.00034 2.06376 R24 2.06773 -0.00121 0.00068 -0.00581 -0.00513 2.06261 R25 2.97315 0.00498 0.00689 -0.00680 0.00008 2.97323 R26 2.98855 0.00565 0.00284 0.00634 0.00912 2.99767 R27 2.06709 -0.00071 0.00159 -0.00824 -0.00666 2.06044 R28 2.92215 0.00134 -0.00135 0.01003 0.00856 2.93071 R29 2.95006 0.00097 0.00084 -0.00025 0.00059 2.95064 R30 2.94511 0.00037 -0.00165 0.00636 0.00479 2.94990 R31 3.55262 0.00142 -0.00341 0.01907 0.01565 3.56827 R32 3.58297 0.00131 -0.00408 0.02215 0.01806 3.60104 R33 2.89350 -0.00138 -0.00174 0.00428 0.00269 2.89619 R34 2.06783 -0.00157 0.00035 -0.00539 -0.00503 2.06280 R35 2.06433 -0.00010 0.00134 -0.00569 -0.00434 2.05999 R36 2.91208 0.00194 -0.00217 0.01522 0.01309 2.92517 R37 2.06979 -0.00023 0.00035 -0.00200 -0.00165 2.06814 R38 2.07441 -0.00087 -0.00046 -0.00036 -0.00081 2.07359 R39 2.06125 -0.00592 -0.00141 -0.00871 -0.01012 2.05113 R40 2.07231 -0.00006 0.00047 -0.00205 -0.00158 2.07073 R41 2.07126 0.00001 0.00052 -0.00209 -0.00157 2.06970 R42 2.06161 -0.00221 -0.00028 -0.00434 -0.00462 2.05699 R43 2.06524 -0.00110 0.00076 -0.00586 -0.00510 2.06014 R44 3.44183 0.00219 -0.00378 0.02280 0.01903 3.46086 R45 2.87217 0.00059 -0.00243 0.01070 0.00829 2.88046 R46 2.06875 -0.00024 -0.00016 0.00004 -0.00012 2.06863 R47 2.06783 -0.00025 0.00027 -0.00171 -0.00144 2.06639 R48 3.44760 0.00213 -0.00370 0.02266 0.01896 3.46656 R49 2.06747 -0.00023 0.00035 -0.00201 -0.00166 2.06581 R50 2.06927 -0.00031 -0.00018 -0.00006 -0.00024 2.06903 R51 2.06587 -0.00090 0.00004 -0.00241 -0.00237 2.06350 R52 2.07161 -0.00050 0.00003 -0.00139 -0.00136 2.07025 R53 2.06764 0.00039 0.00061 -0.00149 -0.00088 2.06676 R54 2.05848 -0.00155 -0.00113 0.00079 -0.00034 2.05814 R55 2.07172 -0.00028 0.00011 -0.00112 -0.00102 2.07070 R56 2.06996 0.00027 0.00025 -0.00033 -0.00007 2.06988 A1 1.82315 0.00068 0.00117 -0.00226 -0.00195 1.82119 A2 1.94207 -0.00051 -0.00304 0.00170 -0.00122 1.94085 A3 1.97101 -0.00008 0.00012 0.00639 0.00687 1.97788 A4 1.92059 -0.00021 0.00071 -0.01075 -0.00973 1.91086 A5 1.96409 -0.00042 0.00164 -0.00321 -0.00136 1.96273 A6 1.84502 0.00049 -0.00068 0.00742 0.00659 1.85161 A7 1.80183 0.00012 -0.00052 -0.00485 -0.00606 1.79577 A8 1.96427 0.00008 -0.00295 0.01860 0.01586 1.98012 A9 1.94348 0.00042 -0.00127 0.00695 0.00580 1.94928 A10 1.96959 -0.00023 0.00403 -0.01896 -0.01457 1.95502 A11 1.93048 0.00021 -0.00047 0.00911 0.00880 1.93928 A12 1.85635 -0.00056 0.00103 -0.00999 -0.00908 1.84727 A13 1.78590 -0.00143 0.00089 -0.00766 -0.00672 1.77918 A14 1.95498 0.00358 -0.00281 0.04477 0.04174 1.99671 A15 1.92251 -0.00033 -0.00424 0.01368 0.00977 1.93228 A16 2.00778 -0.00089 0.00636 -0.02786 -0.02136 1.98642 A17 1.93354 0.00041 -0.00151 -0.00020 -0.00203 1.93151 A18 1.85970 -0.00124 0.00056 -0.01973 -0.01954 1.84016 A19 1.86365 -0.00071 0.00190 -0.01849 -0.01751 1.84614 A20 2.20284 0.00231 -0.00074 0.01039 0.01043 2.21327 A21 2.16327 -0.00130 -0.00158 0.01319 0.01158 2.17485 A22 1.67623 -0.00047 -0.00215 -0.00641 -0.00916 1.66706 A23 1.93098 0.00088 0.00400 -0.01021 -0.00616 1.92482 A24 1.98403 0.00023 0.00026 0.00834 0.00894 1.99297 A25 1.95655 -0.00023 -0.00300 0.00912 0.00635 1.96290 A26 2.04751 0.00078 0.00564 -0.01431 -0.00851 2.03900 A27 1.86523 -0.00103 -0.00409 0.01141 0.00704 1.87227 A28 2.12576 0.00217 0.00158 0.01293 0.01435 2.14011 A29 1.88640 -0.00153 -0.00493 -0.00048 -0.00543 1.88097 A30 1.88007 0.00008 0.00606 -0.01787 -0.01159 1.86848 A31 1.80627 -0.00074 0.00046 -0.02246 -0.02171 1.78457 A32 1.90221 -0.00128 -0.00032 0.00221 0.00205 1.90426 A33 1.84384 0.00126 -0.00461 0.03009 0.02538 1.86922 A34 2.07712 -0.00306 -0.00123 -0.01248 -0.01405 2.06307 A35 2.14659 0.00547 0.00101 0.02172 0.02298 2.16956 A36 2.03655 -0.00225 0.00189 -0.02125 -0.01982 2.01674 A37 2.06713 -0.00289 0.00251 -0.01490 -0.01210 2.05503 A38 2.19586 0.00614 -0.00181 0.02076 0.01826 2.21412 A39 2.00625 -0.00316 -0.00131 -0.00173 -0.00287 2.00338 A40 1.95551 0.00091 0.00569 -0.01560 -0.01083 1.94469 A41 1.93921 0.00029 -0.00029 0.01094 0.01062 1.94983 A42 1.91148 -0.00082 -0.00948 0.02590 0.01670 1.92818 A43 1.93137 0.00094 -0.00023 0.01731 0.01759 1.94896 A44 1.87147 -0.00158 0.00356 -0.03617 -0.03257 1.83890 A45 1.85046 0.00011 0.00019 -0.00305 -0.00285 1.84762 A46 1.98931 0.00112 0.00185 0.00854 0.01027 1.99958 A47 1.96148 -0.00029 -0.00147 -0.00019 -0.00196 1.95951 A48 1.84907 -0.00134 -0.00499 -0.00174 -0.00656 1.84251 A49 1.94503 -0.00040 0.00103 0.00701 0.00825 1.95328 A50 1.83778 0.00053 0.00194 -0.00860 -0.00685 1.83093 A51 1.86988 0.00035 0.00145 -0.00737 -0.00577 1.86411 A52 1.92859 -0.00267 0.00191 -0.03023 -0.02825 1.90034 A53 2.00484 0.00392 0.00223 0.00845 0.01109 2.01593 A54 1.76314 -0.00207 -0.00241 -0.01260 -0.01496 1.74818 A55 1.95053 -0.00156 -0.00104 0.01105 0.00973 1.96026 A56 1.89755 0.00579 0.00413 0.02084 0.02493 1.92248 A57 1.90785 -0.00317 -0.00493 0.00211 -0.00314 1.90470 A58 1.95218 0.00097 0.00255 0.00172 0.00397 1.95615 A59 1.88221 0.00141 0.00346 -0.00146 0.00180 1.88401 A60 1.98493 -0.00101 0.00235 -0.02145 -0.01907 1.96586 A61 1.92555 -0.00051 -0.00541 0.02439 0.01912 1.94467 A62 1.86327 0.00011 -0.00285 0.00548 0.00274 1.86601 A63 1.85335 -0.00112 -0.00082 -0.00772 -0.00852 1.84483 A64 1.96244 -0.00030 -0.00021 0.00345 0.00323 1.96566 A65 1.93042 -0.00122 0.00277 -0.02565 -0.02286 1.90756 A66 1.91639 -0.00070 0.00449 -0.02731 -0.02286 1.89353 A67 1.89383 0.00076 -0.00198 0.01110 0.00907 1.90290 A68 1.92119 0.00096 -0.00254 0.01952 0.01698 1.93817 A69 1.83524 0.00058 -0.00292 0.02049 0.01719 1.85243 A70 1.95188 0.00190 0.00264 0.00080 0.00340 1.95528 A71 1.91199 -0.00075 -0.00011 -0.00584 -0.00592 1.90607 A72 1.91390 -0.00108 -0.00024 -0.00515 -0.00543 1.90847 A73 1.90490 0.00046 -0.00061 0.00880 0.00819 1.91309 A74 1.93228 -0.00097 -0.00169 0.00128 -0.00037 1.93192 A75 1.84581 0.00035 -0.00016 0.00005 -0.00014 1.84568 A76 1.98070 0.00116 0.00347 -0.00289 0.00032 1.98102 A77 1.94647 -0.00034 0.00078 -0.01310 -0.01224 1.93423 A78 1.89960 -0.00134 0.00154 -0.01246 -0.01088 1.88872 A79 1.89420 -0.00102 -0.00288 0.00717 0.00440 1.89860 A80 1.90537 0.00094 -0.00180 0.01158 0.00988 1.91525 A81 1.83127 0.00060 -0.00168 0.01133 0.00954 1.84080 A82 1.92009 -0.00033 0.00139 -0.00927 -0.00791 1.91218 A83 1.96213 0.00060 0.00316 -0.00861 -0.00545 1.95668 A84 1.94054 -0.00136 0.00057 -0.00871 -0.00816 1.93238 A85 1.86553 -0.00032 -0.00210 0.00535 0.00324 1.86876 A86 1.87595 0.00056 -0.00168 0.00763 0.00591 1.88186 A87 1.89610 0.00090 -0.00174 0.01507 0.01334 1.90944 A88 1.69521 0.00082 0.00127 0.00314 0.00437 1.69958 A89 1.86360 -0.00033 -0.00048 0.00040 -0.00007 1.86352 A90 1.89370 -0.00049 0.00265 -0.02118 -0.01852 1.87519 A91 1.92775 -0.00005 -0.00151 0.00788 0.00637 1.93412 A92 1.94883 0.00024 -0.00146 0.00748 0.00599 1.95482 A93 1.93891 0.00014 0.00190 -0.00620 -0.00431 1.93460 A94 1.89080 0.00046 -0.00106 0.01106 0.01000 1.90080 A95 1.88134 -0.00064 -0.00037 -0.00139 -0.00177 1.87957 A96 1.93151 0.00034 0.00244 -0.00647 -0.00404 1.92747 A97 1.95200 0.00013 -0.00190 0.00753 0.00556 1.95757 A98 1.92188 0.00005 -0.00166 0.00939 0.00774 1.92962 A99 1.88775 -0.00044 0.00277 -0.02279 -0.02001 1.86774 A100 1.88902 0.00054 -0.00126 0.01337 0.01211 1.90113 A101 1.71585 0.00100 0.00053 0.00785 0.00834 1.72419 A102 1.99156 -0.00040 0.00066 -0.00389 -0.00323 1.98833 A103 1.93418 -0.00146 -0.00054 -0.00661 -0.00717 1.92701 A104 1.90676 0.00059 0.00268 -0.00750 -0.00483 1.90193 A105 1.87330 0.00100 -0.00092 0.00854 0.00762 1.88092 A106 1.86978 0.00017 -0.00165 0.00974 0.00809 1.87788 A107 1.88437 0.00017 -0.00039 0.00064 0.00022 1.88459 A108 1.97938 -0.00011 0.00314 -0.01162 -0.00848 1.97089 A109 1.93406 -0.00089 -0.00006 -0.00483 -0.00492 1.92915 A110 1.90583 0.00011 0.00248 -0.01089 -0.00843 1.89740 A111 1.88279 0.00090 -0.00331 0.02061 0.01730 1.90009 A112 1.87916 0.00013 -0.00223 0.01045 0.00823 1.88739 A113 1.87929 -0.00012 -0.00037 -0.00273 -0.00315 1.87614 D1 0.07993 -0.00047 0.00106 -0.05619 -0.05496 0.02497 D2 -2.04896 -0.00031 -0.00188 -0.04016 -0.04190 -2.09085 D3 2.15161 0.00006 -0.00038 -0.04490 -0.04529 2.10632 D4 -1.99173 -0.00036 0.00109 -0.04296 -0.04169 -2.03342 D5 2.16258 -0.00020 -0.00185 -0.02694 -0.02863 2.13395 D6 0.07996 0.00016 -0.00034 -0.03168 -0.03202 0.04794 D7 2.21974 -0.00058 0.00395 -0.05795 -0.05398 2.16576 D8 0.09086 -0.00042 0.00100 -0.04193 -0.04091 0.04995 D9 -1.99176 -0.00006 0.00251 -0.04666 -0.04431 -2.03607 D10 -0.59876 -0.00004 -0.00071 0.02673 0.02597 -0.57279 D11 1.56110 -0.00011 0.00599 0.01222 0.01820 1.57930 D12 -2.65553 0.00040 0.00237 0.02499 0.02761 -2.62792 D13 1.48744 -0.00036 -0.00328 0.02204 0.01862 1.50606 D14 -2.63589 -0.00043 0.00342 0.00754 0.01086 -2.62503 D15 -0.56934 0.00008 -0.00020 0.02031 0.02027 -0.54907 D16 -2.74309 -0.00015 -0.00262 0.02223 0.01962 -2.72346 D17 -0.58323 -0.00021 0.00408 0.00773 0.01186 -0.57137 D18 1.48332 0.00029 0.00047 0.02050 0.02127 1.50459 D19 0.48840 0.00190 -0.00093 0.07119 0.06992 0.55833 D20 -2.31600 0.00138 0.00056 0.05403 0.05463 -2.26137 D21 2.61370 0.00195 -0.00270 0.08041 0.07747 2.69117 D22 -0.19070 0.00144 -0.00121 0.06325 0.06217 -0.12853 D23 -1.59229 0.00124 0.00105 0.06140 0.06233 -1.52996 D24 1.88649 0.00072 0.00254 0.04424 0.04703 1.93352 D25 0.85867 0.00109 -0.00159 0.02002 0.01837 0.87704 D26 -1.17235 0.00129 0.00161 0.01604 0.01744 -1.15491 D27 3.01211 0.00183 0.00383 0.00295 0.00663 3.01874 D28 -1.26541 -0.00186 -0.00236 -0.01466 -0.01660 -1.28201 D29 2.98675 -0.00165 0.00084 -0.01865 -0.01753 2.96922 D30 0.88803 -0.00112 0.00306 -0.03173 -0.02834 0.85970 D31 2.90758 0.00012 -0.00665 0.03163 0.02515 2.93272 D32 0.87655 0.00032 -0.00345 0.02765 0.02422 0.90077 D33 -1.22217 0.00085 -0.00123 0.01456 0.01342 -1.20876 D34 -1.48817 0.00037 -0.00927 0.01199 0.00318 -1.48499 D35 2.71076 0.00120 -0.00663 0.03409 0.02776 2.73853 D36 0.72612 0.00045 -0.00166 0.00826 0.00674 0.73286 D37 0.54151 0.00049 -0.00581 0.01533 0.00943 0.55093 D38 -1.54275 0.00132 -0.00317 0.03742 0.03401 -1.50873 D39 2.75580 0.00057 0.00180 0.01159 0.01299 2.76879 D40 2.69157 -0.00051 -0.00291 -0.01819 -0.02058 2.67099 D41 0.60732 0.00031 -0.00027 0.00390 0.00400 0.61132 D42 -1.37732 -0.00043 0.00470 -0.02193 -0.01702 -1.39434 D43 -0.83932 -0.00173 0.00179 -0.05787 -0.05570 -0.89502 D44 1.17099 -0.00104 0.00432 -0.06972 -0.06526 1.10572 D45 -2.94430 -0.00204 0.00049 -0.05752 -0.05685 -3.00116 D46 1.97467 -0.00035 0.00053 -0.04166 -0.04093 1.93375 D47 -2.29820 0.00033 0.00306 -0.05352 -0.05049 -2.34869 D48 -0.13031 -0.00066 -0.00077 -0.04132 -0.04208 -0.17239 D49 2.99729 0.00270 0.00252 0.06000 0.06275 3.06004 D50 0.04401 0.00248 0.00639 0.03288 0.03982 0.08383 D51 0.24748 0.00181 0.00358 0.04576 0.04988 0.29736 D52 -2.70581 0.00159 0.00745 0.01863 0.02695 -2.67886 D53 1.00361 -0.00020 -0.00116 0.00049 -0.00095 1.00266 D54 -1.11328 -0.00012 -0.00002 -0.00292 -0.00321 -1.11649 D55 3.09578 0.00019 -0.00089 0.00501 0.00381 3.09959 D56 -0.84506 0.00001 0.00090 0.00893 0.01005 -0.83501 D57 -2.96195 0.00008 0.00205 0.00552 0.00778 -2.95417 D58 1.24711 0.00039 0.00117 0.01344 0.01481 1.26192 D59 -3.11123 -0.00004 -0.00114 0.01199 0.01093 -3.10030 D60 1.05506 0.00003 0.00000 0.00858 0.00867 1.06373 D61 -1.01906 0.00034 -0.00088 0.01651 0.01569 -1.00337 D62 -1.02367 0.00051 -0.00195 0.04058 0.03888 -0.98479 D63 3.13903 0.00007 0.00019 0.02561 0.02607 -3.11808 D64 1.07180 0.00068 -0.00088 0.03862 0.03798 1.10978 D65 0.91087 0.00059 -0.00076 0.02866 0.02762 0.93850 D66 -1.20961 0.00015 0.00139 0.01369 0.01481 -1.19480 D67 3.00634 0.00076 0.00031 0.02671 0.02672 3.03306 D68 3.12407 -0.00002 -0.00424 0.04006 0.03586 -3.12326 D69 1.00359 -0.00046 -0.00210 0.02509 0.02304 1.02663 D70 -1.06365 0.00015 -0.00317 0.03811 0.03495 -1.02869 D71 -1.66933 0.00154 0.01379 0.00599 0.01994 -1.64938 D72 1.70845 0.00104 0.00305 0.06990 0.07309 1.78154 D73 0.45337 0.00026 0.00857 -0.00574 0.00295 0.45632 D74 -2.45204 -0.00024 -0.00217 0.05817 0.05609 -2.39594 D75 2.40947 0.00082 0.00346 0.01862 0.02220 2.43166 D76 -0.49594 0.00032 -0.00728 0.08253 0.07534 -0.42060 D77 -2.43119 0.00378 0.01479 0.02085 0.03595 -2.39524 D78 -0.20498 0.00255 0.01697 0.01671 0.03379 -0.17119 D79 1.84564 -0.00072 0.01058 0.01526 0.02570 1.87134 D80 0.94149 0.00343 0.00452 0.08244 0.08729 1.02878 D81 -3.11549 0.00219 0.00670 0.07830 0.08513 -3.03036 D82 -1.06487 -0.00107 0.00031 0.07686 0.07704 -0.98783 D83 1.77858 0.00229 0.00015 0.09822 0.09837 1.87694 D84 -0.39182 0.00016 -0.00374 0.07888 0.07532 -0.31650 D85 -2.43026 0.00035 0.00162 0.06031 0.06187 -2.36839 D86 -1.18045 0.00209 0.00347 0.07328 0.07698 -1.10347 D87 2.93233 -0.00004 -0.00042 0.05395 0.05394 2.98627 D88 0.89389 0.00016 0.00494 0.03537 0.04049 0.93438 D89 -0.84980 -0.00202 -0.00344 -0.04574 -0.04848 -0.89828 D90 -3.08410 -0.00217 -0.00519 -0.06281 -0.06743 3.13166 D91 1.16257 -0.00163 -0.00328 -0.05279 -0.05557 1.10700 D92 1.32495 -0.00026 0.00039 -0.02993 -0.02931 1.29564 D93 -0.90934 -0.00041 -0.00136 -0.04700 -0.04826 -0.95760 D94 -2.94586 0.00013 0.00054 -0.03698 -0.03640 -2.98226 D95 -2.94761 -0.00052 0.00254 -0.04491 -0.04217 -2.98978 D96 1.10127 -0.00068 0.00079 -0.06197 -0.06111 1.04016 D97 -0.93524 -0.00014 0.00269 -0.05195 -0.04925 -0.98450 D98 1.06026 -0.00005 -0.00501 -0.03786 -0.04252 1.01774 D99 -1.19549 -0.00188 -0.00877 -0.03337 -0.04206 -1.23755 D100 2.98030 -0.00079 -0.00466 -0.05685 -0.06166 2.91864 D101 -2.98024 0.00015 -0.00453 -0.02465 -0.02886 -3.00910 D102 1.04720 -0.00168 -0.00829 -0.02016 -0.02840 1.01880 D103 -1.06019 -0.00060 -0.00418 -0.04364 -0.04800 -1.10820 D104 -0.95874 0.00067 -0.00113 -0.03479 -0.03554 -0.99428 D105 3.06870 -0.00116 -0.00490 -0.03030 -0.03508 3.03362 D106 0.96130 -0.00008 -0.00078 -0.05378 -0.05468 0.90662 D107 1.73855 0.00100 0.00662 0.01216 0.01861 1.75717 D108 -2.42435 0.00192 0.00382 0.04261 0.04631 -2.37805 D109 -0.37395 0.00086 0.00665 0.01937 0.02592 -0.34803 D110 -0.51890 0.00006 0.00444 -0.00539 -0.00106 -0.51996 D111 1.60138 0.00097 0.00164 0.02506 0.02663 1.62801 D112 -2.63140 -0.00008 0.00447 0.00182 0.00625 -2.62515 D113 -2.52061 -0.00057 0.00069 0.00546 0.00617 -2.51443 D114 -0.40033 0.00035 -0.00211 0.03592 0.03387 -0.36646 D115 1.65008 -0.00070 0.00073 0.01267 0.01348 1.66356 D116 -2.69379 0.00154 0.00014 0.05877 0.05881 -2.63497 D117 -0.54798 0.00079 -0.00043 0.05595 0.05546 -0.49252 D118 1.46408 0.00052 -0.00110 0.05489 0.05382 1.51790 D119 -0.47874 -0.00022 0.00382 0.03362 0.03745 -0.44130 D120 1.66707 -0.00097 0.00324 0.03080 0.03409 1.70116 D121 -2.60406 -0.00123 0.00258 0.02974 0.03245 -2.57161 D122 1.62265 0.00392 0.00507 0.06820 0.07314 1.69579 D123 -2.51472 0.00317 0.00450 0.06539 0.06978 -2.44494 D124 -0.50267 0.00290 0.00383 0.06432 0.06814 -0.43452 D125 -0.89180 -0.00146 0.00336 -0.04651 -0.04332 -0.93512 D126 -2.96864 -0.00122 0.00298 -0.04145 -0.03864 -3.00728 D127 1.18432 -0.00182 0.00252 -0.04848 -0.04611 1.13821 D128 -2.92122 0.00029 0.00079 -0.01458 -0.01372 -2.93494 D129 1.28513 0.00053 0.00040 -0.00952 -0.00904 1.27608 D130 -0.84510 -0.00007 -0.00005 -0.01655 -0.01651 -0.86161 D131 1.22846 0.00055 0.00264 -0.04255 -0.03984 1.18863 D132 -0.84837 0.00078 0.00226 -0.03749 -0.03516 -0.88353 D133 -2.97860 0.00018 0.00180 -0.04452 -0.04262 -3.02123 D134 -0.51061 0.00108 0.00085 0.01564 0.01653 -0.49408 D135 1.60960 0.00097 0.00014 0.01398 0.01413 1.62373 D136 -2.65590 0.00056 0.00100 0.00792 0.00906 -2.64684 D137 -2.60569 -0.00101 -0.00145 -0.00017 -0.00173 -2.60742 D138 -0.48548 -0.00111 -0.00217 -0.00184 -0.00413 -0.48961 D139 1.53220 -0.00152 -0.00131 -0.00789 -0.00920 1.52300 D140 1.67099 0.00051 0.00345 -0.00638 -0.00295 1.66804 D141 -2.49198 0.00040 0.00273 -0.00804 -0.00535 -2.49733 D142 -0.47430 -0.00001 0.00359 -0.01410 -0.01042 -0.48472 D143 2.48044 -0.00117 0.00169 -0.01663 -0.01496 2.46549 D144 -1.66600 0.00062 0.00362 -0.00041 0.00326 -1.66275 D145 0.34675 -0.00011 -0.00260 0.01392 0.01127 0.35802 D146 -1.98475 -0.00016 -0.00213 0.00212 -0.00014 -1.98489 D147 2.13692 -0.00082 -0.00483 0.01002 0.00524 2.14216 D148 0.08230 0.00027 0.00299 -0.01694 -0.01390 0.06840 D149 1.10038 -0.00118 -0.00320 -0.00481 -0.00796 1.09242 D150 -3.06849 0.00014 -0.00229 0.00283 0.00055 -3.06794 D151 -1.05004 -0.00048 -0.00268 -0.00332 -0.00596 -1.05600 D152 -1.04058 0.00003 -0.00517 0.01761 0.01254 -1.02804 D153 1.07373 0.00135 -0.00426 0.02525 0.02105 1.09478 D154 3.09219 0.00073 -0.00465 0.01910 0.01454 3.10673 D155 -3.04021 -0.00160 0.00058 -0.02340 -0.02286 -3.06307 D156 -0.92590 -0.00029 0.00149 -0.01577 -0.01435 -0.94024 D157 1.09256 -0.00090 0.00110 -0.02192 -0.02086 1.07170 D158 -0.55840 0.00054 0.00055 -0.02313 -0.02248 -0.58088 D159 -2.73272 0.00095 -0.00068 -0.00950 -0.01013 -2.74286 D160 1.56370 0.00029 0.00360 -0.03268 -0.02907 1.53463 D161 -2.67682 -0.00006 -0.00063 -0.02228 -0.02286 -2.69967 D162 1.43205 0.00034 -0.00187 -0.00866 -0.01051 1.42154 D163 -0.55472 -0.00032 0.00241 -0.03184 -0.02945 -0.58417 D164 1.58157 -0.00021 0.00087 -0.02827 -0.02734 1.55423 D165 -0.59275 0.00020 -0.00037 -0.01465 -0.01499 -0.60774 D166 -2.57951 -0.00046 0.00391 -0.03782 -0.03393 -2.61345 D167 -0.77182 -0.00043 0.00150 -0.00833 -0.00681 -0.77863 D168 -2.87477 -0.00027 0.00206 -0.00587 -0.00385 -2.87862 D169 1.33831 -0.00050 0.00264 -0.01107 -0.00842 1.32989 D170 0.91013 -0.00014 0.00003 -0.00772 -0.00768 0.90245 D171 -1.19247 0.00000 0.00085 -0.01449 -0.01363 -1.20610 D172 2.98304 -0.00101 0.00207 -0.03213 -0.03007 2.95297 D173 2.97741 -0.00080 0.00213 -0.02896 -0.02683 2.95058 D174 0.87481 -0.00066 0.00295 -0.03573 -0.03279 0.84202 D175 -1.23287 -0.00167 0.00417 -0.05337 -0.04922 -1.28209 D176 -1.19286 0.00005 0.00108 -0.01398 -0.01290 -1.20576 D177 2.98772 0.00019 0.00189 -0.02075 -0.01885 2.96887 D178 0.88004 -0.00082 0.00312 -0.03839 -0.03529 0.84476 D179 -0.60015 -0.00047 -0.00225 0.01386 0.01164 -0.58851 D180 1.50850 -0.00042 -0.00049 0.01068 0.01020 1.51870 D181 -2.71369 0.00000 -0.00134 0.01869 0.01728 -2.69641 Item Value Threshold Converged? Maximum Force 0.007234 0.000450 NO RMS Force 0.001481 0.000300 NO Maximum Displacement 0.547687 0.001800 NO RMS Displacement 0.101881 0.001200 NO Predicted change in Energy=-4.402111D-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 3.497150 -0.123831 1.746355 2 6 0 2.577740 -1.352897 1.425476 3 6 0 3.709818 0.569244 0.368063 4 6 0 2.395702 -1.256140 -0.079190 5 6 0 3.692362 -0.653532 -0.616483 6 6 0 2.643406 1.677393 0.025183 7 6 0 1.277100 1.348290 -0.625850 8 8 0 1.183235 1.425512 -1.840616 9 6 0 1.239508 -1.292329 -0.750483 10 1 0 1.273049 -1.132570 -1.823696 11 6 0 -0.142626 -1.336180 -0.163137 12 6 0 -0.883902 0.030439 -0.343240 13 6 0 -0.072043 1.284896 0.149402 14 6 0 -2.351775 0.001943 0.257493 15 6 0 -2.425571 0.685368 1.659019 16 6 0 -1.101919 0.600313 2.426854 17 6 0 0.042576 1.342308 1.694961 18 6 0 -0.746067 2.596884 -0.362835 19 1 0 -0.986551 0.167986 -1.419982 20 16 0 -3.503604 0.841804 -0.980814 21 6 0 -4.932322 -0.285346 -0.775007 22 6 0 -4.375891 -1.704418 -0.770063 23 16 0 -3.023809 -1.768736 0.468021 24 6 0 4.918930 -1.565386 -0.362261 25 6 0 3.712728 -0.266463 -2.098427 26 1 0 4.461832 -0.445555 2.145078 27 1 0 3.071258 0.552181 2.492345 28 1 0 1.626379 -1.331780 1.953709 29 1 0 3.054716 -2.299837 1.705593 30 1 0 4.679854 1.078057 0.335686 31 1 0 3.090737 2.356176 -0.705182 32 1 0 2.474635 2.254828 0.940241 33 1 0 -0.127662 -1.652090 0.882164 34 1 0 -0.757323 -2.069865 -0.687725 35 1 0 -2.697994 1.735061 1.534560 36 1 0 -3.236652 0.226916 2.224954 37 1 0 -1.236860 1.027184 3.425509 38 1 0 -0.841150 -0.453575 2.586169 39 1 0 0.992024 0.934262 2.026878 40 1 0 0.054716 2.395094 1.998667 41 1 0 -0.070834 3.443711 -0.200083 42 1 0 -1.669625 2.817737 0.169255 43 1 0 -0.950246 2.533595 -1.431854 44 1 0 -5.609869 -0.113421 -1.617434 45 1 0 -5.464067 -0.072661 0.156510 46 1 0 -4.001248 -1.970964 -1.761849 47 1 0 -5.125875 -2.441030 -0.463959 48 1 0 4.987305 -1.940527 0.660951 49 1 0 5.847273 -1.027579 -0.583915 50 1 0 4.862812 -2.430816 -1.028612 51 1 0 2.892912 0.394857 -2.375455 52 1 0 3.675090 -1.161199 -2.729886 53 1 0 4.654672 0.249316 -2.314000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4773516 0.1483858 0.1433017 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 2523.2763725263 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 = 2523.1963679860 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= 0.999641 0.026628 0.000315 -0.003112 Ang= 3.07 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= 27018003. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2998. Iteration 1 A*A^-1 deviation from orthogonality is 2.40D-15 for 1397 7. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2998. Iteration 1 A^-1*A deviation from orthogonality is 2.30D-15 for 2966 2199. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.86709688 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 0.001310687 -0.004260418 0.001128299 2 6 0.006563582 -0.000907265 -0.000567992 3 6 -0.000403412 -0.002200049 -0.000311558 4 6 -0.005035876 0.005469239 -0.001612759 5 6 -0.000536806 -0.000678711 0.001609261 6 6 -0.001715507 0.001823665 -0.002655394 7 6 0.005480947 0.004333216 -0.005866850 8 8 -0.000757003 -0.003254051 0.009356731 9 6 -0.000066593 -0.002993042 -0.001783735 10 1 0.000412053 -0.000592149 0.000379011 11 6 -0.000859977 0.001272716 0.002634045 12 6 0.000234776 -0.000562326 -0.000892987 13 6 0.000104002 -0.000395678 -0.001708160 14 6 -0.000608583 0.001118180 0.001096307 15 6 -0.000473155 -0.001091512 0.001864066 16 6 -0.000130500 -0.000400582 0.001852637 17 6 -0.002346701 -0.002176049 -0.000752907 18 6 0.000256089 0.000235750 -0.002733233 19 1 -0.001236889 -0.000303609 0.001781370 20 16 -0.001423940 0.001368693 -0.003413638 21 6 -0.001386953 0.000140722 -0.001569068 22 6 0.001815663 -0.000350117 0.001342953 23 16 0.002414356 -0.002602061 -0.000728943 24 6 -0.000263767 -0.001261826 0.000351602 25 6 0.000239325 0.001223428 0.000776259 26 1 -0.000286684 0.000079430 -0.000454480 27 1 0.000514963 -0.001904356 -0.000208603 28 1 0.002384526 0.000428970 -0.002693781 29 1 0.000738893 0.000336656 0.001200830 30 1 -0.000529256 0.000401986 -0.000291710 31 1 -0.000579096 0.001225036 0.000229627 32 1 0.000981365 -0.000463774 0.000340247 33 1 0.001183769 0.001085359 -0.000106530 34 1 -0.002178354 0.001243182 0.000809552 35 1 0.001017706 0.000478649 0.000787350 36 1 0.000297286 0.000231193 -0.001553067 37 1 0.000235458 0.000231085 -0.000213386 38 1 0.000445902 0.000193314 0.001144943 39 1 -0.003768489 0.002326896 -0.000450733 40 1 0.000106932 -0.000635617 -0.000912871 41 1 0.000534023 -0.000034359 -0.000340809 42 1 0.000424786 -0.001077569 -0.000830551 43 1 0.000252385 -0.000437356 -0.000105949 44 1 -0.000395041 0.000569329 0.000456255 45 1 0.000620535 0.000264705 0.000356328 46 1 -0.000777393 0.000524909 -0.000195773 47 1 0.000789664 0.000475460 -0.000325666 48 1 -0.000487559 0.000076381 0.001222461 49 1 0.000317498 -0.000289758 0.000002168 50 1 -0.001153076 0.000470521 0.000293589 51 1 -0.002193660 0.001617379 0.001309349 52 1 0.000008444 -0.000254222 -0.000252099 53 1 -0.000091345 -0.000119593 0.001207992 ------------------------------------------------------------------- Cartesian Forces: Max 0.009356731 RMS 0.001791228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009811650 RMS 0.001884891 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 1 3 2 DE= 1.48D-03 DEPred=-4.40D-03 R=-3.37D-01 Trust test=-3.37D-01 RLast= 5.24D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.62920. Iteration 1 RMS(Cart)= 0.06380540 RMS(Int)= 0.00084125 Iteration 2 RMS(Cart)= 0.00193955 RMS(Int)= 0.00004909 Iteration 3 RMS(Cart)= 0.00000143 RMS(Int)= 0.00004908 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96325 -0.00488 -0.01249 0.00000 -0.01251 2.95074 R2 2.94292 -0.00219 -0.00595 0.00000 -0.00594 2.93698 R3 2.06413 0.00025 0.00286 0.00000 0.00286 2.06699 R4 2.06567 0.00037 0.00020 0.00000 0.00020 2.06587 R5 2.86997 -0.00036 -0.00114 0.00000 -0.00115 2.86882 R6 2.05673 0.00254 0.00235 0.00000 0.00235 2.05908 R7 2.07239 -0.00088 -0.00024 0.00000 -0.00024 2.07215 R8 2.96682 0.00325 -0.01037 0.00000 -0.01039 2.95643 R9 2.97762 -0.00216 -0.01324 0.00000 -0.01325 2.96437 R10 2.07088 0.00014 0.00151 0.00000 0.00151 2.07239 R11 2.88649 0.00211 -0.00044 0.00000 -0.00034 2.88615 R12 2.52738 0.00108 0.00221 0.00000 0.00222 2.52961 R13 2.92790 0.00069 0.00180 0.00000 0.00180 2.92970 R14 2.89467 0.00173 -0.00086 0.00000 -0.00086 2.89381 R15 2.92691 -0.00035 -0.00747 0.00000 -0.00750 2.91941 R16 2.06516 0.00027 0.00420 0.00000 0.00420 2.06936 R17 2.06944 0.00019 -0.00033 0.00000 -0.00033 2.06911 R18 2.30704 0.00981 0.00613 0.00000 0.00613 2.31316 R19 2.94289 0.00309 -0.00423 0.00000 -0.00433 2.93856 R20 2.05140 0.00058 0.00257 0.00000 0.00257 2.05397 R21 2.83912 -0.00325 -0.00061 0.00000 -0.00052 2.83859 R22 2.95763 0.00100 -0.00700 0.00000 -0.00700 2.95063 R23 2.06376 0.00019 0.00022 0.00000 0.00022 2.06398 R24 2.06261 0.00012 0.00323 0.00000 0.00323 2.06583 R25 2.97323 0.00058 -0.00005 0.00000 -0.00005 2.97318 R26 2.99767 0.00192 -0.00574 0.00000 -0.00572 2.99195 R27 2.06044 0.00162 0.00419 0.00000 0.00419 2.06462 R28 2.93071 -0.00093 -0.00539 0.00000 -0.00536 2.92535 R29 2.95064 0.00056 -0.00037 0.00000 -0.00037 2.95027 R30 2.94990 -0.00135 -0.00301 0.00000 -0.00304 2.94687 R31 3.56827 -0.00312 -0.00985 0.00000 -0.00986 3.55842 R32 3.60104 -0.00019 -0.01136 0.00000 -0.01137 3.58967 R33 2.89619 -0.00082 -0.00170 0.00000 -0.00173 2.89446 R34 2.06280 0.00113 0.00317 0.00000 0.00317 2.06596 R35 2.05999 0.00110 0.00273 0.00000 0.00273 2.06272 R36 2.92517 -0.00364 -0.00823 0.00000 -0.00825 2.91692 R37 2.06814 0.00037 0.00104 0.00000 0.00104 2.06918 R38 2.07359 -0.00068 0.00051 0.00000 0.00051 2.07410 R39 2.05113 0.00414 0.00636 0.00000 0.00636 2.05750 R40 2.07073 -0.00006 0.00099 0.00000 0.00099 2.07173 R41 2.06970 0.00019 0.00098 0.00000 0.00098 2.07068 R42 2.05699 0.00134 0.00291 0.00000 0.00291 2.05989 R43 2.06014 0.00015 0.00321 0.00000 0.00321 2.06335 R44 3.46086 -0.00125 -0.01197 0.00000 -0.01197 3.44889 R45 2.88046 -0.00222 -0.00521 0.00000 -0.00521 2.87525 R46 2.06863 -0.00035 0.00007 0.00000 0.00007 2.06871 R47 2.06639 -0.00010 0.00091 0.00000 0.00091 2.06730 R48 3.46656 -0.00095 -0.01193 0.00000 -0.01192 3.45464 R49 2.06581 0.00006 0.00104 0.00000 0.00104 2.06685 R50 2.06903 -0.00043 0.00015 0.00000 0.00015 2.06918 R51 2.06350 -0.00093 0.00149 0.00000 0.00149 2.06499 R52 2.07025 -0.00016 0.00086 0.00000 0.00086 2.07111 R53 2.06676 0.00078 0.00055 0.00000 0.00055 2.06731 R54 2.05814 -0.00263 0.00021 0.00000 0.00021 2.05836 R55 2.07070 0.00002 0.00064 0.00000 0.00064 2.07134 R56 2.06988 0.00058 0.00005 0.00000 0.00005 2.06993 A1 1.82119 0.00151 0.00123 0.00000 0.00143 1.82262 A2 1.94085 -0.00107 0.00077 0.00000 0.00073 1.94158 A3 1.97788 -0.00061 -0.00432 0.00000 -0.00439 1.97349 A4 1.91086 0.00035 0.00612 0.00000 0.00606 1.91691 A5 1.96273 -0.00093 0.00086 0.00000 0.00081 1.96353 A6 1.85161 0.00071 -0.00415 0.00000 -0.00411 1.84750 A7 1.79577 -0.00060 0.00381 0.00000 0.00398 1.79975 A8 1.98012 -0.00118 -0.00998 0.00000 -0.01002 1.97010 A9 1.94928 -0.00039 -0.00365 0.00000 -0.00368 1.94560 A10 1.95502 0.00204 0.00917 0.00000 0.00909 1.96411 A11 1.93928 -0.00058 -0.00554 0.00000 -0.00558 1.93371 A12 1.84727 0.00068 0.00571 0.00000 0.00575 1.85302 A13 1.77918 0.00172 0.00423 0.00000 0.00421 1.78339 A14 1.99671 -0.00865 -0.02626 0.00000 -0.02620 1.97051 A15 1.93228 0.00189 -0.00615 0.00000 -0.00621 1.92607 A16 1.98642 0.00592 0.01344 0.00000 0.01343 1.99985 A17 1.93151 -0.00227 0.00128 0.00000 0.00136 1.93286 A18 1.84016 0.00133 0.01230 0.00000 0.01240 1.85256 A19 1.84614 0.00308 0.01102 0.00000 0.01123 1.85737 A20 2.21327 -0.00677 -0.00656 0.00000 -0.00672 2.20655 A21 2.17485 0.00313 -0.00728 0.00000 -0.00730 2.16755 A22 1.66706 -0.00347 0.00577 0.00000 0.00592 1.67298 A23 1.92482 0.00147 0.00387 0.00000 0.00385 1.92867 A24 1.99297 0.00287 -0.00562 0.00000 -0.00571 1.98727 A25 1.96290 0.00158 -0.00399 0.00000 -0.00406 1.95884 A26 2.03900 0.00236 0.00535 0.00000 0.00531 2.04431 A27 1.87227 -0.00424 -0.00443 0.00000 -0.00436 1.86791 A28 2.14011 -0.00045 -0.00903 0.00000 -0.00896 2.13115 A29 1.88097 0.00123 0.00342 0.00000 0.00339 1.88435 A30 1.86848 -0.00103 0.00729 0.00000 0.00727 1.87575 A31 1.78457 0.00127 0.01366 0.00000 0.01360 1.79817 A32 1.90426 -0.00062 -0.00129 0.00000 -0.00130 1.90295 A33 1.86922 -0.00022 -0.01597 0.00000 -0.01597 1.85326 A34 2.06307 0.00084 0.00884 0.00000 0.00897 2.07203 A35 2.16956 -0.00622 -0.01446 0.00000 -0.01449 2.15507 A36 2.01674 0.00568 0.01247 0.00000 0.01260 2.02933 A37 2.05503 0.00368 0.00762 0.00000 0.00755 2.06258 A38 2.21412 -0.00725 -0.01149 0.00000 -0.01133 2.20279 A39 2.00338 0.00350 0.00181 0.00000 0.00178 2.00515 A40 1.94469 0.00490 0.00681 0.00000 0.00707 1.95176 A41 1.94983 -0.00169 -0.00668 0.00000 -0.00668 1.94315 A42 1.92818 -0.00253 -0.01051 0.00000 -0.01056 1.91762 A43 1.94896 -0.00458 -0.01107 0.00000 -0.01119 1.93777 A44 1.83890 0.00304 0.02050 0.00000 0.02044 1.85934 A45 1.84762 0.00086 0.00179 0.00000 0.00182 1.84943 A46 1.99958 -0.00259 -0.00646 0.00000 -0.00643 1.99316 A47 1.95951 0.00270 0.00124 0.00000 0.00127 1.96078 A48 1.84251 0.00092 0.00413 0.00000 0.00411 1.84662 A49 1.95328 -0.00188 -0.00519 0.00000 -0.00521 1.94807 A50 1.83093 0.00108 0.00431 0.00000 0.00433 1.83526 A51 1.86411 0.00002 0.00363 0.00000 0.00361 1.86772 A52 1.90034 0.00090 0.01777 0.00000 0.01776 1.91810 A53 2.01593 -0.00161 -0.00698 0.00000 -0.00704 2.00888 A54 1.74818 0.00183 0.00941 0.00000 0.00939 1.75757 A55 1.96026 -0.00096 -0.00612 0.00000 -0.00606 1.95420 A56 1.92248 0.00005 -0.01569 0.00000 -0.01567 1.90681 A57 1.90470 0.00014 0.00198 0.00000 0.00204 1.90675 A58 1.95615 -0.00023 -0.00250 0.00000 -0.00243 1.95372 A59 1.88401 -0.00005 -0.00113 0.00000 -0.00110 1.88291 A60 1.96586 0.00323 0.01200 0.00000 0.01199 1.97785 A61 1.94467 -0.00014 -0.01203 0.00000 -0.01204 1.93263 A62 1.86601 -0.00222 -0.00172 0.00000 -0.00174 1.86428 A63 1.84483 -0.00059 0.00536 0.00000 0.00538 1.85022 A64 1.96566 -0.00048 -0.00203 0.00000 -0.00202 1.96364 A65 1.90756 0.00091 0.01439 0.00000 0.01439 1.92195 A66 1.89353 0.00005 0.01438 0.00000 0.01439 1.90792 A67 1.90290 -0.00010 -0.00571 0.00000 -0.00569 1.89721 A68 1.93817 -0.00039 -0.01069 0.00000 -0.01069 1.92748 A69 1.85243 0.00006 -0.01081 0.00000 -0.01070 1.84173 A70 1.95528 -0.00047 -0.00214 0.00000 -0.00213 1.95315 A71 1.90607 0.00030 0.00373 0.00000 0.00372 1.90979 A72 1.90847 0.00028 0.00342 0.00000 0.00342 1.91189 A73 1.91309 -0.00090 -0.00515 0.00000 -0.00515 1.90793 A74 1.93192 0.00063 0.00023 0.00000 0.00022 1.93214 A75 1.84568 0.00019 0.00009 0.00000 0.00010 1.84577 A76 1.98102 0.00063 -0.00020 0.00000 -0.00013 1.98089 A77 1.93423 -0.00034 0.00770 0.00000 0.00767 1.94190 A78 1.88872 0.00055 0.00685 0.00000 0.00683 1.89555 A79 1.89860 0.00056 -0.00277 0.00000 -0.00278 1.89582 A80 1.91525 -0.00208 -0.00622 0.00000 -0.00624 1.90901 A81 1.84080 0.00065 -0.00600 0.00000 -0.00596 1.83484 A82 1.91218 0.00060 0.00498 0.00000 0.00499 1.91717 A83 1.95668 -0.00037 0.00343 0.00000 0.00343 1.96011 A84 1.93238 0.00036 0.00513 0.00000 0.00514 1.93752 A85 1.86876 -0.00016 -0.00204 0.00000 -0.00203 1.86673 A86 1.88186 -0.00009 -0.00372 0.00000 -0.00371 1.87815 A87 1.90944 -0.00035 -0.00840 0.00000 -0.00840 1.90104 A88 1.69958 0.00089 -0.00275 0.00000 -0.00276 1.69683 A89 1.86352 0.00013 0.00005 0.00000 0.00005 1.86357 A90 1.87519 -0.00006 0.01165 0.00000 0.01164 1.88683 A91 1.93412 -0.00059 -0.00401 0.00000 -0.00401 1.93011 A92 1.95482 -0.00016 -0.00377 0.00000 -0.00376 1.95106 A93 1.93460 0.00052 0.00271 0.00000 0.00271 1.93731 A94 1.90080 0.00013 -0.00629 0.00000 -0.00629 1.89451 A95 1.87957 -0.00039 0.00111 0.00000 0.00112 1.88070 A96 1.92747 0.00132 0.00254 0.00000 0.00254 1.93001 A97 1.95757 -0.00081 -0.00350 0.00000 -0.00348 1.95408 A98 1.92962 -0.00062 -0.00487 0.00000 -0.00487 1.92474 A99 1.86774 0.00032 0.01259 0.00000 0.01258 1.88032 A100 1.90113 0.00012 -0.00762 0.00000 -0.00762 1.89351 A101 1.72419 0.00015 -0.00525 0.00000 -0.00525 1.71894 A102 1.98833 0.00126 0.00203 0.00000 0.00203 1.99037 A103 1.92701 -0.00109 0.00451 0.00000 0.00452 1.93153 A104 1.90193 0.00133 0.00304 0.00000 0.00305 1.90497 A105 1.88092 -0.00019 -0.00479 0.00000 -0.00479 1.87613 A106 1.87788 -0.00107 -0.00509 0.00000 -0.00509 1.87278 A107 1.88459 -0.00032 -0.00014 0.00000 -0.00013 1.88446 A108 1.97089 0.00202 0.00534 0.00000 0.00534 1.97623 A109 1.92915 -0.00096 0.00310 0.00000 0.00310 1.93225 A110 1.89740 0.00122 0.00531 0.00000 0.00532 1.90272 A111 1.90009 -0.00071 -0.01088 0.00000 -0.01089 1.88920 A112 1.88739 -0.00128 -0.00518 0.00000 -0.00517 1.88222 A113 1.87614 -0.00040 0.00198 0.00000 0.00200 1.87814 D1 0.02497 0.00146 0.03458 0.00000 0.03455 0.05952 D2 -2.09085 0.00000 0.02636 0.00000 0.02633 -2.06453 D3 2.10632 0.00023 0.02850 0.00000 0.02851 2.13483 D4 -2.03342 0.00071 0.02623 0.00000 0.02620 -2.00722 D5 2.13395 -0.00075 0.01801 0.00000 0.01797 2.15192 D6 0.04794 -0.00052 0.02015 0.00000 0.02015 0.06809 D7 2.16576 0.00098 0.03396 0.00000 0.03397 2.19973 D8 0.04995 -0.00048 0.02574 0.00000 0.02574 0.07568 D9 -2.03607 -0.00025 0.02788 0.00000 0.02792 -2.00815 D10 -0.57279 -0.00090 -0.01634 0.00000 -0.01633 -0.58912 D11 1.57930 0.00278 -0.01145 0.00000 -0.01143 1.56788 D12 -2.62792 -0.00003 -0.01738 0.00000 -0.01743 -2.64534 D13 1.50606 -0.00115 -0.01172 0.00000 -0.01169 1.49436 D14 -2.62503 0.00252 -0.00683 0.00000 -0.00679 -2.63182 D15 -0.54907 -0.00029 -0.01275 0.00000 -0.01279 -0.56186 D16 -2.72346 -0.00061 -0.01235 0.00000 -0.01236 -2.73582 D17 -0.57137 0.00306 -0.00746 0.00000 -0.00745 -0.57882 D18 1.50459 0.00025 -0.01338 0.00000 -0.01345 1.49114 D19 0.55833 -0.00109 -0.04400 0.00000 -0.04393 0.51440 D20 -2.26137 -0.00030 -0.03437 0.00000 -0.03439 -2.29577 D21 2.69117 -0.00181 -0.04874 0.00000 -0.04868 2.64248 D22 -0.12853 -0.00102 -0.03912 0.00000 -0.03915 -0.16768 D23 -1.52996 -0.00001 -0.03922 0.00000 -0.03919 -1.56915 D24 1.93352 0.00078 -0.02959 0.00000 -0.02965 1.90387 D25 0.87704 -0.00251 -0.01156 0.00000 -0.01154 0.86550 D26 -1.15491 -0.00308 -0.01098 0.00000 -0.01093 -1.16584 D27 3.01874 -0.00066 -0.00417 0.00000 -0.00414 3.01461 D28 -1.28201 0.00367 0.01045 0.00000 0.01037 -1.27165 D29 2.96922 0.00309 0.01103 0.00000 0.01097 2.98020 D30 0.85970 0.00551 0.01783 0.00000 0.01777 0.87746 D31 2.93272 -0.00039 -0.01582 0.00000 -0.01586 2.91687 D32 0.90077 -0.00097 -0.01524 0.00000 -0.01525 0.88552 D33 -1.20876 0.00145 -0.00844 0.00000 -0.00845 -1.21721 D34 -1.48499 0.00097 -0.00200 0.00000 -0.00207 -1.48706 D35 2.73853 -0.00156 -0.01747 0.00000 -0.01752 2.72100 D36 0.73286 -0.00140 -0.00424 0.00000 -0.00428 0.72858 D37 0.55093 0.00131 -0.00593 0.00000 -0.00586 0.54507 D38 -1.50873 -0.00123 -0.02140 0.00000 -0.02131 -1.53005 D39 2.76879 -0.00106 -0.00818 0.00000 -0.00807 2.76072 D40 2.67099 0.00291 0.01295 0.00000 0.01286 2.68385 D41 0.61132 0.00038 -0.00252 0.00000 -0.00260 0.60873 D42 -1.39434 0.00054 0.01071 0.00000 0.01065 -1.38370 D43 -0.89502 0.00287 0.03505 0.00000 0.03497 -0.86005 D44 1.10572 0.00325 0.04106 0.00000 0.04103 1.14675 D45 -3.00116 0.00071 0.03577 0.00000 0.03574 -2.96542 D46 1.93375 -0.00024 0.02575 0.00000 0.02572 1.95947 D47 -2.34869 0.00015 0.03177 0.00000 0.03178 -2.31691 D48 -0.17239 -0.00239 0.02648 0.00000 0.02649 -0.14590 D49 3.06004 -0.00363 -0.03948 0.00000 -0.03953 3.02051 D50 0.08383 -0.00350 -0.02506 0.00000 -0.02520 0.05863 D51 0.29736 -0.00218 -0.03138 0.00000 -0.03151 0.26585 D52 -2.67886 -0.00205 -0.01696 0.00000 -0.01717 -2.69603 D53 1.00266 -0.00157 0.00060 0.00000 0.00067 1.00333 D54 -1.11649 -0.00139 0.00202 0.00000 0.00209 -1.11440 D55 3.09959 -0.00116 -0.00240 0.00000 -0.00232 3.09727 D56 -0.83501 0.00100 -0.00632 0.00000 -0.00639 -0.84140 D57 -2.95417 0.00118 -0.00490 0.00000 -0.00497 -2.95914 D58 1.26192 0.00141 -0.00932 0.00000 -0.00938 1.25253 D59 -3.10030 0.00009 -0.00688 0.00000 -0.00688 -3.10718 D60 1.06373 0.00027 -0.00545 0.00000 -0.00546 1.05827 D61 -1.00337 0.00050 -0.00987 0.00000 -0.00987 -1.01324 D62 -0.98479 0.00047 -0.02446 0.00000 -0.02452 -1.00931 D63 -3.11808 0.00066 -0.01640 0.00000 -0.01647 -3.13455 D64 1.10978 0.00097 -0.02390 0.00000 -0.02396 1.08582 D65 0.93850 -0.00047 -0.01738 0.00000 -0.01732 0.92118 D66 -1.19480 -0.00027 -0.00932 0.00000 -0.00926 -1.20406 D67 3.03306 0.00004 -0.01681 0.00000 -0.01675 3.01631 D68 -3.12326 -0.00018 -0.02256 0.00000 -0.02256 3.13737 D69 1.02663 0.00001 -0.01450 0.00000 -0.01450 1.01213 D70 -1.02869 0.00032 -0.02199 0.00000 -0.02199 -1.05068 D71 -1.64938 -0.00331 -0.01255 0.00000 -0.01256 -1.66194 D72 1.78154 -0.00556 -0.04599 0.00000 -0.04599 1.73555 D73 0.45632 -0.00083 -0.00186 0.00000 -0.00186 0.45446 D74 -2.39594 -0.00308 -0.03529 0.00000 -0.03529 -2.43124 D75 2.43166 -0.00072 -0.01397 0.00000 -0.01398 2.41768 D76 -0.42060 -0.00297 -0.04740 0.00000 -0.04741 -0.46801 D77 -2.39524 0.00064 -0.02262 0.00000 -0.02269 -2.41793 D78 -0.17119 -0.00118 -0.02126 0.00000 -0.02129 -0.19248 D79 1.87134 -0.00059 -0.01617 0.00000 -0.01615 1.85519 D80 1.02878 -0.00090 -0.05492 0.00000 -0.05497 0.97381 D81 -3.03036 -0.00272 -0.05357 0.00000 -0.05357 -3.08393 D82 -0.98783 -0.00212 -0.04848 0.00000 -0.04842 -1.03625 D83 1.87694 -0.00468 -0.06189 0.00000 -0.06191 1.81504 D84 -0.31650 -0.00110 -0.04739 0.00000 -0.04744 -0.36394 D85 -2.36839 0.00052 -0.03893 0.00000 -0.03888 -2.40727 D86 -1.10347 -0.00461 -0.04844 0.00000 -0.04851 -1.15198 D87 2.98627 -0.00102 -0.03394 0.00000 -0.03404 2.95223 D88 0.93438 0.00059 -0.02548 0.00000 -0.02548 0.90890 D89 -0.89828 0.00043 0.03050 0.00000 0.03036 -0.86792 D90 3.13166 0.00293 0.04242 0.00000 0.04229 -3.10923 D91 1.10700 0.00099 0.03496 0.00000 0.03487 1.14187 D92 1.29564 -0.00156 0.01844 0.00000 0.01840 1.31404 D93 -0.95760 0.00095 0.03036 0.00000 0.03033 -0.92727 D94 -2.98226 -0.00100 0.02290 0.00000 0.02291 -2.95935 D95 -2.98978 -0.00104 0.02653 0.00000 0.02650 -2.96328 D96 1.04016 0.00147 0.03845 0.00000 0.03843 1.07859 D97 -0.98450 -0.00048 0.03099 0.00000 0.03100 -0.95349 D98 1.01774 -0.00021 0.02675 0.00000 0.02672 1.04445 D99 -1.23755 0.00196 0.02646 0.00000 0.02646 -1.21108 D100 2.91864 0.00241 0.03880 0.00000 0.03885 2.95749 D101 -3.00910 -0.00042 0.01816 0.00000 0.01811 -2.99099 D102 1.01880 0.00174 0.01787 0.00000 0.01786 1.03666 D103 -1.10820 0.00220 0.03020 0.00000 0.03024 -1.07796 D104 -0.99428 -0.00069 0.02236 0.00000 0.02231 -0.97198 D105 3.03362 0.00147 0.02207 0.00000 0.02205 3.05567 D106 0.90662 0.00193 0.03441 0.00000 0.03443 0.94106 D107 1.75717 -0.00303 -0.01171 0.00000 -0.01169 1.74548 D108 -2.37805 -0.00338 -0.02914 0.00000 -0.02911 -2.40716 D109 -0.34803 -0.00230 -0.01631 0.00000 -0.01630 -0.36432 D110 -0.51996 -0.00014 0.00067 0.00000 0.00067 -0.51929 D111 1.62801 -0.00049 -0.01676 0.00000 -0.01675 1.61126 D112 -2.62515 0.00059 -0.00393 0.00000 -0.00394 -2.62909 D113 -2.51443 -0.00048 -0.00388 0.00000 -0.00389 -2.51832 D114 -0.36646 -0.00083 -0.02131 0.00000 -0.02131 -0.38777 D115 1.66356 0.00025 -0.00848 0.00000 -0.00850 1.65506 D116 -2.63497 -0.00119 -0.03701 0.00000 -0.03700 -2.67198 D117 -0.49252 -0.00027 -0.03489 0.00000 -0.03489 -0.52741 D118 1.51790 0.00065 -0.03386 0.00000 -0.03387 1.48402 D119 -0.44130 -0.00215 -0.02356 0.00000 -0.02357 -0.46486 D120 1.70116 -0.00123 -0.02145 0.00000 -0.02145 1.67970 D121 -2.57161 -0.00031 -0.02042 0.00000 -0.02044 -2.59205 D122 1.69579 -0.00265 -0.04602 0.00000 -0.04600 1.64979 D123 -2.44494 -0.00172 -0.04391 0.00000 -0.04389 -2.48883 D124 -0.43452 -0.00080 -0.04288 0.00000 -0.04288 -0.47740 D125 -0.93512 0.00062 0.02726 0.00000 0.02730 -0.90781 D126 -3.00728 0.00066 0.02431 0.00000 0.02436 -2.98292 D127 1.13821 0.00111 0.02901 0.00000 0.02906 1.16727 D128 -2.93494 -0.00130 0.00863 0.00000 0.00862 -2.92632 D129 1.27608 -0.00126 0.00569 0.00000 0.00568 1.28176 D130 -0.86161 -0.00081 0.01039 0.00000 0.01037 -0.85124 D131 1.18863 -0.00021 0.02507 0.00000 0.02503 1.21366 D132 -0.88353 -0.00018 0.02212 0.00000 0.02209 -0.86144 D133 -3.02123 0.00028 0.02682 0.00000 0.02678 -2.99444 D134 -0.49408 -0.00120 -0.01040 0.00000 -0.01041 -0.50449 D135 1.62373 -0.00100 -0.00889 0.00000 -0.00889 1.61485 D136 -2.64684 -0.00041 -0.00570 0.00000 -0.00573 -2.65258 D137 -2.60742 -0.00087 0.00109 0.00000 0.00109 -2.60633 D138 -0.48961 -0.00068 0.00260 0.00000 0.00262 -0.48700 D139 1.52300 -0.00009 0.00579 0.00000 0.00577 1.52877 D140 1.66804 0.00117 0.00185 0.00000 0.00187 1.66991 D141 -2.49733 0.00137 0.00337 0.00000 0.00339 -2.49394 D142 -0.48472 0.00196 0.00655 0.00000 0.00654 -0.47818 D143 2.46549 0.00229 0.00941 0.00000 0.00940 2.47489 D144 -1.66275 0.00188 -0.00205 0.00000 -0.00204 -1.66478 D145 0.35802 -0.00116 -0.00709 0.00000 -0.00708 0.35094 D146 -1.98489 -0.00020 0.00009 0.00000 0.00013 -1.98476 D147 2.14216 -0.00043 -0.00330 0.00000 -0.00331 2.13885 D148 0.06840 0.00110 0.00874 0.00000 0.00873 0.07713 D149 1.09242 0.00200 0.00501 0.00000 0.00501 1.09743 D150 -3.06794 0.00076 -0.00035 0.00000 -0.00035 -3.06829 D151 -1.05600 0.00132 0.00375 0.00000 0.00374 -1.05225 D152 -1.02804 0.00122 -0.00789 0.00000 -0.00791 -1.03595 D153 1.09478 -0.00001 -0.01325 0.00000 -0.01327 1.08152 D154 3.10673 0.00054 -0.00915 0.00000 -0.00918 3.09755 D155 -3.06307 0.00143 0.01438 0.00000 0.01440 -3.04866 D156 -0.94024 0.00020 0.00903 0.00000 0.00905 -0.93119 D157 1.07170 0.00075 0.01312 0.00000 0.01314 1.08484 D158 -0.58088 -0.00007 0.01414 0.00000 0.01412 -0.56676 D159 -2.74286 -0.00049 0.00638 0.00000 0.00635 -2.73650 D160 1.53463 -0.00045 0.01829 0.00000 0.01829 1.55292 D161 -2.69967 0.00047 0.01438 0.00000 0.01437 -2.68530 D162 1.42154 0.00006 0.00662 0.00000 0.00660 1.42814 D163 -0.58417 0.00010 0.01853 0.00000 0.01854 -0.56562 D164 1.55423 0.00041 0.01720 0.00000 0.01719 1.57142 D165 -0.60774 0.00000 0.00943 0.00000 0.00942 -0.59832 D166 -2.61345 0.00004 0.02135 0.00000 0.02136 -2.59208 D167 -0.77863 0.00035 0.00428 0.00000 0.00429 -0.77434 D168 -2.87862 0.00051 0.00242 0.00000 0.00244 -2.87618 D169 1.32989 0.00072 0.00530 0.00000 0.00530 1.33519 D170 0.90245 -0.00019 0.00483 0.00000 0.00483 0.90729 D171 -1.20610 0.00003 0.00858 0.00000 0.00858 -1.19753 D172 2.95297 -0.00051 0.01892 0.00000 0.01892 2.97190 D173 2.95058 -0.00027 0.01688 0.00000 0.01689 2.96746 D174 0.84202 -0.00006 0.02063 0.00000 0.02063 0.86265 D175 -1.28209 -0.00059 0.03097 0.00000 0.03098 -1.25111 D176 -1.20576 0.00015 0.00811 0.00000 0.00811 -1.19764 D177 2.96887 0.00037 0.01186 0.00000 0.01186 2.98073 D178 0.84476 -0.00016 0.02220 0.00000 0.02220 0.86696 D179 -0.58851 -0.00075 -0.00732 0.00000 -0.00733 -0.59584 D180 1.51870 0.00025 -0.00642 0.00000 -0.00642 1.51228 D181 -2.69641 0.00024 -0.01087 0.00000 -0.01085 -2.70726 Item Value Threshold Converged? Maximum Force 0.009812 0.000450 NO RMS Force 0.001885 0.000300 NO Maximum Displacement 0.345426 0.001800 NO RMS Displacement 0.064030 0.001200 NO Predicted change in Energy=-5.341991D-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 3.440157 -0.105023 1.741750 2 6 0 2.497247 -1.304615 1.409987 3 6 0 3.694423 0.578731 0.369411 4 6 0 2.379301 -1.242160 -0.102250 5 6 0 3.686333 -0.639057 -0.612680 6 6 0 2.640208 1.691887 0.037353 7 6 0 1.282713 1.366015 -0.624223 8 8 0 1.182096 1.465190 -1.840115 9 6 0 1.246886 -1.295423 -0.814062 10 1 0 1.305781 -1.124033 -1.885762 11 6 0 -0.147743 -1.357387 -0.259508 12 6 0 -0.879831 0.016958 -0.374492 13 6 0 -0.048938 1.237704 0.168449 14 6 0 -2.334597 -0.021944 0.249125 15 6 0 -2.371302 0.594145 1.681210 16 6 0 -1.038417 0.440386 2.420012 17 6 0 0.104934 1.194489 1.708204 18 6 0 -0.759065 2.566495 -0.240736 19 1 0 -0.995695 0.203745 -1.444704 20 16 0 -3.485628 0.915394 -0.909467 21 6 0 -4.931872 -0.184081 -0.735016 22 6 0 -4.411006 -1.611272 -0.817669 23 16 0 -3.046704 -1.777520 0.387755 24 6 0 4.902701 -1.561849 -0.343539 25 6 0 3.742363 -0.243152 -2.090895 26 1 0 4.387511 -0.450882 2.165195 27 1 0 3.016424 0.581748 2.479248 28 1 0 1.530457 -1.233707 1.907539 29 1 0 2.934714 -2.258741 1.727239 30 1 0 4.672694 1.074347 0.365584 31 1 0 3.098360 2.390616 -0.670476 32 1 0 2.462344 2.260710 0.955866 33 1 0 -0.149701 -1.717373 0.771672 34 1 0 -0.742833 -2.075506 -0.829807 35 1 0 -2.621500 1.657012 1.627042 36 1 0 -3.179026 0.132622 2.252215 37 1 0 -1.142320 0.820750 3.441515 38 1 0 -0.795956 -0.625197 2.522004 39 1 0 1.052408 0.742974 1.997812 40 1 0 0.151503 2.223284 2.084113 41 1 0 -0.089144 3.415647 -0.065143 42 1 0 -1.662667 2.748850 0.341032 43 1 0 -1.016007 2.562379 -1.301945 44 1 0 -5.630449 0.041181 -1.547202 45 1 0 -5.437704 -0.005961 0.218487 46 1 0 -4.053688 -1.832286 -1.827485 47 1 0 -5.180612 -2.343989 -0.553512 48 1 0 4.955184 -1.942143 0.679551 49 1 0 5.841310 -1.033981 -0.547370 50 1 0 4.850708 -2.427650 -1.010221 51 1 0 2.923237 0.408386 -2.392501 52 1 0 3.726943 -1.132623 -2.731252 53 1 0 4.681291 0.287241 -2.283015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4852094 0.1492513 0.1443916 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 2531.7703355651 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 = 2531.6893960848 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999946 0.010303 0.000078 -0.001141 Ang= 1.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 -0.016328 -0.000235 0.001972 Ang= -1.88 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= 26676972. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.23D-15 for 2380 1493. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.55D-15 for 2272 1531. Error on total polarization charges = 0.01148 SCF Done: E(RB3LYP) = -1651.86981240 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 -0.000307459 -0.000203097 0.000109410 2 6 0.001025773 0.000201741 -0.000610130 3 6 0.000050905 0.001738238 -0.004154372 4 6 -0.001431316 0.000884564 0.000561345 5 6 -0.001817463 0.000323447 0.001671943 6 6 0.002236781 0.001992639 0.002538983 7 6 0.002931821 -0.000394959 -0.002094064 8 8 0.000401146 -0.000836511 0.003807164 9 6 0.000911875 -0.001516192 -0.001611095 10 1 -0.000539380 -0.000074184 -0.000415155 11 6 -0.003334120 0.001323642 0.001300998 12 6 -0.001065696 -0.000140241 0.001924728 13 6 0.001707642 -0.002663966 -0.001684005 14 6 0.002599633 0.001135926 -0.000229293 15 6 0.000428812 0.000509637 -0.002872495 16 6 -0.000073253 -0.000105808 0.000442862 17 6 -0.001399130 0.002123605 -0.001447604 18 6 0.002512342 0.001559643 -0.000646136 19 1 -0.001079697 0.000365856 0.000461920 20 16 -0.000582395 0.000021299 -0.001064164 21 6 -0.000404645 -0.001947897 -0.002716474 22 6 0.000171310 -0.002657795 0.002424802 23 16 0.000361947 -0.000407627 -0.000727123 24 6 -0.000674966 -0.000271225 -0.000720802 25 6 0.000318565 -0.001139903 0.001766200 26 1 -0.000084465 -0.000799880 -0.000052772 27 1 0.000466961 -0.001083159 0.000311306 28 1 0.000071273 0.000364519 -0.000873277 29 1 0.000409610 0.000476505 0.000474144 30 1 0.000116626 -0.000498416 0.000177767 31 1 -0.001641767 -0.000527551 0.000059231 32 1 0.000175519 -0.000493067 -0.000542247 33 1 0.000328252 0.000523130 0.000149505 34 1 -0.000207881 0.000951650 -0.000050151 35 1 -0.000742593 -0.000168776 0.001330207 36 1 -0.000625355 -0.000664310 0.000108556 37 1 -0.000126971 -0.000397508 -0.000241366 38 1 0.000623223 -0.000194777 0.000819974 39 1 0.000058437 -0.001561230 0.000368975 40 1 0.000365605 -0.001085944 0.000105918 41 1 0.000225405 0.000105140 -0.000566435 42 1 -0.000265724 0.000508298 0.000614650 43 1 -0.000491547 0.000804995 -0.000174764 44 1 -0.000045668 0.001001390 0.001135414 45 1 0.000019974 0.000146383 0.000217967 46 1 -0.000145507 0.000228546 -0.000152182 47 1 0.000422630 0.001233796 -0.001063727 48 1 0.000092149 -0.000433587 0.000789888 49 1 0.000563537 -0.000686712 0.000113445 50 1 -0.000615933 0.000261835 0.000438579 51 1 -0.001170234 0.001690959 0.000225330 52 1 -0.000154307 0.000335200 -0.000406642 53 1 -0.000570276 0.000141740 0.000665263 ------------------------------------------------------------------- Cartesian Forces: Max 0.004154372 RMS 0.001160829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004040582 RMS 0.000884063 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00256 0.00281 0.00291 Eigenvalues --- 0.00334 0.00348 0.00451 0.00630 0.00762 Eigenvalues --- 0.00939 0.01194 0.01314 0.01455 0.01743 Eigenvalues --- 0.01802 0.02108 0.02567 0.02718 0.03175 Eigenvalues --- 0.03307 0.03573 0.03790 0.04013 0.04076 Eigenvalues --- 0.04099 0.04233 0.04279 0.04519 0.04596 Eigenvalues --- 0.04680 0.04769 0.04914 0.04947 0.05059 Eigenvalues --- 0.05131 0.05177 0.05241 0.05277 0.05398 Eigenvalues --- 0.05433 0.05539 0.05574 0.05604 0.05680 Eigenvalues --- 0.05853 0.05872 0.05908 0.06130 0.06319 Eigenvalues --- 0.06462 0.07038 0.07160 0.07394 0.07723 Eigenvalues --- 0.07805 0.08090 0.08157 0.08279 0.08488 Eigenvalues --- 0.08509 0.08909 0.09170 0.09463 0.09698 Eigenvalues --- 0.09938 0.10199 0.10693 0.10855 0.10867 Eigenvalues --- 0.10987 0.11277 0.11467 0.11814 0.12312 Eigenvalues --- 0.12508 0.13878 0.14980 0.15670 0.15862 Eigenvalues --- 0.15983 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16078 0.16878 0.17984 Eigenvalues --- 0.18474 0.19270 0.20011 0.20277 0.20608 Eigenvalues --- 0.20748 0.21507 0.21609 0.23273 0.24058 Eigenvalues --- 0.24210 0.24326 0.25080 0.25496 0.25615 Eigenvalues --- 0.25683 0.26198 0.26421 0.26662 0.27223 Eigenvalues --- 0.27481 0.27557 0.27698 0.28061 0.28648 Eigenvalues --- 0.28905 0.29016 0.29918 0.30029 0.30243 Eigenvalues --- 0.32365 0.33442 0.33572 0.33805 0.33833 Eigenvalues --- 0.33855 0.33872 0.33945 0.33990 0.34028 Eigenvalues --- 0.34030 0.34039 0.34069 0.34071 0.34085 Eigenvalues --- 0.34148 0.34165 0.34173 0.34183 0.34187 Eigenvalues --- 0.34191 0.34334 0.34353 0.34422 0.34426 Eigenvalues --- 0.34561 0.34781 0.34863 0.35084 0.35534 Eigenvalues --- 0.38103 0.54028 0.86253 RFO step: Lambda=-3.59135796D-03 EMin= 2.28469311D-03 Quartic linear search produced a step of 0.00200. Iteration 1 RMS(Cart)= 0.06908906 RMS(Int)= 0.00125294 Iteration 2 RMS(Cart)= 0.00258545 RMS(Int)= 0.00024091 Iteration 3 RMS(Cart)= 0.00000257 RMS(Int)= 0.00024090 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95074 -0.00164 0.00001 0.00371 0.00406 2.95480 R2 2.93698 -0.00075 0.00001 0.00118 0.00124 2.93822 R3 2.06699 -0.00063 0.00000 -0.00407 -0.00407 2.06291 R4 2.06587 0.00008 0.00000 0.00006 0.00006 2.06592 R5 2.86882 0.00082 0.00000 0.00422 0.00433 2.87315 R6 2.05908 0.00044 0.00000 -0.00125 -0.00126 2.05782 R7 2.07215 -0.00039 0.00000 -0.00096 -0.00096 2.07118 R8 2.95643 0.00396 0.00001 0.02469 0.02475 2.98117 R9 2.96437 0.00280 0.00002 0.02490 0.02465 2.98902 R10 2.07239 -0.00035 0.00000 -0.00223 -0.00223 2.07016 R11 2.88615 0.00123 0.00000 0.00210 0.00191 2.88806 R12 2.52961 0.00049 0.00000 -0.00103 -0.00059 2.52901 R13 2.92970 -0.00020 0.00000 -0.00224 -0.00224 2.92746 R14 2.89381 0.00160 0.00000 0.00653 0.00653 2.90034 R15 2.91941 0.00177 0.00001 0.01382 0.01342 2.93283 R16 2.06936 -0.00077 0.00000 -0.00548 -0.00548 2.06387 R17 2.06911 0.00034 0.00000 0.00131 0.00131 2.07042 R18 2.31316 0.00378 -0.00001 0.00032 0.00031 2.31347 R19 2.93856 0.00271 0.00000 0.01626 0.01628 2.95484 R20 2.05397 -0.00040 0.00000 -0.00314 -0.00314 2.05083 R21 2.83859 -0.00137 0.00000 -0.00518 -0.00510 2.83349 R22 2.95063 0.00404 0.00001 0.02169 0.02184 2.97248 R23 2.06398 -0.00005 0.00000 -0.00034 -0.00035 2.06364 R24 2.06583 -0.00071 0.00000 -0.00456 -0.00457 2.06126 R25 2.97318 0.00289 0.00000 0.01361 0.01326 2.98643 R26 2.99195 0.00396 0.00001 0.01961 0.01957 3.01152 R27 2.06462 0.00013 0.00000 -0.00263 -0.00263 2.06199 R28 2.92535 0.00045 0.00001 0.00545 0.00540 2.93075 R29 2.95027 0.00072 0.00000 0.00336 0.00336 2.95363 R30 2.94687 -0.00035 0.00000 0.00055 0.00060 2.94746 R31 3.55842 -0.00032 0.00001 0.00511 0.00512 3.56353 R32 3.58967 0.00075 0.00001 0.01142 0.01142 3.60108 R33 2.89446 -0.00092 0.00000 -0.00032 -0.00024 2.89422 R34 2.06596 -0.00052 0.00000 -0.00416 -0.00417 2.06180 R35 2.06272 0.00035 0.00000 -0.00082 -0.00082 2.06190 R36 2.91692 -0.00020 0.00001 0.00726 0.00730 2.92422 R37 2.06918 -0.00001 0.00000 -0.00079 -0.00079 2.06838 R38 2.07410 -0.00078 0.00000 -0.00286 -0.00286 2.07124 R39 2.05750 -0.00126 -0.00001 -0.01007 -0.01008 2.04742 R40 2.07173 -0.00011 0.00000 -0.00096 -0.00096 2.07076 R41 2.07068 0.00008 0.00000 -0.00042 -0.00042 2.07026 R42 2.05989 -0.00083 0.00000 -0.00506 -0.00506 2.05483 R43 2.06335 -0.00061 0.00000 -0.00422 -0.00422 2.05913 R44 3.44889 0.00089 0.00001 0.01239 0.01242 3.46131 R45 2.87525 -0.00047 0.00001 0.00227 0.00228 2.87753 R46 2.06871 -0.00028 0.00000 -0.00093 -0.00093 2.06778 R47 2.06730 -0.00019 0.00000 -0.00123 -0.00123 2.06607 R48 3.45464 0.00097 0.00001 0.01322 0.01323 3.46787 R49 2.06685 -0.00012 0.00000 -0.00110 -0.00110 2.06575 R50 2.06918 -0.00036 0.00000 -0.00121 -0.00121 2.06797 R51 2.06499 -0.00089 0.00000 -0.00377 -0.00377 2.06121 R52 2.07111 -0.00037 0.00000 -0.00180 -0.00180 2.06930 R53 2.06731 0.00053 0.00000 0.00128 0.00128 2.06859 R54 2.05836 -0.00195 0.00000 -0.00595 -0.00595 2.05240 R55 2.07134 -0.00017 0.00000 -0.00099 -0.00099 2.07035 R56 2.06993 0.00038 0.00000 0.00115 0.00115 2.07108 A1 1.82262 0.00089 0.00000 0.00144 0.00106 1.82368 A2 1.94158 -0.00069 0.00000 -0.00568 -0.00550 1.93609 A3 1.97349 -0.00025 0.00000 0.00087 0.00091 1.97440 A4 1.91691 0.00010 -0.00001 -0.00327 -0.00315 1.91377 A5 1.96353 -0.00065 0.00000 -0.00371 -0.00361 1.95992 A6 1.84750 0.00056 0.00000 0.00966 0.00961 1.85711 A7 1.79975 -0.00011 0.00000 -0.00201 -0.00232 1.79743 A8 1.97010 -0.00054 0.00001 0.00410 0.00412 1.97422 A9 1.94560 -0.00007 0.00000 -0.00149 -0.00132 1.94428 A10 1.96411 0.00069 -0.00001 -0.00086 -0.00073 1.96338 A11 1.93371 -0.00008 0.00001 0.00487 0.00493 1.93864 A12 1.85302 0.00010 -0.00001 -0.00428 -0.00433 1.84869 A13 1.78339 0.00011 -0.00001 -0.00202 -0.00205 1.78135 A14 1.97051 -0.00194 0.00003 0.01363 0.01321 1.98373 A15 1.92607 0.00065 0.00001 0.00622 0.00644 1.93250 A16 1.99985 0.00199 -0.00002 0.01222 0.01201 2.01186 A17 1.93286 -0.00077 0.00000 -0.00976 -0.00987 1.92299 A18 1.85256 -0.00006 -0.00001 -0.01926 -0.01891 1.83365 A19 1.85737 0.00077 -0.00001 -0.00825 -0.00860 1.84878 A20 2.20655 -0.00167 0.00001 -0.00314 -0.00220 2.20435 A21 2.16755 0.00082 0.00001 0.01212 0.01148 2.17903 A22 1.67298 -0.00166 -0.00001 -0.01038 -0.01054 1.66244 A23 1.92867 0.00093 0.00000 0.00131 0.00124 1.92992 A24 1.98727 0.00143 0.00001 0.01705 0.01720 2.00446 A25 1.95884 0.00059 0.00000 -0.00386 -0.00359 1.95524 A26 2.04431 0.00125 -0.00001 0.01003 0.00980 2.05411 A27 1.86791 -0.00223 0.00001 -0.01281 -0.01283 1.85508 A28 2.13115 0.00100 0.00001 0.02337 0.02121 2.15237 A29 1.88435 0.00006 0.00000 -0.00405 -0.00361 1.88074 A30 1.87575 -0.00077 -0.00001 -0.01465 -0.01379 1.86196 A31 1.79817 -0.00004 -0.00002 -0.00706 -0.00615 1.79202 A32 1.90295 -0.00086 0.00000 -0.01577 -0.01524 1.88772 A33 1.85326 0.00070 0.00002 0.02043 0.02019 1.87344 A34 2.07203 -0.00117 -0.00001 -0.01220 -0.01172 2.06031 A35 2.15507 -0.00001 0.00002 0.02009 0.01933 2.17440 A36 2.02933 0.00137 -0.00001 -0.00492 -0.00469 2.02465 A37 2.06258 0.00000 -0.00001 -0.00170 -0.00215 2.06043 A38 2.20279 -0.00004 0.00001 0.00364 0.00423 2.20702 A39 2.00515 0.00007 0.00000 0.00195 0.00150 2.00665 A40 1.95176 0.00251 -0.00001 0.00874 0.00816 1.95992 A41 1.94315 -0.00061 0.00001 -0.00495 -0.00480 1.93835 A42 1.91762 -0.00137 0.00001 0.00536 0.00560 1.92321 A43 1.93777 -0.00150 0.00001 -0.00296 -0.00284 1.93493 A44 1.85934 0.00047 -0.00002 -0.00574 -0.00557 1.85377 A45 1.84943 0.00041 0.00000 -0.00085 -0.00094 1.84849 A46 1.99316 -0.00063 0.00001 -0.00406 -0.00503 1.98813 A47 1.96078 0.00056 0.00000 -0.00973 -0.00951 1.95127 A48 1.84662 -0.00004 0.00000 0.00482 0.00505 1.85167 A49 1.94807 -0.00062 0.00001 -0.01236 -0.01233 1.93574 A50 1.83526 0.00062 -0.00001 0.01104 0.01125 1.84651 A51 1.86772 0.00021 0.00000 0.01464 0.01459 1.88231 A52 1.91810 -0.00081 -0.00002 -0.01852 -0.01854 1.89956 A53 2.00888 0.00144 0.00001 0.01619 0.01618 2.02507 A54 1.75757 -0.00078 -0.00001 -0.01375 -0.01352 1.74404 A55 1.95420 -0.00164 0.00001 -0.01450 -0.01482 1.93938 A56 1.90681 0.00338 0.00002 0.04573 0.04623 1.95304 A57 1.90675 -0.00127 0.00000 -0.01162 -0.01167 1.89508 A58 1.95372 0.00033 0.00000 -0.00123 -0.00157 1.95215 A59 1.88291 0.00082 0.00000 0.01541 0.01540 1.89832 A60 1.97785 0.00069 -0.00001 -0.00313 -0.00301 1.97484 A61 1.93263 -0.00018 0.00001 0.00856 0.00861 1.94124 A62 1.86428 -0.00085 0.00000 -0.00711 -0.00709 1.85719 A63 1.85022 -0.00090 -0.00001 -0.01298 -0.01300 1.83722 A64 1.96364 -0.00059 0.00000 -0.00500 -0.00524 1.95840 A65 1.92195 -0.00036 -0.00002 -0.01967 -0.01963 1.90231 A66 1.90792 -0.00045 -0.00002 -0.01378 -0.01366 1.89426 A67 1.89721 0.00061 0.00001 0.00729 0.00725 1.90445 A68 1.92748 0.00049 0.00001 0.01556 0.01550 1.94299 A69 1.84173 0.00035 0.00001 0.01697 0.01666 1.85840 A70 1.95315 0.00105 0.00000 0.00435 0.00448 1.95763 A71 1.90979 -0.00033 0.00000 -0.00379 -0.00381 1.90598 A72 1.91189 -0.00058 0.00000 -0.00695 -0.00708 1.90481 A73 1.90793 -0.00012 0.00001 0.00913 0.00911 1.91704 A74 1.93214 -0.00037 0.00000 -0.00513 -0.00517 1.92697 A75 1.84577 0.00030 0.00000 0.00229 0.00231 1.84808 A76 1.98089 0.00091 0.00000 -0.00304 -0.00319 1.97770 A77 1.94190 -0.00039 -0.00001 -0.00827 -0.00816 1.93374 A78 1.89555 -0.00062 -0.00001 -0.00827 -0.00830 1.88725 A79 1.89582 -0.00039 0.00000 0.00299 0.00293 1.89875 A80 1.90901 -0.00023 0.00001 0.00284 0.00291 1.91192 A81 1.83484 0.00071 0.00001 0.01530 0.01525 1.85009 A82 1.91717 0.00005 -0.00001 -0.00417 -0.00420 1.91297 A83 1.96011 0.00025 0.00000 -0.00006 -0.00006 1.96006 A84 1.93752 -0.00075 -0.00001 -0.00824 -0.00826 1.92927 A85 1.86673 -0.00027 0.00000 -0.00164 -0.00164 1.86509 A86 1.87815 0.00032 0.00000 0.00426 0.00424 1.88239 A87 1.90104 0.00043 0.00001 0.01038 0.01039 1.91144 A88 1.69683 0.00083 0.00000 0.00908 0.00904 1.70587 A89 1.86357 -0.00015 0.00000 -0.00150 -0.00152 1.86205 A90 1.88683 -0.00033 -0.00001 -0.01784 -0.01785 1.86898 A91 1.93011 -0.00027 0.00000 0.00279 0.00280 1.93291 A92 1.95106 0.00008 0.00000 0.00237 0.00230 1.95336 A93 1.93731 0.00028 0.00000 0.00241 0.00240 1.93971 A94 1.89451 0.00034 0.00001 0.01097 0.01095 1.90546 A95 1.88070 -0.00055 0.00000 -0.00263 -0.00265 1.87805 A96 1.93001 0.00071 0.00000 0.00460 0.00455 1.93456 A97 1.95408 -0.00021 0.00000 -0.00019 -0.00027 1.95381 A98 1.92474 -0.00020 0.00001 0.00359 0.00359 1.92834 A99 1.88032 -0.00016 -0.00001 -0.01919 -0.01924 1.86108 A100 1.89351 0.00038 0.00001 0.01310 0.01310 1.90660 A101 1.71894 0.00066 0.00001 0.01223 0.01217 1.73111 A102 1.99037 0.00021 0.00000 0.00054 0.00053 1.99089 A103 1.93153 -0.00132 -0.00001 -0.01329 -0.01330 1.91822 A104 1.90497 0.00087 0.00000 0.00400 0.00398 1.90896 A105 1.87613 0.00056 0.00001 0.00646 0.00646 1.88259 A106 1.87278 -0.00029 0.00001 0.00459 0.00458 1.87736 A107 1.88446 -0.00002 0.00000 -0.00195 -0.00196 1.88249 A108 1.97623 0.00067 -0.00001 0.00210 0.00210 1.97833 A109 1.93225 -0.00092 0.00000 -0.00900 -0.00902 1.92323 A110 1.90272 0.00051 -0.00001 -0.00131 -0.00134 1.90138 A111 1.88920 0.00031 0.00001 0.01138 0.01141 1.90061 A112 1.88222 -0.00039 0.00001 0.00310 0.00310 1.88532 A113 1.87814 -0.00022 0.00000 -0.00643 -0.00649 1.87165 D1 0.05952 0.00040 -0.00004 -0.03342 -0.03337 0.02615 D2 -2.06453 -0.00008 -0.00003 -0.03329 -0.03320 -2.09773 D3 2.13483 0.00021 -0.00003 -0.02956 -0.02954 2.10528 D4 -2.00722 0.00011 -0.00003 -0.02752 -0.02752 -2.03474 D5 2.15192 -0.00037 -0.00002 -0.02739 -0.02735 2.12457 D6 0.06809 -0.00008 -0.00002 -0.02366 -0.02369 0.04440 D7 2.19973 0.00005 -0.00004 -0.03651 -0.03659 2.16314 D8 0.07568 -0.00043 -0.00003 -0.03638 -0.03642 0.03927 D9 -2.00815 -0.00014 -0.00003 -0.03266 -0.03276 -2.04091 D10 -0.58912 -0.00039 0.00002 0.01751 0.01745 -0.57166 D11 1.56788 0.00105 0.00001 0.03836 0.03805 1.60593 D12 -2.64534 0.00015 0.00002 0.02712 0.02712 -2.61822 D13 1.49436 -0.00066 0.00001 0.01002 0.01004 1.50441 D14 -2.63182 0.00078 0.00001 0.03087 0.03064 -2.60119 D15 -0.56186 -0.00011 0.00001 0.01963 0.01971 -0.54215 D16 -2.73582 -0.00030 0.00001 0.01763 0.01772 -2.71810 D17 -0.57882 0.00114 0.00001 0.03848 0.03831 -0.54051 D18 1.49114 0.00025 0.00002 0.02724 0.02739 1.51853 D19 0.51440 0.00041 0.00005 0.04360 0.04363 0.55803 D20 -2.29577 0.00042 0.00004 0.03906 0.03939 -2.25638 D21 2.64248 0.00006 0.00006 0.04682 0.04675 2.68923 D22 -0.16768 0.00006 0.00005 0.04228 0.04250 -0.12518 D23 -1.56915 0.00059 0.00005 0.04415 0.04413 -1.52502 D24 1.90387 0.00060 0.00003 0.03961 0.03988 1.94375 D25 0.86550 -0.00043 0.00001 0.00710 0.00725 0.87275 D26 -1.16584 -0.00059 0.00001 0.01585 0.01577 -1.15007 D27 3.01461 0.00062 0.00000 0.01964 0.01951 3.03412 D28 -1.27165 0.00079 -0.00001 -0.01494 -0.01438 -1.28602 D29 2.98020 0.00063 -0.00001 -0.00619 -0.00586 2.97434 D30 0.87746 0.00184 -0.00002 -0.00240 -0.00212 0.87535 D31 2.91687 0.00004 0.00002 0.00891 0.00927 2.92613 D32 0.88552 -0.00012 0.00002 0.01765 0.01779 0.90331 D33 -1.21721 0.00109 0.00001 0.02145 0.02153 -1.19568 D34 -1.48706 0.00067 0.00000 0.06565 0.06615 -1.42091 D35 2.72100 -0.00004 0.00002 0.06227 0.06264 2.78364 D36 0.72858 -0.00050 0.00000 0.04783 0.04786 0.77644 D37 0.54507 0.00081 0.00001 0.08138 0.08186 0.62693 D38 -1.53005 0.00010 0.00003 0.07800 0.07834 -1.45170 D39 2.76072 -0.00036 0.00001 0.06356 0.06356 2.82428 D40 2.68385 0.00106 -0.00002 0.06273 0.06315 2.74699 D41 0.60873 0.00034 0.00000 0.05935 0.05964 0.66836 D42 -1.38370 -0.00012 -0.00001 0.04491 0.04485 -1.33884 D43 -0.86005 0.00047 -0.00004 -0.02918 -0.02914 -0.88920 D44 1.14675 0.00086 -0.00005 -0.03406 -0.03401 1.11273 D45 -2.96542 -0.00069 -0.00004 -0.04707 -0.04704 -3.01246 D46 1.95947 -0.00014 -0.00003 -0.02830 -0.02817 1.93130 D47 -2.31691 0.00026 -0.00004 -0.03318 -0.03304 -2.34996 D48 -0.14590 -0.00129 -0.00003 -0.04619 -0.04607 -0.19197 D49 3.02051 -0.00038 0.00005 0.02155 0.02152 3.04203 D50 0.05863 -0.00060 0.00003 -0.00601 -0.00586 0.05277 D51 0.26585 -0.00024 0.00004 0.02052 0.02069 0.28654 D52 -2.69603 -0.00046 0.00002 -0.00704 -0.00669 -2.70272 D53 1.00333 -0.00079 0.00000 -0.00053 -0.00058 1.00275 D54 -1.11440 -0.00068 0.00000 0.00063 0.00058 -1.11382 D55 3.09727 -0.00041 0.00000 0.00855 0.00850 3.10577 D56 -0.84140 0.00040 0.00001 0.01309 0.01310 -0.82830 D57 -2.95914 0.00051 0.00001 0.01425 0.01427 -2.94487 D58 1.25253 0.00079 0.00001 0.02217 0.02219 1.27472 D59 -3.10718 0.00009 0.00001 0.01290 0.01295 -3.09423 D60 1.05827 0.00020 0.00001 0.01407 0.01411 1.07238 D61 -1.01324 0.00047 0.00001 0.02198 0.02204 -0.99121 D62 -1.00931 0.00048 0.00003 0.04484 0.04482 -0.96449 D63 -3.13455 0.00028 0.00002 0.03520 0.03520 -3.09936 D64 1.08582 0.00077 0.00003 0.04921 0.04918 1.13500 D65 0.92118 0.00015 0.00002 0.05012 0.05011 0.97129 D66 -1.20406 -0.00005 0.00001 0.04048 0.04048 -1.16358 D67 3.01631 0.00045 0.00002 0.05449 0.05447 3.07078 D68 3.13737 -0.00003 0.00003 0.04141 0.04151 -3.10430 D69 1.01213 -0.00023 0.00002 0.03177 0.03188 1.04402 D70 -1.05068 0.00027 0.00003 0.04578 0.04587 -1.00481 D71 -1.66194 -0.00126 0.00001 -0.10590 -0.10571 -1.76765 D72 1.73555 -0.00235 0.00005 -0.11890 -0.11894 1.61661 D73 0.45446 -0.00056 0.00000 -0.10231 -0.10213 0.35233 D74 -2.43124 -0.00165 0.00004 -0.11530 -0.11536 -2.54659 D75 2.41768 -0.00013 0.00002 -0.08876 -0.08820 2.32949 D76 -0.46801 -0.00122 0.00006 -0.10176 -0.10143 -0.56944 D77 -2.41793 0.00205 0.00003 0.01492 0.01601 -2.40192 D78 -0.19248 0.00027 0.00003 -0.00787 -0.00728 -0.19976 D79 1.85519 -0.00108 0.00002 -0.02298 -0.02250 1.83269 D80 0.97381 0.00133 0.00006 0.00331 0.00407 0.97788 D81 -3.08393 -0.00046 0.00006 -0.01948 -0.01922 -3.10315 D82 -1.03625 -0.00180 0.00006 -0.03459 -0.03444 -1.07069 D83 1.81504 -0.00096 0.00007 0.00265 0.00248 1.81752 D84 -0.36394 -0.00041 0.00006 0.00371 0.00373 -0.36021 D85 -2.40727 0.00031 0.00005 0.00442 0.00433 -2.40294 D86 -1.15198 -0.00116 0.00006 -0.02378 -0.02383 -1.17581 D87 2.95223 -0.00062 0.00004 -0.02272 -0.02258 2.92965 D88 0.90890 0.00010 0.00003 -0.02201 -0.02198 0.88692 D89 -0.86792 -0.00070 -0.00004 -0.02668 -0.02658 -0.89450 D90 -3.10923 0.00022 -0.00005 0.00303 0.00318 -3.10606 D91 1.14187 -0.00030 -0.00004 -0.01236 -0.01236 1.12950 D92 1.31404 -0.00076 -0.00002 -0.02887 -0.02893 1.28511 D93 -0.92727 0.00016 -0.00004 0.00084 0.00082 -0.92644 D94 -2.95935 -0.00036 -0.00003 -0.01456 -0.01472 -2.97407 D95 -2.96328 -0.00077 -0.00003 -0.03461 -0.03456 -2.99785 D96 1.07859 0.00015 -0.00005 -0.00490 -0.00481 1.07378 D97 -0.95349 -0.00037 -0.00004 -0.02029 -0.02035 -0.97384 D98 1.04445 0.00022 -0.00003 0.05698 0.05705 1.10150 D99 -1.21108 0.00026 -0.00003 0.06195 0.06180 -1.14928 D100 2.95749 0.00062 -0.00005 0.05484 0.05477 3.01226 D101 -2.99099 -0.00010 -0.00002 0.02878 0.02894 -2.96205 D102 1.03666 -0.00006 -0.00002 0.03375 0.03369 1.07035 D103 -1.07796 0.00030 -0.00004 0.02664 0.02666 -1.05130 D104 -0.97198 0.00020 -0.00003 0.04631 0.04646 -0.92552 D105 3.05567 0.00024 -0.00003 0.05128 0.05121 3.10688 D106 0.94106 0.00060 -0.00004 0.04417 0.04418 0.98523 D107 1.74548 -0.00107 0.00001 -0.06143 -0.06176 1.68372 D108 -2.40716 -0.00053 0.00003 -0.04107 -0.04133 -2.44848 D109 -0.36432 -0.00070 0.00002 -0.04892 -0.04919 -0.41351 D110 -0.51929 -0.00014 0.00000 -0.03680 -0.03669 -0.55598 D111 1.61126 0.00039 0.00002 -0.01644 -0.01626 1.59500 D112 -2.62909 0.00022 0.00000 -0.02429 -0.02412 -2.65321 D113 -2.51832 -0.00069 0.00000 -0.05201 -0.05204 -2.57036 D114 -0.38777 -0.00015 0.00003 -0.03164 -0.03160 -0.41938 D115 1.65506 -0.00032 0.00001 -0.03950 -0.03946 1.61559 D116 -2.67198 0.00028 0.00004 0.00898 0.00923 -2.66274 D117 -0.52741 0.00014 0.00004 0.00430 0.00453 -0.52288 D118 1.48402 0.00042 0.00004 0.01333 0.01356 1.49758 D119 -0.46486 -0.00108 0.00003 -0.01585 -0.01595 -0.48082 D120 1.67970 -0.00121 0.00003 -0.02052 -0.02066 1.65905 D121 -2.59205 -0.00094 0.00002 -0.01149 -0.01163 -2.60368 D122 1.64979 0.00125 0.00005 0.02439 0.02457 1.67436 D123 -2.48883 0.00112 0.00005 0.01972 0.01987 -2.46896 D124 -0.47740 0.00139 0.00005 0.02875 0.02889 -0.44850 D125 -0.90781 -0.00047 -0.00003 -0.05012 -0.05028 -0.95809 D126 -2.98292 -0.00032 -0.00003 -0.04524 -0.04540 -3.02831 D127 1.16727 -0.00051 -0.00003 -0.05265 -0.05279 1.11447 D128 -2.92632 -0.00046 -0.00001 -0.03998 -0.04001 -2.96634 D129 1.28176 -0.00031 -0.00001 -0.03510 -0.03513 1.24663 D130 -0.85124 -0.00050 -0.00001 -0.04251 -0.04253 -0.89377 D131 1.21366 0.00021 -0.00003 -0.04388 -0.04378 1.16988 D132 -0.86144 0.00036 -0.00003 -0.03900 -0.03889 -0.90033 D133 -2.99444 0.00017 -0.00003 -0.04640 -0.04629 -3.04073 D134 -0.50449 0.00008 0.00001 0.02180 0.02168 -0.48282 D135 1.61485 0.00021 0.00001 0.01376 0.01372 1.62857 D136 -2.65258 0.00017 0.00001 0.01524 0.01523 -2.63735 D137 -2.60633 -0.00106 0.00000 -0.00287 -0.00299 -2.60932 D138 -0.48700 -0.00093 0.00000 -0.01091 -0.01094 -0.49794 D139 1.52877 -0.00097 -0.00001 -0.00943 -0.00944 1.51933 D140 1.66991 0.00057 0.00000 0.01211 0.01202 1.68192 D141 -2.49394 0.00070 0.00000 0.00407 0.00406 -2.48988 D142 -0.47818 0.00066 -0.00001 0.00555 0.00557 -0.47261 D143 2.47489 0.00027 -0.00001 0.01054 0.01054 2.48543 D144 -1.66478 0.00111 0.00000 0.02453 0.02454 -1.64025 D145 0.35094 -0.00049 0.00001 0.01319 0.01318 0.36413 D146 -1.98476 -0.00026 0.00000 -0.02515 -0.02522 -2.00998 D147 2.13885 -0.00052 0.00000 -0.01642 -0.01625 2.12260 D148 0.07713 0.00055 -0.00001 -0.01639 -0.01640 0.06074 D149 1.09743 0.00015 -0.00001 0.00184 0.00181 1.09924 D150 -3.06829 0.00047 0.00000 0.01363 0.01366 -3.05463 D151 -1.05225 0.00032 0.00000 0.01035 0.01038 -1.04188 D152 -1.03595 0.00056 0.00001 0.02497 0.02504 -1.01092 D153 1.08152 0.00088 0.00002 0.03676 0.03689 1.11840 D154 3.09755 0.00073 0.00001 0.03349 0.03360 3.13116 D155 -3.04866 -0.00047 -0.00002 -0.00816 -0.00833 -3.05699 D156 -0.93119 -0.00016 -0.00001 0.00363 0.00352 -0.92767 D157 1.08484 -0.00030 -0.00002 0.00036 0.00024 1.08508 D158 -0.56676 0.00035 -0.00002 -0.00388 -0.00373 -0.57049 D159 -2.73650 0.00050 -0.00001 0.00673 0.00687 -2.72964 D160 1.55292 0.00000 -0.00002 -0.01450 -0.01443 1.53849 D161 -2.68530 0.00016 -0.00002 -0.00820 -0.00819 -2.69349 D162 1.42814 0.00031 -0.00001 0.00241 0.00241 1.43055 D163 -0.56562 -0.00019 -0.00002 -0.01882 -0.01889 -0.58451 D164 1.57142 0.00007 -0.00002 -0.01345 -0.01339 1.55803 D165 -0.59832 0.00022 -0.00001 -0.00284 -0.00280 -0.60112 D166 -2.59208 -0.00028 -0.00003 -0.02406 -0.02409 -2.61617 D167 -0.77434 -0.00015 -0.00001 -0.00745 -0.00745 -0.78179 D168 -2.87618 0.00002 0.00000 0.00025 0.00019 -2.87600 D169 1.33519 -0.00005 -0.00001 -0.00385 -0.00387 1.33133 D170 0.90729 -0.00016 -0.00001 -0.01189 -0.01192 0.89537 D171 -1.19753 0.00001 -0.00001 -0.01737 -0.01737 -1.21489 D172 2.97190 -0.00083 -0.00002 -0.03716 -0.03719 2.93471 D173 2.96746 -0.00060 -0.00002 -0.03311 -0.03316 2.93430 D174 0.86265 -0.00043 -0.00002 -0.03858 -0.03861 0.82404 D175 -1.25111 -0.00127 -0.00004 -0.05838 -0.05843 -1.30954 D176 -1.19764 0.00009 -0.00001 -0.01574 -0.01576 -1.21340 D177 2.98073 0.00026 -0.00001 -0.02121 -0.02120 2.95952 D178 0.86696 -0.00057 -0.00003 -0.04101 -0.04103 0.82594 D179 -0.59584 -0.00054 0.00001 0.01431 0.01441 -0.58143 D180 1.51228 -0.00014 0.00001 0.02041 0.02045 1.53273 D181 -2.70726 0.00011 0.00001 0.02687 0.02682 -2.68044 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.000884 0.000300 NO Maximum Displacement 0.328224 0.001800 NO RMS Displacement 0.069190 0.001200 NO Predicted change in Energy=-2.269330D-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 3.415117 -0.067269 1.730702 2 6 0 2.514295 -1.300686 1.395902 3 6 0 3.689891 0.599158 0.353059 4 6 0 2.398947 -1.238361 -0.118838 5 6 0 3.717031 -0.645569 -0.615775 6 6 0 2.647572 1.726988 -0.025631 7 6 0 1.251666 1.428135 -0.634566 8 8 0 1.105449 1.579174 -1.840620 9 6 0 1.266203 -1.287291 -0.829848 10 1 0 1.330141 -1.137042 -1.902744 11 6 0 -0.127899 -1.350084 -0.281403 12 6 0 -0.875147 0.029680 -0.391389 13 6 0 -0.059757 1.248493 0.197806 14 6 0 -2.336143 -0.036420 0.241679 15 6 0 -2.356623 0.488003 1.710462 16 6 0 -1.007950 0.299450 2.411315 17 6 0 0.121436 1.110223 1.731850 18 6 0 -0.757296 2.615109 -0.100105 19 1 0 -0.981816 0.231679 -1.458368 20 16 0 -3.515989 0.948174 -0.851277 21 6 0 -4.971455 -0.153188 -0.697835 22 6 0 -4.461038 -1.578109 -0.864427 23 16 0 -3.052390 -1.801634 0.290304 24 6 0 4.924264 -1.560938 -0.292451 25 6 0 3.826256 -0.299778 -2.107114 26 1 0 4.358312 -0.383749 2.180054 27 1 0 2.951378 0.623114 2.440272 28 1 0 1.544084 -1.267957 1.889298 29 1 0 2.983571 -2.237595 1.717225 30 1 0 4.664152 1.100049 0.352159 31 1 0 3.107802 2.365175 -0.783066 32 1 0 2.504563 2.337561 0.872772 33 1 0 -0.128273 -1.711516 0.749080 34 1 0 -0.724075 -2.065440 -0.849407 35 1 0 -2.611359 1.548891 1.705228 36 1 0 -3.158099 -0.020083 2.248980 37 1 0 -1.101856 0.599848 3.459630 38 1 0 -0.756789 -0.767335 2.426235 39 1 0 1.072751 0.647942 1.966699 40 1 0 0.160235 2.116993 2.162765 41 1 0 -0.082186 3.437201 0.161797 42 1 0 -1.663273 2.752270 0.485354 43 1 0 -0.992641 2.701043 -1.160554 44 1 0 -5.670733 0.125673 -1.491921 45 1 0 -5.457772 -0.019487 0.272197 46 1 0 -4.143728 -1.759637 -1.894639 47 1 0 -5.216463 -2.318535 -0.583991 48 1 0 4.944769 -1.923468 0.736083 49 1 0 5.860021 -1.023272 -0.477826 50 1 0 4.903488 -2.435395 -0.950592 51 1 0 3.047599 0.374917 -2.450717 52 1 0 3.795488 -1.213733 -2.710474 53 1 0 4.794959 0.178562 -2.291363 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4820632 0.1480708 0.1427305 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 2522.4071042147 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 = 2522.3263999239 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= 1.41D-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= 0.999926 -0.012135 -0.000487 -0.000844 Ang= -1.40 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= 26676972. Iteration 1 A*A^-1 deviation from unit magnitude is 1.02D-14 for 2969. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 2928 93. Iteration 1 A^-1*A deviation from unit magnitude is 1.02D-14 for 2969. Iteration 1 A^-1*A deviation from orthogonality is 2.72D-15 for 2115 1650. Error on total polarization charges = 0.01145 SCF Done: E(RB3LYP) = -1651.86941644 A.U. after 11 cycles NFock= 11 Conv=0.51D-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 -0.000384508 -0.001725678 0.001879928 2 6 0.002520960 -0.000938613 -0.000012540 3 6 0.000270302 -0.002185595 0.000377050 4 6 -0.002140724 0.002544597 -0.001077362 5 6 0.001559609 -0.001560058 -0.000293409 6 6 -0.004461006 -0.000265718 -0.002181912 7 6 -0.001703790 0.001958967 -0.002067531 8 8 -0.003572631 0.001083708 0.003598730 9 6 0.000932297 -0.000522109 0.000346897 10 1 0.000881751 -0.000200983 0.001616072 11 6 0.001576758 0.000801147 0.000290202 12 6 0.002053078 -0.000806959 -0.003635060 13 6 -0.000966329 0.000688799 0.000458474 14 6 -0.001540939 -0.000290502 0.002028220 15 6 -0.000424231 -0.000496650 0.002317768 16 6 0.000847874 -0.000299176 0.000465432 17 6 0.000418400 -0.001670050 0.000225333 18 6 -0.002190740 -0.000928159 -0.000500416 19 1 -0.000072061 -0.000870106 0.000588122 20 16 -0.000767543 0.002422492 -0.001062524 21 6 -0.001145028 0.000875169 -0.000086607 22 6 0.001092259 0.000797173 0.000048830 23 16 -0.000059199 -0.000897578 0.001140622 24 6 0.000511263 0.000317246 0.000564612 25 6 0.000792239 0.001131750 -0.002271094 26 1 -0.000046859 0.000652368 -0.000620576 27 1 -0.000359326 -0.000255611 0.000306151 28 1 0.000190639 0.000552994 -0.001053786 29 1 0.000234313 0.000263516 0.000933757 30 1 0.000108200 0.000744521 -0.000291357 31 1 -0.000192297 0.000807235 0.000366952 32 1 0.000823383 0.000146868 -0.000273297 33 1 0.000415479 -0.000034589 0.000683742 34 1 -0.000884400 -0.000074937 0.000767103 35 1 0.001033045 0.000469625 -0.000532780 36 1 0.000566480 0.000962300 -0.000931576 37 1 0.000215941 0.000627222 0.000126022 38 1 0.000776781 0.000366708 -0.000565210 39 1 0.000069826 0.000396458 -0.000392074 40 1 -0.000192921 -0.000018810 -0.001033114 41 1 -0.000246862 0.000304525 -0.000096337 42 1 0.000493881 -0.001182315 -0.000710544 43 1 0.000410217 -0.001243913 0.000348631 44 1 -0.000089981 0.000106039 0.000125448 45 1 0.000369024 0.000011607 0.000245954 46 1 -0.000348348 0.000145018 -0.000289526 47 1 0.000251991 -0.000071930 -0.000018552 48 1 -0.000494166 0.000378352 0.000452052 49 1 -0.000291237 0.000505581 -0.000098292 50 1 -0.000208662 0.000203062 -0.000121883 51 1 0.002275231 -0.002154714 -0.000234729 52 1 0.000711672 -0.000997172 -0.000162574 53 1 0.000380897 -0.000573124 0.000312555 ------------------------------------------------------------------- Cartesian Forces: Max 0.004461006 RMS 0.001130514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006637640 RMS 0.001224337 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 5 4 DE= 3.96D-04 DEPred=-2.27D-03 R=-1.74D-01 Trust test=-1.74D-01 RLast= 5.10D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.56209. Iteration 1 RMS(Cart)= 0.03873572 RMS(Int)= 0.00039583 Iteration 2 RMS(Cart)= 0.00081247 RMS(Int)= 0.00005875 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00005875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95480 -0.00057 -0.00228 0.00000 -0.00237 2.95243 R2 2.93822 -0.00170 -0.00070 0.00000 -0.00071 2.93751 R3 2.06291 0.00066 0.00229 0.00000 0.00229 2.06520 R4 2.06592 -0.00048 -0.00003 0.00000 -0.00003 2.06589 R5 2.87315 0.00014 -0.00243 0.00000 -0.00246 2.87069 R6 2.05782 0.00050 0.00071 0.00000 0.00071 2.05853 R7 2.07118 -0.00041 0.00054 0.00000 0.00054 2.07172 R8 2.98117 -0.00394 -0.01391 0.00000 -0.01392 2.96725 R9 2.98902 -0.00664 -0.01385 0.00000 -0.01379 2.97523 R10 2.07016 0.00056 0.00125 0.00000 0.00125 2.07141 R11 2.88806 -0.00287 -0.00107 0.00000 -0.00103 2.88704 R12 2.52901 0.00051 0.00033 0.00000 0.00022 2.52924 R13 2.92746 0.00123 0.00126 0.00000 0.00126 2.92872 R14 2.90034 -0.00116 -0.00367 0.00000 -0.00367 2.89667 R15 2.93283 -0.00261 -0.00755 0.00000 -0.00745 2.92539 R16 2.06387 0.00045 0.00308 0.00000 0.00308 2.06696 R17 2.07042 0.00078 -0.00074 0.00000 -0.00074 2.06968 R18 2.31347 0.00248 -0.00018 0.00000 -0.00018 2.31330 R19 2.95484 0.00131 -0.00915 0.00000 -0.00915 2.94569 R20 2.05083 0.00160 0.00177 0.00000 0.00177 2.05259 R21 2.83349 -0.00118 0.00287 0.00000 0.00285 2.83634 R22 2.97248 -0.00283 -0.01228 0.00000 -0.01231 2.96016 R23 2.06364 -0.00073 0.00019 0.00000 0.00019 2.06383 R24 2.06126 0.00062 0.00257 0.00000 0.00257 2.06383 R25 2.98643 -0.00376 -0.00745 0.00000 -0.00737 2.97907 R26 3.01152 -0.00363 -0.01100 0.00000 -0.01099 3.00053 R27 2.06199 0.00090 0.00148 0.00000 0.00148 2.06347 R28 2.93075 0.00019 -0.00303 0.00000 -0.00302 2.92773 R29 2.95363 -0.00082 -0.00189 0.00000 -0.00189 2.95174 R30 2.94746 0.00086 -0.00033 0.00000 -0.00035 2.94712 R31 3.56353 -0.00289 -0.00288 0.00000 -0.00287 3.56066 R32 3.60108 -0.00028 -0.00642 0.00000 -0.00641 3.59467 R33 2.89422 -0.00077 0.00013 0.00000 0.00011 2.89434 R34 2.06180 0.00096 0.00234 0.00000 0.00234 2.06414 R35 2.06190 0.00013 0.00046 0.00000 0.00046 2.06236 R36 2.92422 -0.00211 -0.00410 0.00000 -0.00411 2.92011 R37 2.06838 0.00022 0.00045 0.00000 0.00045 2.06883 R38 2.07124 -0.00069 0.00161 0.00000 0.00161 2.07285 R39 2.04742 0.00025 0.00567 0.00000 0.00567 2.05308 R40 2.07076 -0.00004 0.00054 0.00000 0.00054 2.07130 R41 2.07026 0.00010 0.00023 0.00000 0.00023 2.07050 R42 2.05483 0.00133 0.00285 0.00000 0.00285 2.05768 R43 2.05913 0.00100 0.00237 0.00000 0.00237 2.06150 R44 3.46131 -0.00099 -0.00698 0.00000 -0.00698 3.45433 R45 2.87753 -0.00095 -0.00128 0.00000 -0.00128 2.87624 R46 2.06778 -0.00006 0.00052 0.00000 0.00052 2.06830 R47 2.06607 -0.00010 0.00069 0.00000 0.00069 2.06676 R48 3.46787 -0.00100 -0.00744 0.00000 -0.00744 3.46043 R49 2.06575 -0.00017 0.00062 0.00000 0.00062 2.06637 R50 2.06797 -0.00004 0.00068 0.00000 0.00068 2.06865 R51 2.06121 -0.00019 0.00212 0.00000 0.00212 2.06334 R52 2.06930 0.00029 0.00101 0.00000 0.00101 2.07032 R53 2.06859 0.00004 -0.00072 0.00000 -0.00072 2.06787 R54 2.05240 0.00305 0.00335 0.00000 0.00335 2.05575 R55 2.07035 -0.00021 0.00056 0.00000 0.00056 2.07091 R56 2.07108 -0.00024 -0.00065 0.00000 -0.00065 2.07043 A1 1.82368 -0.00024 -0.00060 0.00000 -0.00050 1.82318 A2 1.93609 0.00049 0.00309 0.00000 0.00304 1.93913 A3 1.97440 -0.00045 -0.00051 0.00000 -0.00052 1.97388 A4 1.91377 -0.00017 0.00177 0.00000 0.00174 1.91550 A5 1.95992 0.00052 0.00203 0.00000 0.00201 1.96193 A6 1.85711 -0.00014 -0.00540 0.00000 -0.00539 1.85172 A7 1.79743 -0.00026 0.00131 0.00000 0.00138 1.79881 A8 1.97422 0.00000 -0.00232 0.00000 -0.00232 1.97190 A9 1.94428 -0.00049 0.00074 0.00000 0.00070 1.94498 A10 1.96338 0.00049 0.00041 0.00000 0.00037 1.96376 A11 1.93864 0.00008 -0.00277 0.00000 -0.00279 1.93585 A12 1.84869 0.00015 0.00243 0.00000 0.00244 1.85114 A13 1.78135 0.00086 0.00115 0.00000 0.00115 1.78250 A14 1.98373 0.00320 -0.00743 0.00000 -0.00732 1.97641 A15 1.93250 -0.00051 -0.00362 0.00000 -0.00367 1.92884 A16 2.01186 -0.00430 -0.00675 0.00000 -0.00671 2.00516 A17 1.92299 0.00126 0.00555 0.00000 0.00557 1.92857 A18 1.83365 -0.00043 0.01063 0.00000 0.01054 1.84419 A19 1.84878 -0.00009 0.00483 0.00000 0.00492 1.85369 A20 2.20435 0.00216 0.00123 0.00000 0.00100 2.20536 A21 2.17903 -0.00215 -0.00645 0.00000 -0.00630 2.17273 A22 1.66244 0.00133 0.00593 0.00000 0.00596 1.66840 A23 1.92992 -0.00073 -0.00070 0.00000 -0.00068 1.92923 A24 2.00446 -0.00162 -0.00967 0.00000 -0.00970 1.99476 A25 1.95524 -0.00040 0.00202 0.00000 0.00196 1.95720 A26 2.05411 -0.00153 -0.00551 0.00000 -0.00546 2.04866 A27 1.85508 0.00260 0.00721 0.00000 0.00722 1.86230 A28 2.15237 -0.00036 -0.01192 0.00000 -0.01140 2.14097 A29 1.88074 -0.00259 0.00203 0.00000 0.00192 1.88266 A30 1.86196 0.00234 0.00775 0.00000 0.00755 1.86950 A31 1.79202 0.00069 0.00346 0.00000 0.00323 1.79525 A32 1.88772 -0.00011 0.00856 0.00000 0.00844 1.89616 A33 1.87344 -0.00013 -0.01135 0.00000 -0.01128 1.86216 A34 2.06031 -0.00349 0.00659 0.00000 0.00648 2.06679 A35 2.17440 0.00041 -0.01086 0.00000 -0.01068 2.16372 A36 2.02465 0.00304 0.00264 0.00000 0.00258 2.02723 A37 2.06043 -0.00023 0.00121 0.00000 0.00132 2.06175 A38 2.20702 0.00064 -0.00238 0.00000 -0.00252 2.20450 A39 2.00665 -0.00035 -0.00084 0.00000 -0.00073 2.00592 A40 1.95992 -0.00238 -0.00459 0.00000 -0.00445 1.95547 A41 1.93835 0.00041 0.00270 0.00000 0.00266 1.94101 A42 1.92321 0.00041 -0.00315 0.00000 -0.00320 1.92001 A43 1.93493 0.00172 0.00160 0.00000 0.00157 1.93650 A44 1.85377 0.00008 0.00313 0.00000 0.00308 1.85685 A45 1.84849 -0.00010 0.00053 0.00000 0.00055 1.84904 A46 1.98813 0.00016 0.00283 0.00000 0.00307 1.99120 A47 1.95127 0.00242 0.00535 0.00000 0.00529 1.95656 A48 1.85167 -0.00132 -0.00284 0.00000 -0.00290 1.84877 A49 1.93574 -0.00155 0.00693 0.00000 0.00692 1.94266 A50 1.84651 0.00022 -0.00632 0.00000 -0.00638 1.84013 A51 1.88231 -0.00008 -0.00820 0.00000 -0.00819 1.87413 A52 1.89956 -0.00009 0.01042 0.00000 0.01043 1.90998 A53 2.02507 -0.00101 -0.00910 0.00000 -0.00909 2.01597 A54 1.74404 0.00182 0.00760 0.00000 0.00754 1.75158 A55 1.93938 0.00223 0.00833 0.00000 0.00841 1.94779 A56 1.95304 -0.00296 -0.02599 0.00000 -0.02611 1.92694 A57 1.89508 -0.00033 0.00656 0.00000 0.00657 1.90165 A58 1.95215 0.00048 0.00088 0.00000 0.00097 1.95312 A59 1.89832 -0.00105 -0.00866 0.00000 -0.00866 1.88966 A60 1.97484 0.00005 0.00169 0.00000 0.00166 1.97650 A61 1.94124 -0.00083 -0.00484 0.00000 -0.00484 1.93639 A62 1.85719 0.00065 0.00399 0.00000 0.00398 1.86117 A63 1.83722 0.00072 0.00731 0.00000 0.00731 1.84453 A64 1.95840 0.00100 0.00295 0.00000 0.00301 1.96141 A65 1.90231 -0.00008 0.01104 0.00000 0.01102 1.91334 A66 1.89426 0.00081 0.00768 0.00000 0.00765 1.90191 A67 1.90445 -0.00084 -0.00407 0.00000 -0.00406 1.90039 A68 1.94299 -0.00089 -0.00871 0.00000 -0.00870 1.93429 A69 1.85840 -0.00004 -0.00937 0.00000 -0.00929 1.84911 A70 1.95763 -0.00208 -0.00252 0.00000 -0.00255 1.95508 A71 1.90598 0.00076 0.00214 0.00000 0.00215 1.90813 A72 1.90481 0.00099 0.00398 0.00000 0.00401 1.90882 A73 1.91704 0.00016 -0.00512 0.00000 -0.00511 1.91193 A74 1.92697 0.00076 0.00291 0.00000 0.00292 1.92988 A75 1.84808 -0.00047 -0.00130 0.00000 -0.00130 1.84678 A76 1.97770 -0.00019 0.00179 0.00000 0.00183 1.97953 A77 1.93374 0.00009 0.00459 0.00000 0.00456 1.93830 A78 1.88725 0.00091 0.00467 0.00000 0.00467 1.89192 A79 1.89875 0.00063 -0.00165 0.00000 -0.00163 1.89711 A80 1.91192 -0.00132 -0.00164 0.00000 -0.00165 1.91027 A81 1.85009 -0.00015 -0.00857 0.00000 -0.00856 1.84154 A82 1.91297 -0.00055 0.00236 0.00000 0.00236 1.91534 A83 1.96006 0.00006 0.00003 0.00000 0.00003 1.96009 A84 1.92927 0.00068 0.00464 0.00000 0.00464 1.93391 A85 1.86509 0.00030 0.00092 0.00000 0.00092 1.86602 A86 1.88239 0.00020 -0.00238 0.00000 -0.00238 1.88001 A87 1.91144 -0.00071 -0.00584 0.00000 -0.00584 1.90559 A88 1.70587 -0.00024 -0.00508 0.00000 -0.00507 1.70080 A89 1.86205 0.00014 0.00086 0.00000 0.00086 1.86291 A90 1.86898 -0.00014 0.01004 0.00000 0.01004 1.87901 A91 1.93291 -0.00021 -0.00157 0.00000 -0.00157 1.93133 A92 1.95336 -0.00015 -0.00129 0.00000 -0.00127 1.95209 A93 1.93971 0.00039 -0.00135 0.00000 -0.00135 1.93836 A94 1.90546 -0.00006 -0.00615 0.00000 -0.00615 1.89931 A95 1.87805 0.00014 0.00149 0.00000 0.00149 1.87954 A96 1.93456 0.00027 -0.00256 0.00000 -0.00255 1.93202 A97 1.95381 -0.00019 0.00015 0.00000 0.00017 1.95398 A98 1.92834 -0.00028 -0.00202 0.00000 -0.00202 1.92632 A99 1.86108 0.00008 0.01082 0.00000 0.01083 1.87191 A100 1.90660 -0.00004 -0.00736 0.00000 -0.00736 1.89925 A101 1.73111 -0.00074 -0.00684 0.00000 -0.00683 1.72428 A102 1.99089 0.00087 -0.00030 0.00000 -0.00029 1.99060 A103 1.91822 0.00044 0.00748 0.00000 0.00748 1.92570 A104 1.90896 0.00016 -0.00224 0.00000 -0.00224 1.90672 A105 1.88259 -0.00071 -0.00363 0.00000 -0.00363 1.87896 A106 1.87736 -0.00055 -0.00257 0.00000 -0.00257 1.87479 A107 1.88249 -0.00029 0.00110 0.00000 0.00111 1.88360 A108 1.97833 -0.00149 -0.00118 0.00000 -0.00118 1.97715 A109 1.92323 0.00048 0.00507 0.00000 0.00508 1.92830 A110 1.90138 0.00125 0.00075 0.00000 0.00076 1.90214 A111 1.90061 -0.00017 -0.00641 0.00000 -0.00641 1.89419 A112 1.88532 0.00002 -0.00174 0.00000 -0.00174 1.88358 A113 1.87165 -0.00002 0.00365 0.00000 0.00366 1.87531 D1 0.02615 -0.00030 0.01876 0.00000 0.01874 0.04489 D2 -2.09773 -0.00073 0.01866 0.00000 0.01864 -2.07909 D3 2.10528 -0.00059 0.01661 0.00000 0.01659 2.12188 D4 -2.03474 -0.00021 0.01547 0.00000 0.01546 -2.01928 D5 2.12457 -0.00064 0.01537 0.00000 0.01536 2.13993 D6 0.04440 -0.00050 0.01331 0.00000 0.01331 0.05771 D7 2.16314 -0.00007 0.02057 0.00000 0.02057 2.18372 D8 0.03927 -0.00051 0.02047 0.00000 0.02047 0.05974 D9 -2.04091 -0.00036 0.01841 0.00000 0.01843 -2.02248 D10 -0.57166 0.00104 -0.00981 0.00000 -0.00979 -0.58146 D11 1.60593 -0.00186 -0.02139 0.00000 -0.02131 1.58462 D12 -2.61822 -0.00065 -0.01524 0.00000 -0.01524 -2.63346 D13 1.50441 0.00140 -0.00564 0.00000 -0.00565 1.49876 D14 -2.60119 -0.00150 -0.01722 0.00000 -0.01716 -2.61835 D15 -0.54215 -0.00029 -0.01108 0.00000 -0.01109 -0.55325 D16 -2.71810 0.00145 -0.00996 0.00000 -0.00998 -2.72808 D17 -0.54051 -0.00145 -0.02154 0.00000 -0.02149 -0.56200 D18 1.51853 -0.00024 -0.01539 0.00000 -0.01543 1.50310 D19 0.55803 -0.00096 -0.02453 0.00000 -0.02452 0.53351 D20 -2.25638 -0.00018 -0.02214 0.00000 -0.02221 -2.27859 D21 2.68923 -0.00086 -0.02627 0.00000 -0.02624 2.66299 D22 -0.12518 -0.00008 -0.02389 0.00000 -0.02393 -0.14911 D23 -1.52502 -0.00028 -0.02480 0.00000 -0.02479 -1.54981 D24 1.94375 0.00050 -0.02242 0.00000 -0.02248 1.92128 D25 0.87275 -0.00076 -0.00408 0.00000 -0.00411 0.86864 D26 -1.15007 -0.00072 -0.00887 0.00000 -0.00884 -1.15892 D27 3.03412 -0.00242 -0.01097 0.00000 -0.01094 3.02319 D28 -1.28602 -0.00289 0.00808 0.00000 0.00794 -1.27808 D29 2.97434 -0.00285 0.00329 0.00000 0.00321 2.97755 D30 0.87535 -0.00456 0.00119 0.00000 0.00112 0.87646 D31 2.92613 -0.00035 -0.00521 0.00000 -0.00529 2.92084 D32 0.90331 -0.00031 -0.01000 0.00000 -0.01003 0.89328 D33 -1.19568 -0.00201 -0.01210 0.00000 -0.01212 -1.20780 D34 -1.42091 -0.00113 -0.03718 0.00000 -0.03731 -1.45822 D35 2.78364 0.00058 -0.03521 0.00000 -0.03529 2.74835 D36 0.77644 0.00082 -0.02690 0.00000 -0.02691 0.74953 D37 0.62693 -0.00074 -0.04601 0.00000 -0.04613 0.58080 D38 -1.45170 0.00097 -0.04404 0.00000 -0.04411 -1.49582 D39 2.82428 0.00121 -0.03573 0.00000 -0.03572 2.78855 D40 2.74699 -0.00206 -0.03550 0.00000 -0.03560 2.71139 D41 0.66836 -0.00036 -0.03352 0.00000 -0.03359 0.63478 D42 -1.33884 -0.00012 -0.02521 0.00000 -0.02520 -1.36404 D43 -0.88920 0.00114 0.01638 0.00000 0.01636 -0.87283 D44 1.11273 0.00085 0.01912 0.00000 0.01910 1.13183 D45 -3.01246 0.00286 0.02644 0.00000 0.02642 -2.98604 D46 1.93130 0.00141 0.01584 0.00000 0.01580 1.94710 D47 -2.34996 0.00112 0.01857 0.00000 0.01853 -2.33143 D48 -0.19197 0.00313 0.02589 0.00000 0.02586 -0.16611 D49 3.04203 0.00052 -0.01210 0.00000 -0.01208 3.02996 D50 0.05277 0.00005 0.00329 0.00000 0.00326 0.05604 D51 0.28654 0.00085 -0.01163 0.00000 -0.01166 0.27488 D52 -2.70272 0.00038 0.00376 0.00000 0.00368 -2.69904 D53 1.00275 0.00059 0.00033 0.00000 0.00034 1.00309 D54 -1.11382 0.00059 -0.00033 0.00000 -0.00032 -1.11414 D55 3.10577 0.00058 -0.00478 0.00000 -0.00477 3.10100 D56 -0.82830 -0.00040 -0.00737 0.00000 -0.00737 -0.83567 D57 -2.94487 -0.00041 -0.00802 0.00000 -0.00802 -2.95289 D58 1.27472 -0.00041 -0.01247 0.00000 -0.01247 1.26225 D59 -3.09423 -0.00013 -0.00728 0.00000 -0.00729 -3.10152 D60 1.07238 -0.00014 -0.00793 0.00000 -0.00794 1.06444 D61 -0.99121 -0.00014 -0.01239 0.00000 -0.01240 -1.00360 D62 -0.96449 -0.00005 -0.02519 0.00000 -0.02518 -0.98967 D63 -3.09936 0.00087 -0.01978 0.00000 -0.01978 -3.11913 D64 1.13500 -0.00012 -0.02764 0.00000 -0.02763 1.10737 D65 0.97129 -0.00054 -0.02817 0.00000 -0.02816 0.94313 D66 -1.16358 0.00038 -0.02275 0.00000 -0.02275 -1.18633 D67 3.07078 -0.00062 -0.03062 0.00000 -0.03060 3.04017 D68 -3.10430 0.00002 -0.02333 0.00000 -0.02335 -3.12765 D69 1.04402 0.00094 -0.01792 0.00000 -0.01794 1.02607 D70 -1.00481 -0.00006 -0.02578 0.00000 -0.02580 -1.03061 D71 -1.76765 0.00427 0.05942 0.00000 0.05938 -1.70827 D72 1.61661 0.00407 0.06686 0.00000 0.06689 1.68350 D73 0.35233 0.00111 0.05741 0.00000 0.05736 0.40969 D74 -2.54659 0.00091 0.06484 0.00000 0.06487 -2.48173 D75 2.32949 0.00123 0.04958 0.00000 0.04944 2.37893 D76 -0.56944 0.00103 0.05701 0.00000 0.05695 -0.51249 D77 -2.40192 -0.00222 -0.00900 0.00000 -0.00927 -2.41119 D78 -0.19976 -0.00005 0.00409 0.00000 0.00395 -0.19581 D79 1.83269 0.00026 0.01265 0.00000 0.01253 1.84523 D80 0.97788 -0.00161 -0.00229 0.00000 -0.00246 0.97542 D81 -3.10315 0.00057 0.01080 0.00000 0.01076 -3.09239 D82 -1.07069 0.00088 0.01936 0.00000 0.01934 -1.05135 D83 1.81752 0.00214 -0.00139 0.00000 -0.00133 1.81619 D84 -0.36021 0.00136 -0.00210 0.00000 -0.00209 -0.36230 D85 -2.40294 0.00099 -0.00243 0.00000 -0.00240 -2.40534 D86 -1.17581 0.00168 0.01339 0.00000 0.01342 -1.16239 D87 2.92965 0.00090 0.01269 0.00000 0.01267 2.94232 D88 0.88692 0.00053 0.01235 0.00000 0.01235 0.89928 D89 -0.89450 0.00028 0.01494 0.00000 0.01491 -0.87959 D90 -3.10606 0.00021 -0.00179 0.00000 -0.00183 -3.10789 D91 1.12950 -0.00019 0.00695 0.00000 0.00694 1.13645 D92 1.28511 0.00034 0.01626 0.00000 0.01627 1.30138 D93 -0.92644 0.00026 -0.00046 0.00000 -0.00047 -0.92691 D94 -2.97407 -0.00014 0.00827 0.00000 0.00830 -2.96576 D95 -2.99785 0.00111 0.01943 0.00000 0.01941 -2.97844 D96 1.07378 0.00104 0.00270 0.00000 0.00267 1.07645 D97 -0.97384 0.00064 0.01144 0.00000 0.01145 -0.96240 D98 1.10150 -0.00190 -0.03206 0.00000 -0.03209 1.06941 D99 -1.14928 -0.00219 -0.03474 0.00000 -0.03471 -1.18399 D100 3.01226 -0.00127 -0.03078 0.00000 -0.03078 2.98148 D101 -2.96205 0.00024 -0.01627 0.00000 -0.01631 -2.97837 D102 1.07035 -0.00005 -0.01894 0.00000 -0.01893 1.05142 D103 -1.05130 0.00086 -0.01499 0.00000 -0.01500 -1.06630 D104 -0.92552 -0.00051 -0.02611 0.00000 -0.02616 -0.95168 D105 3.10688 -0.00080 -0.02879 0.00000 -0.02877 3.07811 D106 0.98523 0.00011 -0.02483 0.00000 -0.02485 0.96039 D107 1.68372 0.00128 0.03471 0.00000 0.03480 1.71852 D108 -2.44848 -0.00019 0.02323 0.00000 0.02330 -2.42518 D109 -0.41351 0.00005 0.02765 0.00000 0.02772 -0.38579 D110 -0.55598 0.00037 0.02062 0.00000 0.02060 -0.53538 D111 1.59500 -0.00110 0.00914 0.00000 0.00910 1.60410 D112 -2.65321 -0.00086 0.01356 0.00000 0.01351 -2.63970 D113 -2.57036 0.00098 0.02925 0.00000 0.02926 -2.54110 D114 -0.41938 -0.00049 0.01776 0.00000 0.01776 -0.40162 D115 1.61559 -0.00025 0.02218 0.00000 0.02218 1.63777 D116 -2.66274 -0.00095 -0.00519 0.00000 -0.00524 -2.66799 D117 -0.52288 -0.00020 -0.00255 0.00000 -0.00259 -0.52547 D118 1.49758 0.00020 -0.00762 0.00000 -0.00767 1.48991 D119 -0.48082 0.00004 0.00897 0.00000 0.00900 -0.47182 D120 1.65905 0.00080 0.01161 0.00000 0.01165 1.67070 D121 -2.60368 0.00120 0.00654 0.00000 0.00658 -2.59710 D122 1.67436 -0.00244 -0.01381 0.00000 -0.01384 1.66052 D123 -2.46896 -0.00168 -0.01117 0.00000 -0.01119 -2.48015 D124 -0.44850 -0.00128 -0.01624 0.00000 -0.01626 -0.46477 D125 -0.95809 -0.00003 0.02826 0.00000 0.02830 -0.92980 D126 -3.02831 -0.00009 0.02552 0.00000 0.02555 -3.00276 D127 1.11447 0.00029 0.02968 0.00000 0.02970 1.14418 D128 -2.96634 0.00024 0.02249 0.00000 0.02250 -2.94384 D129 1.24663 0.00019 0.01975 0.00000 0.01975 1.26638 D130 -0.89377 0.00056 0.02390 0.00000 0.02390 -0.86986 D131 1.16988 -0.00040 0.02461 0.00000 0.02457 1.19446 D132 -0.90033 -0.00045 0.02186 0.00000 0.02183 -0.87851 D133 -3.04073 -0.00007 0.02602 0.00000 0.02598 -3.01475 D134 -0.48282 -0.00045 -0.01218 0.00000 -0.01215 -0.49497 D135 1.62857 -0.00091 -0.00771 0.00000 -0.00770 1.62087 D136 -2.63735 -0.00057 -0.00856 0.00000 -0.00856 -2.64590 D137 -2.60932 0.00116 0.00168 0.00000 0.00171 -2.60761 D138 -0.49794 0.00070 0.00615 0.00000 0.00616 -0.49178 D139 1.51933 0.00104 0.00530 0.00000 0.00530 1.52464 D140 1.68192 0.00036 -0.00675 0.00000 -0.00673 1.67519 D141 -2.48988 -0.00010 -0.00228 0.00000 -0.00228 -2.49216 D142 -0.47261 0.00024 -0.00313 0.00000 -0.00314 -0.47575 D143 2.48543 0.00008 -0.00592 0.00000 -0.00593 2.47950 D144 -1.64025 -0.00060 -0.01379 0.00000 -0.01379 -1.65404 D145 0.36413 0.00016 -0.00741 0.00000 -0.00741 0.35672 D146 -2.00998 0.00054 0.01417 0.00000 0.01419 -1.99579 D147 2.12260 -0.00056 0.00913 0.00000 0.00909 2.13169 D148 0.06074 -0.00026 0.00922 0.00000 0.00922 0.06995 D149 1.09924 -0.00020 -0.00102 0.00000 -0.00101 1.09823 D150 -3.05463 -0.00086 -0.00768 0.00000 -0.00768 -3.06231 D151 -1.04188 -0.00046 -0.00583 0.00000 -0.00584 -1.04771 D152 -1.01092 -0.00017 -0.01407 0.00000 -0.01409 -1.02500 D153 1.11840 -0.00083 -0.02073 0.00000 -0.02076 1.09764 D154 3.13116 -0.00043 -0.01889 0.00000 -0.01891 3.11224 D155 -3.05699 0.00092 0.00468 0.00000 0.00472 -3.05227 D156 -0.92767 0.00026 -0.00198 0.00000 -0.00195 -0.92963 D157 1.08508 0.00066 -0.00013 0.00000 -0.00011 1.08497 D158 -0.57049 -0.00023 0.00210 0.00000 0.00206 -0.56843 D159 -2.72964 -0.00069 -0.00386 0.00000 -0.00390 -2.73353 D160 1.53849 -0.00013 0.00811 0.00000 0.00809 1.54658 D161 -2.69349 0.00010 0.00460 0.00000 0.00460 -2.68889 D162 1.43055 -0.00036 -0.00135 0.00000 -0.00136 1.42919 D163 -0.58451 0.00020 0.01062 0.00000 0.01063 -0.57388 D164 1.55803 0.00014 0.00753 0.00000 0.00751 1.56554 D165 -0.60112 -0.00032 0.00157 0.00000 0.00156 -0.59956 D166 -2.61617 0.00024 0.01354 0.00000 0.01354 -2.60263 D167 -0.78179 -0.00005 0.00419 0.00000 0.00419 -0.77760 D168 -2.87600 0.00012 -0.00010 0.00000 -0.00009 -2.87608 D169 1.33133 0.00039 0.00217 0.00000 0.00218 1.33350 D170 0.89537 0.00004 0.00670 0.00000 0.00671 0.90207 D171 -1.21489 0.00014 0.00976 0.00000 0.00976 -1.20513 D172 2.93471 0.00012 0.02090 0.00000 0.02090 2.95561 D173 2.93430 -0.00012 0.01864 0.00000 0.01865 2.95295 D174 0.82404 -0.00002 0.02170 0.00000 0.02170 0.84574 D175 -1.30954 -0.00004 0.03284 0.00000 0.03285 -1.27670 D176 -1.21340 -0.00002 0.00886 0.00000 0.00886 -1.20454 D177 2.95952 0.00008 0.01192 0.00000 0.01191 2.97143 D178 0.82594 0.00006 0.02306 0.00000 0.02306 0.84900 D179 -0.58143 0.00025 -0.00810 0.00000 -0.00812 -0.58955 D180 1.53273 0.00050 -0.01150 0.00000 -0.01150 1.52123 D181 -2.68044 0.00035 -0.01508 0.00000 -0.01506 -2.69550 Item Value Threshold Converged? Maximum Force 0.006638 0.000450 NO RMS Force 0.001224 0.000300 NO Maximum Displacement 0.183430 0.001800 NO RMS Displacement 0.038823 0.001200 NO Predicted change in Energy=-6.754961D-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 3.428907 -0.089869 1.737145 2 6 0 2.504182 -1.303985 1.402816 3 6 0 3.692668 0.587151 0.362943 4 6 0 2.387852 -1.240533 -0.110498 5 6 0 3.699997 -0.641828 -0.614345 6 6 0 2.643937 1.707415 0.010838 7 6 0 1.269237 1.393988 -0.628238 8 8 0 1.148668 1.516677 -1.840237 9 6 0 1.255393 -1.291303 -0.822054 10 1 0 1.316537 -1.128479 -1.894225 11 6 0 -0.138969 -1.353892 -0.270135 12 6 0 -0.877765 0.022862 -0.381925 13 6 0 -0.053830 1.242836 0.181995 14 6 0 -2.335271 -0.028523 0.245920 15 6 0 -2.365104 0.546743 1.695185 16 6 0 -1.025262 0.377160 2.417622 17 6 0 0.111826 1.157013 1.720006 18 6 0 -0.759030 2.589273 -0.178047 19 1 0 -0.989650 0.216972 -1.450633 20 16 0 -3.499140 0.930563 -0.883613 21 6 0 -4.949302 -0.170073 -0.719204 22 6 0 -4.432696 -1.596687 -0.839633 23 16 0 -3.048798 -1.789116 0.344016 24 6 0 4.912261 -1.561979 -0.321669 25 6 0 3.779764 -0.266828 -2.098478 26 1 0 4.374400 -0.423396 2.172048 27 1 0 2.987502 0.598299 2.462902 28 1 0 1.535551 -1.249972 1.898266 29 1 0 2.955405 -2.251010 1.721303 30 1 0 4.669290 1.084881 0.361088 31 1 0 3.103791 2.380300 -0.718631 32 1 0 2.481181 2.294155 0.921207 33 1 0 -0.140158 -1.715215 0.760494 34 1 0 -0.734576 -2.070398 -0.839894 35 1 0 -2.617515 1.608991 1.663142 36 1 0 -3.170021 0.063964 2.252037 37 1 0 -1.125053 0.722081 3.451841 38 1 0 -0.778573 -0.689774 2.480856 39 1 0 1.061199 0.700306 1.985474 40 1 0 0.154639 2.176306 2.120775 41 1 0 -0.087192 3.427805 0.036364 42 1 0 -1.663810 2.750944 0.405806 43 1 0 -1.006444 2.625248 -1.239911 44 1 0 -5.648268 0.079257 -1.523698 45 1 0 -5.446642 -0.012007 0.241946 46 1 0 -4.092810 -1.799867 -1.858891 47 1 0 -5.196345 -2.332744 -0.568725 48 1 0 4.950367 -1.935178 0.703734 49 1 0 5.849899 -1.029951 -0.516714 50 1 0 4.873923 -2.431151 -0.985369 51 1 0 2.978253 0.395535 -2.418301 52 1 0 3.757851 -1.166954 -2.723171 53 1 0 4.732163 0.240854 -2.287132 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4837527 0.1487288 0.1436540 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 2527.5389741568 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 = 2527.4580963293 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= 1.40D-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= 0.999984 -0.005637 -0.000195 -0.000370 Ang= -0.65 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.006496 0.000292 0.000473 Ang= 0.75 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= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 1.13D-14 for 2951. Iteration 1 A*A^-1 deviation from orthogonality is 3.38D-15 for 2651 286. Iteration 1 A^-1*A deviation from unit magnitude is 1.13D-14 for 2951. Iteration 1 A^-1*A deviation from orthogonality is 2.12D-15 for 2965 2885. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.87059026 A.U. after 7 cycles NFock= 7 Conv=0.86D-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 -0.000305823 -0.000905099 0.000892757 2 6 0.001688235 -0.000270889 -0.000337688 3 6 0.000166975 -0.000084708 -0.002147213 4 6 -0.001764731 0.001656403 -0.000147484 5 6 -0.000257400 -0.000505111 0.000711694 6 6 -0.000727434 0.000970203 0.000553483 7 6 0.000795650 0.000689804 -0.002055495 8 8 -0.001687910 0.000152718 0.003816077 9 6 0.000991293 -0.001093865 -0.000699125 10 1 0.000149989 -0.000117552 0.000477769 11 6 -0.001124745 0.001085797 0.000856894 12 6 0.000347729 -0.000418169 -0.000474005 13 6 0.000507348 -0.001251767 -0.000738604 14 6 0.000797850 0.000532279 0.000741390 15 6 -0.000019689 0.000078493 -0.000607006 16 6 0.000295102 -0.000191859 0.000491446 17 6 -0.000630997 0.000513469 -0.000611907 18 6 0.000382490 0.000458432 -0.000640160 19 1 -0.000598424 -0.000184460 0.000535627 20 16 -0.000668544 0.001118456 -0.001060116 21 6 -0.000721491 -0.000701262 -0.001564425 22 6 0.000584728 -0.001132331 0.001364843 23 16 0.000174891 -0.000648950 0.000108218 24 6 -0.000146125 -0.000024262 -0.000148427 25 6 0.000648415 -0.000174397 -0.000102221 26 1 -0.000065924 -0.000162804 -0.000302512 27 1 0.000091206 -0.000741581 0.000306135 28 1 0.000136563 0.000456822 -0.000947769 29 1 0.000323851 0.000389808 0.000676795 30 1 0.000106954 0.000041402 -0.000024428 31 1 -0.001008600 0.000059471 0.000138053 32 1 0.000507483 -0.000222280 -0.000473744 33 1 0.000387696 0.000278217 0.000330083 34 1 -0.000497002 0.000520222 0.000305282 35 1 0.000043154 0.000094815 0.000528897 36 1 -0.000089610 0.000034737 -0.000318591 37 1 0.000015287 0.000051263 -0.000070466 38 1 0.000660274 0.000035767 0.000255000 39 1 0.000112060 -0.000645870 0.000026675 40 1 0.000131489 -0.000616732 -0.000385580 41 1 0.000013916 0.000224910 -0.000384016 42 1 0.000070997 -0.000205150 0.000038255 43 1 -0.000163457 -0.000122241 0.000046742 44 1 -0.000066507 0.000612696 0.000689844 45 1 0.000180464 0.000088062 0.000228571 46 1 -0.000236785 0.000187762 -0.000215002 47 1 0.000339495 0.000673256 -0.000595157 48 1 -0.000179195 -0.000084681 0.000639692 49 1 0.000177442 -0.000168292 0.000029757 50 1 -0.000443743 0.000242995 0.000186011 51 1 0.000462636 -0.000109656 -0.000094105 52 1 0.000262380 -0.000273286 -0.000317847 53 1 -0.000149906 -0.000191007 0.000487102 ------------------------------------------------------------------- Cartesian Forces: Max 0.003816077 RMS 0.000691302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003265454 RMS 0.000494620 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 Update second derivatives using D2CorX and points 3 2 5 4 6 ITU= 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00256 0.00278 0.00309 Eigenvalues --- 0.00348 0.00386 0.00450 0.00614 0.00805 Eigenvalues --- 0.00931 0.01179 0.01451 0.01578 0.01748 Eigenvalues --- 0.01852 0.02265 0.02577 0.02799 0.03276 Eigenvalues --- 0.03414 0.03669 0.03808 0.04010 0.04101 Eigenvalues --- 0.04135 0.04282 0.04309 0.04548 0.04634 Eigenvalues --- 0.04654 0.04841 0.04909 0.04967 0.05120 Eigenvalues --- 0.05151 0.05185 0.05258 0.05289 0.05414 Eigenvalues --- 0.05478 0.05594 0.05619 0.05684 0.05818 Eigenvalues --- 0.05852 0.05896 0.06013 0.06087 0.06382 Eigenvalues --- 0.06558 0.07038 0.07144 0.07472 0.07725 Eigenvalues --- 0.07947 0.08076 0.08206 0.08293 0.08460 Eigenvalues --- 0.08607 0.08820 0.09219 0.09472 0.09717 Eigenvalues --- 0.10003 0.10275 0.10737 0.10829 0.10875 Eigenvalues --- 0.10993 0.11282 0.11455 0.11758 0.12289 Eigenvalues --- 0.12518 0.14173 0.15416 0.15554 0.15871 Eigenvalues --- 0.15975 0.15982 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16122 0.16704 0.17846 Eigenvalues --- 0.18403 0.19395 0.20009 0.20539 0.20628 Eigenvalues --- 0.21354 0.21510 0.21893 0.23072 0.23776 Eigenvalues --- 0.24275 0.24666 0.25075 0.25315 0.25522 Eigenvalues --- 0.26196 0.26381 0.26421 0.27089 0.27311 Eigenvalues --- 0.27477 0.27595 0.27910 0.28491 0.28833 Eigenvalues --- 0.29002 0.29849 0.29941 0.30264 0.31434 Eigenvalues --- 0.32237 0.33475 0.33563 0.33807 0.33832 Eigenvalues --- 0.33855 0.33878 0.33943 0.33992 0.34020 Eigenvalues --- 0.34030 0.34040 0.34071 0.34078 0.34084 Eigenvalues --- 0.34147 0.34163 0.34171 0.34186 0.34191 Eigenvalues --- 0.34231 0.34331 0.34351 0.34408 0.34433 Eigenvalues --- 0.34573 0.34817 0.34915 0.35057 0.36444 Eigenvalues --- 0.37687 0.54021 0.86006 RFO step: Lambda=-1.46874291D-03 EMin= 2.29083736D-03 Quartic linear search produced a step of 0.00042. Iteration 1 RMS(Cart)= 0.03863250 RMS(Int)= 0.00084312 Iteration 2 RMS(Cart)= 0.00109816 RMS(Int)= 0.00019411 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00019411 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95243 -0.00116 0.00000 -0.00652 -0.00668 2.94576 R2 2.93751 -0.00120 0.00000 -0.00489 -0.00499 2.93252 R3 2.06520 -0.00007 0.00000 -0.00168 -0.00168 2.06352 R4 2.06589 -0.00016 0.00000 -0.00042 -0.00042 2.06548 R5 2.87069 0.00053 0.00000 0.00253 0.00256 2.87325 R6 2.05853 0.00047 0.00000 0.00094 0.00094 2.05947 R7 2.07172 -0.00039 0.00000 -0.00146 -0.00146 2.07026 R8 2.96725 0.00029 0.00000 0.01156 0.01152 2.97877 R9 2.97523 -0.00167 0.00000 0.00195 0.00194 2.97717 R10 2.07141 0.00005 0.00000 -0.00068 -0.00068 2.07073 R11 2.88704 -0.00078 0.00000 0.00048 0.00064 2.88767 R12 2.52924 0.00044 0.00000 0.00020 0.00012 2.52936 R13 2.92872 0.00042 0.00000 0.00067 0.00067 2.92939 R14 2.89667 0.00034 0.00000 0.00358 0.00359 2.90026 R15 2.92539 -0.00036 0.00000 0.00461 0.00469 2.93008 R16 2.06696 -0.00025 0.00000 -0.00271 -0.00271 2.06425 R17 2.06968 0.00058 0.00000 0.00210 0.00210 2.07178 R18 2.31330 0.00327 0.00000 0.00390 0.00390 2.31720 R19 2.94569 0.00211 0.00000 0.01410 0.01407 2.95976 R20 2.05259 0.00049 0.00000 0.00022 0.00022 2.05282 R21 2.83634 -0.00145 0.00000 -0.00675 -0.00673 2.82961 R22 2.96016 0.00073 0.00000 0.01195 0.01199 2.97216 R23 2.06383 -0.00030 0.00000 -0.00096 -0.00096 2.06287 R24 2.06383 -0.00014 0.00000 -0.00206 -0.00206 2.06177 R25 2.97907 -0.00024 0.00000 0.00605 0.00606 2.98513 R26 3.00053 0.00052 0.00000 0.00958 0.00954 3.01007 R27 2.06347 0.00050 0.00000 0.00051 0.00051 2.06398 R28 2.92773 0.00027 0.00000 0.00368 0.00365 2.93138 R29 2.95174 -0.00003 0.00000 0.00112 0.00112 2.95287 R30 2.94712 0.00011 0.00000 0.00006 0.00011 2.94723 R31 3.56066 -0.00148 0.00000 -0.00565 -0.00566 3.55500 R32 3.59467 0.00030 0.00000 0.00524 0.00523 3.59990 R33 2.89434 -0.00083 0.00000 -0.00365 -0.00359 2.89074 R34 2.06414 0.00012 0.00000 -0.00115 -0.00115 2.06299 R35 2.06236 0.00026 0.00000 0.00047 0.00047 2.06283 R36 2.92011 -0.00103 0.00000 -0.00062 -0.00055 2.91956 R37 2.06883 0.00008 0.00000 -0.00004 -0.00004 2.06879 R38 2.07285 -0.00070 0.00000 -0.00301 -0.00301 2.06984 R39 2.05308 -0.00057 0.00000 -0.00504 -0.00505 2.04804 R40 2.07130 -0.00008 0.00000 -0.00058 -0.00058 2.07073 R41 2.07050 0.00011 0.00000 0.00016 0.00016 2.07066 R42 2.05768 0.00010 0.00000 -0.00154 -0.00154 2.05614 R43 2.06150 0.00011 0.00000 -0.00122 -0.00122 2.06028 R44 3.45433 0.00006 0.00000 0.00459 0.00461 3.45894 R45 2.87624 -0.00067 0.00000 -0.00089 -0.00087 2.87537 R46 2.06830 -0.00019 0.00000 -0.00087 -0.00087 2.06743 R47 2.06676 -0.00015 0.00000 -0.00085 -0.00085 2.06591 R48 3.46043 0.00008 0.00000 0.00573 0.00572 3.46616 R49 2.06637 -0.00014 0.00000 -0.00079 -0.00079 2.06558 R50 2.06865 -0.00022 0.00000 -0.00106 -0.00106 2.06759 R51 2.06334 -0.00057 0.00000 -0.00298 -0.00298 2.06035 R52 2.07032 -0.00008 0.00000 -0.00089 -0.00089 2.06943 R53 2.06787 0.00031 0.00000 0.00137 0.00137 2.06924 R54 2.05575 0.00041 0.00000 -0.00116 -0.00116 2.05459 R55 2.07091 -0.00020 0.00000 -0.00093 -0.00093 2.06998 R56 2.07043 0.00010 0.00000 0.00071 0.00071 2.07115 A1 1.82318 0.00038 0.00000 0.00395 0.00375 1.82692 A2 1.93913 -0.00017 0.00000 -0.00347 -0.00342 1.93571 A3 1.97388 -0.00033 0.00000 -0.00368 -0.00361 1.97027 A4 1.91550 -0.00004 0.00000 0.00141 0.00146 1.91697 A5 1.96193 -0.00010 0.00000 -0.00453 -0.00445 1.95747 A6 1.85172 0.00025 0.00000 0.00607 0.00604 1.85776 A7 1.79881 -0.00016 0.00000 0.00112 0.00101 1.79982 A8 1.97190 -0.00029 0.00000 -0.00126 -0.00126 1.97064 A9 1.94498 -0.00028 0.00000 -0.00629 -0.00627 1.93871 A10 1.96376 0.00058 0.00000 0.00817 0.00819 1.97194 A11 1.93585 0.00002 0.00000 -0.00144 -0.00141 1.93445 A12 1.85114 0.00013 0.00000 -0.00040 -0.00043 1.85071 A13 1.78250 0.00044 0.00000 0.01501 0.01492 1.79742 A14 1.97641 0.00059 0.00000 0.00582 0.00607 1.98247 A15 1.92884 0.00010 0.00000 0.00496 0.00490 1.93373 A16 2.00516 -0.00103 0.00000 -0.01415 -0.01442 1.99074 A17 1.92857 0.00025 0.00000 -0.00191 -0.00191 1.92666 A18 1.84419 -0.00030 0.00000 -0.00876 -0.00885 1.83535 A19 1.85369 0.00033 0.00000 0.00792 0.00790 1.86159 A20 2.20536 0.00010 0.00000 -0.00399 -0.00434 2.20102 A21 2.17273 -0.00051 0.00000 -0.00885 -0.00863 2.16410 A22 1.66840 -0.00019 0.00000 -0.00198 -0.00229 1.66611 A23 1.92923 0.00015 0.00000 0.00969 0.00982 1.93905 A24 1.99476 -0.00007 0.00000 -0.00348 -0.00345 1.99131 A25 1.95720 0.00004 0.00000 0.00744 0.00748 1.96468 A26 2.04866 -0.00010 0.00000 -0.00829 -0.00818 2.04048 A27 1.86230 0.00015 0.00000 -0.00196 -0.00205 1.86025 A28 2.14097 0.00010 0.00000 -0.00128 -0.00145 2.13952 A29 1.88266 -0.00117 0.00000 -0.01072 -0.01061 1.87205 A30 1.86950 0.00084 0.00000 0.00555 0.00550 1.87500 A31 1.79525 0.00035 0.00000 -0.00268 -0.00286 1.79240 A32 1.89616 -0.00043 0.00000 -0.00243 -0.00222 1.89394 A33 1.86216 0.00030 0.00000 0.01370 0.01371 1.87587 A34 2.06679 -0.00228 0.00000 -0.00537 -0.00749 2.05929 A35 2.16372 -0.00016 0.00000 0.01234 0.01110 2.17482 A36 2.02723 0.00252 0.00000 0.01614 0.01421 2.04143 A37 2.06175 -0.00003 0.00000 -0.00164 -0.00143 2.06032 A38 2.20450 0.00019 0.00000 0.00314 0.00272 2.20722 A39 2.00592 -0.00011 0.00000 -0.00081 -0.00063 2.00529 A40 1.95547 0.00005 0.00000 -0.00085 -0.00105 1.95442 A41 1.94101 -0.00010 0.00000 -0.00143 -0.00142 1.93960 A42 1.92001 -0.00045 0.00000 -0.00268 -0.00257 1.91744 A43 1.93650 0.00007 0.00000 -0.00060 -0.00052 1.93598 A44 1.85685 0.00029 0.00000 0.00290 0.00294 1.85979 A45 1.84904 0.00014 0.00000 0.00302 0.00299 1.85203 A46 1.99120 -0.00029 0.00000 -0.00466 -0.00461 1.98659 A47 1.95656 0.00133 0.00000 0.00697 0.00699 1.96355 A48 1.84877 -0.00058 0.00000 -0.00263 -0.00272 1.84605 A49 1.94266 -0.00097 0.00000 -0.01095 -0.01106 1.93161 A50 1.84013 0.00038 0.00000 0.00633 0.00636 1.84649 A51 1.87413 0.00010 0.00000 0.00622 0.00629 1.88042 A52 1.90998 -0.00035 0.00000 -0.00522 -0.00541 1.90458 A53 2.01597 0.00017 0.00000 0.00287 0.00292 2.01889 A54 1.75158 0.00040 0.00000 0.00097 0.00101 1.75260 A55 1.94779 0.00014 0.00000 -0.00854 -0.00851 1.93928 A56 1.92694 0.00042 0.00001 0.02083 0.02085 1.94779 A57 1.90165 -0.00075 0.00000 -0.00833 -0.00833 1.89332 A58 1.95312 0.00034 0.00000 0.00204 0.00192 1.95504 A59 1.88966 0.00000 0.00000 0.00341 0.00349 1.89315 A60 1.97650 0.00043 0.00000 0.00650 0.00653 1.98303 A61 1.93639 -0.00045 0.00000 -0.00488 -0.00488 1.93152 A62 1.86117 -0.00019 0.00000 -0.00047 -0.00045 1.86072 A63 1.84453 -0.00018 0.00000 -0.00738 -0.00746 1.83707 A64 1.96141 0.00014 0.00000 -0.00266 -0.00268 1.95873 A65 1.91334 -0.00024 0.00000 -0.01176 -0.01178 1.90156 A66 1.90191 0.00008 0.00000 -0.00156 -0.00156 1.90035 A67 1.90039 -0.00006 0.00000 0.00048 0.00038 1.90078 A68 1.93429 -0.00009 0.00000 0.00705 0.00707 1.94136 A69 1.84911 0.00017 0.00000 0.00892 0.00889 1.85800 A70 1.95508 -0.00034 0.00000 0.00055 0.00054 1.95563 A71 1.90813 0.00012 0.00000 -0.00086 -0.00085 1.90728 A72 1.90882 0.00014 0.00000 -0.00214 -0.00215 1.90667 A73 1.91193 0.00001 0.00000 0.00359 0.00359 1.91552 A74 1.92988 0.00012 0.00000 -0.00264 -0.00263 1.92725 A75 1.84678 -0.00003 0.00000 0.00155 0.00155 1.84833 A76 1.97953 0.00035 0.00000 0.00091 0.00078 1.98031 A77 1.93830 -0.00017 0.00000 -0.00339 -0.00334 1.93496 A78 1.89192 0.00009 0.00000 -0.00301 -0.00300 1.88892 A79 1.89711 0.00009 0.00000 0.00061 0.00064 1.89775 A80 1.91027 -0.00068 0.00000 -0.00444 -0.00439 1.90588 A81 1.84154 0.00030 0.00000 0.00992 0.00991 1.85145 A82 1.91534 -0.00023 0.00000 -0.00260 -0.00260 1.91273 A83 1.96009 0.00018 0.00000 0.00053 0.00053 1.96062 A84 1.93391 -0.00019 0.00000 -0.00391 -0.00392 1.92999 A85 1.86602 -0.00002 0.00000 -0.00110 -0.00110 1.86492 A86 1.88001 0.00031 0.00000 0.00437 0.00436 1.88438 A87 1.90559 -0.00004 0.00000 0.00302 0.00302 1.90862 A88 1.70080 0.00036 0.00000 0.00551 0.00546 1.70626 A89 1.86291 -0.00002 0.00000 0.00021 0.00016 1.86307 A90 1.87901 -0.00024 0.00000 -0.01241 -0.01241 1.86660 A91 1.93133 -0.00025 0.00000 -0.00013 -0.00012 1.93122 A92 1.95209 -0.00002 0.00000 -0.00046 -0.00049 1.95160 A93 1.93836 0.00034 0.00000 0.00495 0.00495 1.94331 A94 1.89931 0.00017 0.00000 0.00708 0.00705 1.90636 A95 1.87954 -0.00025 0.00000 0.00016 0.00011 1.87965 A96 1.93202 0.00052 0.00000 0.00633 0.00632 1.93834 A97 1.95398 -0.00020 0.00000 -0.00305 -0.00306 1.95092 A98 1.92632 -0.00024 0.00000 -0.00022 -0.00021 1.92611 A99 1.87191 -0.00006 0.00000 -0.01230 -0.01231 1.85959 A100 1.89925 0.00020 0.00000 0.00833 0.00832 1.90757 A101 1.72428 0.00006 0.00000 0.00815 0.00804 1.73232 A102 1.99060 0.00049 0.00000 0.00366 0.00364 1.99424 A103 1.92570 -0.00055 0.00000 -0.00889 -0.00888 1.91682 A104 1.90672 0.00056 0.00000 0.00511 0.00509 1.91181 A105 1.87896 0.00000 0.00000 0.00195 0.00195 1.88091 A106 1.87479 -0.00041 0.00000 0.00062 0.00060 1.87539 A107 1.88360 -0.00013 0.00000 -0.00259 -0.00258 1.88102 A108 1.97715 -0.00040 0.00000 -0.00219 -0.00220 1.97496 A109 1.92830 -0.00026 0.00000 -0.00537 -0.00538 1.92292 A110 1.90214 0.00086 0.00000 0.00584 0.00584 1.90798 A111 1.89419 0.00012 0.00000 0.00278 0.00277 1.89697 A112 1.88358 -0.00018 0.00000 0.00081 0.00081 1.88439 A113 1.87531 -0.00014 0.00000 -0.00175 -0.00174 1.87357 D1 0.04489 0.00003 -0.00001 -0.02392 -0.02396 0.02093 D2 -2.07909 -0.00040 -0.00001 -0.03385 -0.03386 -2.11295 D3 2.12188 -0.00017 -0.00001 -0.02802 -0.02805 2.09383 D4 -2.01928 -0.00005 -0.00001 -0.02613 -0.02614 -2.04541 D5 2.13993 -0.00049 -0.00001 -0.03606 -0.03603 2.10390 D6 0.05771 -0.00026 0.00000 -0.03023 -0.03022 0.02749 D7 2.18372 -0.00002 -0.00001 -0.02898 -0.02902 2.15470 D8 0.05974 -0.00046 -0.00001 -0.03891 -0.03892 0.02082 D9 -2.02248 -0.00023 -0.00001 -0.03307 -0.03311 -2.05558 D10 -0.58146 0.00036 0.00000 0.03095 0.03105 -0.55041 D11 1.58462 -0.00028 0.00001 0.02686 0.02681 1.61143 D12 -2.63346 -0.00020 0.00000 0.02296 0.02294 -2.61052 D13 1.49876 0.00035 0.00000 0.02977 0.02985 1.52861 D14 -2.61835 -0.00029 0.00001 0.02569 0.02561 -2.59273 D15 -0.55325 -0.00021 0.00000 0.02179 0.02174 -0.53150 D16 -2.72808 0.00058 0.00000 0.03545 0.03557 -2.69251 D17 -0.56200 -0.00006 0.00001 0.03137 0.03133 -0.53067 D18 1.50310 0.00001 0.00001 0.02747 0.02746 1.53056 D19 0.53351 -0.00022 0.00001 0.01051 0.01050 0.54400 D20 -2.27859 0.00011 0.00001 0.02710 0.02715 -2.25144 D21 2.66299 -0.00037 0.00001 0.01404 0.01402 2.67701 D22 -0.14911 -0.00003 0.00001 0.03064 0.03067 -0.11844 D23 -1.54981 0.00020 0.00001 0.01796 0.01795 -1.53187 D24 1.92128 0.00053 0.00001 0.03455 0.03460 1.95588 D25 0.86864 -0.00063 0.00000 -0.02819 -0.02823 0.84041 D26 -1.15892 -0.00063 0.00000 -0.03835 -0.03836 -1.19728 D27 3.02319 -0.00090 0.00000 -0.04056 -0.04058 2.98261 D28 -1.27808 -0.00109 0.00000 -0.03788 -0.03788 -1.31596 D29 2.97755 -0.00109 0.00000 -0.04804 -0.04802 2.92953 D30 0.87646 -0.00135 0.00000 -0.05025 -0.05023 0.82624 D31 2.92084 -0.00017 0.00000 -0.01529 -0.01535 2.90549 D32 0.89328 -0.00017 0.00000 -0.02545 -0.02549 0.86780 D33 -1.20780 -0.00044 0.00000 -0.02766 -0.02770 -1.23550 D34 -1.45822 -0.00022 0.00001 0.02383 0.02369 -1.43453 D35 2.74835 0.00029 0.00001 0.03826 0.03823 2.78657 D36 0.74953 0.00009 0.00001 0.02487 0.02483 0.77436 D37 0.58080 0.00005 0.00002 0.03772 0.03736 0.61816 D38 -1.49582 0.00056 0.00001 0.05214 0.05190 -1.44392 D39 2.78855 0.00036 0.00001 0.03875 0.03850 2.82706 D40 2.71139 -0.00050 0.00001 0.02017 0.02004 2.73143 D41 0.63478 0.00002 0.00001 0.03459 0.03458 0.66935 D42 -1.36404 -0.00018 0.00001 0.02120 0.02119 -1.34285 D43 -0.87283 0.00081 -0.00001 0.01483 0.01483 -0.85801 D44 1.13183 0.00090 -0.00001 0.02691 0.02694 1.15877 D45 -2.98604 0.00107 -0.00001 0.02387 0.02388 -2.96215 D46 1.94710 0.00063 -0.00001 -0.00030 -0.00045 1.94664 D47 -2.33143 0.00072 -0.00001 0.01179 0.01167 -2.31976 D48 -0.16611 0.00089 -0.00001 0.00875 0.00861 -0.15750 D49 3.02996 0.00009 0.00000 0.00522 0.00530 3.03526 D50 0.05604 -0.00026 0.00000 0.00008 0.00026 0.05630 D51 0.27488 0.00031 0.00000 0.02155 0.02163 0.29651 D52 -2.69904 -0.00004 0.00000 0.01642 0.01659 -2.68245 D53 1.00309 -0.00012 0.00000 0.01327 0.01319 1.01627 D54 -1.11414 -0.00006 0.00000 0.01480 0.01473 -1.09941 D55 3.10100 0.00008 0.00000 0.02016 0.02010 3.12110 D56 -0.83567 0.00001 0.00000 0.00681 0.00689 -0.82878 D57 -2.95289 0.00007 0.00000 0.00835 0.00843 -2.94446 D58 1.26225 0.00021 0.00000 0.01371 0.01380 1.27605 D59 -3.10152 -0.00002 0.00000 0.01372 0.01371 -3.08781 D60 1.06444 0.00004 0.00000 0.01526 0.01525 1.07969 D61 -1.00360 0.00019 0.00000 0.02062 0.02062 -0.98298 D62 -0.98967 0.00024 0.00001 0.05578 0.05589 -0.93378 D63 -3.11913 0.00056 0.00001 0.05770 0.05781 -3.06133 D64 1.10737 0.00035 0.00001 0.05946 0.05957 1.16695 D65 0.94313 -0.00013 0.00001 0.04503 0.04495 0.98808 D66 -1.18633 0.00018 0.00001 0.04695 0.04686 -1.13947 D67 3.04017 -0.00002 0.00001 0.04871 0.04863 3.08880 D68 -3.12765 -0.00001 0.00001 0.04712 0.04712 -3.08053 D69 1.02607 0.00030 0.00001 0.04904 0.04903 1.07510 D70 -1.03061 0.00010 0.00001 0.05080 0.05080 -0.97981 D71 -1.70827 0.00142 -0.00002 0.08552 0.08511 -1.62316 D72 1.68350 0.00076 -0.00002 -0.02826 -0.02817 1.65533 D73 0.40969 0.00021 -0.00002 0.06773 0.06732 0.47701 D74 -2.48173 -0.00046 -0.00002 -0.04605 -0.04597 -2.52769 D75 2.37893 0.00054 -0.00002 0.08095 0.08055 2.45948 D76 -0.51249 -0.00013 -0.00002 -0.03283 -0.03273 -0.54521 D77 -2.41119 -0.00009 0.00000 0.00374 0.00403 -2.40715 D78 -0.19581 -0.00005 0.00000 -0.01014 -0.00987 -0.20568 D79 1.84523 -0.00062 0.00000 -0.01820 -0.01787 1.82735 D80 0.97542 -0.00012 0.00000 -0.10489 -0.10536 0.87006 D81 -3.09239 -0.00009 0.00000 -0.11877 -0.11926 3.07153 D82 -1.05135 -0.00066 -0.00001 -0.12683 -0.12727 -1.17862 D83 1.81619 0.00055 0.00000 0.01827 0.01823 1.83442 D84 -0.36230 0.00050 0.00000 0.02079 0.02079 -0.34151 D85 -2.40534 0.00066 0.00000 0.01961 0.01957 -2.38577 D86 -1.16239 0.00021 0.00000 0.01336 0.01341 -1.14898 D87 2.94232 0.00015 0.00000 0.01588 0.01596 2.95828 D88 0.89928 0.00031 0.00000 0.01469 0.01474 0.91402 D89 -0.87959 -0.00017 0.00000 -0.02316 -0.02311 -0.90270 D90 -3.10789 0.00025 0.00000 -0.01003 -0.00990 -3.11779 D91 1.13645 -0.00022 0.00000 -0.01959 -0.01952 1.11692 D92 1.30138 -0.00021 -0.00001 -0.02613 -0.02615 1.27523 D93 -0.92691 0.00021 0.00000 -0.01300 -0.01295 -0.93986 D94 -2.96576 -0.00026 0.00000 -0.02256 -0.02257 -2.98833 D95 -2.97844 0.00016 -0.00001 -0.02124 -0.02124 -2.99967 D96 1.07645 0.00058 0.00000 -0.00811 -0.00803 1.06842 D97 -0.96240 0.00011 0.00000 -0.01767 -0.01765 -0.98005 D98 1.06941 -0.00074 0.00001 0.01528 0.01523 1.08464 D99 -1.18399 -0.00081 0.00001 0.02227 0.02213 -1.16186 D100 2.98148 -0.00024 0.00001 0.02426 0.02418 3.00566 D101 -2.97837 0.00002 0.00001 0.01141 0.01145 -2.96691 D102 1.05142 -0.00005 0.00001 0.01840 0.01836 1.06978 D103 -1.06630 0.00052 0.00000 0.02039 0.02041 -1.04589 D104 -0.95168 -0.00013 0.00001 0.01692 0.01696 -0.93472 D105 3.07811 -0.00019 0.00001 0.02391 0.02386 3.10197 D106 0.96039 0.00037 0.00001 0.02590 0.02591 0.98630 D107 1.71852 -0.00004 -0.00001 -0.03301 -0.03298 1.68554 D108 -2.42518 -0.00039 -0.00001 -0.03548 -0.03546 -2.46064 D109 -0.38579 -0.00036 -0.00001 -0.03858 -0.03858 -0.42437 D110 -0.53538 0.00005 -0.00001 -0.02325 -0.02323 -0.55861 D111 1.60410 -0.00030 0.00000 -0.02571 -0.02571 1.57839 D112 -2.63970 -0.00027 0.00000 -0.02882 -0.02882 -2.66852 D113 -2.54110 0.00005 -0.00001 -0.02863 -0.02858 -2.56968 D114 -0.40162 -0.00030 -0.00001 -0.03110 -0.03106 -0.43268 D115 1.63777 -0.00027 -0.00001 -0.03420 -0.03417 1.60360 D116 -2.66799 -0.00029 0.00000 0.00350 0.00359 -2.66440 D117 -0.52547 -0.00004 0.00000 0.00239 0.00245 -0.52302 D118 1.48991 0.00028 0.00000 0.01071 0.01080 1.50071 D119 -0.47182 -0.00050 0.00000 -0.00882 -0.00885 -0.48067 D120 1.67070 -0.00025 0.00000 -0.00993 -0.00998 1.66072 D121 -2.59710 0.00007 0.00000 -0.00161 -0.00164 -2.59874 D122 1.66052 -0.00039 0.00000 0.00612 0.00613 1.66665 D123 -2.48015 -0.00014 0.00000 0.00501 0.00500 -2.47515 D124 -0.46477 0.00018 0.00001 0.01334 0.01334 -0.45143 D125 -0.92980 -0.00020 -0.00001 -0.03957 -0.03963 -0.96943 D126 -3.00276 -0.00014 -0.00001 -0.03680 -0.03686 -3.03962 D127 1.14418 -0.00008 -0.00001 -0.03824 -0.03830 1.10588 D128 -2.94384 -0.00017 -0.00001 -0.04204 -0.04204 -2.98588 D129 1.26638 -0.00010 -0.00001 -0.03927 -0.03927 1.22711 D130 -0.86986 -0.00004 -0.00001 -0.04070 -0.04070 -0.91057 D131 1.19446 -0.00012 -0.00001 -0.03936 -0.03932 1.15514 D132 -0.87851 -0.00006 -0.00001 -0.03659 -0.03655 -0.91506 D133 -3.01475 0.00001 -0.00001 -0.03803 -0.03799 -3.05274 D134 -0.49497 -0.00012 0.00000 0.01480 0.01484 -0.48013 D135 1.62087 -0.00027 0.00000 0.00543 0.00546 1.62633 D136 -2.64590 -0.00015 0.00000 0.00873 0.00875 -2.63715 D137 -2.60761 -0.00004 0.00000 0.01246 0.01247 -2.59515 D138 -0.49178 -0.00019 0.00000 0.00308 0.00309 -0.48869 D139 1.52464 -0.00007 0.00000 0.00638 0.00638 1.53102 D140 1.67519 0.00051 0.00000 0.02392 0.02395 1.69914 D141 -2.49216 0.00036 0.00000 0.01454 0.01458 -2.47758 D142 -0.47575 0.00047 0.00000 0.01785 0.01787 -0.45788 D143 2.47950 0.00021 0.00000 0.02245 0.02246 2.50196 D144 -1.65404 0.00035 0.00000 0.02415 0.02406 -1.62998 D145 0.35672 -0.00020 0.00000 0.01710 0.01709 0.37381 D146 -1.99579 0.00007 0.00000 -0.02526 -0.02531 -2.02109 D147 2.13169 -0.00051 0.00000 -0.03168 -0.03166 2.10003 D148 0.06995 0.00019 0.00000 -0.02224 -0.02225 0.04770 D149 1.09823 0.00001 0.00000 -0.00097 -0.00098 1.09725 D150 -3.06231 -0.00012 0.00000 0.00334 0.00334 -3.05898 D151 -1.04771 -0.00001 0.00000 0.00353 0.00353 -1.04418 D152 -1.02500 0.00026 0.00000 0.01532 0.01535 -1.00966 D153 1.09764 0.00013 0.00001 0.01963 0.01966 1.11730 D154 3.11224 0.00024 0.00001 0.01983 0.01985 3.13210 D155 -3.05227 0.00014 0.00000 0.00024 0.00024 -3.05204 D156 -0.92963 0.00001 0.00000 0.00455 0.00455 -0.92508 D157 1.08497 0.00012 0.00000 0.00475 0.00474 1.08972 D158 -0.56843 0.00004 0.00000 -0.00316 -0.00315 -0.57158 D159 -2.73353 -0.00006 0.00000 0.00013 0.00016 -2.73337 D160 1.54658 -0.00010 0.00000 -0.00961 -0.00961 1.53697 D161 -2.68889 0.00010 0.00000 -0.00493 -0.00492 -2.69382 D162 1.42919 0.00001 0.00000 -0.00163 -0.00162 1.42758 D163 -0.57388 -0.00003 0.00000 -0.01138 -0.01138 -0.58527 D164 1.56554 0.00006 0.00000 -0.00741 -0.00741 1.55813 D165 -0.59956 -0.00003 0.00000 -0.00411 -0.00410 -0.60366 D166 -2.60263 -0.00007 0.00000 -0.01386 -0.01387 -2.61650 D167 -0.77760 -0.00011 0.00000 -0.00669 -0.00669 -0.78430 D168 -2.87608 0.00006 0.00000 0.00036 0.00034 -2.87574 D169 1.33350 0.00015 0.00000 -0.00063 -0.00065 1.33286 D170 0.90207 -0.00007 0.00000 -0.01418 -0.01419 0.88788 D171 -1.20513 0.00006 0.00000 -0.01779 -0.01779 -1.22292 D172 2.95561 -0.00041 -0.00001 -0.03083 -0.03083 2.92478 D173 2.95295 -0.00039 -0.00001 -0.02931 -0.02933 2.92362 D174 0.84574 -0.00025 -0.00001 -0.03292 -0.03293 0.81281 D175 -1.27670 -0.00073 -0.00001 -0.04595 -0.04597 -1.32267 D176 -1.20454 0.00004 0.00000 -0.01702 -0.01703 -1.22157 D177 2.97143 0.00018 0.00000 -0.02063 -0.02063 2.95081 D178 0.84900 -0.00030 -0.00001 -0.03367 -0.03367 0.81533 D179 -0.58955 -0.00019 0.00000 0.02083 0.02089 -0.56867 D180 1.52123 0.00015 0.00000 0.02854 0.02856 1.54979 D181 -2.69550 0.00022 0.00000 0.03118 0.03119 -2.66431 Item Value Threshold Converged? Maximum Force 0.003265 0.000450 NO RMS Force 0.000495 0.000300 NO Maximum Displacement 0.255479 0.001800 NO RMS Displacement 0.038376 0.001200 NO Predicted change in Energy=-8.790544D-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 3.419530 -0.044421 1.751970 2 6 0 2.532444 -1.286937 1.437054 3 6 0 3.694457 0.603087 0.368748 4 6 0 2.411960 -1.249945 -0.078169 5 6 0 3.707864 -0.635739 -0.605850 6 6 0 2.652691 1.717868 -0.023719 7 6 0 1.270980 1.387991 -0.645170 8 8 0 1.177947 1.376089 -1.867789 9 6 0 1.274696 -1.315999 -0.780875 10 1 0 1.330248 -1.176777 -1.856787 11 6 0 -0.113897 -1.371877 -0.223393 12 6 0 -0.867351 -0.000380 -0.381502 13 6 0 -0.058284 1.239335 0.169724 14 6 0 -2.334055 -0.035505 0.238781 15 6 0 -2.370568 0.543319 1.686538 16 6 0 -1.032168 0.379815 2.409019 17 6 0 0.103186 1.160829 1.710519 18 6 0 -0.760520 2.589010 -0.186551 19 1 0 -0.964708 0.162561 -1.457095 20 16 0 -3.483032 0.933228 -0.892775 21 6 0 -4.963518 -0.127171 -0.708267 22 6 0 -4.488030 -1.567918 -0.823896 23 16 0 -3.081260 -1.785303 0.332855 24 6 0 4.942214 -1.536801 -0.346075 25 6 0 3.743815 -0.261870 -2.093932 26 1 0 4.362005 -0.345503 2.214018 27 1 0 2.943504 0.652817 2.446171 28 1 0 1.566869 -1.257682 1.941564 29 1 0 3.018350 -2.211774 1.766852 30 1 0 4.668259 1.105469 0.361026 31 1 0 3.118272 2.341025 -0.790625 32 1 0 2.495523 2.346445 0.860671 33 1 0 -0.106615 -1.694725 0.819371 34 1 0 -0.701596 -2.113865 -0.766011 35 1 0 -2.618721 1.605302 1.637619 36 1 0 -3.179520 0.061878 2.239175 37 1 0 -1.135454 0.723213 3.443381 38 1 0 -0.782444 -0.684917 2.469812 39 1 0 1.051545 0.708810 1.976718 40 1 0 0.132877 2.182882 2.104550 41 1 0 -0.099693 3.425300 0.067584 42 1 0 -1.683031 2.735075 0.371583 43 1 0 -0.972471 2.640462 -1.254767 44 1 0 -5.650285 0.140490 -1.516741 45 1 0 -5.450870 0.055041 0.253210 46 1 0 -4.178549 -1.798499 -1.846554 47 1 0 -5.260733 -2.276738 -0.511485 48 1 0 5.010166 -1.920935 0.672041 49 1 0 5.860559 -0.977783 -0.554332 50 1 0 4.915110 -2.398568 -1.021084 51 1 0 2.951154 0.424438 -2.381614 52 1 0 3.669061 -1.163241 -2.711843 53 1 0 4.703602 0.214143 -2.325112 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4871602 0.1479129 0.1432457 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 2526.3582399572 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 = 2526.2772363014 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= 1.42D-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= 0.999988 0.004973 0.000032 0.000418 Ang= 0.57 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= 26623323. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.99D-15 for 2957 966. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 5.51D-15 for 2957 966. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.86970725 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.001009789 -0.000352443 0.001935133 2 6 0.001131534 -0.000534497 0.000722873 3 6 -0.000689459 -0.002466136 0.001431028 4 6 -0.000359402 0.000149371 -0.001112437 5 6 -0.000052979 0.000255561 -0.000525161 6 6 0.003138320 -0.001346772 -0.002359471 7 6 -0.011607246 -0.000961967 -0.001296590 8 8 0.008932865 -0.001200105 -0.002348944 9 6 -0.001401797 -0.000002348 0.000031605 10 1 0.000490523 0.000006784 -0.000002705 11 6 0.001283858 -0.000606522 -0.000784517 12 6 0.001442943 -0.000793896 -0.001541566 13 6 0.001318196 0.001344511 0.001560853 14 6 -0.000667054 -0.000471188 0.001326307 15 6 -0.000226076 -0.000076482 0.001348568 16 6 0.000241096 -0.000261966 -0.000071377 17 6 0.000710190 -0.000576843 0.000499319 18 6 -0.002217942 0.000572420 0.000829535 19 1 0.000002873 -0.000646932 -0.000173027 20 16 -0.000427415 0.000492674 0.000156983 21 6 -0.000549385 0.000792974 0.000384530 22 6 0.000595142 0.000669533 -0.000238457 23 16 -0.001084396 0.001176079 0.001626635 24 6 0.001685524 -0.000112611 0.000211896 25 6 -0.000174112 0.001113928 0.000118070 26 1 -0.000288121 0.000797650 -0.000173113 27 1 -0.000133035 0.000215398 0.000228995 28 1 0.000102868 -0.000056462 -0.000414213 29 1 -0.000308708 0.000224116 0.000515663 30 1 0.000057779 0.000411408 -0.000285163 31 1 0.000816288 0.000814942 0.000049419 32 1 0.000072325 0.000671357 0.000382999 33 1 0.000392252 -0.000229895 0.000204985 34 1 -0.000267479 -0.000873012 0.000022000 35 1 0.000599188 0.000167608 -0.000851741 36 1 0.000370768 0.000691384 -0.000289405 37 1 0.000097172 0.000531033 0.000170579 38 1 0.000058837 0.000204303 -0.000469160 39 1 -0.000570110 0.000912072 -0.000277898 40 1 -0.000265919 0.000326407 -0.000435725 41 1 -0.000138839 0.000226591 0.000114205 42 1 0.000385620 -0.000529902 0.000135534 43 1 0.000306913 -0.001020437 0.000670605 44 1 0.000029758 -0.000129537 -0.000086860 45 1 0.000057212 -0.000097592 0.000118299 46 1 -0.000001773 -0.000036226 -0.000238526 47 1 -0.000004129 -0.000238437 0.000079390 48 1 0.000112030 0.000327209 -0.001368134 49 1 -0.000285532 0.000518295 -0.000069368 50 1 0.000168170 -0.000056392 -0.000239816 51 1 -0.001385072 0.000229385 0.000674795 52 1 -0.000176022 -0.000289295 0.000116341 53 1 -0.000308451 0.000124900 -0.000013767 ------------------------------------------------------------------- Cartesian Forces: Max 0.011607246 RMS 0.001406068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004457883 RMS 0.000882289 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 5 4 6 7 DE= 8.83D-04 DEPred=-8.79D-04 R=-1.00D+00 Trust test=-1.00D+00 RLast= 4.33D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00231 0.00261 0.00276 0.00343 Eigenvalues --- 0.00371 0.00443 0.00582 0.00698 0.00879 Eigenvalues --- 0.00934 0.01202 0.01441 0.01582 0.01752 Eigenvalues --- 0.01948 0.02280 0.02588 0.02833 0.03370 Eigenvalues --- 0.03422 0.03742 0.03791 0.04036 0.04102 Eigenvalues --- 0.04151 0.04325 0.04392 0.04573 0.04627 Eigenvalues --- 0.04661 0.04797 0.04942 0.05007 0.05121 Eigenvalues --- 0.05173 0.05251 0.05293 0.05374 0.05435 Eigenvalues --- 0.05495 0.05618 0.05637 0.05686 0.05807 Eigenvalues --- 0.05815 0.05920 0.06053 0.06304 0.06336 Eigenvalues --- 0.06727 0.07051 0.07141 0.07460 0.07773 Eigenvalues --- 0.07940 0.08081 0.08149 0.08293 0.08441 Eigenvalues --- 0.08575 0.08763 0.09198 0.09493 0.09703 Eigenvalues --- 0.09904 0.10229 0.10696 0.10898 0.10911 Eigenvalues --- 0.11016 0.11275 0.11459 0.11834 0.12348 Eigenvalues --- 0.12533 0.14279 0.15212 0.15681 0.15882 Eigenvalues --- 0.15904 0.15981 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16054 0.16204 0.16912 0.17706 Eigenvalues --- 0.18425 0.19382 0.20065 0.20434 0.20636 Eigenvalues --- 0.21298 0.21476 0.21750 0.23555 0.23908 Eigenvalues --- 0.24311 0.24855 0.25206 0.25491 0.25723 Eigenvalues --- 0.26201 0.26237 0.26476 0.27124 0.27297 Eigenvalues --- 0.27475 0.27604 0.28130 0.28582 0.28780 Eigenvalues --- 0.28980 0.29655 0.29960 0.30153 0.31044 Eigenvalues --- 0.32211 0.33470 0.33550 0.33807 0.33829 Eigenvalues --- 0.33856 0.33875 0.33974 0.33995 0.34013 Eigenvalues --- 0.34030 0.34041 0.34072 0.34082 0.34090 Eigenvalues --- 0.34116 0.34155 0.34172 0.34179 0.34189 Eigenvalues --- 0.34192 0.34331 0.34351 0.34423 0.34469 Eigenvalues --- 0.34571 0.34796 0.34893 0.35021 0.36027 Eigenvalues --- 0.38038 0.54041 0.85863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-7.48986214D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.30975 0.69025 Iteration 1 RMS(Cart)= 0.03282841 RMS(Int)= 0.00199373 Iteration 2 RMS(Cart)= 0.00295473 RMS(Int)= 0.00051553 Iteration 3 RMS(Cart)= 0.00001139 RMS(Int)= 0.00051540 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00051540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94576 -0.00131 0.00461 -0.01319 -0.00872 2.93703 R2 2.93252 -0.00133 0.00344 -0.01013 -0.00671 2.92581 R3 2.06352 0.00085 0.00116 0.00060 0.00176 2.06528 R4 2.06548 -0.00024 0.00029 -0.00087 -0.00059 2.06489 R5 2.87325 -0.00165 -0.00176 0.00054 -0.00126 2.87198 R6 2.05947 0.00037 -0.00065 0.00250 0.00185 2.06133 R7 2.07026 0.00020 0.00101 -0.00160 -0.00059 2.06967 R8 2.97877 -0.00038 -0.00795 0.00295 -0.00484 2.97393 R9 2.97717 0.00121 -0.00134 -0.00936 -0.01069 2.96647 R10 2.07073 0.00026 0.00047 0.00050 0.00097 2.07170 R11 2.88767 0.00120 -0.00044 0.00042 -0.00012 2.88755 R12 2.52936 0.00024 -0.00009 0.00142 0.00129 2.53065 R13 2.92939 -0.00090 -0.00046 0.00137 0.00091 2.93030 R14 2.90026 0.00021 -0.00247 0.00231 -0.00017 2.90009 R15 2.93008 0.00030 -0.00324 -0.00118 -0.00435 2.92573 R16 2.06425 0.00052 0.00187 -0.00039 0.00147 2.06572 R17 2.07178 0.00002 -0.00145 0.00254 0.00110 2.07287 R18 2.31720 -0.00221 -0.00269 0.00578 0.00309 2.32029 R19 2.95976 -0.00446 -0.00971 0.00725 -0.00227 2.95749 R20 2.05282 0.00000 -0.00015 0.00225 0.00209 2.05491 R21 2.82961 0.00095 0.00465 -0.00624 -0.00178 2.82783 R22 2.97216 -0.00044 -0.00828 0.00591 -0.00237 2.96979 R23 2.06287 -0.00034 0.00066 -0.00159 -0.00093 2.06194 R24 2.06177 0.00088 0.00142 0.00033 0.00175 2.06352 R25 2.98513 -0.00019 -0.00418 0.00067 -0.00352 2.98161 R26 3.01007 -0.00403 -0.00658 -0.00113 -0.00773 3.00234 R27 2.06398 0.00013 -0.00035 0.00275 0.00239 2.06638 R28 2.93138 0.00028 -0.00252 0.00241 -0.00015 2.93123 R29 2.95287 -0.00095 -0.00078 -0.00109 -0.00187 2.95100 R30 2.94723 0.00120 -0.00008 0.00107 0.00105 2.94827 R31 3.55500 -0.00086 0.00390 -0.01424 -0.01033 3.54467 R32 3.59990 -0.00078 -0.00361 -0.00038 -0.00398 3.59591 R33 2.89074 0.00014 0.00248 -0.00532 -0.00279 2.88795 R34 2.06299 0.00046 0.00079 0.00110 0.00189 2.06488 R35 2.06283 -0.00020 -0.00033 0.00130 0.00097 2.06380 R36 2.91956 -0.00076 0.00038 -0.00605 -0.00564 2.91392 R37 2.06879 0.00010 0.00003 0.00055 0.00058 2.06937 R38 2.06984 0.00002 0.00208 -0.00312 -0.00104 2.06880 R39 2.04804 0.00106 0.00348 -0.00131 0.00217 2.05021 R40 2.07073 -0.00006 0.00040 -0.00031 0.00009 2.07081 R41 2.07066 0.00012 -0.00011 0.00070 0.00059 2.07125 R42 2.05614 0.00034 0.00106 0.00077 0.00183 2.05797 R43 2.06028 0.00113 0.00084 0.00168 0.00252 2.06281 R44 3.45894 -0.00051 -0.00318 -0.00147 -0.00466 3.45428 R45 2.87537 -0.00032 0.00060 -0.00324 -0.00264 2.87273 R46 2.06743 0.00007 0.00060 -0.00080 -0.00020 2.06724 R47 2.06591 -0.00009 0.00059 -0.00065 -0.00006 2.06584 R48 3.46616 -0.00039 -0.00395 0.00061 -0.00334 3.46282 R49 2.06558 -0.00021 0.00055 -0.00072 -0.00017 2.06541 R50 2.06759 0.00011 0.00073 -0.00090 -0.00017 2.06742 R51 2.06035 0.00131 0.00206 -0.00131 0.00075 2.06110 R52 2.06943 0.00031 0.00062 -0.00008 0.00054 2.06996 R53 2.06924 -0.00020 -0.00095 0.00135 0.00040 2.06964 R54 2.05459 -0.00116 0.00080 0.00030 0.00110 2.05569 R55 2.06998 0.00032 0.00064 -0.00056 0.00008 2.07006 R56 2.07115 0.00005 -0.00049 0.00056 0.00007 2.07121 A1 1.82692 0.00084 -0.00259 0.00515 0.00264 1.82956 A2 1.93571 -0.00007 0.00236 -0.00108 0.00134 1.93705 A3 1.97027 -0.00024 0.00249 -0.00704 -0.00467 1.96560 A4 1.91697 -0.00002 -0.00101 0.00574 0.00465 1.92162 A5 1.95747 -0.00057 0.00307 -0.00623 -0.00314 1.95433 A6 1.85776 0.00006 -0.00417 0.00359 -0.00056 1.85720 A7 1.79982 -0.00019 -0.00070 0.00185 0.00121 1.80103 A8 1.97064 0.00004 0.00087 -0.00365 -0.00290 1.96774 A9 1.93871 -0.00006 0.00433 -0.01075 -0.00637 1.93234 A10 1.97194 0.00057 -0.00565 0.01674 0.01104 1.98298 A11 1.93445 -0.00052 0.00097 -0.00786 -0.00687 1.92757 A12 1.85071 0.00013 0.00030 0.00291 0.00323 1.85393 A13 1.79742 -0.00099 -0.01030 0.01596 0.00582 1.80324 A14 1.98247 -0.00191 -0.00419 -0.00479 -0.00891 1.97356 A15 1.93373 -0.00007 -0.00338 0.00015 -0.00339 1.93035 A16 1.99074 0.00318 0.00995 -0.01225 -0.00256 1.98818 A17 1.92666 -0.00053 0.00132 0.00292 0.00442 1.93108 A18 1.83535 0.00027 0.00611 -0.00177 0.00447 1.83982 A19 1.86159 -0.00033 -0.00545 0.01207 0.00660 1.86818 A20 2.20102 -0.00024 0.00299 -0.00423 -0.00181 2.19921 A21 2.16410 0.00050 0.00596 -0.01584 -0.00932 2.15479 A22 1.66611 -0.00037 0.00158 0.00061 0.00211 1.66823 A23 1.93905 -0.00100 -0.00678 0.00696 0.00029 1.93933 A24 1.99131 0.00123 0.00238 -0.00698 -0.00461 1.98670 A25 1.96468 0.00036 -0.00516 0.00878 0.00363 1.96831 A26 2.04048 0.00018 0.00565 -0.01064 -0.00492 2.03556 A27 1.86025 -0.00041 0.00141 0.00189 0.00324 1.86349 A28 2.13952 -0.00071 0.00100 -0.01138 -0.01068 2.12884 A29 1.87205 0.00124 0.00732 -0.01040 -0.00309 1.86897 A30 1.87500 -0.00116 -0.00380 0.01080 0.00720 1.88221 A31 1.79240 0.00011 0.00197 0.00284 0.00482 1.79721 A32 1.89394 0.00108 0.00153 0.00315 0.00489 1.89882 A33 1.87587 -0.00049 -0.00947 0.00621 -0.00331 1.87257 A34 2.05929 0.00387 0.00517 -0.01323 -0.01368 2.04562 A35 2.17482 -0.00036 -0.00766 -0.00925 -0.02072 2.15410 A36 2.04143 -0.00387 -0.00981 0.00722 -0.00869 2.03275 A37 2.06032 0.00052 0.00099 -0.00032 0.00132 2.06164 A38 2.20722 -0.00114 -0.00188 0.00109 -0.00216 2.20506 A39 2.00529 0.00049 0.00043 -0.00205 -0.00101 2.00429 A40 1.95442 0.00069 0.00072 -0.00238 -0.00170 1.95272 A41 1.93960 0.00017 0.00098 -0.00086 -0.00017 1.93943 A42 1.91744 -0.00019 0.00178 -0.00787 -0.00577 1.91168 A43 1.93598 -0.00125 0.00036 -0.00219 -0.00182 1.93416 A44 1.85979 0.00044 -0.00203 0.00888 0.00687 1.86666 A45 1.85203 0.00013 -0.00206 0.00509 0.00302 1.85504 A46 1.98659 0.00011 0.00318 -0.00538 -0.00234 1.98424 A47 1.96355 -0.00136 -0.00482 0.01196 0.00705 1.97060 A48 1.84605 0.00055 0.00188 -0.00616 -0.00407 1.84198 A49 1.93161 0.00083 0.00763 -0.00930 -0.00142 1.93019 A50 1.84649 0.00008 -0.00439 0.00686 0.00228 1.84877 A51 1.88042 -0.00015 -0.00434 0.00239 -0.00197 1.87845 A52 1.90458 0.00045 0.00373 0.00077 0.00429 1.90887 A53 2.01889 -0.00021 -0.00202 -0.00392 -0.00559 2.01331 A54 1.75260 -0.00088 -0.00070 0.00585 0.00504 1.75764 A55 1.93928 -0.00003 0.00587 -0.00417 0.00171 1.94099 A56 1.94779 -0.00051 -0.01439 0.00655 -0.00776 1.94003 A57 1.89332 0.00108 0.00575 -0.00367 0.00199 1.89531 A58 1.95504 0.00020 -0.00133 0.00458 0.00316 1.95820 A59 1.89315 -0.00031 -0.00241 -0.00343 -0.00585 1.88730 A60 1.98303 -0.00162 -0.00451 0.00714 0.00262 1.98565 A61 1.93152 0.00011 0.00337 -0.01184 -0.00845 1.92307 A62 1.86072 0.00097 0.00031 0.00567 0.00602 1.86673 A63 1.83707 0.00071 0.00515 -0.00306 0.00210 1.83917 A64 1.95873 -0.00040 0.00185 -0.00027 0.00161 1.96034 A65 1.90156 0.00034 0.00813 -0.00463 0.00352 1.90507 A66 1.90035 0.00087 0.00108 0.00773 0.00879 1.90913 A67 1.90078 0.00020 -0.00026 -0.00430 -0.00453 1.89625 A68 1.94136 -0.00068 -0.00488 -0.00078 -0.00569 1.93567 A69 1.85800 -0.00031 -0.00614 0.00223 -0.00393 1.85407 A70 1.95563 0.00013 -0.00037 -0.00085 -0.00111 1.95451 A71 1.90728 0.00042 0.00059 0.00204 0.00262 1.90990 A72 1.90667 -0.00012 0.00148 0.00086 0.00228 1.90895 A73 1.91552 -0.00027 -0.00248 -0.00109 -0.00360 1.91192 A74 1.92725 -0.00008 0.00182 -0.00125 0.00054 1.92779 A75 1.84833 -0.00009 -0.00107 0.00040 -0.00066 1.84767 A76 1.98031 -0.00023 -0.00054 0.00336 0.00278 1.98309 A77 1.93496 0.00037 0.00231 0.00092 0.00326 1.93822 A78 1.88892 0.00027 0.00207 0.00119 0.00325 1.89218 A79 1.89775 -0.00018 -0.00044 -0.00125 -0.00172 1.89603 A80 1.90588 -0.00003 0.00303 -0.00994 -0.00686 1.89902 A81 1.85145 -0.00019 -0.00684 0.00571 -0.00116 1.85029 A82 1.91273 -0.00042 0.00180 -0.00191 -0.00012 1.91261 A83 1.96062 0.00058 -0.00036 0.00252 0.00216 1.96278 A84 1.92999 0.00037 0.00270 -0.00070 0.00200 1.93199 A85 1.86492 0.00004 0.00076 -0.00077 -0.00001 1.86491 A86 1.88438 0.00004 -0.00301 0.00417 0.00116 1.88554 A87 1.90862 -0.00065 -0.00209 -0.00321 -0.00530 1.90332 A88 1.70626 -0.00053 -0.00377 0.00120 -0.00262 1.70364 A89 1.86307 -0.00004 -0.00011 0.00188 0.00178 1.86486 A90 1.86660 -0.00001 0.00857 -0.00853 0.00005 1.86665 A91 1.93122 0.00008 0.00008 -0.00234 -0.00227 1.92895 A92 1.95160 -0.00012 0.00034 -0.00265 -0.00228 1.94932 A93 1.94331 0.00019 -0.00342 0.00681 0.00338 1.94670 A94 1.90636 -0.00009 -0.00487 0.00404 -0.00082 1.90555 A95 1.87965 0.00033 -0.00008 0.00346 0.00337 1.88302 A96 1.93834 -0.00023 -0.00436 0.00740 0.00307 1.94141 A97 1.95092 0.00009 0.00212 -0.00540 -0.00328 1.94764 A98 1.92611 -0.00005 0.00015 -0.00333 -0.00319 1.92292 A99 1.85959 -0.00007 0.00850 -0.00741 0.00112 1.86072 A100 1.90757 -0.00005 -0.00574 0.00453 -0.00121 1.90636 A101 1.73232 -0.00059 -0.00555 0.00541 -0.00019 1.73213 A102 1.99424 -0.00089 -0.00252 0.00346 0.00096 1.99520 A103 1.91682 0.00086 0.00613 -0.00448 0.00164 1.91846 A104 1.91181 -0.00008 -0.00352 0.00620 0.00269 1.91451 A105 1.88091 -0.00011 -0.00135 -0.00133 -0.00268 1.87823 A106 1.87539 0.00033 -0.00041 -0.00187 -0.00226 1.87313 A107 1.88102 -0.00009 0.00178 -0.00236 -0.00059 1.88043 A108 1.97496 0.00140 0.00152 -0.00082 0.00070 1.97565 A109 1.92292 -0.00024 0.00371 -0.00428 -0.00057 1.92236 A110 1.90798 -0.00034 -0.00403 0.00988 0.00584 1.91382 A111 1.89697 -0.00069 -0.00191 -0.00449 -0.00640 1.89057 A112 1.88439 -0.00019 -0.00056 -0.00034 -0.00091 1.88348 A113 1.87357 0.00001 0.00120 0.00012 0.00131 1.87487 D1 0.02093 0.00084 0.01654 -0.00845 0.00799 0.02892 D2 -2.11295 0.00025 0.02337 -0.02799 -0.00462 -2.11757 D3 2.09383 0.00010 0.01936 -0.02176 -0.00239 2.09144 D4 -2.04541 0.00042 0.01804 -0.01767 0.00027 -2.04514 D5 2.10390 -0.00018 0.02487 -0.03720 -0.01234 2.09155 D6 0.02749 -0.00033 0.02086 -0.03097 -0.01011 0.01738 D7 2.15470 0.00056 0.02003 -0.01675 0.00320 2.15789 D8 0.02082 -0.00004 0.02686 -0.03628 -0.00941 0.01141 D9 -2.05558 -0.00019 0.02285 -0.03005 -0.00718 -2.06277 D10 -0.55041 -0.00137 -0.02143 0.02313 0.00169 -0.54872 D11 1.61143 0.00079 -0.01851 0.01618 -0.00260 1.60883 D12 -2.61052 -0.00018 -0.01583 0.01084 -0.00511 -2.61563 D13 1.52861 -0.00100 -0.02061 0.02762 0.00711 1.53572 D14 -2.59273 0.00116 -0.01768 0.02066 0.00281 -2.58992 D15 -0.53150 0.00019 -0.01501 0.01532 0.00031 -0.53120 D16 -2.69251 -0.00129 -0.02455 0.03196 0.00748 -2.68504 D17 -0.53067 0.00087 -0.02162 0.02500 0.00318 -0.52749 D18 1.53056 -0.00010 -0.01895 0.01966 0.00068 1.53124 D19 0.54400 -0.00026 -0.00725 -0.00945 -0.01653 0.52747 D20 -2.25144 -0.00014 -0.01874 0.01688 -0.00173 -2.25316 D21 2.67701 -0.00002 -0.00968 -0.00361 -0.01321 2.66379 D22 -0.11844 0.00010 -0.02117 0.02273 0.00159 -0.11684 D23 -1.53187 0.00016 -0.01239 0.00584 -0.00652 -1.53838 D24 1.95588 0.00028 -0.02388 0.03218 0.00829 1.96417 D25 0.84041 0.00076 0.01948 -0.03259 -0.01310 0.82731 D26 -1.19728 0.00083 0.02648 -0.04476 -0.01825 -1.21553 D27 2.98261 0.00124 0.02801 -0.04745 -0.01942 2.96319 D28 -1.31596 0.00197 0.02615 -0.03065 -0.00462 -1.32058 D29 2.92953 0.00204 0.03314 -0.04282 -0.00977 2.91976 D30 0.82624 0.00245 0.03467 -0.04550 -0.01094 0.81530 D31 2.90549 -0.00010 0.01059 -0.02235 -0.01177 2.89372 D32 0.86780 -0.00003 0.01759 -0.03452 -0.01693 0.85087 D33 -1.23550 0.00038 0.01912 -0.03721 -0.01809 -1.25359 D34 -1.43453 -0.00026 -0.01635 -0.02065 -0.03730 -1.47183 D35 2.78657 -0.00102 -0.02639 -0.00739 -0.03383 2.75274 D36 0.77436 -0.00049 -0.01714 -0.01476 -0.03201 0.74236 D37 0.61816 -0.00064 -0.02579 -0.01209 -0.03800 0.58016 D38 -1.44392 -0.00140 -0.03582 0.00117 -0.03453 -1.47845 D39 2.82706 -0.00087 -0.02658 -0.00620 -0.03271 2.79434 D40 2.73143 0.00075 -0.01383 -0.01684 -0.03094 2.70049 D41 0.66935 0.00000 -0.02387 -0.00358 -0.02748 0.64188 D42 -1.34285 0.00053 -0.01462 -0.01096 -0.02565 -1.36851 D43 -0.85801 -0.00064 -0.01023 0.02945 0.01919 -0.83881 D44 1.15877 -0.00184 -0.01860 0.04026 0.02171 1.18049 D45 -2.96215 -0.00194 -0.01649 0.04176 0.02534 -2.93681 D46 1.94664 -0.00093 0.00031 0.00653 0.00661 1.95325 D47 -2.31976 -0.00213 -0.00805 0.01734 0.00912 -2.31064 D48 -0.15750 -0.00224 -0.00594 0.01884 0.01275 -0.14475 D49 3.03526 -0.00102 -0.00366 -0.01017 -0.01379 3.02147 D50 0.05630 0.00000 -0.00018 0.00005 0.00010 0.05640 D51 0.29651 -0.00069 -0.01493 0.01485 0.00007 0.29658 D52 -2.68245 0.00034 -0.01145 0.02508 0.01396 -2.66849 D53 1.01627 -0.00046 -0.00910 0.01757 0.00843 1.02470 D54 -1.09941 -0.00035 -0.01017 0.02023 0.01003 -1.08938 D55 3.12110 -0.00070 -0.01387 0.02206 0.00814 3.12925 D56 -0.82878 0.00033 -0.00476 0.00853 0.00384 -0.82493 D57 -2.94446 0.00045 -0.00582 0.01119 0.00544 -2.93902 D58 1.27605 0.00009 -0.00953 0.01302 0.00356 1.27961 D59 -3.08781 0.00015 -0.00946 0.01455 0.00507 -3.08274 D60 1.07969 0.00027 -0.01053 0.01722 0.00667 1.08636 D61 -0.98298 -0.00009 -0.01423 0.01905 0.00478 -0.97820 D62 -0.93378 -0.00061 -0.03858 0.06932 0.03079 -0.90298 D63 -3.06133 -0.00051 -0.03990 0.07882 0.03899 -3.02234 D64 1.16695 -0.00017 -0.04112 0.07528 0.03421 1.20116 D65 0.98808 -0.00011 -0.03103 0.05815 0.02709 1.01517 D66 -1.13947 -0.00001 -0.03235 0.06765 0.03528 -1.10419 D67 3.08880 0.00033 -0.03357 0.06411 0.03051 3.11931 D68 -3.08053 0.00017 -0.03252 0.06361 0.03106 -3.04947 D69 1.07510 0.00026 -0.03384 0.07312 0.03925 1.11435 D70 -0.97981 0.00060 -0.03506 0.06957 0.03448 -0.94533 D71 -1.62316 -0.00376 -0.05875 -0.10308 -0.16096 -1.78412 D72 1.65533 -0.00028 0.01944 0.03233 0.05140 1.70673 D73 0.47701 -0.00246 -0.04646 -0.12182 -0.16767 0.30934 D74 -2.52769 0.00103 0.03173 0.01359 0.04469 -2.48300 D75 2.45948 -0.00254 -0.05560 -0.11228 -0.16721 2.29228 D76 -0.54521 0.00095 0.02259 0.02313 0.04515 -0.50006 D77 -2.40715 -0.00039 -0.00278 -0.00367 -0.00649 -2.41364 D78 -0.20568 -0.00021 0.00681 -0.01173 -0.00490 -0.21058 D79 1.82735 0.00043 0.01234 -0.01419 -0.00186 1.82549 D80 0.87006 0.00252 0.07273 0.13193 0.20478 1.07484 D81 3.07153 0.00270 0.08232 0.12387 0.20637 -3.00528 D82 -1.17862 0.00334 0.08785 0.12141 0.20941 -0.96922 D83 1.83442 -0.00187 -0.01259 0.01964 0.00685 1.84127 D84 -0.34151 -0.00087 -0.01435 0.02496 0.01064 -0.33087 D85 -2.38577 -0.00101 -0.01351 0.02410 0.01060 -2.37517 D86 -1.14898 -0.00089 -0.00925 0.02946 0.02015 -1.12883 D87 2.95828 0.00011 -0.01102 0.03478 0.02394 2.98222 D88 0.91402 -0.00003 -0.01017 0.03391 0.02390 0.93792 D89 -0.90270 -0.00004 0.01595 -0.01583 0.00073 -0.90197 D90 -3.11779 -0.00010 0.00684 -0.00871 -0.00141 -3.11920 D91 1.11692 0.00046 0.01347 -0.01419 -0.00027 1.11665 D92 1.27523 -0.00025 0.01805 -0.02039 -0.00213 1.27310 D93 -0.93986 -0.00032 0.00894 -0.01327 -0.00426 -0.94413 D94 -2.98833 0.00024 0.01558 -0.01875 -0.00313 -2.99146 D95 -2.99967 -0.00049 0.01466 -0.01050 0.00439 -2.99529 D96 1.06842 -0.00056 0.00554 -0.00338 0.00225 1.07067 D97 -0.98005 0.00000 0.01218 -0.00886 0.00338 -0.97667 D98 1.08464 0.00108 -0.01051 -0.00233 -0.01243 1.07221 D99 -1.16186 0.00103 -0.01527 0.00536 -0.00972 -1.17158 D100 3.00566 0.00002 -0.01669 0.00843 -0.00809 2.99757 D101 -2.96691 0.00002 -0.00791 0.00167 -0.00593 -2.97284 D102 1.06978 -0.00003 -0.01267 0.00936 -0.00322 1.06656 D103 -1.04589 -0.00105 -0.01409 0.01244 -0.00158 -1.04748 D104 -0.93472 0.00030 -0.01170 0.00368 -0.00769 -0.94241 D105 3.10197 0.00025 -0.01647 0.01136 -0.00498 3.09699 D106 0.98630 -0.00076 -0.01788 0.01444 -0.00334 0.98295 D107 1.68554 0.00005 0.02277 -0.01550 0.00721 1.69275 D108 -2.46064 0.00009 0.02448 -0.02981 -0.00539 -2.46603 D109 -0.42437 -0.00019 0.02663 -0.03163 -0.00508 -0.42944 D110 -0.55861 0.00032 0.01603 -0.01022 0.00582 -0.55279 D111 1.57839 0.00036 0.01775 -0.02453 -0.00678 1.57162 D112 -2.66852 0.00008 0.01989 -0.02634 -0.00646 -2.67498 D113 -2.56968 -0.00013 0.01973 -0.01483 0.00497 -2.56471 D114 -0.43268 -0.00008 0.02144 -0.02914 -0.00763 -0.44030 D115 1.60360 -0.00036 0.02359 -0.03095 -0.00731 1.59629 D116 -2.66440 -0.00018 -0.00248 -0.00530 -0.00771 -2.67211 D117 -0.52302 -0.00031 -0.00169 -0.00378 -0.00544 -0.52846 D118 1.50071 -0.00019 -0.00745 0.00429 -0.00312 1.49759 D119 -0.48067 0.00024 0.00611 -0.01100 -0.00488 -0.48555 D120 1.66072 0.00011 0.00689 -0.00948 -0.00261 1.65811 D121 -2.59874 0.00023 0.00113 -0.00141 -0.00029 -2.59903 D122 1.66665 0.00032 -0.00423 -0.00799 -0.01216 1.65449 D123 -2.47515 0.00019 -0.00345 -0.00647 -0.00988 -2.48504 D124 -0.45143 0.00032 -0.00921 0.00160 -0.00756 -0.45899 D125 -0.96943 0.00012 0.02735 -0.04093 -0.01381 -0.98323 D126 -3.03962 -0.00003 0.02544 -0.04029 -0.01508 -3.05470 D127 1.10588 0.00013 0.02643 -0.03741 -0.01121 1.09467 D128 -2.98588 0.00026 0.02902 -0.04746 -0.01829 -3.00418 D129 1.22711 0.00012 0.02710 -0.04683 -0.01957 1.20754 D130 -0.91057 0.00028 0.02810 -0.04395 -0.01570 -0.92627 D131 1.15514 -0.00011 0.02714 -0.04397 -0.01675 1.13839 D132 -0.91506 -0.00026 0.02523 -0.04333 -0.01802 -0.93308 D133 -3.05274 -0.00010 0.02622 -0.04046 -0.01415 -3.06689 D134 -0.48013 -0.00014 -0.01024 0.00750 -0.00276 -0.48289 D135 1.62633 0.00009 -0.00377 -0.00122 -0.00502 1.62131 D136 -2.63715 0.00038 -0.00604 0.00313 -0.00293 -2.64008 D137 -2.59515 0.00005 -0.00861 0.01704 0.00843 -2.58672 D138 -0.48869 0.00028 -0.00213 0.00832 0.00617 -0.48252 D139 1.53102 0.00057 -0.00441 0.01267 0.00826 1.53928 D140 1.69914 -0.00137 -0.01653 0.02340 0.00688 1.70603 D141 -2.47758 -0.00114 -0.01006 0.01468 0.00462 -2.47296 D142 -0.45788 -0.00085 -0.01233 0.01903 0.00671 -0.45116 D143 2.50196 -0.00098 -0.01550 0.03410 0.01860 2.52056 D144 -1.62998 -0.00087 -0.01661 0.02986 0.01328 -1.61670 D145 0.37381 0.00070 -0.01180 0.02921 0.01743 0.39124 D146 -2.02109 0.00005 0.01747 -0.03550 -0.01805 -2.03915 D147 2.10003 0.00016 0.02185 -0.05010 -0.02825 2.07179 D148 0.04770 -0.00076 0.01536 -0.03775 -0.02240 0.02530 D149 1.09725 -0.00029 0.00067 -0.00658 -0.00590 1.09135 D150 -3.05898 -0.00025 -0.00230 -0.00710 -0.00938 -3.06835 D151 -1.04418 -0.00019 -0.00244 -0.00502 -0.00744 -1.05163 D152 -1.00966 -0.00061 -0.01059 0.00232 -0.00827 -1.01793 D153 1.11730 -0.00056 -0.01357 0.00180 -0.01176 1.10555 D154 3.13210 -0.00050 -0.01370 0.00388 -0.00982 3.12228 D155 -3.05204 0.00005 -0.00016 0.00268 0.00250 -3.04954 D156 -0.92508 0.00009 -0.00314 0.00216 -0.00098 -0.92606 D157 1.08972 0.00016 -0.00328 0.00424 0.00095 1.09067 D158 -0.57158 0.00033 0.00217 0.00595 0.00817 -0.56341 D159 -2.73337 0.00016 -0.00011 0.00334 0.00328 -2.73009 D160 1.53697 0.00050 0.00663 0.00261 0.00926 1.54623 D161 -2.69382 -0.00011 0.00340 0.00468 0.00808 -2.68573 D162 1.42758 -0.00028 0.00112 0.00207 0.00320 1.43078 D163 -0.58527 0.00006 0.00786 0.00134 0.00918 -0.57609 D164 1.55813 0.00021 0.00511 0.00557 0.01070 1.56884 D165 -0.60366 0.00003 0.00283 0.00296 0.00582 -0.59784 D166 -2.61650 0.00038 0.00957 0.00223 0.01180 -2.60470 D167 -0.78430 -0.00025 0.00462 -0.00986 -0.00521 -0.78951 D168 -2.87574 -0.00008 -0.00024 -0.00330 -0.00351 -2.87926 D169 1.33286 0.00000 0.00045 -0.00176 -0.00130 1.33155 D170 0.88788 0.00011 0.00980 -0.01953 -0.00975 0.87814 D171 -1.22292 0.00010 0.01228 -0.02211 -0.00985 -1.23277 D172 2.92478 0.00028 0.02128 -0.02943 -0.00817 2.91661 D173 2.92362 0.00001 0.02024 -0.03009 -0.00984 2.91378 D174 0.81281 0.00000 0.02273 -0.03268 -0.00995 0.80287 D175 -1.32267 0.00017 0.03173 -0.04000 -0.00827 -1.33093 D176 -1.22157 -0.00007 0.01175 -0.02184 -0.01009 -1.23166 D177 2.95081 -0.00008 0.01424 -0.02443 -0.01020 2.94061 D178 0.81533 0.00010 0.02324 -0.03175 -0.00852 0.80681 D179 -0.56867 0.00050 -0.01442 0.03522 0.02076 -0.54791 D180 1.54979 0.00039 -0.01971 0.04447 0.02472 1.57451 D181 -2.66431 0.00026 -0.02153 0.04375 0.02222 -2.64209 Item Value Threshold Converged? Maximum Force 0.004458 0.000450 NO RMS Force 0.000882 0.000300 NO Maximum Displacement 0.308728 0.001800 NO RMS Displacement 0.033538 0.001200 NO Predicted change in Energy=-1.568039D-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 3.420266 -0.187802 1.749044 2 6 0 2.534453 -1.401140 1.350650 3 6 0 3.690803 0.558617 0.419828 4 6 0 2.416119 -1.263564 -0.158265 5 6 0 3.700162 -0.596346 -0.649103 6 6 0 2.643137 1.689906 0.125168 7 6 0 1.284075 1.392015 -0.553967 8 8 0 1.179270 1.669193 -1.745518 9 6 0 1.277998 -1.283185 -0.863712 10 1 0 1.329910 -1.059970 -1.926700 11 6 0 -0.108274 -1.376233 -0.307950 12 6 0 -0.863077 0.000128 -0.383177 13 6 0 -0.052263 1.202553 0.238273 14 6 0 -2.327120 -0.063103 0.230640 15 6 0 -2.369741 0.440968 1.706510 16 6 0 -1.038210 0.236806 2.428216 17 6 0 0.102698 1.041153 1.773190 18 6 0 -0.756467 2.566131 -0.050426 19 1 0 -0.960334 0.222975 -1.449281 20 16 0 -3.455930 0.981708 -0.842962 21 6 0 -4.953477 -0.056973 -0.702249 22 6 0 -4.510310 -1.497871 -0.898143 23 16 0 -3.089679 -1.806452 0.217400 24 6 0 4.948323 -1.501302 -0.482818 25 6 0 3.704849 -0.097840 -2.100535 26 1 0 4.362640 -0.519851 2.191879 27 1 0 2.941311 0.456956 2.489898 28 1 0 1.572843 -1.408352 1.865541 29 1 0 3.028160 -2.343391 1.611288 30 1 0 4.663443 1.063396 0.451943 31 1 0 3.114838 2.391984 -0.567310 32 1 0 2.459190 2.229952 1.062047 33 1 0 -0.097227 -1.757095 0.714493 34 1 0 -0.689577 -2.090619 -0.894580 35 1 0 -2.611721 1.506496 1.714571 36 1 0 -3.181714 -0.060475 2.237524 37 1 0 -1.142425 0.535958 3.476459 38 1 0 -0.793745 -0.830191 2.444404 39 1 0 1.047138 0.568729 2.022002 40 1 0 0.135714 2.039136 2.224603 41 1 0 -0.106454 3.389710 0.266655 42 1 0 -1.692585 2.674688 0.495365 43 1 0 -0.951210 2.681247 -1.118317 44 1 0 -5.640410 0.265387 -1.490222 45 1 0 -5.430034 0.087556 0.270932 46 1 0 -4.222691 -1.685996 -1.935669 47 1 0 -5.294663 -2.203279 -0.608157 48 1 0 5.034420 -1.972027 0.497286 49 1 0 5.858794 -0.915822 -0.650478 50 1 0 4.924977 -2.302949 -1.228669 51 1 0 2.917896 0.623913 -2.308234 52 1 0 3.588913 -0.941523 -2.789533 53 1 0 4.666508 0.378320 -2.323660 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4858366 0.1483792 0.1433130 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 2527.3968622296 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 = 2527.3161672338 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= 1.40D-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= 0.999382 -0.035158 -0.000202 0.000436 Ang= -4.03 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= 26284800. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 2614 2497. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.53D-15 for 1973 1099. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.86915459 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.001274411 0.001844976 0.000548944 2 6 -0.001237312 -0.000034495 0.000582508 3 6 0.001758759 0.000452227 0.000561327 4 6 0.002488977 0.000036703 -0.000033969 5 6 -0.001488121 0.002081652 -0.000034836 6 6 -0.005184905 0.001031578 0.000972117 7 6 0.015757417 0.002055053 -0.000011191 8 8 -0.006731241 -0.002989986 -0.002398484 9 6 0.003296702 -0.000598204 0.001361953 10 1 0.000029705 -0.000093376 -0.000254780 11 6 0.000118819 -0.001827021 -0.001521161 12 6 0.000058510 -0.000223571 -0.000809331 13 6 -0.002790598 -0.000748651 0.000373801 14 6 0.000742568 -0.001135111 0.000226538 15 6 0.000233081 0.000508166 -0.000148575 16 6 -0.000385180 -0.000098007 -0.000649129 17 6 -0.000089547 0.000022694 0.000071540 18 6 -0.000113564 -0.000033701 0.000383172 19 1 0.000467884 -0.000300055 -0.000162480 20 16 -0.000021837 -0.001390177 0.001391931 21 6 0.000151229 0.000265095 0.000536779 22 6 -0.000040648 -0.000203960 -0.000439703 23 16 -0.001694722 0.002549469 0.001081669 24 6 0.001264497 -0.000111260 -0.000108947 25 6 -0.000697025 -0.000064869 0.000517959 26 1 -0.000248701 0.000246562 -0.000034893 27 1 0.000006924 0.000539437 0.000085932 28 1 -0.000638435 -0.000528330 0.000664632 29 1 -0.000670697 -0.000226268 -0.000125844 30 1 -0.000678957 0.000150570 -0.000077631 31 1 0.000776805 -0.000496802 -0.000527194 32 1 -0.000380053 -0.000777758 0.000422947 33 1 0.000085750 -0.000278072 -0.000271555 34 1 0.000503811 -0.000992538 -0.000631482 35 1 -0.000224742 -0.000122407 -0.000644383 36 1 -0.000133056 0.000146980 0.000519642 37 1 -0.000079693 0.000034306 0.000049289 38 1 -0.000599948 -0.000029738 -0.000424712 39 1 -0.000140447 0.000396864 -0.000074864 40 1 -0.000125617 0.000408064 0.000480021 41 1 -0.000563816 -0.000054831 0.000317150 42 1 -0.000265780 0.000503253 0.000165588 43 1 0.000114325 0.000160836 -0.000544145 44 1 0.000152169 -0.000250153 -0.000185457 45 1 -0.000326659 -0.000238527 -0.000077315 46 1 0.000394813 -0.000136675 -0.000069653 47 1 -0.000226581 -0.000280439 0.000066711 48 1 0.000500769 0.000036038 -0.001647435 49 1 -0.000062252 0.000145486 -0.000075963 50 1 0.000438295 -0.000215738 -0.000181007 51 1 -0.001513254 0.000567352 0.000976592 52 1 -0.000437091 0.000225740 0.000347221 53 1 -0.000276918 0.000071621 -0.000539847 ------------------------------------------------------------------- Cartesian Forces: Max 0.015757417 RMS 0.001647080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003720521 RMS 0.000956177 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= 5.53D-04 DEPred=-1.57D-03 R=-3.52D-01 Trust test=-3.52D-01 RLast= 5.07D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00260 0.00287 0.00344 Eigenvalues --- 0.00391 0.00473 0.00639 0.00775 0.00900 Eigenvalues --- 0.01143 0.01441 0.01547 0.01750 0.01925 Eigenvalues --- 0.02161 0.02489 0.02764 0.02899 0.03332 Eigenvalues --- 0.03444 0.03608 0.03779 0.04091 0.04146 Eigenvalues --- 0.04160 0.04307 0.04366 0.04548 0.04620 Eigenvalues --- 0.04651 0.04776 0.04939 0.05055 0.05110 Eigenvalues --- 0.05154 0.05217 0.05285 0.05397 0.05452 Eigenvalues --- 0.05499 0.05592 0.05603 0.05647 0.05772 Eigenvalues --- 0.05806 0.05940 0.06190 0.06276 0.06408 Eigenvalues --- 0.06544 0.07074 0.07144 0.07577 0.07779 Eigenvalues --- 0.07898 0.08086 0.08152 0.08284 0.08463 Eigenvalues --- 0.08685 0.08839 0.09184 0.09508 0.09698 Eigenvalues --- 0.09865 0.10266 0.10616 0.10913 0.11000 Eigenvalues --- 0.11036 0.11282 0.11686 0.11802 0.12398 Eigenvalues --- 0.12516 0.14334 0.14865 0.15682 0.15868 Eigenvalues --- 0.15907 0.15987 0.16000 0.16000 0.16000 Eigenvalues --- 0.16010 0.16049 0.16373 0.17039 0.17707 Eigenvalues --- 0.18536 0.19414 0.19942 0.20483 0.20557 Eigenvalues --- 0.21075 0.21392 0.21471 0.22959 0.23805 Eigenvalues --- 0.24318 0.24690 0.25102 0.25467 0.25540 Eigenvalues --- 0.25895 0.26233 0.26448 0.26791 0.27298 Eigenvalues --- 0.27492 0.27608 0.27895 0.28573 0.28765 Eigenvalues --- 0.29014 0.29299 0.29897 0.30216 0.30723 Eigenvalues --- 0.32328 0.33467 0.33548 0.33808 0.33831 Eigenvalues --- 0.33856 0.33872 0.33984 0.33995 0.34026 Eigenvalues --- 0.34030 0.34048 0.34070 0.34083 0.34093 Eigenvalues --- 0.34109 0.34154 0.34171 0.34181 0.34190 Eigenvalues --- 0.34199 0.34331 0.34351 0.34420 0.34533 Eigenvalues --- 0.34595 0.34777 0.34885 0.35032 0.35846 Eigenvalues --- 0.37907 0.54188 0.85818 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-9.68517359D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.20262 0.27104 0.52635 Iteration 1 RMS(Cart)= 0.03622832 RMS(Int)= 0.00055816 Iteration 2 RMS(Cart)= 0.00097411 RMS(Int)= 0.00008432 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00008432 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93703 0.00095 0.01047 -0.00411 0.00639 2.94342 R2 2.92581 0.00023 0.00798 -0.00457 0.00344 2.92925 R3 2.06528 0.00034 -0.00052 0.00093 0.00041 2.06569 R4 2.06489 -0.00004 0.00069 -0.00061 0.00007 2.06496 R5 2.87198 -0.00117 -0.00034 -0.00112 -0.00149 2.87049 R6 2.06133 -0.00039 -0.00197 0.00124 -0.00073 2.06060 R7 2.06967 0.00057 0.00124 -0.00043 0.00081 2.07048 R8 2.97393 -0.00052 -0.00220 -0.00113 -0.00333 2.97060 R9 2.96647 0.00200 0.00751 -0.00379 0.00373 2.97020 R10 2.07170 -0.00002 -0.00041 0.00044 0.00003 2.07172 R11 2.88755 0.00050 -0.00024 -0.00042 -0.00068 2.88687 R12 2.53065 0.00222 -0.00109 0.00151 0.00041 2.53106 R13 2.93030 -0.00182 -0.00107 -0.00065 -0.00173 2.92857 R14 2.90009 0.00050 -0.00175 0.00107 -0.00068 2.89941 R15 2.92573 0.00295 0.00100 0.00019 0.00119 2.92691 R16 2.06572 -0.00031 0.00025 -0.00005 0.00020 2.06592 R17 2.07287 -0.00078 -0.00198 0.00093 -0.00104 2.07183 R18 2.32029 -0.00143 -0.00452 0.00201 -0.00251 2.31778 R19 2.95749 -0.00031 -0.00560 0.00072 -0.00491 2.95258 R20 2.05491 -0.00021 -0.00179 0.00124 -0.00055 2.05436 R21 2.82783 0.00183 0.00496 -0.00161 0.00338 2.83120 R22 2.96979 -0.00210 -0.00443 -0.00107 -0.00550 2.96429 R23 2.06194 0.00014 0.00125 -0.00093 0.00032 2.06226 R24 2.06352 0.00048 -0.00031 0.00087 0.00056 2.06408 R25 2.98161 0.00057 -0.00038 -0.00215 -0.00252 2.97909 R26 3.00234 -0.00209 0.00114 -0.00578 -0.00464 2.99770 R27 2.06638 0.00002 -0.00218 0.00144 -0.00074 2.06564 R28 2.93123 0.00024 -0.00180 0.00146 -0.00032 2.93090 R29 2.95100 -0.00086 0.00090 -0.00188 -0.00098 2.95002 R30 2.94827 0.00086 -0.00089 0.00190 0.00098 2.94926 R31 3.54467 0.00142 0.01122 -0.00719 0.00405 3.54872 R32 3.59591 -0.00054 0.00042 -0.00109 -0.00061 3.59530 R33 2.88795 0.00082 0.00412 -0.00192 0.00218 2.89014 R34 2.06488 -0.00033 -0.00091 0.00073 -0.00017 2.06471 R35 2.06380 -0.00049 -0.00102 0.00022 -0.00080 2.06300 R36 2.91392 0.00139 0.00478 -0.00273 0.00206 2.91598 R37 2.06937 -0.00006 -0.00044 0.00029 -0.00015 2.06922 R38 2.06880 0.00067 0.00241 -0.00117 0.00124 2.07005 R39 2.05021 0.00040 0.00093 0.00024 0.00117 2.05138 R40 2.07081 -0.00001 0.00024 -0.00021 0.00003 2.07084 R41 2.07125 -0.00032 -0.00055 0.00021 -0.00034 2.07090 R42 2.05797 -0.00050 -0.00065 0.00056 -0.00009 2.05788 R43 2.06281 -0.00055 -0.00137 0.00116 -0.00021 2.06259 R44 3.45428 0.00035 0.00129 -0.00097 0.00029 3.45456 R45 2.87273 0.00031 0.00256 -0.00144 0.00108 2.87381 R46 2.06724 0.00016 0.00061 -0.00025 0.00036 2.06760 R47 2.06584 -0.00006 0.00050 -0.00039 0.00011 2.06595 R48 3.46282 0.00068 -0.00035 0.00074 0.00038 3.46320 R49 2.06541 -0.00019 0.00055 -0.00056 0.00000 2.06540 R50 2.06742 0.00022 0.00069 -0.00025 0.00044 2.06786 R51 2.06110 0.00133 0.00097 0.00059 0.00156 2.06266 R52 2.06996 0.00005 0.00004 0.00019 0.00023 2.07019 R53 2.06964 -0.00032 -0.00104 0.00034 -0.00070 2.06894 R54 2.05569 -0.00147 -0.00027 -0.00031 -0.00058 2.05511 R55 2.07006 0.00034 0.00043 0.00000 0.00043 2.07048 R56 2.07121 -0.00030 -0.00043 0.00005 -0.00037 2.07084 A1 1.82956 -0.00063 -0.00408 0.00116 -0.00288 1.82668 A2 1.93705 0.00042 0.00073 0.00057 0.00134 1.93839 A3 1.96560 0.00013 0.00563 -0.00300 0.00261 1.96820 A4 1.92162 0.00029 -0.00448 0.00354 -0.00095 1.92067 A5 1.95433 0.00003 0.00485 -0.00341 0.00143 1.95577 A6 1.85720 -0.00021 -0.00273 0.00124 -0.00150 1.85570 A7 1.80103 0.00017 -0.00150 -0.00183 -0.00334 1.79769 A8 1.96774 0.00049 0.00298 0.00023 0.00327 1.97101 A9 1.93234 0.00032 0.00838 -0.00446 0.00395 1.93629 A10 1.98298 -0.00054 -0.01311 0.00866 -0.00445 1.97853 A11 1.92757 -0.00029 0.00622 -0.00513 0.00113 1.92870 A12 1.85393 -0.00014 -0.00235 0.00200 -0.00035 1.85358 A13 1.80324 -0.00057 -0.01250 -0.00060 -0.01310 1.79014 A14 1.97356 -0.00082 0.00391 -0.00109 0.00277 1.97633 A15 1.93035 -0.00035 0.00012 -0.00183 -0.00167 1.92868 A16 1.98818 0.00125 0.00963 0.00189 0.01160 1.99977 A17 1.93108 -0.00090 -0.00252 0.00059 -0.00195 1.92912 A18 1.83982 0.00127 0.00109 0.00093 0.00201 1.84183 A19 1.86818 -0.00066 -0.00941 -0.00063 -0.01005 1.85814 A20 2.19921 -0.00033 0.00373 -0.00070 0.00317 2.20237 A21 2.15479 0.00129 0.01197 -0.00058 0.01141 2.16620 A22 1.66823 -0.00027 -0.00048 -0.00321 -0.00367 1.66456 A23 1.93933 -0.00099 -0.00539 -0.00431 -0.00974 1.92960 A24 1.98670 0.00148 0.00549 0.00433 0.00984 1.99654 A25 1.96831 0.00050 -0.00683 0.00095 -0.00595 1.96236 A26 2.03556 -0.00011 0.00823 -0.00021 0.00804 2.04359 A27 1.86349 -0.00057 -0.00151 0.00180 0.00032 1.86381 A28 2.12884 0.00125 0.00928 0.00020 0.00960 2.13844 A29 1.86897 0.00083 0.00804 -0.00451 0.00354 1.87251 A30 1.88221 -0.00040 -0.00864 0.00325 -0.00545 1.87675 A31 1.79721 -0.00014 -0.00234 0.00127 -0.00102 1.79619 A32 1.89882 -0.00148 -0.00273 -0.00071 -0.00349 1.89533 A33 1.87257 -0.00010 -0.00458 0.00023 -0.00437 1.86820 A34 2.04562 0.00248 0.01485 -0.00137 0.01435 2.05996 A35 2.15410 0.00212 0.01068 -0.00020 0.01112 2.16522 A36 2.03275 -0.00330 -0.00055 0.00117 0.00153 2.03427 A37 2.06164 -0.00004 -0.00030 0.00134 0.00094 2.06258 A38 2.20506 0.00022 0.00029 -0.00100 -0.00055 2.20451 A39 2.00429 -0.00010 0.00113 0.00055 0.00158 2.00587 A40 1.95272 0.00019 0.00191 -0.00028 0.00166 1.95438 A41 1.93943 0.00041 0.00088 -0.00073 0.00019 1.93962 A42 1.91168 0.00043 0.00595 -0.00128 0.00461 1.91629 A43 1.93416 -0.00039 0.00173 -0.00266 -0.00093 1.93323 A44 1.86666 -0.00061 -0.00703 0.00320 -0.00384 1.86283 A45 1.85504 -0.00007 -0.00398 0.00202 -0.00195 1.85310 A46 1.98424 0.00018 0.00430 -0.00299 0.00134 1.98559 A47 1.97060 -0.00285 -0.00930 0.00122 -0.00803 1.96257 A48 1.84198 0.00080 0.00468 -0.00272 0.00192 1.84390 A49 1.93019 0.00242 0.00695 0.00130 0.00817 1.93836 A50 1.84877 -0.00037 -0.00517 0.00366 -0.00148 1.84729 A51 1.87845 -0.00015 -0.00174 -0.00037 -0.00213 1.87633 A52 1.90887 0.00025 -0.00058 -0.00162 -0.00213 1.90674 A53 2.01331 -0.00028 0.00292 -0.00197 0.00090 2.01421 A54 1.75764 0.00000 -0.00455 0.00160 -0.00294 1.75470 A55 1.94099 -0.00039 0.00312 0.00165 0.00477 1.94576 A56 1.94003 -0.00023 -0.00479 -0.00042 -0.00523 1.93479 A57 1.89531 0.00069 0.00280 0.00073 0.00353 1.89884 A58 1.95820 -0.00049 -0.00353 0.00292 -0.00057 1.95763 A59 1.88730 0.00069 0.00283 -0.00159 0.00120 1.88850 A60 1.98565 -0.00223 -0.00553 -0.00432 -0.00985 1.97580 A61 1.92307 0.00066 0.00930 -0.00201 0.00724 1.93031 A62 1.86673 0.00126 -0.00456 0.00502 0.00048 1.86721 A63 1.83917 0.00019 0.00225 -0.00027 0.00205 1.84123 A64 1.96034 -0.00043 0.00012 0.00100 0.00110 1.96144 A65 1.90507 0.00004 0.00340 0.00013 0.00352 1.90860 A66 1.90913 0.00031 -0.00619 0.00378 -0.00239 1.90675 A67 1.89625 0.00053 0.00341 -0.00170 0.00173 1.89798 A68 1.93567 -0.00026 0.00082 -0.00291 -0.00208 1.93359 A69 1.85407 -0.00017 -0.00155 -0.00039 -0.00194 1.85213 A70 1.95451 0.00139 0.00060 0.00037 0.00096 1.95547 A71 1.90990 -0.00025 -0.00164 0.00156 -0.00009 1.90981 A72 1.90895 -0.00061 -0.00069 0.00061 -0.00006 1.90889 A73 1.91192 -0.00003 0.00098 -0.00184 -0.00084 1.91108 A74 1.92779 -0.00070 0.00095 0.00000 0.00095 1.92874 A75 1.84767 0.00013 -0.00029 -0.00074 -0.00103 1.84664 A76 1.98309 -0.00066 -0.00263 0.00241 -0.00021 1.98289 A77 1.93822 0.00045 -0.00084 0.00112 0.00026 1.93849 A78 1.89218 -0.00024 -0.00102 0.00072 -0.00029 1.89189 A79 1.89603 -0.00061 0.00104 -0.00100 0.00005 1.89608 A80 1.89902 0.00136 0.00778 -0.00480 0.00298 1.90200 A81 1.85029 -0.00024 -0.00429 0.00135 -0.00292 1.84736 A82 1.91261 -0.00053 0.00146 -0.00201 -0.00054 1.91207 A83 1.96278 -0.00018 -0.00200 0.00132 -0.00068 1.96209 A84 1.93199 0.00031 0.00047 0.00056 0.00102 1.93301 A85 1.86491 0.00034 0.00058 0.00042 0.00100 1.86591 A86 1.88554 0.00002 -0.00322 0.00220 -0.00102 1.88452 A87 1.90332 0.00004 0.00263 -0.00244 0.00020 1.90351 A88 1.70364 -0.00038 -0.00079 -0.00180 -0.00238 1.70126 A89 1.86486 -0.00021 -0.00151 0.00149 0.00004 1.86490 A90 1.86665 0.00009 0.00649 -0.00361 0.00286 1.86952 A91 1.92895 0.00037 0.00187 -0.00096 0.00091 1.92986 A92 1.94932 -0.00004 0.00207 -0.00121 0.00084 1.95016 A93 1.94670 -0.00012 -0.00530 0.00267 -0.00262 1.94408 A94 1.90555 -0.00007 -0.00306 0.00131 -0.00173 1.90381 A95 1.88302 0.00030 -0.00274 0.00294 0.00031 1.88333 A96 1.94141 -0.00064 -0.00578 0.00242 -0.00337 1.93804 A97 1.94764 0.00029 0.00423 -0.00236 0.00184 1.94948 A98 1.92292 0.00019 0.00265 -0.00187 0.00078 1.92370 A99 1.86072 -0.00011 0.00558 -0.00287 0.00268 1.86340 A100 1.90636 0.00000 -0.00342 0.00147 -0.00193 1.90443 A101 1.73213 -0.00012 -0.00408 0.00183 -0.00191 1.73022 A102 1.99520 -0.00156 -0.00268 -0.00093 -0.00361 1.99159 A103 1.91846 0.00057 0.00337 -0.00014 0.00323 1.92169 A104 1.91451 -0.00029 -0.00483 0.00252 -0.00230 1.91221 A105 1.87823 0.00040 0.00111 -0.00087 0.00024 1.87847 A106 1.87313 0.00081 0.00149 -0.00038 0.00112 1.87425 A107 1.88043 0.00016 0.00183 -0.00024 0.00158 1.88201 A108 1.97565 0.00196 0.00060 0.00243 0.00304 1.97869 A109 1.92236 -0.00015 0.00328 -0.00244 0.00084 1.92320 A110 1.91382 -0.00112 -0.00773 0.00349 -0.00423 1.90959 A111 1.89057 -0.00060 0.00364 -0.00333 0.00032 1.89089 A112 1.88348 -0.00022 0.00030 0.00024 0.00055 1.88403 A113 1.87487 0.00007 -0.00013 -0.00054 -0.00068 1.87420 D1 0.02892 0.00021 0.00624 -0.00093 0.00531 0.03423 D2 -2.11757 0.00048 0.02150 -0.01040 0.01110 -2.10647 D3 2.09144 0.00011 0.01667 -0.01003 0.00663 2.09807 D4 -2.04514 0.00001 0.01354 -0.00610 0.00744 -2.03771 D5 2.09155 0.00028 0.02881 -0.01558 0.01322 2.10478 D6 0.01738 -0.00009 0.02397 -0.01520 0.00875 0.02613 D7 2.15789 -0.00009 0.01273 -0.00606 0.00666 2.16456 D8 0.01141 0.00018 0.02799 -0.01554 0.01245 0.02386 D9 -2.06277 -0.00019 0.02315 -0.01516 0.00798 -2.05479 D10 -0.54872 -0.00123 -0.01769 -0.00239 -0.02013 -0.56885 D11 1.60883 -0.00054 -0.01203 -0.00110 -0.01312 1.59570 D12 -2.61563 0.00030 -0.00800 -0.00188 -0.00991 -2.62554 D13 1.53572 -0.00095 -0.02138 0.00075 -0.02067 1.51504 D14 -2.58992 -0.00026 -0.01572 0.00204 -0.01367 -2.60359 D15 -0.53120 0.00058 -0.01169 0.00126 -0.01045 -0.54165 D16 -2.68504 -0.00101 -0.02468 0.00246 -0.02226 -2.70729 D17 -0.52749 -0.00032 -0.01903 0.00375 -0.01525 -0.54274 D18 1.53124 0.00052 -0.01499 0.00297 -0.01204 1.51920 D19 0.52747 0.00071 0.00766 0.00398 0.01167 0.53914 D20 -2.25316 -0.00044 -0.01291 0.00954 -0.00340 -2.25656 D21 2.66379 0.00112 0.00316 0.00785 0.01101 2.67480 D22 -0.11684 -0.00003 -0.01742 0.01341 -0.00406 -0.12091 D23 -1.53838 0.00038 -0.00425 0.01259 0.00838 -1.53001 D24 1.96417 -0.00077 -0.02482 0.01815 -0.00669 1.95747 D25 0.82731 0.00175 0.02530 0.00350 0.02878 0.85610 D26 -1.21553 0.00163 0.03475 0.00532 0.04005 -1.17549 D27 2.96319 0.00205 0.03684 0.00309 0.03993 3.00312 D28 -1.32058 0.00243 0.02362 0.00418 0.02778 -1.29280 D29 2.91976 0.00231 0.03307 0.00600 0.03905 2.95881 D30 0.81530 0.00273 0.03516 0.00377 0.03893 0.85423 D31 2.89372 0.00061 0.01747 0.00131 0.01875 2.91247 D32 0.85087 0.00048 0.02691 0.00313 0.03002 0.88089 D33 -1.25359 0.00090 0.02901 0.00090 0.02990 -1.22369 D34 -1.47183 0.00161 0.01727 0.00179 0.01905 -1.45278 D35 2.75274 0.00024 0.00685 0.00384 0.01071 2.76345 D36 0.74236 0.00013 0.01245 0.00424 0.01668 0.75904 D37 0.58016 0.00117 0.01064 0.00156 0.01221 0.59237 D38 -1.47845 -0.00021 0.00022 0.00362 0.00387 -1.47458 D39 2.79434 -0.00031 0.00582 0.00401 0.00984 2.80419 D40 2.70049 0.00167 0.01412 0.00405 0.01817 2.71866 D41 0.64188 0.00029 0.00371 0.00611 0.00983 0.65171 D42 -1.36851 0.00019 0.00930 0.00651 0.01580 -1.35271 D43 -0.83881 -0.00166 -0.02311 -0.00445 -0.02757 -0.86638 D44 1.18049 -0.00276 -0.03150 -0.01067 -0.04217 1.13831 D45 -2.93681 -0.00320 -0.03278 -0.00747 -0.04024 -2.97706 D46 1.95325 -0.00094 -0.00503 -0.00987 -0.01487 1.93838 D47 -2.31064 -0.00204 -0.01342 -0.01608 -0.02948 -2.34011 D48 -0.14475 -0.00249 -0.01470 -0.01289 -0.02755 -0.17230 D49 3.02147 -0.00039 0.00821 -0.00981 -0.00167 3.01980 D50 0.05640 -0.00101 -0.00022 -0.01628 -0.01659 0.03981 D51 0.29658 -0.00128 -0.01144 -0.00338 -0.01480 0.28178 D52 -2.66849 -0.00190 -0.01986 -0.00985 -0.02972 -2.69822 D53 1.02470 -0.00048 -0.01366 0.00131 -0.01234 1.01236 D54 -1.08938 -0.00035 -0.01575 0.00319 -0.01255 -1.10193 D55 3.12925 -0.00071 -0.01707 0.00205 -0.01502 3.11422 D56 -0.82493 0.00012 -0.00669 0.00704 0.00035 -0.82459 D57 -2.93902 0.00026 -0.00878 0.00892 0.00014 -2.93888 D58 1.27961 -0.00011 -0.01010 0.00778 -0.00234 1.27727 D59 -3.08274 0.00035 -0.01126 0.00520 -0.00605 -3.08879 D60 1.08636 0.00048 -0.01334 0.00708 -0.00626 1.08010 D61 -0.97820 0.00012 -0.01467 0.00593 -0.00873 -0.98694 D62 -0.90298 -0.00047 -0.05397 0.03019 -0.02380 -0.92679 D63 -3.02234 -0.00093 -0.06151 0.03457 -0.02695 -3.04929 D64 1.20116 -0.00025 -0.05864 0.03459 -0.02407 1.17708 D65 1.01517 0.00014 -0.04526 0.02889 -0.01634 0.99883 D66 -1.10419 -0.00033 -0.05280 0.03328 -0.01949 -1.12368 D67 3.11931 0.00036 -0.04992 0.03329 -0.01661 3.10270 D68 -3.04947 0.00024 -0.04957 0.03156 -0.01802 -3.06749 D69 1.11435 -0.00022 -0.05711 0.03594 -0.02116 1.09319 D70 -0.94533 0.00047 -0.05423 0.03595 -0.01829 -0.96362 D71 -1.78412 0.00076 0.08355 0.00594 0.08938 -1.69473 D72 1.70673 -0.00292 -0.02616 0.00704 -0.01909 1.68764 D73 0.30934 0.00252 0.09827 0.00113 0.09933 0.40867 D74 -2.48300 -0.00116 -0.01144 0.00223 -0.00914 -2.49214 D75 2.29228 0.00176 0.09093 0.00170 0.09254 2.38482 D76 -0.50006 -0.00192 -0.01878 0.00280 -0.01593 -0.51599 D77 -2.41364 0.00153 0.00305 -0.00284 0.00020 -2.41344 D78 -0.21058 0.00098 0.00910 -0.00351 0.00558 -0.20501 D79 1.82549 0.00169 0.01090 -0.00252 0.00836 1.83385 D80 1.07484 -0.00318 -0.10783 -0.00129 -0.10914 0.96570 D81 -3.00528 -0.00372 -0.10178 -0.00195 -0.10376 -3.10905 D82 -0.96922 -0.00301 -0.09999 -0.00097 -0.10098 -1.07020 D83 1.84127 0.00013 -0.01506 0.01295 -0.00208 1.83919 D84 -0.33087 0.00019 -0.01943 0.01719 -0.00224 -0.33311 D85 -2.37517 -0.00023 -0.01875 0.01593 -0.00281 -2.37799 D86 -1.12883 -0.00047 -0.02313 0.00659 -0.01653 -1.14536 D87 2.98222 -0.00042 -0.02749 0.01083 -0.01670 2.96553 D88 0.93792 -0.00084 -0.02681 0.00957 -0.01727 0.92065 D89 -0.90197 -0.00005 0.01158 0.00452 0.01602 -0.88595 D90 -3.11920 -0.00110 0.00633 0.00422 0.01049 -3.10871 D91 1.11665 0.00010 0.01049 0.00570 0.01612 1.13277 D92 1.27310 0.00034 0.01546 0.00136 0.01680 1.28990 D93 -0.94413 -0.00071 0.01022 0.00106 0.01127 -0.93285 D94 -2.99146 0.00049 0.01438 0.00254 0.01691 -2.97456 D95 -2.99529 -0.00029 0.00768 0.00420 0.01185 -2.98344 D96 1.07067 -0.00134 0.00243 0.00390 0.00632 1.07700 D97 -0.97667 -0.00014 0.00659 0.00538 0.01195 -0.96471 D98 1.07221 0.00061 0.00190 -0.00930 -0.00745 1.06476 D99 -1.17158 0.00108 -0.00390 -0.00671 -0.01061 -1.18219 D100 2.99757 0.00063 -0.00628 -0.00849 -0.01477 2.98280 D101 -2.97284 -0.00107 -0.00130 -0.00898 -0.01034 -2.98318 D102 1.06656 -0.00060 -0.00710 -0.00640 -0.01350 1.05305 D103 -1.04748 -0.00106 -0.00948 -0.00817 -0.01767 -1.06515 D104 -0.94241 -0.00024 -0.00279 -0.00671 -0.00956 -0.95197 D105 3.09699 0.00024 -0.00859 -0.00412 -0.01272 3.08427 D106 0.98295 -0.00022 -0.01097 -0.00590 -0.01688 0.96607 D107 1.69275 0.00020 0.01161 0.00775 0.01940 1.71215 D108 -2.46603 0.00119 0.02296 0.00601 0.02896 -2.43708 D109 -0.42944 0.00057 0.02435 0.00210 0.02652 -0.40292 D110 -0.55279 0.00024 0.00758 0.00972 0.01731 -0.53548 D111 1.57162 0.00124 0.01893 0.00798 0.02687 1.59848 D112 -2.67498 0.00062 0.02032 0.00407 0.02443 -2.65055 D113 -2.56471 -0.00052 0.01108 0.00488 0.01595 -2.54876 D114 -0.44030 0.00048 0.02243 0.00314 0.02551 -0.41479 D115 1.59629 -0.00015 0.02382 -0.00077 0.02307 1.61936 D116 -2.67211 0.00142 0.00426 -0.00144 0.00282 -2.66930 D117 -0.52846 0.00048 0.00305 -0.00011 0.00293 -0.52553 D118 1.49759 0.00029 -0.00320 0.00258 -0.00063 1.49696 D119 -0.48555 0.00119 0.00855 -0.00384 0.00472 -0.48082 D120 1.65811 0.00026 0.00733 -0.00251 0.00484 1.66295 D121 -2.59903 0.00007 0.00109 0.00018 0.00128 -2.59775 D122 1.65449 0.00112 0.00647 -0.00280 0.00366 1.65816 D123 -2.48504 0.00018 0.00525 -0.00147 0.00378 -2.48126 D124 -0.45899 -0.00001 -0.00099 0.00122 0.00022 -0.45877 D125 -0.98323 0.00027 0.03187 -0.00875 0.02314 -0.96009 D126 -3.05470 0.00032 0.03143 -0.00877 0.02268 -3.03202 D127 1.09467 0.00016 0.02910 -0.00695 0.02217 1.11684 D128 -3.00418 0.00008 0.03671 -0.00757 0.02914 -2.97503 D129 1.20754 0.00012 0.03627 -0.00759 0.02868 1.23622 D130 -0.92627 -0.00003 0.03394 -0.00577 0.02816 -0.89811 D131 1.13839 0.00026 0.03405 -0.00986 0.02418 1.16257 D132 -0.93308 0.00030 0.03361 -0.00988 0.02372 -0.90936 D133 -3.06689 0.00015 0.03128 -0.00806 0.02320 -3.04369 D134 -0.48289 0.00049 -0.00561 -0.00554 -0.01114 -0.49403 D135 1.62131 0.00091 0.00113 -0.00696 -0.00582 1.61548 D136 -2.64008 0.00089 -0.00227 -0.00525 -0.00751 -2.64759 D137 -2.58672 -0.00053 -0.01328 -0.00409 -0.01732 -2.60403 D138 -0.48252 -0.00011 -0.00655 -0.00550 -0.01200 -0.49452 D139 1.53928 -0.00012 -0.00994 -0.00379 -0.01368 1.52559 D140 1.70603 -0.00175 -0.01810 -0.00548 -0.02363 1.68239 D141 -2.47296 -0.00133 -0.01136 -0.00689 -0.01832 -2.49128 D142 -0.45116 -0.00135 -0.01476 -0.00518 -0.02000 -0.47117 D143 2.52056 -0.00131 -0.02665 0.01567 -0.01094 2.50962 D144 -1.61670 -0.00104 -0.02326 0.01698 -0.00627 -1.62297 D145 0.39124 0.00084 -0.02289 0.02174 -0.00112 0.39012 D146 -2.03915 -0.00059 0.02771 -0.02297 0.00474 -2.03441 D147 2.07179 0.00059 0.03919 -0.02755 0.01167 2.08346 D148 0.02530 -0.00085 0.02957 -0.02746 0.00214 0.02744 D149 1.09135 -0.00066 0.00522 -0.00536 -0.00017 1.09118 D150 -3.06835 0.00005 0.00572 -0.00636 -0.00066 -3.06901 D151 -1.05163 -0.00028 0.00408 -0.00604 -0.00198 -1.05361 D152 -1.01793 -0.00080 -0.00148 -0.00500 -0.00649 -1.02442 D153 1.10555 -0.00009 -0.00097 -0.00600 -0.00698 1.09857 D154 3.12228 -0.00042 -0.00262 -0.00568 -0.00830 3.11398 D155 -3.04954 -0.00076 -0.00212 -0.00186 -0.00399 -3.05353 D156 -0.92606 -0.00005 -0.00161 -0.00287 -0.00448 -0.93054 D157 1.09067 -0.00038 -0.00326 -0.00255 -0.00580 1.08487 D158 -0.56341 0.00023 -0.00486 0.00870 0.00383 -0.55959 D159 -2.73009 0.00056 -0.00270 0.00630 0.00359 -2.72650 D160 1.54623 0.00045 -0.00233 0.00778 0.00544 1.55168 D161 -2.68573 -0.00036 -0.00386 0.00775 0.00389 -2.68185 D162 1.43078 -0.00002 -0.00170 0.00536 0.00365 1.43443 D163 -0.57609 -0.00013 -0.00133 0.00683 0.00550 -0.57058 D164 1.56884 -0.00009 -0.00464 0.00974 0.00509 1.57393 D165 -0.59784 0.00025 -0.00248 0.00734 0.00485 -0.59298 D166 -2.60470 0.00014 -0.00211 0.00882 0.00671 -2.59799 D167 -0.78951 -0.00038 0.00768 -0.00776 -0.00013 -0.78964 D168 -2.87926 -0.00027 0.00262 -0.00524 -0.00264 -2.88190 D169 1.33155 -0.00044 0.00138 -0.00414 -0.00276 1.32879 D170 0.87814 0.00008 0.01524 -0.01188 0.00337 0.88151 D171 -1.23277 0.00005 0.01722 -0.01295 0.00427 -1.22850 D172 2.91661 0.00030 0.02274 -0.01490 0.00786 2.92447 D173 2.91378 0.00004 0.02329 -0.01599 0.00730 2.92108 D174 0.80287 0.00001 0.02526 -0.01706 0.00820 0.81106 D175 -1.33093 0.00026 0.03079 -0.01901 0.01179 -1.31915 D176 -1.23166 -0.00017 0.01701 -0.01323 0.00377 -1.22789 D177 2.94061 -0.00020 0.01899 -0.01431 0.00467 2.94528 D178 0.80681 0.00005 0.02451 -0.01625 0.00826 0.81507 D179 -0.54791 0.00047 -0.02755 0.02476 -0.00282 -0.55072 D180 1.57451 -0.00001 -0.03474 0.02844 -0.00628 1.56822 D181 -2.64209 0.00003 -0.03413 0.02754 -0.00662 -2.64871 Item Value Threshold Converged? Maximum Force 0.003721 0.000450 NO RMS Force 0.000956 0.000300 NO Maximum Displacement 0.145591 0.001800 NO RMS Displacement 0.036472 0.001200 NO Predicted change in Energy=-1.815920D-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 3.416565 -0.100618 1.745819 2 6 0 2.512342 -1.320718 1.399656 3 6 0 3.690484 0.584058 0.382377 4 6 0 2.400719 -1.244957 -0.113342 5 6 0 3.707463 -0.631925 -0.613715 6 6 0 2.645190 1.703591 0.029613 7 6 0 1.273603 1.388283 -0.617136 8 8 0 1.170439 1.501992 -1.834007 9 6 0 1.266906 -1.281274 -0.825447 10 1 0 1.327065 -1.101556 -1.895920 11 6 0 -0.124477 -1.355937 -0.274894 12 6 0 -0.875117 0.016763 -0.388236 13 6 0 -0.058237 1.236843 0.185661 14 6 0 -2.332935 -0.036824 0.234888 15 6 0 -2.373716 0.532756 1.687346 16 6 0 -1.040098 0.363975 2.416744 17 6 0 0.100280 1.140356 1.725487 18 6 0 -0.757700 2.587869 -0.164286 19 1 0 -0.982157 0.206700 -1.459362 20 16 0 -3.486423 0.931279 -0.887055 21 6 0 -4.957417 -0.136868 -0.694455 22 6 0 -4.478217 -1.574427 -0.822864 23 16 0 -3.052920 -1.796383 0.307556 24 6 0 4.931032 -1.542711 -0.339825 25 6 0 3.771778 -0.236879 -2.094890 26 1 0 4.357473 -0.424751 2.198073 27 1 0 2.950817 0.581459 2.461299 28 1 0 1.547268 -1.291637 1.906414 29 1 0 2.988679 -2.259673 1.702844 30 1 0 4.665269 1.085620 0.393483 31 1 0 3.113870 2.366611 -0.702449 32 1 0 2.476093 2.295255 0.937003 33 1 0 -0.120736 -1.710825 0.757082 34 1 0 -0.709097 -2.081980 -0.844212 35 1 0 -2.622760 1.596020 1.652473 36 1 0 -3.181692 0.050194 2.240608 37 1 0 -1.143938 0.710377 3.450288 38 1 0 -0.794200 -0.701466 2.482459 39 1 0 1.045788 0.678560 1.992248 40 1 0 0.137958 2.156654 2.133641 41 1 0 -0.093998 3.421543 0.091501 42 1 0 -1.680621 2.734750 0.394753 43 1 0 -0.974842 2.645685 -1.232382 44 1 0 -5.656068 0.130208 -1.492997 45 1 0 -5.435911 0.038995 0.272664 46 1 0 -4.183542 -1.799489 -1.851010 47 1 0 -5.246192 -2.286679 -0.506122 48 1 0 4.973854 -1.938181 0.676626 49 1 0 5.859631 -0.990198 -0.520247 50 1 0 4.911635 -2.397961 -1.023078 51 1 0 2.996537 0.467416 -2.387576 52 1 0 3.685616 -1.127084 -2.727793 53 1 0 4.743490 0.223042 -2.307291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4860999 0.1483784 0.1434076 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 2527.7211769091 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 = 2527.6402896708 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= 0.999644 0.026669 0.000629 -0.000673 Ang= 3.06 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= 26320332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 1883 249. Iteration 1 A^-1*A deviation from unit magnitude is 7.33D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2046 330. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.87099299 A.U. after 10 cycles NFock= 10 Conv=0.75D-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 -0.000109638 0.000587698 -0.000083199 2 6 -0.000199324 -0.000207274 -0.000069552 3 6 0.000309266 0.000439654 -0.000083736 4 6 -0.000257804 -0.000709091 -0.000202477 5 6 0.000240324 0.000127556 0.000202518 6 6 0.000159706 0.000139869 0.000196741 7 6 0.000651028 0.000101317 0.000652539 8 8 0.000480717 -0.000197677 -0.000815887 9 6 -0.000095306 0.000071271 0.000252627 10 1 -0.000173935 0.000111421 -0.000356493 11 6 -0.000033739 -0.000032446 -0.000074526 12 6 -0.000115545 -0.000142547 -0.000120194 13 6 -0.000115177 -0.000023417 0.000376897 14 6 0.000818372 -0.000431238 0.000074943 15 6 0.000093467 -0.000010407 -0.000086644 16 6 -0.000312446 -0.000150318 -0.000065383 17 6 0.000120094 0.000234983 0.000160940 18 6 -0.000061014 0.000278260 0.000181417 19 1 0.000130851 0.000159704 -0.000112720 20 16 -0.000099617 0.000104925 0.000249413 21 6 0.000126127 -0.000097045 -0.000089336 22 6 0.000096480 -0.000251246 -0.000076721 23 16 -0.000535780 0.000552721 0.000005113 24 6 0.000119445 -0.000034318 0.000083049 25 6 -0.000171369 0.000061963 -0.000053663 26 1 0.000145096 -0.000040428 -0.000104260 27 1 0.000068186 0.000152842 -0.000012961 28 1 -0.000172626 -0.000070288 0.000202337 29 1 -0.000147750 -0.000091777 -0.000134527 30 1 -0.000000018 0.000010543 0.000010884 31 1 0.000231046 -0.000169686 -0.000060429 32 1 -0.000149005 0.000018230 0.000106383 33 1 0.000047436 0.000114248 -0.000285956 34 1 0.000123371 0.000037391 -0.000109080 35 1 -0.000097989 -0.000111288 0.000022724 36 1 -0.000146158 -0.000169210 0.000199328 37 1 -0.000034745 -0.000068437 -0.000010599 38 1 -0.000412557 -0.000086694 -0.000033595 39 1 -0.000069723 -0.000004321 0.000151369 40 1 -0.000004890 0.000112432 0.000256701 41 1 0.000001411 -0.000060695 0.000054733 42 1 -0.000044723 0.000070172 0.000103514 43 1 -0.000078983 0.000029559 -0.000112251 44 1 0.000037691 -0.000025479 -0.000003530 45 1 -0.000083324 -0.000107183 -0.000005000 46 1 0.000105768 -0.000023557 -0.000048147 47 1 0.000016867 -0.000036049 -0.000035825 48 1 -0.000037685 -0.000020240 -0.000025806 49 1 0.000017925 -0.000027908 -0.000027012 50 1 0.000041228 -0.000000345 0.000030219 51 1 -0.000158436 -0.000092388 -0.000169180 52 1 -0.000161352 -0.000018114 0.000027870 53 1 -0.000101239 -0.000005652 -0.000133569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000818372 RMS 0.000209306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000794352 RMS 0.000188401 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 Swapping is turned off. Update second derivatives using D2CorX and points 3 2 5 4 6 7 8 9 DE= -1.84D-03 DEPred=-1.82D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-01 DXNew= 8.4090D-02 9.8469D-01 Trust test= 1.01D+00 RLast= 3.28D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00228 0.00237 0.00270 0.00280 0.00326 Eigenvalues --- 0.00400 0.00472 0.00634 0.00831 0.00907 Eigenvalues --- 0.01247 0.01455 0.01568 0.01757 0.01951 Eigenvalues --- 0.02184 0.02488 0.02810 0.02908 0.03385 Eigenvalues --- 0.03453 0.03743 0.03822 0.04087 0.04151 Eigenvalues --- 0.04172 0.04317 0.04399 0.04582 0.04651 Eigenvalues --- 0.04665 0.04846 0.04934 0.05040 0.05129 Eigenvalues --- 0.05176 0.05215 0.05280 0.05411 0.05469 Eigenvalues --- 0.05532 0.05603 0.05624 0.05701 0.05818 Eigenvalues --- 0.05873 0.05922 0.06208 0.06302 0.06530 Eigenvalues --- 0.06844 0.07058 0.07164 0.07707 0.07782 Eigenvalues --- 0.07996 0.08122 0.08265 0.08299 0.08518 Eigenvalues --- 0.08791 0.08855 0.09253 0.09511 0.09679 Eigenvalues --- 0.09873 0.10365 0.10718 0.10906 0.10919 Eigenvalues --- 0.11034 0.11293 0.11619 0.11862 0.12389 Eigenvalues --- 0.12527 0.14471 0.15639 0.15677 0.15879 Eigenvalues --- 0.15920 0.15990 0.16000 0.16000 0.16001 Eigenvalues --- 0.16015 0.16110 0.16510 0.16899 0.17802 Eigenvalues --- 0.18498 0.19449 0.20084 0.20524 0.20679 Eigenvalues --- 0.21126 0.21455 0.22009 0.23503 0.23940 Eigenvalues --- 0.24356 0.24940 0.25106 0.25471 0.25630 Eigenvalues --- 0.26230 0.26367 0.26440 0.27218 0.27310 Eigenvalues --- 0.27495 0.27619 0.28323 0.28663 0.28905 Eigenvalues --- 0.29023 0.29863 0.30057 0.30230 0.32069 Eigenvalues --- 0.32259 0.33477 0.33560 0.33808 0.33832 Eigenvalues --- 0.33856 0.33876 0.33985 0.34000 0.34023 Eigenvalues --- 0.34030 0.34043 0.34078 0.34082 0.34093 Eigenvalues --- 0.34145 0.34164 0.34184 0.34189 0.34191 Eigenvalues --- 0.34222 0.34331 0.34351 0.34427 0.34500 Eigenvalues --- 0.34634 0.34848 0.34933 0.35056 0.36528 Eigenvalues --- 0.38116 0.54196 0.85962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-3.43573729D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.62448 0.05373 0.08264 0.23914 Iteration 1 RMS(Cart)= 0.01542044 RMS(Int)= 0.00012304 Iteration 2 RMS(Cart)= 0.00021364 RMS(Int)= 0.00002525 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94342 0.00061 0.00200 0.00009 0.00210 2.94553 R2 2.92925 0.00039 0.00206 -0.00148 0.00059 2.92984 R3 2.06569 -0.00009 -0.00032 0.00017 -0.00015 2.06554 R4 2.06496 0.00007 0.00026 -0.00027 -0.00001 2.06495 R5 2.87049 -0.00007 0.00035 -0.00057 -0.00022 2.87027 R6 2.06060 -0.00017 -0.00055 0.00024 -0.00030 2.06029 R7 2.07048 0.00014 0.00023 0.00002 0.00026 2.07074 R8 2.97060 0.00060 0.00005 0.00147 0.00153 2.97213 R9 2.97020 0.00060 0.00158 -0.00003 0.00155 2.97175 R10 2.07172 0.00001 -0.00016 0.00022 0.00006 2.07179 R11 2.88687 0.00042 0.00014 -0.00003 0.00010 2.88697 R12 2.53106 -0.00014 -0.00060 0.00047 -0.00013 2.53094 R13 2.92857 -0.00017 0.00020 -0.00082 -0.00062 2.92795 R14 2.89941 -0.00036 -0.00055 -0.00031 -0.00085 2.89855 R15 2.92691 0.00021 -0.00017 0.00131 0.00114 2.92806 R16 2.06592 -0.00001 0.00010 -0.00036 -0.00026 2.06566 R17 2.07183 -0.00016 -0.00046 0.00031 -0.00016 2.07167 R18 2.31778 -0.00063 -0.00099 0.00036 -0.00062 2.31716 R19 2.95258 -0.00050 -0.00079 0.00053 -0.00027 2.95231 R20 2.05436 -0.00038 -0.00052 -0.00010 -0.00062 2.05374 R21 2.83120 0.00007 0.00091 -0.00149 -0.00057 2.83063 R22 2.96429 0.00025 -0.00004 -0.00002 -0.00007 2.96422 R23 2.06226 0.00029 0.00041 -0.00001 0.00040 2.06266 R24 2.06408 -0.00011 -0.00028 0.00006 -0.00022 2.06386 R25 2.97909 0.00031 0.00063 -0.00104 -0.00041 2.97868 R26 2.99770 0.00003 0.00195 -0.00362 -0.00166 2.99603 R27 2.06564 -0.00016 -0.00062 0.00029 -0.00032 2.06532 R28 2.93090 -0.00032 -0.00070 0.00029 -0.00041 2.93049 R29 2.95002 -0.00021 0.00070 -0.00174 -0.00104 2.94898 R30 2.94926 -0.00050 -0.00073 0.00022 -0.00052 2.94874 R31 3.54872 0.00004 0.00316 -0.00492 -0.00179 3.54693 R32 3.59530 0.00015 0.00026 0.00074 0.00098 3.59629 R33 2.89014 0.00024 0.00094 -0.00009 0.00084 2.89098 R34 2.06471 -0.00010 -0.00027 0.00006 -0.00021 2.06450 R35 2.06300 -0.00005 -0.00012 -0.00016 -0.00028 2.06272 R36 2.91598 0.00060 0.00117 0.00060 0.00176 2.91774 R37 2.06922 -0.00003 -0.00012 0.00005 -0.00008 2.06914 R38 2.07005 0.00041 0.00059 0.00008 0.00067 2.07071 R39 2.05138 0.00004 0.00007 -0.00027 -0.00020 2.05117 R40 2.07084 0.00001 0.00010 -0.00018 -0.00009 2.07076 R41 2.07090 -0.00004 -0.00010 -0.00004 -0.00013 2.07077 R42 2.05788 -0.00013 -0.00019 -0.00005 -0.00024 2.05764 R43 2.06259 -0.00011 -0.00044 0.00025 -0.00019 2.06240 R44 3.45456 0.00024 0.00029 0.00053 0.00083 3.45539 R45 2.87381 0.00002 0.00065 -0.00012 0.00056 2.87437 R46 2.06760 0.00003 0.00014 -0.00011 0.00003 2.06763 R47 2.06595 -0.00003 0.00018 -0.00037 -0.00019 2.06576 R48 3.46320 0.00036 -0.00044 0.00324 0.00282 3.46601 R49 2.06540 -0.00008 0.00025 -0.00060 -0.00035 2.06505 R50 2.06786 0.00004 0.00014 -0.00008 0.00006 2.06792 R51 2.06266 0.00002 -0.00011 0.00022 0.00010 2.06277 R52 2.07019 -0.00003 -0.00005 -0.00001 -0.00005 2.07014 R53 2.06894 -0.00002 -0.00019 0.00013 -0.00006 2.06888 R54 2.05511 -0.00009 0.00014 -0.00012 0.00002 2.05514 R55 2.07048 0.00015 0.00004 0.00024 0.00027 2.07076 R56 2.07084 -0.00009 -0.00005 -0.00019 -0.00025 2.07059 A1 1.82668 0.00000 -0.00066 0.00116 0.00052 1.82720 A2 1.93839 0.00001 -0.00011 0.00052 0.00041 1.93879 A3 1.96820 0.00008 0.00139 -0.00109 0.00029 1.96849 A4 1.92067 0.00011 -0.00149 0.00233 0.00084 1.92151 A5 1.95577 -0.00012 0.00154 -0.00277 -0.00124 1.95453 A6 1.85570 -0.00008 -0.00070 -0.00006 -0.00076 1.85494 A7 1.79769 0.00008 0.00062 -0.00034 0.00029 1.79798 A8 1.97101 0.00011 0.00001 0.00182 0.00184 1.97285 A9 1.93629 0.00005 0.00207 -0.00212 -0.00004 1.93625 A10 1.97853 -0.00012 -0.00384 0.00355 -0.00029 1.97824 A11 1.92870 -0.00006 0.00212 -0.00310 -0.00097 1.92773 A12 1.85358 -0.00006 -0.00080 -0.00002 -0.00083 1.85275 A13 1.79014 -0.00021 -0.00052 -0.00097 -0.00149 1.78866 A14 1.97633 -0.00005 0.00038 0.00165 0.00200 1.97833 A15 1.92868 0.00003 0.00055 -0.00148 -0.00092 1.92775 A16 1.99977 0.00026 -0.00008 0.00241 0.00235 2.00212 A17 1.92912 0.00006 -0.00023 -0.00040 -0.00063 1.92849 A18 1.84183 -0.00008 -0.00008 -0.00129 -0.00136 1.84048 A19 1.85814 -0.00002 -0.00024 -0.00038 -0.00060 1.85754 A20 2.20237 0.00026 0.00043 0.00134 0.00182 2.20419 A21 2.16620 -0.00025 0.00078 -0.00275 -0.00200 2.16419 A22 1.66456 0.00009 0.00125 0.00040 0.00168 1.66624 A23 1.92960 -0.00012 0.00122 -0.00331 -0.00211 1.92749 A24 1.99654 0.00026 -0.00139 0.00466 0.00328 1.99982 A25 1.96236 0.00012 -0.00072 0.00144 0.00072 1.96308 A26 2.04359 -0.00019 0.00052 -0.00351 -0.00301 2.04059 A27 1.86381 -0.00013 -0.00067 0.00027 -0.00040 1.86341 A28 2.13844 0.00011 0.00018 0.00327 0.00346 2.14190 A29 1.87251 0.00052 0.00220 -0.00094 0.00126 1.87377 A30 1.87675 -0.00041 -0.00159 -0.00056 -0.00215 1.87461 A31 1.79619 -0.00039 -0.00048 -0.00087 -0.00134 1.79486 A32 1.89533 0.00021 0.00027 -0.00151 -0.00125 1.89408 A33 1.86820 -0.00004 -0.00058 0.00038 -0.00020 1.86800 A34 2.05996 0.00050 0.00080 0.00046 0.00152 2.06148 A35 2.16522 0.00032 -0.00016 0.00180 0.00177 2.16699 A36 2.03427 -0.00079 -0.00117 -0.00100 -0.00193 2.03234 A37 2.06258 -0.00011 -0.00044 -0.00055 -0.00102 2.06156 A38 2.20451 0.00015 0.00025 0.00106 0.00140 2.20590 A39 2.00587 -0.00004 -0.00012 -0.00034 -0.00050 2.00538 A40 1.95438 0.00028 0.00017 -0.00100 -0.00083 1.95355 A41 1.93962 0.00000 0.00032 0.00020 0.00054 1.94016 A42 1.91629 -0.00005 0.00074 0.00057 0.00129 1.91758 A43 1.93323 -0.00025 0.00106 -0.00162 -0.00055 1.93267 A44 1.86283 -0.00004 -0.00147 0.00067 -0.00080 1.86203 A45 1.85310 0.00005 -0.00095 0.00136 0.00040 1.85350 A46 1.98559 -0.00017 0.00135 -0.00287 -0.00154 1.98405 A47 1.96257 -0.00048 -0.00092 -0.00255 -0.00346 1.95911 A48 1.84390 0.00041 0.00124 0.00196 0.00320 1.84710 A49 1.93836 0.00052 0.00003 -0.00006 -0.00005 1.93831 A50 1.84729 -0.00017 -0.00170 0.00301 0.00131 1.84861 A51 1.87633 -0.00009 -0.00007 0.00129 0.00122 1.87754 A52 1.90674 0.00035 0.00071 0.00166 0.00240 1.90914 A53 2.01421 -0.00003 0.00076 -0.00020 0.00055 2.01476 A54 1.75470 -0.00040 -0.00076 -0.00152 -0.00227 1.75243 A55 1.94576 -0.00045 -0.00031 -0.00253 -0.00283 1.94293 A56 1.93479 0.00013 -0.00052 0.00133 0.00080 1.93559 A57 1.89884 0.00042 0.00003 0.00151 0.00154 1.90038 A58 1.95763 -0.00013 -0.00126 -0.00059 -0.00186 1.95577 A59 1.88850 0.00016 0.00060 0.00270 0.00330 1.89181 A60 1.97580 -0.00012 0.00129 -0.00437 -0.00305 1.97275 A61 1.93031 0.00016 0.00116 0.00175 0.00293 1.93324 A62 1.86721 -0.00013 -0.00201 0.00162 -0.00038 1.86683 A63 1.84123 0.00007 0.00034 -0.00110 -0.00081 1.84042 A64 1.96144 -0.00028 -0.00029 -0.00057 -0.00087 1.96058 A65 1.90860 0.00009 0.00036 -0.00050 -0.00014 1.90846 A66 1.90675 -0.00016 -0.00156 -0.00036 -0.00192 1.90483 A67 1.89798 0.00020 0.00072 0.00051 0.00124 1.89922 A68 1.93359 0.00017 0.00092 -0.00005 0.00087 1.93446 A69 1.85213 -0.00002 -0.00013 0.00107 0.00093 1.85307 A70 1.95547 0.00031 -0.00013 0.00023 0.00010 1.95557 A71 1.90981 -0.00013 -0.00061 0.00016 -0.00045 1.90936 A72 1.90889 -0.00014 -0.00020 0.00009 -0.00011 1.90878 A73 1.91108 -0.00006 0.00062 -0.00058 0.00004 1.91112 A74 1.92874 -0.00006 0.00010 0.00041 0.00051 1.92925 A75 1.84664 0.00006 0.00023 -0.00034 -0.00011 1.84653 A76 1.98289 -0.00011 -0.00100 -0.00072 -0.00172 1.98117 A77 1.93849 -0.00009 -0.00035 -0.00118 -0.00153 1.93695 A78 1.89189 -0.00009 -0.00022 0.00049 0.00027 1.89216 A79 1.89608 0.00000 0.00038 -0.00006 0.00032 1.89640 A80 1.90200 0.00032 0.00214 0.00015 0.00229 1.90428 A81 1.84736 -0.00002 -0.00090 0.00151 0.00061 1.84797 A82 1.91207 0.00009 0.00086 -0.00105 -0.00019 1.91189 A83 1.96209 0.00003 -0.00056 0.00059 0.00002 1.96212 A84 1.93301 -0.00013 -0.00009 -0.00071 -0.00080 1.93221 A85 1.86591 -0.00002 -0.00011 0.00066 0.00055 1.86646 A86 1.88452 0.00001 -0.00103 0.00175 0.00072 1.88523 A87 1.90351 0.00002 0.00091 -0.00113 -0.00022 1.90329 A88 1.70126 0.00001 0.00043 -0.00460 -0.00430 1.69697 A89 1.86490 -0.00007 -0.00063 0.00015 -0.00049 1.86441 A90 1.86952 0.00003 0.00188 -0.00258 -0.00069 1.86882 A91 1.92986 0.00009 0.00042 0.00023 0.00065 1.93051 A92 1.95016 0.00002 0.00053 -0.00037 0.00018 1.95034 A93 1.94408 -0.00005 -0.00129 0.00125 -0.00004 1.94403 A94 1.90381 -0.00002 -0.00077 0.00113 0.00036 1.90418 A95 1.88333 0.00010 -0.00123 0.00377 0.00251 1.88584 A96 1.93804 -0.00013 -0.00123 -0.00012 -0.00135 1.93669 A97 1.94948 0.00000 0.00110 -0.00119 -0.00008 1.94940 A98 1.92370 0.00000 0.00078 -0.00158 -0.00078 1.92291 A99 1.86340 0.00001 0.00157 -0.00224 -0.00066 1.86275 A100 1.90443 0.00004 -0.00088 0.00126 0.00039 1.90481 A101 1.73022 -0.00011 -0.00114 0.00210 0.00084 1.73105 A102 1.99159 0.00003 0.00018 -0.00028 -0.00010 1.99149 A103 1.92169 -0.00003 0.00038 -0.00063 -0.00024 1.92145 A104 1.91221 -0.00004 -0.00122 0.00114 -0.00008 1.91213 A105 1.87847 0.00002 0.00031 -0.00013 0.00017 1.87864 A106 1.87425 0.00001 0.00016 0.00013 0.00029 1.87455 A107 1.88201 0.00002 0.00021 -0.00024 -0.00003 1.88199 A108 1.97869 -0.00013 -0.00084 0.00012 -0.00072 1.97798 A109 1.92320 -0.00004 0.00115 -0.00206 -0.00091 1.92229 A110 1.90959 -0.00010 -0.00169 0.00182 0.00013 1.90972 A111 1.89089 0.00005 0.00127 -0.00146 -0.00019 1.89071 A112 1.88403 0.00020 -0.00011 0.00190 0.00180 1.88583 A113 1.87420 0.00003 0.00025 -0.00029 -0.00005 1.87415 D1 0.03423 0.00011 0.00116 -0.00054 0.00063 0.03486 D2 -2.10647 0.00015 0.00542 -0.00562 -0.00021 -2.10668 D3 2.09807 0.00011 0.00499 -0.00535 -0.00036 2.09771 D4 -2.03771 -0.00002 0.00337 -0.00425 -0.00087 -2.03858 D5 2.10478 0.00001 0.00762 -0.00933 -0.00171 2.10306 D6 0.02613 -0.00003 0.00719 -0.00905 -0.00186 0.02427 D7 2.16456 0.00002 0.00341 -0.00379 -0.00038 2.16418 D8 0.02386 0.00005 0.00766 -0.00888 -0.00122 0.02264 D9 -2.05479 0.00001 0.00723 -0.00860 -0.00137 -2.05616 D10 -0.56885 -0.00007 -0.00041 0.00069 0.00026 -0.56859 D11 1.59570 0.00008 -0.00065 0.00391 0.00326 1.59897 D12 -2.62554 -0.00004 -0.00012 0.00234 0.00221 -2.62333 D13 1.51504 -0.00001 -0.00166 0.00314 0.00146 1.51651 D14 -2.60359 0.00014 -0.00190 0.00636 0.00446 -2.59912 D15 -0.54165 0.00003 -0.00137 0.00479 0.00341 -0.53823 D16 -2.70729 -0.00010 -0.00255 0.00284 0.00028 -2.70702 D17 -0.54274 0.00005 -0.00279 0.00606 0.00328 -0.53946 D18 1.51920 -0.00007 -0.00226 0.00449 0.00222 1.52143 D19 0.53914 -0.00005 -0.00157 0.00066 -0.00091 0.53823 D20 -2.25656 0.00003 -0.00466 0.00659 0.00193 -2.25463 D21 2.67480 0.00007 -0.00323 0.00460 0.00136 2.67616 D22 -0.12091 0.00015 -0.00632 0.01053 0.00420 -0.11670 D23 -1.53001 -0.00013 -0.00534 0.00476 -0.00057 -1.53058 D24 1.95747 -0.00005 -0.00843 0.01069 0.00227 1.95974 D25 0.85610 0.00005 0.00016 -0.00027 -0.00011 0.85599 D26 -1.17549 -0.00009 0.00001 -0.00109 -0.00107 -1.17656 D27 3.00312 -0.00002 0.00096 -0.00224 -0.00128 3.00184 D28 -1.29280 0.00012 0.00011 -0.00300 -0.00289 -1.29568 D29 2.95881 -0.00002 -0.00004 -0.00382 -0.00385 2.95496 D30 0.85423 0.00005 0.00091 -0.00497 -0.00405 0.85017 D31 2.91247 0.00000 0.00042 -0.00268 -0.00227 2.91020 D32 0.88089 -0.00014 0.00027 -0.00350 -0.00323 0.87766 D33 -1.22369 -0.00007 0.00122 -0.00466 -0.00343 -1.22713 D34 -1.45278 -0.00011 -0.00082 -0.00390 -0.00471 -1.45749 D35 2.76345 -0.00011 -0.00228 -0.00415 -0.00642 2.75703 D36 0.75904 -0.00013 -0.00190 -0.00385 -0.00576 0.75328 D37 0.59237 -0.00024 -0.00129 -0.00224 -0.00350 0.58887 D38 -1.47458 -0.00025 -0.00275 -0.00248 -0.00521 -1.47979 D39 2.80419 -0.00026 -0.00238 -0.00218 -0.00455 2.79964 D40 2.71866 -0.00006 -0.00166 -0.00218 -0.00382 2.71483 D41 0.65171 -0.00007 -0.00312 -0.00242 -0.00554 0.64617 D42 -1.35271 -0.00008 -0.00275 -0.00213 -0.00487 -1.35758 D43 -0.86638 -0.00007 0.00063 -0.00044 0.00018 -0.86619 D44 1.13831 -0.00013 0.00241 -0.00353 -0.00113 1.13718 D45 -2.97706 -0.00036 0.00125 -0.00483 -0.00358 -2.98064 D46 1.93838 -0.00002 0.00357 -0.00521 -0.00163 1.93675 D47 -2.34011 -0.00008 0.00534 -0.00830 -0.00294 -2.34306 D48 -0.17230 -0.00031 0.00418 -0.00960 -0.00540 -0.17769 D49 3.01980 0.00006 0.00380 -0.00102 0.00276 3.02256 D50 0.03981 0.00013 0.00614 -0.00237 0.00374 0.04354 D51 0.28178 0.00009 0.00036 0.00526 0.00561 0.28740 D52 -2.69822 0.00015 0.00270 0.00390 0.00660 -2.69162 D53 1.01236 0.00000 -0.00123 0.00804 0.00682 1.01918 D54 -1.10193 -0.00001 -0.00204 0.00888 0.00685 -1.09508 D55 3.11422 0.00001 -0.00179 0.00885 0.00707 3.12130 D56 -0.82459 -0.00010 -0.00301 0.00860 0.00557 -0.81901 D57 -2.93888 -0.00011 -0.00382 0.00943 0.00560 -2.93328 D58 1.27727 -0.00009 -0.00357 0.00941 0.00583 1.28310 D59 -3.08879 0.00017 -0.00264 0.01192 0.00929 -3.07951 D60 1.08010 0.00015 -0.00344 0.01275 0.00931 1.08942 D61 -0.98694 0.00017 -0.00319 0.01273 0.00954 -0.97740 D62 -0.92679 -0.00016 -0.01434 0.00832 -0.00603 -0.93281 D63 -3.04929 -0.00011 -0.01625 0.01163 -0.00463 -3.05392 D64 1.17708 -0.00007 -0.01622 0.01211 -0.00411 1.17297 D65 0.99883 0.00000 -0.01333 0.00981 -0.00352 0.99531 D66 -1.12368 0.00005 -0.01524 0.01312 -0.00211 -1.12579 D67 3.10270 0.00010 -0.01521 0.01360 -0.00160 3.10110 D68 -3.06749 -0.00009 -0.01450 0.00932 -0.00517 -3.07266 D69 1.09319 -0.00004 -0.01641 0.01263 -0.00377 1.08942 D70 -0.96362 0.00000 -0.01638 0.01312 -0.00326 -0.96688 D71 -1.69473 -0.00055 -0.00212 -0.00121 -0.00334 -1.69807 D72 1.68764 -0.00054 -0.00263 -0.00735 -0.00998 1.67766 D73 0.40867 -0.00012 0.00055 -0.00114 -0.00058 0.40809 D74 -2.49214 -0.00011 0.00004 -0.00728 -0.00723 -2.49937 D75 2.38482 -0.00026 -0.00021 -0.00171 -0.00192 2.38290 D76 -0.51599 -0.00025 -0.00072 -0.00785 -0.00857 -0.52456 D77 -2.41344 0.00024 0.00105 0.00738 0.00843 -2.40502 D78 -0.20501 -0.00009 0.00184 0.00521 0.00705 -0.19796 D79 1.83385 0.00015 0.00174 0.00598 0.00771 1.84155 D80 0.96570 0.00010 0.00029 0.00115 0.00145 0.96715 D81 -3.10905 -0.00024 0.00108 -0.00102 0.00007 -3.10897 D82 -1.07020 0.00001 0.00097 -0.00025 0.00074 -1.06946 D83 1.83919 -0.00019 -0.00579 0.00990 0.00411 1.84330 D84 -0.33311 -0.00007 -0.00755 0.01261 0.00505 -0.32805 D85 -2.37799 -0.00010 -0.00703 0.01047 0.00343 -2.37455 D86 -1.14536 -0.00012 -0.00348 0.00860 0.00511 -1.14024 D87 2.96553 0.00000 -0.00525 0.01132 0.00606 2.97158 D88 0.92065 -0.00003 -0.00473 0.00918 0.00444 0.92509 D89 -0.88595 0.00003 -0.00072 -0.01010 -0.01085 -0.89680 D90 -3.10871 -0.00012 -0.00112 -0.00534 -0.00648 -3.11519 D91 1.13277 -0.00001 -0.00130 -0.00674 -0.00806 1.12471 D92 1.28990 0.00004 0.00063 -0.01180 -0.01118 1.27872 D93 -0.93285 -0.00011 0.00024 -0.00704 -0.00681 -0.93966 D94 -2.97456 0.00000 0.00006 -0.00844 -0.00839 -2.98295 D95 -2.98344 -0.00005 -0.00078 -0.01065 -0.01143 -2.99487 D96 1.07700 -0.00021 -0.00118 -0.00588 -0.00707 1.06993 D97 -0.96471 -0.00009 -0.00136 -0.00728 -0.00865 -0.97336 D98 1.06476 0.00041 0.00316 0.01091 0.01405 1.07881 D99 -1.18219 0.00052 0.00182 0.01179 0.01361 -1.16858 D100 2.98280 0.00019 0.00237 0.01067 0.01304 2.99584 D101 -2.98318 0.00005 0.00305 0.00495 0.00798 -2.97520 D102 1.05305 0.00016 0.00172 0.00583 0.00755 1.06060 D103 -1.06515 -0.00017 0.00226 0.00471 0.00698 -1.05817 D104 -0.95197 0.00011 0.00201 0.00817 0.01015 -0.94182 D105 3.08427 0.00022 0.00067 0.00905 0.00972 3.09399 D106 0.96607 -0.00011 0.00122 0.00793 0.00915 0.97521 D107 1.71215 -0.00040 -0.00172 -0.01607 -0.01779 1.69436 D108 -2.43708 -0.00017 -0.00066 -0.01239 -0.01303 -2.45011 D109 -0.40292 -0.00005 0.00090 -0.01455 -0.01368 -0.41660 D110 -0.53548 -0.00020 -0.00282 -0.01000 -0.01282 -0.54830 D111 1.59848 0.00002 -0.00176 -0.00632 -0.00806 1.59043 D112 -2.65055 0.00015 -0.00020 -0.00848 -0.00871 -2.65925 D113 -2.54876 -0.00022 -0.00076 -0.01430 -0.01507 -2.56382 D114 -0.41479 0.00000 0.00030 -0.01062 -0.01031 -0.42510 D115 1.61936 0.00013 0.00186 -0.01278 -0.01095 1.60840 D116 -2.66930 0.00010 0.00057 0.00159 0.00216 -2.66714 D117 -0.52553 -0.00005 0.00006 0.00007 0.00013 -0.52539 D118 1.49696 -0.00017 -0.00134 0.00153 0.00018 1.49714 D119 -0.48082 0.00017 0.00191 0.00155 0.00346 -0.47736 D120 1.66295 0.00002 0.00141 0.00003 0.00144 1.66439 D121 -2.59775 -0.00011 0.00000 0.00148 0.00149 -2.59626 D122 1.65816 0.00033 0.00107 0.00260 0.00367 1.66182 D123 -2.48126 0.00018 0.00057 0.00108 0.00164 -2.47962 D124 -0.45877 0.00006 -0.00084 0.00253 0.00169 -0.45708 D125 -0.96009 0.00014 0.00523 0.00490 0.01014 -0.94995 D126 -3.03202 0.00009 0.00515 0.00440 0.00956 -3.02246 D127 1.11684 0.00014 0.00444 0.00596 0.01041 1.12725 D128 -2.97503 -0.00010 0.00500 0.00327 0.00826 -2.96677 D129 1.23622 -0.00015 0.00492 0.00277 0.00769 1.24390 D130 -0.89811 -0.00011 0.00421 0.00433 0.00854 -0.88957 D131 1.16257 0.00009 0.00571 0.00455 0.01025 1.17282 D132 -0.90936 0.00003 0.00563 0.00405 0.00968 -0.89969 D133 -3.04369 0.00008 0.00493 0.00561 0.01053 -3.03316 D134 -0.49403 0.00007 0.00152 0.00748 0.00899 -0.48504 D135 1.61548 0.00021 0.00250 0.00740 0.00989 1.62537 D136 -2.64759 0.00016 0.00167 0.00819 0.00986 -2.63773 D137 -2.60403 -0.00016 0.00081 0.00321 0.00399 -2.60004 D138 -0.49452 -0.00002 0.00178 0.00313 0.00489 -0.48963 D139 1.52559 -0.00007 0.00096 0.00393 0.00486 1.53045 D140 1.68239 -0.00026 0.00093 0.00273 0.00367 1.68606 D141 -2.49128 -0.00012 0.00191 0.00265 0.00457 -2.48671 D142 -0.47117 -0.00017 0.00108 0.00345 0.00454 -0.46663 D143 2.50962 0.00011 -0.00725 0.03296 0.02571 2.53533 D144 -1.62297 0.00016 -0.00767 0.03514 0.02747 -1.59549 D145 0.39012 0.00013 -0.00927 0.03729 0.02801 0.41812 D146 -2.03441 -0.00034 0.01008 -0.04341 -0.03333 -2.06773 D147 2.08346 0.00000 0.01228 -0.04096 -0.02869 2.05477 D148 0.02744 -0.00016 0.01173 -0.04320 -0.03148 -0.00404 D149 1.09118 0.00013 0.00219 -0.00121 0.00098 1.09216 D150 -3.06901 0.00018 0.00247 -0.00168 0.00078 -3.06823 D151 -1.05361 0.00010 0.00229 -0.00195 0.00034 -1.05327 D152 -1.02442 0.00005 0.00143 -0.00056 0.00086 -1.02355 D153 1.09857 0.00010 0.00170 -0.00103 0.00067 1.09924 D154 3.11398 0.00002 0.00153 -0.00130 0.00022 3.11420 D155 -3.05353 -0.00014 0.00064 -0.00212 -0.00149 -3.05502 D156 -0.93054 -0.00010 0.00091 -0.00260 -0.00169 -0.93223 D157 1.08487 -0.00018 0.00074 -0.00287 -0.00213 1.08274 D158 -0.55959 -0.00009 -0.00331 -0.00315 -0.00646 -0.56605 D159 -2.72650 0.00010 -0.00244 -0.00106 -0.00350 -2.73001 D160 1.55168 -0.00004 -0.00273 -0.00289 -0.00562 1.54606 D161 -2.68185 -0.00009 -0.00288 -0.00310 -0.00599 -2.68783 D162 1.43443 0.00010 -0.00201 -0.00101 -0.00303 1.43140 D163 -0.57058 -0.00005 -0.00230 -0.00285 -0.00515 -0.57573 D164 1.57393 -0.00010 -0.00358 -0.00258 -0.00617 1.56776 D165 -0.59298 0.00009 -0.00271 -0.00050 -0.00321 -0.59620 D166 -2.59799 -0.00005 -0.00300 -0.00233 -0.00533 -2.60332 D167 -0.78964 -0.00004 0.00333 -0.01775 -0.01439 -0.80403 D168 -2.88190 -0.00004 0.00204 -0.01604 -0.01398 -2.89587 D169 1.32879 -0.00009 0.00161 -0.01599 -0.01436 1.31443 D170 0.88151 -0.00004 0.00526 -0.01196 -0.00671 0.87481 D171 -1.22850 -0.00002 0.00582 -0.01235 -0.00653 -1.23504 D172 2.92447 0.00002 0.00705 -0.01305 -0.00601 2.91846 D173 2.92108 -0.00004 0.00744 -0.01517 -0.00774 2.91334 D174 0.81106 -0.00001 0.00800 -0.01557 -0.00756 0.80350 D175 -1.31915 0.00003 0.00923 -0.01627 -0.00704 -1.32619 D176 -1.22789 -0.00008 0.00590 -0.01307 -0.00717 -1.23506 D177 2.94528 -0.00006 0.00646 -0.01347 -0.00700 2.93828 D178 0.81507 -0.00002 0.00769 -0.01417 -0.00648 0.80859 D179 -0.55072 0.00009 -0.01062 0.03496 0.02434 -0.52638 D180 1.56822 -0.00001 -0.01242 0.03622 0.02380 1.59202 D181 -2.64871 0.00004 -0.01212 0.03557 0.02345 -2.62526 Item Value Threshold Converged? Maximum Force 0.000794 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.091205 0.001800 NO RMS Displacement 0.015392 0.001200 NO Predicted change in Energy=-7.861817D-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 3.426338 -0.123318 1.742209 2 6 0 2.523993 -1.342254 1.382307 3 6 0 3.691826 0.582850 0.387733 4 6 0 2.405323 -1.245696 -0.128851 5 6 0 3.707579 -0.620025 -0.625426 6 6 0 2.644844 1.708324 0.055846 7 6 0 1.270907 1.408658 -0.594788 8 8 0 1.163372 1.548599 -1.808210 9 6 0 1.269635 -1.273555 -0.838218 10 1 0 1.328003 -1.081311 -1.906276 11 6 0 -0.120809 -1.353210 -0.286819 12 6 0 -0.871591 0.020157 -0.390197 13 6 0 -0.059021 1.232218 0.205789 14 6 0 -2.330786 -0.045524 0.226271 15 6 0 -2.371521 0.484463 1.693348 16 6 0 -1.035013 0.301365 2.414898 17 6 0 0.100964 1.102470 1.742797 18 6 0 -0.763650 2.586898 -0.116093 19 1 0 -0.973754 0.224392 -1.458992 20 16 0 -3.483198 0.948211 -0.872548 21 6 0 -4.963819 -0.104419 -0.664709 22 6 0 -4.506257 -1.545490 -0.830678 23 16 0 -3.049392 -1.807516 0.252346 24 6 0 4.936614 -1.527804 -0.368401 25 6 0 3.761801 -0.209601 -2.102349 26 1 0 4.369945 -0.450224 2.186579 27 1 0 2.961558 0.547321 2.469029 28 1 0 1.560997 -1.325775 1.893222 29 1 0 3.005254 -2.283981 1.669174 30 1 0 4.666129 1.085335 0.402175 31 1 0 3.111623 2.386087 -0.663612 32 1 0 2.477247 2.281729 0.975058 33 1 0 -0.116176 -1.714506 0.743153 34 1 0 -0.706722 -2.074841 -0.860176 35 1 0 -2.626135 1.546848 1.687430 36 1 0 -3.176226 -0.018037 2.233172 37 1 0 -1.138347 0.618464 3.457814 38 1 0 -0.784485 -0.764785 2.450674 39 1 0 1.049461 0.640041 1.997123 40 1 0 0.133252 2.109491 2.173654 41 1 0 -0.099040 3.417415 0.147197 42 1 0 -1.682011 2.722819 0.452890 43 1 0 -0.990255 2.660516 -1.181142 44 1 0 -5.676640 0.186657 -1.442079 45 1 0 -5.417672 0.059221 0.316220 46 1 0 -4.245256 -1.755495 -1.870842 47 1 0 -5.273525 -2.253736 -0.503309 48 1 0 4.982302 -1.941062 0.640883 49 1 0 5.861535 -0.966234 -0.539331 50 1 0 4.922200 -2.370624 -1.066999 51 1 0 2.978418 0.490222 -2.383919 52 1 0 3.679827 -1.094713 -2.743152 53 1 0 4.728814 0.259827 -2.314730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4869535 0.1482902 0.1431999 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 2527.4291167618 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 = 2527.3482310037 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= 0.999955 -0.009458 -0.000551 -0.000112 Ang= -1.09 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= 26284800. Iteration 1 A*A^-1 deviation from unit magnitude is 1.14D-14 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.03D-15 for 2937 608. Iteration 1 A^-1*A deviation from unit magnitude is 1.14D-14 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 2075 1728. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.87104393 A.U. after 9 cycles NFock= 9 Conv=0.99D-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 0.000110703 -0.000021350 -0.000249309 2 6 -0.000203782 -0.000020021 0.000098551 3 6 0.000019114 -0.000012822 0.000227191 4 6 0.000350102 -0.000221758 -0.000212984 5 6 0.000014054 0.000059285 0.000196382 6 6 0.000091049 -0.000160388 -0.000004467 7 6 -0.000829438 -0.000142498 0.000048437 8 8 -0.000012142 0.000184384 -0.000324665 9 6 0.000192058 0.000205148 0.000151136 10 1 0.000066536 -0.000032253 -0.000101871 11 6 -0.000273971 -0.000035080 0.000168675 12 6 -0.000232685 -0.000214175 -0.000365173 13 6 0.000145651 0.000265997 0.000332647 14 6 0.000753724 -0.000354485 0.000024460 15 6 0.000129090 -0.000073353 0.000094132 16 6 0.000092709 0.000007341 -0.000189523 17 6 -0.000116542 -0.000119555 0.000072180 18 6 0.000171906 0.000094135 -0.000094481 19 1 -0.000027832 0.000029864 0.000063697 20 16 -0.000307321 0.000169390 -0.000075467 21 6 -0.000035974 0.000134851 0.000121421 22 6 0.000218829 -0.000243097 -0.000337725 23 16 -0.000656205 0.000003889 0.000300553 24 6 -0.000049955 0.000042903 0.000078947 25 6 -0.000042023 0.000088610 -0.000057756 26 1 0.000058202 -0.000057554 0.000004231 27 1 0.000065122 0.000015874 -0.000123477 28 1 -0.000026512 -0.000031942 0.000067863 29 1 -0.000054547 -0.000047369 -0.000130790 30 1 -0.000024029 -0.000049304 0.000025955 31 1 0.000097611 -0.000043004 0.000076653 32 1 0.000030945 -0.000012930 0.000078551 33 1 -0.000073179 0.000058608 0.000111437 34 1 0.000020409 0.000133031 0.000057033 35 1 0.000066405 0.000051053 0.000014874 36 1 0.000019277 0.000092716 -0.000020587 37 1 0.000026085 -0.000023729 -0.000003996 38 1 0.000168351 0.000017417 -0.000129895 39 1 -0.000034306 0.000128660 0.000000970 40 1 0.000014876 0.000067099 0.000019959 41 1 0.000075005 -0.000083294 0.000058830 42 1 -0.000037777 0.000023990 -0.000019186 43 1 0.000060835 0.000142531 0.000022077 44 1 -0.000026265 -0.000057430 -0.000119264 45 1 0.000037450 -0.000007503 -0.000016768 46 1 -0.000019812 0.000041944 -0.000010530 47 1 0.000068487 -0.000101733 0.000058921 48 1 -0.000056908 0.000006673 0.000052905 49 1 -0.000013429 0.000004789 0.000009659 50 1 -0.000012854 0.000023388 -0.000026042 51 1 0.000009004 0.000101387 -0.000017200 52 1 -0.000051358 0.000014067 0.000013679 53 1 0.000045254 -0.000042396 -0.000020848 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829438 RMS 0.000160320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000452569 RMS 0.000111765 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 3 5 4 6 7 8 9 10 DE= -5.09D-05 DEPred=-7.86D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4142D-01 3.6197D-01 Trust test= 6.48D-01 RLast= 1.21D-01 DXMaxT set to 1.41D-01 ITU= 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00125 0.00233 0.00244 0.00286 0.00304 Eigenvalues --- 0.00404 0.00502 0.00671 0.00871 0.00924 Eigenvalues --- 0.01267 0.01545 0.01632 0.01748 0.01990 Eigenvalues --- 0.02253 0.02488 0.02794 0.02925 0.03451 Eigenvalues --- 0.03490 0.03730 0.03878 0.04034 0.04158 Eigenvalues --- 0.04182 0.04310 0.04419 0.04594 0.04661 Eigenvalues --- 0.04708 0.04878 0.04946 0.05038 0.05131 Eigenvalues --- 0.05166 0.05252 0.05289 0.05422 0.05485 Eigenvalues --- 0.05544 0.05601 0.05629 0.05716 0.05805 Eigenvalues --- 0.05860 0.05916 0.06122 0.06302 0.06536 Eigenvalues --- 0.06970 0.07064 0.07150 0.07677 0.07904 Eigenvalues --- 0.08040 0.08183 0.08298 0.08370 0.08523 Eigenvalues --- 0.08632 0.08869 0.09251 0.09517 0.09662 Eigenvalues --- 0.09942 0.10378 0.10731 0.10903 0.10911 Eigenvalues --- 0.11051 0.11375 0.11574 0.11874 0.12403 Eigenvalues --- 0.12524 0.14401 0.15627 0.15851 0.15924 Eigenvalues --- 0.15935 0.15995 0.15999 0.16000 0.16004 Eigenvalues --- 0.16055 0.16314 0.16563 0.17417 0.17851 Eigenvalues --- 0.18491 0.19637 0.20171 0.20564 0.20691 Eigenvalues --- 0.21136 0.21731 0.22214 0.23723 0.23890 Eigenvalues --- 0.24322 0.25046 0.25340 0.25385 0.25544 Eigenvalues --- 0.26256 0.26324 0.26641 0.27133 0.27263 Eigenvalues --- 0.27470 0.27956 0.28292 0.28591 0.28822 Eigenvalues --- 0.29047 0.29900 0.30001 0.30231 0.31903 Eigenvalues --- 0.32630 0.33482 0.33565 0.33810 0.33842 Eigenvalues --- 0.33856 0.33878 0.33989 0.34020 0.34029 Eigenvalues --- 0.34035 0.34053 0.34080 0.34083 0.34110 Eigenvalues --- 0.34152 0.34163 0.34184 0.34186 0.34194 Eigenvalues --- 0.34330 0.34340 0.34357 0.34428 0.34646 Eigenvalues --- 0.34764 0.34860 0.34999 0.35047 0.36214 Eigenvalues --- 0.37481 0.54280 0.86062 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.55810996D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91523 0.14014 -0.03665 -0.04099 0.02228 Iteration 1 RMS(Cart)= 0.04522021 RMS(Int)= 0.00140116 Iteration 2 RMS(Cart)= 0.00222269 RMS(Int)= 0.00021617 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00021616 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021616 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94553 0.00017 0.00016 0.00109 0.00124 2.94677 R2 2.92984 0.00029 0.00013 0.00021 0.00033 2.93018 R3 2.06554 -0.00008 0.00011 -0.00011 -0.00001 2.06553 R4 2.06495 0.00013 0.00000 0.00011 0.00011 2.06506 R5 2.87027 -0.00002 -0.00014 -0.00120 -0.00134 2.86893 R6 2.06029 -0.00004 0.00000 0.00001 0.00001 2.06031 R7 2.07074 0.00007 0.00004 0.00033 0.00037 2.07111 R8 2.97213 -0.00018 -0.00066 0.00167 0.00100 2.97313 R9 2.97175 -0.00021 -0.00017 -0.00063 -0.00080 2.97095 R10 2.07179 -0.00004 0.00003 0.00018 0.00020 2.07199 R11 2.88697 0.00016 -0.00006 0.00114 0.00108 2.88805 R12 2.53094 -0.00010 0.00005 0.00056 0.00061 2.53155 R13 2.92795 0.00014 -0.00004 -0.00053 -0.00057 2.92738 R14 2.89855 -0.00012 -0.00005 -0.00110 -0.00115 2.89740 R15 2.92806 -0.00025 -0.00022 0.00033 0.00012 2.92818 R16 2.06566 0.00009 0.00012 -0.00011 0.00001 2.06567 R17 2.07167 -0.00003 -0.00007 0.00013 0.00006 2.07173 R18 2.31716 -0.00038 -0.00012 0.00003 -0.00008 2.31708 R19 2.95231 -0.00012 -0.00060 -0.00077 -0.00137 2.95094 R20 2.05374 -0.00008 0.00006 -0.00063 -0.00057 2.05316 R21 2.83063 -0.00002 0.00035 -0.00123 -0.00087 2.82976 R22 2.96422 0.00014 -0.00061 0.00138 0.00078 2.96500 R23 2.06266 -0.00007 -0.00001 0.00005 0.00004 2.06269 R24 2.06386 -0.00011 0.00013 -0.00035 -0.00023 2.06363 R25 2.97868 0.00028 -0.00031 0.00041 0.00011 2.97878 R26 2.99603 0.00041 -0.00047 -0.00208 -0.00248 2.99356 R27 2.06532 0.00004 0.00002 0.00042 0.00044 2.06576 R28 2.93049 0.00006 -0.00007 0.00032 0.00021 2.93071 R29 2.94898 0.00019 -0.00003 -0.00145 -0.00148 2.94751 R30 2.94874 0.00027 0.00012 0.00033 0.00050 2.94924 R31 3.54693 -0.00031 0.00031 -0.00929 -0.00931 3.53762 R32 3.59629 0.00045 -0.00031 0.00331 0.00262 3.59891 R33 2.89098 0.00004 0.00008 -0.00011 -0.00006 2.89092 R34 2.06450 0.00006 0.00007 0.00019 0.00026 2.06476 R35 2.06272 -0.00003 -0.00001 -0.00022 -0.00024 2.06248 R36 2.91774 0.00008 -0.00013 0.00150 0.00132 2.91905 R37 2.06914 0.00000 0.00001 0.00006 0.00007 2.06921 R38 2.07071 -0.00014 0.00006 0.00003 0.00009 2.07080 R39 2.05117 0.00012 0.00024 -0.00003 0.00021 2.05138 R40 2.07076 0.00003 0.00002 -0.00008 -0.00006 2.07070 R41 2.07077 -0.00001 0.00000 -0.00009 -0.00009 2.07068 R42 2.05764 -0.00001 0.00008 -0.00020 -0.00012 2.05752 R43 2.06240 -0.00007 0.00008 0.00001 0.00009 2.06249 R44 3.45539 0.00004 -0.00024 -0.00016 -0.00020 3.45519 R45 2.87437 -0.00009 -0.00002 0.00008 0.00049 2.87486 R46 2.06763 -0.00002 0.00003 -0.00017 -0.00014 2.06749 R47 2.06576 0.00003 0.00004 -0.00036 -0.00032 2.06544 R48 3.46601 0.00018 -0.00041 0.00649 0.00626 3.47227 R49 2.06505 -0.00001 0.00004 -0.00076 -0.00071 2.06434 R50 2.06792 0.00000 0.00004 -0.00008 -0.00004 2.06788 R51 2.06277 -0.00004 0.00016 0.00010 0.00026 2.06302 R52 2.07014 0.00001 0.00005 -0.00002 0.00003 2.07017 R53 2.06888 -0.00001 -0.00006 0.00015 0.00009 2.06897 R54 2.05514 -0.00005 0.00001 -0.00036 -0.00035 2.05479 R55 2.07076 0.00003 0.00002 0.00049 0.00052 2.07127 R56 2.07059 -0.00004 -0.00001 -0.00040 -0.00041 2.07018 A1 1.82720 -0.00014 -0.00024 0.00155 0.00130 1.82850 A2 1.93879 0.00005 0.00014 0.00034 0.00049 1.93928 A3 1.96849 0.00002 0.00011 -0.00109 -0.00097 1.96752 A4 1.92151 0.00000 -0.00007 0.00248 0.00241 1.92391 A5 1.95453 0.00012 0.00022 -0.00239 -0.00215 1.95238 A6 1.85494 -0.00004 -0.00016 -0.00079 -0.00095 1.85399 A7 1.79798 -0.00001 -0.00021 -0.00108 -0.00130 1.79669 A8 1.97285 0.00002 0.00000 0.00177 0.00177 1.97462 A9 1.93625 0.00006 0.00024 -0.00059 -0.00035 1.93590 A10 1.97824 -0.00010 -0.00020 0.00237 0.00218 1.98042 A11 1.92773 0.00008 0.00005 -0.00199 -0.00194 1.92580 A12 1.85275 -0.00004 0.00012 -0.00057 -0.00045 1.85231 A13 1.78866 0.00016 -0.00082 -0.00055 -0.00137 1.78728 A14 1.97833 -0.00009 -0.00032 0.00156 0.00126 1.97959 A15 1.92775 0.00005 -0.00019 -0.00038 -0.00057 1.92718 A16 2.00212 -0.00012 0.00072 -0.00030 0.00040 2.00252 A17 1.92849 -0.00008 0.00007 -0.00002 0.00005 1.92854 A18 1.84048 0.00008 0.00051 -0.00032 0.00019 1.84067 A19 1.85754 0.00009 -0.00056 -0.00068 -0.00125 1.85629 A20 2.20419 -0.00026 0.00008 0.00052 0.00058 2.20477 A21 2.16419 0.00019 0.00082 -0.00195 -0.00111 2.16308 A22 1.66624 -0.00010 -0.00026 -0.00012 -0.00040 1.66584 A23 1.92749 0.00014 -0.00057 -0.00246 -0.00302 1.92446 A24 1.99982 -0.00005 0.00026 0.00513 0.00539 2.00521 A25 1.96308 0.00008 -0.00049 0.00288 0.00239 1.96547 A26 2.04059 0.00009 0.00079 -0.00391 -0.00311 2.03748 A27 1.86341 -0.00014 0.00016 -0.00123 -0.00108 1.86234 A28 2.14190 -0.00001 0.00007 0.00081 0.00087 2.14276 A29 1.87377 0.00000 0.00027 0.00129 0.00156 1.87533 A30 1.87461 0.00011 -0.00011 0.00004 -0.00006 1.87455 A31 1.79486 0.00006 0.00021 -0.00047 -0.00026 1.79459 A32 1.89408 -0.00013 0.00005 -0.00172 -0.00165 1.89243 A33 1.86800 -0.00004 -0.00059 0.00004 -0.00056 1.86744 A34 2.06148 0.00014 0.00058 0.00076 0.00120 2.06268 A35 2.16699 -0.00039 -0.00017 0.00032 0.00006 2.16705 A36 2.03234 0.00019 -0.00023 -0.00165 -0.00203 2.03032 A37 2.06156 0.00022 0.00019 0.00040 0.00060 2.06216 A38 2.20590 -0.00027 -0.00025 0.00064 0.00035 2.20626 A39 2.00538 0.00006 0.00012 -0.00027 -0.00013 2.00524 A40 1.95355 -0.00006 0.00015 -0.00008 0.00008 1.95363 A41 1.94016 -0.00015 -0.00001 -0.00144 -0.00145 1.93871 A42 1.91758 0.00004 0.00010 0.00002 0.00011 1.91769 A43 1.93267 0.00018 -0.00003 -0.00192 -0.00195 1.93072 A44 1.86203 -0.00002 -0.00008 0.00180 0.00172 1.86375 A45 1.85350 0.00001 -0.00015 0.00188 0.00173 1.85523 A46 1.98405 -0.00016 0.00026 -0.00614 -0.00590 1.97814 A47 1.95911 0.00039 -0.00018 0.00010 -0.00010 1.95900 A48 1.84710 -0.00016 -0.00018 0.00101 0.00086 1.84796 A49 1.93831 -0.00012 0.00068 0.00121 0.00196 1.94028 A50 1.84861 0.00003 -0.00029 0.00250 0.00218 1.85079 A51 1.87754 0.00001 -0.00040 0.00194 0.00151 1.87905 A52 1.90914 -0.00006 -0.00012 0.00102 0.00091 1.91005 A53 2.01476 0.00001 -0.00017 -0.00132 -0.00150 2.01326 A54 1.75243 0.00005 0.00010 -0.00177 -0.00166 1.75077 A55 1.94293 0.00013 0.00073 -0.00271 -0.00198 1.94095 A56 1.93559 0.00007 -0.00097 0.00443 0.00344 1.93904 A57 1.90038 -0.00022 0.00029 0.00086 0.00116 1.90154 A58 1.95577 -0.00010 0.00014 -0.00038 -0.00042 1.95535 A59 1.89181 0.00017 -0.00040 0.00636 0.00623 1.89804 A60 1.97275 -0.00010 -0.00038 -0.00448 -0.00452 1.96824 A61 1.93324 -0.00015 0.00010 0.00059 0.00093 1.93417 A62 1.86683 0.00023 0.00018 0.00286 0.00322 1.87005 A63 1.84042 -0.00005 0.00039 -0.00532 -0.00583 1.83459 A64 1.96058 0.00021 0.00022 0.00006 0.00040 1.96098 A65 1.90846 -0.00008 0.00054 -0.00035 0.00017 1.90863 A66 1.90483 0.00003 0.00023 -0.00061 -0.00044 1.90439 A67 1.89922 -0.00004 -0.00010 0.00084 0.00070 1.89992 A68 1.93446 -0.00016 -0.00045 -0.00112 -0.00160 1.93285 A69 1.85307 0.00004 -0.00046 0.00126 0.00082 1.85388 A70 1.95557 -0.00006 0.00001 0.00089 0.00088 1.95645 A71 1.90936 0.00003 0.00010 -0.00007 0.00005 1.90941 A72 1.90878 -0.00003 0.00010 -0.00040 -0.00031 1.90847 A73 1.91112 0.00003 -0.00020 -0.00058 -0.00079 1.91033 A74 1.92925 0.00007 0.00008 0.00109 0.00119 1.93044 A75 1.84653 -0.00004 -0.00009 -0.00105 -0.00115 1.84538 A76 1.98117 0.00004 0.00017 0.00058 0.00072 1.98189 A77 1.93695 0.00005 0.00028 -0.00113 -0.00083 1.93612 A78 1.89216 -0.00008 0.00009 -0.00084 -0.00076 1.89139 A79 1.89640 0.00004 -0.00007 0.00048 0.00041 1.89680 A80 1.90428 -0.00004 -0.00006 0.00009 0.00006 1.90434 A81 1.84797 -0.00002 -0.00046 0.00086 0.00040 1.84837 A82 1.91189 0.00016 0.00004 0.00000 0.00004 1.91193 A83 1.96212 -0.00009 -0.00001 0.00043 0.00042 1.96253 A84 1.93221 0.00006 0.00025 -0.00077 -0.00052 1.93169 A85 1.86646 -0.00003 0.00003 0.00052 0.00055 1.86701 A86 1.88523 -0.00014 -0.00019 0.00087 0.00068 1.88591 A87 1.90329 0.00004 -0.00014 -0.00097 -0.00111 1.90218 A88 1.69697 0.00007 0.00006 -0.01340 -0.01543 1.68154 A89 1.86441 0.00003 0.00007 -0.00145 -0.00176 1.86265 A90 1.86882 0.00006 0.00049 -0.00064 0.00002 1.86884 A91 1.93051 -0.00003 -0.00004 -0.00021 -0.00017 1.93034 A92 1.95034 -0.00010 0.00000 -0.00047 -0.00015 1.95019 A93 1.94403 0.00007 -0.00019 0.00174 0.00141 1.94545 A94 1.90418 -0.00003 -0.00030 0.00088 0.00054 1.90472 A95 1.88584 -0.00001 -0.00014 0.00723 0.00633 1.89217 A96 1.93669 -0.00004 -0.00016 -0.00211 -0.00209 1.93460 A97 1.94940 0.00000 0.00012 -0.00124 -0.00097 1.94843 A98 1.92291 -0.00004 0.00005 -0.00437 -0.00411 1.91880 A99 1.86275 0.00010 0.00050 -0.00029 0.00051 1.86325 A100 1.90481 0.00000 -0.00035 0.00079 0.00037 1.90518 A101 1.73105 -0.00006 -0.00036 0.00367 0.00075 1.73180 A102 1.99149 0.00009 -0.00025 0.00058 0.00033 1.99182 A103 1.92145 -0.00001 0.00043 -0.00097 -0.00054 1.92090 A104 1.91213 0.00002 -0.00018 0.00145 0.00127 1.91340 A105 1.87864 -0.00003 -0.00009 -0.00022 -0.00031 1.87833 A106 1.87455 -0.00006 -0.00002 -0.00035 -0.00037 1.87417 A107 1.88199 -0.00001 0.00014 -0.00057 -0.00043 1.88156 A108 1.97798 -0.00005 0.00029 -0.00039 -0.00010 1.97787 A109 1.92229 0.00002 0.00023 -0.00218 -0.00195 1.92034 A110 1.90972 0.00001 -0.00027 0.00212 0.00186 1.91157 A111 1.89071 0.00005 -0.00015 -0.00127 -0.00142 1.88928 A112 1.88583 -0.00003 -0.00016 0.00197 0.00181 1.88765 A113 1.87415 0.00000 0.00003 -0.00019 -0.00016 1.87399 D1 0.03486 -0.00014 0.00092 -0.00651 -0.00559 0.02926 D2 -2.10668 -0.00002 0.00130 -0.00966 -0.00836 -2.11504 D3 2.09771 -0.00002 0.00098 -0.00971 -0.00874 2.08897 D4 -2.03858 -0.00008 0.00107 -0.01053 -0.00946 -2.04805 D5 2.10306 0.00004 0.00145 -0.01368 -0.01223 2.09083 D6 0.02427 0.00004 0.00113 -0.01374 -0.01261 0.01166 D7 2.16418 -0.00008 0.00111 -0.00903 -0.00793 2.15625 D8 0.02264 0.00004 0.00148 -0.01218 -0.01070 0.01194 D9 -2.05616 0.00004 0.00116 -0.01224 -0.01108 -2.06723 D10 -0.56859 0.00005 -0.00180 0.00504 0.00325 -0.56534 D11 1.59897 -0.00004 -0.00165 0.00517 0.00351 1.60248 D12 -2.62333 0.00003 -0.00134 0.00553 0.00418 -2.61915 D13 1.51651 0.00003 -0.00180 0.00758 0.00579 1.52230 D14 -2.59912 -0.00007 -0.00165 0.00772 0.00605 -2.59307 D15 -0.53823 0.00001 -0.00135 0.00807 0.00672 -0.53151 D16 -2.70702 0.00005 -0.00191 0.00671 0.00482 -2.70220 D17 -0.53946 -0.00004 -0.00176 0.00685 0.00508 -0.53438 D18 1.52143 0.00003 -0.00145 0.00721 0.00575 1.52717 D19 0.53823 0.00010 0.00018 0.00616 0.00634 0.54458 D20 -2.25463 0.00000 -0.00099 0.01280 0.01181 -2.24282 D21 2.67616 0.00006 -0.00007 0.00891 0.00884 2.68500 D22 -0.11670 -0.00004 -0.00123 0.01554 0.01431 -0.10239 D23 -1.53058 0.00000 -0.00001 0.00837 0.00836 -1.52222 D24 1.95974 -0.00010 -0.00118 0.01500 0.01383 1.97357 D25 0.85599 -0.00004 0.00199 -0.00169 0.00029 0.85628 D26 -1.17656 -0.00011 0.00282 -0.00410 -0.00128 -1.17784 D27 3.00184 0.00000 0.00286 -0.00425 -0.00138 3.00046 D28 -1.29568 0.00004 0.00254 -0.00307 -0.00053 -1.29621 D29 2.95496 -0.00004 0.00337 -0.00548 -0.00211 2.95285 D30 0.85017 0.00007 0.00341 -0.00563 -0.00221 0.84796 D31 2.91020 0.00007 0.00135 -0.00243 -0.00109 2.90912 D32 0.87766 0.00000 0.00219 -0.00484 -0.00266 0.87500 D33 -1.22713 0.00011 0.00223 -0.00499 -0.00277 -1.22989 D34 -1.45749 0.00017 0.00023 0.00671 0.00693 -1.45056 D35 2.75703 0.00009 -0.00035 0.00562 0.00528 2.76231 D36 0.75328 0.00008 0.00026 0.00493 0.00519 0.75847 D37 0.58887 0.00022 -0.00057 0.00693 0.00634 0.59521 D38 -1.47979 0.00015 -0.00115 0.00584 0.00468 -1.47511 D39 2.79964 0.00014 -0.00054 0.00514 0.00459 2.80424 D40 2.71483 0.00011 0.00030 0.00649 0.00678 2.72161 D41 0.64617 0.00003 -0.00027 0.00540 0.00513 0.65129 D42 -1.35758 0.00002 0.00034 0.00471 0.00504 -1.35254 D43 -0.86619 -0.00006 -0.00151 -0.00344 -0.00496 -0.87115 D44 1.13718 0.00007 -0.00243 -0.00541 -0.00784 1.12934 D45 -2.98064 0.00003 -0.00198 -0.00786 -0.00985 -2.99049 D46 1.93675 -0.00007 -0.00055 -0.00927 -0.00983 1.92692 D47 -2.34306 0.00006 -0.00147 -0.01124 -0.01272 -2.35578 D48 -0.17769 0.00001 -0.00102 -0.01369 -0.01472 -0.19242 D49 3.02256 0.00001 -0.00070 -0.00342 -0.00412 3.01844 D50 0.04354 -0.00008 -0.00124 -0.00941 -0.01065 0.03289 D51 0.28740 -0.00007 -0.00178 0.00396 0.00219 0.28958 D52 -2.69162 -0.00015 -0.00231 -0.00204 -0.00434 -2.69596 D53 1.01918 0.00003 -0.00140 0.01264 0.01123 1.03041 D54 -1.09508 0.00001 -0.00142 0.01323 0.01181 -1.08327 D55 3.12130 0.00002 -0.00173 0.01363 0.01189 3.13319 D56 -0.81901 0.00003 -0.00053 0.01265 0.01213 -0.80689 D57 -2.93328 0.00002 -0.00055 0.01325 0.01271 -2.92057 D58 1.28310 0.00003 -0.00086 0.01364 0.01279 1.29589 D59 -3.07951 -0.00004 -0.00133 0.01662 0.01529 -3.06422 D60 1.08942 -0.00006 -0.00135 0.01722 0.01587 1.10528 D61 -0.97740 -0.00004 -0.00166 0.01761 0.01595 -0.96144 D62 -0.93281 0.00008 -0.00148 0.00500 0.00353 -0.92928 D63 -3.05392 0.00004 -0.00166 0.00851 0.00686 -3.04705 D64 1.17297 0.00002 -0.00167 0.00877 0.00710 1.18008 D65 0.99531 -0.00002 -0.00110 0.00584 0.00473 1.00004 D66 -1.12579 -0.00006 -0.00128 0.00936 0.00806 -1.11773 D67 3.10110 -0.00008 -0.00130 0.00961 0.00830 3.10940 D68 -3.07266 0.00004 -0.00103 0.00571 0.00469 -3.06798 D69 1.08942 -0.00001 -0.00121 0.00923 0.00802 1.09744 D70 -0.96688 -0.00002 -0.00122 0.00948 0.00826 -0.95862 D71 -1.69807 -0.00003 0.00032 -0.01145 -0.01113 -1.70920 D72 1.67766 0.00021 0.00138 -0.00828 -0.00691 1.67075 D73 0.40809 0.00002 0.00091 -0.00960 -0.00869 0.39940 D74 -2.49937 0.00026 0.00197 -0.00642 -0.00447 -2.50384 D75 2.38290 -0.00005 0.00036 -0.01044 -0.01008 2.37282 D76 -0.52456 0.00019 0.00142 -0.00727 -0.00586 -0.53042 D77 -2.40502 -0.00028 -0.00091 -0.00325 -0.00417 -2.40919 D78 -0.19796 -0.00013 -0.00016 -0.00710 -0.00727 -0.20523 D79 1.84155 -0.00036 0.00017 -0.00777 -0.00759 1.83396 D80 0.96715 -0.00003 0.00001 -0.00041 -0.00041 0.96674 D81 -3.10897 0.00011 0.00077 -0.00427 -0.00351 -3.11249 D82 -1.06946 -0.00012 0.00110 -0.00494 -0.00383 -1.07329 D83 1.84330 0.00015 -0.00074 0.01061 0.00987 1.85317 D84 -0.32805 0.00007 -0.00082 0.01428 0.01346 -0.31460 D85 -2.37455 0.00012 -0.00068 0.01282 0.01214 -2.36241 D86 -1.14024 0.00006 -0.00127 0.00474 0.00347 -1.13678 D87 2.97158 -0.00003 -0.00135 0.00840 0.00705 2.97864 D88 0.92509 0.00003 -0.00121 0.00694 0.00573 0.93082 D89 -0.89680 0.00016 0.00233 -0.00046 0.00191 -0.89489 D90 -3.11519 0.00013 0.00132 0.00297 0.00426 -3.11093 D91 1.12471 0.00001 0.00201 -0.00003 0.00198 1.12669 D92 1.27872 0.00006 0.00242 -0.00384 -0.00139 1.27734 D93 -0.93966 0.00003 0.00141 -0.00041 0.00096 -0.93870 D94 -2.98295 -0.00008 0.00209 -0.00342 -0.00132 -2.98427 D95 -2.99487 0.00015 0.00218 -0.00159 0.00063 -2.99424 D96 1.06993 0.00012 0.00117 0.00184 0.00297 1.07290 D97 -0.97336 0.00000 0.00185 -0.00116 0.00070 -0.97266 D98 1.07881 -0.00026 -0.00218 0.00428 0.00212 1.08093 D99 -1.16858 -0.00034 -0.00242 0.00729 0.00490 -1.16368 D100 2.99584 -0.00019 -0.00261 0.00500 0.00240 2.99823 D101 -2.97520 0.00003 -0.00162 0.00038 -0.00122 -2.97642 D102 1.06060 -0.00004 -0.00186 0.00339 0.00156 1.06217 D103 -1.05817 0.00010 -0.00205 0.00109 -0.00094 -1.05911 D104 -0.94182 0.00000 -0.00191 0.00473 0.00284 -0.93898 D105 3.09399 -0.00007 -0.00215 0.00775 0.00562 3.09961 D106 0.97521 0.00007 -0.00235 0.00545 0.00312 0.97833 D107 1.69436 0.00011 0.00345 -0.00618 -0.00273 1.69162 D108 -2.45011 -0.00003 0.00340 -0.00128 0.00251 -2.44760 D109 -0.41660 -0.00004 0.00339 -0.00638 -0.00335 -0.41995 D110 -0.54830 0.00011 0.00267 0.00105 0.00372 -0.54458 D111 1.59043 -0.00003 0.00262 0.00595 0.00896 1.59938 D112 -2.65925 -0.00004 0.00261 0.00086 0.00310 -2.65615 D113 -2.56382 0.00013 0.00289 -0.00371 -0.00083 -2.56466 D114 -0.42510 -0.00001 0.00284 0.00119 0.00441 -0.42069 D115 1.60840 -0.00002 0.00283 -0.00391 -0.00145 1.60696 D116 -2.66714 -0.00015 -0.00025 -0.00511 -0.00535 -2.67249 D117 -0.52539 -0.00003 -0.00001 -0.00492 -0.00492 -0.53031 D118 1.49714 -0.00007 -0.00035 -0.00501 -0.00534 1.49180 D119 -0.47736 -0.00010 0.00007 -0.00712 -0.00702 -0.48438 D120 1.66439 0.00002 0.00032 -0.00693 -0.00660 1.65779 D121 -2.59626 -0.00003 -0.00002 -0.00701 -0.00702 -2.60328 D122 1.66182 -0.00008 -0.00047 -0.00274 -0.00319 1.65863 D123 -2.47962 0.00005 -0.00023 -0.00254 -0.00277 -2.48238 D124 -0.45708 0.00000 -0.00057 -0.00263 -0.00319 -0.46027 D125 -0.94995 0.00001 0.00105 0.00344 0.00449 -0.94546 D126 -3.02246 0.00001 0.00098 0.00252 0.00351 -3.01895 D127 1.12725 -0.00002 0.00099 0.00404 0.00503 1.13228 D128 -2.96677 0.00002 0.00151 0.00147 0.00298 -2.96379 D129 1.24390 0.00002 0.00144 0.00055 0.00199 1.24590 D130 -0.88957 -0.00001 0.00145 0.00207 0.00352 -0.88605 D131 1.17282 -0.00005 0.00103 0.00139 0.00241 1.17524 D132 -0.89969 -0.00005 0.00097 0.00047 0.00143 -0.89826 D133 -3.03316 -0.00008 0.00097 0.00199 0.00295 -3.03021 D134 -0.48504 -0.00003 -0.00176 -0.00235 -0.00412 -0.48916 D135 1.62537 -0.00001 -0.00138 -0.00148 -0.00285 1.62252 D136 -2.63773 0.00001 -0.00150 -0.00051 -0.00203 -2.63975 D137 -2.60004 -0.00008 -0.00142 -0.01064 -0.01247 -2.61252 D138 -0.48963 -0.00005 -0.00103 -0.00977 -0.01120 -0.50084 D139 1.53045 -0.00003 -0.00116 -0.00880 -0.01038 1.52007 D140 1.68606 -0.00007 -0.00202 -0.00623 -0.00783 1.67824 D141 -2.48671 -0.00004 -0.00164 -0.00536 -0.00656 -2.49327 D142 -0.46663 -0.00002 -0.00176 -0.00439 -0.00573 -0.47236 D143 2.53533 0.00010 -0.00294 0.08890 0.08575 2.62108 D144 -1.59549 -0.00001 -0.00296 0.09308 0.09005 -1.50544 D145 0.41812 0.00016 -0.00249 0.09379 0.09107 0.50919 D146 -2.06773 -0.00031 0.00331 -0.10750 -0.10421 -2.17194 D147 2.05477 -0.00028 0.00326 -0.10615 -0.10303 1.95174 D148 -0.00404 -0.00019 0.00286 -0.10556 -0.10275 -0.10678 D149 1.09216 -0.00005 -0.00018 -0.00252 -0.00266 1.08950 D150 -3.06823 -0.00002 -0.00035 -0.00272 -0.00305 -3.07128 D151 -1.05327 -0.00007 -0.00036 -0.00423 -0.00456 -1.05783 D152 -1.02355 -0.00005 -0.00093 -0.00271 -0.00362 -1.02718 D153 1.09924 -0.00002 -0.00110 -0.00290 -0.00401 1.09523 D154 3.11420 -0.00007 -0.00110 -0.00442 -0.00552 3.10868 D155 -3.05502 0.00002 -0.00005 -0.00409 -0.00411 -3.05913 D156 -0.93223 0.00005 -0.00023 -0.00428 -0.00450 -0.93672 D157 1.08274 0.00000 -0.00023 -0.00580 -0.00601 1.07672 D158 -0.56605 0.00014 0.00098 0.00765 0.00866 -0.55739 D159 -2.73001 0.00002 0.00055 0.00836 0.00892 -2.72108 D160 1.54606 0.00004 0.00117 0.00703 0.00820 1.55426 D161 -2.68783 0.00011 0.00098 0.00755 0.00855 -2.67928 D162 1.43140 -0.00001 0.00055 0.00826 0.00882 1.44022 D163 -0.57573 0.00002 0.00117 0.00693 0.00810 -0.56763 D164 1.56776 0.00011 0.00117 0.00854 0.00973 1.57749 D165 -0.59620 -0.00001 0.00074 0.00925 0.01000 -0.58620 D166 -2.60332 0.00001 0.00135 0.00791 0.00927 -2.59405 D167 -0.80403 -0.00014 0.00126 -0.04851 -0.04671 -0.85074 D168 -2.89587 -0.00007 0.00097 -0.04686 -0.04562 -2.94149 D169 1.31443 -0.00005 0.00105 -0.04742 -0.04619 1.26824 D170 0.87481 -0.00005 0.00089 -0.02345 -0.02277 0.85203 D171 -1.23504 0.00002 0.00100 -0.02142 -0.02049 -1.25552 D172 2.91846 0.00006 0.00148 -0.02007 -0.01881 2.89965 D173 2.91334 -0.00001 0.00153 -0.02535 -0.02388 2.88946 D174 0.80350 0.00006 0.00164 -0.02332 -0.02160 0.78190 D175 -1.32619 0.00010 0.00212 -0.02197 -0.01992 -1.34611 D176 -1.23506 -0.00008 0.00101 -0.02329 -0.02227 -1.25733 D177 2.93828 0.00000 0.00112 -0.02126 -0.01999 2.91830 D178 0.80859 0.00004 0.00160 -0.01991 -0.01831 0.79029 D179 -0.52638 0.00016 -0.00230 0.08215 0.07988 -0.44650 D180 1.59202 0.00008 -0.00254 0.08146 0.07880 1.67082 D181 -2.62526 0.00011 -0.00263 0.07988 0.07732 -2.54794 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.288991 0.001800 NO RMS Displacement 0.045329 0.001200 NO Predicted change in Energy=-8.029441D-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 3.410286 -0.191754 1.750223 2 6 0 2.518393 -1.400210 1.330965 3 6 0 3.690928 0.569486 0.428838 4 6 0 2.413259 -1.238927 -0.174951 5 6 0 3.721076 -0.592924 -0.630980 6 6 0 2.647296 1.706364 0.128805 7 6 0 1.278144 1.432101 -0.542930 8 8 0 1.175654 1.626504 -1.749220 9 6 0 1.283694 -1.229796 -0.895111 10 1 0 1.351737 -0.988987 -1.952388 11 6 0 -0.111379 -1.337212 -0.361660 12 6 0 -0.866417 0.037180 -0.414222 13 6 0 -0.056102 1.220291 0.240282 14 6 0 -2.327878 -0.058054 0.189518 15 6 0 -2.378018 0.408576 1.677953 16 6 0 -1.047124 0.192429 2.400663 17 6 0 0.097068 1.016596 1.770060 18 6 0 -0.753731 2.590664 -0.020910 19 1 0 -0.961128 0.286074 -1.474440 20 16 0 -3.483830 0.966351 -0.868245 21 6 0 -4.980762 -0.038115 -0.562758 22 6 0 -4.588342 -1.489772 -0.793140 23 16 0 -3.035950 -1.825022 0.130927 24 6 0 4.950592 -1.504602 -0.392543 25 6 0 3.790445 -0.132620 -2.091846 26 1 0 4.348124 -0.531058 2.197495 27 1 0 2.930953 0.448551 2.494820 28 1 0 1.551577 -1.414229 1.834704 29 1 0 3.004905 -2.350380 1.579292 30 1 0 4.664582 1.071466 0.475926 31 1 0 3.119228 2.410773 -0.561100 32 1 0 2.471234 2.245760 1.066866 33 1 0 -0.113729 -1.738559 0.653404 34 1 0 -0.688354 -2.037429 -0.969376 35 1 0 -2.632237 1.470524 1.716181 36 1 0 -3.185885 -0.116918 2.190203 37 1 0 -1.156749 0.467686 3.454796 38 1 0 -0.800957 -0.875375 2.396448 39 1 0 1.041798 0.536117 2.004647 40 1 0 0.134692 2.002119 2.247591 41 1 0 -0.086284 3.405347 0.281562 42 1 0 -1.673459 2.704516 0.550582 43 1 0 -0.977589 2.713090 -1.082091 44 1 0 -5.741485 0.293995 -1.275492 45 1 0 -5.349148 0.120097 0.454039 46 1 0 -4.438816 -1.687875 -1.856970 47 1 0 -5.343268 -2.178738 -0.402178 48 1 0 4.979814 -1.964480 0.597144 49 1 0 5.874634 -0.929831 -0.518549 50 1 0 4.956700 -2.314109 -1.129674 51 1 0 3.010681 0.577292 -2.357025 52 1 0 3.710452 -0.996420 -2.761787 53 1 0 4.760663 0.339494 -2.281293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4911500 0.1478636 0.1425409 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 2527.3167772054 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 = 2527.2357649304 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= 0.999810 -0.019484 0.000466 0.000380 Ang= -2.23 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= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 5.66D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 3.91D-15 for 655 76. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 2.65D-15 for 655 76. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87121693 A.U. after 10 cycles NFock= 10 Conv=0.82D-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 0.000393137 -0.000004286 -0.000690226 2 6 -0.000513781 0.000263341 0.000141089 3 6 -0.000144436 -0.000307907 0.000429429 4 6 0.000584587 -0.000149402 -0.000018955 5 6 -0.000052782 -0.000052137 0.000017332 6 6 -0.000093209 -0.000250855 0.000038223 7 6 -0.000904894 -0.000472878 0.000115548 8 8 -0.000451935 0.000668981 0.000287441 9 6 -0.000297316 0.000454520 0.000081295 10 1 -0.000021532 -0.000137492 -0.000026037 11 6 -0.000076395 -0.000189815 -0.000143355 12 6 -0.000247372 -0.000223673 -0.000191043 13 6 0.000107936 0.000642461 -0.000258358 14 6 0.001001862 -0.000032253 -0.000386856 15 6 0.000374716 -0.000455286 0.000260865 16 6 0.000152414 0.000092483 -0.000143598 17 6 -0.000009083 -0.000282571 -0.000050666 18 6 0.000426250 -0.000492948 -0.000338463 19 1 0.000016497 -0.000025220 0.000120380 20 16 -0.000016448 0.000871277 -0.000096576 21 6 0.000024842 0.000260682 0.000831559 22 6 0.000327705 -0.000310522 -0.001157669 23 16 -0.001720837 0.000218367 0.000844159 24 6 -0.000465620 0.000123964 -0.000087224 25 6 -0.000000746 -0.000124047 0.000047812 26 1 -0.000024663 -0.000087542 0.000223821 27 1 -0.000063149 0.000084006 -0.000150808 28 1 -0.000081209 -0.000013833 0.000151040 29 1 0.000118144 -0.000038155 -0.000234048 30 1 0.000001539 -0.000134381 -0.000005390 31 1 -0.000031682 0.000025407 0.000121341 32 1 0.000063869 -0.000016935 -0.000006186 33 1 -0.000147703 0.000004866 0.000147048 34 1 0.000023055 -0.000049684 0.000146098 35 1 0.000117283 0.000148174 0.000070991 36 1 0.000091314 0.000197748 -0.000165077 37 1 0.000060232 -0.000119511 -0.000006099 38 1 0.000166078 -0.000013335 0.000005384 39 1 0.000321908 -0.000229306 -0.000080848 40 1 0.000023875 0.000074452 -0.000014249 41 1 0.000098065 -0.000092444 0.000138317 42 1 -0.000184018 -0.000112980 -0.000082417 43 1 0.000119101 0.000192478 0.000080968 44 1 -0.000108211 -0.000132140 -0.000426158 45 1 0.000216102 0.000161325 -0.000043403 46 1 -0.000143730 0.000189442 0.000080448 47 1 0.000169559 -0.000248161 0.000209169 48 1 0.000028127 0.000021934 0.000184656 49 1 -0.000009337 -0.000043302 0.000085325 50 1 0.000020913 -0.000017845 -0.000085706 51 1 0.000418213 0.000036391 0.000037255 52 1 0.000116738 0.000135753 0.000002358 53 1 0.000226026 -0.000007203 -0.000009934 ------------------------------------------------------------------- Cartesian Forces: Max 0.001720837 RMS 0.000311476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000886957 RMS 0.000244773 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 5 7 8 9 10 11 DE= -1.73D-04 DEPred=-8.03D-05 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 3.06D-01 DXNew= 2.3784D-01 9.1804D-01 Trust test= 2.15D+00 RLast= 3.06D-01 DXMaxT set to 2.38D-01 ITU= 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- -0.11912 0.00008 0.00236 0.00239 0.00302 Eigenvalues --- 0.00307 0.00439 0.00495 0.00651 0.00870 Eigenvalues --- 0.00932 0.01316 0.01551 0.01748 0.01871 Eigenvalues --- 0.02138 0.02213 0.02517 0.02890 0.03081 Eigenvalues --- 0.03345 0.03470 0.03733 0.03853 0.04102 Eigenvalues --- 0.04108 0.04194 0.04345 0.04448 0.04559 Eigenvalues --- 0.04641 0.04834 0.04857 0.05012 0.05120 Eigenvalues --- 0.05154 0.05211 0.05270 0.05390 0.05470 Eigenvalues --- 0.05549 0.05592 0.05610 0.05690 0.05720 Eigenvalues --- 0.05812 0.05898 0.06109 0.06176 0.06394 Eigenvalues --- 0.06655 0.07077 0.07135 0.07529 0.07634 Eigenvalues --- 0.07877 0.08076 0.08287 0.08313 0.08479 Eigenvalues --- 0.08531 0.08813 0.08887 0.09248 0.09518 Eigenvalues --- 0.09901 0.10244 0.10712 0.10758 0.10896 Eigenvalues --- 0.11063 0.11213 0.11340 0.11567 0.12270 Eigenvalues --- 0.12449 0.13539 0.14706 0.15633 0.15865 Eigenvalues --- 0.15919 0.15964 0.15996 0.15998 0.16000 Eigenvalues --- 0.16001 0.16084 0.16371 0.16877 0.17088 Eigenvalues --- 0.17619 0.19084 0.20031 0.20149 0.20636 Eigenvalues --- 0.20823 0.21170 0.21527 0.22587 0.23772 Eigenvalues --- 0.24214 0.24923 0.25031 0.25165 0.25298 Eigenvalues --- 0.25769 0.26351 0.26396 0.26792 0.27222 Eigenvalues --- 0.27329 0.27513 0.28095 0.28486 0.28611 Eigenvalues --- 0.29002 0.29472 0.30018 0.30138 0.30898 Eigenvalues --- 0.32122 0.33476 0.33562 0.33809 0.33835 Eigenvalues --- 0.33855 0.33861 0.33947 0.34009 0.34020 Eigenvalues --- 0.34026 0.34033 0.34069 0.34082 0.34099 Eigenvalues --- 0.34146 0.34159 0.34171 0.34181 0.34195 Eigenvalues --- 0.34243 0.34326 0.34346 0.34410 0.34528 Eigenvalues --- 0.34657 0.34861 0.34924 0.35037 0.35861 Eigenvalues --- 0.36190 0.54290 0.86001 Eigenvalue 2 is 7.52D-05 Eigenvector: D147 D146 D148 D144 D145 1 0.32221 0.32027 0.31468 -0.28008 -0.27727 D143 D179 D180 D181 D167 1 -0.26452 -0.24597 -0.24318 -0.23995 0.14068 Use linear search instead of GDIIS. RFO step: Lambda=-1.19189905D-01 EMin=-1.19116105D-01 I= 1 Eig= -1.19D-01 Dot1= -1.76D-03 I= 1 Stepn= -5.95D-01 RXN= 5.95D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 1.76D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 5.95D-01 in eigenvector direction(s). Step.Grad= 1.47D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.238) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.13345417 RMS(Int)= 0.00364186 Iteration 2 RMS(Cart)= 0.00818910 RMS(Int)= 0.00072163 Iteration 3 RMS(Cart)= 0.00002672 RMS(Int)= 0.00072150 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00072150 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94677 0.00018 0.00000 0.00503 0.00475 2.95152 R2 2.93018 0.00043 0.00000 0.01224 0.01245 2.94263 R3 2.06553 -0.00010 0.00000 -0.00028 -0.00028 2.06525 R4 2.06506 0.00005 0.00000 -0.00790 -0.00790 2.05716 R5 2.86893 0.00021 0.00000 0.01655 0.01620 2.88513 R6 2.06031 -0.00013 0.00000 -0.00740 -0.00740 2.05291 R7 2.07111 -0.00005 0.00000 -0.00910 -0.00910 2.06201 R8 2.97313 -0.00043 0.00000 0.00110 0.00043 2.97356 R9 2.97095 -0.00033 0.00000 0.02226 0.02213 2.99308 R10 2.07199 -0.00012 0.00000 -0.00693 -0.00693 2.06506 R11 2.88805 -0.00006 0.00000 -0.00378 -0.00348 2.88456 R12 2.53155 -0.00013 0.00000 -0.00263 -0.00313 2.52842 R13 2.92738 0.00038 0.00000 0.01028 0.01028 2.93766 R14 2.89740 0.00014 0.00000 0.02693 0.02693 2.92433 R15 2.92818 -0.00044 0.00000 0.00329 0.00378 2.93195 R16 2.06567 0.00010 0.00000 -0.00142 -0.00142 2.06426 R17 2.07173 0.00005 0.00000 0.00212 0.00212 2.07386 R18 2.31708 -0.00005 0.00000 0.00944 0.00944 2.32652 R19 2.95094 0.00056 0.00000 0.05055 0.05004 3.00098 R20 2.05316 0.00002 0.00000 0.00060 0.00060 2.05376 R21 2.82976 0.00018 0.00000 0.02453 0.02494 2.85469 R22 2.96500 0.00016 0.00000 0.00557 0.00586 2.97086 R23 2.06269 -0.00011 0.00000 0.00548 0.00548 2.06818 R24 2.06363 0.00005 0.00000 0.01680 0.01680 2.08044 R25 2.97878 -0.00020 0.00000 -0.04656 -0.04636 2.93242 R26 2.99356 -0.00027 0.00000 -0.09064 -0.09033 2.90323 R27 2.06576 0.00012 0.00000 0.00292 0.00292 2.06868 R28 2.93071 0.00010 0.00000 -0.00396 -0.00416 2.92655 R29 2.94751 0.00053 0.00000 0.02460 0.02460 2.97211 R30 2.94924 0.00004 0.00000 -0.04086 -0.04036 2.90888 R31 3.53762 -0.00075 0.00000 -0.04277 -0.04169 3.49593 R32 3.59891 0.00080 0.00000 0.02805 0.02891 3.62782 R33 2.89092 -0.00028 0.00000 -0.02721 -0.02738 2.86354 R34 2.06476 0.00012 0.00000 0.00241 0.00241 2.06717 R35 2.06248 0.00001 0.00000 0.00328 0.00328 2.06576 R36 2.91905 -0.00015 0.00000 -0.01366 -0.01358 2.90547 R37 2.06921 -0.00002 0.00000 -0.00250 -0.00250 2.06672 R38 2.07080 -0.00016 0.00000 0.01159 0.01159 2.08239 R39 2.05138 -0.00038 0.00000 -0.03674 -0.03674 2.01464 R40 2.07070 0.00005 0.00000 0.00054 0.00054 2.07124 R41 2.07068 0.00000 0.00000 0.00073 0.00073 2.07141 R42 2.05752 0.00004 0.00000 0.00233 0.00233 2.05985 R43 2.06249 -0.00004 0.00000 0.00135 0.00135 2.06384 R44 3.45519 -0.00011 0.00000 -0.00997 -0.01068 3.44451 R45 2.87486 0.00020 0.00000 0.03409 0.03331 2.90816 R46 2.06749 -0.00011 0.00000 -0.00658 -0.00658 2.06091 R47 2.06544 0.00014 0.00000 0.00833 0.00833 2.07377 R48 3.47227 0.00030 0.00000 0.02011 0.01949 3.49176 R49 2.06434 0.00007 0.00000 0.00549 0.00549 2.06982 R50 2.06788 -0.00007 0.00000 -0.00471 -0.00471 2.06317 R51 2.06302 -0.00017 0.00000 -0.00657 -0.00657 2.05646 R52 2.07017 0.00001 0.00000 -0.00047 -0.00047 2.06970 R53 2.06897 -0.00005 0.00000 -0.00409 -0.00409 2.06488 R54 2.05479 0.00031 0.00000 0.01964 0.01964 2.07443 R55 2.07127 -0.00017 0.00000 -0.01448 -0.01448 2.05680 R56 2.07018 0.00002 0.00000 0.00475 0.00475 2.07493 A1 1.82850 -0.00023 0.00000 -0.00610 -0.00605 1.82245 A2 1.93928 0.00006 0.00000 -0.00615 -0.00616 1.93312 A3 1.96752 0.00006 0.00000 0.01466 0.01429 1.98181 A4 1.92391 -0.00012 0.00000 -0.01991 -0.02023 1.90369 A5 1.95238 0.00025 0.00000 0.01259 0.01268 1.96505 A6 1.85399 -0.00002 0.00000 0.00394 0.00408 1.85807 A7 1.79669 0.00004 0.00000 0.01344 0.01307 1.80976 A8 1.97462 0.00000 0.00000 0.00479 0.00469 1.97931 A9 1.93590 0.00003 0.00000 -0.00949 -0.00922 1.92668 A10 1.98042 -0.00016 0.00000 -0.00982 -0.00988 1.97054 A11 1.92580 0.00017 0.00000 0.00756 0.00784 1.93364 A12 1.85231 -0.00006 0.00000 -0.00621 -0.00626 1.84604 A13 1.78728 0.00020 0.00000 -0.00187 -0.00176 1.78553 A14 1.97959 0.00054 0.00000 0.06199 0.06302 2.04261 A15 1.92718 -0.00011 0.00000 -0.02302 -0.02316 1.90402 A16 2.00252 -0.00062 0.00000 -0.01701 -0.01917 1.98335 A17 1.92854 0.00006 0.00000 0.00719 0.00746 1.93601 A18 1.84067 -0.00007 0.00000 -0.02704 -0.02649 1.81418 A19 1.85629 -0.00005 0.00000 -0.01662 -0.01629 1.84000 A20 2.20477 0.00005 0.00000 0.03834 0.03731 2.24208 A21 2.16308 0.00002 0.00000 -0.02162 -0.02099 2.14209 A22 1.66584 0.00008 0.00000 0.01715 0.01685 1.68268 A23 1.92446 0.00029 0.00000 0.01665 0.01775 1.94222 A24 2.00521 -0.00059 0.00000 -0.06180 -0.06176 1.94345 A25 1.96547 -0.00023 0.00000 -0.03781 -0.03812 1.92734 A26 2.03748 0.00023 0.00000 0.02719 0.02792 2.06540 A27 1.86234 0.00019 0.00000 0.03280 0.03266 1.89500 A28 2.14276 -0.00004 0.00000 0.00850 0.00698 2.14975 A29 1.87533 -0.00042 0.00000 -0.03688 -0.03607 1.83926 A30 1.87455 0.00043 0.00000 0.01459 0.01417 1.88872 A31 1.79459 0.00019 0.00000 -0.00815 -0.00871 1.78589 A32 1.89243 -0.00018 0.00000 0.01298 0.01372 1.90615 A33 1.86744 0.00000 0.00000 0.00691 0.00697 1.87441 A34 2.06268 -0.00071 0.00000 -0.05944 -0.06086 2.00182 A35 2.16705 -0.00021 0.00000 0.02687 0.02721 2.19426 A36 2.03032 0.00089 0.00000 0.04511 0.04446 2.07478 A37 2.06216 0.00007 0.00000 -0.02370 -0.02371 2.03845 A38 2.20626 0.00018 0.00000 0.05759 0.05703 2.26329 A39 2.00524 -0.00025 0.00000 -0.03853 -0.03842 1.96682 A40 1.95363 -0.00050 0.00000 -0.02766 -0.02800 1.92563 A41 1.93871 -0.00002 0.00000 0.02887 0.02937 1.96807 A42 1.91769 0.00019 0.00000 0.00581 0.00495 1.92264 A43 1.93072 0.00045 0.00000 0.00798 0.00797 1.93868 A44 1.86375 -0.00006 0.00000 -0.01503 -0.01478 1.84897 A45 1.85523 -0.00004 0.00000 -0.00026 -0.00041 1.85481 A46 1.97814 0.00037 0.00000 0.08473 0.08395 2.06209 A47 1.95900 0.00043 0.00000 -0.04392 -0.04201 1.91700 A48 1.84796 -0.00035 0.00000 0.01006 0.00875 1.85671 A49 1.94028 -0.00062 0.00000 -0.04656 -0.04639 1.89388 A50 1.85079 0.00000 0.00000 -0.01060 -0.01164 1.83915 A51 1.87905 0.00016 0.00000 0.00798 0.00766 1.88671 A52 1.91005 -0.00040 0.00000 -0.03296 -0.03179 1.87826 A53 2.01326 0.00016 0.00000 0.02288 0.02203 2.03529 A54 1.75077 0.00047 0.00000 0.05943 0.05856 1.80933 A55 1.94095 0.00044 0.00000 0.01628 0.01581 1.95676 A56 1.93904 -0.00023 0.00000 -0.06688 -0.06671 1.87233 A57 1.90154 -0.00047 0.00000 -0.00026 -0.00128 1.90026 A58 1.95535 0.00045 0.00000 0.07001 0.07061 2.02596 A59 1.89804 -0.00014 0.00000 -0.05012 -0.04859 1.84945 A60 1.96824 -0.00061 0.00000 -0.08374 -0.08514 1.88310 A61 1.93417 -0.00062 0.00000 -0.05447 -0.05470 1.87947 A62 1.87005 0.00041 0.00000 0.03116 0.03337 1.90342 A63 1.83459 0.00048 0.00000 0.08690 0.08626 1.92085 A64 1.96098 0.00011 0.00000 -0.03406 -0.03410 1.92688 A65 1.90863 -0.00009 0.00000 0.00846 0.00832 1.91695 A66 1.90439 0.00022 0.00000 0.02195 0.02175 1.92614 A67 1.89992 -0.00010 0.00000 -0.00443 -0.00473 1.89519 A68 1.93285 -0.00018 0.00000 0.00898 0.00945 1.94230 A69 1.85388 0.00003 0.00000 0.00102 0.00087 1.85475 A70 1.95645 -0.00032 0.00000 -0.02453 -0.02496 1.93149 A71 1.90941 -0.00004 0.00000 -0.01990 -0.01941 1.89000 A72 1.90847 0.00014 0.00000 0.01724 0.01707 1.92554 A73 1.91033 0.00020 0.00000 0.01732 0.01680 1.92713 A74 1.93044 0.00007 0.00000 -0.00163 -0.00125 1.92919 A75 1.84538 -0.00004 0.00000 0.01348 0.01343 1.85882 A76 1.98189 0.00005 0.00000 -0.00021 -0.00077 1.98112 A77 1.93612 0.00002 0.00000 -0.00971 -0.00929 1.92683 A78 1.89139 0.00002 0.00000 0.01309 0.01292 1.90431 A79 1.89680 0.00007 0.00000 -0.00557 -0.00573 1.89107 A80 1.90434 -0.00013 0.00000 0.00454 0.00491 1.90925 A81 1.84837 -0.00004 0.00000 -0.00196 -0.00198 1.84639 A82 1.91193 0.00025 0.00000 0.01318 0.01324 1.92517 A83 1.96253 -0.00031 0.00000 -0.02858 -0.02858 1.93395 A84 1.93169 0.00013 0.00000 0.00334 0.00325 1.93494 A85 1.86701 0.00008 0.00000 0.02221 0.02236 1.88937 A86 1.88591 -0.00023 0.00000 -0.00930 -0.00932 1.87659 A87 1.90218 0.00008 0.00000 0.00024 0.00009 1.90228 A88 1.68154 -0.00026 0.00000 -0.06303 -0.06468 1.61685 A89 1.86265 0.00022 0.00000 0.03337 0.03342 1.89607 A90 1.86884 0.00013 0.00000 0.02266 0.02368 1.89253 A91 1.93034 -0.00020 0.00000 -0.03455 -0.03570 1.89464 A92 1.95019 -0.00021 0.00000 -0.01515 -0.01561 1.93458 A93 1.94545 0.00014 0.00000 0.00663 0.00679 1.95224 A94 1.90472 -0.00007 0.00000 -0.01224 -0.01220 1.89252 A95 1.89217 0.00015 0.00000 0.03439 0.03289 1.92507 A96 1.93460 -0.00014 0.00000 -0.02214 -0.02057 1.91403 A97 1.94843 0.00004 0.00000 0.00744 0.00601 1.95444 A98 1.91880 -0.00016 0.00000 -0.03328 -0.03375 1.88505 A99 1.86325 0.00013 0.00000 0.01665 0.01752 1.88078 A100 1.90518 0.00000 0.00000 -0.00227 -0.00232 1.90286 A101 1.73180 -0.00057 0.00000 -0.07527 -0.07573 1.65607 A102 1.99182 0.00011 0.00000 -0.00634 -0.00637 1.98545 A103 1.92090 -0.00006 0.00000 -0.00595 -0.00597 1.91493 A104 1.91340 -0.00003 0.00000 -0.00970 -0.00973 1.90367 A105 1.87833 -0.00001 0.00000 0.00666 0.00665 1.88498 A106 1.87417 -0.00003 0.00000 0.01018 0.01016 1.88433 A107 1.88156 0.00002 0.00000 0.00648 0.00645 1.88800 A108 1.97787 -0.00012 0.00000 0.00225 0.00207 1.97994 A109 1.92034 0.00014 0.00000 0.01672 0.01667 1.93701 A110 1.91157 -0.00003 0.00000 -0.01979 -0.01982 1.89175 A111 1.88928 0.00010 0.00000 0.00958 0.00941 1.89869 A112 1.88765 -0.00011 0.00000 -0.01343 -0.01360 1.87405 A113 1.87399 0.00002 0.00000 0.00466 0.00477 1.87876 D1 0.02926 -0.00029 0.00000 -0.00655 -0.00684 0.02242 D2 -2.11504 -0.00012 0.00000 -0.00605 -0.00607 -2.12111 D3 2.08897 -0.00005 0.00000 0.00533 0.00523 2.09420 D4 -2.04805 -0.00004 0.00000 0.02390 0.02361 -2.02444 D5 2.09083 0.00013 0.00000 0.02439 0.02438 2.11521 D6 0.01166 0.00019 0.00000 0.03577 0.03568 0.04734 D7 2.15625 -0.00010 0.00000 0.01323 0.01301 2.16925 D8 0.01194 0.00008 0.00000 0.01373 0.01378 0.02572 D9 -2.06723 0.00014 0.00000 0.02511 0.02508 -2.04215 D10 -0.56534 0.00022 0.00000 0.01149 0.01150 -0.55384 D11 1.60248 -0.00010 0.00000 0.02413 0.02341 1.62589 D12 -2.61915 0.00009 0.00000 0.01439 0.01391 -2.60524 D13 1.52230 0.00010 0.00000 -0.00949 -0.00910 1.51320 D14 -2.59307 -0.00022 0.00000 0.00315 0.00281 -2.59026 D15 -0.53151 -0.00003 0.00000 -0.00659 -0.00668 -0.53820 D16 -2.70220 0.00015 0.00000 -0.00957 -0.00933 -2.71154 D17 -0.53438 -0.00017 0.00000 0.00307 0.00258 -0.53181 D18 1.52717 0.00002 0.00000 -0.00667 -0.00692 1.52026 D19 0.54458 0.00014 0.00000 -0.00219 -0.00181 0.54276 D20 -2.24282 0.00008 0.00000 0.00447 0.00507 -2.23775 D21 2.68500 0.00008 0.00000 0.00716 0.00708 2.69208 D22 -0.10239 0.00001 0.00000 0.01382 0.01396 -0.08844 D23 -1.52222 0.00001 0.00000 -0.00198 -0.00200 -1.52422 D24 1.97357 -0.00006 0.00000 0.00468 0.00488 1.97845 D25 0.85628 -0.00004 0.00000 -0.00011 -0.00025 0.85603 D26 -1.17784 0.00009 0.00000 0.02893 0.02885 -1.14899 D27 3.00046 0.00004 0.00000 0.01690 0.01689 3.01734 D28 -1.29621 -0.00049 0.00000 -0.06592 -0.06612 -1.36233 D29 2.95285 -0.00036 0.00000 -0.03688 -0.03702 2.91584 D30 0.84796 -0.00041 0.00000 -0.04891 -0.04898 0.79899 D31 2.90912 -0.00003 0.00000 -0.02454 -0.02468 2.88443 D32 0.87500 0.00010 0.00000 0.00451 0.00442 0.87942 D33 -1.22989 0.00005 0.00000 -0.00752 -0.00754 -1.23743 D34 -1.45056 0.00001 0.00000 -0.05501 -0.05595 -1.50650 D35 2.76231 0.00017 0.00000 -0.01637 -0.01680 2.74550 D36 0.75847 0.00016 0.00000 -0.01344 -0.01388 0.74459 D37 0.59521 0.00022 0.00000 -0.02386 -0.02518 0.57003 D38 -1.47511 0.00038 0.00000 0.01477 0.01396 -1.46115 D39 2.80424 0.00037 0.00000 0.01770 0.01689 2.82113 D40 2.72161 -0.00013 0.00000 -0.04451 -0.04517 2.67644 D41 0.65129 0.00003 0.00000 -0.00588 -0.00603 0.64526 D42 -1.35254 0.00002 0.00000 -0.00295 -0.00310 -1.35565 D43 -0.87115 -0.00006 0.00000 0.00505 0.00464 -0.86651 D44 1.12934 0.00024 0.00000 0.02116 0.02120 1.15054 D45 -2.99049 0.00049 0.00000 0.05641 0.05610 -2.93439 D46 1.92692 0.00002 0.00000 0.01389 0.01308 1.94000 D47 -2.35578 0.00031 0.00000 0.03001 0.02964 -2.32614 D48 -0.19242 0.00057 0.00000 0.06526 0.06454 -0.12788 D49 3.01844 0.00024 0.00000 0.04879 0.04827 3.06671 D50 0.03289 0.00025 0.00000 0.09056 0.09042 0.12331 D51 0.28958 0.00017 0.00000 0.05245 0.05235 0.34193 D52 -2.69596 0.00018 0.00000 0.09422 0.09449 -2.60147 D53 1.03041 0.00015 0.00000 0.00315 0.00277 1.03318 D54 -1.08327 0.00012 0.00000 0.00334 0.00296 -1.08031 D55 3.13319 0.00015 0.00000 0.00489 0.00450 3.13769 D56 -0.80689 0.00001 0.00000 -0.00738 -0.00718 -0.81407 D57 -2.92057 -0.00002 0.00000 -0.00719 -0.00698 -2.92755 D58 1.29589 0.00001 0.00000 -0.00564 -0.00544 1.29045 D59 -3.06422 -0.00027 0.00000 -0.04104 -0.04086 -3.10508 D60 1.10528 -0.00030 0.00000 -0.04086 -0.04067 1.06462 D61 -0.96144 -0.00027 0.00000 -0.03930 -0.03912 -1.00057 D62 -0.92928 0.00022 0.00000 0.01644 0.01690 -0.91238 D63 -3.04705 0.00006 0.00000 -0.00961 -0.00924 -3.05629 D64 1.18008 -0.00003 0.00000 -0.01336 -0.01283 1.16725 D65 1.00004 0.00007 0.00000 0.01356 0.01278 1.01282 D66 -1.11773 -0.00009 0.00000 -0.01250 -0.01335 -1.13108 D67 3.10940 -0.00018 0.00000 -0.01624 -0.01694 3.09246 D68 -3.06798 0.00009 0.00000 0.01109 0.01142 -3.05656 D69 1.09744 -0.00006 0.00000 -0.01497 -0.01472 1.08272 D70 -0.95862 -0.00015 0.00000 -0.01871 -0.01831 -0.97693 D71 -1.70920 0.00070 0.00000 0.09694 0.09549 -1.61370 D72 1.67075 0.00074 0.00000 0.02807 0.02814 1.69889 D73 0.39940 0.00026 0.00000 0.04527 0.04378 0.44319 D74 -2.50384 0.00030 0.00000 -0.02360 -0.02356 -2.52740 D75 2.37282 0.00028 0.00000 0.05435 0.05292 2.42574 D76 -0.53042 0.00032 0.00000 -0.01452 -0.01443 -0.54485 D77 -2.40919 -0.00024 0.00000 0.07307 0.07363 -2.33556 D78 -0.20523 0.00014 0.00000 0.08522 0.08507 -0.12016 D79 1.83396 -0.00006 0.00000 0.13209 0.13366 1.96762 D80 0.96674 0.00000 0.00000 0.01833 0.01679 0.98352 D81 -3.11249 0.00037 0.00000 0.03049 0.02822 -3.08427 D82 -1.07329 0.00017 0.00000 0.07736 0.07681 -0.99648 D83 1.85317 0.00028 0.00000 -0.02089 -0.02150 1.83167 D84 -0.31460 0.00007 0.00000 -0.03248 -0.03274 -0.34733 D85 -2.36241 0.00001 0.00000 -0.05327 -0.05381 -2.41622 D86 -1.13678 0.00027 0.00000 0.01889 0.01853 -1.11825 D87 2.97864 0.00005 0.00000 0.00729 0.00730 2.98593 D88 0.93082 0.00000 0.00000 -0.01350 -0.01377 0.91704 D89 -0.89489 0.00000 0.00000 -0.05319 -0.05449 -0.94938 D90 -3.11093 0.00019 0.00000 -0.02291 -0.02284 -3.13377 D91 1.12669 -0.00002 0.00000 -0.01532 -0.01517 1.11152 D92 1.27734 -0.00004 0.00000 -0.02987 -0.03103 1.24631 D93 -0.93870 0.00014 0.00000 0.00042 0.00063 -0.93808 D94 -2.98427 -0.00007 0.00000 0.00800 0.00830 -2.97597 D95 -2.99424 0.00010 0.00000 -0.03449 -0.03576 -3.03000 D96 1.07290 0.00029 0.00000 -0.00420 -0.00411 1.06879 D97 -0.97266 0.00008 0.00000 0.00338 0.00356 -0.96910 D98 1.08093 -0.00034 0.00000 0.03066 0.02978 1.11071 D99 -1.16368 -0.00057 0.00000 0.01382 0.01382 -1.14985 D100 2.99823 -0.00011 0.00000 0.04919 0.04979 3.04803 D101 -2.97642 0.00002 0.00000 0.00108 -0.00040 -2.97681 D102 1.06217 -0.00021 0.00000 -0.01576 -0.01636 1.04581 D103 -1.05911 0.00025 0.00000 0.01961 0.01961 -1.03950 D104 -0.93898 -0.00011 0.00000 -0.01963 -0.02048 -0.95945 D105 3.09961 -0.00033 0.00000 -0.03647 -0.03644 3.06317 D106 0.97833 0.00012 0.00000 -0.00110 -0.00047 0.97786 D107 1.69162 0.00048 0.00000 0.02779 0.02850 1.72012 D108 -2.44760 -0.00010 0.00000 -0.02980 -0.03048 -2.47808 D109 -0.41995 0.00006 0.00000 -0.00349 -0.00120 -0.42115 D110 -0.54458 0.00015 0.00000 -0.01272 -0.01324 -0.55782 D111 1.59938 -0.00043 0.00000 -0.07031 -0.07222 1.52716 D112 -2.65615 -0.00028 0.00000 -0.04401 -0.04294 -2.69909 D113 -2.56466 0.00039 0.00000 0.02051 0.02058 -2.54407 D114 -0.42069 -0.00019 0.00000 -0.03709 -0.03840 -0.45909 D115 1.60696 -0.00004 0.00000 -0.01078 -0.00912 1.59784 D116 -2.67249 -0.00004 0.00000 0.03587 0.03590 -2.63658 D117 -0.53031 0.00010 0.00000 0.02097 0.02085 -0.50946 D118 1.49180 0.00008 0.00000 0.02089 0.02079 1.51259 D119 -0.48438 -0.00009 0.00000 0.02316 0.02386 -0.46052 D120 1.65779 0.00005 0.00000 0.00826 0.00881 1.66660 D121 -2.60328 0.00003 0.00000 0.00817 0.00875 -2.59453 D122 1.65863 -0.00041 0.00000 -0.05047 -0.05029 1.60834 D123 -2.48238 -0.00027 0.00000 -0.06537 -0.06534 -2.54772 D124 -0.46027 -0.00029 0.00000 -0.06546 -0.06540 -0.52567 D125 -0.94546 -0.00019 0.00000 -0.03086 -0.03150 -0.97696 D126 -3.01895 -0.00025 0.00000 -0.04942 -0.04994 -3.06889 D127 1.13228 -0.00023 0.00000 -0.03199 -0.03261 1.09967 D128 -2.96379 0.00011 0.00000 0.00195 0.00255 -2.96124 D129 1.24590 0.00004 0.00000 -0.01661 -0.01588 1.23001 D130 -0.88605 0.00007 0.00000 0.00083 0.00144 -0.88461 D131 1.17524 0.00003 0.00000 0.02565 0.02555 1.20079 D132 -0.89826 -0.00003 0.00000 0.00710 0.00712 -0.89114 D133 -3.03021 -0.00001 0.00000 0.02453 0.02444 -3.00576 D134 -0.48916 -0.00001 0.00000 0.01175 0.01133 -0.47782 D135 1.62252 -0.00012 0.00000 -0.01038 -0.01096 1.61157 D136 -2.63975 -0.00001 0.00000 0.00778 0.00739 -2.63237 D137 -2.61252 0.00029 0.00000 0.06604 0.06609 -2.54642 D138 -0.50084 0.00018 0.00000 0.04391 0.04381 -0.45703 D139 1.52007 0.00029 0.00000 0.06206 0.06215 1.58222 D140 1.67824 -0.00019 0.00000 -0.02650 -0.02550 1.65274 D141 -2.49327 -0.00031 0.00000 -0.04863 -0.04779 -2.54105 D142 -0.47236 -0.00019 0.00000 -0.03048 -0.02944 -0.50180 D143 2.62108 -0.00013 0.00000 -0.01901 -0.02034 2.60074 D144 -1.50544 -0.00006 0.00000 -0.00111 0.00170 -1.50374 D145 0.50919 0.00039 0.00000 0.05703 0.05996 0.56915 D146 -2.17194 -0.00033 0.00000 -0.03408 -0.03264 -2.20459 D147 1.95174 -0.00080 0.00000 -0.09026 -0.08778 1.86395 D148 -0.10678 -0.00052 0.00000 -0.08520 -0.08740 -0.19419 D149 1.08950 -0.00016 0.00000 0.00040 0.00061 1.09010 D150 -3.07128 -0.00014 0.00000 -0.00772 -0.00728 -3.07856 D151 -1.05783 -0.00013 0.00000 0.00695 0.00729 -1.05054 D152 -1.02718 -0.00005 0.00000 0.01490 0.01481 -1.01237 D153 1.09523 -0.00003 0.00000 0.00678 0.00692 1.10216 D154 3.10868 -0.00002 0.00000 0.02145 0.02150 3.13017 D155 -3.05913 0.00007 0.00000 0.01118 0.01119 -3.04794 D156 -0.93672 0.00009 0.00000 0.00306 0.00331 -0.93341 D157 1.07672 0.00010 0.00000 0.01772 0.01788 1.09460 D158 -0.55739 -0.00001 0.00000 -0.04552 -0.04510 -0.60250 D159 -2.72108 -0.00013 0.00000 -0.02858 -0.02832 -2.74940 D160 1.55426 -0.00005 0.00000 -0.02568 -0.02548 1.52878 D161 -2.67928 0.00011 0.00000 -0.01603 -0.01562 -2.69490 D162 1.44022 -0.00001 0.00000 0.00090 0.00116 1.44138 D163 -0.56763 0.00007 0.00000 0.00381 0.00401 -0.56362 D164 1.57749 -0.00001 0.00000 -0.04172 -0.04146 1.53602 D165 -0.58620 -0.00012 0.00000 -0.02478 -0.02468 -0.61088 D166 -2.59405 -0.00005 0.00000 -0.02187 -0.02184 -2.61588 D167 -0.85074 -0.00009 0.00000 0.01005 0.01047 -0.84026 D168 -2.94149 -0.00003 0.00000 -0.00162 -0.00269 -2.94418 D169 1.26824 0.00009 0.00000 0.01884 0.01807 1.28631 D170 0.85203 -0.00011 0.00000 -0.02736 -0.02965 0.82238 D171 -1.25552 0.00008 0.00000 0.00524 0.00398 -1.25154 D172 2.89965 0.00016 0.00000 0.01857 0.01717 2.91682 D173 2.88946 0.00006 0.00000 0.01171 0.01063 2.90009 D174 0.78190 0.00025 0.00000 0.04431 0.04426 0.82616 D175 -1.34611 0.00033 0.00000 0.05763 0.05745 -1.28866 D176 -1.25733 -0.00008 0.00000 -0.01024 -0.01133 -1.26866 D177 2.91830 0.00011 0.00000 0.02235 0.02230 2.94060 D178 0.79029 0.00019 0.00000 0.03568 0.03548 0.82577 D179 -0.44650 0.00050 0.00000 0.08691 0.08478 -0.36171 D180 1.67082 0.00033 0.00000 0.06102 0.05899 1.72981 D181 -2.54794 0.00031 0.00000 0.05000 0.04792 -2.50002 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000245 0.000300 YES Maximum Displacement 0.537138 0.001800 NO RMS Displacement 0.135427 0.001200 NO Predicted change in Energy=-2.281801D-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 3.534891 -0.206299 1.750294 2 6 0 2.677822 -1.454948 1.368491 3 6 0 3.660951 0.598059 0.422928 4 6 0 2.421988 -1.274454 -0.125804 5 6 0 3.648843 -0.541489 -0.662113 6 6 0 2.586767 1.732857 0.164077 7 6 0 1.208808 1.462810 -0.495867 8 8 0 1.185806 1.611164 -1.717819 9 6 0 1.255539 -1.307672 -0.780397 10 1 0 1.283714 -1.083211 -1.843397 11 6 0 -0.152413 -1.387717 -0.238829 12 6 0 -0.862651 0.009984 -0.355116 13 6 0 -0.161503 1.242188 0.275799 14 6 0 -2.288843 -0.081455 0.208711 15 6 0 -2.479103 0.417878 1.652303 16 6 0 -1.190049 0.272994 2.435592 17 6 0 -0.080034 1.139905 1.818932 18 6 0 -1.011197 2.509408 -0.106024 19 1 0 -0.933368 0.232328 -1.424662 20 16 0 -3.339794 0.969676 -0.892654 21 6 0 -4.809734 -0.075210 -0.628194 22 6 0 -4.407712 -1.547914 -0.822709 23 16 0 -2.849548 -1.914311 0.100382 24 6 0 4.911179 -1.441668 -0.549017 25 6 0 3.587435 0.043881 -2.093297 26 1 0 4.531913 -0.507383 2.081486 27 1 0 3.106834 0.384525 2.558223 28 1 0 1.762276 -1.543084 1.946562 29 1 0 3.237413 -2.372420 1.557566 30 1 0 4.614462 1.131880 0.417647 31 1 0 3.054921 2.418481 -0.545849 32 1 0 2.436580 2.283328 1.101519 33 1 0 -0.190331 -1.764271 0.788086 34 1 0 -0.753056 -2.083388 -0.844875 35 1 0 -2.765957 1.473474 1.645116 36 1 0 -3.299550 -0.119149 2.135472 37 1 0 -1.380625 0.575576 3.469136 38 1 0 -0.880354 -0.783957 2.470911 39 1 0 0.862412 0.739440 2.115564 40 1 0 -0.124392 2.147444 2.248153 41 1 0 -0.467703 3.424700 0.155469 42 1 0 -1.962088 2.512939 0.426841 43 1 0 -1.205677 2.538058 -1.180326 44 1 0 -5.574507 0.216696 -1.348813 45 1 0 -5.194880 0.113114 0.381986 46 1 0 -4.225772 -1.743123 -1.885009 47 1 0 -5.177544 -2.232777 -0.461729 48 1 0 5.017754 -1.927746 0.418772 49 1 0 5.809996 -0.841754 -0.727284 50 1 0 4.864002 -2.220518 -1.313954 51 1 0 2.769677 0.762039 -2.236669 52 1 0 3.492798 -0.747619 -2.834382 53 1 0 4.528182 0.574387 -2.291217 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4806411 0.1528515 0.1465999 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 2540.0142257850 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 = 2539.9346231570 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= 1.45D-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= 0.999958 0.000416 0.001026 -0.009146 Ang= 1.06 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.20D-15 for 2919 1149. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2911. Iteration 1 A^-1*A deviation from orthogonality is 2.02D-15 for 2103 1620. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.84223015 A.U. after 12 cycles NFock= 12 Conv=0.47D-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 0.002027100 -0.007242692 0.004704100 2 6 0.006134354 -0.004965659 0.000873105 3 6 -0.001932751 -0.001383785 -0.002437839 4 6 0.006057565 0.003971657 -0.002176987 5 6 -0.000502296 0.002191579 0.006430941 6 6 -0.001810774 0.002350661 -0.008958976 7 6 0.001502448 0.005100696 0.003053396 8 8 0.011032783 -0.014570379 -0.017942851 9 6 0.002986792 -0.005621875 -0.003500036 10 1 0.001749597 0.000384315 0.001083069 11 6 -0.005286186 0.014462811 0.011530958 12 6 -0.010583963 0.006445632 -0.001911729 13 6 0.002433613 0.006499960 0.016181662 14 6 -0.002562801 -0.012567750 0.002582274 15 6 -0.003264615 0.001223200 -0.006562403 16 6 -0.001963989 0.003004750 -0.005705874 17 6 0.004819071 -0.003155103 0.003469710 18 6 -0.001428465 0.013530871 0.003543084 19 1 -0.003452509 0.000588764 -0.001256295 20 16 -0.010833815 -0.025847450 -0.002745836 21 6 -0.004015335 -0.003708686 -0.005920823 22 6 0.003943968 -0.000759033 0.001752844 23 16 0.020892658 -0.019079939 -0.003899498 24 6 0.007064277 -0.000552193 0.006076008 25 6 0.000422577 0.004239132 -0.003135465 26 1 0.000359330 0.000267120 -0.000246196 27 1 0.002737076 -0.001806546 -0.002572357 28 1 0.003400291 -0.002918081 -0.002987854 29 1 -0.003159782 -0.000420311 0.000012118 30 1 -0.000865548 0.001683571 0.002472950 31 1 0.002141030 0.000263266 -0.001244837 32 1 -0.001319782 0.000176776 -0.000531088 33 1 -0.000111514 0.002948652 0.001872004 34 1 0.002872731 0.009931722 0.001976473 35 1 -0.001584041 -0.000519907 -0.002531869 36 1 -0.001018604 -0.000126101 0.001449656 37 1 -0.000935100 0.003703507 -0.000429364 38 1 0.004458024 -0.000802589 0.000141028 39 1 -0.011696740 0.015819318 0.000004482 40 1 0.000273798 -0.000759665 0.001210016 41 1 -0.000758415 0.000691805 -0.001268765 42 1 0.003145363 0.006032018 0.005351738 43 1 0.000174207 0.002202775 0.000531124 44 1 0.000532977 -0.002054974 0.000769116 45 1 -0.002956380 -0.001683868 0.001129483 46 1 0.000445508 -0.000422039 -0.001884104 47 1 0.001226854 -0.001604360 -0.000785641 48 1 -0.000865683 0.000806507 -0.000831414 49 1 -0.001169512 0.000728309 0.000256357 50 1 -0.001191611 -0.000213711 0.000489635 51 1 -0.011410724 0.005865503 0.001027866 52 1 -0.004557711 -0.001905500 0.001775596 53 1 -0.001595346 -0.000422680 -0.000282689 ------------------------------------------------------------------- Cartesian Forces: Max 0.025847450 RMS 0.005727765 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052547123 RMS 0.007582796 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 9 10 12 11 ITU= 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.96837. Iteration 1 RMS(Cart)= 0.13059454 RMS(Int)= 0.00347411 Iteration 2 RMS(Cart)= 0.00753097 RMS(Int)= 0.00002453 Iteration 3 RMS(Cart)= 0.00001800 RMS(Int)= 0.00002206 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95152 -0.00592 -0.00460 0.00000 -0.00459 2.94693 R2 2.94263 -0.00407 -0.01206 0.00000 -0.01206 2.93056 R3 2.06525 0.00006 0.00028 0.00000 0.00028 2.06552 R4 2.05716 0.00359 0.00765 0.00000 0.00765 2.06481 R5 2.88513 -0.00629 -0.01569 0.00000 -0.01568 2.86945 R6 2.05291 0.00489 0.00717 0.00000 0.00717 2.06007 R7 2.06201 0.00277 0.00882 0.00000 0.00882 2.07082 R8 2.97356 0.00170 -0.00041 0.00000 -0.00039 2.97317 R9 2.99308 -0.00498 -0.02143 0.00000 -0.02143 2.97165 R10 2.06506 0.00241 0.00671 0.00000 0.00671 2.07177 R11 2.88456 0.00505 0.00337 0.00000 0.00336 2.88793 R12 2.52842 -0.00278 0.00303 0.00000 0.00305 2.53147 R13 2.93766 -0.00218 -0.00995 0.00000 -0.00995 2.92771 R14 2.92433 -0.00687 -0.02607 0.00000 -0.02607 2.89825 R15 2.93195 0.00401 -0.00366 0.00000 -0.00367 2.92828 R16 2.06426 -0.00032 0.00137 0.00000 0.00137 2.06563 R17 2.07386 -0.00043 -0.00206 0.00000 -0.00206 2.07180 R18 2.32652 -0.01110 -0.00914 0.00000 -0.00914 2.31738 R19 3.00098 -0.02112 -0.04846 0.00000 -0.04844 2.95254 R20 2.05376 0.00095 -0.00058 0.00000 -0.00058 2.05318 R21 2.85469 -0.00616 -0.02415 0.00000 -0.02416 2.83053 R22 2.97086 0.00444 -0.00567 0.00000 -0.00568 2.96518 R23 2.06818 -0.00094 -0.00531 0.00000 -0.00531 2.06287 R24 2.08044 -0.00965 -0.01627 0.00000 -0.01627 2.06416 R25 2.93242 0.02876 0.04490 0.00000 0.04489 2.97731 R26 2.90323 0.05255 0.08747 0.00000 0.08746 2.99069 R27 2.06868 -0.00157 -0.00283 0.00000 -0.00283 2.06585 R28 2.92655 -0.00183 0.00402 0.00000 0.00403 2.93058 R29 2.97211 -0.00584 -0.02382 0.00000 -0.02382 2.94828 R30 2.90888 0.01394 0.03908 0.00000 0.03907 2.94795 R31 3.49593 0.01572 0.04037 0.00000 0.04034 3.53627 R32 3.62782 0.00179 -0.02800 0.00000 -0.02803 3.59980 R33 2.86354 0.01223 0.02651 0.00000 0.02652 2.89006 R34 2.06717 -0.00200 -0.00234 0.00000 -0.00234 2.06483 R35 2.06576 -0.00091 -0.00318 0.00000 -0.00318 2.06258 R36 2.90547 0.00601 0.01315 0.00000 0.01315 2.91862 R37 2.06672 0.00102 0.00242 0.00000 0.00242 2.06913 R38 2.08239 -0.00443 -0.01123 0.00000 -0.01123 2.07117 R39 2.01464 0.01966 0.03558 0.00000 0.03558 2.05022 R40 2.07124 -0.00014 -0.00052 0.00000 -0.00052 2.07072 R41 2.07141 -0.00023 -0.00070 0.00000 -0.00070 2.07070 R42 2.05985 -0.00628 -0.00226 0.00000 -0.00226 2.05759 R43 2.06384 -0.00081 -0.00131 0.00000 -0.00131 2.06253 R44 3.44451 0.00459 0.01034 0.00000 0.01036 3.45488 R45 2.90816 -0.01225 -0.03225 0.00000 -0.03223 2.87593 R46 2.06091 0.00223 0.00637 0.00000 0.00637 2.06728 R47 2.07377 -0.00244 -0.00806 0.00000 -0.00806 2.06571 R48 3.49176 -0.00069 -0.01887 0.00000 -0.01885 3.47291 R49 2.06982 -0.00169 -0.00531 0.00000 -0.00531 2.06451 R50 2.06317 0.00118 0.00456 0.00000 0.00456 2.06773 R51 2.05646 0.00128 0.00636 0.00000 0.00636 2.06282 R52 2.06970 0.00045 0.00045 0.00000 0.00045 2.07016 R53 2.06488 0.00122 0.00396 0.00000 0.00396 2.06884 R54 2.07443 -0.01269 -0.01902 0.00000 -0.01902 2.05541 R55 2.05680 0.00514 0.01402 0.00000 0.01402 2.07082 R56 2.07493 -0.00074 -0.00460 0.00000 -0.00460 2.07033 A1 1.82245 0.00042 0.00586 0.00000 0.00585 1.82830 A2 1.93312 0.00038 0.00597 0.00000 0.00597 1.93909 A3 1.98181 -0.00119 -0.01384 0.00000 -0.01383 1.96798 A4 1.90369 0.00091 0.01959 0.00000 0.01960 1.92328 A5 1.96505 -0.00088 -0.01228 0.00000 -0.01228 1.95278 A6 1.85807 0.00042 -0.00395 0.00000 -0.00395 1.85412 A7 1.80976 -0.00316 -0.01266 0.00000 -0.01265 1.79711 A8 1.97931 0.00070 -0.00454 0.00000 -0.00454 1.97477 A9 1.92668 0.00143 0.00893 0.00000 0.00892 1.93560 A10 1.97054 0.00146 0.00956 0.00000 0.00957 1.98011 A11 1.93364 -0.00050 -0.00759 0.00000 -0.00760 1.92604 A12 1.84604 0.00010 0.00606 0.00000 0.00607 1.85211 A13 1.78553 0.00526 0.00170 0.00000 0.00170 1.78722 A14 2.04261 -0.02390 -0.06103 0.00000 -0.06106 1.98155 A15 1.90402 0.00500 0.02243 0.00000 0.02243 1.92645 A16 1.98335 0.01416 0.01856 0.00000 0.01863 2.00198 A17 1.93601 -0.00683 -0.00723 0.00000 -0.00724 1.92877 A18 1.81418 0.00580 0.02565 0.00000 0.02564 1.83981 A19 1.84000 0.00855 0.01577 0.00000 0.01576 1.85576 A20 2.24208 -0.01878 -0.03613 0.00000 -0.03610 2.20598 A21 2.14209 0.01010 0.02033 0.00000 0.02031 2.16240 A22 1.68268 -0.01075 -0.01631 0.00000 -0.01630 1.66638 A23 1.94222 0.00111 -0.01719 0.00000 -0.01723 1.92499 A24 1.94345 0.01286 0.05981 0.00000 0.05981 2.00326 A25 1.92734 0.01023 0.03691 0.00000 0.03693 1.96427 A26 2.06540 0.00215 -0.02704 0.00000 -0.02706 2.03834 A27 1.89500 -0.01406 -0.03163 0.00000 -0.03162 1.86337 A28 2.14975 0.00636 -0.00676 0.00000 -0.00671 2.14303 A29 1.83926 0.00596 0.03493 0.00000 0.03490 1.87416 A30 1.88872 -0.00865 -0.01372 0.00000 -0.01371 1.87501 A31 1.78589 -0.00117 0.00843 0.00000 0.00845 1.79433 A32 1.90615 -0.00211 -0.01328 0.00000 -0.01331 1.89284 A33 1.87441 0.00014 -0.00675 0.00000 -0.00675 1.86766 A34 2.00182 0.03123 0.05894 0.00000 0.05898 2.06080 A35 2.19426 -0.01517 -0.02635 0.00000 -0.02637 2.16790 A36 2.07478 -0.01670 -0.04305 0.00000 -0.04304 2.03174 A37 2.03845 0.00809 0.02296 0.00000 0.02296 2.06141 A38 2.26329 -0.01783 -0.05523 0.00000 -0.05521 2.20807 A39 1.96682 0.00983 0.03720 0.00000 0.03720 2.00403 A40 1.92563 0.01825 0.02711 0.00000 0.02713 1.95276 A41 1.96807 -0.00784 -0.02844 0.00000 -0.02845 1.93962 A42 1.92264 -0.00681 -0.00479 0.00000 -0.00476 1.91787 A43 1.93868 -0.00542 -0.00772 0.00000 -0.00772 1.93097 A44 1.84897 -0.00235 0.01431 0.00000 0.01430 1.86327 A45 1.85481 0.00370 0.00040 0.00000 0.00041 1.85522 A46 2.06209 -0.02237 -0.08129 0.00000 -0.08127 1.98082 A47 1.91700 0.00906 0.04068 0.00000 0.04062 1.95762 A48 1.85671 0.00135 -0.00847 0.00000 -0.00843 1.84827 A49 1.89388 0.01235 0.04493 0.00000 0.04492 1.93881 A50 1.83915 0.00464 0.01128 0.00000 0.01131 1.85046 A51 1.88671 -0.00490 -0.00742 0.00000 -0.00741 1.87930 A52 1.87826 0.00660 0.03078 0.00000 0.03075 1.90901 A53 2.03529 -0.00100 -0.02133 0.00000 -0.02131 2.01398 A54 1.80933 -0.01304 -0.05671 0.00000 -0.05668 1.75264 A55 1.95676 -0.00806 -0.01531 0.00000 -0.01529 1.94146 A56 1.87233 0.01342 0.06460 0.00000 0.06459 1.93692 A57 1.90026 0.00324 0.00124 0.00000 0.00127 1.90154 A58 2.02596 -0.02314 -0.06838 0.00000 -0.06840 1.95756 A59 1.84945 0.01451 0.04705 0.00000 0.04701 1.89646 A60 1.88310 0.02401 0.08245 0.00000 0.08250 1.96559 A61 1.87947 0.01224 0.05297 0.00000 0.05298 1.93245 A62 1.90342 -0.00584 -0.03232 0.00000 -0.03239 1.87103 A63 1.92085 -0.02281 -0.08353 0.00000 -0.08352 1.83733 A64 1.92688 0.00701 0.03302 0.00000 0.03302 1.95990 A65 1.91695 0.00124 -0.00805 0.00000 -0.00805 1.90890 A66 1.92614 -0.00534 -0.02106 0.00000 -0.02106 1.90508 A67 1.89519 -0.00216 0.00458 0.00000 0.00458 1.89978 A68 1.94230 -0.00176 -0.00915 0.00000 -0.00916 1.93314 A69 1.85475 0.00082 -0.00084 0.00000 -0.00084 1.85391 A70 1.93149 0.01076 0.02417 0.00000 0.02419 1.95568 A71 1.89000 0.00180 0.01879 0.00000 0.01878 1.90878 A72 1.92554 -0.00670 -0.01653 0.00000 -0.01653 1.90902 A73 1.92713 -0.00683 -0.01627 0.00000 -0.01625 1.91087 A74 1.92919 -0.00065 0.00121 0.00000 0.00120 1.93039 A75 1.85882 0.00115 -0.01301 0.00000 -0.01301 1.84581 A76 1.98112 0.00376 0.00074 0.00000 0.00076 1.98188 A77 1.92683 0.00055 0.00899 0.00000 0.00898 1.93581 A78 1.90431 -0.00410 -0.01251 0.00000 -0.01250 1.89181 A79 1.89107 -0.00214 0.00555 0.00000 0.00556 1.89663 A80 1.90925 0.00085 -0.00475 0.00000 -0.00476 1.90448 A81 1.84639 0.00093 0.00192 0.00000 0.00192 1.84831 A82 1.92517 -0.00381 -0.01283 0.00000 -0.01283 1.91234 A83 1.93395 0.00693 0.02768 0.00000 0.02768 1.96163 A84 1.93494 -0.00057 -0.00315 0.00000 -0.00315 1.93179 A85 1.88937 -0.00297 -0.02165 0.00000 -0.02165 1.86772 A86 1.87659 0.00067 0.00903 0.00000 0.00903 1.88562 A87 1.90228 -0.00048 -0.00009 0.00000 -0.00009 1.90219 A88 1.61685 0.01439 0.06264 0.00000 0.06269 1.67954 A89 1.89607 -0.00265 -0.03236 0.00000 -0.03236 1.86370 A90 1.89253 0.00300 -0.02294 0.00000 -0.02297 1.86956 A91 1.89464 0.00074 0.03457 0.00000 0.03461 1.92925 A92 1.93458 -0.00022 0.01512 0.00000 0.01513 1.94971 A93 1.95224 -0.00088 -0.00658 0.00000 -0.00658 1.94566 A94 1.89252 0.00019 0.01181 0.00000 0.01181 1.90433 A95 1.92507 -0.00404 -0.03185 0.00000 -0.03181 1.89326 A96 1.91403 0.00284 0.01991 0.00000 0.01987 1.93390 A97 1.95444 -0.00243 -0.00582 0.00000 -0.00578 1.94867 A98 1.88505 -0.00055 0.03269 0.00000 0.03270 1.91775 A99 1.88078 0.00461 -0.01697 0.00000 -0.01700 1.86378 A100 1.90286 -0.00036 0.00224 0.00000 0.00224 1.90511 A101 1.65607 0.01777 0.07334 0.00000 0.07335 1.72942 A102 1.98545 0.00054 0.00616 0.00000 0.00616 1.99162 A103 1.91493 0.00167 0.00579 0.00000 0.00579 1.92071 A104 1.90367 0.00018 0.00942 0.00000 0.00942 1.91309 A105 1.88498 -0.00103 -0.00644 0.00000 -0.00644 1.87854 A106 1.88433 -0.00055 -0.00984 0.00000 -0.00984 1.87450 A107 1.88800 -0.00094 -0.00624 0.00000 -0.00624 1.88176 A108 1.97994 0.00314 -0.00200 0.00000 -0.00200 1.97794 A109 1.93701 -0.00176 -0.01614 0.00000 -0.01614 1.92087 A110 1.89175 -0.00059 0.01920 0.00000 0.01920 1.91095 A111 1.89869 -0.00072 -0.00911 0.00000 -0.00910 1.88959 A112 1.87405 0.00001 0.01317 0.00000 0.01318 1.88722 A113 1.87876 -0.00016 -0.00462 0.00000 -0.00462 1.87414 D1 0.02242 0.00214 0.00663 0.00000 0.00664 0.02906 D2 -2.12111 0.00207 0.00588 0.00000 0.00588 -2.11524 D3 2.09420 0.00049 -0.00507 0.00000 -0.00506 2.08914 D4 -2.02444 0.00065 -0.02286 0.00000 -0.02285 -2.04729 D5 2.11521 0.00058 -0.02361 0.00000 -0.02361 2.09160 D6 0.04734 -0.00101 -0.03455 0.00000 -0.03455 0.01279 D7 2.16925 0.00065 -0.01260 0.00000 -0.01259 2.15666 D8 0.02572 0.00057 -0.01334 0.00000 -0.01335 0.01237 D9 -2.04215 -0.00101 -0.02429 0.00000 -0.02429 -2.06644 D10 -0.55384 -0.00422 -0.01113 0.00000 -0.01113 -0.56498 D11 1.62589 0.00316 -0.02267 0.00000 -0.02265 1.60324 D12 -2.60524 -0.00121 -0.01347 0.00000 -0.01346 -2.61869 D13 1.51320 -0.00312 0.00881 0.00000 0.00880 1.52200 D14 -2.59026 0.00427 -0.00272 0.00000 -0.00271 -2.59297 D15 -0.53820 -0.00010 0.00647 0.00000 0.00648 -0.53172 D16 -2.71154 -0.00253 0.00904 0.00000 0.00903 -2.70250 D17 -0.53181 0.00485 -0.00250 0.00000 -0.00248 -0.53429 D18 1.52026 0.00048 0.00670 0.00000 0.00671 1.52696 D19 0.54276 0.00058 0.00176 0.00000 0.00174 0.54451 D20 -2.23775 -0.00257 -0.00491 0.00000 -0.00493 -2.24268 D21 2.69208 0.00017 -0.00685 0.00000 -0.00685 2.68523 D22 -0.08844 -0.00298 -0.01352 0.00000 -0.01352 -0.10196 D23 -1.52422 0.00092 0.00194 0.00000 0.00194 -1.52228 D24 1.97845 -0.00223 -0.00473 0.00000 -0.00473 1.97372 D25 0.85603 -0.00244 0.00025 0.00000 0.00025 0.85628 D26 -1.14899 -0.00901 -0.02794 0.00000 -0.02793 -1.17693 D27 3.01734 -0.00073 -0.01635 0.00000 -0.01635 3.00099 D28 -1.36233 0.01507 0.06403 0.00000 0.06404 -1.29830 D29 2.91584 0.00850 0.03585 0.00000 0.03585 2.95169 D30 0.79899 0.01678 0.04743 0.00000 0.04743 0.84642 D31 2.88443 0.00319 0.02390 0.00000 0.02391 2.90834 D32 0.87942 -0.00338 -0.00428 0.00000 -0.00428 0.87514 D33 -1.23743 0.00490 0.00730 0.00000 0.00730 -1.23013 D34 -1.50650 0.00406 0.05418 0.00000 0.05421 -1.45230 D35 2.74550 -0.00354 0.01627 0.00000 0.01629 2.76179 D36 0.74459 -0.00268 0.01344 0.00000 0.01345 0.75804 D37 0.57003 0.00424 0.02438 0.00000 0.02442 0.59445 D38 -1.46115 -0.00336 -0.01352 0.00000 -0.01350 -1.47465 D39 2.82113 -0.00250 -0.01636 0.00000 -0.01633 2.80479 D40 2.67644 0.00746 0.04374 0.00000 0.04376 2.72021 D41 0.64526 -0.00013 0.00584 0.00000 0.00584 0.65111 D42 -1.35565 0.00072 0.00300 0.00000 0.00301 -1.35264 D43 -0.86651 0.00171 -0.00450 0.00000 -0.00449 -0.87099 D44 1.15054 0.00102 -0.02053 0.00000 -0.02053 1.13001 D45 -2.93439 -0.00753 -0.05432 0.00000 -0.05431 -2.98870 D46 1.94000 -0.00284 -0.01267 0.00000 -0.01264 1.92736 D47 -2.32614 -0.00353 -0.02870 0.00000 -0.02869 -2.35483 D48 -0.12788 -0.01208 -0.06249 0.00000 -0.06247 -0.19035 D49 3.06671 -0.00353 -0.04675 0.00000 -0.04673 3.01998 D50 0.12331 -0.00565 -0.08756 0.00000 -0.08756 0.03575 D51 0.34193 -0.00540 -0.05069 0.00000 -0.05069 0.29124 D52 -2.60147 -0.00751 -0.09150 0.00000 -0.09151 -2.69298 D53 1.03318 -0.00463 -0.00268 0.00000 -0.00267 1.03051 D54 -1.08031 -0.00490 -0.00287 0.00000 -0.00286 -1.08316 D55 3.13769 -0.00485 -0.00436 0.00000 -0.00435 3.13334 D56 -0.81407 0.00231 0.00695 0.00000 0.00695 -0.80712 D57 -2.92755 0.00204 0.00676 0.00000 0.00676 -2.92080 D58 1.29045 0.00210 0.00527 0.00000 0.00526 1.29571 D59 -3.10508 0.00267 0.03957 0.00000 0.03956 -3.06552 D60 1.06462 0.00240 0.03938 0.00000 0.03937 1.10399 D61 -1.00057 0.00245 0.03788 0.00000 0.03788 -0.96269 D62 -0.91238 0.00052 -0.01636 0.00000 -0.01638 -0.92876 D63 -3.05629 0.00051 0.00894 0.00000 0.00893 -3.04736 D64 1.16725 0.00209 0.01242 0.00000 0.01241 1.17966 D65 1.01282 -0.00279 -0.01238 0.00000 -0.01235 1.00047 D66 -1.13108 -0.00281 0.01293 0.00000 0.01296 -1.11813 D67 3.09246 -0.00123 0.01641 0.00000 0.01643 3.10889 D68 -3.05656 0.00033 -0.01105 0.00000 -0.01106 -3.06762 D69 1.08272 0.00031 0.01425 0.00000 0.01425 1.09696 D70 -0.97693 0.00189 0.01773 0.00000 0.01772 -0.95921 D71 -1.61370 -0.01546 -0.09247 0.00000 -0.09243 -1.70613 D72 1.69889 -0.00992 -0.02725 0.00000 -0.02725 1.67164 D73 0.44319 -0.00474 -0.04240 0.00000 -0.04236 0.40083 D74 -2.52740 0.00079 0.02282 0.00000 0.02282 -2.50458 D75 2.42574 -0.00597 -0.05124 0.00000 -0.05120 2.37454 D76 -0.54485 -0.00043 0.01398 0.00000 0.01397 -0.53088 D77 -2.33556 0.00140 -0.07130 0.00000 -0.07132 -2.40688 D78 -0.12016 -0.00463 -0.08238 0.00000 -0.08238 -0.20254 D79 1.96762 -0.01045 -0.12943 0.00000 -0.12948 1.83814 D80 0.98352 0.00292 -0.01625 0.00000 -0.01621 0.96732 D81 -3.08427 -0.00310 -0.02733 0.00000 -0.02726 -3.11152 D82 -0.99648 -0.00893 -0.07438 0.00000 -0.07436 -1.07085 D83 1.83167 -0.00036 0.02082 0.00000 0.02084 1.85251 D84 -0.34733 -0.00144 0.03170 0.00000 0.03171 -0.31562 D85 -2.41622 0.00358 0.05210 0.00000 0.05212 -2.36410 D86 -1.11825 -0.00240 -0.01794 0.00000 -0.01793 -1.13618 D87 2.98593 -0.00348 -0.00706 0.00000 -0.00707 2.97887 D88 0.91704 0.00154 0.01334 0.00000 0.01335 0.93039 D89 -0.94938 0.00533 0.05277 0.00000 0.05281 -0.89657 D90 -3.13377 -0.00188 0.02212 0.00000 0.02211 -3.11165 D91 1.11152 -0.00148 0.01469 0.00000 0.01468 1.12621 D92 1.24631 0.00470 0.03004 0.00000 0.03008 1.27639 D93 -0.93808 -0.00250 -0.00061 0.00000 -0.00061 -0.93869 D94 -2.97597 -0.00210 -0.00803 0.00000 -0.00804 -2.98401 D95 -3.03000 0.00507 0.03463 0.00000 0.03467 -2.99533 D96 1.06879 -0.00213 0.00398 0.00000 0.00398 1.07277 D97 -0.96910 -0.00173 -0.00345 0.00000 -0.00345 -0.97256 D98 1.11071 -0.00527 -0.02884 0.00000 -0.02881 1.08189 D99 -1.14985 -0.00315 -0.01339 0.00000 -0.01339 -1.16324 D100 3.04803 -0.01102 -0.04822 0.00000 -0.04824 2.99979 D101 -2.97681 0.00055 0.00038 0.00000 0.00043 -2.97638 D102 1.04581 0.00268 0.01584 0.00000 0.01586 1.06167 D103 -1.03950 -0.00519 -0.01899 0.00000 -0.01899 -1.05849 D104 -0.95945 0.00299 0.01983 0.00000 0.01986 -0.93960 D105 3.06317 0.00512 0.03528 0.00000 0.03528 3.09846 D106 0.97786 -0.00275 0.00045 0.00000 0.00043 0.97830 D107 1.72012 -0.01056 -0.02760 0.00000 -0.02763 1.69250 D108 -2.47808 0.00145 0.02951 0.00000 0.02954 -2.44854 D109 -0.42115 -0.00568 0.00116 0.00000 0.00109 -0.42006 D110 -0.55782 0.00235 0.01282 0.00000 0.01284 -0.54498 D111 1.52716 0.01436 0.06994 0.00000 0.07000 1.59716 D112 -2.69909 0.00723 0.04158 0.00000 0.04155 -2.65754 D113 -2.54407 -0.00682 -0.01993 0.00000 -0.01994 -2.56401 D114 -0.45909 0.00519 0.03718 0.00000 0.03723 -0.42187 D115 1.59784 -0.00194 0.00883 0.00000 0.00878 1.60662 D116 -2.63658 -0.00418 -0.03477 0.00000 -0.03477 -2.67135 D117 -0.50946 -0.00389 -0.02019 0.00000 -0.02018 -0.52965 D118 1.51259 -0.00484 -0.02013 0.00000 -0.02013 1.49246 D119 -0.46052 -0.00296 -0.02311 0.00000 -0.02313 -0.48365 D120 1.66660 -0.00267 -0.00853 0.00000 -0.00854 1.65806 D121 -2.59453 -0.00362 -0.00847 0.00000 -0.00849 -2.60302 D122 1.60834 0.01086 0.04869 0.00000 0.04869 1.65703 D123 -2.54772 0.01115 0.06327 0.00000 0.06327 -2.48445 D124 -0.52567 0.01020 0.06333 0.00000 0.06333 -0.46234 D125 -0.97696 0.00500 0.03051 0.00000 0.03053 -0.94644 D126 -3.06889 0.00671 0.04836 0.00000 0.04838 -3.02052 D127 1.09967 0.00303 0.03158 0.00000 0.03160 1.13127 D128 -2.96124 -0.00198 -0.00247 0.00000 -0.00249 -2.96373 D129 1.23001 -0.00027 0.01538 0.00000 0.01536 1.24537 D130 -0.88461 -0.00395 -0.00140 0.00000 -0.00142 -0.88602 D131 1.20079 -0.00209 -0.02475 0.00000 -0.02474 1.17605 D132 -0.89114 -0.00037 -0.00689 0.00000 -0.00689 -0.89803 D133 -3.00576 -0.00406 -0.02367 0.00000 -0.02367 -3.02943 D134 -0.47782 -0.00040 -0.01097 0.00000 -0.01096 -0.48879 D135 1.61157 0.00211 0.01061 0.00000 0.01063 1.62219 D136 -2.63237 0.00069 -0.00715 0.00000 -0.00714 -2.63951 D137 -2.54642 -0.01334 -0.06400 0.00000 -0.06401 -2.61043 D138 -0.45703 -0.01083 -0.04242 0.00000 -0.04242 -0.49945 D139 1.58222 -0.01225 -0.06018 0.00000 -0.06019 1.52203 D140 1.65274 0.01019 0.02469 0.00000 0.02466 1.67740 D141 -2.54105 0.01270 0.04627 0.00000 0.04625 -2.49480 D142 -0.50180 0.01128 0.02851 0.00000 0.02848 -0.47332 D143 2.60074 0.01664 0.01970 0.00000 0.01974 2.62048 D144 -1.50374 0.00450 -0.00165 0.00000 -0.00173 -1.50547 D145 0.56915 -0.00816 -0.05807 0.00000 -0.05816 0.51099 D146 -2.20459 -0.01094 0.03161 0.00000 0.03157 -2.17302 D147 1.86395 0.00563 0.08501 0.00000 0.08493 1.94889 D148 -0.19419 0.00758 0.08464 0.00000 0.08471 -0.10948 D149 1.09010 0.00460 -0.00059 0.00000 -0.00059 1.08951 D150 -3.07856 0.00395 0.00705 0.00000 0.00704 -3.07152 D151 -1.05054 0.00268 -0.00706 0.00000 -0.00707 -1.05761 D152 -1.01237 0.00017 -0.01434 0.00000 -0.01434 -1.02671 D153 1.10216 -0.00048 -0.00670 0.00000 -0.00671 1.09545 D154 3.13017 -0.00175 -0.02082 0.00000 -0.02082 3.10936 D155 -3.04794 0.00149 -0.01084 0.00000 -0.01084 -3.05878 D156 -0.93341 0.00084 -0.00320 0.00000 -0.00321 -0.93663 D157 1.09460 -0.00043 -0.01731 0.00000 -0.01732 1.07728 D158 -0.60250 0.00499 0.04368 0.00000 0.04366 -0.55883 D159 -2.74940 0.00331 0.02743 0.00000 0.02742 -2.72198 D160 1.52878 0.00292 0.02467 0.00000 0.02467 1.55345 D161 -2.69490 0.00022 0.01513 0.00000 0.01511 -2.67978 D162 1.44138 -0.00147 -0.00112 0.00000 -0.00113 1.44025 D163 -0.56362 -0.00186 -0.00388 0.00000 -0.00388 -0.56751 D164 1.53602 0.00341 0.04015 0.00000 0.04014 1.57617 D165 -0.61088 0.00173 0.02390 0.00000 0.02390 -0.58698 D166 -2.61588 0.00134 0.02115 0.00000 0.02115 -2.59474 D167 -0.84026 -0.00130 -0.01014 0.00000 -0.01016 -0.85042 D168 -2.94418 -0.00124 0.00261 0.00000 0.00264 -2.94154 D169 1.28631 -0.00352 -0.01750 0.00000 -0.01748 1.26883 D170 0.82238 -0.00367 0.02871 0.00000 0.02878 0.85117 D171 -1.25154 -0.00228 -0.00385 0.00000 -0.00381 -1.25536 D172 2.91682 -0.00218 -0.01662 0.00000 -0.01658 2.90024 D173 2.90009 -0.00178 -0.01029 0.00000 -0.01026 2.88983 D174 0.82616 -0.00040 -0.04286 0.00000 -0.04286 0.78331 D175 -1.28866 -0.00030 -0.05563 0.00000 -0.05562 -1.34428 D176 -1.26866 -0.00230 0.01097 0.00000 0.01101 -1.25765 D177 2.94060 -0.00092 -0.02159 0.00000 -0.02159 2.91901 D178 0.82577 -0.00082 -0.03436 0.00000 -0.03436 0.79142 D179 -0.36171 -0.00382 -0.08210 0.00000 -0.08204 -0.44375 D180 1.72981 -0.00307 -0.05713 0.00000 -0.05707 1.67274 D181 -2.50002 -0.00131 -0.04641 0.00000 -0.04635 -2.54636 Item Value Threshold Converged? Maximum Force 0.052547 0.000450 NO RMS Force 0.007583 0.000300 NO Maximum Displacement 0.520527 0.001800 NO RMS Displacement 0.131160 0.001200 NO Predicted change in Energy=-1.602478D-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 3.414306 -0.192109 1.750374 2 6 0 2.523470 -1.401965 1.332594 3 6 0 3.690065 0.570385 0.428444 4 6 0 2.413552 -1.240229 -0.173210 5 6 0 3.718946 -0.591469 -0.632045 6 6 0 2.645427 1.707169 0.129615 7 6 0 1.275946 1.433009 -0.541620 8 8 0 1.175852 1.625867 -1.748519 9 6 0 1.282735 -1.232595 -0.891339 10 1 0 1.349506 -0.992502 -1.948871 11 6 0 -0.112737 -1.338977 -0.357572 12 6 0 -0.866311 0.036237 -0.412358 13 6 0 -0.059390 1.221050 0.241382 14 6 0 -2.326645 -0.058768 0.190170 15 6 0 -2.381183 0.409206 1.677312 16 6 0 -1.051507 0.195336 2.401976 17 6 0 0.091671 1.020769 1.771753 18 6 0 -0.762028 2.588582 -0.023706 19 1 0 -0.960299 0.284167 -1.472917 20 16 0 -3.479271 0.966380 -0.869238 21 6 0 -4.975489 -0.039197 -0.564918 22 6 0 -4.582881 -1.491608 -0.793993 23 16 0 -3.030349 -1.827936 0.130114 24 6 0 4.949706 -1.502734 -0.397359 25 6 0 3.784212 -0.127357 -2.092368 26 1 0 4.354250 -0.530212 2.194107 27 1 0 2.936448 0.446729 2.496983 28 1 0 1.558120 -1.418292 1.838801 29 1 0 3.012440 -2.351119 1.579302 30 1 0 4.663136 1.073407 0.473738 31 1 0 3.117238 2.410897 -0.561030 32 1 0 2.470238 2.247035 1.067612 33 1 0 -0.116196 -1.739386 0.657958 34 1 0 -0.690539 -2.039136 -0.965075 35 1 0 -2.636425 1.471005 1.714008 36 1 0 -3.189469 -0.116538 2.188760 37 1 0 -1.163649 0.471660 3.455522 38 1 0 -0.803351 -0.872211 2.399062 39 1 0 1.036446 0.542779 2.008390 40 1 0 0.126747 2.007143 2.247739 41 1 0 -0.098306 3.406737 0.277631 42 1 0 -1.683050 2.699106 0.546430 43 1 0 -0.985115 2.707961 -1.085419 44 1 0 -5.736311 0.291630 -1.277974 45 1 0 -5.344402 0.120126 0.451664 46 1 0 -4.432350 -1.689723 -1.857773 47 1 0 -5.338352 -2.180348 -0.403908 48 1 0 4.981402 -1.963315 0.591803 49 1 0 5.872986 -0.927144 -0.525131 50 1 0 4.954252 -2.311387 -1.135336 51 1 0 3.003034 0.582850 -2.353917 52 1 0 3.704022 -0.989096 -2.764540 53 1 0 4.753473 0.346725 -2.282260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4907606 0.1480123 0.1426635 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 2527.6040998093 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 = 2527.5231075169 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 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 0.000027 -0.000275 Ang= 0.03 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999960 -0.000345 -0.000999 0.008871 Ang= -1.02 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= 26196075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.77D-15 for 2944. Iteration 1 A*A^-1 deviation from orthogonality is 3.17D-15 for 2950 98. Iteration 1 A^-1*A deviation from unit magnitude is 9.33D-15 for 2944. Iteration 1 A^-1*A deviation from orthogonality is 2.03D-15 for 1976 1098. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.87124353 A.U. after 6 cycles NFock= 6 Conv=0.84D-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 0.000451458 -0.000259112 -0.000518901 2 6 -0.000245485 0.000068006 0.000198979 3 6 -0.000189239 -0.000342046 0.000338949 4 6 0.000749478 -0.000038915 -0.000077971 5 6 -0.000066055 0.000024060 0.000214260 6 6 -0.000173442 -0.000183630 -0.000242774 7 6 -0.000818042 -0.000303016 0.000218232 8 8 -0.000212214 0.000297527 -0.000314177 9 6 -0.000191274 0.000256318 -0.000028905 10 1 0.000042468 -0.000110691 0.000011582 11 6 -0.000207890 0.000215356 0.000198785 12 6 -0.000524128 -0.000080925 -0.000304918 13 6 0.000179056 0.000793164 0.000301165 14 6 0.000927343 -0.000407094 -0.000274352 15 6 0.000265356 -0.000384068 0.000092017 16 6 0.000069220 0.000168719 -0.000312322 17 6 0.000107405 -0.000342261 0.000071707 18 6 0.000295846 -0.000142009 -0.000215459 19 1 -0.000084795 -0.000005517 0.000082650 20 16 -0.000380349 0.000213625 -0.000216366 21 6 -0.000105564 0.000174101 0.000603959 22 6 0.000459147 -0.000299477 -0.001053231 23 16 -0.001014163 -0.000254197 0.000799937 24 6 -0.000235747 0.000092289 0.000131574 25 6 0.000073284 -0.000027936 -0.000073497 26 1 -0.000008337 -0.000076590 0.000208081 27 1 0.000042423 -0.000013623 -0.000221912 28 1 0.000071167 -0.000144433 0.000047066 29 1 0.000019000 -0.000057058 -0.000236507 30 1 -0.000030110 -0.000071413 0.000069703 31 1 0.000030226 0.000023231 0.000085474 32 1 0.000018844 -0.000010318 -0.000028992 33 1 -0.000140898 0.000109448 0.000197958 34 1 0.000128799 0.000219342 0.000170904 35 1 0.000059394 0.000124053 0.000000587 36 1 0.000065524 0.000182339 -0.000112373 37 1 0.000021939 0.000000413 -0.000012060 38 1 0.000304628 -0.000025530 0.000012177 39 1 -0.000124454 0.000318433 -0.000066682 40 1 0.000029345 0.000058195 0.000023876 41 1 0.000064343 -0.000076435 0.000088934 42 1 -0.000123784 0.000028225 0.000062001 43 1 0.000106436 0.000230126 0.000097508 44 1 -0.000092302 -0.000190599 -0.000391224 45 1 0.000115050 0.000106189 -0.000003098 46 1 -0.000128185 0.000173938 0.000016226 47 1 0.000211901 -0.000288465 0.000176393 48 1 -0.000001846 0.000045391 0.000150932 49 1 -0.000045638 -0.000017389 0.000086263 50 1 -0.000018998 -0.000021820 -0.000068949 51 1 0.000107667 0.000201862 0.000000080 52 1 -0.000028142 0.000076060 0.000041844 53 1 0.000174335 -0.000025842 -0.000025134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001053231 RMS 0.000263555 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001001077 RMS 0.000200650 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 Update second derivatives using D2CorX and points 5 7 8 9 10 12 11 13 ITU= 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00390 0.00011 0.00221 0.00246 0.00293 Eigenvalues --- 0.00329 0.00392 0.00545 0.00743 0.00908 Eigenvalues --- 0.01057 0.01354 0.01537 0.01747 0.01885 Eigenvalues --- 0.02111 0.02457 0.02805 0.02965 0.03237 Eigenvalues --- 0.03465 0.03622 0.03778 0.03897 0.04083 Eigenvalues --- 0.04122 0.04195 0.04361 0.04500 0.04550 Eigenvalues --- 0.04638 0.04842 0.04930 0.05027 0.05090 Eigenvalues --- 0.05140 0.05236 0.05291 0.05387 0.05442 Eigenvalues --- 0.05533 0.05594 0.05606 0.05675 0.05727 Eigenvalues --- 0.05814 0.05931 0.06113 0.06276 0.06554 Eigenvalues --- 0.06607 0.07073 0.07200 0.07697 0.07739 Eigenvalues --- 0.07937 0.08103 0.08227 0.08302 0.08476 Eigenvalues --- 0.08625 0.08841 0.09190 0.09524 0.09796 Eigenvalues --- 0.09961 0.10319 0.10720 0.10845 0.10916 Eigenvalues --- 0.11106 0.11300 0.11534 0.12004 0.12323 Eigenvalues --- 0.12540 0.14221 0.14828 0.15582 0.15883 Eigenvalues --- 0.15915 0.15961 0.15997 0.15999 0.16001 Eigenvalues --- 0.16007 0.16095 0.16373 0.16899 0.17637 Eigenvalues --- 0.18851 0.19170 0.20023 0.20569 0.20652 Eigenvalues --- 0.20909 0.21094 0.22012 0.23435 0.24149 Eigenvalues --- 0.24378 0.24649 0.25101 0.25272 0.25766 Eigenvalues --- 0.26168 0.26468 0.26712 0.26828 0.27443 Eigenvalues --- 0.27473 0.27531 0.28025 0.28552 0.28806 Eigenvalues --- 0.29179 0.29808 0.30035 0.30621 0.31896 Eigenvalues --- 0.32806 0.33495 0.33560 0.33809 0.33834 Eigenvalues --- 0.33856 0.33884 0.33996 0.34005 0.34017 Eigenvalues --- 0.34030 0.34061 0.34083 0.34086 0.34098 Eigenvalues --- 0.34128 0.34161 0.34169 0.34178 0.34192 Eigenvalues --- 0.34221 0.34327 0.34349 0.34426 0.34492 Eigenvalues --- 0.34685 0.34804 0.34999 0.35098 0.36077 Eigenvalues --- 0.38608 0.54434 0.86094 RFO step: Lambda=-4.61364687D-03 EMin=-3.89733017D-03 Quartic linear search produced a step of -0.03624. Iteration 1 RMS(Cart)= 0.10829218 RMS(Int)= 0.00379247 Iteration 2 RMS(Cart)= 0.00658977 RMS(Int)= 0.00052222 Iteration 3 RMS(Cart)= 0.00001355 RMS(Int)= 0.00052216 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00052216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94693 0.00002 -0.00001 -0.01725 -0.01703 2.92991 R2 2.93056 0.00029 -0.00001 -0.00400 -0.00383 2.92673 R3 2.06552 -0.00009 0.00000 0.00170 0.00170 2.06722 R4 2.06481 0.00017 0.00001 0.00025 0.00026 2.06507 R5 2.86945 0.00000 -0.00002 -0.00139 -0.00148 2.86797 R6 2.06007 0.00007 0.00001 0.00369 0.00370 2.06377 R7 2.07082 0.00003 0.00001 -0.00217 -0.00216 2.06866 R8 2.97317 -0.00043 0.00000 -0.01617 -0.01618 2.95699 R9 2.97165 -0.00065 -0.00003 -0.02288 -0.02289 2.94876 R10 2.07177 -0.00004 0.00001 -0.00052 -0.00051 2.07126 R11 2.88793 0.00007 0.00000 0.00273 0.00266 2.89059 R12 2.53147 -0.00031 0.00000 0.00073 0.00086 2.53233 R13 2.92771 0.00029 -0.00001 0.00629 0.00628 2.93399 R14 2.89825 -0.00009 -0.00003 0.00666 0.00663 2.90488 R15 2.92828 -0.00046 0.00000 -0.01159 -0.01174 2.91654 R16 2.06563 0.00009 0.00000 0.00263 0.00263 2.06826 R17 2.07180 0.00004 0.00000 0.00256 0.00256 2.07436 R18 2.31738 -0.00042 -0.00001 0.00519 0.00518 2.32256 R19 2.95254 -0.00020 -0.00006 -0.00208 -0.00216 2.95038 R20 2.05318 0.00005 0.00000 0.00527 0.00527 2.05846 R21 2.83053 -0.00012 -0.00003 0.00381 0.00382 2.83435 R22 2.96518 0.00012 -0.00001 0.00101 0.00093 2.96611 R23 2.06287 -0.00013 -0.00001 -0.00343 -0.00343 2.05944 R24 2.06416 -0.00023 -0.00002 0.00207 0.00205 2.06622 R25 2.97731 0.00045 0.00005 0.00194 0.00169 2.97900 R26 2.99069 0.00100 0.00010 0.00290 0.00323 2.99393 R27 2.06585 0.00007 0.00000 0.00552 0.00552 2.07137 R28 2.93058 0.00009 0.00000 0.00357 0.00344 2.93402 R29 2.94828 0.00031 -0.00003 0.00792 0.00789 2.95617 R30 2.94795 0.00043 0.00005 0.00637 0.00666 2.95461 R31 3.53627 -0.00035 0.00005 -0.02603 -0.02655 3.50972 R32 3.59980 0.00076 -0.00003 0.01439 0.01360 3.61340 R33 2.89006 0.00011 0.00003 -0.00856 -0.00862 2.88143 R34 2.06483 0.00006 0.00000 0.00326 0.00326 2.06809 R35 2.06258 -0.00002 0.00000 0.00192 0.00192 2.06450 R36 2.91862 0.00002 0.00002 -0.01207 -0.01218 2.90644 R37 2.06913 0.00002 0.00000 0.00084 0.00084 2.06997 R38 2.07117 -0.00030 -0.00001 -0.00590 -0.00591 2.06525 R39 2.05022 0.00032 0.00004 0.00241 0.00245 2.05267 R40 2.07072 0.00004 0.00000 0.00082 0.00082 2.07154 R41 2.07070 -0.00001 0.00000 0.00091 0.00091 2.07161 R42 2.05759 -0.00011 0.00000 0.00029 0.00029 2.05788 R43 2.06253 -0.00005 0.00000 0.00294 0.00294 2.06547 R44 3.45488 0.00000 0.00001 -0.01142 -0.01116 3.44372 R45 2.87593 -0.00021 -0.00004 -0.00179 -0.00090 2.87503 R46 2.06728 -0.00004 0.00001 -0.00181 -0.00180 2.06548 R47 2.06571 0.00005 -0.00001 0.00200 0.00199 2.06769 R48 3.47291 0.00025 -0.00002 0.00348 0.00381 3.47672 R49 2.06451 0.00002 -0.00001 0.00128 0.00128 2.06579 R50 2.06773 -0.00003 0.00001 -0.00159 -0.00158 2.06615 R51 2.06282 -0.00012 0.00001 -0.00088 -0.00087 2.06195 R52 2.07016 0.00003 0.00000 0.00107 0.00107 2.07122 R53 2.06884 -0.00001 0.00000 0.00005 0.00006 2.06890 R54 2.05541 -0.00003 -0.00002 0.00073 0.00071 2.05612 R55 2.07082 -0.00001 0.00002 -0.00259 -0.00257 2.06824 R56 2.07033 -0.00001 -0.00001 0.00135 0.00135 2.07168 A1 1.82830 -0.00022 0.00001 -0.00471 -0.00464 1.82366 A2 1.93909 0.00006 0.00001 -0.00099 -0.00103 1.93806 A3 1.96798 0.00003 -0.00002 -0.00452 -0.00456 1.96343 A4 1.92328 -0.00008 0.00002 -0.00692 -0.00690 1.91639 A5 1.95278 0.00022 -0.00001 0.01011 0.01003 1.96280 A6 1.85412 0.00000 0.00000 0.00668 0.00670 1.86082 A7 1.79711 -0.00005 -0.00002 -0.00404 -0.00423 1.79288 A8 1.97477 0.00004 -0.00001 -0.00926 -0.00932 1.96545 A9 1.93560 0.00004 0.00001 -0.00055 -0.00037 1.93523 A10 1.98011 -0.00013 0.00001 0.00302 0.00309 1.98319 A11 1.92604 0.00016 -0.00001 0.00655 0.00653 1.93257 A12 1.85211 -0.00005 0.00001 0.00434 0.00429 1.85640 A13 1.78722 0.00039 0.00000 0.01606 0.01599 1.80322 A14 1.98155 -0.00021 -0.00007 -0.01142 -0.01161 1.96994 A15 1.92645 0.00009 0.00003 0.00375 0.00374 1.93019 A16 2.00198 -0.00022 0.00002 -0.02086 -0.02091 1.98106 A17 1.92877 -0.00014 -0.00001 0.00197 0.00187 1.93065 A18 1.83981 0.00010 0.00003 0.01062 0.01090 1.85072 A19 1.85576 0.00024 0.00002 0.00708 0.00717 1.86293 A20 2.20598 -0.00063 -0.00004 -0.02086 -0.02036 2.18563 A21 2.16240 0.00040 0.00002 0.01575 0.01511 2.17750 A22 1.66638 -0.00021 -0.00002 -0.01715 -0.01706 1.64932 A23 1.92499 0.00031 -0.00002 0.01260 0.01253 1.93752 A24 2.00326 -0.00022 0.00007 -0.02564 -0.02529 1.97797 A25 1.96427 0.00006 0.00004 0.00134 0.00148 1.96575 A26 2.03834 0.00026 -0.00003 0.02354 0.02303 2.06136 A27 1.86337 -0.00017 -0.00004 0.00356 0.00337 1.86675 A28 2.14303 0.00001 -0.00001 -0.02406 -0.02546 2.11757 A29 1.87416 -0.00020 0.00004 -0.01162 -0.01121 1.86295 A30 1.87501 0.00019 -0.00002 0.01838 0.01884 1.89384 A31 1.79433 0.00018 0.00001 0.01560 0.01593 1.81026 A32 1.89284 -0.00020 -0.00001 0.00279 0.00318 1.89602 A33 1.86766 0.00000 -0.00001 0.00035 0.00020 1.86786 A34 2.06080 0.00026 0.00007 -0.00922 -0.00917 2.05163 A35 2.16790 -0.00087 -0.00003 -0.01891 -0.01981 2.14809 A36 2.03174 0.00055 -0.00005 0.01771 0.01732 2.04906 A37 2.06141 0.00040 0.00003 0.01508 0.01471 2.07612 A38 2.20807 -0.00056 -0.00007 -0.01649 -0.01583 2.19224 A39 2.00403 0.00016 0.00004 0.00287 0.00252 2.00655 A40 1.95276 -0.00006 0.00003 0.00190 0.00070 1.95346 A41 1.93962 -0.00024 -0.00003 -0.01072 -0.01026 1.92936 A42 1.91787 0.00005 -0.00001 -0.00867 -0.00844 1.90943 A43 1.93097 0.00031 -0.00001 0.00354 0.00370 1.93467 A44 1.86327 -0.00010 0.00002 0.00792 0.00845 1.87172 A45 1.85522 0.00005 0.00000 0.00688 0.00663 1.86185 A46 1.98082 -0.00024 -0.00010 -0.00111 -0.00250 1.97832 A47 1.95762 0.00068 0.00005 0.03240 0.03333 1.99095 A48 1.84827 -0.00030 -0.00001 -0.02974 -0.02973 1.81855 A49 1.93881 -0.00027 0.00005 -0.00219 -0.00237 1.93644 A50 1.85046 0.00009 0.00001 -0.00395 -0.00375 1.84670 A51 1.87930 0.00003 -0.00001 0.00089 0.00087 1.88017 A52 1.90901 -0.00011 0.00004 -0.01630 -0.01620 1.89280 A53 2.01398 -0.00001 -0.00003 -0.00818 -0.00814 2.00584 A54 1.75264 0.00012 -0.00007 0.01773 0.01774 1.77038 A55 1.94146 0.00024 -0.00002 0.02029 0.01997 1.96144 A56 1.93692 0.00002 0.00008 -0.00853 -0.00821 1.92871 A57 1.90154 -0.00028 0.00000 -0.00630 -0.00622 1.89531 A58 1.95756 -0.00017 -0.00008 0.01871 0.01763 1.97519 A59 1.89646 0.00027 0.00006 -0.00736 -0.00670 1.88976 A60 1.96559 0.00000 0.00010 -0.00088 -0.00048 1.96512 A61 1.93245 -0.00026 0.00006 -0.03642 -0.03552 1.89693 A62 1.87103 0.00031 -0.00004 0.02604 0.02621 1.89724 A63 1.83733 -0.00015 -0.00010 -0.00239 -0.00418 1.83315 A64 1.95990 0.00031 0.00004 0.00872 0.00860 1.96850 A65 1.90890 -0.00006 -0.00001 0.00398 0.00404 1.91293 A66 1.90508 0.00006 -0.00003 0.02396 0.02406 1.92915 A67 1.89978 -0.00016 0.00001 -0.01468 -0.01462 1.88516 A68 1.93314 -0.00022 -0.00001 -0.01585 -0.01613 1.91701 A69 1.85391 0.00005 0.00000 -0.00699 -0.00733 1.84658 A70 1.95568 -0.00007 0.00003 0.00073 0.00084 1.95652 A71 1.90878 0.00003 0.00002 0.00409 0.00425 1.91303 A72 1.90902 -0.00002 -0.00002 -0.00048 -0.00069 1.90832 A73 1.91087 0.00001 -0.00002 -0.00023 -0.00026 1.91061 A74 1.93039 0.00007 0.00000 -0.00369 -0.00373 1.92665 A75 1.84581 -0.00002 -0.00002 -0.00040 -0.00041 1.84540 A76 1.98188 0.00010 0.00000 0.01496 0.01456 1.99643 A77 1.93581 0.00006 0.00001 0.00991 0.01017 1.94599 A78 1.89181 -0.00008 -0.00002 -0.00116 -0.00114 1.89066 A79 1.89663 0.00004 0.00001 -0.00550 -0.00581 1.89081 A80 1.90448 -0.00010 -0.00001 -0.01447 -0.01412 1.89036 A81 1.84831 -0.00003 0.00000 -0.00556 -0.00569 1.84262 A82 1.91234 0.00014 -0.00002 0.00140 0.00139 1.91373 A83 1.96163 -0.00012 0.00003 -0.00127 -0.00124 1.96039 A84 1.93179 0.00010 0.00000 0.00746 0.00745 1.93925 A85 1.86772 0.00001 -0.00003 0.00249 0.00246 1.87018 A86 1.88562 -0.00019 0.00001 -0.00943 -0.00942 1.87620 A87 1.90219 0.00006 0.00000 -0.00124 -0.00124 1.90095 A88 1.67954 0.00013 0.00007 -0.02905 -0.03351 1.64603 A89 1.86370 0.00011 -0.00004 0.00521 0.00470 1.86841 A90 1.86956 0.00023 -0.00003 0.02278 0.02320 1.89276 A91 1.92925 -0.00017 0.00004 -0.01799 -0.01802 1.91123 A92 1.94971 -0.00022 0.00002 -0.00929 -0.00871 1.94100 A93 1.94566 0.00012 -0.00001 0.00738 0.00694 1.95260 A94 1.90433 -0.00007 0.00001 -0.00758 -0.00755 1.89678 A95 1.89326 0.00003 -0.00004 0.01071 0.00892 1.90218 A96 1.93390 -0.00004 0.00003 -0.00455 -0.00381 1.93008 A97 1.94867 -0.00006 -0.00001 -0.00133 -0.00155 1.94711 A98 1.91775 -0.00018 0.00004 -0.02454 -0.02422 1.89353 A99 1.86378 0.00027 -0.00002 0.02490 0.02562 1.88940 A100 1.90511 -0.00001 0.00000 -0.00468 -0.00475 1.90036 A101 1.72942 -0.00006 0.00009 -0.01122 -0.01660 1.71283 A102 1.99162 0.00013 0.00001 0.00054 0.00055 1.99217 A103 1.92071 0.00000 0.00001 0.00206 0.00206 1.92278 A104 1.91309 -0.00003 0.00001 0.00159 0.00160 1.91469 A105 1.87854 -0.00004 -0.00001 -0.00189 -0.00189 1.87665 A106 1.87450 -0.00005 -0.00001 -0.00216 -0.00217 1.87232 A107 1.88176 -0.00001 -0.00001 -0.00033 -0.00034 1.88142 A108 1.97794 -0.00008 0.00000 0.00722 0.00718 1.98512 A109 1.92087 0.00010 -0.00002 0.00742 0.00736 1.92822 A110 1.91095 -0.00003 0.00002 -0.00142 -0.00140 1.90955 A111 1.88959 0.00009 -0.00001 0.00050 0.00042 1.89001 A112 1.88722 -0.00009 0.00002 -0.01570 -0.01567 1.87155 A113 1.87414 0.00001 -0.00001 0.00138 0.00137 1.87551 D1 0.02906 -0.00022 0.00001 -0.01284 -0.01275 0.01631 D2 -2.11524 -0.00005 0.00001 -0.00878 -0.00869 -2.12393 D3 2.08914 -0.00004 -0.00001 -0.00770 -0.00765 2.08149 D4 -2.04729 -0.00002 -0.00003 -0.00134 -0.00135 -2.04864 D5 2.09160 0.00015 -0.00003 0.00272 0.00270 2.09430 D6 0.01279 0.00015 -0.00004 0.00380 0.00375 0.01654 D7 2.15666 -0.00008 -0.00002 -0.00614 -0.00612 2.15055 D8 0.01237 0.00009 -0.00002 -0.00208 -0.00206 0.01031 D9 -2.06644 0.00010 -0.00003 -0.00099 -0.00102 -2.06746 D10 -0.56498 0.00014 -0.00001 0.00290 0.00294 -0.56204 D11 1.60324 0.00001 -0.00003 -0.01826 -0.01848 1.58476 D12 -2.61869 0.00006 -0.00002 -0.00963 -0.00966 -2.62836 D13 1.52200 0.00004 0.00001 -0.00451 -0.00437 1.51763 D14 -2.59297 -0.00009 0.00000 -0.02566 -0.02579 -2.61876 D15 -0.53172 -0.00004 0.00001 -0.01703 -0.01697 -0.54869 D16 -2.70250 0.00012 0.00001 0.00570 0.00582 -2.69669 D17 -0.53429 -0.00001 0.00000 -0.01546 -0.01560 -0.54989 D18 1.52696 0.00004 0.00001 -0.00682 -0.00679 1.52018 D19 0.54451 0.00011 0.00000 0.01380 0.01377 0.55828 D20 -2.24268 -0.00006 -0.00001 0.00354 0.00392 -2.23876 D21 2.68523 0.00005 -0.00001 0.00148 0.00130 2.68653 D22 -0.10196 -0.00011 -0.00002 -0.00877 -0.00855 -0.11051 D23 -1.52228 0.00001 0.00000 0.01361 0.01351 -1.50877 D24 1.97372 -0.00015 -0.00001 0.00336 0.00366 1.97738 D25 0.85628 -0.00018 0.00000 -0.00256 -0.00256 0.85371 D26 -1.17693 -0.00024 -0.00003 0.00019 0.00015 -1.17677 D27 3.00099 -0.00009 -0.00002 0.00405 0.00420 3.00519 D28 -1.29830 -0.00006 0.00008 0.01223 0.01261 -1.28569 D29 2.95169 -0.00012 0.00004 0.01498 0.01532 2.96700 D30 0.84642 0.00003 0.00006 0.01884 0.01937 0.86579 D31 2.90834 0.00007 0.00003 0.01126 0.01137 2.91972 D32 0.87514 0.00001 -0.00001 0.01402 0.01409 0.88923 D33 -1.23013 0.00016 0.00001 0.01787 0.01814 -1.21199 D34 -1.45230 0.00016 0.00006 0.03477 0.03515 -1.41715 D35 2.76179 0.00008 0.00002 0.04069 0.04073 2.80252 D36 0.75804 0.00008 0.00002 0.03698 0.03690 0.79494 D37 0.59445 0.00035 0.00003 0.03231 0.03276 0.62721 D38 -1.47465 0.00027 -0.00002 0.03824 0.03834 -1.43630 D39 2.80479 0.00027 -0.00002 0.03453 0.03451 2.83930 D40 2.72021 0.00011 0.00005 0.02964 0.03003 2.75024 D41 0.65111 0.00003 0.00001 0.03557 0.03562 0.68672 D42 -1.35264 0.00003 0.00000 0.03185 0.03178 -1.32086 D43 -0.87099 0.00007 -0.00001 -0.00364 -0.00371 -0.87470 D44 1.13001 0.00033 -0.00002 0.00231 0.00226 1.13226 D45 -2.98870 0.00036 -0.00006 0.02829 0.02838 -2.96032 D46 1.92736 -0.00004 -0.00002 -0.00302 -0.00299 1.92437 D47 -2.35483 0.00022 -0.00003 0.00294 0.00298 -2.35185 D48 -0.19035 0.00025 -0.00007 0.02892 0.02910 -0.16125 D49 3.01998 0.00008 -0.00006 -0.02291 -0.02313 2.99685 D50 0.03575 0.00003 -0.00010 -0.03525 -0.03527 0.00048 D51 0.29124 -0.00002 -0.00006 -0.03132 -0.03129 0.25995 D52 -2.69298 -0.00008 -0.00011 -0.04366 -0.04343 -2.73641 D53 1.03051 0.00001 0.00000 -0.02382 -0.02385 1.00667 D54 -1.08316 -0.00002 0.00000 -0.02328 -0.02331 -1.10647 D55 3.13334 0.00001 -0.00001 -0.02508 -0.02511 3.10823 D56 -0.80712 0.00007 0.00001 -0.01076 -0.01088 -0.81801 D57 -2.92080 0.00003 0.00001 -0.01022 -0.01034 -2.93114 D58 1.29571 0.00007 0.00001 -0.01202 -0.01215 1.28356 D59 -3.06552 -0.00018 0.00005 -0.04527 -0.04507 -3.11059 D60 1.10399 -0.00021 0.00005 -0.04473 -0.04453 1.05946 D61 -0.96269 -0.00018 0.00005 -0.04653 -0.04633 -1.00902 D62 -0.92876 0.00022 -0.00002 0.02827 0.02841 -0.90035 D63 -3.04736 0.00008 0.00001 0.01724 0.01737 -3.02999 D64 1.17966 0.00003 0.00002 0.01202 0.01217 1.19182 D65 1.00047 -0.00003 -0.00002 0.00357 0.00331 1.00379 D66 -1.11813 -0.00017 0.00001 -0.00746 -0.00772 -1.12585 D67 3.10889 -0.00022 0.00002 -0.01268 -0.01293 3.09596 D68 -3.06762 0.00010 -0.00001 0.02622 0.02636 -3.04127 D69 1.09696 -0.00004 0.00002 0.01520 0.01532 1.11228 D70 -0.95921 -0.00009 0.00002 0.00997 0.01011 -0.94910 D71 -1.70613 0.00019 -0.00011 0.03131 0.03150 -1.67463 D72 1.67164 0.00040 -0.00003 0.08216 0.08171 1.75335 D73 0.40083 0.00010 -0.00005 0.01379 0.01396 0.41479 D74 -2.50458 0.00031 0.00003 0.06465 0.06417 -2.44041 D75 2.37454 0.00010 -0.00006 0.02244 0.02291 2.39745 D76 -0.53088 0.00031 0.00002 0.07330 0.07311 -0.45776 D77 -2.40688 -0.00027 -0.00008 -0.06269 -0.06233 -2.46921 D78 -0.20254 -0.00005 -0.00010 -0.05538 -0.05526 -0.25780 D79 1.83814 -0.00031 -0.00015 -0.05546 -0.05532 1.78282 D80 0.96732 -0.00003 -0.00002 -0.00939 -0.00894 0.95838 D81 -3.11152 0.00019 -0.00003 -0.00208 -0.00188 -3.11340 D82 -1.07085 -0.00007 -0.00009 -0.00216 -0.00193 -1.07278 D83 1.85251 0.00023 0.00002 0.00399 0.00357 1.85608 D84 -0.31562 0.00004 0.00004 0.00597 0.00586 -0.30977 D85 -2.36410 0.00010 0.00006 0.00940 0.00903 -2.35507 D86 -1.13618 0.00015 -0.00002 -0.00903 -0.00919 -1.14537 D87 2.97887 -0.00004 -0.00001 -0.00705 -0.00690 2.97197 D88 0.93039 0.00002 0.00002 -0.00361 -0.00373 0.92666 D89 -0.89657 0.00019 0.00006 0.06500 0.06497 -0.83160 D90 -3.11165 0.00018 0.00003 0.04141 0.04128 -3.07037 D91 1.12621 -0.00002 0.00002 0.04115 0.04122 1.16743 D92 1.27639 0.00007 0.00003 0.05506 0.05488 1.33127 D93 -0.93869 0.00007 0.00000 0.03147 0.03119 -0.90751 D94 -2.98401 -0.00014 -0.00001 0.03122 0.03113 -2.95289 D95 -2.99533 0.00023 0.00004 0.06945 0.06949 -2.92584 D96 1.07277 0.00023 0.00000 0.04585 0.04580 1.11857 D97 -0.97256 0.00002 0.00000 0.04560 0.04574 -0.92681 D98 1.08189 -0.00049 -0.00004 -0.10305 -0.10342 0.97847 D99 -1.16324 -0.00058 -0.00002 -0.09504 -0.09511 -1.25835 D100 2.99979 -0.00040 -0.00006 -0.09508 -0.09516 2.90463 D101 -2.97638 0.00000 0.00000 -0.06161 -0.06172 -3.03810 D102 1.06167 -0.00008 0.00002 -0.05361 -0.05341 1.00826 D103 -1.05849 0.00010 -0.00002 -0.05365 -0.05346 -1.11195 D104 -0.93960 -0.00005 0.00002 -0.06396 -0.06405 -1.00365 D105 3.09846 -0.00014 0.00004 -0.05595 -0.05574 3.04272 D106 0.97830 0.00004 0.00000 -0.05599 -0.05579 0.92251 D107 1.69250 0.00016 -0.00003 0.08308 0.08274 1.77524 D108 -2.44854 -0.00010 0.00003 0.04418 0.04465 -2.40390 D109 -0.42006 -0.00012 0.00000 0.03608 0.03506 -0.38500 D110 -0.54498 0.00016 0.00001 0.06010 0.06030 -0.48468 D111 1.59716 -0.00010 0.00008 0.02119 0.02221 1.61936 D112 -2.65754 -0.00012 0.00005 0.01309 0.01262 -2.64492 D113 -2.56401 0.00018 -0.00002 0.06550 0.06557 -2.49844 D114 -0.42187 -0.00007 0.00004 0.02659 0.02747 -0.39439 D115 1.60662 -0.00009 0.00001 0.01849 0.01788 1.62450 D116 -2.67135 -0.00020 -0.00004 0.00847 0.00888 -2.66247 D117 -0.52965 -0.00003 -0.00002 0.01979 0.02006 -0.50958 D118 1.49246 -0.00008 -0.00002 0.01790 0.01817 1.51063 D119 -0.48365 -0.00015 -0.00003 -0.00316 -0.00300 -0.48664 D120 1.65806 0.00002 -0.00001 0.00816 0.00819 1.66625 D121 -2.60302 -0.00003 -0.00001 0.00627 0.00629 -2.59673 D122 1.65703 -0.00016 0.00006 -0.00485 -0.00450 1.65253 D123 -2.48445 0.00000 0.00007 0.00647 0.00668 -2.47777 D124 -0.46234 -0.00004 0.00008 0.00458 0.00479 -0.45756 D125 -0.94644 -0.00001 0.00004 -0.03272 -0.03268 -0.97912 D126 -3.02052 -0.00004 0.00006 -0.03597 -0.03591 -3.05643 D127 1.13127 -0.00009 0.00004 -0.03887 -0.03884 1.09243 D128 -2.96373 0.00005 0.00000 -0.01995 -0.02005 -2.98378 D129 1.24537 0.00002 0.00002 -0.02320 -0.02328 1.22210 D130 -0.88602 -0.00004 0.00000 -0.02611 -0.02621 -0.91223 D131 1.17605 -0.00007 -0.00003 -0.03558 -0.03551 1.14053 D132 -0.89803 -0.00010 -0.00001 -0.03883 -0.03874 -0.93677 D133 -3.02943 -0.00016 -0.00003 -0.04173 -0.04167 -3.07110 D134 -0.48879 -0.00001 -0.00001 -0.02684 -0.02722 -0.51601 D135 1.62219 -0.00006 0.00001 -0.03695 -0.03729 1.58490 D136 -2.63951 0.00001 -0.00001 -0.02972 -0.03010 -2.66960 D137 -2.61043 -0.00006 -0.00008 -0.00451 -0.00554 -2.61597 D138 -0.49945 -0.00010 -0.00005 -0.01461 -0.01561 -0.51506 D139 1.52203 -0.00004 -0.00007 -0.00739 -0.00842 1.51362 D140 1.67740 0.00009 0.00003 0.00247 0.00361 1.68101 D141 -2.49480 0.00005 0.00006 -0.00763 -0.00646 -2.50126 D142 -0.47332 0.00011 0.00003 -0.00041 0.00073 -0.47258 D143 2.62048 0.00028 0.00002 0.12091 0.12043 2.74091 D144 -1.50547 0.00008 0.00000 0.11547 0.11529 -1.39018 D145 0.51099 0.00023 -0.00007 0.12711 0.12672 0.63771 D146 -2.17302 -0.00059 0.00004 -0.13723 -0.13732 -2.31034 D147 1.94889 -0.00059 0.00010 -0.17878 -0.17890 1.76998 D148 -0.10948 -0.00036 0.00010 -0.14808 -0.14822 -0.25769 D149 1.08951 -0.00003 0.00000 -0.02358 -0.02365 1.06586 D150 -3.07152 -0.00004 0.00001 -0.02056 -0.02047 -3.09199 D151 -1.05761 -0.00005 -0.00001 -0.01903 -0.01897 -1.07658 D152 -1.02671 -0.00004 -0.00002 -0.02416 -0.02420 -1.05091 D153 1.09545 -0.00005 -0.00001 -0.02114 -0.02101 1.07444 D154 3.10936 -0.00006 -0.00002 -0.01961 -0.01952 3.08984 D155 -3.05878 0.00011 -0.00001 0.00205 0.00177 -3.05701 D156 -0.93663 0.00010 0.00000 0.00507 0.00495 -0.93167 D157 1.07728 0.00009 -0.00002 0.00660 0.00645 1.08373 D158 -0.55883 0.00012 0.00005 0.02958 0.02994 -0.52890 D159 -2.72198 -0.00005 0.00003 0.01039 0.01077 -2.71121 D160 1.55345 0.00001 0.00003 0.02770 0.02791 1.58136 D161 -2.67978 0.00012 0.00002 0.02407 0.02416 -2.65562 D162 1.44025 -0.00005 0.00000 0.00488 0.00500 1.44525 D163 -0.56751 0.00001 0.00000 0.02219 0.02214 -0.54537 D164 1.57617 0.00009 0.00005 0.02683 0.02696 1.60313 D165 -0.58698 -0.00008 0.00003 0.00764 0.00780 -0.57918 D166 -2.59474 -0.00002 0.00003 0.02495 0.02494 -2.56980 D167 -0.85042 -0.00015 -0.00001 -0.06071 -0.05941 -0.90983 D168 -2.94154 -0.00007 0.00000 -0.06452 -0.06414 -3.00568 D169 1.26883 -0.00003 -0.00002 -0.05896 -0.05856 1.21027 D170 0.85117 -0.00022 0.00003 -0.03594 -0.03663 0.81454 D171 -1.25536 0.00001 -0.00001 -0.00973 -0.01015 -1.26551 D172 2.90024 0.00009 -0.00002 0.00039 -0.00035 2.89988 D173 2.88983 0.00000 -0.00001 -0.01041 -0.01059 2.87924 D174 0.78331 0.00023 -0.00005 0.01580 0.01589 0.79920 D175 -1.34428 0.00031 -0.00007 0.02592 0.02569 -1.31860 D176 -1.25765 -0.00015 0.00001 -0.02157 -0.02162 -1.27928 D177 2.91901 0.00008 -0.00003 0.00464 0.00486 2.92387 D178 0.79142 0.00016 -0.00004 0.01476 0.01466 0.80607 D179 -0.44375 0.00037 -0.00010 0.11994 0.11917 -0.32459 D180 1.67274 0.00023 -0.00007 0.10608 0.10534 1.77808 D181 -2.54636 0.00027 -0.00006 0.10159 0.10094 -2.44543 Item Value Threshold Converged? Maximum Force 0.001001 0.000450 NO RMS Force 0.000201 0.000300 YES Maximum Displacement 0.561546 0.001800 NO RMS Displacement 0.108508 0.001200 NO Predicted change in Energy=-1.853096D-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 3.299184 -0.310462 1.800579 2 6 0 2.439040 -1.476829 1.249580 3 6 0 3.666179 0.525089 0.549250 4 6 0 2.423601 -1.204522 -0.243375 5 6 0 3.762302 -0.548223 -0.585329 6 6 0 2.632968 1.655649 0.250569 7 6 0 1.311695 1.359993 -0.490250 8 8 0 1.284120 1.555407 -1.703346 9 6 0 1.323510 -1.138567 -1.005729 10 1 0 1.416593 -0.803285 -2.037945 11 6 0 -0.085121 -1.320480 -0.523760 12 6 0 -0.865110 0.040369 -0.465911 13 6 0 -0.057113 1.194019 0.242139 14 6 0 -2.326974 -0.077618 0.133333 15 6 0 -2.423393 0.400714 1.618754 16 6 0 -1.124173 0.196733 2.390374 17 6 0 0.043100 0.989120 1.777907 18 6 0 -0.726471 2.580807 -0.033424 19 1 0 -0.958075 0.341740 -1.515682 20 16 0 -3.466291 0.961732 -0.901627 21 6 0 -4.964301 0.040945 -0.423065 22 6 0 -4.682076 -1.432524 -0.675849 23 16 0 -3.028877 -1.852241 0.013816 24 6 0 4.969249 -1.496929 -0.353381 25 6 0 3.933428 0.060641 -1.986393 26 1 0 4.210253 -0.684970 2.276362 27 1 0 2.771598 0.277834 2.555397 28 1 0 1.444004 -1.513137 1.698211 29 1 0 2.908750 -2.442438 1.462460 30 1 0 4.630987 1.025918 0.689511 31 1 0 3.136898 2.380296 -0.396593 32 1 0 2.399952 2.172058 1.190773 33 1 0 -0.096237 -1.815480 0.447080 34 1 0 -0.624101 -1.973812 -1.215260 35 1 0 -2.669335 1.466761 1.645977 36 1 0 -3.243194 -0.106931 2.132325 37 1 0 -1.264423 0.500798 3.433320 38 1 0 -0.885585 -0.869323 2.422007 39 1 0 0.971716 0.497977 2.054199 40 1 0 0.078186 1.975130 2.255645 41 1 0 -0.071767 3.383803 0.324797 42 1 0 -1.679669 2.689672 0.481789 43 1 0 -0.882452 2.736872 -1.103921 44 1 0 -5.797950 0.394594 -1.035127 45 1 0 -5.193615 0.237548 0.628592 46 1 0 -4.674164 -1.643882 -1.748360 47 1 0 -5.426490 -2.072553 -0.194554 48 1 0 4.948400 -2.019719 0.604133 49 1 0 5.907832 -0.932925 -0.401088 50 1 0 4.996302 -2.258721 -1.139227 51 1 0 3.195089 0.823135 -2.225797 52 1 0 3.881838 -0.719796 -2.751974 53 1 0 4.921230 0.530173 -2.061406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5019652 0.1473869 0.1422285 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 2531.9224998491 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 = 2531.8412156691 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= 1.31D-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= 0.999875 -0.014632 0.005667 0.001735 Ang= -1.81 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 5.88D-15 for 2928. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 2904 990. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2928. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 1982 361. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.86737801 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 -0.001170940 0.004768542 0.000209699 2 6 -0.000601490 -0.000836587 -0.001063885 3 6 0.002140711 0.004702758 -0.002939167 4 6 -0.004621098 -0.003597605 0.001217807 5 6 0.000426799 0.000441289 -0.000231025 6 6 0.002994940 0.002197278 0.001000356 7 6 0.009618472 0.001073937 0.005683988 8 8 0.005928066 -0.003350099 -0.003443633 9 6 -0.004276415 -0.001610506 0.000718490 10 1 -0.002837438 0.001048890 -0.002890011 11 6 0.000594949 -0.000984646 -0.002105886 12 6 0.000391304 0.000187585 0.001233354 13 6 -0.000827284 -0.001505223 0.001520149 14 6 0.001431065 0.000485491 -0.000515855 15 6 0.000299137 0.001470678 -0.001655880 16 6 -0.002831074 -0.000546892 0.000172965 17 6 0.001232229 0.001916462 0.000145804 18 6 -0.000830967 0.001955537 0.001800510 19 1 0.001767492 0.000344090 -0.001804907 20 16 -0.000008174 -0.002798735 0.003463233 21 6 0.001695231 -0.001853647 -0.001216570 22 6 -0.001210896 -0.000605428 0.000641844 23 16 0.000719309 0.004645973 0.000543032 24 6 0.001051798 -0.000955609 0.000111539 25 6 -0.000635514 -0.000268526 0.000303353 26 1 0.000584203 -0.000237688 -0.000621815 27 1 -0.000016873 0.001474889 0.000912045 28 1 -0.000879615 0.000392513 0.001314732 29 1 -0.000795534 -0.000458054 -0.000375506 30 1 0.000302986 0.000451084 -0.000056283 31 1 0.001197472 -0.001625442 -0.000889924 32 1 -0.001405389 0.000621282 0.000742706 33 1 0.000216024 -0.000525798 -0.002141430 34 1 0.000832945 -0.000456257 -0.000979932 35 1 -0.000980945 -0.001076921 0.000937752 36 1 -0.001566083 -0.001481075 0.001682934 37 1 -0.000184109 -0.000415856 0.000096366 38 1 -0.003223924 -0.000425558 -0.000001044 39 1 0.000069086 -0.000960730 0.000938502 40 1 -0.000080177 0.000315429 0.001430264 41 1 -0.000359467 0.000147358 -0.000391783 42 1 -0.000408466 0.000214632 0.000090726 43 1 -0.001081177 0.000063301 -0.000950556 44 1 0.000597685 -0.000002102 0.000615099 45 1 -0.000832094 -0.001020628 0.000021615 46 1 0.000671840 -0.000347039 -0.000497551 47 1 -0.000065990 0.000586273 -0.000760919 48 1 0.000225088 -0.000141238 -0.000600090 49 1 0.000300177 -0.000597089 -0.000110980 50 1 0.000304641 -0.000272803 0.000236693 51 1 -0.001679096 -0.000852935 -0.001000602 52 1 -0.000961408 -0.000174083 0.000274054 53 1 -0.001222011 0.000479527 -0.000814376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009618472 RMS 0.001777123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009674315 RMS 0.002031847 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 7 8 9 10 12 11 14 13 DE= 3.87D-03 DEPred=-1.85D-03 R=-2.09D+00 Trust test=-2.09D+00 RLast= 6.00D-01 DXMaxT set to 1.19D-01 ITU= -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.87384. Iteration 1 RMS(Cart)= 0.09351358 RMS(Int)= 0.00288668 Iteration 2 RMS(Cart)= 0.00521955 RMS(Int)= 0.00005775 Iteration 3 RMS(Cart)= 0.00000920 RMS(Int)= 0.00005755 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92991 0.00344 0.01488 0.00000 0.01485 2.94476 R2 2.92673 0.00104 0.00335 0.00000 0.00333 2.93006 R3 2.06722 -0.00037 -0.00148 0.00000 -0.00148 2.06574 R4 2.06507 -0.00063 -0.00023 0.00000 -0.00023 2.06484 R5 2.86797 0.00021 0.00130 0.00000 0.00130 2.86927 R6 2.06377 -0.00145 -0.00323 0.00000 -0.00323 2.06054 R7 2.06866 0.00070 0.00189 0.00000 0.00189 2.07055 R8 2.95699 0.00813 0.01414 0.00000 0.01414 2.97113 R9 2.94876 0.00967 0.02000 0.00000 0.02000 2.96876 R10 2.07126 0.00045 0.00045 0.00000 0.00045 2.07171 R11 2.89059 0.00268 -0.00233 0.00000 -0.00232 2.88827 R12 2.53233 0.00048 -0.00075 0.00000 -0.00077 2.53156 R13 2.93399 -0.00270 -0.00549 0.00000 -0.00549 2.92850 R14 2.90488 -0.00175 -0.00579 0.00000 -0.00579 2.89909 R15 2.91654 0.00447 0.01026 0.00000 0.01027 2.92682 R16 2.06826 -0.00079 -0.00230 0.00000 -0.00230 2.06596 R17 2.07436 -0.00128 -0.00224 0.00000 -0.00224 2.07213 R18 2.32256 -0.00194 -0.00453 0.00000 -0.00453 2.31803 R19 2.95038 -0.00222 0.00188 0.00000 0.00189 2.95227 R20 2.05846 -0.00329 -0.00461 0.00000 -0.00461 2.05385 R21 2.83435 0.00108 -0.00334 0.00000 -0.00334 2.83101 R22 2.96611 0.00367 -0.00081 0.00000 -0.00081 2.96530 R23 2.05944 0.00177 0.00300 0.00000 0.00300 2.06244 R24 2.06622 -0.00027 -0.00180 0.00000 -0.00180 2.06442 R25 2.97900 0.00355 -0.00148 0.00000 -0.00145 2.97756 R26 2.99393 -0.00311 -0.00283 0.00000 -0.00285 2.99107 R27 2.07137 -0.00159 -0.00482 0.00000 -0.00482 2.06655 R28 2.93402 -0.00186 -0.00300 0.00000 -0.00299 2.93103 R29 2.95617 -0.00302 -0.00689 0.00000 -0.00689 2.94928 R30 2.95461 -0.00409 -0.00582 0.00000 -0.00585 2.94876 R31 3.50972 0.00423 0.02320 0.00000 0.02327 3.53299 R32 3.61340 -0.00284 -0.01189 0.00000 -0.01180 3.60160 R33 2.88143 0.00145 0.00754 0.00000 0.00755 2.88898 R34 2.06809 -0.00079 -0.00285 0.00000 -0.00285 2.06525 R35 2.06450 -0.00038 -0.00168 0.00000 -0.00168 2.06283 R36 2.90644 0.00312 0.01064 0.00000 0.01065 2.91710 R37 2.06997 -0.00031 -0.00073 0.00000 -0.00073 2.06924 R38 2.06525 0.00313 0.00517 0.00000 0.00517 2.07042 R39 2.05267 -0.00083 -0.00214 0.00000 -0.00214 2.05053 R40 2.07154 -0.00011 -0.00072 0.00000 -0.00072 2.07082 R41 2.07161 -0.00014 -0.00079 0.00000 -0.00079 2.07082 R42 2.05788 -0.00036 -0.00025 0.00000 -0.00025 2.05763 R43 2.06547 -0.00084 -0.00257 0.00000 -0.00257 2.06290 R44 3.44372 0.00201 0.00975 0.00000 0.00972 3.45344 R45 2.87503 0.00107 0.00079 0.00000 0.00068 2.87572 R46 2.06548 0.00044 0.00158 0.00000 0.00158 2.06705 R47 2.06769 -0.00063 -0.00174 0.00000 -0.00174 2.06596 R48 3.47672 0.00160 -0.00333 0.00000 -0.00337 3.47335 R49 2.06579 -0.00049 -0.00112 0.00000 -0.00112 2.06467 R50 2.06615 0.00032 0.00138 0.00000 0.00138 2.06753 R51 2.06195 0.00045 0.00076 0.00000 0.00076 2.06271 R52 2.07122 -0.00049 -0.00093 0.00000 -0.00093 2.07029 R53 2.06890 -0.00002 -0.00005 0.00000 -0.00005 2.06885 R54 2.05612 -0.00103 -0.00062 0.00000 -0.00062 2.05550 R55 2.06824 0.00094 0.00225 0.00000 0.00225 2.07049 R56 2.07168 -0.00017 -0.00118 0.00000 -0.00118 2.07050 A1 1.82366 0.00146 0.00406 0.00000 0.00405 1.82771 A2 1.93806 -0.00080 0.00090 0.00000 0.00090 1.93896 A3 1.96343 0.00078 0.00398 0.00000 0.00399 1.96741 A4 1.91639 0.00088 0.00603 0.00000 0.00603 1.92241 A5 1.96280 -0.00210 -0.00876 0.00000 -0.00875 1.95405 A6 1.86082 -0.00024 -0.00586 0.00000 -0.00586 1.85496 A7 1.79288 0.00113 0.00370 0.00000 0.00372 1.79660 A8 1.96545 0.00015 0.00815 0.00000 0.00815 1.97360 A9 1.93523 0.00007 0.00032 0.00000 0.00030 1.93554 A10 1.98319 0.00003 -0.00270 0.00000 -0.00270 1.98049 A11 1.93257 -0.00131 -0.00571 0.00000 -0.00571 1.92686 A12 1.85640 -0.00010 -0.00375 0.00000 -0.00374 1.85266 A13 1.80322 -0.00363 -0.01398 0.00000 -0.01397 1.78925 A14 1.96994 0.00023 0.01014 0.00000 0.01015 1.98010 A15 1.93019 -0.00010 -0.00327 0.00000 -0.00326 1.92693 A16 1.98106 0.00420 0.01828 0.00000 0.01829 1.99935 A17 1.93065 0.00096 -0.00164 0.00000 -0.00163 1.92902 A18 1.85072 -0.00157 -0.00953 0.00000 -0.00956 1.84116 A19 1.86293 -0.00142 -0.00626 0.00000 -0.00627 1.85666 A20 2.18563 0.00490 0.01779 0.00000 0.01773 2.20336 A21 2.17750 -0.00366 -0.01320 0.00000 -0.01313 2.16437 A22 1.64932 0.00159 0.01491 0.00000 0.01490 1.66422 A23 1.93752 -0.00146 -0.01095 0.00000 -0.01094 1.92658 A24 1.97797 0.00182 0.02210 0.00000 0.02207 2.00004 A25 1.96575 -0.00005 -0.00130 0.00000 -0.00131 1.96445 A26 2.06136 -0.00151 -0.02012 0.00000 -0.02007 2.04129 A27 1.86675 -0.00026 -0.00295 0.00000 -0.00293 1.86382 A28 2.11757 0.00173 0.02225 0.00000 0.02240 2.13997 A29 1.86295 0.00443 0.00980 0.00000 0.00976 1.87271 A30 1.89384 -0.00458 -0.01646 0.00000 -0.01651 1.87733 A31 1.81026 -0.00427 -0.01392 0.00000 -0.01396 1.79631 A32 1.89602 0.00273 -0.00278 0.00000 -0.00282 1.89320 A33 1.86786 -0.00006 -0.00018 0.00000 -0.00016 1.86770 A34 2.05163 0.00185 0.00801 0.00000 0.00801 2.05964 A35 2.14809 0.00805 0.01731 0.00000 0.01742 2.16551 A36 2.04906 -0.00928 -0.01514 0.00000 -0.01511 2.03395 A37 2.07612 -0.00364 -0.01285 0.00000 -0.01281 2.06331 A38 2.19224 0.00544 0.01383 0.00000 0.01376 2.20601 A39 2.00655 -0.00195 -0.00220 0.00000 -0.00216 2.00438 A40 1.95346 0.00351 -0.00061 0.00000 -0.00048 1.95298 A41 1.92936 0.00103 0.00897 0.00000 0.00891 1.93827 A42 1.90943 -0.00147 0.00738 0.00000 0.00735 1.91678 A43 1.93467 -0.00364 -0.00324 0.00000 -0.00326 1.93142 A44 1.87172 0.00013 -0.00739 0.00000 -0.00744 1.86428 A45 1.86185 0.00027 -0.00580 0.00000 -0.00577 1.85608 A46 1.97832 0.00104 0.00219 0.00000 0.00233 1.98065 A47 1.99095 -0.00712 -0.02913 0.00000 -0.02922 1.96173 A48 1.81855 0.00420 0.02598 0.00000 0.02597 1.84452 A49 1.93644 0.00435 0.00207 0.00000 0.00209 1.93853 A50 1.84670 -0.00105 0.00328 0.00000 0.00326 1.84996 A51 1.88017 -0.00116 -0.00076 0.00000 -0.00076 1.87941 A52 1.89280 0.00207 0.01416 0.00000 0.01415 1.90695 A53 2.00584 0.00117 0.00711 0.00000 0.00711 2.01295 A54 1.77038 -0.00331 -0.01550 0.00000 -0.01551 1.75487 A55 1.96144 -0.00441 -0.01745 0.00000 -0.01742 1.94402 A56 1.92871 0.00219 0.00718 0.00000 0.00715 1.93586 A57 1.89531 0.00261 0.00544 0.00000 0.00543 1.90074 A58 1.97519 -0.00040 -0.01541 0.00000 -0.01530 1.95989 A59 1.88976 0.00026 0.00586 0.00000 0.00580 1.89555 A60 1.96512 -0.00096 0.00042 0.00000 0.00039 1.96551 A61 1.89693 0.00289 0.03104 0.00000 0.03094 1.92787 A62 1.89724 -0.00131 -0.02290 0.00000 -0.02294 1.87431 A63 1.83315 -0.00028 0.00365 0.00000 0.00384 1.83699 A64 1.96850 -0.00253 -0.00751 0.00000 -0.00749 1.96101 A65 1.91293 0.00035 -0.00353 0.00000 -0.00354 1.90940 A66 1.92915 -0.00135 -0.02103 0.00000 -0.02104 1.90811 A67 1.88516 0.00206 0.01277 0.00000 0.01277 1.89793 A68 1.91701 0.00165 0.01410 0.00000 0.01413 1.93113 A69 1.84658 0.00007 0.00641 0.00000 0.00644 1.85303 A70 1.95652 0.00251 -0.00074 0.00000 -0.00075 1.95577 A71 1.91303 -0.00080 -0.00371 0.00000 -0.00373 1.90930 A72 1.90832 -0.00115 0.00060 0.00000 0.00063 1.90895 A73 1.91061 -0.00064 0.00023 0.00000 0.00023 1.91084 A74 1.92665 -0.00065 0.00326 0.00000 0.00327 1.92992 A75 1.84540 0.00060 0.00036 0.00000 0.00035 1.84576 A76 1.99643 -0.00052 -0.01272 0.00000 -0.01267 1.98376 A77 1.94599 -0.00044 -0.00889 0.00000 -0.00892 1.93707 A78 1.89066 -0.00067 0.00100 0.00000 0.00100 1.89166 A79 1.89081 -0.00062 0.00508 0.00000 0.00512 1.89593 A80 1.89036 0.00233 0.01234 0.00000 0.01230 1.90266 A81 1.84262 0.00005 0.00497 0.00000 0.00499 1.84761 A82 1.91373 -0.00028 -0.00121 0.00000 -0.00121 1.91252 A83 1.96039 -0.00016 0.00108 0.00000 0.00108 1.96147 A84 1.93925 -0.00130 -0.00651 0.00000 -0.00651 1.93273 A85 1.87018 0.00029 -0.00215 0.00000 -0.00215 1.86803 A86 1.87620 0.00099 0.00823 0.00000 0.00823 1.88443 A87 1.90095 0.00057 0.00109 0.00000 0.00109 1.90203 A88 1.64603 0.00013 0.02929 0.00000 0.02979 1.67582 A89 1.86841 -0.00116 -0.00411 0.00000 -0.00406 1.86435 A90 1.89276 0.00020 -0.02027 0.00000 -0.02032 1.87244 A91 1.91123 0.00083 0.01575 0.00000 0.01576 1.92699 A92 1.94100 0.00103 0.00761 0.00000 0.00755 1.94855 A93 1.95260 -0.00074 -0.00607 0.00000 -0.00602 1.94657 A94 1.89678 -0.00013 0.00660 0.00000 0.00660 1.90337 A95 1.90218 0.00068 -0.00780 0.00000 -0.00761 1.89457 A96 1.93008 -0.00069 0.00333 0.00000 0.00326 1.93335 A97 1.94711 -0.00001 0.00136 0.00000 0.00138 1.94849 A98 1.89353 0.00000 0.02116 0.00000 0.02113 1.91467 A99 1.88940 -0.00028 -0.02239 0.00000 -0.02247 1.86693 A100 1.90036 0.00031 0.00415 0.00000 0.00416 1.90452 A101 1.71283 0.00072 0.01450 0.00000 0.01511 1.72793 A102 1.99217 -0.00042 -0.00048 0.00000 -0.00048 1.99169 A103 1.92278 -0.00049 -0.00180 0.00000 -0.00180 1.92097 A104 1.91469 -0.00041 -0.00140 0.00000 -0.00140 1.91329 A105 1.87665 0.00051 0.00165 0.00000 0.00165 1.87831 A106 1.87232 0.00053 0.00190 0.00000 0.00190 1.87422 A107 1.88142 0.00038 0.00030 0.00000 0.00030 1.88172 A108 1.98512 -0.00051 -0.00627 0.00000 -0.00627 1.97885 A109 1.92822 -0.00023 -0.00643 0.00000 -0.00642 1.92180 A110 1.90955 -0.00120 0.00122 0.00000 0.00122 1.91077 A111 1.89001 0.00009 -0.00037 0.00000 -0.00036 1.88965 A112 1.87155 0.00170 0.01370 0.00000 0.01370 1.88525 A113 1.87551 0.00025 -0.00120 0.00000 -0.00119 1.87431 D1 0.01631 0.00210 0.01114 0.00000 0.01113 0.02744 D2 -2.12393 0.00126 0.00760 0.00000 0.00759 -2.11634 D3 2.08149 0.00124 0.00669 0.00000 0.00668 2.08817 D4 -2.04864 0.00061 0.00118 0.00000 0.00118 -2.04746 D5 2.09430 -0.00023 -0.00236 0.00000 -0.00236 2.09194 D6 0.01654 -0.00025 -0.00327 0.00000 -0.00327 0.01326 D7 2.15055 0.00094 0.00535 0.00000 0.00534 2.15589 D8 0.01031 0.00010 0.00180 0.00000 0.00180 0.01211 D9 -2.06746 0.00008 0.00089 0.00000 0.00089 -2.06657 D10 -0.56204 -0.00105 -0.00257 0.00000 -0.00257 -0.56461 D11 1.58476 0.00181 0.01615 0.00000 0.01617 1.60093 D12 -2.62836 -0.00010 0.00845 0.00000 0.00845 -2.61991 D13 1.51763 -0.00073 0.00382 0.00000 0.00380 1.52143 D14 -2.61876 0.00213 0.02253 0.00000 0.02255 -2.59621 D15 -0.54869 0.00022 0.01483 0.00000 0.01482 -0.53387 D16 -2.69669 -0.00177 -0.00508 0.00000 -0.00509 -2.70178 D17 -0.54989 0.00109 0.01363 0.00000 0.01365 -0.53624 D18 1.52018 -0.00082 0.00593 0.00000 0.00593 1.52610 D19 0.55828 -0.00107 -0.01203 0.00000 -0.01203 0.54625 D20 -2.23876 0.00049 -0.00343 0.00000 -0.00347 -2.24223 D21 2.68653 -0.00013 -0.00113 0.00000 -0.00111 2.68541 D22 -0.11051 0.00142 0.00747 0.00000 0.00745 -0.10306 D23 -1.50877 -0.00118 -0.01180 0.00000 -0.01179 -1.52057 D24 1.97738 0.00038 -0.00320 0.00000 -0.00323 1.97414 D25 0.85371 0.00094 0.00224 0.00000 0.00224 0.85595 D26 -1.17677 0.00066 -0.00013 0.00000 -0.00013 -1.17691 D27 3.00519 0.00078 -0.00367 0.00000 -0.00369 3.00150 D28 -1.28569 0.00074 -0.01102 0.00000 -0.01105 -1.29674 D29 2.96700 0.00046 -0.01339 0.00000 -0.01342 2.95359 D30 0.86579 0.00058 -0.01693 0.00000 -0.01698 0.84881 D31 2.91972 -0.00075 -0.00994 0.00000 -0.00995 2.90977 D32 0.88923 -0.00103 -0.01231 0.00000 -0.01232 0.87691 D33 -1.21199 -0.00091 -0.01585 0.00000 -0.01588 -1.22787 D34 -1.41715 -0.00234 -0.03071 0.00000 -0.03075 -1.44790 D35 2.80252 -0.00152 -0.03559 0.00000 -0.03560 2.76693 D36 0.79494 -0.00147 -0.03224 0.00000 -0.03223 0.76271 D37 0.62721 -0.00396 -0.02862 0.00000 -0.02867 0.59854 D38 -1.43630 -0.00314 -0.03351 0.00000 -0.03352 -1.46982 D39 2.83930 -0.00309 -0.03015 0.00000 -0.03015 2.80915 D40 2.75024 -0.00130 -0.02624 0.00000 -0.02628 2.72396 D41 0.68672 -0.00048 -0.03112 0.00000 -0.03113 0.65559 D42 -1.32086 -0.00043 -0.02777 0.00000 -0.02776 -1.34862 D43 -0.87470 -0.00029 0.00324 0.00000 0.00325 -0.87145 D44 1.13226 -0.00115 -0.00197 0.00000 -0.00197 1.13029 D45 -2.96032 -0.00292 -0.02480 0.00000 -0.02482 -2.98514 D46 1.92437 0.00031 0.00261 0.00000 0.00261 1.92698 D47 -2.35185 -0.00055 -0.00260 0.00000 -0.00261 -2.35446 D48 -0.16125 -0.00233 -0.02543 0.00000 -0.02546 -0.18671 D49 2.99685 0.00041 0.02021 0.00000 0.02023 3.01708 D50 0.00048 0.00193 0.03082 0.00000 0.03081 0.03129 D51 0.25995 0.00136 0.02734 0.00000 0.02733 0.28728 D52 -2.73641 0.00288 0.03795 0.00000 0.03791 -2.69850 D53 1.00667 -0.00002 0.02084 0.00000 0.02084 1.02751 D54 -1.10647 -0.00002 0.02037 0.00000 0.02037 -1.08610 D55 3.10823 0.00007 0.02194 0.00000 0.02194 3.13018 D56 -0.81801 -0.00112 0.00951 0.00000 0.00953 -0.80848 D57 -2.93114 -0.00112 0.00904 0.00000 0.00905 -2.92209 D58 1.28356 -0.00103 0.01062 0.00000 0.01063 1.29419 D59 -3.11059 0.00115 0.03938 0.00000 0.03937 -3.07122 D60 1.05946 0.00115 0.03891 0.00000 0.03889 1.09836 D61 -1.00902 0.00124 0.04049 0.00000 0.04047 -0.96855 D62 -0.90035 -0.00175 -0.02482 0.00000 -0.02484 -0.92519 D63 -3.02999 -0.00133 -0.01518 0.00000 -0.01519 -3.04518 D64 1.19182 -0.00077 -0.01063 0.00000 -0.01065 1.18117 D65 1.00379 0.00065 -0.00290 0.00000 -0.00287 1.00092 D66 -1.12585 0.00107 0.00675 0.00000 0.00678 -1.11907 D67 3.09596 0.00163 0.01130 0.00000 0.01132 3.10728 D68 -3.04127 -0.00088 -0.02303 0.00000 -0.02305 -3.06432 D69 1.11228 -0.00046 -0.01339 0.00000 -0.01340 1.09888 D70 -0.94910 0.00010 -0.00884 0.00000 -0.00885 -0.95795 D71 -1.67463 -0.00472 -0.02753 0.00000 -0.02756 -1.70219 D72 1.75335 -0.00571 -0.07140 0.00000 -0.07136 1.68199 D73 0.41479 -0.00133 -0.01220 0.00000 -0.01222 0.40257 D74 -2.44041 -0.00232 -0.05607 0.00000 -0.05602 -2.49643 D75 2.39745 -0.00230 -0.02002 0.00000 -0.02008 2.37737 D76 -0.45776 -0.00328 -0.06389 0.00000 -0.06387 -0.52163 D77 -2.46921 0.00491 0.05446 0.00000 0.05442 -2.41479 D78 -0.25780 0.00161 0.04829 0.00000 0.04827 -0.20953 D79 1.78282 0.00320 0.04834 0.00000 0.04831 1.83113 D80 0.95838 0.00223 0.00781 0.00000 0.00776 0.96614 D81 -3.11340 -0.00108 0.00164 0.00000 0.00161 -3.11179 D82 -1.07278 0.00052 0.00169 0.00000 0.00165 -1.07113 D83 1.85608 -0.00359 -0.00312 0.00000 -0.00307 1.85301 D84 -0.30977 -0.00217 -0.00512 0.00000 -0.00510 -0.31487 D85 -2.35507 -0.00221 -0.00789 0.00000 -0.00784 -2.36291 D86 -1.14537 -0.00196 0.00803 0.00000 0.00805 -1.13733 D87 2.97197 -0.00054 0.00603 0.00000 0.00601 2.97798 D88 0.92666 -0.00058 0.00326 0.00000 0.00327 0.92994 D89 -0.83160 -0.00165 -0.05678 0.00000 -0.05677 -0.88837 D90 -3.07037 -0.00233 -0.03607 0.00000 -0.03606 -3.10643 D91 1.16743 0.00007 -0.03602 0.00000 -0.03603 1.13140 D92 1.33127 -0.00045 -0.04796 0.00000 -0.04793 1.28334 D93 -0.90751 -0.00113 -0.02725 0.00000 -0.02722 -0.93473 D94 -2.95289 0.00127 -0.02720 0.00000 -0.02719 -2.98008 D95 -2.92584 -0.00199 -0.06073 0.00000 -0.06073 -2.98657 D96 1.11857 -0.00268 -0.04002 0.00000 -0.04002 1.07855 D97 -0.92681 -0.00027 -0.03997 0.00000 -0.03999 -0.96680 D98 0.97847 0.00602 0.09037 0.00000 0.09041 1.06889 D99 -1.25835 0.00615 0.08311 0.00000 0.08312 -1.17523 D100 2.90463 0.00430 0.08315 0.00000 0.08316 2.98779 D101 -3.03810 0.00087 0.05393 0.00000 0.05395 -2.98415 D102 1.00826 0.00100 0.04667 0.00000 0.04665 1.05491 D103 -1.11195 -0.00086 0.04671 0.00000 0.04669 -1.06525 D104 -1.00365 0.00111 0.05597 0.00000 0.05598 -0.94766 D105 3.04272 0.00124 0.04871 0.00000 0.04869 3.09141 D106 0.92251 -0.00062 0.04875 0.00000 0.04873 0.97124 D107 1.77524 -0.00242 -0.07230 0.00000 -0.07227 1.70297 D108 -2.40390 0.00115 -0.03901 0.00000 -0.03907 -2.44296 D109 -0.38500 0.00042 -0.03063 0.00000 -0.03052 -0.41552 D110 -0.48468 -0.00160 -0.05269 0.00000 -0.05272 -0.53740 D111 1.61936 0.00197 -0.01941 0.00000 -0.01951 1.59985 D112 -2.64492 0.00124 -0.01103 0.00000 -0.01096 -2.65589 D113 -2.49844 -0.00200 -0.05730 0.00000 -0.05731 -2.55575 D114 -0.39439 0.00157 -0.02401 0.00000 -0.02410 -0.41850 D115 1.62450 0.00084 -0.01563 0.00000 -0.01555 1.60895 D116 -2.66247 0.00148 -0.00776 0.00000 -0.00781 -2.67028 D117 -0.50958 -0.00010 -0.01753 0.00000 -0.01757 -0.52715 D118 1.51063 -0.00068 -0.01588 0.00000 -0.01591 1.49472 D119 -0.48664 0.00154 0.00262 0.00000 0.00260 -0.48405 D120 1.66625 -0.00004 -0.00716 0.00000 -0.00716 1.65908 D121 -2.59673 -0.00062 -0.00550 0.00000 -0.00550 -2.60223 D122 1.65253 0.00323 0.00394 0.00000 0.00390 1.65643 D123 -2.47777 0.00165 -0.00584 0.00000 -0.00585 -2.48362 D124 -0.45756 0.00107 -0.00418 0.00000 -0.00420 -0.46175 D125 -0.97912 0.00026 0.02856 0.00000 0.02856 -0.95056 D126 -3.05643 0.00018 0.03138 0.00000 0.03138 -3.02505 D127 1.09243 0.00050 0.03394 0.00000 0.03394 1.12637 D128 -2.98378 -0.00129 0.01752 0.00000 0.01753 -2.96625 D129 1.22210 -0.00137 0.02034 0.00000 0.02035 1.24245 D130 -0.91223 -0.00105 0.02290 0.00000 0.02291 -0.88932 D131 1.14053 0.00104 0.03103 0.00000 0.03102 1.17156 D132 -0.93677 0.00097 0.03385 0.00000 0.03384 -0.90293 D133 -3.07110 0.00128 0.03641 0.00000 0.03640 -3.03470 D134 -0.51601 0.00060 0.02379 0.00000 0.02383 -0.49218 D135 1.58490 0.00179 0.03259 0.00000 0.03263 1.61753 D136 -2.66960 0.00130 0.02630 0.00000 0.02634 -2.64326 D137 -2.61597 -0.00147 0.00484 0.00000 0.00494 -2.61103 D138 -0.51506 -0.00028 0.01364 0.00000 0.01374 -0.50132 D139 1.51362 -0.00077 0.00736 0.00000 0.00746 1.52107 D140 1.68101 -0.00196 -0.00315 0.00000 -0.00327 1.67774 D141 -2.50126 -0.00077 0.00565 0.00000 0.00553 -2.49574 D142 -0.47258 -0.00126 -0.00064 0.00000 -0.00076 -0.47334 D143 2.74091 -0.00062 -0.10524 0.00000 -0.10519 2.63573 D144 -1.39018 0.00083 -0.10075 0.00000 -0.10073 -1.49091 D145 0.63771 0.00052 -0.11073 0.00000 -0.11072 0.52700 D146 -2.31034 -0.00009 0.12000 0.00000 0.12002 -2.19032 D147 1.76998 0.00213 0.15633 0.00000 0.15637 1.92635 D148 -0.25769 -0.00045 0.12952 0.00000 0.12956 -0.12813 D149 1.06586 0.00099 0.02067 0.00000 0.02068 1.08653 D150 -3.09199 0.00131 0.01788 0.00000 0.01787 -3.07411 D151 -1.07658 0.00094 0.01658 0.00000 0.01657 -1.06001 D152 -1.05091 0.00075 0.02115 0.00000 0.02115 -1.02976 D153 1.07444 0.00106 0.01836 0.00000 0.01835 1.09278 D154 3.08984 0.00069 0.01705 0.00000 0.01704 3.10688 D155 -3.05701 -0.00134 -0.00154 0.00000 -0.00152 -3.05853 D156 -0.93167 -0.00103 -0.00433 0.00000 -0.00432 -0.93599 D157 1.08373 -0.00139 -0.00564 0.00000 -0.00562 1.07811 D158 -0.52890 -0.00049 -0.02616 0.00000 -0.02619 -0.55509 D159 -2.71121 0.00094 -0.00941 0.00000 -0.00945 -2.72066 D160 1.58136 0.00000 -0.02439 0.00000 -0.02441 1.55695 D161 -2.65562 -0.00071 -0.02111 0.00000 -0.02112 -2.67675 D162 1.44525 0.00072 -0.00437 0.00000 -0.00438 1.44087 D163 -0.54537 -0.00021 -0.01935 0.00000 -0.01934 -0.56471 D164 1.60313 -0.00069 -0.02356 0.00000 -0.02357 1.57956 D165 -0.57918 0.00074 -0.00682 0.00000 -0.00683 -0.58601 D166 -2.56980 -0.00020 -0.02180 0.00000 -0.02179 -2.59159 D167 -0.90983 0.00062 0.05192 0.00000 0.05178 -0.85805 D168 -3.00568 -0.00006 0.05605 0.00000 0.05601 -2.94967 D169 1.21027 -0.00049 0.05117 0.00000 0.05113 1.26140 D170 0.81454 -0.00057 0.03201 0.00000 0.03209 0.84663 D171 -1.26551 -0.00058 0.00887 0.00000 0.00891 -1.25659 D172 2.89988 -0.00049 0.00031 0.00000 0.00039 2.90027 D173 2.87924 -0.00046 0.00926 0.00000 0.00928 2.88852 D174 0.79920 -0.00047 -0.01389 0.00000 -0.01390 0.78530 D175 -1.31860 -0.00038 -0.02245 0.00000 -0.02243 -1.34103 D176 -1.27928 -0.00042 0.01889 0.00000 0.01890 -1.26037 D177 2.92387 -0.00042 -0.00425 0.00000 -0.00428 2.91959 D178 0.80607 -0.00033 -0.01281 0.00000 -0.01280 0.79327 D179 -0.32459 0.00032 -0.10413 0.00000 -0.10407 -0.42866 D180 1.77808 -0.00011 -0.09205 0.00000 -0.09198 1.68610 D181 -2.44543 0.00010 -0.08820 0.00000 -0.08814 -2.53357 Item Value Threshold Converged? Maximum Force 0.009674 0.000450 NO RMS Force 0.002032 0.000300 NO Maximum Displacement 0.489620 0.001800 NO RMS Displacement 0.094801 0.001200 NO Predicted change in Energy=-2.656025D-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 3.399904 -0.207444 1.757536 2 6 0 2.512620 -1.412215 1.322164 3 6 0 3.687553 0.564910 0.444203 4 6 0 2.414850 -1.236058 -0.182765 5 6 0 3.724868 -0.585744 -0.626582 6 6 0 2.644298 1.700928 0.145668 7 6 0 1.280711 1.424224 -0.534670 8 8 0 1.189755 1.617897 -1.742513 9 6 0 1.287868 -1.221063 -0.906873 10 1 0 1.358065 -0.968583 -1.961657 11 6 0 -0.109388 -1.337228 -0.379138 12 6 0 -0.866169 0.036812 -0.419080 13 6 0 -0.059021 1.217601 0.241937 14 6 0 -2.326647 -0.061294 0.183132 15 6 0 -2.386463 0.407484 1.670269 16 6 0 -1.060523 0.194672 2.400863 17 6 0 0.085663 1.016234 1.773022 18 6 0 -0.757647 2.587602 -0.024104 19 1 0 -0.960094 0.291886 -1.478329 20 16 0 -3.477556 0.966247 -0.872750 21 6 0 -4.975608 -0.028489 -0.547129 22 6 0 -4.597102 -1.483845 -0.780444 23 16 0 -3.030075 -1.831308 0.115103 24 6 0 4.952597 -1.501820 -0.391983 25 6 0 3.803860 -0.102595 -2.080504 26 1 0 4.336271 -0.550100 2.205599 27 1 0 2.915655 0.424795 2.505669 28 1 0 1.543265 -1.431469 1.821093 29 1 0 2.999083 -2.363602 1.564549 30 1 0 4.659873 1.068051 0.501798 31 1 0 3.120317 2.407620 -0.539318 32 1 0 2.461698 2.237491 1.084347 33 1 0 -0.113886 -1.750132 0.631124 34 1 0 -0.682484 -2.031766 -0.997697 35 1 0 -2.640591 1.469804 1.706089 36 1 0 -3.196164 -0.116216 2.181849 37 1 0 -1.176271 0.474175 3.453239 38 1 0 -0.813404 -0.872714 2.402017 39 1 0 1.028557 0.536588 2.014513 40 1 0 0.120645 2.002419 2.249532 41 1 0 -0.094935 3.403859 0.284734 42 1 0 -1.682909 2.697536 0.539276 43 1 0 -0.972367 2.712005 -1.087166 44 1 0 -5.746088 0.305363 -1.248118 45 1 0 -5.327539 0.135676 0.474832 46 1 0 -4.464267 -1.683588 -1.846363 47 1 0 -5.352211 -2.166429 -0.379290 48 1 0 4.977419 -1.970632 0.593437 49 1 0 5.878055 -0.927369 -0.509317 50 1 0 4.959984 -2.304534 -1.136397 51 1 0 3.028152 0.614467 -2.339814 52 1 0 3.726943 -0.954439 -2.765274 53 1 0 4.775941 0.371604 -2.255632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4921625 0.1479097 0.1425854 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 2528.0240405688 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 = 2527.9429932502 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= 0.999998 -0.002011 0.000716 0.000223 Ang= -0.25 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999907 0.012621 -0.004949 -0.001513 Ang= 1.56 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= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2948. Iteration 1 A*A^-1 deviation from orthogonality is 2.61D-15 for 2932 2807. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2948. Iteration 1 A^-1*A deviation from orthogonality is 2.84D-15 for 2004 362. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.87131453 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 0.000240453 0.000378068 -0.000381207 2 6 -0.000287329 -0.000039892 0.000044210 3 6 0.000094512 0.000253279 -0.000040469 4 6 0.000102627 -0.000481742 0.000112158 5 6 0.000029885 0.000089793 0.000151718 6 6 0.000178458 0.000108195 -0.000061957 7 6 0.000463131 -0.000125310 0.000859978 8 8 0.000329835 -0.000138113 -0.000816004 9 6 -0.000511128 0.000040928 0.000074718 10 1 -0.000207133 0.000062234 -0.000294923 11 6 -0.000061084 0.000046488 -0.000101007 12 6 -0.000440111 -0.000038904 -0.000110662 13 6 0.000030359 0.000504191 0.000477602 14 6 0.001087346 -0.000358832 -0.000361088 15 6 0.000269600 -0.000174898 -0.000112253 16 6 -0.000332594 0.000054392 -0.000168673 17 6 0.000241030 -0.000057405 0.000076212 18 6 0.000152849 0.000111884 0.000047730 19 1 0.000152295 0.000031296 -0.000156046 20 16 -0.000355819 -0.000126461 0.000284246 21 6 0.000090492 -0.000048019 0.000342067 22 6 0.000280507 -0.000288920 -0.000804841 23 16 -0.000879396 0.000386500 0.000759201 24 6 -0.000076784 -0.000042933 0.000116415 25 6 -0.000039214 -0.000096685 -0.000056334 26 1 0.000066821 -0.000094078 0.000104827 27 1 0.000032585 0.000155573 -0.000080281 28 1 -0.000084287 -0.000097464 0.000219383 29 1 -0.000084352 -0.000108305 -0.000259515 30 1 0.000017679 0.000001200 0.000045535 31 1 0.000167532 -0.000184473 -0.000036161 32 1 -0.000154075 0.000054823 0.000070410 33 1 -0.000064556 0.000037688 -0.000167129 34 1 0.000228894 0.000123262 0.000013918 35 1 -0.000064883 -0.000023608 0.000119534 36 1 -0.000104237 -0.000043151 0.000131630 37 1 -0.000012895 -0.000046753 0.000002309 38 1 -0.000194868 -0.000085416 0.000073031 39 1 -0.000048396 0.000181315 0.000008191 40 1 0.000023069 0.000091131 0.000206751 41 1 0.000006726 -0.000044741 0.000030702 42 1 -0.000163479 0.000052466 0.000069193 43 1 -0.000045528 0.000209791 -0.000029714 44 1 0.000008667 -0.000149850 -0.000266405 45 1 -0.000045054 -0.000022757 0.000001101 46 1 -0.000026961 0.000090954 -0.000044509 47 1 0.000177571 -0.000183045 0.000048606 48 1 0.000028844 0.000027592 0.000054214 49 1 0.000002622 -0.000090147 0.000066989 50 1 0.000019643 -0.000056638 -0.000029122 51 1 -0.000100003 0.000064277 -0.000148964 52 1 -0.000150335 0.000052617 0.000054450 53 1 0.000010466 0.000038601 -0.000139761 ------------------------------------------------------------------- Cartesian Forces: Max 0.001087346 RMS 0.000240848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000706003 RMS 0.000163389 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 Update second derivatives using D2CorX and points 7 8 9 10 12 11 14 13 15 ITU= 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00006 0.00235 0.00248 0.00292 0.00354 Eigenvalues --- 0.00453 0.00490 0.00683 0.00882 0.01060 Eigenvalues --- 0.01328 0.01532 0.01750 0.01766 0.02181 Eigenvalues --- 0.02375 0.02529 0.02828 0.02964 0.03476 Eigenvalues --- 0.03597 0.03717 0.03931 0.04000 0.04087 Eigenvalues --- 0.04173 0.04298 0.04361 0.04541 0.04646 Eigenvalues --- 0.04819 0.04937 0.05035 0.05110 0.05153 Eigenvalues --- 0.05211 0.05274 0.05403 0.05439 0.05460 Eigenvalues --- 0.05586 0.05601 0.05698 0.05753 0.05816 Eigenvalues --- 0.05945 0.06065 0.06274 0.06383 0.06562 Eigenvalues --- 0.06991 0.07116 0.07313 0.07635 0.07916 Eigenvalues --- 0.08059 0.08169 0.08314 0.08504 0.08524 Eigenvalues --- 0.08701 0.08826 0.09227 0.09587 0.09944 Eigenvalues --- 0.10127 0.10706 0.10787 0.10919 0.11103 Eigenvalues --- 0.11326 0.11466 0.11973 0.12282 0.12390 Eigenvalues --- 0.13749 0.14234 0.15618 0.15815 0.15907 Eigenvalues --- 0.15959 0.15977 0.15999 0.16004 0.16014 Eigenvalues --- 0.16121 0.16270 0.16359 0.16846 0.17701 Eigenvalues --- 0.18943 0.20024 0.20374 0.20701 0.20878 Eigenvalues --- 0.21133 0.21709 0.23289 0.23893 0.24234 Eigenvalues --- 0.24923 0.25051 0.25217 0.25484 0.25862 Eigenvalues --- 0.26416 0.26767 0.26862 0.27444 0.27512 Eigenvalues --- 0.27674 0.28467 0.28832 0.29050 0.29219 Eigenvalues --- 0.29535 0.30011 0.30082 0.30930 0.32121 Eigenvalues --- 0.33480 0.33566 0.33741 0.33813 0.33836 Eigenvalues --- 0.33857 0.33905 0.34011 0.34021 0.34031 Eigenvalues --- 0.34042 0.34067 0.34083 0.34099 0.34148 Eigenvalues --- 0.34160 0.34174 0.34200 0.34213 0.34237 Eigenvalues --- 0.34318 0.34345 0.34416 0.34529 0.34600 Eigenvalues --- 0.34876 0.35081 0.35215 0.35636 0.36706 Eigenvalues --- 0.52874 0.65876 0.86707 RFO step: Lambda=-8.10987762D-04 EMin= 6.04130172D-05 Quartic linear search produced a step of -0.00031. Maximum step size ( 0.119) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.09765763 RMS(Int)= 0.01126695 Iteration 2 RMS(Cart)= 0.03083507 RMS(Int)= 0.00178607 Iteration 3 RMS(Cart)= 0.00095677 RMS(Int)= 0.00167752 Iteration 4 RMS(Cart)= 0.00000186 RMS(Int)= 0.00167752 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00167752 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94476 0.00047 0.00000 0.00442 0.00443 2.94919 R2 2.93006 0.00038 0.00000 0.00126 0.00129 2.93135 R3 2.06574 -0.00013 0.00000 -0.00033 -0.00033 2.06541 R4 2.06484 0.00008 0.00000 0.00020 0.00020 2.06505 R5 2.86927 0.00002 0.00000 -0.00298 -0.00300 2.86627 R6 2.06054 -0.00013 0.00000 -0.00057 -0.00057 2.05997 R7 2.07055 0.00012 0.00000 0.00117 0.00117 2.07172 R8 2.97113 0.00053 0.00000 0.00520 0.00512 2.97625 R9 2.96876 0.00049 0.00000 -0.00037 -0.00040 2.96836 R10 2.07171 0.00002 0.00000 0.00063 0.00063 2.07234 R11 2.88827 0.00027 0.00000 0.00373 0.00374 2.89201 R12 2.53156 -0.00022 0.00000 0.00213 0.00212 2.53368 R13 2.92850 -0.00009 0.00000 -0.00174 -0.00174 2.92676 R14 2.89909 -0.00033 0.00000 -0.00400 -0.00400 2.89509 R15 2.92682 0.00013 0.00000 0.00070 0.00071 2.92753 R16 2.06596 -0.00002 0.00000 0.00003 0.00003 2.06599 R17 2.07213 -0.00013 0.00000 -0.00014 -0.00014 2.07199 R18 2.31803 -0.00067 0.00000 0.00008 0.00008 2.31811 R19 2.95227 -0.00049 0.00000 -0.00226 -0.00232 2.94995 R20 2.05385 -0.00031 0.00000 -0.00252 -0.00252 2.05133 R21 2.83101 0.00005 0.00000 -0.00243 -0.00237 2.82864 R22 2.96530 0.00036 0.00000 0.00449 0.00454 2.96984 R23 2.06244 0.00018 0.00000 0.00026 0.00026 2.06270 R24 2.06442 -0.00022 0.00000 -0.00062 -0.00062 2.06380 R25 2.97756 0.00071 0.00000 0.00177 0.00173 2.97929 R26 2.99107 0.00042 0.00000 -0.00914 -0.00861 2.98246 R27 2.06655 -0.00014 0.00000 0.00110 0.00110 2.06764 R28 2.93103 -0.00018 0.00000 0.00075 0.00040 2.93143 R29 2.94928 -0.00012 0.00000 -0.00454 -0.00454 2.94474 R30 2.94876 -0.00021 0.00000 -0.00042 0.00004 2.94880 R31 3.53299 0.00015 0.00000 -0.02645 -0.02890 3.50409 R32 3.60160 0.00033 0.00000 0.00456 0.00182 3.60341 R33 2.88898 0.00028 0.00000 -0.00074 -0.00092 2.88806 R34 2.06525 -0.00005 0.00000 0.00092 0.00092 2.06617 R35 2.06283 -0.00006 0.00000 -0.00068 -0.00068 2.06214 R36 2.91710 0.00037 0.00000 0.00357 0.00317 2.92027 R37 2.06924 -0.00003 0.00000 0.00012 0.00012 2.06936 R38 2.07042 0.00018 0.00000 0.00068 0.00068 2.07110 R39 2.05053 0.00017 0.00000 -0.00022 -0.00022 2.05031 R40 2.07082 0.00003 0.00000 -0.00013 -0.00013 2.07069 R41 2.07082 -0.00003 0.00000 -0.00025 -0.00025 2.07057 R42 2.05763 -0.00015 0.00000 0.00030 0.00030 2.05793 R43 2.06290 -0.00015 0.00000 -0.00015 -0.00015 2.06275 R44 3.45344 0.00024 0.00000 0.00096 0.00221 3.45564 R45 2.87572 -0.00007 0.00000 0.00239 0.00553 2.88124 R46 2.06705 0.00002 0.00000 -0.00033 -0.00033 2.06672 R47 2.06596 -0.00003 0.00000 -0.00105 -0.00105 2.06491 R48 3.47335 0.00038 0.00000 0.01735 0.01881 3.49216 R49 2.06467 -0.00005 0.00000 -0.00209 -0.00209 2.06259 R50 2.06753 0.00001 0.00000 -0.00005 -0.00005 2.06748 R51 2.06271 -0.00005 0.00000 0.00048 0.00049 2.06319 R52 2.07029 -0.00003 0.00000 -0.00011 -0.00011 2.07018 R53 2.06885 -0.00001 0.00000 0.00038 0.00038 2.06923 R54 2.05550 -0.00014 0.00000 -0.00065 -0.00065 2.05485 R55 2.07049 0.00011 0.00000 0.00161 0.00161 2.07211 R56 2.07050 -0.00004 0.00000 -0.00124 -0.00124 2.06927 A1 1.82771 -0.00006 0.00000 0.00448 0.00447 1.83218 A2 1.93896 -0.00001 0.00000 0.00079 0.00076 1.93972 A3 1.96741 0.00011 0.00000 -0.00220 -0.00221 1.96520 A4 1.92241 0.00004 0.00000 0.00824 0.00819 1.93061 A5 1.95405 -0.00003 0.00000 -0.00721 -0.00718 1.94687 A6 1.85496 -0.00004 0.00000 -0.00371 -0.00369 1.85127 A7 1.79660 0.00008 0.00000 -0.00231 -0.00237 1.79423 A8 1.97360 0.00007 0.00000 0.00437 0.00437 1.97797 A9 1.93554 0.00006 0.00000 -0.00137 -0.00138 1.93416 A10 1.98049 -0.00014 0.00000 0.00703 0.00702 1.98750 A11 1.92686 0.00000 0.00000 -0.00630 -0.00627 1.92059 A12 1.85266 -0.00007 0.00000 -0.00168 -0.00168 1.85098 A13 1.78925 -0.00007 0.00000 -0.00430 -0.00433 1.78492 A14 1.98010 -0.00009 0.00000 0.00449 0.00456 1.98465 A15 1.92693 0.00004 0.00000 -0.00102 -0.00105 1.92587 A16 1.99935 0.00019 0.00000 -0.00201 -0.00208 1.99727 A17 1.92902 0.00001 0.00000 0.00249 0.00253 1.93155 A18 1.84116 -0.00007 0.00000 0.00040 0.00041 1.84157 A19 1.85666 0.00004 0.00000 -0.00298 -0.00301 1.85365 A20 2.20336 0.00003 0.00000 0.00434 0.00421 2.20757 A21 2.16437 -0.00007 0.00000 -0.00706 -0.00705 2.15733 A22 1.66422 0.00002 0.00000 0.00156 0.00156 1.66578 A23 1.92658 0.00008 0.00000 -0.00682 -0.00681 1.91977 A24 2.00004 0.00006 0.00000 0.01410 0.01414 2.01418 A25 1.96445 0.00007 0.00000 0.00745 0.00744 1.97188 A26 2.04129 -0.00002 0.00000 -0.01202 -0.01200 2.02929 A27 1.86382 -0.00017 0.00000 -0.00334 -0.00335 1.86047 A28 2.13997 0.00013 0.00000 0.00072 0.00063 2.14061 A29 1.87271 0.00036 0.00000 0.00580 0.00585 1.87856 A30 1.87733 -0.00032 0.00000 0.00060 0.00060 1.87793 A31 1.79631 -0.00032 0.00000 -0.00323 -0.00325 1.79306 A32 1.89320 0.00017 0.00000 -0.00261 -0.00255 1.89064 A33 1.86770 -0.00001 0.00000 -0.00156 -0.00158 1.86612 A34 2.05964 0.00055 0.00000 0.00127 0.00124 2.06089 A35 2.16551 0.00007 0.00000 0.00223 0.00219 2.16770 A36 2.03395 -0.00061 0.00000 -0.00598 -0.00597 2.02798 A37 2.06331 -0.00009 0.00000 -0.00059 -0.00068 2.06263 A38 2.20601 0.00013 0.00000 0.00497 0.00498 2.21099 A39 2.00438 -0.00005 0.00000 -0.00203 -0.00210 2.00228 A40 1.95298 0.00026 0.00000 0.00231 0.00242 1.95541 A41 1.93827 -0.00003 0.00000 -0.00319 -0.00319 1.93508 A42 1.91678 -0.00008 0.00000 -0.00175 -0.00184 1.91494 A43 1.93142 -0.00011 0.00000 -0.00667 -0.00673 1.92469 A44 1.86428 -0.00011 0.00000 0.00569 0.00568 1.86996 A45 1.85608 0.00006 0.00000 0.00406 0.00409 1.86017 A46 1.98065 -0.00015 0.00000 -0.01367 -0.01386 1.96679 A47 1.96173 -0.00029 0.00000 -0.00253 -0.00267 1.95906 A48 1.84452 0.00026 0.00000 0.00430 0.00443 1.84896 A49 1.93853 0.00038 0.00000 0.00655 0.00698 1.94552 A50 1.84996 -0.00007 0.00000 0.00513 0.00503 1.85499 A51 1.87941 -0.00012 0.00000 0.00139 0.00117 1.88058 A52 1.90695 0.00016 0.00000 0.00301 0.00311 1.91007 A53 2.01295 0.00010 0.00000 -0.00394 -0.00405 2.00890 A54 1.75487 -0.00026 0.00000 -0.00349 -0.00353 1.75134 A55 1.94402 -0.00030 0.00000 -0.00557 -0.00563 1.93838 A56 1.93586 0.00022 0.00000 0.01091 0.01084 1.94671 A57 1.90074 0.00011 0.00000 0.00024 0.00037 1.90111 A58 1.95989 -0.00022 0.00000 0.00096 -0.00073 1.95917 A59 1.89555 0.00029 0.00000 0.01824 0.02066 1.91621 A60 1.96551 -0.00019 0.00000 -0.01187 -0.00886 1.95664 A61 1.92787 0.00012 0.00000 0.00521 0.00667 1.93454 A62 1.87431 0.00012 0.00000 0.00889 0.01010 1.88440 A63 1.83699 -0.00011 0.00000 -0.02297 -0.02987 1.80712 A64 1.96101 -0.00008 0.00000 -0.00048 0.00022 1.96122 A65 1.90940 0.00001 0.00000 0.00021 0.00012 1.90952 A66 1.90811 -0.00011 0.00000 -0.00274 -0.00310 1.90501 A67 1.89793 0.00013 0.00000 0.00420 0.00396 1.90189 A68 1.93113 0.00002 0.00000 -0.00448 -0.00466 1.92647 A69 1.85303 0.00004 0.00000 0.00361 0.00373 1.85675 A70 1.95577 0.00032 0.00000 0.00140 0.00108 1.95685 A71 1.90930 -0.00010 0.00000 -0.00035 -0.00015 1.90915 A72 1.90895 -0.00016 0.00000 -0.00025 -0.00027 1.90868 A73 1.91084 -0.00009 0.00000 -0.00238 -0.00240 1.90844 A74 1.92992 -0.00007 0.00000 0.00474 0.00496 1.93488 A75 1.84576 0.00008 0.00000 -0.00348 -0.00353 1.84223 A76 1.98376 -0.00006 0.00000 0.00333 0.00285 1.98661 A77 1.93707 0.00004 0.00000 -0.00145 -0.00122 1.93585 A78 1.89166 -0.00013 0.00000 -0.00403 -0.00399 1.88767 A79 1.89593 -0.00007 0.00000 0.00335 0.00340 1.89933 A80 1.90266 0.00026 0.00000 -0.00243 -0.00219 1.90047 A81 1.84761 -0.00004 0.00000 0.00100 0.00093 1.84854 A82 1.91252 0.00008 0.00000 0.00120 0.00120 1.91372 A83 1.96147 -0.00013 0.00000 -0.00012 -0.00012 1.96135 A84 1.93273 -0.00008 0.00000 -0.00186 -0.00186 1.93087 A85 1.86803 0.00005 0.00000 0.00117 0.00117 1.86920 A86 1.88443 -0.00004 0.00000 0.00271 0.00271 1.88714 A87 1.90203 0.00012 0.00000 -0.00289 -0.00289 1.89914 A88 1.67582 0.00006 0.00000 -0.04469 -0.06030 1.61552 A89 1.86435 -0.00002 0.00000 -0.00516 -0.00756 1.85679 A90 1.87244 0.00020 0.00000 -0.00029 0.00087 1.87331 A91 1.92699 -0.00002 0.00000 -0.00090 -0.00044 1.92655 A92 1.94855 -0.00008 0.00000 0.00130 0.00422 1.95278 A93 1.94657 0.00000 0.00000 0.00290 0.00106 1.94764 A94 1.90337 -0.00006 0.00000 0.00187 0.00163 1.90500 A95 1.89457 0.00011 0.00000 0.01600 0.00957 1.90414 A96 1.93335 -0.00013 0.00000 -0.00573 -0.00348 1.92986 A97 1.94849 -0.00005 0.00000 -0.00187 -0.00126 1.94722 A98 1.91467 -0.00014 0.00000 -0.01135 -0.00969 1.90498 A99 1.86693 0.00018 0.00000 0.00116 0.00370 1.87063 A100 1.90452 0.00003 0.00000 0.00180 0.00117 1.90569 A101 1.72793 -0.00002 0.00000 -0.00354 -0.02316 1.70478 A102 1.99169 0.00006 0.00000 0.00216 0.00216 1.99384 A103 1.92097 -0.00007 0.00000 -0.00264 -0.00264 1.91833 A104 1.91329 -0.00008 0.00000 0.00407 0.00406 1.91735 A105 1.87831 0.00003 0.00000 -0.00087 -0.00087 1.87744 A106 1.87422 0.00002 0.00000 -0.00148 -0.00149 1.87273 A107 1.88172 0.00004 0.00000 -0.00148 -0.00147 1.88024 A108 1.97885 -0.00014 0.00000 -0.00182 -0.00185 1.97701 A109 1.92180 0.00004 0.00000 -0.00594 -0.00595 1.91585 A110 1.91077 -0.00018 0.00000 0.00627 0.00626 1.91704 A111 1.88965 0.00010 0.00000 -0.00432 -0.00435 1.88530 A112 1.88525 0.00014 0.00000 0.00619 0.00618 1.89143 A113 1.87431 0.00005 0.00000 -0.00019 -0.00017 1.87414 D1 0.02744 0.00004 0.00000 -0.01234 -0.01240 0.01504 D2 -2.11634 0.00011 0.00000 -0.02178 -0.02180 -2.13814 D3 2.08817 0.00011 0.00000 -0.02161 -0.02164 2.06653 D4 -2.04746 0.00003 0.00000 -0.02516 -0.02520 -2.07266 D5 2.09194 0.00011 0.00000 -0.03460 -0.03460 2.05734 D6 0.01326 0.00010 0.00000 -0.03443 -0.03444 -0.02117 D7 2.15589 0.00002 0.00000 -0.01949 -0.01952 2.13636 D8 0.01211 0.00009 0.00000 -0.02893 -0.02893 -0.01682 D9 -2.06657 0.00009 0.00000 -0.02876 -0.02877 -2.09533 D10 -0.56461 0.00001 0.00000 0.00937 0.00938 -0.55523 D11 1.60093 0.00014 0.00000 0.00653 0.00646 1.60739 D12 -2.61991 0.00002 0.00000 0.00927 0.00924 -2.61067 D13 1.52143 -0.00002 0.00000 0.01706 0.01711 1.53854 D14 -2.59621 0.00011 0.00000 0.01422 0.01419 -2.58202 D15 -0.53387 -0.00002 0.00000 0.01696 0.01697 -0.51690 D16 -2.70178 -0.00007 0.00000 0.01326 0.01328 -2.68851 D17 -0.53624 0.00006 0.00000 0.01041 0.01036 -0.52588 D18 1.52610 -0.00006 0.00000 0.01315 0.01314 1.53924 D19 0.54625 0.00000 0.00000 0.01221 0.01220 0.55845 D20 -2.24223 0.00002 0.00000 0.03045 0.03050 -2.21172 D21 2.68541 0.00007 0.00000 0.01989 0.01985 2.70527 D22 -0.10306 0.00009 0.00000 0.03812 0.03816 -0.06491 D23 -1.52057 -0.00012 0.00000 0.01799 0.01795 -1.50262 D24 1.97414 -0.00009 0.00000 0.03622 0.03625 2.01039 D25 0.85595 -0.00002 0.00000 -0.00210 -0.00210 0.85386 D26 -1.17691 -0.00013 0.00000 -0.00907 -0.00905 -1.18596 D27 3.00150 -0.00001 0.00000 -0.00949 -0.00945 2.99205 D28 -1.29674 0.00004 0.00000 -0.00352 -0.00356 -1.30030 D29 2.95359 -0.00007 0.00000 -0.01050 -0.01052 2.94307 D30 0.84881 0.00005 0.00000 -0.01092 -0.01092 0.83789 D31 2.90977 -0.00001 0.00000 -0.00449 -0.00452 2.90524 D32 0.87691 -0.00012 0.00000 -0.01147 -0.01148 0.86543 D33 -1.22787 0.00001 0.00000 -0.01189 -0.01187 -1.23974 D34 -1.44790 -0.00012 0.00000 0.02135 0.02133 -1.42657 D35 2.76693 -0.00008 0.00000 0.02010 0.02010 2.78703 D36 0.76271 -0.00009 0.00000 0.01875 0.01874 0.78145 D37 0.59854 -0.00014 0.00000 0.01754 0.01748 0.61602 D38 -1.46982 -0.00011 0.00000 0.01629 0.01625 -1.45357 D39 2.80915 -0.00012 0.00000 0.01494 0.01489 2.82404 D40 2.72396 -0.00006 0.00000 0.01973 0.01968 2.74364 D41 0.65559 -0.00003 0.00000 0.01847 0.01845 0.67405 D42 -1.34862 -0.00004 0.00000 0.01713 0.01709 -1.33153 D43 -0.87145 -0.00001 0.00000 -0.00865 -0.00868 -0.88014 D44 1.13029 0.00012 0.00000 -0.01333 -0.01335 1.11695 D45 -2.98514 -0.00008 0.00000 -0.02153 -0.02156 -3.00670 D46 1.92698 -0.00001 0.00000 -0.02349 -0.02348 1.90349 D47 -2.35446 0.00012 0.00000 -0.02818 -0.02814 -2.38261 D48 -0.18671 -0.00008 0.00000 -0.03637 -0.03636 -0.22307 D49 3.01708 0.00012 0.00000 -0.01307 -0.01312 3.00396 D50 0.03129 0.00021 0.00000 -0.03201 -0.03208 -0.00079 D51 0.28728 0.00012 0.00000 0.00684 0.00683 0.29411 D52 -2.69850 0.00022 0.00000 -0.01210 -0.01214 -2.71064 D53 1.02751 0.00000 0.00000 0.01488 0.01485 1.04236 D54 -1.08610 -0.00003 0.00000 0.01646 0.01644 -1.06966 D55 3.13018 0.00001 0.00000 0.01739 0.01737 -3.13564 D56 -0.80848 -0.00010 0.00000 0.01294 0.01294 -0.79554 D57 -2.92209 -0.00013 0.00000 0.01452 0.01453 -2.90756 D58 1.29419 -0.00009 0.00000 0.01545 0.01546 1.30965 D59 -3.07122 0.00001 0.00000 0.02582 0.02584 -3.04538 D60 1.09836 -0.00002 0.00000 0.02741 0.02743 1.12579 D61 -0.96855 0.00002 0.00000 0.02834 0.02836 -0.94019 D62 -0.92519 -0.00002 0.00000 0.01521 0.01525 -0.90994 D63 -3.04518 -0.00008 0.00000 0.02639 0.02641 -3.01876 D64 1.18117 -0.00006 0.00000 0.02637 0.02642 1.20759 D65 1.00092 0.00004 0.00000 0.01916 0.01910 1.02002 D66 -1.11907 -0.00003 0.00000 0.03034 0.03027 -1.08880 D67 3.10728 -0.00001 0.00000 0.03033 0.03027 3.13756 D68 -3.06432 -0.00003 0.00000 0.01721 0.01723 -3.04708 D69 1.09888 -0.00010 0.00000 0.02839 0.02840 1.12728 D70 -0.95795 -0.00007 0.00000 0.02838 0.02840 -0.92954 D71 -1.70219 -0.00033 0.00000 -0.03218 -0.03222 -1.73441 D72 1.68199 -0.00031 0.00000 -0.01907 -0.01911 1.66288 D73 0.40257 -0.00004 0.00000 -0.02671 -0.02676 0.37581 D74 -2.49643 -0.00003 0.00000 -0.01361 -0.01365 -2.51008 D75 2.37737 -0.00014 0.00000 -0.03099 -0.03101 2.34636 D76 -0.52163 -0.00012 0.00000 -0.01788 -0.01790 -0.53953 D77 -2.41479 0.00027 0.00000 -0.01557 -0.01556 -2.43035 D78 -0.20953 0.00007 0.00000 -0.02365 -0.02371 -0.23324 D79 1.83113 0.00009 0.00000 -0.02733 -0.02727 1.80386 D80 0.96614 0.00014 0.00000 -0.00353 -0.00356 0.96257 D81 -3.11179 -0.00005 0.00000 -0.01162 -0.01172 -3.12350 D82 -1.07113 -0.00004 0.00000 -0.01529 -0.01527 -1.08640 D83 1.85301 -0.00013 0.00000 0.01769 0.01769 1.87070 D84 -0.31487 -0.00015 0.00000 0.02709 0.02706 -0.28781 D85 -2.36291 -0.00015 0.00000 0.02511 0.02510 -2.33781 D86 -1.13733 -0.00003 0.00000 -0.00078 -0.00080 -1.13812 D87 2.97798 -0.00005 0.00000 0.00861 0.00857 2.98655 D88 0.92994 -0.00005 0.00000 0.00663 0.00661 0.93655 D89 -0.88837 -0.00001 0.00000 0.01545 0.01558 -0.87279 D90 -3.10643 -0.00016 0.00000 0.02012 0.01982 -3.08661 D91 1.13140 -0.00001 0.00000 0.01717 0.01714 1.14854 D92 1.28334 0.00005 0.00000 0.00801 0.00820 1.29154 D93 -0.93473 -0.00009 0.00000 0.01269 0.01244 -0.92228 D94 -2.98008 0.00005 0.00000 0.00973 0.00976 -2.97032 D95 -2.98657 0.00000 0.00000 0.01259 0.01275 -2.97382 D96 1.07855 -0.00014 0.00000 0.01727 0.01699 1.09554 D97 -0.96680 0.00000 0.00000 0.01431 0.01431 -0.95250 D98 1.06889 0.00026 0.00000 0.00132 0.00133 1.07022 D99 -1.17523 0.00023 0.00000 0.00839 0.00849 -1.16674 D100 2.98779 0.00015 0.00000 0.00435 0.00440 2.99219 D101 -2.98415 0.00006 0.00000 -0.00784 -0.00780 -2.99195 D102 1.05491 0.00003 0.00000 -0.00077 -0.00064 1.05427 D103 -1.06525 -0.00005 0.00000 -0.00481 -0.00473 -1.06998 D104 -0.94766 0.00007 0.00000 0.00013 0.00018 -0.94749 D105 3.09141 0.00004 0.00000 0.00720 0.00734 3.09874 D106 0.97124 -0.00004 0.00000 0.00316 0.00325 0.97449 D107 1.70297 -0.00017 0.00000 0.01997 0.01990 1.72286 D108 -2.44296 0.00004 0.00000 0.03996 0.04272 -2.40024 D109 -0.41552 -0.00003 0.00000 0.01634 0.01373 -0.40178 D110 -0.53740 -0.00005 0.00000 0.03513 0.03506 -0.50234 D111 1.59985 0.00016 0.00000 0.05512 0.05789 1.65774 D112 -2.65589 0.00009 0.00000 0.03150 0.02890 -2.62698 D113 -2.55575 -0.00010 0.00000 0.02464 0.02452 -2.53123 D114 -0.41850 0.00011 0.00000 0.04463 0.04735 -0.37115 D115 1.60895 0.00005 0.00000 0.02102 0.01836 1.62731 D116 -2.67028 0.00009 0.00000 -0.03226 -0.03217 -2.70245 D117 -0.52715 -0.00001 0.00000 -0.02650 -0.02650 -0.55365 D118 1.49472 -0.00012 0.00000 -0.02847 -0.02839 1.46633 D119 -0.48405 0.00013 0.00000 -0.03610 -0.03596 -0.52001 D120 1.65908 0.00003 0.00000 -0.03035 -0.03029 1.62879 D121 -2.60223 -0.00008 0.00000 -0.03231 -0.03218 -2.63442 D122 1.65643 0.00028 0.00000 -0.02586 -0.02577 1.63066 D123 -2.48362 0.00018 0.00000 -0.02011 -0.02010 -2.50373 D124 -0.46175 0.00008 0.00000 -0.02207 -0.02199 -0.48375 D125 -0.95056 0.00003 0.00000 -0.01584 -0.01579 -0.96635 D126 -3.02505 -0.00001 0.00000 -0.01804 -0.01799 -3.04304 D127 1.12637 -0.00002 0.00000 -0.01289 -0.01284 1.11353 D128 -2.96625 -0.00011 0.00000 -0.02172 -0.02175 -2.98800 D129 1.24245 -0.00014 0.00000 -0.02392 -0.02395 1.21850 D130 -0.88932 -0.00015 0.00000 -0.01877 -0.01880 -0.90812 D131 1.17156 0.00005 0.00000 -0.02205 -0.02206 1.14949 D132 -0.90293 0.00002 0.00000 -0.02425 -0.02426 -0.92719 D133 -3.03470 0.00001 0.00000 -0.01909 -0.01911 -3.05381 D134 -0.49218 0.00008 0.00000 -0.03630 -0.03639 -0.52857 D135 1.61753 0.00019 0.00000 -0.03115 -0.03115 1.58638 D136 -2.64326 0.00018 0.00000 -0.02824 -0.02836 -2.67162 D137 -2.61103 -0.00023 0.00000 -0.06400 -0.06736 -2.67839 D138 -0.50132 -0.00011 0.00000 -0.05886 -0.06212 -0.56344 D139 1.52107 -0.00012 0.00000 -0.05595 -0.05932 1.46175 D140 1.67774 -0.00022 0.00000 -0.04438 -0.04093 1.63681 D141 -2.49574 -0.00011 0.00000 -0.03923 -0.03569 -2.53142 D142 -0.47334 -0.00012 0.00000 -0.03632 -0.03289 -0.50623 D143 2.63573 0.00017 0.00000 0.22734 0.22554 2.86127 D144 -1.49091 0.00016 0.00000 0.24417 0.24340 -1.24751 D145 0.52700 0.00030 0.00000 0.24458 0.24212 0.76911 D146 -2.19032 -0.00060 0.00001 -0.28307 -0.28276 -2.47308 D147 1.92635 -0.00028 0.00001 -0.28280 -0.28315 1.64320 D148 -0.12813 -0.00041 0.00001 -0.28157 -0.28064 -0.40877 D149 1.08653 0.00011 0.00000 -0.00410 -0.00386 1.08267 D150 -3.07411 0.00014 0.00000 -0.00642 -0.00629 -3.08041 D151 -1.06001 0.00009 0.00000 -0.01093 -0.01075 -1.07076 D152 -1.02976 0.00006 0.00000 -0.00694 -0.00689 -1.03665 D153 1.09278 0.00009 0.00000 -0.00926 -0.00932 1.08346 D154 3.10688 0.00004 0.00000 -0.01377 -0.01377 3.09311 D155 -3.05853 -0.00008 0.00000 -0.01124 -0.01108 -3.06960 D156 -0.93599 -0.00004 0.00000 -0.01357 -0.01351 -0.94949 D157 1.07811 -0.00009 0.00000 -0.01807 -0.01796 1.06015 D158 -0.55509 0.00000 0.00000 0.04179 0.04195 -0.51314 D159 -2.72066 0.00004 0.00000 0.03880 0.03892 -2.68174 D160 1.55695 -0.00001 0.00000 0.03711 0.03717 1.59411 D161 -2.67675 -0.00002 0.00000 0.04295 0.04309 -2.63366 D162 1.44087 0.00002 0.00000 0.03996 0.04006 1.48093 D163 -0.56471 -0.00003 0.00000 0.03828 0.03831 -0.52640 D164 1.57956 -0.00003 0.00000 0.04585 0.04594 1.62550 D165 -0.58601 0.00001 0.00000 0.04286 0.04291 -0.54310 D166 -2.59159 -0.00004 0.00000 0.04117 0.04116 -2.55043 D167 -0.85805 -0.00011 0.00000 -0.11771 -0.11224 -0.97030 D168 -2.94967 -0.00011 0.00000 -0.11634 -0.11363 -3.06331 D169 1.26140 -0.00014 0.00000 -0.11791 -0.11587 1.14553 D170 0.84663 -0.00022 0.00000 -0.07400 -0.07559 0.77104 D171 -1.25659 -0.00004 0.00000 -0.06670 -0.06759 -1.32418 D172 2.90027 0.00004 0.00000 -0.06369 -0.06578 2.83449 D173 2.88852 -0.00004 0.00000 -0.07674 -0.07680 2.81171 D174 0.78530 0.00014 0.00000 -0.06944 -0.06880 0.71650 D175 -1.34103 0.00022 0.00000 -0.06643 -0.06699 -1.40802 D176 -1.26037 -0.00017 0.00000 -0.07130 -0.07087 -1.33124 D177 2.91959 0.00000 0.00000 -0.06400 -0.06287 2.85673 D178 0.79327 0.00009 0.00000 -0.06100 -0.06106 0.73221 D179 -0.42866 0.00036 0.00000 0.22368 0.22204 -0.20662 D180 1.68610 0.00019 0.00000 0.21969 0.21777 1.90387 D181 -2.53357 0.00025 0.00000 0.21639 0.21605 -2.31752 Item Value Threshold Converged? Maximum Force 0.000706 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.783261 0.001800 NO RMS Displacement 0.122918 0.001200 NO Predicted change in Energy=-5.525697D-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 3.345127 -0.350365 1.781439 2 6 0 2.481739 -1.523359 1.220851 3 6 0 3.679810 0.526772 0.546593 4 6 0 2.425707 -1.219581 -0.264128 5 6 0 3.751593 -0.538618 -0.611121 6 6 0 2.650860 1.687444 0.298652 7 6 0 1.301796 1.466819 -0.430264 8 8 0 1.229614 1.771941 -1.616206 9 6 0 1.320198 -1.117895 -1.015900 10 1 0 1.425700 -0.767660 -2.037931 11 6 0 -0.093852 -1.282705 -0.553452 12 6 0 -0.857008 0.089637 -0.489329 13 6 0 -0.053595 1.196154 0.295354 14 6 0 -2.323193 -0.067756 0.073171 15 6 0 -2.417498 0.297119 1.587417 16 6 0 -1.119144 0.003753 2.338352 17 6 0 0.065583 0.837060 1.799750 18 6 0 -0.726907 2.595079 0.161459 19 1 0 -0.932188 0.440188 -1.523073 20 16 0 -3.493979 0.964149 -0.928231 21 6 0 -4.957588 0.081684 -0.277800 22 6 0 -4.733354 -1.397648 -0.571008 23 16 0 -2.989979 -1.840554 -0.147371 24 6 0 4.977699 -1.462257 -0.405563 25 6 0 3.868818 0.035772 -2.026540 26 1 0 4.260453 -0.722849 2.248360 27 1 0 2.824341 0.223380 2.551994 28 1 0 1.502068 -1.601977 1.692393 29 1 0 2.977234 -2.486770 1.388822 30 1 0 4.650590 1.018997 0.680410 31 1 0 3.142428 2.437976 -0.326100 32 1 0 2.446565 2.161578 1.265946 33 1 0 -0.130072 -1.781377 0.416835 34 1 0 -0.638098 -1.921288 -1.252544 35 1 0 -2.655844 1.359148 1.691055 36 1 0 -3.248091 -0.249995 2.036397 37 1 0 -1.258779 0.217798 3.403173 38 1 0 -0.900282 -1.068588 2.280423 39 1 0 0.988564 0.302451 1.998421 40 1 0 0.130589 1.770767 2.369540 41 1 0 -0.067456 3.363017 0.580920 42 1 0 -1.670949 2.654175 0.701117 43 1 0 -0.905525 2.837099 -0.887840 44 1 0 -5.833780 0.473028 -0.802427 45 1 0 -5.068790 0.266957 0.793322 46 1 0 -4.910363 -1.610524 -1.626786 47 1 0 -5.384873 -2.031579 0.037788 48 1 0 4.969580 -2.015105 0.535876 49 1 0 5.899327 -0.870722 -0.433742 50 1 0 5.028871 -2.198087 -1.214842 51 1 0 3.106832 0.777511 -2.253695 52 1 0 3.785612 -0.772461 -2.762864 53 1 0 4.851998 0.499222 -2.159258 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5011138 0.1475078 0.1417199 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 2529.8858872290 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 = 2529.8043810857 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= 1.34D-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= 0.999379 -0.035170 0.002248 0.000763 Ang= -4.04 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= 25684428. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2899. Iteration 1 A*A^-1 deviation from orthogonality is 1.80D-15 for 1477 15. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2905. Iteration 1 A^-1*A deviation from orthogonality is 1.56D-15 for 2918 2917. Error on total polarization charges = 0.01155 SCF Done: E(RB3LYP) = -1651.87046409 A.U. after 11 cycles NFock= 11 Conv=0.89D-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 0.001230480 -0.000178375 -0.001643018 2 6 -0.001645558 0.000992242 0.000134894 3 6 -0.000810568 -0.001249794 0.001021791 4 6 0.001842236 -0.000250001 0.000673233 5 6 -0.000167445 0.000111473 -0.000470104 6 6 -0.000473487 -0.000182156 -0.000366406 7 6 0.000938791 -0.000997407 0.000912759 8 8 -0.000669788 0.000915978 0.000451049 9 6 -0.002684984 0.000752717 -0.000228451 10 1 -0.000743530 -0.000367883 0.000152785 11 6 0.001263224 0.000595272 -0.001511287 12 6 -0.000967209 0.000683834 0.001167217 13 6 -0.000301558 0.000955643 -0.001635922 14 6 -0.001191220 0.002315287 -0.000451089 15 6 -0.000398218 -0.001401014 0.000035488 16 6 -0.000403459 0.000428619 0.000144780 17 6 0.001234336 -0.000282336 0.000051606 18 6 0.000642818 -0.001997630 -0.000177258 19 1 0.000074065 0.000520385 0.000159093 20 16 0.004040460 0.002773308 -0.002047610 21 6 0.000539602 -0.002984667 0.004161187 22 6 -0.000723961 0.000731121 -0.004139345 23 16 -0.001404851 0.000667558 0.000876596 24 6 -0.001013145 0.000187148 -0.000398913 25 6 0.000137485 -0.000829856 0.000402181 26 1 -0.000265512 -0.000040940 0.000858186 27 1 -0.000237262 0.000306057 -0.000232013 28 1 0.000126789 -0.000384200 0.000377460 29 1 0.000410615 0.000052476 -0.000426566 30 1 -0.000154627 -0.000356137 0.000152719 31 1 -0.000290962 0.000322305 -0.000048416 32 1 -0.000120233 0.000008700 -0.000391234 33 1 0.000017046 0.000121261 -0.000216630 34 1 0.000070682 -0.000572961 0.000206267 35 1 -0.000239147 -0.000176192 -0.000265551 36 1 -0.000111567 0.001057658 -0.000569810 37 1 0.000065294 -0.000388720 -0.000014318 38 1 -0.000404824 -0.000458111 0.000900300 39 1 0.000599100 -0.000974857 -0.000020143 40 1 -0.000098861 0.000303210 0.000205491 41 1 -0.000027708 0.000100181 0.000222770 42 1 -0.000151002 0.000062321 0.000557165 43 1 0.000019828 0.000052722 -0.000127176 44 1 -0.000682828 -0.000426324 -0.001383490 45 1 0.001001580 -0.000642674 0.001083296 46 1 -0.000802237 0.000617115 0.000500644 47 1 0.000835860 -0.001019251 0.000494911 48 1 0.000296717 -0.000004165 0.000166165 49 1 -0.000081304 -0.000115989 0.000129418 50 1 0.000201568 -0.000242993 -0.000120651 51 1 0.000913344 0.000208525 0.000569138 52 1 0.000233422 0.000522509 0.000147862 53 1 0.000531711 0.000159009 -0.000031049 ------------------------------------------------------------------- Cartesian Forces: Max 0.004161187 RMS 0.000975212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002953405 RMS 0.000612866 Search for a local minimum. Step number 16 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 15 16 DE= 8.50D-04 DEPred=-5.53D-04 R=-1.54D+00 Trust test=-1.54D+00 RLast= 8.59D-01 DXMaxT set to 5.95D-02 ITU= -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00226 0.00243 0.00277 0.00319 0.00356 Eigenvalues --- 0.00463 0.00492 0.00685 0.00913 0.01330 Eigenvalues --- 0.01369 0.01545 0.01757 0.01774 0.02183 Eigenvalues --- 0.02405 0.02541 0.02846 0.02961 0.03500 Eigenvalues --- 0.03600 0.03775 0.03921 0.04004 0.04108 Eigenvalues --- 0.04168 0.04316 0.04380 0.04518 0.04673 Eigenvalues --- 0.04816 0.04927 0.05018 0.05095 0.05138 Eigenvalues --- 0.05220 0.05284 0.05385 0.05445 0.05451 Eigenvalues --- 0.05575 0.05597 0.05707 0.05728 0.05812 Eigenvalues --- 0.05940 0.06032 0.06187 0.06345 0.06552 Eigenvalues --- 0.07005 0.07135 0.07257 0.07609 0.07877 Eigenvalues --- 0.08040 0.08175 0.08336 0.08527 0.08565 Eigenvalues --- 0.08711 0.08880 0.09239 0.09585 0.09987 Eigenvalues --- 0.10136 0.10704 0.10762 0.10885 0.11154 Eigenvalues --- 0.11290 0.11494 0.11969 0.12277 0.12457 Eigenvalues --- 0.13457 0.14205 0.15616 0.15824 0.15928 Eigenvalues --- 0.15951 0.15975 0.16002 0.16006 0.16016 Eigenvalues --- 0.16090 0.16239 0.16371 0.16902 0.17698 Eigenvalues --- 0.18881 0.19837 0.20253 0.20421 0.20898 Eigenvalues --- 0.21169 0.21687 0.23235 0.23864 0.24372 Eigenvalues --- 0.24875 0.24936 0.25060 0.25411 0.25871 Eigenvalues --- 0.26438 0.26755 0.26884 0.27435 0.27504 Eigenvalues --- 0.27672 0.28471 0.28707 0.29008 0.29240 Eigenvalues --- 0.29424 0.30041 0.30147 0.30966 0.32120 Eigenvalues --- 0.33479 0.33565 0.33740 0.33813 0.33836 Eigenvalues --- 0.33858 0.33906 0.34011 0.34021 0.34031 Eigenvalues --- 0.34043 0.34067 0.34083 0.34102 0.34148 Eigenvalues --- 0.34160 0.34177 0.34189 0.34226 0.34239 Eigenvalues --- 0.34318 0.34345 0.34416 0.34525 0.34599 Eigenvalues --- 0.34867 0.35078 0.35184 0.35630 0.36722 Eigenvalues --- 0.52956 0.66679 0.86698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 RFO step: Lambda=-4.71194692D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.18355 0.81645 Iteration 1 RMS(Cart)= 0.09159640 RMS(Int)= 0.00599393 Iteration 2 RMS(Cart)= 0.01064763 RMS(Int)= 0.00042697 Iteration 3 RMS(Cart)= 0.00008234 RMS(Int)= 0.00042532 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00042532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94919 -0.00018 -0.00362 0.00127 -0.00235 2.94685 R2 2.93135 0.00052 -0.00105 0.00107 0.00001 2.93136 R3 2.06541 -0.00008 0.00027 -0.00027 0.00000 2.06541 R4 2.06505 -0.00005 -0.00016 0.00023 0.00006 2.06511 R5 2.86627 0.00035 0.00245 0.00012 0.00258 2.86886 R6 2.05997 0.00001 0.00047 -0.00021 0.00025 2.06022 R7 2.07172 -0.00025 -0.00096 0.00027 -0.00069 2.07103 R8 2.97625 -0.00059 -0.00418 0.00075 -0.00343 2.97283 R9 2.96836 -0.00006 0.00033 0.00103 0.00136 2.96972 R10 2.07234 -0.00030 -0.00051 -0.00006 -0.00057 2.07176 R11 2.89201 -0.00004 -0.00306 0.00104 -0.00202 2.89000 R12 2.53368 -0.00117 -0.00173 -0.00027 -0.00199 2.53169 R13 2.92676 0.00034 0.00142 -0.00007 0.00135 2.92811 R14 2.89509 0.00124 0.00326 -0.00024 0.00303 2.89812 R15 2.92753 -0.00025 -0.00058 0.00018 -0.00041 2.92712 R16 2.06599 -0.00006 -0.00003 0.00002 -0.00001 2.06598 R17 2.07199 0.00020 0.00011 -0.00023 -0.00011 2.07187 R18 2.31811 0.00001 -0.00006 -0.00063 -0.00069 2.31742 R19 2.94995 0.00079 0.00189 -0.00106 0.00085 2.95080 R20 2.05133 0.00020 0.00206 -0.00063 0.00143 2.05275 R21 2.82864 0.00063 0.00194 0.00048 0.00241 2.83104 R22 2.96984 0.00025 -0.00371 0.00168 -0.00203 2.96781 R23 2.06270 0.00023 -0.00021 0.00004 -0.00017 2.06253 R24 2.06380 0.00047 0.00051 -0.00035 0.00016 2.06396 R25 2.97929 -0.00160 -0.00141 0.00177 0.00037 2.97966 R26 2.98246 -0.00026 0.00703 0.00167 0.00856 2.99103 R27 2.06764 -0.00006 -0.00090 -0.00017 -0.00107 2.06658 R28 2.93143 -0.00046 -0.00033 -0.00053 -0.00076 2.93067 R29 2.94474 0.00103 0.00371 0.00024 0.00394 2.94868 R30 2.94880 -0.00104 -0.00003 0.00040 0.00024 2.94904 R31 3.50409 0.00138 0.02359 0.00093 0.02498 3.52907 R32 3.60341 0.00062 -0.00148 0.00065 -0.00013 3.60329 R33 2.88806 -0.00060 0.00075 0.00076 0.00155 2.88961 R34 2.06617 -0.00028 -0.00075 -0.00007 -0.00082 2.06534 R35 2.06214 -0.00015 0.00056 -0.00036 0.00020 2.06234 R36 2.92027 0.00038 -0.00259 0.00118 -0.00130 2.91896 R37 2.06936 -0.00009 -0.00010 -0.00005 -0.00016 2.06921 R38 2.07110 0.00022 -0.00056 0.00002 -0.00054 2.07057 R39 2.05031 -0.00113 0.00018 0.00021 0.00039 2.05070 R40 2.07069 0.00001 0.00011 0.00006 0.00017 2.07085 R41 2.07057 0.00009 0.00020 -0.00005 0.00015 2.07072 R42 2.05793 -0.00050 -0.00025 -0.00040 -0.00065 2.05728 R43 2.06275 -0.00013 0.00012 -0.00045 -0.00032 2.06243 R44 3.45564 0.00033 -0.00180 0.00163 -0.00065 3.45499 R45 2.88124 0.00181 -0.00451 0.00164 -0.00355 2.87769 R46 2.06672 -0.00030 0.00027 -0.00007 0.00020 2.06692 R47 2.06491 -0.00072 0.00086 -0.00055 0.00030 2.06521 R48 3.49216 0.00175 -0.01536 0.00279 -0.01273 3.47943 R49 2.06259 0.00029 0.00170 -0.00007 0.00163 2.06422 R50 2.06748 -0.00024 0.00004 -0.00005 -0.00001 2.06747 R51 2.06319 -0.00023 -0.00040 -0.00005 -0.00044 2.06275 R52 2.07018 -0.00005 0.00009 -0.00007 0.00002 2.07021 R53 2.06923 -0.00012 -0.00031 -0.00008 -0.00039 2.06884 R54 2.05485 0.00068 0.00053 -0.00028 0.00025 2.05510 R55 2.07211 -0.00039 -0.00132 0.00020 -0.00111 2.07099 R56 2.06927 0.00017 0.00101 -0.00008 0.00093 2.07020 A1 1.83218 -0.00021 -0.00365 -0.00075 -0.00441 1.82777 A2 1.93972 -0.00009 -0.00062 -0.00015 -0.00078 1.93894 A3 1.96520 0.00029 0.00181 0.00112 0.00294 1.96814 A4 1.93061 -0.00036 -0.00669 -0.00081 -0.00749 1.92311 A5 1.94687 0.00029 0.00586 0.00074 0.00661 1.95347 A6 1.85127 0.00007 0.00301 -0.00016 0.00285 1.85412 A7 1.79423 0.00010 0.00193 0.00037 0.00230 1.79653 A8 1.97797 0.00008 -0.00356 0.00034 -0.00322 1.97474 A9 1.93416 -0.00012 0.00112 0.00105 0.00216 1.93633 A10 1.98750 -0.00035 -0.00573 -0.00202 -0.00775 1.97976 A11 1.92059 0.00028 0.00512 0.00101 0.00612 1.92671 A12 1.85098 0.00001 0.00137 -0.00061 0.00076 1.85174 A13 1.78492 0.00027 0.00354 -0.00089 0.00263 1.78755 A14 1.98465 0.00067 -0.00372 -0.00062 -0.00434 1.98031 A15 1.92587 -0.00029 0.00086 0.00039 0.00125 1.92713 A16 1.99727 -0.00040 0.00170 0.00148 0.00319 2.00046 A17 1.93155 -0.00003 -0.00207 -0.00048 -0.00254 1.92900 A18 1.84157 -0.00021 -0.00033 0.00010 -0.00024 1.84133 A19 1.85365 -0.00009 0.00246 -0.00017 0.00227 1.85592 A20 2.20757 0.00011 -0.00344 -0.00027 -0.00371 2.20385 A21 2.15733 0.00002 0.00575 0.00149 0.00725 2.16458 A22 1.66578 0.00009 -0.00128 -0.00038 -0.00165 1.66413 A23 1.91977 0.00058 0.00556 0.00008 0.00562 1.92539 A24 2.01418 -0.00120 -0.01155 0.00010 -0.01145 2.00273 A25 1.97188 -0.00085 -0.00607 -0.00019 -0.00626 1.96562 A26 2.02929 0.00087 0.00980 0.00216 0.01196 2.04125 A27 1.86047 0.00041 0.00273 -0.00162 0.00111 1.86158 A28 2.14061 0.00007 -0.00052 0.00123 0.00074 2.14134 A29 1.87856 -0.00087 -0.00478 0.00173 -0.00306 1.87550 A30 1.87793 0.00033 -0.00049 -0.00152 -0.00200 1.87593 A31 1.79306 0.00029 0.00265 -0.00066 0.00200 1.79506 A32 1.89064 0.00000 0.00208 -0.00039 0.00168 1.89232 A33 1.86612 0.00017 0.00129 -0.00049 0.00081 1.86693 A34 2.06089 -0.00115 -0.00102 0.00091 -0.00010 2.06079 A35 2.16770 0.00043 -0.00179 0.00132 -0.00046 2.16724 A36 2.02798 0.00084 0.00488 -0.00228 0.00259 2.03057 A37 2.06263 -0.00025 0.00055 0.00032 0.00089 2.06353 A38 2.21099 0.00090 -0.00407 0.00009 -0.00399 2.20700 A39 2.00228 -0.00068 0.00172 -0.00026 0.00148 2.00376 A40 1.95541 -0.00047 -0.00198 0.00197 -0.00001 1.95540 A41 1.93508 0.00058 0.00261 -0.00033 0.00226 1.93734 A42 1.91494 -0.00015 0.00150 -0.00112 0.00040 1.91534 A43 1.92469 0.00016 0.00549 -0.00015 0.00534 1.93003 A44 1.86996 -0.00018 -0.00463 -0.00080 -0.00544 1.86452 A45 1.86017 0.00006 -0.00334 0.00031 -0.00303 1.85714 A46 1.96679 0.00101 0.01132 0.00011 0.01146 1.97825 A47 1.95906 -0.00045 0.00218 -0.00010 0.00210 1.96115 A48 1.84896 -0.00005 -0.00362 0.00043 -0.00321 1.84575 A49 1.94552 -0.00043 -0.00570 0.00114 -0.00467 1.94085 A50 1.85499 -0.00033 -0.00411 -0.00120 -0.00528 1.84971 A51 1.88058 0.00026 -0.00095 -0.00053 -0.00144 1.87914 A52 1.91007 -0.00047 -0.00254 -0.00045 -0.00303 1.90704 A53 2.00890 0.00039 0.00331 0.00121 0.00455 2.01344 A54 1.75134 0.00029 0.00288 -0.00156 0.00133 1.75267 A55 1.93838 -0.00018 0.00460 -0.00108 0.00354 1.94192 A56 1.94671 -0.00046 -0.00885 0.00226 -0.00657 1.94014 A57 1.90111 0.00046 -0.00030 -0.00024 -0.00057 1.90053 A58 1.95917 0.00111 0.00059 -0.00077 0.00025 1.95941 A59 1.91621 -0.00086 -0.01687 0.00194 -0.01543 1.90079 A60 1.95664 -0.00037 0.00724 -0.00201 0.00462 1.96127 A61 1.93454 -0.00009 -0.00545 0.00315 -0.00271 1.93183 A62 1.88440 -0.00046 -0.00824 0.00053 -0.00816 1.87625 A63 1.80712 0.00061 0.02439 -0.00295 0.02312 1.83024 A64 1.96122 -0.00107 -0.00018 0.00023 -0.00011 1.96111 A65 1.90952 0.00040 -0.00010 0.00045 0.00037 1.90989 A66 1.90501 0.00095 0.00253 0.00025 0.00287 1.90788 A67 1.90189 -0.00006 -0.00323 0.00102 -0.00215 1.89973 A68 1.92647 0.00000 0.00381 -0.00249 0.00136 1.92783 A69 1.85675 -0.00017 -0.00304 0.00058 -0.00249 1.85426 A70 1.95685 0.00013 -0.00088 0.00152 0.00074 1.95759 A71 1.90915 -0.00058 0.00012 -0.00050 -0.00044 1.90871 A72 1.90868 0.00007 0.00022 -0.00126 -0.00104 1.90765 A73 1.90844 0.00026 0.00196 0.00022 0.00219 1.91063 A74 1.93488 -0.00021 -0.00405 -0.00002 -0.00413 1.93075 A75 1.84223 0.00032 0.00288 -0.00007 0.00283 1.84506 A76 1.98661 0.00000 -0.00233 0.00013 -0.00205 1.98456 A77 1.93585 -0.00042 0.00099 -0.00065 0.00027 1.93612 A78 1.88767 0.00035 0.00326 -0.00029 0.00295 1.89062 A79 1.89933 -0.00010 -0.00278 -0.00009 -0.00289 1.89644 A80 1.90047 0.00022 0.00179 0.00144 0.00315 1.90362 A81 1.84854 -0.00004 -0.00076 -0.00053 -0.00127 1.84727 A82 1.91372 -0.00007 -0.00098 0.00004 -0.00095 1.91278 A83 1.96135 0.00028 0.00010 0.00000 0.00010 1.96145 A84 1.93087 -0.00007 0.00152 -0.00010 0.00142 1.93229 A85 1.86920 0.00006 -0.00096 0.00017 -0.00079 1.86841 A86 1.88714 -0.00005 -0.00221 -0.00070 -0.00291 1.88423 A87 1.89914 -0.00017 0.00236 0.00057 0.00293 1.90207 A88 1.61552 0.00143 0.04923 0.00162 0.05433 1.66985 A89 1.85679 0.00010 0.00617 0.00444 0.01123 1.86802 A90 1.87331 0.00137 -0.00071 0.00415 0.00314 1.87645 A91 1.92655 -0.00102 0.00036 -0.00333 -0.00308 1.92347 A92 1.95278 0.00032 -0.00345 -0.00105 -0.00522 1.94756 A93 1.94764 -0.00011 -0.00087 -0.00098 -0.00143 1.94621 A94 1.90500 -0.00059 -0.00133 -0.00293 -0.00422 1.90079 A95 1.90414 0.00121 -0.00781 0.00511 -0.00073 1.90341 A96 1.92986 0.00000 0.00284 -0.00211 0.00019 1.93005 A97 1.94722 -0.00066 0.00103 -0.00104 -0.00033 1.94690 A98 1.90498 -0.00182 0.00791 -0.00594 0.00143 1.90641 A99 1.87063 0.00119 -0.00302 0.00515 0.00139 1.87202 A100 1.90569 0.00008 -0.00096 -0.00109 -0.00186 1.90383 A101 1.70478 -0.00018 0.01891 -0.00013 0.02418 1.72896 A102 1.99384 -0.00014 -0.00176 0.00023 -0.00153 1.99231 A103 1.91833 0.00010 0.00216 0.00009 0.00225 1.92058 A104 1.91735 -0.00038 -0.00332 -0.00061 -0.00393 1.91342 A105 1.87744 0.00007 0.00071 0.00024 0.00094 1.87838 A106 1.87273 0.00025 0.00122 0.00005 0.00127 1.87400 A107 1.88024 0.00013 0.00120 0.00001 0.00121 1.88146 A108 1.97701 0.00049 0.00151 0.00055 0.00205 1.97906 A109 1.91585 0.00037 0.00486 0.00065 0.00551 1.92136 A110 1.91704 -0.00042 -0.00511 -0.00142 -0.00653 1.91050 A111 1.88530 0.00002 0.00355 0.00110 0.00465 1.88995 A112 1.89143 -0.00047 -0.00505 -0.00070 -0.00574 1.88568 A113 1.87414 -0.00001 0.00014 -0.00020 -0.00006 1.87408 D1 0.01504 -0.00039 0.01012 0.00318 0.01330 0.02835 D2 -2.13814 -0.00008 0.01780 0.00522 0.02302 -2.11513 D3 2.06653 -0.00006 0.01767 0.00503 0.02270 2.08923 D4 -2.07266 0.00021 0.02057 0.00468 0.02525 -2.04741 D5 2.05734 0.00053 0.02825 0.00671 0.03497 2.09230 D6 -0.02117 0.00054 0.02812 0.00653 0.03465 0.01347 D7 2.13636 -0.00001 0.01594 0.00423 0.02018 2.15654 D8 -0.01682 0.00031 0.02362 0.00627 0.02989 0.01307 D9 -2.09533 0.00032 0.02349 0.00608 0.02957 -2.06576 D10 -0.55523 0.00033 -0.00766 -0.00353 -0.01118 -0.56642 D11 1.60739 0.00039 -0.00527 -0.00266 -0.00792 1.59947 D12 -2.61067 0.00036 -0.00754 -0.00267 -0.01020 -2.62088 D13 1.53854 -0.00009 -0.01397 -0.00458 -0.01855 1.51999 D14 -2.58202 -0.00003 -0.01159 -0.00372 -0.01529 -2.59731 D15 -0.51690 -0.00006 -0.01386 -0.00372 -0.01757 -0.53447 D16 -2.68851 -0.00005 -0.01084 -0.00483 -0.01567 -2.70418 D17 -0.52588 0.00001 -0.00846 -0.00396 -0.01241 -0.53829 D18 1.53924 -0.00002 -0.01073 -0.00397 -0.01470 1.52455 D19 0.55845 0.00015 -0.00996 -0.00178 -0.01175 0.54670 D20 -2.21172 0.00005 -0.02490 -0.00502 -0.02993 -2.24165 D21 2.70527 0.00012 -0.01621 -0.00224 -0.01845 2.68682 D22 -0.06491 0.00002 -0.03115 -0.00548 -0.03663 -0.10154 D23 -1.50262 0.00011 -0.01465 -0.00365 -0.01831 -1.52092 D24 2.01039 0.00001 -0.02959 -0.00689 -0.03649 1.97391 D25 0.85386 -0.00015 0.00171 0.00247 0.00418 0.85804 D26 -1.18596 0.00058 0.00739 0.00283 0.01022 -1.17573 D27 2.99205 0.00044 0.00771 0.00482 0.01253 3.00459 D28 -1.30030 -0.00093 0.00291 0.00302 0.00593 -1.29437 D29 2.94307 -0.00020 0.00859 0.00338 0.01197 2.95504 D30 0.83789 -0.00035 0.00891 0.00537 0.01428 0.85217 D31 2.90524 -0.00036 0.00369 0.00222 0.00592 2.91116 D32 0.86543 0.00037 0.00937 0.00258 0.01196 0.87739 D33 -1.23974 0.00023 0.00969 0.00458 0.01427 -1.22547 D34 -1.42657 -0.00052 -0.01741 0.00036 -0.01704 -1.44361 D35 2.78703 -0.00019 -0.01641 -0.00117 -0.01756 2.76946 D36 0.78145 -0.00012 -0.01530 -0.00071 -0.01599 0.76545 D37 0.61602 0.00002 -0.01427 -0.00020 -0.01446 0.60156 D38 -1.45357 0.00036 -0.01327 -0.00173 -0.01499 -1.46856 D39 2.82404 0.00043 -0.01216 -0.00127 -0.01342 2.81062 D40 2.74364 -0.00041 -0.01607 0.00018 -0.01589 2.72776 D41 0.67405 -0.00008 -0.01507 -0.00135 -0.01641 0.65764 D42 -1.33153 -0.00001 -0.01396 -0.00089 -0.01484 -1.34637 D43 -0.88014 0.00003 0.00709 -0.00047 0.00663 -0.87350 D44 1.11695 0.00048 0.01090 -0.00062 0.01027 1.12722 D45 -3.00670 0.00104 0.01760 -0.00124 0.01636 -2.99034 D46 1.90349 0.00015 0.01917 0.00220 0.02140 1.92489 D47 -2.38261 0.00060 0.02298 0.00204 0.02503 -2.35757 D48 -0.22307 0.00116 0.02969 0.00143 0.03113 -0.19195 D49 3.00396 0.00099 0.01071 0.00489 0.01560 3.01956 D50 -0.00079 0.00140 0.02619 0.00351 0.02971 0.02892 D51 0.29411 0.00089 -0.00557 0.00153 -0.00405 0.29006 D52 -2.71064 0.00130 0.00991 0.00016 0.01006 -2.70058 D53 1.04236 0.00021 -0.01212 -0.01281 -0.02493 1.01743 D54 -1.06966 0.00014 -0.01342 -0.01334 -0.02676 -1.09642 D55 -3.13564 0.00016 -0.01418 -0.01304 -0.02721 3.12034 D56 -0.79554 0.00021 -0.01057 -0.01230 -0.02287 -0.81841 D57 -2.90756 0.00014 -0.01186 -0.01283 -0.02470 -2.93226 D58 1.30965 0.00016 -0.01263 -0.01253 -0.02516 1.28450 D59 -3.04538 -0.00064 -0.02110 -0.01371 -0.03481 -3.08019 D60 1.12579 -0.00070 -0.02239 -0.01424 -0.03664 1.08914 D61 -0.94019 -0.00068 -0.02315 -0.01394 -0.03710 -0.97729 D62 -0.90994 0.00050 -0.01245 -0.00325 -0.01570 -0.92564 D63 -3.01876 -0.00012 -0.02157 -0.00550 -0.02707 -3.04583 D64 1.20759 -0.00008 -0.02157 -0.00479 -0.02636 1.18123 D65 1.02002 0.00037 -0.01560 -0.00218 -0.01777 1.00225 D66 -1.08880 -0.00025 -0.02471 -0.00443 -0.02914 -1.11794 D67 3.13756 -0.00021 -0.02472 -0.00373 -0.02844 3.10912 D68 -3.04708 0.00022 -0.01407 -0.00220 -0.01627 -3.06336 D69 1.12728 -0.00039 -0.02319 -0.00445 -0.02764 1.09964 D70 -0.92954 -0.00036 -0.02319 -0.00374 -0.02694 -0.95648 D71 -1.73441 0.00136 0.02631 -0.00189 0.02444 -1.70998 D72 1.66288 0.00074 0.01560 -0.00133 0.01429 1.67717 D73 0.37581 0.00048 0.02185 0.00067 0.02253 0.39834 D74 -2.51008 -0.00014 0.01114 0.00123 0.01238 -2.49770 D75 2.34636 0.00081 0.02532 -0.00033 0.02500 2.37136 D76 -0.53953 0.00018 0.01461 0.00023 0.01485 -0.52468 D77 -2.43035 0.00078 0.01270 0.00036 0.01306 -2.41729 D78 -0.23324 0.00044 0.01936 -0.00054 0.01884 -0.21441 D79 1.80386 0.00134 0.02226 -0.00126 0.02099 1.82485 D80 0.96257 0.00043 0.00291 0.00049 0.00342 0.96599 D81 -3.12350 0.00009 0.00957 -0.00041 0.00920 -3.11431 D82 -1.08640 0.00099 0.01247 -0.00112 0.01135 -1.07505 D83 1.87070 0.00006 -0.01444 -0.00509 -0.01953 1.85117 D84 -0.28781 -0.00024 -0.02209 -0.00609 -0.02817 -0.31598 D85 -2.33781 -0.00056 -0.02049 -0.00558 -0.02606 -2.36387 D86 -1.13812 0.00043 0.00065 -0.00646 -0.00581 -1.14394 D87 2.98655 0.00014 -0.00700 -0.00746 -0.01446 2.97209 D88 0.93655 -0.00019 -0.00540 -0.00695 -0.01235 0.92420 D89 -0.87279 -0.00081 -0.01272 0.00004 -0.01271 -0.88550 D90 -3.08661 -0.00067 -0.01618 -0.00152 -0.01763 -3.10424 D91 1.14854 -0.00071 -0.01399 -0.00109 -0.01507 1.13347 D92 1.29154 -0.00027 -0.00670 0.00092 -0.00582 1.28573 D93 -0.92228 -0.00014 -0.01016 -0.00064 -0.01074 -0.93302 D94 -2.97032 -0.00018 -0.00797 -0.00021 -0.00817 -2.97849 D95 -2.97382 -0.00023 -0.01041 0.00077 -0.00968 -2.98350 D96 1.09554 -0.00009 -0.01387 -0.00079 -0.01461 1.08094 D97 -0.95250 -0.00013 -0.01168 -0.00036 -0.01204 -0.96453 D98 1.07022 0.00019 -0.00108 0.00037 -0.00070 1.06951 D99 -1.16674 0.00019 -0.00693 -0.00005 -0.00699 -1.17374 D100 2.99219 0.00004 -0.00359 -0.00056 -0.00416 2.98803 D101 -2.99195 0.00004 0.00637 0.00127 0.00763 -2.98432 D102 1.05427 0.00004 0.00052 0.00084 0.00134 1.05561 D103 -1.06998 -0.00011 0.00386 0.00033 0.00417 -1.06581 D104 -0.94749 -0.00008 -0.00014 0.00053 0.00038 -0.94710 D105 3.09874 -0.00008 -0.00599 0.00010 -0.00591 3.09283 D106 0.97449 -0.00023 -0.00265 -0.00041 -0.00307 0.97141 D107 1.72286 -0.00004 -0.01624 0.00330 -0.01294 1.70992 D108 -2.40024 0.00000 -0.03488 0.00825 -0.02737 -2.42761 D109 -0.40178 0.00001 -0.01121 0.00465 -0.00586 -0.40764 D110 -0.50234 -0.00068 -0.02863 0.00231 -0.02631 -0.52865 D111 1.65774 -0.00064 -0.04727 0.00726 -0.04074 1.61700 D112 -2.62698 -0.00063 -0.02360 0.00365 -0.01923 -2.64621 D113 -2.53123 -0.00019 -0.02002 0.00344 -0.01656 -2.54779 D114 -0.37115 -0.00015 -0.03866 0.00839 -0.03099 -0.40214 D115 1.62731 -0.00014 -0.01499 0.00479 -0.00948 1.61783 D116 -2.70245 0.00073 0.02627 -0.00374 0.02250 -2.67995 D117 -0.55365 0.00027 0.02164 -0.00427 0.01737 -0.53628 D118 1.46633 0.00020 0.02318 -0.00543 0.01772 1.48405 D119 -0.52001 0.00024 0.02936 -0.00429 0.02502 -0.49499 D120 1.62879 -0.00022 0.02473 -0.00482 0.01989 1.64868 D121 -2.63442 -0.00029 0.02628 -0.00599 0.02024 -2.61418 D122 1.63066 -0.00014 0.02104 -0.00233 0.01869 1.64935 D123 -2.50373 -0.00060 0.01641 -0.00286 0.01356 -2.49016 D124 -0.48375 -0.00067 0.01796 -0.00402 0.01391 -0.46984 D125 -0.96635 -0.00033 0.01289 -0.01065 0.00223 -0.96412 D126 -3.04304 -0.00054 0.01469 -0.01088 0.00379 -3.03925 D127 1.11353 -0.00047 0.01048 -0.01155 -0.00108 1.11245 D128 -2.98800 0.00024 0.01776 -0.01020 0.00757 -2.98043 D129 1.21850 0.00002 0.01956 -0.01044 0.00913 1.22762 D130 -0.90812 0.00010 0.01535 -0.01110 0.00426 -0.90386 D131 1.14949 0.00045 0.01801 -0.01017 0.00785 1.15734 D132 -0.92719 0.00024 0.01981 -0.01041 0.00940 -0.91779 D133 -3.05381 0.00031 0.01560 -0.01107 0.00454 -3.04927 D134 -0.52857 0.00057 0.02971 -0.00171 0.02802 -0.50056 D135 1.58638 0.00007 0.02544 0.00005 0.02547 1.61185 D136 -2.67162 0.00062 0.02315 0.00114 0.02430 -2.64732 D137 -2.67839 0.00095 0.05500 -0.00600 0.04977 -2.62862 D138 -0.56344 0.00045 0.05072 -0.00424 0.04722 -0.51622 D139 1.46175 0.00100 0.04843 -0.00316 0.04605 1.50780 D140 1.63681 0.00052 0.03342 -0.00440 0.02824 1.66505 D141 -2.53142 0.00002 0.02914 -0.00264 0.02570 -2.50573 D142 -0.50623 0.00057 0.02685 -0.00156 0.02452 -0.48171 D143 2.86127 -0.00198 -0.18415 0.00639 -0.17747 2.68380 D144 -1.24751 -0.00123 -0.19872 0.00899 -0.18977 -1.43728 D145 0.76911 -0.00147 -0.19768 0.00944 -0.18801 0.58110 D146 -2.47308 0.00177 0.23086 -0.02078 0.21009 -2.26299 D147 1.64320 0.00093 0.23118 -0.01883 0.21251 1.85570 D148 -0.40877 0.00093 0.22913 -0.02121 0.20789 -0.20088 D149 1.08267 -0.00019 0.00315 -0.00175 0.00135 1.08402 D150 -3.08041 -0.00017 0.00514 -0.00080 0.00430 -3.07610 D151 -1.07076 -0.00006 0.00878 -0.00186 0.00687 -1.06389 D152 -1.03665 0.00004 0.00562 -0.00317 0.00245 -1.03420 D153 1.08346 0.00006 0.00761 -0.00223 0.00540 1.08886 D154 3.09311 0.00017 0.01125 -0.00328 0.00797 3.10107 D155 -3.06960 0.00028 0.00904 -0.00305 0.00595 -3.06365 D156 -0.94949 0.00030 0.01103 -0.00211 0.00890 -0.94059 D157 1.06015 0.00041 0.01466 -0.00316 0.01147 1.07162 D158 -0.51314 -0.00091 -0.03425 0.00524 -0.02906 -0.54220 D159 -2.68174 -0.00028 -0.03178 0.00606 -0.02576 -2.70750 D160 1.59411 -0.00030 -0.03034 0.00598 -0.02439 1.56973 D161 -2.63366 -0.00045 -0.03518 0.00471 -0.03051 -2.66417 D162 1.48093 0.00018 -0.03271 0.00554 -0.02720 1.45372 D163 -0.52640 0.00016 -0.03128 0.00545 -0.02583 -0.55224 D164 1.62550 -0.00088 -0.03751 0.00467 -0.03286 1.59264 D165 -0.54310 -0.00025 -0.03504 0.00550 -0.02956 -0.57266 D166 -2.55043 -0.00027 -0.03360 0.00541 -0.02819 -2.57862 D167 -0.97030 0.00295 0.09164 0.00958 0.09996 -0.87034 D168 -3.06331 0.00182 0.09278 0.00630 0.09841 -2.96489 D169 1.14553 0.00229 0.09460 0.00922 0.10335 1.24889 D170 0.77104 -0.00238 0.06172 -0.02581 0.03633 0.80737 D171 -1.32418 -0.00090 0.05518 -0.02042 0.03492 -1.28926 D172 2.83449 -0.00055 0.05371 -0.01685 0.03739 2.87188 D173 2.81171 -0.00051 0.06271 -0.01871 0.04405 2.85576 D174 0.71650 0.00097 0.05617 -0.01332 0.04264 0.75913 D175 -1.40802 0.00132 0.05470 -0.00975 0.04510 -1.36292 D176 -1.33124 -0.00112 0.05786 -0.02400 0.03380 -1.29744 D177 2.85673 0.00035 0.05133 -0.01861 0.03238 2.88911 D178 0.73221 0.00071 0.04985 -0.01504 0.03485 0.76706 D179 -0.20662 0.00080 -0.18129 0.02869 -0.15244 -0.35906 D180 1.90387 0.00043 -0.17780 0.02560 -0.15179 1.75208 D181 -2.31752 0.00022 -0.17640 0.02400 -0.15245 -2.46997 Item Value Threshold Converged? Maximum Force 0.002953 0.000450 NO RMS Force 0.000613 0.000300 NO Maximum Displacement 0.572108 0.001800 NO RMS Displacement 0.095409 0.001200 NO Predicted change in Energy=-1.541886D-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 3.393389 -0.236311 1.762484 2 6 0 2.505428 -1.432847 1.302520 3 6 0 3.689956 0.556988 0.462880 4 6 0 2.417414 -1.232859 -0.199808 5 6 0 3.733051 -0.579005 -0.624533 6 6 0 2.649322 1.699015 0.175658 7 6 0 1.286870 1.435638 -0.512562 8 8 0 1.196533 1.653424 -1.716006 9 6 0 1.295249 -1.203084 -0.931029 10 1 0 1.373201 -0.936737 -1.981251 11 6 0 -0.106216 -1.326013 -0.416090 12 6 0 -0.863174 0.049915 -0.433490 13 6 0 -0.055379 1.216209 0.254563 14 6 0 -2.326564 -0.060215 0.159437 15 6 0 -2.395067 0.389208 1.652318 16 6 0 -1.075518 0.159770 2.390114 17 6 0 0.082863 0.980260 1.781106 18 6 0 -0.745016 2.595596 0.016933 19 1 0 -0.952194 0.326501 -1.487769 20 16 0 -3.483632 0.962176 -0.891030 21 6 0 -4.985323 -0.004199 -0.498939 22 6 0 -4.642625 -1.471056 -0.722183 23 16 0 -3.017224 -1.834872 0.062586 24 6 0 4.957969 -1.499253 -0.392950 25 6 0 3.825725 -0.079443 -2.071543 26 1 0 4.326059 -0.588139 2.210727 27 1 0 2.906812 0.385458 2.518048 28 1 0 1.532708 -1.458454 1.794194 29 1 0 2.987581 -2.389715 1.532789 30 1 0 4.662526 1.057957 0.534138 31 1 0 3.126906 2.416333 -0.497106 32 1 0 2.464394 2.221644 1.121558 33 1 0 -0.118204 -1.757898 0.586195 34 1 0 -0.674636 -2.007703 -1.052564 35 1 0 -2.646647 1.451678 1.700947 36 1 0 -3.208328 -0.140198 2.151684 37 1 0 -1.197829 0.428053 3.444647 38 1 0 -0.837100 -0.909639 2.381700 39 1 0 1.019503 0.483916 2.013425 40 1 0 0.130204 1.956009 2.277653 41 1 0 -0.084805 3.400345 0.359316 42 1 0 -1.678882 2.692585 0.568007 43 1 0 -0.941884 2.750824 -1.045271 44 1 0 -5.778028 0.331081 -1.173870 45 1 0 -5.295724 0.182342 0.532176 46 1 0 -4.584403 -1.693623 -1.790020 47 1 0 -5.381772 -2.131410 -0.258976 48 1 0 4.980478 -1.973977 0.589716 49 1 0 5.884761 -0.926132 -0.505735 50 1 0 4.964990 -2.297695 -1.141941 51 1 0 3.054374 0.642546 -2.329286 52 1 0 3.752600 -0.923624 -2.766565 53 1 0 4.800635 0.393531 -2.232700 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4937154 0.1475679 0.1421031 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 2526.8441817231 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 = 2526.7631212990 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999589 0.028607 -0.001806 -0.000458 Ang= 3.29 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= 26320332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.33D-15 for 365. Iteration 1 A*A^-1 deviation from orthogonality is 1.96D-15 for 2939 2303. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 365. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1927 1704. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.87144905 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 0.000455882 0.000006110 -0.000394097 2 6 -0.000332721 0.000271856 0.000105784 3 6 -0.000196090 -0.000195944 -0.000038786 4 6 0.000138783 -0.000016726 0.000349074 5 6 0.000173599 -0.000006103 -0.000186554 6 6 -0.000083875 0.000044607 -0.000171590 7 6 0.000230961 -0.000233977 0.000650045 8 8 -0.000308806 0.000402664 0.000227047 9 6 -0.000567049 0.000123562 -0.000070378 10 1 -0.000046063 0.000012379 0.000123968 11 6 0.000312107 0.000110872 -0.000374282 12 6 -0.000107241 0.000064266 0.000360215 13 6 -0.000148952 0.000476021 -0.000350105 14 6 0.000567446 -0.000490944 -0.000865109 15 6 0.000296246 -0.000460628 0.000158207 16 6 -0.000231290 0.000105817 0.000176115 17 6 0.000400294 -0.000021600 -0.000055528 18 6 0.000094139 -0.000555076 -0.000195955 19 1 0.000041539 0.000061015 -0.000040607 20 16 0.000096557 0.000660535 0.000520900 21 6 0.000060721 0.000527976 -0.000017016 22 6 -0.000012352 0.000070669 -0.000296339 23 16 -0.000882033 0.000171872 0.000441056 24 6 -0.000345961 -0.000062697 -0.000091181 25 6 0.000064863 -0.000313450 -0.000077498 26 1 -0.000000715 -0.000052099 0.000168329 27 1 -0.000036373 0.000011230 -0.000055290 28 1 -0.000056649 -0.000060555 0.000109312 29 1 0.000068756 -0.000017327 -0.000134690 30 1 0.000016805 -0.000031483 0.000020085 31 1 -0.000071642 -0.000010680 0.000008481 32 1 -0.000054026 0.000012934 -0.000087480 33 1 0.000002483 0.000063534 -0.000211172 34 1 0.000171046 -0.000071552 0.000021145 35 1 -0.000036403 0.000022650 0.000114382 36 1 0.000015783 -0.000185335 -0.000026992 37 1 -0.000001181 -0.000086568 0.000003111 38 1 -0.000280134 -0.000097974 0.000263919 39 1 0.000092151 -0.000024491 -0.000004782 40 1 -0.000006634 0.000011615 0.000114845 41 1 -0.000025183 0.000040891 0.000068106 42 1 -0.000120971 -0.000097350 0.000029967 43 1 -0.000072895 -0.000091919 -0.000039765 44 1 -0.000032476 0.000036370 -0.000115857 45 1 0.000093140 0.000083236 -0.000203430 46 1 -0.000130671 0.000114559 0.000018153 47 1 0.000261713 -0.000074180 0.000104395 48 1 0.000030190 -0.000008269 0.000104727 49 1 0.000029741 -0.000057479 0.000007152 50 1 0.000015704 -0.000065013 0.000014348 51 1 0.000273928 -0.000219466 -0.000143272 52 1 0.000057017 0.000079096 0.000013784 53 1 0.000126792 0.000022551 -0.000048893 ------------------------------------------------------------------- Cartesian Forces: Max 0.000882033 RMS 0.000228294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000769990 RMS 0.000201538 Search for a local minimum. Step number 17 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 10 11 14 13 15 16 17 DE= -9.85D-04 DEPred=-1.54D-03 R= 6.39D-01 TightC=F SS= 1.41D+00 RLast= 6.50D-01 DXNew= 1.0000D-01 1.9501D+00 Trust test= 6.39D-01 RLast= 6.50D-01 DXMaxT set to 1.00D-01 ITU= 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00213 0.00224 0.00246 0.00301 0.00330 Eigenvalues --- 0.00466 0.00499 0.00628 0.00892 0.01315 Eigenvalues --- 0.01329 0.01517 0.01686 0.01775 0.02149 Eigenvalues --- 0.02407 0.02509 0.02866 0.02913 0.03435 Eigenvalues --- 0.03591 0.03771 0.03840 0.04082 0.04117 Eigenvalues --- 0.04205 0.04295 0.04434 0.04532 0.04649 Eigenvalues --- 0.04810 0.04894 0.05023 0.05091 0.05145 Eigenvalues --- 0.05223 0.05272 0.05391 0.05446 0.05520 Eigenvalues --- 0.05578 0.05600 0.05709 0.05760 0.05826 Eigenvalues --- 0.05942 0.06086 0.06132 0.06499 0.06598 Eigenvalues --- 0.06914 0.07092 0.07267 0.07594 0.07839 Eigenvalues --- 0.07990 0.08087 0.08328 0.08451 0.08512 Eigenvalues --- 0.08691 0.08851 0.09228 0.09590 0.09882 Eigenvalues --- 0.10030 0.10525 0.10784 0.10930 0.11143 Eigenvalues --- 0.11270 0.11335 0.11721 0.12216 0.12365 Eigenvalues --- 0.12765 0.14375 0.15585 0.15856 0.15900 Eigenvalues --- 0.15952 0.15981 0.16000 0.16005 0.16018 Eigenvalues --- 0.16131 0.16254 0.16386 0.16772 0.17712 Eigenvalues --- 0.18799 0.19697 0.20073 0.20577 0.20873 Eigenvalues --- 0.21137 0.21767 0.22565 0.23851 0.24295 Eigenvalues --- 0.24935 0.25068 0.25199 0.25623 0.26126 Eigenvalues --- 0.26251 0.26657 0.26907 0.27412 0.27470 Eigenvalues --- 0.27538 0.27773 0.28488 0.28997 0.29282 Eigenvalues --- 0.29315 0.29994 0.30162 0.31119 0.32379 Eigenvalues --- 0.33469 0.33516 0.33594 0.33810 0.33837 Eigenvalues --- 0.33858 0.33897 0.34007 0.34023 0.34027 Eigenvalues --- 0.34041 0.34067 0.34085 0.34092 0.34135 Eigenvalues --- 0.34149 0.34163 0.34176 0.34213 0.34246 Eigenvalues --- 0.34306 0.34341 0.34406 0.34522 0.34538 Eigenvalues --- 0.34652 0.34927 0.35122 0.35330 0.36733 Eigenvalues --- 0.39272 0.54539 0.86277 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 RFO step: Lambda=-3.36170007D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.49329 0.11768 0.38902 Iteration 1 RMS(Cart)= 0.01073786 RMS(Int)= 0.00015688 Iteration 2 RMS(Cart)= 0.00009183 RMS(Int)= 0.00014766 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00014766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94685 0.00013 -0.00054 0.00098 0.00045 2.94730 R2 2.93136 0.00011 -0.00051 0.00102 0.00051 2.93187 R3 2.06541 -0.00007 0.00013 -0.00028 -0.00015 2.06526 R4 2.06511 0.00001 -0.00011 0.00020 0.00009 2.06520 R5 2.86886 0.00012 -0.00014 -0.00043 -0.00057 2.86829 R6 2.06022 -0.00006 0.00009 -0.00027 -0.00018 2.06004 R7 2.07103 -0.00003 -0.00011 0.00028 0.00017 2.07121 R8 2.97283 -0.00005 -0.00026 0.00122 0.00096 2.97379 R9 2.96972 -0.00022 -0.00053 0.00085 0.00032 2.97004 R10 2.07176 -0.00002 0.00005 -0.00006 -0.00001 2.07175 R11 2.89000 -0.00049 -0.00043 -0.00043 -0.00087 2.88913 R12 2.53169 -0.00034 0.00019 -0.00035 -0.00016 2.53153 R13 2.92811 0.00008 -0.00001 -0.00030 -0.00031 2.92780 R14 2.89812 -0.00006 0.00002 -0.00028 -0.00026 2.89786 R15 2.92712 -0.00035 -0.00007 -0.00008 -0.00015 2.92697 R16 2.06598 -0.00002 -0.00001 -0.00005 -0.00006 2.06592 R17 2.07187 0.00003 0.00011 -0.00016 -0.00005 2.07182 R18 2.31742 0.00002 0.00032 -0.00036 -0.00004 2.31737 R19 2.95080 0.00022 0.00047 0.00001 0.00049 2.95128 R20 2.05275 0.00011 0.00026 -0.00034 -0.00008 2.05267 R21 2.83104 -0.00005 -0.00030 0.00000 -0.00031 2.83074 R22 2.96781 -0.00028 -0.00074 0.00054 -0.00021 2.96760 R23 2.06253 0.00021 -0.00002 0.00039 0.00037 2.06290 R24 2.06396 -0.00003 0.00016 -0.00024 -0.00008 2.06388 R25 2.97966 -0.00058 -0.00086 -0.00066 -0.00152 2.97814 R26 2.99103 -0.00049 -0.00099 -0.00010 -0.00114 2.98988 R27 2.06658 -0.00006 0.00011 -0.00025 -0.00013 2.06644 R28 2.93067 -0.00016 0.00023 -0.00063 -0.00037 2.93030 R29 2.94868 0.00005 -0.00023 -0.00013 -0.00036 2.94832 R30 2.94904 -0.00077 -0.00014 -0.00145 -0.00163 2.94741 R31 3.52907 -0.00063 -0.00142 -0.00133 -0.00253 3.52654 R32 3.60329 0.00019 -0.00064 -0.00014 -0.00055 3.60274 R33 2.88961 0.00005 -0.00043 0.00054 0.00013 2.88974 R34 2.06534 -0.00002 0.00006 -0.00011 -0.00005 2.06529 R35 2.06234 0.00013 0.00017 -0.00004 0.00012 2.06246 R36 2.91896 0.00005 -0.00057 0.00127 0.00074 2.91970 R37 2.06921 -0.00003 0.00003 -0.00010 -0.00007 2.06914 R38 2.07057 0.00023 0.00001 0.00052 0.00053 2.07110 R39 2.05070 -0.00008 -0.00011 0.00002 -0.00009 2.05061 R40 2.07085 -0.00002 -0.00003 -0.00008 -0.00011 2.07074 R41 2.07072 0.00003 0.00002 0.00003 0.00005 2.07077 R42 2.05728 -0.00002 0.00021 -0.00020 0.00001 2.05729 R43 2.06243 0.00001 0.00022 -0.00033 -0.00011 2.06232 R44 3.45499 -0.00017 -0.00053 0.00076 0.00012 3.45511 R45 2.87769 0.00012 -0.00035 0.00167 0.00105 2.87875 R46 2.06692 -0.00009 0.00003 -0.00019 -0.00016 2.06676 R47 2.06521 0.00023 0.00025 -0.00010 0.00015 2.06536 R48 3.47943 -0.00018 -0.00087 0.00153 0.00054 3.47997 R49 2.06422 0.00002 -0.00002 -0.00012 -0.00013 2.06408 R50 2.06747 -0.00012 0.00002 -0.00023 -0.00021 2.06727 R51 2.06275 -0.00011 0.00004 0.00004 0.00007 2.06282 R52 2.07021 -0.00004 0.00003 -0.00015 -0.00012 2.07008 R53 2.06884 0.00002 0.00005 0.00004 0.00009 2.06893 R54 2.05510 0.00033 0.00013 0.00004 0.00017 2.05527 R55 2.07099 -0.00008 -0.00006 0.00019 0.00013 2.07112 R56 2.07020 0.00001 0.00001 -0.00011 -0.00010 2.07009 A1 1.82777 -0.00010 0.00050 0.00044 0.00092 1.82868 A2 1.93894 -0.00004 0.00010 -0.00061 -0.00050 1.93844 A3 1.96814 0.00010 -0.00063 0.00072 0.00010 1.96824 A4 1.92311 -0.00007 0.00061 -0.00053 0.00009 1.92320 A5 1.95347 0.00010 -0.00055 0.00027 -0.00028 1.95319 A6 1.85412 0.00001 -0.00001 -0.00032 -0.00033 1.85379 A7 1.79653 0.00006 -0.00025 -0.00028 -0.00054 1.79600 A8 1.97474 0.00002 -0.00006 0.00018 0.00012 1.97486 A9 1.93633 0.00000 -0.00056 0.00096 0.00040 1.93673 A10 1.97976 -0.00013 0.00120 -0.00134 -0.00014 1.97962 A11 1.92671 0.00008 -0.00066 0.00076 0.00010 1.92681 A12 1.85174 -0.00003 0.00027 -0.00020 0.00006 1.85180 A13 1.78755 0.00002 0.00035 0.00053 0.00088 1.78843 A14 1.98031 0.00051 0.00043 0.00023 0.00065 1.98097 A15 1.92713 -0.00008 -0.00023 0.00003 -0.00019 1.92693 A16 2.00046 -0.00045 -0.00081 0.00028 -0.00052 1.99994 A17 1.92900 0.00022 0.00031 -0.00026 0.00004 1.92905 A18 1.84133 -0.00021 -0.00004 -0.00078 -0.00082 1.84051 A19 1.85592 -0.00004 0.00002 -0.00087 -0.00086 1.85506 A20 2.20385 0.00017 0.00024 0.00125 0.00152 2.20537 A21 2.16458 -0.00013 -0.00093 -0.00013 -0.00106 2.16351 A22 1.66413 0.00024 0.00023 0.00031 0.00054 1.66467 A23 1.92539 0.00011 -0.00020 0.00060 0.00040 1.92579 A24 2.00273 -0.00038 0.00030 0.00087 0.00117 2.00390 A25 1.96562 -0.00027 0.00028 -0.00085 -0.00057 1.96505 A26 2.04125 -0.00011 -0.00139 -0.00097 -0.00236 2.03889 A27 1.86158 0.00036 0.00074 0.00012 0.00085 1.86243 A28 2.14134 -0.00014 -0.00062 0.00036 -0.00026 2.14109 A29 1.87550 -0.00015 -0.00072 0.00127 0.00054 1.87603 A30 1.87593 0.00013 0.00078 -0.00078 0.00000 1.87593 A31 1.79506 -0.00003 0.00025 -0.00103 -0.00077 1.79429 A32 1.89232 0.00016 0.00014 0.00013 0.00026 1.89259 A33 1.86693 0.00004 0.00021 0.00008 0.00029 1.86722 A34 2.06079 -0.00033 -0.00043 0.00028 -0.00015 2.06064 A35 2.16724 -0.00033 -0.00062 -0.00004 -0.00066 2.16658 A36 2.03057 0.00068 0.00101 -0.00013 0.00088 2.03145 A37 2.06353 -0.00005 -0.00019 -0.00055 -0.00074 2.06279 A38 2.20700 0.00003 0.00008 0.00078 0.00087 2.20786 A39 2.00376 0.00000 0.00007 -0.00042 -0.00035 2.00341 A40 1.95540 -0.00035 -0.00094 0.00007 -0.00089 1.95451 A41 1.93734 0.00012 0.00010 0.00089 0.00099 1.93833 A42 1.91534 0.00020 0.00051 -0.00067 -0.00015 1.91519 A43 1.93003 0.00018 -0.00009 -0.00018 -0.00027 1.92977 A44 1.86452 -0.00014 0.00055 -0.00089 -0.00034 1.86418 A45 1.85714 0.00000 -0.00006 0.00074 0.00068 1.85782 A46 1.97825 0.00034 -0.00042 0.00016 -0.00024 1.97801 A47 1.96115 -0.00014 -0.00002 -0.00020 -0.00021 1.96094 A48 1.84575 0.00005 -0.00010 0.00166 0.00155 1.84730 A49 1.94085 -0.00023 -0.00035 -0.00049 -0.00088 1.93996 A50 1.84971 -0.00012 0.00072 -0.00106 -0.00033 1.84938 A51 1.87914 0.00010 0.00027 -0.00002 0.00027 1.87941 A52 1.90704 -0.00003 0.00032 0.00013 0.00045 1.90749 A53 2.01344 -0.00011 -0.00073 -0.00028 -0.00100 2.01244 A54 1.75267 0.00030 0.00070 0.00101 0.00171 1.75438 A55 1.94192 0.00014 0.00040 -0.00211 -0.00171 1.94021 A56 1.94014 -0.00046 -0.00089 0.00032 -0.00056 1.93957 A57 1.90053 0.00014 0.00015 0.00131 0.00145 1.90198 A58 1.95941 0.00043 0.00016 0.00001 0.00031 1.95972 A59 1.90079 -0.00034 -0.00022 -0.00033 -0.00074 1.90005 A60 1.96127 -0.00040 0.00111 -0.00048 0.00039 1.96166 A61 1.93183 -0.00034 -0.00122 0.00143 0.00006 1.93189 A62 1.87625 -0.00002 0.00021 0.00006 0.00013 1.87638 A63 1.83024 0.00067 -0.00009 -0.00068 -0.00017 1.83007 A64 1.96111 -0.00029 -0.00003 -0.00130 -0.00139 1.95972 A65 1.90989 0.00010 -0.00023 -0.00002 -0.00024 1.90965 A66 1.90788 -0.00005 -0.00025 -0.00041 -0.00062 1.90726 A67 1.89973 0.00001 -0.00045 0.00091 0.00048 1.90022 A68 1.92783 0.00027 0.00112 0.00019 0.00133 1.92916 A69 1.85426 -0.00003 -0.00019 0.00075 0.00055 1.85481 A70 1.95759 -0.00006 -0.00079 0.00076 0.00000 1.95759 A71 1.90871 -0.00016 0.00028 -0.00112 -0.00085 1.90786 A72 1.90765 0.00012 0.00063 -0.00056 0.00007 1.90772 A73 1.91063 0.00006 -0.00017 0.00026 0.00009 1.91072 A74 1.93075 -0.00004 0.00016 0.00016 0.00030 1.93105 A75 1.84506 0.00008 -0.00006 0.00045 0.00039 1.84545 A76 1.98456 -0.00021 -0.00007 -0.00075 -0.00079 1.98377 A77 1.93612 -0.00008 0.00034 -0.00210 -0.00179 1.93433 A78 1.89062 0.00014 0.00006 0.00080 0.00086 1.89148 A79 1.89644 0.00012 0.00014 -0.00007 0.00006 1.89650 A80 1.90362 0.00008 -0.00074 0.00207 0.00131 1.90493 A81 1.84727 -0.00005 0.00028 0.00021 0.00050 1.84777 A82 1.91278 0.00002 0.00001 0.00018 0.00019 1.91297 A83 1.96145 -0.00010 0.00000 0.00029 0.00029 1.96174 A84 1.93229 -0.00009 0.00000 -0.00085 -0.00085 1.93144 A85 1.86841 0.00011 -0.00006 0.00021 0.00015 1.86856 A86 1.88423 0.00005 0.00042 0.00071 0.00113 1.88536 A87 1.90207 0.00001 -0.00036 -0.00048 -0.00084 1.90123 A88 1.66985 -0.00062 -0.00407 -0.00118 -0.00384 1.66602 A89 1.86802 0.00022 -0.00275 0.00305 0.00056 1.86858 A90 1.87645 -0.00017 -0.00193 -0.00008 -0.00213 1.87432 A91 1.92347 0.00004 0.00173 -0.00069 0.00099 1.92445 A92 1.94756 -0.00014 0.00100 -0.00109 -0.00033 1.94723 A93 1.94621 0.00003 0.00031 0.00020 0.00064 1.94685 A94 1.90079 0.00001 0.00150 -0.00134 0.00019 1.90098 A95 1.90341 0.00007 -0.00335 0.00435 0.00158 1.90498 A96 1.93005 0.00002 0.00126 -0.00033 0.00075 1.93080 A97 1.94690 -0.00014 0.00066 -0.00234 -0.00176 1.94514 A98 1.90641 -0.00003 0.00304 -0.00368 -0.00079 1.90562 A99 1.87202 0.00004 -0.00214 0.00200 -0.00036 1.87166 A100 1.90383 0.00004 0.00049 0.00001 0.00055 1.90438 A101 1.72896 -0.00061 -0.00324 -0.00006 -0.00157 1.72739 A102 1.99231 0.00006 -0.00006 0.00017 0.00010 1.99241 A103 1.92058 -0.00007 -0.00011 -0.00018 -0.00029 1.92029 A104 1.91342 -0.00009 0.00041 -0.00027 0.00014 1.91356 A105 1.87838 0.00002 -0.00014 0.00012 -0.00002 1.87836 A106 1.87400 0.00003 -0.00006 0.00005 -0.00002 1.87399 A107 1.88146 0.00006 -0.00004 0.00013 0.00009 1.88155 A108 1.97906 -0.00029 -0.00032 -0.00024 -0.00055 1.97850 A109 1.92136 0.00012 -0.00048 -0.00004 -0.00051 1.92085 A110 1.91050 -0.00002 0.00087 -0.00009 0.00078 1.91129 A111 1.88995 0.00009 -0.00066 0.00016 -0.00050 1.88944 A112 1.88568 0.00010 0.00051 0.00038 0.00089 1.88657 A113 1.87408 0.00002 0.00010 -0.00016 -0.00007 1.87401 D1 0.02835 -0.00015 -0.00192 -0.00771 -0.00962 0.01873 D2 -2.11513 -0.00005 -0.00318 -0.00599 -0.00916 -2.12429 D3 2.08923 -0.00003 -0.00308 -0.00653 -0.00961 2.07962 D4 -2.04741 0.00001 -0.00299 -0.00702 -0.01001 -2.05741 D5 2.09230 0.00011 -0.00426 -0.00530 -0.00955 2.08275 D6 0.01347 0.00013 -0.00416 -0.00584 -0.00999 0.00348 D7 2.15654 -0.00004 -0.00263 -0.00668 -0.00931 2.14724 D8 0.01307 0.00006 -0.00389 -0.00496 -0.00885 0.00422 D9 -2.06576 0.00008 -0.00379 -0.00550 -0.00929 -2.07506 D10 -0.56642 0.00031 0.00202 0.00663 0.00865 -0.55777 D11 1.59947 0.00006 0.00150 0.00747 0.00897 1.60844 D12 -2.62088 0.00008 0.00158 0.00664 0.00821 -2.61266 D13 1.51999 0.00017 0.00275 0.00589 0.00863 1.52862 D14 -2.59731 -0.00007 0.00223 0.00672 0.00895 -2.58836 D15 -0.53447 -0.00006 0.00230 0.00589 0.00819 -0.52628 D16 -2.70418 0.00020 0.00278 0.00532 0.00809 -2.69608 D17 -0.53829 -0.00005 0.00226 0.00615 0.00841 -0.52988 D18 1.52455 -0.00004 0.00233 0.00532 0.00766 1.53221 D19 0.54670 0.00003 0.00121 0.00659 0.00780 0.55450 D20 -2.24165 0.00008 0.00330 0.00598 0.00928 -2.23237 D21 2.68682 0.00003 0.00163 0.00589 0.00751 2.69433 D22 -0.10154 0.00008 0.00372 0.00528 0.00899 -0.09255 D23 -1.52092 -0.00004 0.00229 0.00528 0.00757 -1.51335 D24 1.97391 0.00001 0.00439 0.00467 0.00905 1.98296 D25 0.85804 -0.00012 -0.00130 -0.00244 -0.00375 0.85429 D26 -1.17573 0.00004 -0.00166 -0.00182 -0.00348 -1.17922 D27 3.00459 -0.00026 -0.00268 -0.00304 -0.00572 2.99887 D28 -1.29437 -0.00052 -0.00162 -0.00325 -0.00487 -1.29924 D29 2.95504 -0.00036 -0.00197 -0.00263 -0.00460 2.95043 D30 0.85217 -0.00065 -0.00299 -0.00385 -0.00684 0.84534 D31 2.91116 -0.00010 -0.00124 -0.00224 -0.00348 2.90769 D32 0.87739 0.00005 -0.00159 -0.00162 -0.00321 0.87417 D33 -1.22547 -0.00024 -0.00261 -0.00283 -0.00545 -1.23092 D34 -1.44361 -0.00026 0.00034 -0.00005 0.00030 -1.44331 D35 2.76946 0.00001 0.00108 -0.00002 0.00106 2.77052 D36 0.76545 -0.00002 0.00081 -0.00036 0.00046 0.76592 D37 0.60156 -0.00018 0.00053 0.00103 0.00156 0.60312 D38 -1.46856 0.00010 0.00127 0.00105 0.00232 -1.46623 D39 2.81062 0.00006 0.00101 0.00072 0.00172 2.81235 D40 2.72776 -0.00032 0.00039 0.00032 0.00071 2.72847 D41 0.65764 -0.00005 0.00113 0.00034 0.00148 0.65912 D42 -1.34637 -0.00008 0.00087 0.00001 0.00088 -1.34549 D43 -0.87350 0.00008 0.00002 -0.00273 -0.00271 -0.87621 D44 1.12722 0.00024 -0.00001 -0.00215 -0.00216 1.12506 D45 -2.99034 0.00042 0.00010 -0.00357 -0.00346 -2.99380 D46 1.92489 0.00011 -0.00171 -0.00178 -0.00348 1.92141 D47 -2.35757 0.00027 -0.00173 -0.00119 -0.00293 -2.36051 D48 -0.19195 0.00045 -0.00163 -0.00261 -0.00424 -0.19619 D49 3.01956 0.00022 -0.00280 0.00354 0.00074 3.02030 D50 0.02892 0.00036 -0.00257 0.00526 0.00269 0.03161 D51 0.29006 0.00025 -0.00060 0.00289 0.00229 0.29235 D52 -2.70058 0.00038 -0.00038 0.00461 0.00424 -2.69634 D53 1.01743 0.00011 0.00685 0.00187 0.00873 1.02616 D54 -1.09642 0.00010 0.00716 0.00174 0.00890 -1.08752 D55 3.12034 0.00013 0.00703 0.00185 0.00888 3.12921 D56 -0.81841 -0.00010 0.00655 0.00160 0.00816 -0.81025 D57 -2.93226 -0.00011 0.00686 0.00147 0.00833 -2.92393 D58 1.28450 -0.00008 0.00673 0.00157 0.00831 1.29280 D59 -3.08019 -0.00005 0.00759 0.00340 0.01099 -3.06920 D60 1.08914 -0.00006 0.00790 0.00327 0.01116 1.10031 D61 -0.97729 -0.00003 0.00776 0.00338 0.01114 -0.96615 D62 -0.92564 0.00004 0.00202 -0.00370 -0.00168 -0.92733 D63 -3.04583 0.00004 0.00344 -0.00371 -0.00028 -3.04611 D64 1.18123 -0.00004 0.00308 -0.00344 -0.00036 1.18087 D65 1.00225 0.00002 0.00157 -0.00334 -0.00176 1.00049 D66 -1.11794 0.00002 0.00299 -0.00335 -0.00035 -1.11829 D67 3.10912 -0.00007 0.00263 -0.00307 -0.00044 3.10868 D68 -3.06336 -0.00012 0.00154 -0.00512 -0.00358 -3.06694 D69 1.09964 -0.00012 0.00296 -0.00513 -0.00217 1.09747 D70 -0.95648 -0.00020 0.00260 -0.00486 -0.00226 -0.95874 D71 -1.70998 0.00045 0.00015 -0.00195 -0.00179 -1.71177 D72 1.67717 0.00023 0.00019 -0.00247 -0.00227 1.67490 D73 0.39834 0.00013 -0.00101 -0.00091 -0.00191 0.39643 D74 -2.49770 -0.00008 -0.00097 -0.00143 -0.00239 -2.50008 D75 2.37136 0.00022 -0.00060 -0.00124 -0.00184 2.36952 D76 -0.52468 0.00000 -0.00056 -0.00175 -0.00231 -0.52699 D77 -2.41729 0.00005 -0.00056 0.00268 0.00212 -2.41518 D78 -0.21441 0.00012 -0.00032 -0.00029 -0.00060 -0.21501 D79 1.82485 0.00043 -0.00003 0.00178 0.00174 1.82660 D80 0.96599 -0.00004 -0.00035 0.00212 0.00178 0.96777 D81 -3.11431 0.00004 -0.00010 -0.00085 -0.00094 -3.11525 D82 -1.07505 0.00034 0.00019 0.00122 0.00141 -1.07364 D83 1.85117 0.00012 0.00301 0.00197 0.00498 1.85615 D84 -0.31598 0.00005 0.00375 0.00149 0.00524 -0.31075 D85 -2.36387 -0.00014 0.00344 0.00046 0.00390 -2.35998 D86 -1.14394 0.00025 0.00326 0.00365 0.00690 -1.13703 D87 2.97209 0.00018 0.00399 0.00317 0.00716 2.97926 D88 0.92420 -0.00001 0.00368 0.00214 0.00582 0.93002 D89 -0.88550 -0.00010 0.00038 -0.00380 -0.00343 -0.88893 D90 -3.10424 0.00005 0.00122 -0.00309 -0.00184 -3.10608 D91 1.13347 -0.00003 0.00097 -0.00396 -0.00300 1.13047 D92 1.28573 -0.00006 -0.00024 -0.00272 -0.00298 1.28274 D93 -0.93302 0.00009 0.00060 -0.00201 -0.00139 -0.93441 D94 -2.97849 0.00000 0.00034 -0.00289 -0.00255 -2.98104 D95 -2.98350 -0.00004 -0.00005 -0.00244 -0.00251 -2.98601 D96 1.08094 0.00010 0.00079 -0.00173 -0.00091 1.08003 D97 -0.96453 0.00002 0.00053 -0.00260 -0.00207 -0.96660 D98 1.06951 0.00008 -0.00016 0.00336 0.00320 1.07271 D99 -1.17374 0.00014 0.00024 0.00522 0.00546 -1.16828 D100 2.98803 0.00019 0.00040 0.00479 0.00518 2.99321 D101 -2.98432 -0.00002 -0.00083 0.00281 0.00197 -2.98236 D102 1.05561 0.00004 -0.00043 0.00467 0.00423 1.05984 D103 -1.06581 0.00009 -0.00028 0.00424 0.00395 -1.06186 D104 -0.94710 -0.00009 -0.00026 0.00192 0.00165 -0.94546 D105 3.09283 -0.00003 0.00014 0.00378 0.00391 3.09674 D106 0.97141 0.00002 0.00029 0.00335 0.00363 0.97504 D107 1.70992 0.00005 -0.00118 -0.00806 -0.00924 1.70068 D108 -2.42761 -0.00033 -0.00275 -0.00646 -0.00948 -2.43709 D109 -0.40764 0.00005 -0.00237 -0.00779 -0.00992 -0.41756 D110 -0.52865 -0.00011 -0.00031 -0.00771 -0.00801 -0.53666 D111 1.61700 -0.00048 -0.00188 -0.00611 -0.00825 1.60875 D112 -2.64621 -0.00010 -0.00150 -0.00744 -0.00869 -2.65491 D113 -2.54779 0.00010 -0.00115 -0.00616 -0.00730 -2.55509 D114 -0.40214 -0.00028 -0.00272 -0.00457 -0.00754 -0.40968 D115 1.61783 0.00010 -0.00234 -0.00589 -0.00798 1.60985 D116 -2.67995 0.00013 0.00111 0.00277 0.00387 -2.67608 D117 -0.53628 0.00009 0.00151 0.00050 0.00200 -0.53428 D118 1.48405 0.00007 0.00207 0.00005 0.00211 1.48616 D119 -0.49499 0.00012 0.00131 0.00092 0.00222 -0.49277 D120 1.64868 0.00007 0.00171 -0.00135 0.00035 1.64903 D121 -2.61418 0.00005 0.00226 -0.00180 0.00046 -2.61372 D122 1.64935 -0.00027 0.00055 0.00083 0.00137 1.65073 D123 -2.49016 -0.00032 0.00095 -0.00145 -0.00050 -2.49066 D124 -0.46984 -0.00034 0.00151 -0.00189 -0.00039 -0.47022 D125 -0.96412 -0.00002 0.00501 0.00297 0.00798 -0.95614 D126 -3.03925 -0.00011 0.00508 0.00241 0.00748 -3.03177 D127 1.11245 0.00000 0.00554 0.00344 0.00898 1.12143 D128 -2.98043 0.00004 0.00463 0.00218 0.00681 -2.97363 D129 1.22762 -0.00005 0.00469 0.00161 0.00631 1.23393 D130 -0.90386 0.00007 0.00516 0.00265 0.00780 -0.89606 D131 1.15734 0.00007 0.00461 0.00373 0.00834 1.16568 D132 -0.91779 -0.00002 0.00467 0.00316 0.00784 -0.90995 D133 -3.04927 0.00010 0.00514 0.00420 0.00934 -3.03994 D134 -0.50056 0.00007 -0.00004 0.00583 0.00579 -0.49477 D135 1.61185 -0.00004 -0.00079 0.00611 0.00532 1.61717 D136 -2.64732 -0.00004 -0.00128 0.00677 0.00549 -2.64183 D137 -2.62862 0.00044 0.00099 0.00522 0.00648 -2.62214 D138 -0.51622 0.00034 0.00024 0.00550 0.00601 -0.51021 D139 1.50780 0.00033 -0.00026 0.00616 0.00618 1.51398 D140 1.66505 -0.00017 0.00161 0.00526 0.00658 1.67164 D141 -2.50573 -0.00028 0.00086 0.00554 0.00611 -2.49962 D142 -0.48171 -0.00028 0.00037 0.00620 0.00628 -0.47543 D143 2.68380 0.00012 0.00218 0.01268 0.01499 2.69879 D144 -1.43728 0.00020 0.00147 0.01341 0.01491 -1.42237 D145 0.58110 0.00039 0.00108 0.01379 0.01500 0.59610 D146 -2.26299 -0.00021 0.00355 -0.02146 -0.01790 -2.28089 D147 1.85570 -0.00048 0.00248 -0.02119 -0.01864 1.83707 D148 -0.20088 -0.00042 0.00384 -0.02252 -0.01868 -0.21956 D149 1.08402 0.00009 0.00082 -0.00045 0.00034 1.08437 D150 -3.07610 0.00002 0.00027 -0.00039 -0.00013 -3.07624 D151 -1.06389 0.00009 0.00070 -0.00078 -0.00010 -1.06399 D152 -1.03420 0.00014 0.00144 -0.00021 0.00122 -1.03298 D153 1.08886 0.00007 0.00089 -0.00015 0.00074 1.08960 D154 3.10107 0.00014 0.00132 -0.00054 0.00078 3.10185 D155 -3.06365 0.00002 0.00129 -0.00176 -0.00048 -3.06413 D156 -0.94059 -0.00006 0.00074 -0.00169 -0.00096 -0.94155 D157 1.07162 0.00002 0.00118 -0.00208 -0.00092 1.07070 D158 -0.54220 -0.00031 -0.00159 -0.00297 -0.00457 -0.54677 D159 -2.70750 -0.00016 -0.00209 0.00036 -0.00174 -2.70924 D160 1.56973 -0.00022 -0.00210 -0.00095 -0.00306 1.56666 D161 -2.66417 -0.00011 -0.00130 -0.00224 -0.00355 -2.66772 D162 1.45372 0.00004 -0.00180 0.00109 -0.00072 1.45300 D163 -0.55224 -0.00001 -0.00181 -0.00023 -0.00204 -0.55428 D164 1.59264 -0.00023 -0.00122 -0.00303 -0.00426 1.58838 D165 -0.57266 -0.00008 -0.00172 0.00029 -0.00143 -0.57409 D166 -2.57862 -0.00013 -0.00173 -0.00102 -0.00275 -2.58137 D167 -0.87034 -0.00019 -0.00698 0.00244 -0.00498 -0.87533 D168 -2.96489 -0.00006 -0.00566 0.00212 -0.00376 -2.96865 D169 1.24889 0.00000 -0.00729 0.00417 -0.00328 1.24560 D170 0.80737 0.00025 0.01100 -0.01828 -0.00713 0.80024 D171 -1.28926 0.00022 0.00860 -0.01629 -0.00763 -1.29689 D172 2.87188 0.00025 0.00665 -0.01447 -0.00764 2.86423 D173 2.85576 0.00010 0.00756 -0.01713 -0.00954 2.84622 D174 0.75913 0.00008 0.00516 -0.01514 -0.01004 0.74909 D175 -1.36292 0.00011 0.00321 -0.01332 -0.01006 -1.37297 D176 -1.29744 0.00004 0.01044 -0.01949 -0.00908 -1.30652 D177 2.88911 0.00001 0.00805 -0.01751 -0.00957 2.87954 D178 0.76706 0.00004 0.00609 -0.01568 -0.00959 0.75747 D179 -0.35906 0.00022 -0.00914 0.02530 0.01624 -0.34282 D180 1.75208 0.00027 -0.00781 0.02531 0.01765 1.76973 D181 -2.46997 0.00033 -0.00680 0.02447 0.01767 -2.45230 Item Value Threshold Converged? Maximum Force 0.000770 0.000450 NO RMS Force 0.000202 0.000300 YES Maximum Displacement 0.054357 0.001800 NO RMS Displacement 0.010736 0.001200 NO Predicted change in Energy=-6.013263D-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 3.389417 -0.255478 1.762391 2 6 0 2.514567 -1.455098 1.284864 3 6 0 3.687116 0.554976 0.473353 4 6 0 2.422031 -1.231783 -0.213597 5 6 0 3.734051 -0.566335 -0.629765 6 6 0 2.645952 1.699751 0.198325 7 6 0 1.285094 1.443413 -0.495505 8 8 0 1.196342 1.677643 -1.695953 9 6 0 1.299001 -1.192988 -0.942910 10 1 0 1.375986 -0.910491 -1.988931 11 6 0 -0.102027 -1.323863 -0.429213 12 6 0 -0.861094 0.050876 -0.434851 13 6 0 -0.057519 1.210453 0.267508 14 6 0 -2.324765 -0.067502 0.154165 15 6 0 -2.394615 0.354514 1.654065 16 6 0 -1.073050 0.116331 2.385596 17 6 0 0.081612 0.952660 1.790234 18 6 0 -0.752925 2.589721 0.047935 19 1 0 -0.948398 0.339366 -1.486005 20 16 0 -3.477008 0.975702 -0.878615 21 6 0 -4.982493 0.017360 -0.481107 22 6 0 -4.655819 -1.450230 -0.726279 23 16 0 -3.019250 -1.838193 0.023602 24 6 0 4.962528 -1.484934 -0.411985 25 6 0 3.820622 -0.048500 -2.070572 26 1 0 4.322219 -0.604251 2.212549 27 1 0 2.893279 0.353993 2.521814 28 1 0 1.542962 -1.499726 1.777172 29 1 0 3.007982 -2.410068 1.499029 30 1 0 4.658641 1.056677 0.553096 31 1 0 3.123368 2.425577 -0.465318 32 1 0 2.459056 2.210649 1.150198 33 1 0 -0.114074 -1.764503 0.569469 34 1 0 -0.668952 -2.000325 -1.072492 35 1 0 -2.649926 1.415034 1.721552 36 1 0 -3.206022 -0.187124 2.143367 37 1 0 -1.195547 0.365081 3.444849 38 1 0 -0.830716 -0.952144 2.357278 39 1 0 1.020576 0.456610 2.013391 40 1 0 0.125136 1.920689 2.301880 41 1 0 -0.093098 3.393357 0.393742 42 1 0 -1.683712 2.678466 0.605576 43 1 0 -0.957835 2.753385 -1.011420 44 1 0 -5.778083 0.368398 -1.144393 45 1 0 -5.281248 0.194373 0.555200 46 1 0 -4.619402 -1.662644 -1.797074 47 1 0 -5.392269 -2.108028 -0.255459 48 1 0 4.983399 -1.979860 0.560744 49 1 0 5.886627 -0.904700 -0.508744 50 1 0 4.977003 -2.267647 -1.177364 51 1 0 3.043430 0.671096 -2.317621 52 1 0 3.750768 -0.884873 -2.775410 53 1 0 4.792129 0.432287 -2.228756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4946273 0.1476129 0.1420981 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 2527.4051260408 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 = 2527.3240099620 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.007150 -0.000066 -0.000157 Ang= -0.82 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= 26480523. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.79D-15 for 2948 2309. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.57D-15 for 2943 2218. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.87149767 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 0.000137233 0.000183103 -0.000357368 2 6 0.000147367 -0.000026809 -0.000044367 3 6 -0.000095691 -0.000509077 0.000184636 4 6 0.000137494 0.000124960 0.000216053 5 6 -0.000059035 -0.000000353 -0.000134448 6 6 -0.000280851 0.000012401 -0.000136096 7 6 0.000491563 -0.000325657 0.000388073 8 8 -0.000246945 0.000179473 0.000026744 9 6 -0.000473909 0.000089040 -0.000126174 10 1 -0.000057994 -0.000083463 0.000085084 11 6 0.000173092 -0.000042956 -0.000441941 12 6 -0.000291135 -0.000001389 0.000280397 13 6 -0.000152959 0.000620372 -0.000421396 14 6 0.000515844 -0.000493988 -0.000515190 15 6 0.000313694 -0.000294885 0.000123060 16 6 -0.000016811 0.000216065 -0.000106128 17 6 0.000127827 -0.000205548 -0.000123724 18 6 0.000079824 -0.000258784 -0.000195870 19 1 -0.000133882 -0.000049751 0.000029215 20 16 0.000014258 0.000183116 0.000209529 21 6 0.000051544 0.000339881 0.000462404 22 6 0.000020006 0.000061838 -0.000662874 23 16 -0.000955222 0.000367247 0.000855748 24 6 -0.000236539 0.000120252 -0.000016094 25 6 0.000069610 -0.000238643 0.000024341 26 1 -0.000095618 0.000044648 0.000220424 27 1 -0.000152308 0.000056429 -0.000003507 28 1 0.000072232 -0.000137928 -0.000022764 29 1 0.000191376 -0.000047464 -0.000101861 30 1 -0.000040155 -0.000040224 0.000021894 31 1 -0.000096622 0.000103070 0.000003057 32 1 -0.000026450 -0.000008647 -0.000097706 33 1 -0.000034786 0.000038297 0.000099649 34 1 0.000100331 -0.000181055 -0.000004252 35 1 0.000061065 0.000127528 0.000040659 36 1 0.000067947 0.000044884 -0.000100913 37 1 -0.000025315 0.000011581 -0.000016746 38 1 0.000039971 -0.000082330 0.000242362 39 1 0.000028258 -0.000071274 -0.000130375 40 1 0.000029188 -0.000026504 0.000075139 41 1 -0.000024468 0.000005598 0.000100515 42 1 -0.000178994 -0.000027880 0.000007577 43 1 0.000054824 0.000073515 0.000122608 44 1 -0.000070257 -0.000120046 -0.000307437 45 1 0.000099708 0.000184417 -0.000112753 46 1 -0.000083400 0.000135221 0.000041841 47 1 0.000199515 -0.000237452 0.000161969 48 1 0.000124578 0.000045871 0.000113502 49 1 -0.000025974 -0.000021597 0.000098395 50 1 0.000050407 -0.000060671 -0.000048724 51 1 0.000227851 0.000024265 0.000024162 52 1 0.000066348 0.000140949 -0.000001318 53 1 0.000162364 0.000060357 -0.000029012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955222 RMS 0.000216900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000697364 RMS 0.000135427 Search for a local minimum. Step number 18 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 11 14 13 15 16 17 18 DE= -4.86D-05 DEPred=-6.01D-05 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 9.26D-02 DXNew= 1.6818D-01 2.7777D-01 Trust test= 8.09D-01 RLast= 9.26D-02 DXMaxT set to 1.68D-01 ITU= 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00151 0.00231 0.00251 0.00285 0.00425 Eigenvalues --- 0.00462 0.00507 0.00742 0.00913 0.01230 Eigenvalues --- 0.01306 0.01534 0.01714 0.01771 0.02064 Eigenvalues --- 0.02420 0.02512 0.02841 0.02902 0.03464 Eigenvalues --- 0.03635 0.03849 0.03921 0.04097 0.04159 Eigenvalues --- 0.04191 0.04312 0.04447 0.04564 0.04686 Eigenvalues --- 0.04786 0.04849 0.04951 0.05034 0.05130 Eigenvalues --- 0.05169 0.05252 0.05315 0.05427 0.05451 Eigenvalues --- 0.05550 0.05599 0.05623 0.05751 0.05806 Eigenvalues --- 0.05850 0.05952 0.06131 0.06243 0.06554 Eigenvalues --- 0.06681 0.07069 0.07154 0.07621 0.07812 Eigenvalues --- 0.08028 0.08226 0.08266 0.08350 0.08505 Eigenvalues --- 0.08732 0.08876 0.09125 0.09298 0.09635 Eigenvalues --- 0.10073 0.10360 0.10806 0.10852 0.10936 Eigenvalues --- 0.11149 0.11349 0.11704 0.12209 0.12568 Eigenvalues --- 0.12726 0.14973 0.15443 0.15711 0.15898 Eigenvalues --- 0.15967 0.15985 0.15998 0.16007 0.16049 Eigenvalues --- 0.16080 0.16346 0.16418 0.16798 0.17752 Eigenvalues --- 0.18297 0.19516 0.20140 0.20583 0.20812 Eigenvalues --- 0.21251 0.21431 0.22371 0.23868 0.24473 Eigenvalues --- 0.24914 0.25044 0.25181 0.25287 0.26007 Eigenvalues --- 0.26433 0.26691 0.27001 0.27409 0.27469 Eigenvalues --- 0.27759 0.27908 0.28455 0.28951 0.29082 Eigenvalues --- 0.29425 0.29981 0.30103 0.30793 0.31940 Eigenvalues --- 0.32569 0.33498 0.33562 0.33809 0.33836 Eigenvalues --- 0.33858 0.33876 0.33959 0.34015 0.34025 Eigenvalues --- 0.34033 0.34071 0.34073 0.34087 0.34102 Eigenvalues --- 0.34154 0.34167 0.34185 0.34216 0.34239 Eigenvalues --- 0.34284 0.34319 0.34347 0.34448 0.34533 Eigenvalues --- 0.34818 0.34895 0.35200 0.35378 0.36169 Eigenvalues --- 0.37420 0.54474 0.86302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 RFO step: Lambda=-3.16807905D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89159 -0.07700 0.11661 0.06880 Iteration 1 RMS(Cart)= 0.03739030 RMS(Int)= 0.00121006 Iteration 2 RMS(Cart)= 0.00192441 RMS(Int)= 0.00015441 Iteration 3 RMS(Cart)= 0.00000190 RMS(Int)= 0.00015440 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015440 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94730 0.00000 0.00008 -0.00030 -0.00022 2.94708 R2 2.93187 0.00013 -0.00015 0.00190 0.00176 2.93362 R3 2.06526 0.00005 0.00004 -0.00029 -0.00025 2.06501 R4 2.06520 -0.00012 -0.00004 -0.00006 -0.00010 2.06510 R5 2.86829 0.00014 -0.00021 0.00085 0.00063 2.86892 R6 2.06004 0.00012 0.00001 0.00012 0.00013 2.06017 R7 2.07121 -0.00016 0.00003 -0.00027 -0.00024 2.07096 R8 2.97379 -0.00031 0.00018 -0.00080 -0.00063 2.97316 R9 2.97004 -0.00029 -0.00026 0.00034 0.00008 2.97012 R10 2.07175 -0.00004 0.00006 -0.00061 -0.00055 2.07120 R11 2.88913 0.00000 0.00021 -0.00028 -0.00007 2.88905 R12 2.53153 -0.00013 0.00024 -0.00156 -0.00133 2.53020 R13 2.92780 0.00012 -0.00010 0.00039 0.00029 2.92809 R14 2.89786 0.00008 -0.00026 0.00166 0.00140 2.89926 R15 2.92697 -0.00012 0.00004 -0.00144 -0.00139 2.92558 R16 2.06592 -0.00001 0.00001 0.00022 0.00022 2.06614 R17 2.07182 0.00005 0.00004 -0.00010 -0.00007 2.07176 R18 2.31737 -0.00006 0.00013 -0.00044 -0.00031 2.31706 R19 2.95128 -0.00001 -0.00005 0.00038 0.00032 2.95161 R20 2.05267 0.00010 -0.00008 0.00014 0.00005 2.05273 R21 2.83074 0.00003 -0.00025 0.00152 0.00127 2.83201 R22 2.96760 -0.00022 0.00009 0.00105 0.00113 2.96874 R23 2.06290 -0.00008 -0.00003 0.00022 0.00019 2.06309 R24 2.06388 0.00010 0.00002 0.00035 0.00037 2.06425 R25 2.97814 0.00007 -0.00002 -0.00003 -0.00006 2.97808 R26 2.98988 -0.00028 -0.00087 -0.00069 -0.00152 2.98836 R27 2.06644 0.00004 0.00014 0.00004 0.00018 2.06662 R28 2.93030 -0.00001 0.00015 -0.00216 -0.00203 2.92827 R29 2.94832 0.00000 -0.00038 0.00132 0.00094 2.94927 R30 2.94741 0.00004 0.00013 -0.00335 -0.00319 2.94422 R31 3.52654 -0.00027 -0.00237 -0.00629 -0.00853 3.51801 R32 3.60274 0.00013 -0.00004 0.00115 0.00100 3.60375 R33 2.88974 0.00000 -0.00024 0.00075 0.00049 2.89023 R34 2.06529 0.00007 0.00010 0.00036 0.00045 2.06574 R35 2.06246 0.00005 0.00000 0.00044 0.00044 2.06290 R36 2.91970 -0.00023 -0.00006 0.00094 0.00086 2.92057 R37 2.06914 0.00001 0.00003 -0.00022 -0.00019 2.06895 R38 2.07110 -0.00008 -0.00001 0.00049 0.00049 2.07158 R39 2.05061 -0.00007 -0.00005 -0.00025 -0.00030 2.05031 R40 2.07074 0.00000 -0.00001 -0.00010 -0.00011 2.07063 R41 2.07077 0.00001 -0.00002 0.00036 0.00035 2.07112 R42 2.05729 -0.00007 0.00010 -0.00112 -0.00102 2.05627 R43 2.06232 0.00006 0.00008 -0.00046 -0.00038 2.06194 R44 3.45511 -0.00016 -0.00004 -0.00085 -0.00080 3.45430 R45 2.87875 0.00013 0.00016 0.00720 0.00741 2.88615 R46 2.06676 -0.00004 0.00000 -0.00113 -0.00113 2.06563 R47 2.06536 0.00017 0.00000 0.00091 0.00091 2.06627 R48 3.47997 0.00000 0.00101 0.00445 0.00531 3.48528 R49 2.06408 0.00001 -0.00014 0.00020 0.00005 2.06414 R50 2.06727 -0.00006 0.00003 -0.00138 -0.00135 2.06592 R51 2.06282 -0.00012 0.00004 -0.00036 -0.00032 2.06250 R52 2.07008 0.00003 0.00002 -0.00024 -0.00022 2.06986 R53 2.06893 -0.00004 0.00004 -0.00014 -0.00011 2.06882 R54 2.05527 0.00017 -0.00002 0.00069 0.00067 2.05594 R55 2.07112 -0.00012 0.00008 -0.00053 -0.00045 2.07067 R56 2.07009 0.00005 -0.00008 0.00036 0.00028 2.07038 A1 1.82868 -0.00008 0.00041 -0.00287 -0.00246 1.82623 A2 1.93844 0.00006 0.00015 -0.00120 -0.00106 1.93738 A3 1.96824 0.00000 -0.00040 0.00263 0.00222 1.97046 A4 1.92320 -0.00005 0.00082 -0.00395 -0.00314 1.92006 A5 1.95319 0.00006 -0.00070 0.00371 0.00302 1.95621 A6 1.85379 0.00002 -0.00024 0.00148 0.00124 1.85503 A7 1.79600 0.00001 -0.00021 0.00152 0.00130 1.79730 A8 1.97486 0.00010 0.00028 -0.00034 -0.00006 1.97481 A9 1.93673 -0.00011 -0.00035 0.00104 0.00069 1.93742 A10 1.97962 -0.00002 0.00097 -0.00475 -0.00378 1.97584 A11 1.92681 0.00002 -0.00071 0.00296 0.00225 1.92906 A12 1.85180 -0.00001 -0.00003 -0.00024 -0.00027 1.85153 A13 1.78843 0.00012 -0.00029 0.00239 0.00211 1.79054 A14 1.98097 0.00015 0.00042 -0.00042 0.00001 1.98098 A15 1.92693 -0.00006 -0.00014 -0.00041 -0.00056 1.92638 A16 1.99994 -0.00015 -0.00039 0.00172 0.00130 2.00125 A17 1.92905 -0.00002 0.00029 -0.00242 -0.00212 1.92693 A18 1.84051 -0.00004 0.00011 -0.00097 -0.00086 1.83965 A19 1.85506 0.00003 -0.00012 0.00101 0.00090 1.85596 A20 2.20537 -0.00008 0.00023 -0.00059 -0.00037 2.20500 A21 2.16351 0.00004 -0.00074 0.00257 0.00182 2.16533 A22 1.66467 0.00006 0.00014 -0.00132 -0.00118 1.66349 A23 1.92579 0.00005 -0.00062 0.00401 0.00340 1.92919 A24 2.00390 -0.00027 0.00102 -0.00652 -0.00550 1.99840 A25 1.96505 -0.00006 0.00071 -0.00386 -0.00315 1.96191 A26 2.03889 0.00009 -0.00114 0.00590 0.00477 2.04365 A27 1.86243 0.00012 -0.00007 0.00139 0.00132 1.86376 A28 2.14109 -0.00001 -0.00015 -0.00012 -0.00029 2.14080 A29 1.87603 -0.00021 0.00011 -0.00023 -0.00011 1.87592 A30 1.87593 0.00008 0.00033 -0.00052 -0.00019 1.87574 A31 1.79429 0.00008 -0.00006 -0.00063 -0.00070 1.79359 A32 1.89259 0.00002 -0.00016 0.00120 0.00105 1.89364 A33 1.86722 0.00005 -0.00007 0.00035 0.00028 1.86750 A34 2.06064 -0.00013 -0.00005 -0.00118 -0.00123 2.05941 A35 2.16658 -0.00010 0.00001 -0.00063 -0.00062 2.16596 A36 2.03145 0.00026 -0.00016 0.00259 0.00242 2.03387 A37 2.06279 0.00000 -0.00004 0.00071 0.00066 2.06345 A38 2.20786 0.00009 0.00030 -0.00002 0.00028 2.20814 A39 2.00341 -0.00009 -0.00009 -0.00184 -0.00194 2.00147 A40 1.95451 -0.00028 -0.00007 -0.00016 -0.00025 1.95426 A41 1.93833 0.00007 -0.00031 0.00150 0.00121 1.93954 A42 1.91519 0.00015 0.00007 -0.00201 -0.00195 1.91324 A43 1.92977 0.00017 -0.00050 0.00096 0.00046 1.93022 A44 1.86418 -0.00008 0.00065 -0.00370 -0.00304 1.86114 A45 1.85782 -0.00001 0.00021 0.00335 0.00355 1.86137 A46 1.97801 0.00022 -0.00115 0.00422 0.00303 1.98105 A47 1.96094 -0.00019 -0.00018 -0.00303 -0.00319 1.95775 A48 1.84730 -0.00004 0.00012 0.00032 0.00044 1.84774 A49 1.93996 -0.00009 0.00048 -0.00228 -0.00176 1.93820 A50 1.84938 0.00004 0.00067 -0.00106 -0.00039 1.84900 A51 1.87941 0.00008 0.00016 0.00204 0.00218 1.88159 A52 1.90749 -0.00011 0.00030 -0.00340 -0.00309 1.90439 A53 2.01244 0.00012 -0.00046 0.00259 0.00210 2.01455 A54 1.75438 0.00006 -0.00019 0.00323 0.00305 1.75743 A55 1.94021 0.00006 -0.00008 -0.00225 -0.00232 1.93789 A56 1.93957 -0.00009 0.00053 -0.00102 -0.00050 1.93908 A57 1.90198 -0.00006 -0.00008 0.00133 0.00126 1.90324 A58 1.95972 0.00022 -0.00003 0.00389 0.00381 1.96353 A59 1.90005 0.00005 0.00152 -0.00103 0.00058 1.90063 A60 1.96166 -0.00070 -0.00029 -0.01127 -0.01148 1.95018 A61 1.93189 -0.00033 0.00004 0.00035 0.00052 1.93241 A62 1.87638 0.00038 0.00080 0.00647 0.00743 1.88380 A63 1.83007 0.00038 -0.00221 0.00143 -0.00123 1.82883 A64 1.95972 -0.00013 0.00016 -0.00517 -0.00495 1.95476 A65 1.90965 0.00004 -0.00005 0.00293 0.00287 1.91252 A66 1.90726 0.00015 -0.00025 0.00374 0.00345 1.91070 A67 1.90022 0.00003 0.00007 0.00087 0.00093 1.90115 A68 1.92916 -0.00007 -0.00008 -0.00317 -0.00326 1.92590 A69 1.85481 -0.00001 0.00015 0.00120 0.00135 1.85615 A70 1.95759 0.00007 -0.00021 0.00222 0.00202 1.95961 A71 1.90786 -0.00005 0.00018 -0.00117 -0.00099 1.90687 A72 1.90772 -0.00002 0.00020 -0.00422 -0.00403 1.90369 A73 1.91072 0.00004 -0.00025 0.00242 0.00216 1.91287 A74 1.93105 -0.00011 0.00039 -0.00210 -0.00170 1.92935 A75 1.84545 0.00007 -0.00032 0.00287 0.00255 1.84800 A76 1.98377 0.00002 0.00027 -0.00089 -0.00061 1.98316 A77 1.93433 0.00004 0.00023 -0.00367 -0.00344 1.93090 A78 1.89148 -0.00001 -0.00037 0.00137 0.00099 1.89246 A79 1.89650 -0.00009 0.00030 -0.00163 -0.00136 1.89514 A80 1.90493 0.00004 -0.00058 0.00468 0.00411 1.90904 A81 1.84777 0.00001 0.00012 0.00040 0.00052 1.84828 A82 1.91297 0.00001 0.00007 0.00022 0.00029 1.91326 A83 1.96174 -0.00019 -0.00004 -0.00037 -0.00041 1.96132 A84 1.93144 0.00007 -0.00004 -0.00070 -0.00074 1.93070 A85 1.86856 0.00013 0.00005 0.00199 0.00204 1.87061 A86 1.88536 -0.00009 0.00023 -0.00105 -0.00082 1.88454 A87 1.90123 0.00007 -0.00025 -0.00004 -0.00030 1.90094 A88 1.66602 -0.00040 -0.00551 -0.01287 -0.01923 1.64679 A89 1.86858 0.00013 -0.00162 0.01198 0.01001 1.87859 A90 1.87432 0.00006 -0.00041 0.00724 0.00707 1.88140 A91 1.92445 -0.00006 0.00049 -0.00692 -0.00645 1.91800 A92 1.94723 -0.00020 0.00071 -0.00651 -0.00556 1.94167 A93 1.94685 0.00009 0.00012 0.00170 0.00170 1.94855 A94 1.90098 -0.00001 0.00065 -0.00709 -0.00648 1.89450 A95 1.90498 0.00007 -0.00069 0.01530 0.01347 1.91845 A96 1.93080 -0.00008 0.00012 -0.00232 -0.00176 1.92904 A97 1.94514 -0.00006 0.00034 -0.00927 -0.00898 1.93616 A98 1.90562 -0.00003 0.00049 -0.01819 -0.01744 1.88818 A99 1.87166 0.00011 -0.00047 0.01623 0.01627 1.88792 A100 1.90438 0.00001 0.00020 -0.00154 -0.00144 1.90294 A101 1.72739 -0.00039 -0.00272 -0.00697 -0.01165 1.71574 A102 1.99241 0.00000 0.00012 -0.00034 -0.00022 1.99220 A103 1.92029 0.00000 -0.00020 0.00050 0.00030 1.92059 A104 1.91356 -0.00009 0.00043 -0.00235 -0.00191 1.91165 A105 1.87836 0.00000 -0.00011 0.00041 0.00030 1.87866 A106 1.87399 0.00007 -0.00013 0.00102 0.00088 1.87487 A107 1.88155 0.00002 -0.00013 0.00089 0.00075 1.88230 A108 1.97850 -0.00004 -0.00019 0.00188 0.00168 1.98018 A109 1.92085 0.00008 -0.00056 0.00326 0.00270 1.92355 A110 1.91129 -0.00010 0.00070 -0.00381 -0.00311 1.90817 A111 1.88944 0.00007 -0.00051 0.00280 0.00228 1.89172 A112 1.88657 -0.00004 0.00054 -0.00393 -0.00339 1.88318 A113 1.87401 0.00004 0.00003 -0.00036 -0.00033 1.87368 D1 0.01873 0.00006 -0.00057 0.00222 0.00164 0.02037 D2 -2.12429 0.00002 -0.00177 0.00719 0.00542 -2.11888 D3 2.07962 0.00004 -0.00168 0.00700 0.00532 2.08494 D4 -2.05741 0.00014 -0.00186 0.00921 0.00734 -2.05008 D5 2.08275 0.00010 -0.00307 0.01418 0.01111 2.09387 D6 0.00348 0.00012 -0.00297 0.01399 0.01102 0.01449 D7 2.14724 0.00008 -0.00139 0.00638 0.00499 2.15223 D8 0.00422 0.00003 -0.00259 0.01136 0.00876 0.01298 D9 -2.07506 0.00006 -0.00250 0.01117 0.00867 -2.06639 D10 -0.55777 -0.00002 0.00049 -0.00198 -0.00149 -0.55926 D11 1.60844 -0.00004 0.00005 0.00151 0.00154 1.60999 D12 -2.61266 -0.00003 0.00037 -0.00028 0.00008 -2.61259 D13 1.52862 -0.00002 0.00133 -0.00706 -0.00573 1.52289 D14 -2.58836 -0.00004 0.00089 -0.00357 -0.00269 -2.59105 D15 -0.52628 -0.00004 0.00120 -0.00536 -0.00416 -0.53044 D16 -2.69608 0.00000 0.00112 -0.00544 -0.00432 -2.70041 D17 -0.52988 -0.00002 0.00068 -0.00196 -0.00129 -0.53117 D18 1.53221 -0.00001 0.00099 -0.00375 -0.00276 1.52945 D19 0.55450 -0.00017 0.00049 -0.00210 -0.00160 0.55290 D20 -2.23237 -0.00015 0.00244 -0.01131 -0.00885 -2.24122 D21 2.69433 -0.00005 0.00124 -0.00411 -0.00288 2.69145 D22 -0.09255 -0.00002 0.00319 -0.01332 -0.01013 -0.10267 D23 -1.51335 -0.00006 0.00134 -0.00550 -0.00416 -1.51751 D24 1.98296 -0.00004 0.00329 -0.01471 -0.01142 1.97154 D25 0.85429 -0.00005 -0.00023 0.00060 0.00038 0.85467 D26 -1.17922 -0.00002 -0.00090 0.00431 0.00342 -1.17580 D27 2.99887 -0.00002 -0.00105 0.00405 0.00300 3.00187 D28 -1.29924 -0.00024 -0.00033 -0.00152 -0.00185 -1.30109 D29 2.95043 -0.00021 -0.00100 0.00219 0.00119 2.95162 D30 0.84534 -0.00021 -0.00116 0.00193 0.00078 0.84611 D31 2.90769 -0.00006 -0.00041 0.00033 -0.00008 2.90761 D32 0.87417 -0.00003 -0.00108 0.00404 0.00296 0.87714 D33 -1.23092 -0.00004 -0.00124 0.00378 0.00255 -1.22837 D34 -1.44331 -0.00015 0.00166 -0.01277 -0.01112 -1.45443 D35 2.77052 -0.00007 0.00176 -0.01161 -0.00985 2.76067 D36 0.76592 -0.00005 0.00163 -0.01165 -0.01003 0.75589 D37 0.60312 0.00001 0.00131 -0.00868 -0.00738 0.59573 D38 -1.46623 0.00009 0.00141 -0.00752 -0.00611 -1.47234 D39 2.81235 0.00011 0.00128 -0.00756 -0.00629 2.80606 D40 2.72847 -0.00014 0.00151 -0.01137 -0.00986 2.71861 D41 0.65912 -0.00006 0.00161 -0.01020 -0.00859 0.65053 D42 -1.34549 -0.00004 0.00148 -0.01024 -0.00877 -1.35426 D43 -0.87621 0.00014 -0.00034 0.00202 0.00168 -0.87454 D44 1.12506 0.00021 -0.00075 0.00472 0.00397 1.12903 D45 -2.99380 0.00039 -0.00117 0.00821 0.00704 -2.98677 D46 1.92141 0.00009 -0.00197 0.01015 0.00816 1.92957 D47 -2.36051 0.00016 -0.00239 0.01285 0.01046 -2.35005 D48 -0.19619 0.00034 -0.00281 0.01634 0.01353 -0.18266 D49 3.02030 0.00007 -0.00207 0.01337 0.01128 3.03158 D50 0.03161 0.00013 -0.00359 0.02312 0.01953 0.05114 D51 0.29235 0.00010 0.00003 0.00308 0.00311 0.29546 D52 -2.69634 0.00017 -0.00149 0.01284 0.01136 -2.68498 D53 1.02616 0.00004 0.00265 -0.02578 -0.02313 1.00303 D54 -1.08752 0.00003 0.00287 -0.02645 -0.02359 -1.11111 D55 3.12921 0.00005 0.00289 -0.02641 -0.02353 3.10568 D56 -0.81025 -0.00003 0.00247 -0.02442 -0.02195 -0.83221 D57 -2.92393 -0.00004 0.00268 -0.02509 -0.02241 -2.94634 D58 1.29280 -0.00001 0.00270 -0.02506 -0.02235 1.27045 D59 -3.06920 -0.00019 0.00349 -0.03040 -0.02692 -3.09612 D60 1.10031 -0.00020 0.00370 -0.03107 -0.02738 1.07293 D61 -0.96615 -0.00017 0.00372 -0.03104 -0.02732 -0.99346 D62 -0.92733 0.00008 0.00204 -0.01611 -0.01406 -0.94138 D63 -3.04611 -0.00004 0.00323 -0.02339 -0.02015 -3.06626 D64 1.18087 -0.00007 0.00311 -0.02260 -0.01948 1.16139 D65 1.00049 0.00002 0.00217 -0.01846 -0.01629 0.98419 D66 -1.11829 -0.00010 0.00336 -0.02574 -0.02239 -1.14068 D67 3.10868 -0.00013 0.00324 -0.02495 -0.02172 3.08696 D68 -3.06694 0.00010 0.00222 -0.01802 -0.01580 -3.08273 D69 1.09747 -0.00002 0.00341 -0.02530 -0.02189 1.07557 D70 -0.95874 -0.00005 0.00329 -0.02451 -0.02122 -0.97996 D71 -1.71177 0.00031 -0.00212 0.01497 0.01284 -1.69893 D72 1.67490 0.00014 -0.00109 0.01079 0.00969 1.68460 D73 0.39643 0.00009 -0.00213 0.01402 0.01189 0.40831 D74 -2.50008 -0.00009 -0.00110 0.00985 0.00874 -2.49134 D75 2.36952 0.00018 -0.00230 0.01460 0.01229 2.38181 D76 -0.52699 0.00001 -0.00127 0.01042 0.00914 -0.51785 D77 -2.41518 0.00010 -0.00158 0.00659 0.00501 -2.41017 D78 -0.21501 0.00019 -0.00180 0.00271 0.00091 -0.21410 D79 1.82660 0.00021 -0.00221 0.00748 0.00528 1.83188 D80 0.96777 -0.00002 -0.00058 0.00295 0.00236 0.97013 D81 -3.11525 0.00007 -0.00080 -0.00093 -0.00174 -3.11698 D82 -1.07364 0.00009 -0.00121 0.00384 0.00264 -1.07100 D83 1.85615 0.00004 0.00186 -0.00612 -0.00427 1.85188 D84 -0.31075 -0.00003 0.00279 -0.00838 -0.00559 -0.31633 D85 -2.35998 -0.00015 0.00268 -0.01215 -0.00948 -2.36945 D86 -1.13703 0.00009 0.00038 0.00316 0.00353 -1.13350 D87 2.97926 0.00003 0.00131 0.00091 0.00222 2.98147 D88 0.93002 -0.00009 0.00120 -0.00287 -0.00167 0.92835 D89 -0.88893 -0.00014 0.00166 -0.01533 -0.01367 -0.90260 D90 -3.10608 -0.00004 0.00210 -0.01316 -0.01108 -3.11715 D91 1.13047 0.00000 0.00194 -0.01421 -0.01227 1.11820 D92 1.28274 -0.00013 0.00084 -0.01278 -0.01194 1.27080 D93 -0.93441 -0.00003 0.00129 -0.01061 -0.00934 -0.94375 D94 -2.98104 0.00000 0.00112 -0.01166 -0.01054 -2.99158 D95 -2.98601 -0.00010 0.00119 -0.01039 -0.00920 -2.99521 D96 1.08003 0.00000 0.00164 -0.00822 -0.00660 1.07342 D97 -0.96660 0.00003 0.00147 -0.00927 -0.00780 -0.97440 D98 1.07271 0.00012 -0.00031 0.00547 0.00516 1.07787 D99 -1.16828 0.00000 0.00012 0.00639 0.00652 -1.16176 D100 2.99321 0.00009 -0.00009 0.00696 0.00686 3.00007 D101 -2.98236 -0.00003 -0.00109 0.00288 0.00181 -2.98055 D102 1.05984 -0.00015 -0.00066 0.00381 0.00317 1.06301 D103 -1.06186 -0.00006 -0.00088 0.00437 0.00351 -1.05835 D104 -0.94546 0.00004 -0.00026 0.00353 0.00327 -0.94219 D105 3.09674 -0.00008 0.00017 0.00445 0.00463 3.10137 D106 0.97504 0.00001 -0.00005 0.00501 0.00497 0.98001 D107 1.70068 0.00017 0.00203 0.00168 0.00372 1.70440 D108 -2.43709 -0.00007 0.00316 0.00402 0.00737 -2.42972 D109 -0.41756 0.00003 0.00122 -0.00138 -0.00034 -0.41790 D110 -0.53666 0.00009 0.00334 0.00032 0.00367 -0.53300 D111 1.60875 -0.00014 0.00447 0.00266 0.00732 1.61607 D112 -2.65491 -0.00004 0.00252 -0.00273 -0.00040 -2.65530 D113 -2.55509 0.00005 0.00217 0.00164 0.00381 -2.55128 D114 -0.40968 -0.00018 0.00331 0.00397 0.00747 -0.40221 D115 1.60985 -0.00009 0.00136 -0.00142 -0.00025 1.60960 D116 -2.67608 0.00006 -0.00238 -0.00209 -0.00445 -2.68052 D117 -0.53428 -0.00002 -0.00161 -0.00770 -0.00930 -0.54357 D118 1.48616 0.00001 -0.00156 -0.00845 -0.01000 1.47616 D119 -0.49277 0.00006 -0.00241 -0.00656 -0.00895 -0.50172 D120 1.64903 -0.00002 -0.00164 -0.01217 -0.01380 1.63523 D121 -2.61372 0.00001 -0.00159 -0.01292 -0.01450 -2.62822 D122 1.65073 -0.00005 -0.00184 -0.00842 -0.01025 1.64048 D123 -2.49066 -0.00012 -0.00108 -0.01403 -0.01510 -2.50576 D124 -0.47022 -0.00009 -0.00102 -0.01478 -0.01580 -0.48602 D125 -0.95614 -0.00008 -0.00019 -0.00080 -0.00099 -0.95713 D126 -3.03177 -0.00013 -0.00028 -0.00322 -0.00349 -3.03525 D127 1.12143 -0.00014 0.00011 -0.00240 -0.00228 1.11915 D128 -2.97363 0.00005 -0.00064 0.00180 0.00116 -2.97247 D129 1.23393 0.00000 -0.00073 -0.00061 -0.00134 1.23259 D130 -0.89606 -0.00001 -0.00034 0.00021 -0.00013 -0.89619 D131 1.16568 0.00006 -0.00084 0.00439 0.00355 1.16923 D132 -0.90995 0.00001 -0.00092 0.00198 0.00105 -0.90890 D133 -3.03994 0.00001 -0.00054 0.00280 0.00226 -3.03768 D134 -0.49477 0.00007 -0.00332 -0.00120 -0.00452 -0.49929 D135 1.61717 0.00005 -0.00316 -0.00147 -0.00463 1.61254 D136 -2.64183 0.00014 -0.00315 0.00371 0.00057 -2.64126 D137 -2.62214 0.00009 -0.00530 -0.00286 -0.00833 -2.63047 D138 -0.51021 0.00007 -0.00513 -0.00313 -0.00844 -0.51864 D139 1.51398 0.00016 -0.00513 0.00206 -0.00324 1.51074 D140 1.67164 -0.00040 -0.00313 -0.00831 -0.01127 1.66037 D141 -2.49962 -0.00042 -0.00297 -0.00858 -0.01137 -2.51099 D142 -0.47543 -0.00033 -0.00297 -0.00340 -0.00618 -0.48161 D143 2.69879 -0.00016 0.01576 0.04780 0.06355 2.76234 D144 -1.42237 -0.00007 0.01682 0.05223 0.06911 -1.35326 D145 0.59610 0.00042 0.01658 0.06075 0.07738 0.67348 D146 -2.28089 -0.00039 -0.01756 -0.08506 -0.10263 -2.38353 D147 1.83707 -0.00047 -0.01790 -0.08716 -0.10512 1.73195 D148 -0.21956 -0.00046 -0.01721 -0.09129 -0.10858 -0.32814 D149 1.08437 -0.00009 -0.00002 -0.00007 -0.00007 1.08429 D150 -3.07624 -0.00003 -0.00035 0.00366 0.00332 -3.07292 D151 -1.06399 0.00002 -0.00052 0.00411 0.00360 -1.06039 D152 -1.03298 -0.00007 -0.00011 -0.00101 -0.00112 -1.03409 D153 1.08960 -0.00001 -0.00044 0.00272 0.00227 1.09188 D154 3.10185 0.00004 -0.00061 0.00317 0.00256 3.10441 D155 -3.06413 -0.00003 -0.00029 -0.00117 -0.00144 -3.06557 D156 -0.94155 0.00003 -0.00062 0.00256 0.00195 -0.93960 D157 1.07070 0.00007 -0.00079 0.00301 0.00224 1.07293 D158 -0.54677 -0.00005 0.00300 0.00270 0.00571 -0.54106 D159 -2.70924 -0.00004 0.00229 0.00932 0.01161 -2.69763 D160 1.56666 -0.00003 0.00230 0.00723 0.00954 1.57620 D161 -2.66772 -0.00006 0.00308 0.00103 0.00411 -2.66361 D162 1.45300 -0.00005 0.00237 0.00764 0.01001 1.46301 D163 -0.55428 -0.00004 0.00238 0.00555 0.00794 -0.54634 D164 1.58838 -0.00010 0.00339 -0.00269 0.00072 1.58909 D165 -0.57409 -0.00009 0.00268 0.00393 0.00662 -0.56747 D166 -2.58137 -0.00008 0.00269 0.00184 0.00454 -2.57683 D167 -0.87533 -0.00018 -0.01027 0.00067 -0.00910 -0.88443 D168 -2.96865 -0.00005 -0.01002 -0.00199 -0.01186 -2.98051 D169 1.24560 -0.00003 -0.01084 0.00612 -0.00463 1.24098 D170 0.80024 0.00008 -0.00076 -0.06080 -0.06188 0.73836 D171 -1.29689 0.00013 -0.00100 -0.04664 -0.04778 -1.34467 D172 2.86423 0.00022 -0.00158 -0.03673 -0.03869 2.82554 D173 2.84622 0.00012 -0.00185 -0.04842 -0.05036 2.79586 D174 0.74909 0.00017 -0.00208 -0.03426 -0.03626 0.71284 D175 -1.37297 0.00025 -0.00266 -0.02435 -0.02717 -1.40014 D176 -1.30652 0.00002 -0.00041 -0.06100 -0.06142 -1.36794 D177 2.87954 0.00007 -0.00064 -0.04683 -0.04732 2.83222 D178 0.75747 0.00015 -0.00122 -0.03692 -0.03823 0.71924 D179 -0.34282 0.00031 0.01123 0.09594 0.10689 -0.23592 D180 1.76973 0.00023 0.01125 0.09133 0.10217 1.87190 D181 -2.45230 0.00029 0.01149 0.08881 0.10002 -2.35228 Item Value Threshold Converged? Maximum Force 0.000697 0.000450 NO RMS Force 0.000135 0.000300 YES Maximum Displacement 0.275468 0.001800 NO RMS Displacement 0.037708 0.001200 NO Predicted change in Energy=-1.668801D-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 3.388778 -0.299316 1.769590 2 6 0 2.517233 -1.487564 1.259101 3 6 0 3.684494 0.543942 0.500167 4 6 0 2.426979 -1.227426 -0.233887 5 6 0 3.737092 -0.547375 -0.631923 6 6 0 2.641610 1.693904 0.254638 7 6 0 1.287383 1.455715 -0.456768 8 8 0 1.211932 1.715638 -1.652660 9 6 0 1.306197 -1.182164 -0.964991 10 1 0 1.383810 -0.882954 -2.006337 11 6 0 -0.096771 -1.317534 -0.455808 12 6 0 -0.853717 0.059032 -0.445550 13 6 0 -0.061864 1.206297 0.289508 14 6 0 -2.323045 -0.072123 0.124197 15 6 0 -2.417088 0.324403 1.627972 16 6 0 -1.104498 0.070135 2.370705 17 6 0 0.060994 0.913675 1.806234 18 6 0 -0.761491 2.587366 0.092260 19 1 0 -0.927142 0.367700 -1.492122 20 16 0 -3.465125 0.976594 -0.906138 21 6 0 -4.969504 0.055396 -0.426972 22 6 0 -4.692388 -1.430203 -0.647893 23 16 0 -2.995406 -1.847344 -0.058140 24 6 0 4.965172 -1.472229 -0.438670 25 6 0 3.827018 0.016803 -2.055812 26 1 0 4.323924 -0.658666 2.206037 27 1 0 2.893636 0.288026 2.546818 28 1 0 1.542944 -1.544168 1.744981 29 1 0 3.009383 -2.447383 1.452873 30 1 0 4.654589 1.045570 0.592752 31 1 0 3.121159 2.441616 -0.382846 32 1 0 2.447187 2.173788 1.220994 33 1 0 -0.113053 -1.772125 0.536654 34 1 0 -0.663182 -1.980987 -1.113263 35 1 0 -2.672647 1.383917 1.712145 36 1 0 -3.232890 -0.226876 2.099395 37 1 0 -1.241027 0.296809 3.433086 38 1 0 -0.865567 -0.998555 2.320261 39 1 0 0.993691 0.403443 2.022838 40 1 0 0.110402 1.869071 2.340469 41 1 0 -0.108368 3.386737 0.460535 42 1 0 -1.698291 2.659289 0.641136 43 1 0 -0.956137 2.771964 -0.965383 44 1 0 -5.790160 0.403662 -1.059483 45 1 0 -5.219736 0.268236 0.615934 46 1 0 -4.754583 -1.677604 -1.709983 47 1 0 -5.406409 -2.047055 -0.095779 48 1 0 4.996213 -1.976841 0.528604 49 1 0 5.890045 -0.894494 -0.541461 50 1 0 4.965518 -2.246616 -1.212526 51 1 0 3.041136 0.732246 -2.288582 52 1 0 3.782236 -0.796480 -2.788778 53 1 0 4.790861 0.521211 -2.185842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4962524 0.1477485 0.1420384 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 2528.0844487807 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 = 2528.0032431549 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009840 0.000846 -0.000251 Ang= -1.13 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= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.33D-15 for 2916 986. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2926 966. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.87165204 A.U. after 10 cycles NFock= 10 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 -0.000208226 -0.000130039 0.000487922 2 6 0.000879823 -0.000403632 -0.000237191 3 6 0.000148768 0.000084643 -0.000190409 4 6 -0.000560503 0.000566197 0.000234463 5 6 -0.000103761 -0.000138898 -0.000332396 6 6 -0.000160024 0.000149898 -0.000155681 7 6 0.000671162 0.000163751 0.000139959 8 8 0.000027247 -0.000596976 -0.000439171 9 6 0.000449531 -0.000633233 -0.000129367 10 1 0.000222390 0.000087185 0.000279528 11 6 -0.000024347 0.000302597 0.000153248 12 6 -0.000119680 0.000297371 -0.000296244 13 6 -0.000445957 -0.000091336 0.000156517 14 6 -0.000588685 -0.000043211 0.000615557 15 6 -0.000046866 0.000298105 -0.000180755 16 6 -0.000000490 0.000063842 -0.000188711 17 6 -0.000099579 0.000036217 -0.000025948 18 6 -0.000310414 0.000383955 0.000231532 19 1 -0.000200780 -0.000245144 -0.000039258 20 16 -0.000527160 -0.000723096 -0.000420473 21 6 0.000099162 0.000012803 0.000034465 22 6 0.000565115 -0.000219833 0.000047196 23 16 0.001018385 -0.000117456 0.000330310 24 6 0.000235208 0.000046319 0.000220585 25 6 0.000065646 -0.000036831 -0.000092854 26 1 -0.000050358 0.000139681 -0.000028539 27 1 0.000010591 -0.000198882 0.000075924 28 1 0.000112423 -0.000006066 -0.000222617 29 1 0.000051432 -0.000087512 0.000104367 30 1 0.000032734 0.000210846 0.000040861 31 1 -0.000140224 0.000146076 -0.000083181 32 1 -0.000049580 -0.000013235 -0.000041787 33 1 0.000000333 0.000000065 0.000342779 34 1 -0.000065644 0.000022013 -0.000136025 35 1 -0.000073469 -0.000074435 -0.000032897 36 1 0.000005706 0.000048502 0.000073321 37 1 -0.000132837 0.000242896 0.000007040 38 1 0.000269423 0.000045726 0.000031578 39 1 -0.000287993 0.000471146 -0.000251632 40 1 0.000055373 -0.000162018 -0.000055091 41 1 -0.000127860 -0.000009060 -0.000046765 42 1 0.000012292 -0.000009539 0.000021060 43 1 0.000060259 -0.000014736 0.000220760 44 1 0.000070773 -0.000219800 0.000023324 45 1 -0.000476914 0.000163085 0.000128633 46 1 0.000206395 -0.000079343 -0.000106255 47 1 -0.000228000 -0.000030073 -0.000156019 48 1 0.000085192 0.000005367 0.000043109 49 1 -0.000019728 0.000088710 0.000054889 50 1 0.000016564 0.000030162 0.000030565 51 1 -0.000204578 0.000090194 -0.000176778 52 1 -0.000042555 -0.000020814 -0.000062866 53 1 -0.000075711 0.000107848 -0.000000585 ------------------------------------------------------------------- Cartesian Forces: Max 0.001018385 RMS 0.000252862 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001108986 RMS 0.000231918 Search for a local minimum. Step number 19 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 14 16 17 18 19 DE= -1.54D-04 DEPred=-1.67D-04 R= 9.25D-01 TightC=F SS= 1.41D+00 RLast= 3.44D-01 DXNew= 2.8284D-01 1.0332D+00 Trust test= 9.25D-01 RLast= 3.44D-01 DXMaxT set to 2.83D-01 ITU= 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00136 0.00235 0.00250 0.00295 0.00412 Eigenvalues --- 0.00474 0.00522 0.00724 0.00908 0.01141 Eigenvalues --- 0.01313 0.01545 0.01695 0.01793 0.02037 Eigenvalues --- 0.02428 0.02511 0.02861 0.02900 0.03464 Eigenvalues --- 0.03676 0.03888 0.04016 0.04077 0.04150 Eigenvalues --- 0.04175 0.04326 0.04459 0.04572 0.04734 Eigenvalues --- 0.04812 0.04940 0.05035 0.05065 0.05138 Eigenvalues --- 0.05170 0.05231 0.05342 0.05439 0.05472 Eigenvalues --- 0.05596 0.05605 0.05641 0.05776 0.05845 Eigenvalues --- 0.05891 0.05964 0.06155 0.06249 0.06583 Eigenvalues --- 0.06788 0.07049 0.07169 0.07657 0.07863 Eigenvalues --- 0.08057 0.08141 0.08265 0.08356 0.08535 Eigenvalues --- 0.08741 0.08849 0.09170 0.09613 0.09675 Eigenvalues --- 0.10174 0.10371 0.10845 0.10848 0.11012 Eigenvalues --- 0.11200 0.11356 0.11701 0.12270 0.12675 Eigenvalues --- 0.12693 0.14843 0.15531 0.15756 0.15887 Eigenvalues --- 0.15973 0.15996 0.16005 0.16020 0.16042 Eigenvalues --- 0.16132 0.16321 0.16389 0.16903 0.17738 Eigenvalues --- 0.18882 0.19691 0.20159 0.20611 0.20927 Eigenvalues --- 0.21504 0.21612 0.22381 0.23907 0.24519 Eigenvalues --- 0.24917 0.25001 0.25135 0.25278 0.25987 Eigenvalues --- 0.26409 0.26769 0.27033 0.27461 0.27515 Eigenvalues --- 0.27696 0.28137 0.28683 0.28978 0.29187 Eigenvalues --- 0.29552 0.29985 0.30310 0.31357 0.32650 Eigenvalues --- 0.33445 0.33563 0.33671 0.33813 0.33854 Eigenvalues --- 0.33871 0.33901 0.33971 0.34016 0.34026 Eigenvalues --- 0.34033 0.34075 0.34079 0.34100 0.34111 Eigenvalues --- 0.34158 0.34170 0.34205 0.34220 0.34273 Eigenvalues --- 0.34307 0.34346 0.34406 0.34491 0.34655 Eigenvalues --- 0.34906 0.34991 0.35342 0.35386 0.36620 Eigenvalues --- 0.42667 0.54559 0.86304 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.68226956D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78634 0.29187 -0.04343 0.09555 -0.13033 Iteration 1 RMS(Cart)= 0.01894656 RMS(Int)= 0.00019820 Iteration 2 RMS(Cart)= 0.00033376 RMS(Int)= 0.00005437 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94708 -0.00014 0.00058 -0.00034 0.00023 2.94731 R2 2.93362 -0.00042 -0.00017 -0.00055 -0.00073 2.93290 R3 2.06501 0.00015 0.00000 0.00022 0.00022 2.06523 R4 2.06510 -0.00004 0.00006 -0.00023 -0.00017 2.06493 R5 2.86892 0.00002 -0.00048 0.00072 0.00024 2.86916 R6 2.06017 0.00020 -0.00011 0.00010 -0.00001 2.06016 R7 2.07096 -0.00010 0.00019 -0.00031 -0.00011 2.07085 R8 2.97316 -0.00016 0.00076 -0.00099 -0.00022 2.97294 R9 2.97012 -0.00053 0.00000 -0.00013 -0.00012 2.97000 R10 2.07120 0.00021 0.00018 0.00017 0.00035 2.07155 R11 2.88905 -0.00001 0.00036 -0.00011 0.00025 2.88931 R12 2.53020 0.00049 0.00048 0.00039 0.00087 2.53107 R13 2.92809 -0.00013 -0.00027 -0.00030 -0.00056 2.92753 R14 2.89926 -0.00040 -0.00073 -0.00013 -0.00087 2.89839 R15 2.92558 0.00020 0.00036 0.00022 0.00059 2.92616 R16 2.06614 -0.00009 -0.00005 -0.00009 -0.00014 2.06600 R17 2.07176 -0.00001 -0.00001 -0.00007 -0.00008 2.07167 R18 2.31706 -0.00014 0.00005 -0.00014 -0.00009 2.31698 R19 2.95161 -0.00071 -0.00030 -0.00062 -0.00092 2.95069 R20 2.05273 0.00025 -0.00030 0.00044 0.00014 2.05287 R21 2.83201 -0.00021 -0.00052 0.00031 -0.00021 2.83180 R22 2.96874 -0.00033 0.00026 -0.00041 -0.00014 2.96860 R23 2.06309 -0.00032 0.00002 -0.00077 -0.00076 2.06233 R24 2.06425 -0.00001 -0.00016 0.00045 0.00029 2.06454 R25 2.97808 0.00036 0.00013 -0.00032 -0.00019 2.97789 R26 2.98836 0.00063 -0.00059 -0.00027 -0.00084 2.98752 R27 2.06662 0.00005 0.00006 0.00010 0.00015 2.06677 R28 2.92827 0.00033 0.00043 0.00045 0.00088 2.92915 R29 2.94927 -0.00034 -0.00068 -0.00024 -0.00093 2.94834 R30 2.94422 0.00055 0.00057 0.00041 0.00100 2.94522 R31 3.51801 0.00031 -0.00127 -0.00052 -0.00184 3.51617 R32 3.60375 -0.00056 -0.00002 -0.00278 -0.00290 3.60085 R33 2.89023 0.00017 -0.00016 0.00005 -0.00012 2.89011 R34 2.06574 -0.00007 -0.00001 -0.00007 -0.00008 2.06566 R35 2.06290 -0.00009 -0.00017 -0.00005 -0.00022 2.06269 R36 2.92057 -0.00034 0.00024 -0.00051 -0.00028 2.92028 R37 2.06895 0.00002 0.00005 -0.00006 -0.00002 2.06893 R38 2.07158 -0.00027 0.00001 -0.00044 -0.00043 2.07115 R39 2.05031 0.00055 0.00004 -0.00002 0.00002 2.05033 R40 2.07063 -0.00001 0.00000 -0.00004 -0.00004 2.07060 R41 2.07112 -0.00009 -0.00010 -0.00004 -0.00013 2.07098 R42 2.05627 -0.00001 0.00024 -0.00013 0.00010 2.05637 R43 2.06194 0.00020 0.00004 0.00026 0.00030 2.06225 R44 3.45430 -0.00010 0.00045 -0.00066 -0.00013 3.45417 R45 2.88615 -0.00063 -0.00090 0.00126 0.00043 2.88659 R46 2.06563 0.00022 0.00019 0.00013 0.00032 2.06595 R47 2.06627 -0.00029 -0.00031 -0.00036 -0.00067 2.06560 R48 3.48528 0.00022 0.00092 0.00143 0.00235 3.48763 R49 2.06414 -0.00013 -0.00024 -0.00011 -0.00035 2.06379 R50 2.06592 0.00020 0.00027 0.00004 0.00031 2.06623 R51 2.06250 -0.00006 0.00012 -0.00014 -0.00001 2.06249 R52 2.06986 0.00009 0.00002 0.00009 0.00012 2.06998 R53 2.06882 -0.00001 0.00007 -0.00009 -0.00002 2.06880 R54 2.05594 -0.00024 -0.00021 0.00000 -0.00021 2.05573 R55 2.07067 0.00003 0.00028 -0.00021 0.00007 2.07074 R56 2.07038 0.00007 -0.00020 0.00029 0.00010 2.07047 A1 1.82623 0.00010 0.00103 -0.00041 0.00061 1.82684 A2 1.93738 0.00007 0.00026 0.00020 0.00047 1.93785 A3 1.97046 -0.00016 -0.00065 -0.00023 -0.00088 1.96958 A4 1.92006 0.00002 0.00148 -0.00026 0.00123 1.92130 A5 1.95621 -0.00009 -0.00137 -0.00010 -0.00148 1.95473 A6 1.85503 0.00007 -0.00067 0.00076 0.00009 1.85512 A7 1.79730 -0.00012 -0.00055 0.00084 0.00029 1.79759 A8 1.97481 0.00006 0.00048 -0.00018 0.00030 1.97511 A9 1.93742 -0.00004 -0.00022 -0.00050 -0.00072 1.93670 A10 1.97584 0.00018 0.00144 0.00050 0.00194 1.97778 A11 1.92906 -0.00008 -0.00108 -0.00050 -0.00157 1.92749 A12 1.85153 -0.00001 -0.00013 -0.00019 -0.00032 1.85120 A13 1.79054 0.00011 -0.00085 -0.00040 -0.00126 1.78928 A14 1.98098 -0.00056 0.00049 0.00013 0.00061 1.98159 A15 1.92638 0.00016 0.00001 0.00006 0.00007 1.92645 A16 2.00125 0.00024 -0.00048 0.00035 -0.00011 2.00114 A17 1.92693 -0.00011 0.00070 -0.00043 0.00026 1.92719 A18 1.83965 0.00016 0.00016 0.00026 0.00042 1.84007 A19 1.85596 0.00012 -0.00057 0.00034 -0.00023 1.85573 A20 2.20500 -0.00058 0.00062 -0.00101 -0.00036 2.20464 A21 2.16533 0.00040 -0.00114 0.00072 -0.00042 2.16491 A22 1.66349 -0.00008 0.00044 0.00098 0.00141 1.66490 A23 1.92919 -0.00016 -0.00139 -0.00028 -0.00167 1.92752 A24 1.99840 0.00027 0.00271 -0.00231 0.00040 1.99880 A25 1.96191 0.00038 0.00138 0.00042 0.00180 1.96371 A26 2.04365 -0.00017 -0.00235 0.00079 -0.00156 2.04209 A27 1.86376 -0.00020 -0.00061 0.00033 -0.00028 1.86347 A28 2.14080 -0.00003 0.00015 -0.00019 -0.00002 2.14078 A29 1.87592 0.00004 0.00072 -0.00097 -0.00025 1.87567 A30 1.87574 -0.00019 0.00005 -0.00019 -0.00014 1.87559 A31 1.79359 0.00019 -0.00026 0.00077 0.00051 1.79410 A32 1.89364 -0.00001 -0.00048 0.00029 -0.00019 1.89344 A33 1.86750 0.00003 -0.00022 0.00037 0.00016 1.86766 A34 2.05941 0.00111 0.00041 0.00117 0.00159 2.06099 A35 2.16596 -0.00072 0.00035 -0.00043 -0.00009 2.16587 A36 2.03387 -0.00039 -0.00114 0.00004 -0.00109 2.03278 A37 2.06345 0.00027 -0.00026 0.00004 -0.00021 2.06324 A38 2.20814 -0.00084 0.00052 -0.00095 -0.00041 2.20773 A39 2.00147 0.00056 0.00016 0.00052 0.00069 2.00216 A40 1.95426 0.00011 0.00030 -0.00042 -0.00013 1.95414 A41 1.93954 -0.00024 -0.00052 -0.00076 -0.00128 1.93826 A42 1.91324 0.00011 0.00018 0.00106 0.00124 1.91448 A43 1.93022 -0.00003 -0.00081 0.00007 -0.00074 1.92949 A44 1.86114 0.00008 0.00117 0.00020 0.00137 1.86252 A45 1.86137 -0.00003 -0.00028 -0.00006 -0.00034 1.86103 A46 1.98105 -0.00042 -0.00207 0.00142 -0.00066 1.98039 A47 1.95775 0.00034 0.00039 0.00014 0.00052 1.95827 A48 1.84774 0.00000 0.00049 -0.00012 0.00038 1.84812 A49 1.93820 0.00007 0.00106 -0.00162 -0.00055 1.93765 A50 1.84900 0.00012 0.00053 0.00078 0.00131 1.85031 A51 1.88159 -0.00011 -0.00034 -0.00058 -0.00093 1.88066 A52 1.90439 0.00034 0.00100 0.00034 0.00134 1.90573 A53 2.01455 -0.00025 -0.00090 0.00081 -0.00010 2.01445 A54 1.75743 -0.00036 -0.00093 -0.00206 -0.00299 1.75444 A55 1.93789 0.00006 -0.00025 0.00094 0.00069 1.93858 A56 1.93908 -0.00011 0.00125 -0.00136 -0.00012 1.93896 A57 1.90324 0.00029 -0.00013 0.00096 0.00085 1.90409 A58 1.96353 -0.00059 -0.00088 0.00127 0.00034 1.96387 A59 1.90063 0.00063 0.00197 0.00105 0.00310 1.90373 A60 1.95018 0.00055 0.00149 -0.00081 0.00075 1.95093 A61 1.93241 0.00006 0.00067 -0.00140 -0.00068 1.93173 A62 1.88380 0.00001 -0.00054 0.00209 0.00161 1.88541 A63 1.82883 -0.00065 -0.00284 -0.00251 -0.00556 1.82328 A64 1.95476 0.00053 0.00097 0.00128 0.00227 1.95704 A65 1.91252 -0.00014 -0.00060 -0.00082 -0.00143 1.91109 A66 1.91070 -0.00021 -0.00109 0.00107 -0.00003 1.91067 A67 1.90115 -0.00012 0.00028 -0.00058 -0.00030 1.90085 A68 1.92590 -0.00016 0.00024 -0.00078 -0.00054 1.92536 A69 1.85615 0.00007 0.00015 -0.00027 -0.00011 1.85604 A70 1.95961 -0.00013 -0.00027 0.00037 0.00009 1.95970 A71 1.90687 0.00022 0.00011 0.00033 0.00045 1.90732 A72 1.90369 0.00004 0.00080 -0.00052 0.00027 1.90396 A73 1.91287 -0.00013 -0.00069 0.00015 -0.00054 1.91234 A74 1.92935 0.00007 0.00089 -0.00059 0.00031 1.92966 A75 1.84800 -0.00006 -0.00088 0.00026 -0.00062 1.84738 A76 1.98316 0.00008 0.00037 0.00046 0.00082 1.98398 A77 1.93090 0.00017 0.00044 0.00013 0.00058 1.93148 A78 1.89246 -0.00005 -0.00056 0.00045 -0.00011 1.89235 A79 1.89514 -0.00012 0.00064 -0.00145 -0.00082 1.89432 A80 1.90904 -0.00011 -0.00095 0.00026 -0.00069 1.90835 A81 1.84828 0.00002 0.00000 0.00016 0.00016 1.84844 A82 1.91326 -0.00019 0.00008 -0.00057 -0.00049 1.91277 A83 1.96132 0.00007 0.00010 0.00025 0.00035 1.96167 A84 1.93070 0.00008 -0.00010 0.00009 -0.00001 1.93069 A85 1.87061 0.00005 -0.00030 0.00045 0.00015 1.87076 A86 1.88454 0.00001 0.00052 -0.00038 0.00014 1.88468 A87 1.90094 -0.00002 -0.00028 0.00014 -0.00014 1.90080 A88 1.64679 0.00042 -0.00216 -0.00310 -0.00557 1.64122 A89 1.87859 -0.00009 -0.00269 0.00172 -0.00103 1.87755 A90 1.88140 0.00019 -0.00145 0.00291 0.00146 1.88286 A91 1.91800 0.00001 0.00129 -0.00204 -0.00071 1.91729 A92 1.94167 -0.00004 0.00153 -0.00035 0.00130 1.94297 A93 1.94855 -0.00021 -0.00022 -0.00169 -0.00198 1.94656 A94 1.89450 0.00016 0.00146 -0.00042 0.00104 1.89554 A95 1.91845 -0.00025 -0.00153 0.00218 0.00035 1.91880 A96 1.92904 -0.00010 -0.00001 -0.00092 -0.00085 1.92819 A97 1.93616 0.00023 0.00161 -0.00098 0.00068 1.93684 A98 1.88818 0.00021 0.00245 -0.00285 -0.00030 1.88789 A99 1.88792 -0.00003 -0.00297 0.00326 0.00038 1.88830 A100 1.90294 -0.00006 0.00044 -0.00067 -0.00026 1.90268 A101 1.71574 0.00057 0.00019 -0.00114 -0.00167 1.71406 A102 1.99220 -0.00007 0.00028 -0.00071 -0.00042 1.99177 A103 1.92059 0.00006 -0.00035 0.00029 -0.00006 1.92053 A104 1.91165 0.00003 0.00081 -0.00029 0.00053 1.91218 A105 1.87866 -0.00001 -0.00015 -0.00005 -0.00020 1.87846 A106 1.87487 0.00004 -0.00034 0.00061 0.00027 1.87514 A107 1.88230 -0.00004 -0.00030 0.00019 -0.00011 1.88219 A108 1.98018 -0.00015 -0.00057 -0.00019 -0.00076 1.97942 A109 1.92355 -0.00008 -0.00120 0.00049 -0.00071 1.92284 A110 1.90817 -0.00004 0.00132 -0.00088 0.00043 1.90861 A111 1.89172 0.00009 -0.00093 0.00095 0.00003 1.89175 A112 1.88318 0.00015 0.00140 -0.00040 0.00100 1.88418 A113 1.87368 0.00005 0.00004 0.00004 0.00008 1.87376 D1 0.02037 0.00021 -0.00226 0.00611 0.00386 0.02423 D2 -2.11888 0.00004 -0.00391 0.00505 0.00113 -2.11774 D3 2.08494 0.00003 -0.00392 0.00576 0.00185 2.08678 D4 -2.05008 0.00010 -0.00476 0.00655 0.00180 -2.04828 D5 2.09387 -0.00007 -0.00641 0.00549 -0.00092 2.09294 D6 0.01449 -0.00008 -0.00642 0.00621 -0.00021 0.01428 D7 2.15223 0.00007 -0.00364 0.00559 0.00195 2.15418 D8 0.01298 -0.00010 -0.00530 0.00452 -0.00077 0.01221 D9 -2.06639 -0.00010 -0.00530 0.00524 -0.00006 -2.06645 D10 -0.55926 -0.00015 0.00183 -0.00435 -0.00253 -0.56178 D11 1.60999 -0.00010 0.00094 -0.00412 -0.00317 1.60681 D12 -2.61259 -0.00016 0.00148 -0.00366 -0.00219 -2.61477 D13 1.52289 -0.00001 0.00348 -0.00448 -0.00100 1.52189 D14 -2.59105 0.00004 0.00259 -0.00424 -0.00165 -2.59270 D15 -0.53044 -0.00001 0.00313 -0.00379 -0.00066 -0.53110 D16 -2.70041 0.00003 0.00274 -0.00376 -0.00102 -2.70143 D17 -0.53117 0.00008 0.00185 -0.00352 -0.00166 -0.53283 D18 1.52945 0.00002 0.00239 -0.00307 -0.00068 1.52877 D19 0.55290 -0.00024 0.00213 -0.00615 -0.00402 0.54889 D20 -2.24122 -0.00021 0.00555 -0.00653 -0.00098 -2.24221 D21 2.69145 -0.00014 0.00315 -0.00554 -0.00239 2.68906 D22 -0.10267 -0.00011 0.00657 -0.00592 0.00064 -0.10203 D23 -1.51751 -0.00008 0.00318 -0.00580 -0.00261 -1.52012 D24 1.97154 -0.00006 0.00660 -0.00618 0.00042 1.97197 D25 0.85467 -0.00005 -0.00050 0.00110 0.00060 0.85527 D26 -1.17580 -0.00039 -0.00183 0.00027 -0.00156 -1.17736 D27 3.00187 -0.00020 -0.00188 0.00168 -0.00022 3.00166 D28 -1.30109 0.00042 -0.00024 0.00101 0.00078 -1.30031 D29 2.95162 0.00009 -0.00157 0.00018 -0.00138 2.95025 D30 0.84611 0.00028 -0.00163 0.00159 -0.00004 0.84608 D31 2.90761 0.00014 -0.00064 0.00076 0.00012 2.90773 D32 0.87714 -0.00019 -0.00196 -0.00008 -0.00204 0.87510 D33 -1.22837 0.00000 -0.00202 0.00133 -0.00070 -1.22907 D34 -1.45443 0.00021 0.00459 -0.00072 0.00387 -1.45056 D35 2.76067 -0.00007 0.00420 -0.00079 0.00341 2.76408 D36 0.75589 -0.00003 0.00406 -0.00065 0.00341 0.75931 D37 0.59573 0.00012 0.00348 -0.00090 0.00258 0.59832 D38 -1.47234 -0.00016 0.00308 -0.00096 0.00212 -1.47022 D39 2.80606 -0.00013 0.00295 -0.00083 0.00213 2.80819 D40 2.71861 0.00023 0.00418 -0.00104 0.00314 2.72175 D41 0.65053 -0.00004 0.00379 -0.00111 0.00268 0.65321 D42 -1.35426 -0.00001 0.00365 -0.00097 0.00269 -1.35157 D43 -0.87454 0.00021 -0.00147 0.00333 0.00186 -0.87267 D44 1.12903 0.00010 -0.00240 0.00361 0.00122 1.13025 D45 -2.98677 0.00001 -0.00402 0.00512 0.00111 -2.98566 D46 1.92957 -0.00006 -0.00433 0.00326 -0.00107 1.92850 D47 -2.35005 -0.00017 -0.00526 0.00354 -0.00172 -2.35176 D48 -0.18266 -0.00026 -0.00688 0.00505 -0.00182 -0.18448 D49 3.03158 -0.00040 -0.00352 -0.00223 -0.00574 3.02584 D50 0.05114 -0.00046 -0.00711 0.00074 -0.00636 0.04478 D51 0.29546 -0.00026 0.00026 -0.00251 -0.00224 0.29322 D52 -2.68498 -0.00033 -0.00333 0.00047 -0.00286 -2.68784 D53 1.00303 -0.00005 0.00669 -0.00706 -0.00036 1.00266 D54 -1.11111 -0.00003 0.00695 -0.00672 0.00023 -1.11087 D55 3.10568 -0.00003 0.00704 -0.00695 0.00009 3.10577 D56 -0.83221 -0.00006 0.00622 -0.00828 -0.00206 -0.83426 D57 -2.94634 -0.00004 0.00647 -0.00794 -0.00146 -2.94780 D58 1.27045 -0.00004 0.00657 -0.00817 -0.00161 1.26884 D59 -3.09612 0.00004 0.00877 -0.00988 -0.00111 -3.09723 D60 1.07293 0.00007 0.00902 -0.00953 -0.00051 1.07242 D61 -0.99346 0.00007 0.00911 -0.00977 -0.00066 -0.99413 D62 -0.94138 -0.00008 0.00431 -0.00115 0.00316 -0.93823 D63 -3.06626 -0.00003 0.00679 -0.00261 0.00417 -3.06209 D64 1.16139 -0.00002 0.00666 -0.00242 0.00424 1.16562 D65 0.98419 -0.00011 0.00522 -0.00099 0.00424 0.98843 D66 -1.14068 -0.00006 0.00769 -0.00245 0.00525 -1.13543 D67 3.08696 -0.00005 0.00756 -0.00225 0.00532 3.09228 D68 -3.08273 0.00010 0.00477 0.00047 0.00524 -3.07749 D69 1.07557 0.00015 0.00725 -0.00099 0.00626 1.08183 D70 -0.97996 0.00016 0.00712 -0.00080 0.00632 -0.97364 D71 -1.69893 -0.00042 -0.00623 0.00168 -0.00456 -1.70349 D72 1.68460 -0.00037 -0.00424 -0.00222 -0.00647 1.67813 D73 0.40831 -0.00022 -0.00539 0.00093 -0.00447 0.40385 D74 -2.49134 -0.00017 -0.00340 -0.00297 -0.00637 -2.49772 D75 2.38181 -0.00010 -0.00594 0.00182 -0.00413 2.37768 D76 -0.51785 -0.00005 -0.00395 -0.00208 -0.00603 -0.52388 D77 -2.41017 -0.00024 -0.00248 -0.00006 -0.00255 -2.41271 D78 -0.21410 -0.00007 -0.00268 0.00212 -0.00057 -0.21467 D79 1.83188 -0.00007 -0.00382 0.00234 -0.00148 1.83040 D80 0.97013 -0.00038 -0.00071 -0.00405 -0.00476 0.96537 D81 -3.11698 -0.00021 -0.00091 -0.00187 -0.00278 -3.11977 D82 -1.07100 -0.00021 -0.00205 -0.00165 -0.00370 -1.07470 D83 1.85188 -0.00014 0.00293 -0.00545 -0.00251 1.84937 D84 -0.31633 -0.00001 0.00415 -0.00465 -0.00050 -0.31683 D85 -2.36945 0.00010 0.00469 -0.00478 -0.00008 -2.36953 D86 -1.13350 -0.00018 -0.00052 -0.00253 -0.00304 -1.13654 D87 2.98147 -0.00005 0.00070 -0.00173 -0.00103 2.98044 D88 0.92835 0.00006 0.00124 -0.00186 -0.00061 0.92774 D89 -0.90260 0.00027 0.00424 0.00003 0.00427 -0.89833 D90 -3.11715 0.00024 0.00419 0.00095 0.00514 -3.11202 D91 1.11820 0.00019 0.00410 0.00165 0.00575 1.12395 D92 1.27080 0.00002 0.00318 -0.00122 0.00196 1.27277 D93 -0.94375 -0.00001 0.00314 -0.00031 0.00283 -0.94092 D94 -2.99158 -0.00006 0.00304 0.00039 0.00344 -2.98814 D95 -2.99521 0.00002 0.00309 -0.00115 0.00195 -2.99325 D96 1.07342 -0.00001 0.00305 -0.00023 0.00282 1.07624 D97 -0.97440 -0.00006 0.00295 0.00047 0.00343 -0.97098 D98 1.07787 -0.00009 -0.00070 0.00220 0.00150 1.07937 D99 -1.16176 -0.00007 -0.00010 0.00018 0.00008 -1.16167 D100 3.00007 -0.00039 -0.00063 -0.00076 -0.00139 2.99868 D101 -2.98055 0.00008 -0.00098 0.00218 0.00121 -2.97934 D102 1.06301 0.00011 -0.00038 0.00017 -0.00020 1.06280 D103 -1.05835 -0.00022 -0.00091 -0.00078 -0.00168 -1.06002 D104 -0.94219 0.00005 -0.00053 0.00111 0.00058 -0.94161 D105 3.10137 0.00008 0.00007 -0.00091 -0.00084 3.10053 D106 0.98001 -0.00025 -0.00046 -0.00185 -0.00231 0.97770 D107 1.70440 -0.00032 0.00063 -0.01199 -0.01135 1.69305 D108 -2.42972 -0.00020 0.00230 -0.01216 -0.00976 -2.43948 D109 -0.41790 -0.00030 0.00088 -0.01504 -0.01424 -0.43214 D110 -0.53300 -0.00008 0.00224 -0.01268 -0.01044 -0.54343 D111 1.61607 0.00004 0.00392 -0.01285 -0.00885 1.60722 D112 -2.65530 -0.00006 0.00250 -0.01573 -0.01332 -2.66862 D113 -2.55128 -0.00020 0.00123 -0.01241 -0.01117 -2.56245 D114 -0.40221 -0.00007 0.00291 -0.01258 -0.00958 -0.41179 D115 1.60960 -0.00018 0.00149 -0.01546 -0.01405 1.59555 D116 -2.68052 -0.00029 -0.00216 0.00796 0.00581 -2.67471 D117 -0.54357 -0.00026 -0.00071 0.00648 0.00577 -0.53780 D118 1.47616 -0.00017 -0.00078 0.00700 0.00622 1.48238 D119 -0.50172 0.00002 -0.00173 0.00986 0.00814 -0.49358 D120 1.63523 0.00005 -0.00028 0.00838 0.00811 1.64334 D121 -2.62822 0.00014 -0.00036 0.00890 0.00855 -2.61967 D122 1.64048 0.00011 -0.00041 0.00943 0.00903 1.64951 D123 -2.50576 0.00014 0.00104 0.00795 0.00899 -2.49677 D124 -0.48602 0.00023 0.00096 0.00847 0.00944 -0.47659 D125 -0.95713 0.00015 -0.00114 -0.00880 -0.00993 -0.96706 D126 -3.03525 0.00017 -0.00088 -0.00914 -0.01002 -3.04527 D127 1.11915 0.00009 -0.00052 -0.00956 -0.01008 1.10907 D128 -2.97247 0.00000 -0.00229 -0.00758 -0.00987 -2.98234 D129 1.23259 0.00002 -0.00202 -0.00793 -0.00996 1.22263 D130 -0.89619 -0.00006 -0.00166 -0.00835 -0.01002 -0.90621 D131 1.16923 -0.00020 -0.00271 -0.00853 -0.01124 1.15799 D132 -0.90890 -0.00017 -0.00245 -0.00887 -0.01132 -0.92022 D133 -3.03768 -0.00026 -0.00208 -0.00930 -0.01138 -3.04906 D134 -0.49929 0.00002 -0.00235 0.01469 0.01234 -0.48694 D135 1.61254 0.00012 -0.00177 0.01424 0.01248 1.62501 D136 -2.64126 0.00001 -0.00254 0.01405 0.01151 -2.62975 D137 -2.63047 -0.00042 -0.00476 0.01345 0.00860 -2.62187 D138 -0.51864 -0.00031 -0.00418 0.01300 0.00873 -0.50992 D139 1.51074 -0.00042 -0.00495 0.01281 0.00776 1.51851 D140 1.66037 0.00033 -0.00143 0.01600 0.01467 1.67504 D141 -2.51099 0.00043 -0.00085 0.01555 0.01480 -2.49619 D142 -0.48161 0.00032 -0.00162 0.01537 0.01384 -0.46777 D143 2.76234 0.00052 0.01082 0.01553 0.02633 2.78867 D144 -1.35326 0.00024 0.01152 0.01692 0.02844 -1.32482 D145 0.67348 -0.00008 0.00966 0.01732 0.02694 0.70042 D146 -2.38353 -0.00055 -0.00902 -0.02415 -0.03316 -2.41669 D147 1.73195 -0.00017 -0.00851 -0.02669 -0.03522 1.69673 D148 -0.32814 0.00010 -0.00761 -0.02479 -0.03237 -0.36051 D149 1.08429 0.00011 -0.00041 -0.00443 -0.00484 1.07945 D150 -3.07292 0.00001 -0.00139 -0.00376 -0.00515 -3.07807 D151 -1.06039 0.00007 -0.00194 -0.00356 -0.00549 -1.06588 D152 -1.03409 0.00002 -0.00048 -0.00383 -0.00431 -1.03840 D153 1.09188 -0.00008 -0.00145 -0.00316 -0.00462 1.08726 D154 3.10441 -0.00002 -0.00200 -0.00296 -0.00496 3.09945 D155 -3.06557 0.00009 -0.00097 -0.00272 -0.00369 -3.06926 D156 -0.93960 -0.00001 -0.00194 -0.00206 -0.00400 -0.94359 D157 1.07293 0.00006 -0.00249 -0.00185 -0.00434 1.06860 D158 -0.54106 0.00011 0.00288 -0.00885 -0.00597 -0.54703 D159 -2.69763 -0.00009 0.00156 -0.00825 -0.00668 -2.70430 D160 1.57620 0.00001 0.00172 -0.00777 -0.00605 1.57015 D161 -2.66361 0.00000 0.00340 -0.00962 -0.00622 -2.66983 D162 1.46301 -0.00019 0.00208 -0.00902 -0.00693 1.45608 D163 -0.54634 -0.00009 0.00224 -0.00854 -0.00630 -0.55265 D164 1.58909 0.00012 0.00436 -0.00969 -0.00533 1.58376 D165 -0.56747 -0.00007 0.00304 -0.00908 -0.00604 -0.57351 D166 -2.57683 0.00002 0.00320 -0.00861 -0.00541 -2.58224 D167 -0.88443 -0.00017 -0.00960 -0.00126 -0.01066 -0.89509 D168 -2.98051 -0.00017 -0.00915 -0.00341 -0.01244 -2.99295 D169 1.24098 -0.00048 -0.01078 -0.00346 -0.01415 1.22683 D170 0.73836 -0.00011 0.00408 -0.01598 -0.01192 0.72644 D171 -1.34467 -0.00015 0.00202 -0.01326 -0.01124 -1.35591 D172 2.82554 -0.00017 0.00040 -0.01114 -0.01080 2.81474 D173 2.79586 0.00003 0.00154 -0.01160 -0.01004 2.78582 D174 0.71284 -0.00001 -0.00052 -0.00888 -0.00936 0.70348 D175 -1.40014 -0.00002 -0.00214 -0.00676 -0.00892 -1.40906 D176 -1.36794 0.00006 0.00435 -0.01356 -0.00918 -1.37712 D177 2.83222 0.00002 0.00230 -0.01084 -0.00850 2.82372 D178 0.71924 0.00001 0.00067 -0.00872 -0.00805 0.71119 D179 -0.23592 0.00000 0.00207 0.02530 0.02734 -0.20858 D180 1.87190 -0.00015 0.00265 0.02372 0.02633 1.89823 D181 -2.35228 -0.00011 0.00287 0.02315 0.02606 -2.32622 Item Value Threshold Converged? Maximum Force 0.001109 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.095427 0.001800 NO RMS Displacement 0.018949 0.001200 NO Predicted change in Energy=-5.587031D-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 3.382795 -0.311268 1.771178 2 6 0 2.511324 -1.494008 1.247565 3 6 0 3.683096 0.543627 0.511119 4 6 0 2.429687 -1.223616 -0.244227 5 6 0 3.741245 -0.538576 -0.629253 6 6 0 2.640179 1.694472 0.270323 7 6 0 1.287397 1.459844 -0.445675 8 8 0 1.211199 1.731051 -1.638964 9 6 0 1.312392 -1.172014 -0.981067 10 1 0 1.395260 -0.860596 -2.018502 11 6 0 -0.092679 -1.316716 -0.480658 12 6 0 -0.851545 0.058491 -0.454283 13 6 0 -0.061372 1.197002 0.295821 14 6 0 -2.320562 -0.080653 0.113137 15 6 0 -2.413096 0.282630 1.625922 16 6 0 -1.097312 0.025252 2.361769 17 6 0 0.061066 0.886169 1.809428 18 6 0 -0.760811 2.579680 0.113632 19 1 0 -0.925862 0.379524 -1.497151 20 16 0 -3.464202 0.989937 -0.890876 21 6 0 -4.967856 0.082715 -0.383844 22 6 0 -4.715701 -1.403264 -0.632018 23 16 0 -3.001176 -1.846142 -0.112010 24 6 0 4.970898 -1.461125 -0.437370 25 6 0 3.836353 0.036180 -2.048070 26 1 0 4.315744 -0.675244 2.208786 27 1 0 2.884740 0.269998 2.550979 28 1 0 1.535207 -1.553628 1.729387 29 1 0 3.001722 -2.455745 1.435854 30 1 0 4.652609 1.045124 0.612275 31 1 0 3.121091 2.446347 -0.361084 32 1 0 2.443111 2.167910 1.239268 33 1 0 -0.111488 -1.783643 0.505572 34 1 0 -0.655431 -1.973370 -1.148259 35 1 0 -2.677895 1.337835 1.732200 36 1 0 -3.222870 -0.285261 2.087653 37 1 0 -1.232729 0.233343 3.428079 38 1 0 -0.851131 -1.040578 2.293737 39 1 0 0.997706 0.381533 2.022154 40 1 0 0.100381 1.835153 2.355755 41 1 0 -0.112579 3.373453 0.501904 42 1 0 -1.703653 2.641687 0.653404 43 1 0 -0.944358 2.781259 -0.943060 44 1 0 -5.801572 0.450763 -0.987718 45 1 0 -5.184710 0.282485 0.668707 46 1 0 -4.820457 -1.636454 -1.693788 47 1 0 -5.415501 -2.019646 -0.061163 48 1 0 4.999173 -1.971864 0.526759 49 1 0 5.894560 -0.879970 -0.532107 50 1 0 4.977154 -2.230277 -1.216388 51 1 0 3.052360 0.754834 -2.276775 52 1 0 3.790905 -0.771805 -2.786884 53 1 0 4.801970 0.538771 -2.172284 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4984049 0.1476526 0.1419398 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 2528.7164075559 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 = 2528.6351089311 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 -0.006180 0.000046 0.000175 Ang= -0.71 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= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 7.77D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 1.76D-15 for 2293 586. Iteration 1 A^-1*A deviation from unit magnitude is 7.77D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2767 2175. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.87172984 A.U. after 10 cycles NFock= 10 Conv=0.44D-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 0.000056548 -0.000190002 0.000192879 2 6 0.000258001 -0.000096443 -0.000108578 3 6 -0.000039273 -0.000091857 -0.000147021 4 6 0.000007903 0.000237830 0.000172523 5 6 0.000071894 -0.000039662 -0.000157432 6 6 -0.000205792 0.000028842 -0.000056278 7 6 0.000065485 0.000109227 0.000036195 8 8 -0.000081316 -0.000085713 -0.000123352 9 6 0.000079265 -0.000226524 0.000013507 10 1 0.000044814 0.000017781 0.000150506 11 6 0.000079745 0.000263560 -0.000209392 12 6 -0.000033078 -0.000082671 -0.000188145 13 6 -0.000218015 -0.000002886 0.000080506 14 6 -0.000603355 0.000099287 0.000345165 15 6 0.000128038 0.000361816 -0.000042172 16 6 0.000019997 0.000053679 -0.000022891 17 6 -0.000036609 -0.000131175 -0.000071361 18 6 0.000033331 0.000207122 -0.000139919 19 1 -0.000171825 -0.000120990 0.000012644 20 16 0.000090995 -0.000761141 -0.000364856 21 6 -0.000069005 0.000003676 0.000360186 22 6 0.000408307 -0.000296272 -0.000340698 23 16 0.000257702 0.000171203 0.000590580 24 6 -0.000004101 -0.000006078 0.000092656 25 6 0.000025452 -0.000046899 0.000023226 26 1 -0.000010686 0.000032733 0.000044807 27 1 -0.000000647 -0.000054575 -0.000046311 28 1 0.000047534 -0.000020776 -0.000051626 29 1 -0.000000084 -0.000005315 0.000005404 30 1 0.000029258 0.000068287 0.000022384 31 1 -0.000090905 0.000130547 -0.000050519 32 1 0.000001174 -0.000035088 -0.000083362 33 1 -0.000041546 0.000011254 0.000169100 34 1 -0.000060650 -0.000035488 -0.000001161 35 1 0.000217960 0.000082406 0.000077922 36 1 -0.000026926 0.000201821 -0.000008171 37 1 -0.000056962 0.000158209 -0.000003920 38 1 0.000165866 -0.000017052 0.000027694 39 1 -0.000008451 0.000284403 -0.000177702 40 1 0.000052106 -0.000153053 -0.000037192 41 1 -0.000064180 0.000050333 0.000013801 42 1 0.000027269 0.000024372 -0.000134116 43 1 0.000029170 -0.000055189 -0.000001965 44 1 -0.000047618 -0.000081147 -0.000084978 45 1 -0.000134990 -0.000017354 0.000159170 46 1 -0.000026666 0.000042497 0.000005655 47 1 -0.000094569 -0.000044033 -0.000018854 48 1 0.000016402 -0.000015371 0.000046997 49 1 -0.000007516 0.000029412 0.000027168 50 1 -0.000001763 0.000022843 0.000023804 51 1 -0.000070634 0.000008947 -0.000021542 52 1 0.000000162 -0.000010729 0.000006502 53 1 -0.000007211 0.000021397 -0.000007461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000761141 RMS 0.000151964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666477 RMS 0.000130203 Search for a local minimum. Step number 20 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 14 16 17 18 19 20 DE= -7.78D-05 DEPred=-5.59D-05 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 4.7568D-01 3.6395D-01 Trust test= 1.39D+00 RLast= 1.21D-01 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 0 Eigenvalues --- 0.00126 0.00236 0.00262 0.00300 0.00417 Eigenvalues --- 0.00472 0.00560 0.00722 0.00908 0.01188 Eigenvalues --- 0.01307 0.01562 0.01728 0.01793 0.02032 Eigenvalues --- 0.02404 0.02551 0.02859 0.02918 0.03469 Eigenvalues --- 0.03699 0.03868 0.03892 0.04065 0.04154 Eigenvalues --- 0.04192 0.04314 0.04446 0.04587 0.04699 Eigenvalues --- 0.04814 0.04928 0.05014 0.05031 0.05133 Eigenvalues --- 0.05166 0.05246 0.05330 0.05436 0.05478 Eigenvalues --- 0.05589 0.05612 0.05634 0.05769 0.05843 Eigenvalues --- 0.05893 0.05957 0.06145 0.06268 0.06579 Eigenvalues --- 0.06827 0.07053 0.07203 0.07765 0.07895 Eigenvalues --- 0.08057 0.08262 0.08348 0.08376 0.08507 Eigenvalues --- 0.08727 0.08893 0.09189 0.09462 0.09682 Eigenvalues --- 0.10137 0.10393 0.10817 0.10849 0.10977 Eigenvalues --- 0.11208 0.11357 0.11654 0.12267 0.12588 Eigenvalues --- 0.12704 0.15161 0.15528 0.15787 0.15890 Eigenvalues --- 0.15985 0.15997 0.16001 0.16025 0.16042 Eigenvalues --- 0.16174 0.16351 0.16539 0.17216 0.17796 Eigenvalues --- 0.18726 0.19512 0.20158 0.20622 0.20837 Eigenvalues --- 0.21391 0.21544 0.22519 0.24042 0.24669 Eigenvalues --- 0.24926 0.25001 0.25133 0.25269 0.26099 Eigenvalues --- 0.26566 0.26736 0.27155 0.27439 0.27561 Eigenvalues --- 0.27670 0.28406 0.28536 0.28971 0.29249 Eigenvalues --- 0.29476 0.29987 0.30319 0.31271 0.32563 Eigenvalues --- 0.33049 0.33492 0.33563 0.33811 0.33857 Eigenvalues --- 0.33864 0.33879 0.33971 0.34016 0.34026 Eigenvalues --- 0.34033 0.34075 0.34078 0.34093 0.34107 Eigenvalues --- 0.34158 0.34171 0.34211 0.34254 0.34266 Eigenvalues --- 0.34323 0.34340 0.34417 0.34448 0.34531 Eigenvalues --- 0.34823 0.34980 0.35203 0.35405 0.36534 Eigenvalues --- 0.37955 0.54535 0.86282 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.36873481D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.89536 0.05968 -0.12362 0.11904 0.04954 Iteration 1 RMS(Cart)= 0.00712707 RMS(Int)= 0.00004152 Iteration 2 RMS(Cart)= 0.00006120 RMS(Int)= 0.00001422 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001422 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94731 -0.00013 0.00003 -0.00049 -0.00046 2.94685 R2 2.93290 -0.00021 -0.00009 -0.00072 -0.00082 2.93208 R3 2.06523 0.00003 0.00001 0.00007 0.00008 2.06532 R4 2.06493 0.00003 0.00000 0.00008 0.00009 2.06501 R5 2.86916 0.00004 -0.00009 0.00022 0.00014 2.86930 R6 2.06016 0.00007 0.00001 0.00005 0.00007 2.06023 R7 2.07085 0.00000 0.00003 0.00001 0.00004 2.07089 R8 2.97294 -0.00009 0.00006 -0.00027 -0.00021 2.97273 R9 2.97000 -0.00039 -0.00011 -0.00102 -0.00113 2.96887 R10 2.07155 0.00008 0.00002 0.00025 0.00027 2.07181 R11 2.88931 -0.00013 0.00022 -0.00068 -0.00046 2.88885 R12 2.53107 0.00001 0.00009 0.00013 0.00022 2.53129 R13 2.92753 0.00002 0.00003 -0.00019 -0.00016 2.92737 R14 2.89839 -0.00001 -0.00008 -0.00016 -0.00023 2.89816 R15 2.92616 -0.00003 0.00005 -0.00013 -0.00008 2.92608 R16 2.06600 -0.00004 0.00002 -0.00010 -0.00009 2.06592 R17 2.07167 0.00005 0.00003 0.00002 0.00004 2.07172 R18 2.31698 -0.00007 0.00006 -0.00022 -0.00015 2.31682 R19 2.95069 -0.00012 -0.00004 -0.00042 -0.00047 2.95022 R20 2.05287 0.00014 -0.00007 0.00042 0.00034 2.05321 R21 2.83180 -0.00011 -0.00010 -0.00020 -0.00031 2.83149 R22 2.96860 -0.00009 0.00010 -0.00041 -0.00031 2.96828 R23 2.06233 -0.00014 0.00002 -0.00059 -0.00057 2.06176 R24 2.06454 0.00006 -0.00004 0.00034 0.00030 2.06484 R25 2.97789 0.00033 0.00026 0.00052 0.00078 2.97866 R26 2.98752 0.00003 -0.00008 -0.00094 -0.00101 2.98651 R27 2.06677 0.00005 0.00005 0.00012 0.00017 2.06695 R28 2.92915 0.00003 0.00010 0.00027 0.00038 2.92952 R29 2.94834 -0.00010 -0.00008 -0.00038 -0.00046 2.94788 R30 2.94522 0.00067 0.00030 0.00160 0.00190 2.94712 R31 3.51617 0.00062 -0.00024 0.00149 0.00127 3.51744 R32 3.60085 -0.00030 0.00036 -0.00264 -0.00227 3.59858 R33 2.89011 0.00000 -0.00011 0.00004 -0.00008 2.89003 R34 2.06566 0.00023 0.00004 0.00057 0.00061 2.06627 R35 2.06269 -0.00011 -0.00003 -0.00029 -0.00032 2.06236 R36 2.92028 -0.00045 -0.00007 -0.00129 -0.00136 2.91893 R37 2.06893 0.00003 0.00003 0.00002 0.00005 2.06898 R38 2.07115 -0.00017 -0.00004 -0.00045 -0.00049 2.07066 R39 2.05033 0.00022 0.00001 0.00055 0.00055 2.05089 R40 2.07060 -0.00001 0.00002 -0.00005 -0.00004 2.07056 R41 2.07098 0.00000 -0.00002 0.00002 0.00000 2.07099 R42 2.05637 0.00009 0.00007 0.00026 0.00033 2.05670 R43 2.06225 0.00003 0.00002 0.00012 0.00014 2.06239 R44 3.45417 -0.00013 0.00006 -0.00041 -0.00035 3.45383 R45 2.88659 -0.00022 -0.00038 0.00031 -0.00010 2.88649 R46 2.06595 0.00002 0.00003 0.00005 0.00008 2.06603 R47 2.06560 -0.00020 -0.00001 -0.00067 -0.00068 2.06492 R48 3.48763 0.00026 0.00006 0.00153 0.00157 3.48920 R49 2.06379 -0.00001 -0.00002 -0.00010 -0.00012 2.06367 R50 2.06623 0.00006 0.00006 0.00011 0.00017 2.06639 R51 2.06249 -0.00005 0.00003 -0.00007 -0.00005 2.06244 R52 2.06998 0.00003 0.00002 0.00007 0.00009 2.07007 R53 2.06880 0.00000 0.00001 -0.00001 0.00000 2.06880 R54 2.05573 -0.00007 -0.00005 -0.00015 -0.00020 2.05553 R55 2.07074 0.00001 0.00005 0.00001 0.00006 2.07080 R56 2.07047 0.00001 -0.00005 0.00010 0.00005 2.07053 A1 1.82684 0.00002 0.00011 0.00014 0.00025 1.82709 A2 1.93785 0.00003 0.00012 0.00004 0.00017 1.93802 A3 1.96958 -0.00005 -0.00017 -0.00030 -0.00047 1.96911 A4 1.92130 -0.00003 0.00037 -0.00065 -0.00028 1.92101 A5 1.95473 0.00002 -0.00026 0.00033 0.00007 1.95480 A6 1.85512 0.00002 -0.00015 0.00041 0.00026 1.85537 A7 1.79759 -0.00008 -0.00011 0.00020 0.00009 1.79768 A8 1.97511 0.00003 0.00011 -0.00033 -0.00022 1.97489 A9 1.93670 -0.00001 -0.00013 0.00009 -0.00004 1.93666 A10 1.97778 0.00005 0.00037 0.00003 0.00041 1.97819 A11 1.92749 0.00001 -0.00026 0.00012 -0.00014 1.92735 A12 1.85120 0.00000 0.00000 -0.00010 -0.00010 1.85110 A13 1.78928 0.00013 -0.00024 0.00095 0.00071 1.78999 A14 1.98159 -0.00021 0.00004 -0.00092 -0.00088 1.98071 A15 1.92645 0.00005 -0.00001 0.00022 0.00021 1.92665 A16 2.00114 0.00002 -0.00012 -0.00009 -0.00020 2.00094 A17 1.92719 -0.00004 0.00019 -0.00010 0.00008 1.92727 A18 1.84007 0.00005 0.00015 -0.00004 0.00010 1.84017 A19 1.85573 0.00011 0.00002 0.00052 0.00054 1.85627 A20 2.20464 -0.00029 -0.00002 -0.00131 -0.00131 2.20333 A21 2.16491 0.00017 -0.00022 0.00061 0.00040 2.16531 A22 1.66490 -0.00009 -0.00010 0.00051 0.00040 1.66530 A23 1.92752 0.00000 -0.00032 0.00033 0.00001 1.92752 A24 1.99880 0.00012 0.00058 -0.00043 0.00015 1.99895 A25 1.96371 0.00013 0.00036 0.00051 0.00087 1.96458 A26 2.04209 -0.00002 -0.00024 -0.00068 -0.00093 2.04116 A27 1.86347 -0.00012 -0.00023 -0.00013 -0.00036 1.86311 A28 2.14078 0.00003 0.00002 -0.00047 -0.00044 2.14033 A29 1.87567 -0.00012 0.00009 -0.00054 -0.00045 1.87522 A30 1.87559 -0.00001 0.00012 -0.00032 -0.00021 1.87539 A31 1.79410 0.00015 0.00001 0.00135 0.00136 1.79546 A32 1.89344 -0.00008 -0.00015 -0.00027 -0.00042 1.89302 A33 1.86766 0.00003 -0.00012 0.00044 0.00033 1.86799 A34 2.06099 0.00032 -0.00008 0.00139 0.00131 2.06231 A35 2.16587 -0.00039 0.00017 -0.00145 -0.00128 2.16459 A36 2.03278 0.00007 -0.00027 0.00047 0.00020 2.03298 A37 2.06324 0.00013 0.00007 0.00047 0.00054 2.06379 A38 2.20773 -0.00037 0.00008 -0.00211 -0.00202 2.20571 A39 2.00216 0.00025 0.00000 0.00130 0.00130 2.00346 A40 1.95414 0.00006 0.00017 -0.00041 -0.00023 1.95391 A41 1.93826 -0.00007 -0.00020 -0.00062 -0.00082 1.93744 A42 1.91448 -0.00003 -0.00004 0.00046 0.00043 1.91491 A43 1.92949 0.00006 -0.00016 0.00055 0.00039 1.92988 A44 1.86252 -0.00001 0.00032 0.00008 0.00040 1.86291 A45 1.86103 0.00000 -0.00009 -0.00001 -0.00010 1.86093 A46 1.98039 -0.00019 -0.00060 -0.00004 -0.00063 1.97976 A47 1.95827 0.00006 0.00002 -0.00060 -0.00058 1.95769 A48 1.84812 -0.00004 -0.00016 -0.00037 -0.00053 1.84759 A49 1.93765 0.00012 0.00052 -0.00012 0.00040 1.93805 A50 1.85031 0.00014 0.00020 0.00168 0.00188 1.85219 A51 1.88066 -0.00009 0.00002 -0.00045 -0.00043 1.88024 A52 1.90573 -0.00003 0.00007 0.00078 0.00086 1.90659 A53 2.01445 -0.00013 -0.00014 -0.00024 -0.00039 2.01406 A54 1.75444 0.00015 -0.00018 0.00071 0.00053 1.75497 A55 1.93858 0.00023 0.00015 0.00155 0.00170 1.94028 A56 1.93896 0.00006 0.00045 -0.00067 -0.00022 1.93874 A57 1.90409 -0.00029 -0.00036 -0.00234 -0.00269 1.90140 A58 1.96387 -0.00045 -0.00027 -0.00122 -0.00146 1.96241 A59 1.90373 0.00055 0.00054 0.00310 0.00361 1.90734 A60 1.95093 -0.00009 0.00014 -0.00258 -0.00246 1.94847 A61 1.93173 -0.00001 0.00017 0.00022 0.00037 1.93210 A62 1.88541 0.00045 -0.00012 0.00354 0.00340 1.88881 A63 1.82328 -0.00044 -0.00048 -0.00321 -0.00363 1.81964 A64 1.95704 0.00037 0.00023 0.00089 0.00112 1.95816 A65 1.91109 -0.00013 0.00004 -0.00042 -0.00038 1.91071 A66 1.91067 0.00000 -0.00019 0.00087 0.00068 1.91135 A67 1.90085 -0.00005 0.00001 -0.00021 -0.00020 1.90065 A68 1.92536 -0.00031 -0.00009 -0.00186 -0.00195 1.92341 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-3.06926 0.00005 0.00024 0.00235 0.00259 -3.06667 D156 -0.94359 0.00003 0.00005 0.00172 0.00177 -0.94182 D157 1.06860 0.00005 -0.00006 0.00249 0.00243 1.07102 D158 -0.54703 0.00014 0.00258 -0.00557 -0.00299 -0.55002 D159 -2.70430 -0.00003 0.00175 -0.00860 -0.00686 -2.71116 D160 1.57015 0.00003 0.00193 -0.00815 -0.00622 1.56393 D161 -2.66983 0.00003 0.00258 -0.00578 -0.00320 -2.67303 D162 1.45608 -0.00013 0.00175 -0.00881 -0.00706 1.44902 D163 -0.55265 -0.00007 0.00193 -0.00836 -0.00643 -0.55908 D164 1.58376 0.00010 0.00287 -0.00600 -0.00313 1.58064 D165 -0.57351 -0.00007 0.00204 -0.00903 -0.00699 -0.58050 D166 -2.58224 0.00000 0.00222 -0.00858 -0.00635 -2.58860 D167 -0.89509 0.00000 -0.00259 0.00340 0.00078 -0.89431 D168 -2.99295 0.00001 -0.00241 0.00132 -0.00110 -2.99405 D169 1.22683 -0.00008 -0.00288 0.00177 -0.00111 1.22572 D170 0.72644 -0.00017 0.00343 -0.01670 -0.01323 0.71320 D171 -1.35591 -0.00005 0.00288 -0.01350 -0.01060 -1.36651 D172 2.81474 -0.00008 0.00231 -0.01252 -0.01018 2.80456 D173 2.78582 -0.00004 0.00274 -0.01259 -0.00983 2.77599 D174 0.70348 0.00008 0.00219 -0.00939 -0.00720 0.69627 D175 -1.40906 0.00004 0.00162 -0.00841 -0.00678 -1.41584 D176 -1.37712 -0.00008 0.00358 -0.01491 -0.01133 -1.38845 D177 2.82372 0.00005 0.00303 -0.01172 -0.00870 2.81502 D178 0.71119 0.00001 0.00245 -0.01074 -0.00828 0.70290 D179 -0.20858 0.00012 -0.00285 0.02122 0.01839 -0.19019 D180 1.89823 0.00003 -0.00280 0.01956 0.01679 1.91502 D181 -2.32622 -0.00003 -0.00265 0.01849 0.01587 -2.31035 Item Value Threshold Converged? Maximum Force 0.000666 0.000450 NO RMS Force 0.000130 0.000300 YES Maximum Displacement 0.049683 0.001800 NO RMS Displacement 0.007131 0.001200 NO Predicted change in Energy=-2.295020D-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 3.375331 -0.311385 1.773766 2 6 0 2.504239 -1.493170 1.248101 3 6 0 3.681485 0.542020 0.514637 4 6 0 2.428362 -1.224090 -0.244305 5 6 0 3.741179 -0.539973 -0.625702 6 6 0 2.641352 1.693954 0.270945 7 6 0 1.289900 1.460384 -0.447809 8 8 0 1.214836 1.731133 -1.641190 9 6 0 1.312751 -1.172070 -0.983876 10 1 0 1.397535 -0.859963 -2.021139 11 6 0 -0.092400 -1.316091 -0.483983 12 6 0 -0.850389 0.059425 -0.458397 13 6 0 -0.059164 1.197236 0.292524 14 6 0 -2.319061 -0.079497 0.108480 15 6 0 -2.409744 0.284507 1.622241 16 6 0 -1.094248 0.026447 2.358279 17 6 0 0.062618 0.888696 1.806858 18 6 0 -0.758485 2.579930 0.112101 19 1 0 -0.924923 0.379079 -1.501768 20 16 0 -3.468548 0.986804 -0.894666 21 6 0 -4.969111 0.083576 -0.372240 22 6 0 -4.721282 -1.404532 -0.611542 23 16 0 -2.996386 -1.844379 -0.121148 24 6 0 4.970346 -1.462671 -0.432124 25 6 0 3.838980 0.034685 -2.044242 26 1 0 4.306323 -0.676122 2.215005 27 1 0 2.874841 0.270975 2.551254 28 1 0 1.526471 -1.551051 1.726858 29 1 0 2.992685 -2.455422 1.438939 30 1 0 4.651594 1.042067 0.618751 31 1 0 3.125613 2.444885 -0.358944 32 1 0 2.442191 2.167423 1.239473 33 1 0 -0.110823 -1.782413 0.502206 34 1 0 -0.655439 -1.973274 -1.151079 35 1 0 -2.673607 1.340320 1.728130 36 1 0 -3.218582 -0.282913 2.085785 37 1 0 -1.228820 0.233516 3.424921 38 1 0 -0.847793 -1.038976 2.289078 39 1 0 1.000906 0.388624 2.024529 40 1 0 0.095679 1.839117 2.351059 41 1 0 -0.105344 3.373756 0.491950 42 1 0 -1.696195 2.644625 0.660774 43 1 0 -0.951968 2.778476 -0.943469 44 1 0 -5.808316 0.448013 -0.970756 45 1 0 -5.176599 0.289693 0.680600 46 1 0 -4.844071 -1.646320 -1.669383 47 1 0 -5.411400 -2.016453 -0.024169 48 1 0 4.996205 -1.974388 0.531528 49 1 0 5.894281 -0.881379 -0.523862 50 1 0 4.978711 -2.230917 -1.212015 51 1 0 3.054609 0.752198 -2.274722 52 1 0 3.796106 -0.773523 -2.783014 53 1 0 4.804425 0.538210 -2.166235 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4988337 0.1476978 0.1419653 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 2529.0595896669 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 = 2528.9782492720 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000358 0.000031 0.000082 Ang= 0.04 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= 26125203. Iteration 1 A*A^-1 deviation from unit magnitude is 8.77D-15 for 2935. Iteration 1 A*A^-1 deviation from orthogonality is 2.65D-15 for 2930 965. Iteration 1 A^-1*A deviation from unit magnitude is 8.77D-15 for 2935. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 2930 965. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.87174780 A.U. after 9 cycles NFock= 9 Conv=0.44D-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 -0.000139860 0.000037013 0.000111370 2 6 0.000040339 0.000007141 -0.000077558 3 6 -0.000017987 -0.000030686 -0.000076281 4 6 0.000116872 0.000062560 0.000068882 5 6 0.000011520 -0.000012030 -0.000064090 6 6 -0.000025902 -0.000064316 0.000076497 7 6 -0.000020781 -0.000029404 -0.000109465 8 8 0.000012125 -0.000040238 -0.000057628 9 6 0.000060596 -0.000011737 0.000078915 10 1 -0.000027376 0.000000491 -0.000014707 11 6 -0.000038132 0.000091122 -0.000015064 12 6 0.000047782 -0.000057935 -0.000118206 13 6 -0.000191338 -0.000032658 0.000024789 14 6 -0.000451116 0.000061144 -0.000153414 15 6 0.000077249 0.000040376 -0.000008903 16 6 0.000003716 0.000002149 0.000106241 17 6 -0.000086039 -0.000022095 -0.000104383 18 6 0.000081955 0.000010031 0.000094236 19 1 -0.000016209 0.000066902 0.000038811 20 16 0.000381152 -0.000270925 -0.000091802 21 6 -0.000066580 0.000171516 0.000132701 22 6 0.000084950 -0.000225117 -0.000149365 23 16 0.000177961 0.000084707 0.000100439 24 6 -0.000013988 0.000018376 -0.000007089 25 6 -0.000003943 0.000016494 0.000095776 26 1 -0.000018157 0.000003047 -0.000001493 27 1 -0.000072066 0.000086136 0.000008275 28 1 0.000014117 0.000031240 0.000011308 29 1 0.000002042 0.000014212 -0.000001212 30 1 -0.000001374 -0.000015866 -0.000012118 31 1 -0.000009809 0.000017166 -0.000007772 32 1 0.000045062 -0.000019047 0.000007347 33 1 -0.000035345 -0.000004062 0.000032882 34 1 -0.000023631 0.000058711 0.000062533 35 1 -0.000020688 -0.000029456 -0.000013868 36 1 -0.000027171 -0.000045635 -0.000026200 37 1 -0.000036133 0.000015701 -0.000029517 38 1 0.000014945 -0.000041614 -0.000010747 39 1 0.000138246 -0.000046389 -0.000089960 40 1 0.000031039 -0.000020198 0.000005195 41 1 0.000014924 -0.000032408 -0.000003017 42 1 -0.000031819 0.000014714 0.000010326 43 1 0.000076176 0.000060341 0.000050057 44 1 -0.000027462 0.000053665 0.000016342 45 1 0.000073168 -0.000040567 -0.000008370 46 1 -0.000130201 0.000032847 0.000023024 47 1 0.000017889 0.000022638 0.000042620 48 1 -0.000000904 -0.000001616 -0.000020224 49 1 -0.000001398 -0.000005454 0.000015134 50 1 -0.000000456 0.000012881 -0.000003952 51 1 -0.000017032 0.000018825 0.000056215 52 1 0.000021297 -0.000002016 -0.000000497 53 1 0.000007776 -0.000010676 0.000006984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451116 RMS 0.000079756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000411527 RMS 0.000064474 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -1.80D-05 DEPred=-2.30D-05 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 6.80D-02 DXNew= 6.1209D-01 2.0399D-01 Trust test= 7.82D-01 RLast= 6.80D-02 DXMaxT set to 3.64D-01 ITU= 1 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 1 ITU= 0 Eigenvalues --- 0.00126 0.00236 0.00264 0.00298 0.00372 Eigenvalues --- 0.00504 0.00572 0.00726 0.00903 0.01160 Eigenvalues --- 0.01303 0.01553 0.01725 0.01799 0.02081 Eigenvalues --- 0.02456 0.02545 0.02903 0.02935 0.03478 Eigenvalues --- 0.03703 0.03882 0.03915 0.04044 0.04167 Eigenvalues --- 0.04196 0.04314 0.04454 0.04580 0.04685 Eigenvalues --- 0.04811 0.04947 0.05015 0.05056 0.05119 Eigenvalues --- 0.05161 0.05241 0.05322 0.05425 0.05487 Eigenvalues --- 0.05595 0.05608 0.05632 0.05796 0.05871 Eigenvalues --- 0.05958 0.06007 0.06128 0.06225 0.06579 Eigenvalues --- 0.06841 0.07054 0.07209 0.07784 0.07870 Eigenvalues --- 0.08053 0.08253 0.08364 0.08391 0.08460 Eigenvalues --- 0.08739 0.08922 0.09198 0.09401 0.09774 Eigenvalues --- 0.10120 0.10400 0.10777 0.10853 0.10983 Eigenvalues --- 0.11220 0.11299 0.11660 0.12240 0.12403 Eigenvalues --- 0.12804 0.15347 0.15542 0.15787 0.15878 Eigenvalues --- 0.15955 0.15999 0.16007 0.16023 0.16045 Eigenvalues --- 0.16172 0.16331 0.16573 0.17454 0.18206 Eigenvalues --- 0.18367 0.19453 0.20317 0.20367 0.20673 Eigenvalues --- 0.21378 0.21801 0.22473 0.24024 0.24514 Eigenvalues --- 0.24850 0.24967 0.25110 0.25402 0.26200 Eigenvalues --- 0.26544 0.26919 0.27157 0.27504 0.27546 Eigenvalues --- 0.27594 0.27976 0.28665 0.29083 0.29294 Eigenvalues --- 0.29664 0.29985 0.30377 0.31370 0.32746 Eigenvalues --- 0.33389 0.33555 0.33567 0.33823 0.33857 Eigenvalues --- 0.33878 0.33896 0.33971 0.34016 0.34026 Eigenvalues --- 0.34033 0.34071 0.34078 0.34086 0.34107 Eigenvalues --- 0.34160 0.34167 0.34211 0.34244 0.34258 Eigenvalues --- 0.34341 0.34396 0.34409 0.34465 0.34610 Eigenvalues --- 0.34821 0.35014 0.35177 0.35456 0.36652 Eigenvalues --- 0.40154 0.54613 0.86269 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-3.66408973D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86233 0.23025 -0.08624 -0.15763 0.15129 Iteration 1 RMS(Cart)= 0.00422102 RMS(Int)= 0.00001452 Iteration 2 RMS(Cart)= 0.00001185 RMS(Int)= 0.00001294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94685 -0.00008 0.00002 -0.00040 -0.00038 2.94647 R2 2.93208 -0.00006 -0.00002 -0.00072 -0.00075 2.93134 R3 2.06532 0.00001 0.00003 0.00000 0.00003 2.06535 R4 2.06501 -0.00006 -0.00004 -0.00006 -0.00011 2.06491 R5 2.86930 0.00007 0.00009 0.00049 0.00058 2.86988 R6 2.06023 -0.00002 0.00002 -0.00005 -0.00003 2.06019 R7 2.07089 0.00000 -0.00004 0.00004 0.00000 2.07089 R8 2.97273 -0.00008 -0.00014 -0.00001 -0.00015 2.97257 R9 2.96887 0.00011 0.00010 0.00005 0.00014 2.96901 R10 2.07181 -0.00002 -0.00001 0.00007 0.00006 2.07187 R11 2.88885 -0.00007 0.00022 -0.00052 -0.00031 2.88855 R12 2.53129 0.00007 0.00007 0.00012 0.00019 2.53147 R13 2.92737 0.00004 0.00002 0.00005 0.00007 2.92743 R14 2.89816 0.00014 0.00000 0.00032 0.00032 2.89848 R15 2.92608 0.00010 0.00008 0.00007 0.00014 2.92622 R16 2.06592 0.00000 0.00001 -0.00006 -0.00005 2.06586 R17 2.07172 0.00002 -0.00001 0.00004 0.00004 2.07175 R18 2.31682 -0.00003 0.00002 -0.00001 0.00001 2.31683 R19 2.95022 0.00003 -0.00009 0.00021 0.00012 2.95034 R20 2.05321 -0.00002 -0.00002 0.00012 0.00010 2.05331 R21 2.83149 0.00008 0.00008 0.00000 0.00007 2.83156 R22 2.96828 0.00016 0.00007 0.00030 0.00037 2.96865 R23 2.06176 -0.00002 -0.00005 -0.00019 -0.00024 2.06153 R24 2.06484 -0.00003 0.00000 0.00002 0.00002 2.06486 R25 2.97866 -0.00001 0.00010 -0.00010 0.00001 2.97867 R26 2.98651 0.00020 0.00022 0.00019 0.00041 2.98692 R27 2.06695 0.00001 0.00001 0.00005 0.00007 2.06701 R28 2.92952 0.00013 0.00007 0.00040 0.00047 2.92999 R29 2.94788 0.00015 0.00004 0.00029 0.00033 2.94821 R30 2.94712 -0.00004 0.00006 0.00033 0.00038 2.94750 R31 3.51744 0.00031 -0.00002 0.00179 0.00178 3.51922 R32 3.59858 -0.00016 0.00013 -0.00183 -0.00168 3.59690 R33 2.89003 -0.00005 -0.00002 -0.00015 -0.00017 2.88986 R34 2.06627 -0.00002 -0.00008 0.00028 0.00020 2.06648 R35 2.06236 0.00005 0.00001 0.00005 0.00006 2.06243 R36 2.91893 -0.00002 0.00006 -0.00067 -0.00061 2.91831 R37 2.06898 0.00002 0.00000 0.00005 0.00005 2.06903 R38 2.07066 -0.00002 -0.00005 -0.00015 -0.00020 2.07046 R39 2.05089 -0.00012 -0.00006 0.00004 -0.00002 2.05086 R40 2.07056 0.00002 0.00002 0.00001 0.00003 2.07060 R41 2.07099 -0.00002 -0.00002 -0.00001 -0.00003 2.07095 R42 2.05670 -0.00003 -0.00004 0.00014 0.00009 2.05680 R43 2.06239 0.00002 0.00002 0.00005 0.00007 2.06246 R44 3.45383 -0.00014 0.00001 -0.00069 -0.00068 3.45314 R45 2.88649 0.00005 -0.00006 0.00017 0.00010 2.88659 R46 2.06603 -0.00005 0.00004 -0.00014 -0.00011 2.06593 R47 2.06492 0.00003 0.00002 -0.00013 -0.00012 2.06480 R48 3.48920 0.00008 -0.00005 0.00058 0.00054 3.48974 R49 2.06367 0.00005 0.00001 0.00008 0.00009 2.06376 R50 2.06639 -0.00005 0.00003 -0.00012 -0.00009 2.06631 R51 2.06244 0.00002 -0.00001 -0.00001 -0.00002 2.06243 R52 2.07007 0.00000 0.00002 0.00000 0.00001 2.07008 R53 2.06880 -0.00001 -0.00002 0.00002 0.00001 2.06881 R54 2.05553 -0.00002 -0.00001 -0.00011 -0.00013 2.05541 R55 2.07080 -0.00001 -0.00002 0.00000 -0.00003 2.07077 R56 2.07053 -0.00001 0.00002 0.00002 0.00004 2.07056 A1 1.82709 -0.00001 -0.00013 -0.00034 -0.00047 1.82661 A2 1.93802 0.00004 0.00009 0.00010 0.00019 1.93820 A3 1.96911 -0.00002 -0.00002 0.00007 0.00005 1.96917 A4 1.92101 0.00001 0.00012 0.00006 0.00019 1.92120 A5 1.95480 0.00001 -0.00008 0.00021 0.00013 1.95493 A6 1.85537 -0.00002 0.00003 -0.00009 -0.00006 1.85531 A7 1.79768 -0.00002 0.00010 0.00001 0.00011 1.79779 A8 1.97489 -0.00001 0.00004 -0.00018 -0.00014 1.97476 A9 1.93666 -0.00001 -0.00012 -0.00030 -0.00042 1.93624 A10 1.97819 0.00004 0.00012 0.00056 0.00069 1.97888 A11 1.92735 -0.00001 -0.00013 -0.00019 -0.00032 1.92703 A12 1.85110 0.00001 -0.00003 0.00008 0.00005 1.85115 A13 1.78999 0.00000 -0.00033 -0.00048 -0.00081 1.78918 A14 1.98071 0.00008 0.00008 0.00001 0.00009 1.98080 A15 1.92665 -0.00006 0.00000 0.00009 0.00010 1.92675 A16 2.00094 -0.00005 0.00010 0.00000 0.00010 2.00104 A17 1.92727 -0.00002 -0.00001 0.00020 0.00019 1.92746 A18 1.84017 0.00004 0.00014 0.00019 0.00033 1.84050 A19 1.85627 -0.00003 0.00004 0.00018 0.00022 1.85649 A20 2.20333 0.00018 -0.00009 0.00026 0.00018 2.20351 A21 2.16531 -0.00013 0.00008 -0.00003 0.00005 2.16536 A22 1.66530 -0.00003 -0.00001 -0.00043 -0.00045 1.66485 A23 1.92752 -0.00002 -0.00019 0.00033 0.00013 1.92766 A24 1.99895 0.00004 -0.00019 0.00069 0.00050 1.99945 A25 1.96458 0.00002 0.00011 -0.00015 -0.00004 1.96454 A26 2.04116 0.00001 0.00037 -0.00022 0.00015 2.04132 A27 1.86311 -0.00003 -0.00010 -0.00017 -0.00027 1.86284 A28 2.14033 0.00008 0.00010 0.00007 0.00017 2.14050 A29 1.87522 -0.00009 -0.00004 -0.00079 -0.00083 1.87439 A30 1.87539 0.00006 0.00001 0.00048 0.00050 1.87589 A31 1.79546 0.00000 -0.00003 0.00012 0.00009 1.79555 A32 1.89302 -0.00007 0.00001 0.00002 0.00003 1.89305 A33 1.86799 0.00000 -0.00007 0.00004 -0.00003 1.86796 A34 2.06231 -0.00013 -0.00002 -0.00023 -0.00025 2.06206 A35 2.16459 0.00041 0.00026 0.00060 0.00086 2.16545 A36 2.03298 -0.00028 -0.00025 -0.00054 -0.00079 2.03219 A37 2.06379 -0.00014 0.00002 -0.00018 -0.00015 2.06363 A38 2.20571 0.00028 0.00011 -0.00006 0.00005 2.20576 A39 2.00346 -0.00013 -0.00007 0.00034 0.00027 2.00373 A40 1.95391 0.00005 0.00015 -0.00041 -0.00025 1.95366 A41 1.93744 0.00002 -0.00015 0.00015 0.00000 1.93743 A42 1.91491 -0.00012 0.00007 -0.00084 -0.00077 1.91414 A43 1.92988 0.00004 -0.00008 0.00073 0.00065 1.93053 A44 1.86291 0.00000 0.00011 0.00021 0.00032 1.86323 A45 1.86093 0.00001 -0.00010 0.00017 0.00007 1.86100 A46 1.97976 -0.00007 0.00008 -0.00112 -0.00104 1.97872 A47 1.95769 0.00017 0.00014 0.00143 0.00157 1.95927 A48 1.84759 -0.00006 -0.00012 -0.00053 -0.00066 1.84693 A49 1.93805 -0.00003 0.00002 0.00000 0.00001 1.93806 A50 1.85219 0.00001 -0.00009 0.00009 0.00000 1.85219 A51 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-3.06541 D156 -0.94182 0.00000 -0.00046 0.00141 0.00095 -0.94087 D157 1.07102 -0.00003 -0.00058 0.00159 0.00101 1.07203 D158 -0.55002 -0.00001 0.00059 -0.00561 -0.00503 -0.55505 D159 -2.71116 -0.00006 0.00066 -0.00782 -0.00715 -2.71831 D160 1.56393 -0.00002 0.00082 -0.00742 -0.00660 1.55733 D161 -2.67303 0.00000 0.00043 -0.00545 -0.00502 -2.67805 D162 1.44902 -0.00006 0.00050 -0.00765 -0.00715 1.44187 D163 -0.55908 -0.00002 0.00066 -0.00726 -0.00660 -0.56567 D164 1.58064 0.00000 0.00059 -0.00560 -0.00502 1.57562 D165 -0.58050 -0.00005 0.00066 -0.00781 -0.00714 -0.58764 D166 -2.58860 -0.00001 0.00082 -0.00741 -0.00659 -2.59519 D167 -0.89431 0.00007 -0.00040 0.00256 0.00212 -0.89220 D168 -2.99405 0.00005 -0.00051 0.00241 0.00188 -2.99217 D169 1.22572 0.00012 -0.00069 0.00323 0.00252 1.22824 D170 0.71320 -0.00001 0.00140 -0.00695 -0.00553 0.70767 D171 -1.36651 0.00005 0.00127 -0.00549 -0.00421 -1.37072 D172 2.80456 0.00000 0.00131 -0.00597 -0.00463 2.79993 D173 2.77599 -0.00003 0.00155 -0.00648 -0.00494 2.77105 D174 0.69627 0.00004 0.00141 -0.00502 -0.00361 0.69266 D175 -1.41584 -0.00002 0.00146 -0.00550 -0.00403 -1.41987 D176 -1.38845 -0.00004 0.00169 -0.00747 -0.00578 -1.39424 D177 2.81502 0.00002 0.00156 -0.00601 -0.00446 2.81056 D178 0.70290 -0.00003 0.00160 -0.00649 -0.00488 0.69803 D179 -0.19019 0.00002 -0.00178 0.00811 0.00636 -0.18383 D180 1.91502 0.00007 -0.00190 0.00833 0.00646 1.92149 D181 -2.31035 0.00002 -0.00181 0.00760 0.00580 -2.30455 Item Value Threshold Converged? Maximum Force 0.000412 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.024475 0.001800 NO RMS Displacement 0.004217 0.001200 NO Predicted change in Energy=-8.085028D-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 3.383966 -0.304947 1.773245 2 6 0 2.507794 -1.485401 1.253665 3 6 0 3.684515 0.545802 0.511457 4 6 0 2.430738 -1.222189 -0.240040 5 6 0 3.743053 -0.539727 -0.625463 6 6 0 2.640865 1.694603 0.267518 7 6 0 1.289298 1.456717 -0.449768 8 8 0 1.213554 1.723341 -1.644039 9 6 0 1.314703 -1.174383 -0.979434 10 1 0 1.398949 -0.866608 -2.018089 11 6 0 -0.090092 -1.319200 -0.478655 12 6 0 -0.850222 0.055434 -0.457487 13 6 0 -0.059957 1.195499 0.291033 14 6 0 -2.319861 -0.081742 0.107913 15 6 0 -2.410905 0.282778 1.621736 16 6 0 -1.095049 0.027284 2.357840 17 6 0 0.059375 0.892556 1.806946 18 6 0 -0.759366 2.577764 0.106200 19 1 0 -0.923310 0.371905 -1.501967 20 16 0 -3.469120 0.986966 -0.894685 21 6 0 -4.970625 0.086995 -0.370616 22 6 0 -4.726799 -1.402413 -0.606243 23 16 0 -2.999859 -1.844346 -0.123920 24 6 0 4.972284 -1.462059 -0.430274 25 6 0 3.839491 0.029808 -2.046341 26 1 0 4.316662 -0.670885 2.209906 27 1 0 2.888885 0.279326 2.552679 28 1 0 1.530852 -1.538008 1.734673 29 1 0 2.993459 -2.448465 1.447478 30 1 0 4.653911 1.048155 0.611361 31 1 0 3.123002 2.445476 -0.364016 32 1 0 2.441444 2.169333 1.235397 33 1 0 -0.107462 -1.782876 0.508663 34 1 0 -0.651582 -1.979422 -1.144071 35 1 0 -2.676444 1.338356 1.726877 36 1 0 -3.218675 -0.285879 2.085705 37 1 0 -1.229910 0.233611 3.424616 38 1 0 -0.846325 -1.037478 2.288244 39 1 0 0.999401 0.398461 2.030628 40 1 0 0.085162 1.845275 2.347544 41 1 0 -0.107510 3.372375 0.486562 42 1 0 -1.698438 2.642745 0.652607 43 1 0 -0.950233 2.775011 -0.950127 44 1 0 -5.809321 0.451562 -0.969661 45 1 0 -5.177666 0.296068 0.681664 46 1 0 -4.854363 -1.648086 -1.662672 47 1 0 -5.415348 -2.011072 -0.013749 48 1 0 4.998995 -1.970685 0.534980 49 1 0 5.896183 -0.881141 -0.524788 50 1 0 4.979907 -2.232796 -1.207717 51 1 0 3.054531 0.745797 -2.279223 52 1 0 3.796681 -0.781223 -2.781996 53 1 0 4.804561 0.533463 -2.170914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4993070 0.1475299 0.1418479 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 2528.7168577221 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 = 2528.6355427922 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000917 -0.000063 -0.000045 Ang= 0.11 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= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 2921. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 2381 1436. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2921. Iteration 1 A^-1*A deviation from orthogonality is 1.60D-15 for 2009 1570. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87175113 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000104633 -0.000115187 -0.000034078 2 6 -0.000149455 0.000069230 0.000022567 3 6 -0.000055832 0.000119369 0.000007188 4 6 0.000042775 -0.000157652 -0.000051223 5 6 0.000046445 -0.000065138 0.000034449 6 6 -0.000003843 -0.000044210 0.000034452 7 6 0.000026558 -0.000013817 -0.000029154 8 8 0.000029380 0.000008691 0.000049959 9 6 -0.000056297 0.000080379 0.000057823 10 1 -0.000014891 -0.000003896 -0.000063965 11 6 0.000007917 -0.000093954 -0.000074882 12 6 0.000080005 -0.000146609 -0.000035523 13 6 -0.000088799 -0.000007916 0.000053082 14 6 -0.000274521 0.000041794 -0.000198019 15 6 0.000081560 -0.000000005 -0.000011055 16 6 0.000016143 0.000008305 0.000034005 17 6 0.000014304 -0.000004524 -0.000066386 18 6 0.000073533 0.000006449 0.000072815 19 1 0.000033215 0.000032948 -0.000008409 20 16 0.000224457 -0.000114439 0.000126572 21 6 -0.000068468 0.000159075 0.000033951 22 6 -0.000040833 -0.000121899 -0.000000515 23 16 -0.000029061 0.000297284 0.000103743 24 6 -0.000026270 0.000033644 -0.000005679 25 6 -0.000019130 0.000046596 0.000044556 26 1 0.000017453 -0.000018295 0.000003067 27 1 0.000041796 -0.000004090 -0.000059268 28 1 -0.000017531 -0.000021117 0.000072688 29 1 -0.000031196 -0.000019669 -0.000027462 30 1 0.000005202 -0.000030302 -0.000010028 31 1 0.000038453 -0.000039254 0.000007368 32 1 0.000005303 -0.000000242 0.000002687 33 1 -0.000020816 0.000003935 -0.000020024 34 1 -0.000023320 -0.000026376 0.000022359 35 1 -0.000057641 -0.000007955 -0.000045828 36 1 -0.000001013 -0.000051927 -0.000004903 37 1 -0.000019320 -0.000004663 -0.000024049 38 1 -0.000025042 -0.000022000 -0.000031806 39 1 0.000004634 0.000131859 0.000003616 40 1 -0.000003733 0.000024591 -0.000008327 41 1 0.000015183 -0.000009381 0.000006188 42 1 -0.000026964 0.000031393 0.000023796 43 1 0.000021577 0.000037298 -0.000003370 44 1 0.000012849 0.000037155 0.000041394 45 1 0.000066762 -0.000036969 -0.000065641 46 1 -0.000041464 0.000009842 -0.000002619 47 1 0.000028204 0.000032373 0.000028136 48 1 -0.000034219 -0.000009889 0.000006323 49 1 0.000000015 0.000001815 0.000008034 50 1 0.000019396 -0.000002750 -0.000005006 51 1 0.000053467 0.000003375 0.000002644 52 1 0.000012114 -0.000006580 -0.000002214 53 1 0.000006327 -0.000016694 -0.000014030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297284 RMS 0.000063499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257035 RMS 0.000050430 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -3.33D-06 DEPred=-8.09D-06 R= 4.12D-01 Trust test= 4.12D-01 RLast= 4.66D-02 DXMaxT set to 3.64D-01 ITU= 0 1 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 -1 ITU= 1 0 Eigenvalues --- 0.00114 0.00236 0.00266 0.00292 0.00308 Eigenvalues --- 0.00569 0.00579 0.00738 0.00925 0.01169 Eigenvalues --- 0.01313 0.01583 0.01788 0.01791 0.02098 Eigenvalues --- 0.02446 0.02551 0.02907 0.02952 0.03510 Eigenvalues --- 0.03700 0.03888 0.03933 0.04039 0.04172 Eigenvalues --- 0.04202 0.04320 0.04499 0.04563 0.04706 Eigenvalues --- 0.04809 0.04962 0.05043 0.05134 0.05148 Eigenvalues --- 0.05178 0.05247 0.05348 0.05459 0.05507 Eigenvalues --- 0.05602 0.05633 0.05643 0.05829 0.05872 Eigenvalues --- 0.05961 0.06072 0.06189 0.06347 0.06597 Eigenvalues --- 0.06839 0.07051 0.07220 0.07789 0.07932 Eigenvalues --- 0.08111 0.08265 0.08363 0.08374 0.08476 Eigenvalues --- 0.08751 0.09062 0.09186 0.09625 0.09792 Eigenvalues --- 0.10187 0.10396 0.10836 0.10862 0.11028 Eigenvalues --- 0.11190 0.11369 0.11674 0.12236 0.12370 Eigenvalues --- 0.12740 0.15398 0.15574 0.15777 0.15846 Eigenvalues --- 0.15963 0.16000 0.16007 0.16021 0.16044 Eigenvalues --- 0.16202 0.16347 0.16568 0.17381 0.18188 Eigenvalues --- 0.18611 0.19473 0.20155 0.20487 0.21017 Eigenvalues --- 0.21489 0.21872 0.22520 0.23993 0.24611 Eigenvalues --- 0.24786 0.25071 0.25122 0.25974 0.26382 Eigenvalues --- 0.26517 0.26949 0.27387 0.27538 0.27570 Eigenvalues --- 0.27860 0.28532 0.28790 0.29204 0.29366 Eigenvalues --- 0.29901 0.30130 0.31105 0.31609 0.32914 Eigenvalues --- 0.33437 0.33565 0.33576 0.33825 0.33859 Eigenvalues --- 0.33884 0.33897 0.33977 0.34021 0.34029 Eigenvalues --- 0.34032 0.34076 0.34081 0.34107 0.34129 Eigenvalues --- 0.34162 0.34205 0.34222 0.34256 0.34302 Eigenvalues --- 0.34357 0.34410 0.34430 0.34630 0.34632 Eigenvalues --- 0.34866 0.35023 0.35458 0.35758 0.36672 Eigenvalues --- 0.40139 0.54959 0.86309 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.99524479D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.77886 0.27162 -0.03895 -0.00614 -0.00538 Iteration 1 RMS(Cart)= 0.00290227 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000360 RMS(Int)= 0.00000377 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94647 0.00006 0.00006 -0.00014 -0.00007 2.94639 R2 2.93134 0.00006 0.00012 -0.00013 0.00000 2.93133 R3 2.06535 -0.00003 0.00000 -0.00001 -0.00001 2.06533 R4 2.06491 0.00007 0.00003 0.00005 0.00008 2.06498 R5 2.86988 -0.00005 -0.00012 0.00014 0.00003 2.86991 R6 2.06019 -0.00004 0.00001 -0.00008 -0.00007 2.06012 R7 2.07089 0.00003 0.00000 0.00002 0.00002 2.07091 R8 2.97257 0.00005 0.00002 -0.00008 -0.00007 2.97251 R9 2.96901 0.00004 -0.00009 0.00000 -0.00009 2.96892 R10 2.07187 -0.00003 0.00000 -0.00003 -0.00003 2.07184 R11 2.88855 0.00006 0.00005 -0.00014 -0.00009 2.88846 R12 2.53147 -0.00015 -0.00003 -0.00014 -0.00016 2.53131 R13 2.92743 0.00005 -0.00003 0.00022 0.00019 2.92762 R14 2.89848 0.00002 -0.00008 0.00022 0.00013 2.89861 R15 2.92622 -0.00013 -0.00004 -0.00022 -0.00025 2.92597 R16 2.06586 0.00001 0.00001 0.00000 0.00001 2.06587 R17 2.07175 0.00000 -0.00001 0.00001 0.00000 2.07175 R18 2.31683 0.00004 -0.00001 0.00003 0.00002 2.31685 R19 2.95034 -0.00010 -0.00006 -0.00021 -0.00027 2.95007 R20 2.05331 -0.00006 0.00000 -0.00005 -0.00005 2.05326 R21 2.83156 -0.00002 -0.00003 0.00006 0.00003 2.83159 R22 2.96865 0.00000 -0.00009 0.00022 0.00012 2.96878 R23 2.06153 0.00003 0.00002 -0.00004 -0.00003 2.06150 R24 2.06486 0.00004 0.00002 0.00010 0.00012 2.06498 R25 2.97867 0.00001 0.00004 0.00017 0.00020 2.97887 R26 2.98692 -0.00026 -0.00016 -0.00049 -0.00065 2.98628 R27 2.06701 -0.00002 0.00000 -0.00002 -0.00002 2.06699 R28 2.92999 0.00016 -0.00009 0.00060 0.00051 2.93050 R29 2.94821 0.00008 -0.00010 0.00043 0.00033 2.94854 R30 2.94750 0.00001 0.00001 0.00003 0.00004 2.94754 R31 3.51922 0.00015 -0.00040 0.00157 0.00117 3.52040 R32 3.59690 -0.00018 0.00023 -0.00154 -0.00131 3.59559 R33 2.88986 0.00003 0.00003 -0.00002 0.00002 2.88988 R34 2.06648 -0.00006 -0.00001 -0.00003 -0.00004 2.06643 R35 2.06243 0.00003 -0.00003 0.00013 0.00010 2.06252 R36 2.91831 0.00009 0.00007 -0.00019 -0.00012 2.91819 R37 2.06903 0.00001 -0.00001 0.00005 0.00004 2.06907 R38 2.07046 0.00002 0.00002 0.00000 0.00002 2.07047 R39 2.05086 0.00010 0.00003 0.00021 0.00024 2.05110 R40 2.07060 0.00001 -0.00001 0.00004 0.00003 2.07063 R41 2.07095 0.00000 0.00001 -0.00003 -0.00002 2.07094 R42 2.05680 -0.00005 -0.00001 -0.00005 -0.00006 2.05674 R43 2.06246 -0.00002 -0.00001 0.00003 0.00002 2.06248 R44 3.45314 -0.00007 0.00013 -0.00065 -0.00052 3.45263 R45 2.88659 0.00009 0.00002 0.00031 0.00033 2.88692 R46 2.06593 -0.00001 0.00003 -0.00009 -0.00006 2.06587 R47 2.06480 0.00007 -0.00001 0.00014 0.00013 2.06493 R48 3.48974 0.00004 0.00002 0.00029 0.00030 3.49004 R49 2.06376 0.00001 -0.00003 0.00009 0.00006 2.06382 R50 2.06631 -0.00004 0.00002 -0.00015 -0.00012 2.06618 R51 2.06243 0.00000 0.00000 -0.00002 -0.00002 2.06241 R52 2.07008 0.00000 0.00000 0.00002 0.00003 2.07011 R53 2.06881 -0.00002 0.00000 -0.00005 -0.00006 2.06875 R54 2.05541 0.00004 0.00002 0.00008 0.00010 2.05551 R55 2.07077 0.00000 0.00001 -0.00006 -0.00005 2.07072 R56 2.07056 -0.00002 0.00000 -0.00001 -0.00002 2.07055 A1 1.82661 0.00001 0.00011 0.00001 0.00012 1.82674 A2 1.93820 -0.00004 -0.00003 -0.00006 -0.00010 1.93811 A3 1.96917 0.00003 -0.00003 0.00012 0.00009 1.96926 A4 1.92120 -0.00002 -0.00006 -0.00029 -0.00034 1.92085 A5 1.95493 0.00002 -0.00003 0.00037 0.00035 1.95527 A6 1.85531 0.00000 0.00003 -0.00016 -0.00013 1.85519 A7 1.79779 0.00001 -0.00001 0.00007 0.00006 1.79785 A8 1.97476 0.00001 0.00002 -0.00029 -0.00027 1.97449 A9 1.93624 0.00003 0.00009 0.00035 0.00044 1.93668 A10 1.97888 -0.00006 -0.00013 -0.00049 -0.00062 1.97826 A11 1.92703 0.00002 0.00006 0.00033 0.00039 1.92742 A12 1.85115 -0.00001 -0.00002 0.00005 0.00003 1.85118 A13 1.78918 0.00000 0.00021 0.00019 0.00040 1.78958 A14 1.98080 -0.00002 -0.00006 -0.00011 -0.00017 1.98063 A15 1.92675 0.00003 -0.00001 0.00018 0.00016 1.92691 A16 2.00104 0.00001 -0.00003 -0.00054 -0.00057 2.00047 A17 1.92746 0.00001 -0.00005 0.00021 0.00016 1.92762 A18 1.84050 -0.00002 -0.00007 0.00010 0.00003 1.84053 A19 1.85649 0.00001 -0.00002 0.00022 0.00020 1.85669 A20 2.20351 -0.00011 -0.00011 -0.00045 -0.00056 2.20295 A21 2.16536 0.00010 0.00001 0.00025 0.00027 2.16563 A22 1.66485 0.00001 0.00013 0.00013 0.00026 1.66511 A23 1.92766 0.00004 -0.00003 0.00037 0.00034 1.92799 A24 1.99945 -0.00005 -0.00013 -0.00045 -0.00058 1.99886 A25 1.96454 -0.00005 0.00006 -0.00018 -0.00012 1.96442 A26 2.04132 0.00005 -0.00007 0.00024 0.00017 2.04148 A27 1.86284 0.00001 0.00005 -0.00008 -0.00003 1.86281 A28 2.14050 -0.00004 -0.00006 -0.00019 -0.00025 2.14025 A29 1.87439 0.00007 0.00016 0.00011 0.00027 1.87466 A30 1.87589 0.00000 -0.00012 0.00009 -0.00003 1.87585 A31 1.79555 -0.00001 0.00005 0.00015 0.00021 1.79575 A32 1.89305 0.00000 -0.00002 -0.00010 -0.00012 1.89293 A33 1.86796 -0.00001 0.00003 -0.00006 -0.00004 1.86792 A34 2.06206 0.00008 0.00013 0.00004 0.00017 2.06223 A35 2.16545 -0.00022 -0.00026 0.00004 -0.00022 2.16523 A36 2.03219 0.00014 0.00019 -0.00013 0.00005 2.03224 A37 2.06363 0.00009 0.00006 0.00024 0.00030 2.06394 A38 2.20576 -0.00014 -0.00012 -0.00055 -0.00067 2.20509 A39 2.00373 0.00005 0.00000 0.00034 0.00035 2.00408 A40 1.95366 -0.00009 0.00004 0.00028 0.00032 1.95398 A41 1.93743 0.00002 -0.00005 -0.00016 -0.00021 1.93722 A42 1.91414 0.00002 0.00020 -0.00048 -0.00028 1.91386 A43 1.93053 0.00003 -0.00013 0.00022 0.00010 1.93062 A44 1.86323 0.00004 -0.00005 0.00016 0.00011 1.86333 A45 1.86100 -0.00001 -0.00001 -0.00004 -0.00004 1.86096 A46 1.97872 0.00010 0.00021 0.00056 0.00077 1.97949 A47 1.95927 -0.00018 -0.00039 -0.00062 -0.00101 1.95826 A48 1.84693 0.00001 0.00013 -0.00027 -0.00014 1.84678 A49 1.93806 0.00006 0.00000 0.00053 0.00054 1.93860 A50 1.85219 -0.00005 0.00011 -0.00042 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-0.94087 0.00000 -0.00016 0.00036 0.00020 -0.94067 D157 1.07203 -0.00004 -0.00014 0.00018 0.00004 1.07207 D158 -0.55505 0.00001 0.00092 -0.00408 -0.00316 -0.55821 D159 -2.71831 0.00001 0.00122 -0.00555 -0.00433 -2.72265 D160 1.55733 0.00003 0.00113 -0.00482 -0.00369 1.55363 D161 -2.67805 -0.00002 0.00090 -0.00406 -0.00316 -2.68121 D162 1.44187 -0.00002 0.00120 -0.00553 -0.00434 1.43753 D163 -0.56567 0.00000 0.00110 -0.00480 -0.00370 -0.56937 D164 1.57562 -0.00001 0.00089 -0.00403 -0.00314 1.57248 D165 -0.58764 -0.00001 0.00119 -0.00551 -0.00431 -0.59196 D166 -2.59519 0.00000 0.00110 -0.00477 -0.00367 -2.59886 D167 -0.89220 0.00001 -0.00060 0.00228 0.00169 -0.89050 D168 -2.99217 0.00001 -0.00068 0.00231 0.00164 -2.99054 D169 1.22824 0.00007 -0.00080 0.00316 0.00237 1.23061 D170 0.70767 0.00005 0.00009 -0.00255 -0.00247 0.70520 D171 -1.37072 0.00005 0.00001 -0.00182 -0.00181 -1.37253 D172 2.79993 0.00004 0.00018 -0.00201 -0.00184 2.79809 D173 2.77105 -0.00001 0.00021 -0.00252 -0.00231 2.76874 D174 0.69266 -0.00001 0.00013 -0.00178 -0.00165 0.69101 D175 -1.41987 -0.00002 0.00030 -0.00198 -0.00168 -1.42155 D176 -1.39424 -0.00001 0.00027 -0.00336 -0.00309 -1.39733 D177 2.81056 -0.00001 0.00019 -0.00263 -0.00243 2.80813 D178 0.69803 -0.00003 0.00036 -0.00282 -0.00246 0.69556 D179 -0.18383 0.00002 0.00041 0.00230 0.00271 -0.18112 D180 1.92149 0.00005 0.00027 0.00262 0.00288 1.92437 D181 -2.30455 0.00004 0.00036 0.00217 0.00252 -2.30203 Item Value Threshold Converged? Maximum Force 0.000257 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.011385 0.001800 NO RMS Displacement 0.002902 0.001200 NO Predicted change in Energy=-3.373050D-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 3.378574 -0.305287 1.774484 2 6 0 2.502847 -1.485333 1.253348 3 6 0 3.683080 0.544650 0.513100 4 6 0 2.428877 -1.222387 -0.240574 5 6 0 3.742209 -0.540774 -0.623841 6 6 0 2.641325 1.694557 0.266593 7 6 0 1.289911 1.457062 -0.450819 8 8 0 1.214292 1.723366 -1.645179 9 6 0 1.313968 -1.174038 -0.981472 10 1 0 1.399466 -0.866226 -2.019984 11 6 0 -0.091264 -1.318277 -0.481707 12 6 0 -0.850430 0.056929 -0.458368 13 6 0 -0.059298 1.196614 0.290037 14 6 0 -2.319193 -0.081389 0.108073 15 6 0 -2.409722 0.281361 1.622374 16 6 0 -1.092843 0.027059 2.357083 17 6 0 0.059503 0.895232 1.806579 18 6 0 -0.757316 2.579585 0.103759 19 1 0 -0.924435 0.374293 -1.502501 20 16 0 -3.470487 0.987943 -0.892676 21 6 0 -4.970031 0.084998 -0.369055 22 6 0 -4.724684 -1.404393 -0.604335 23 16 0 -2.995949 -1.844207 -0.125909 24 6 0 4.970393 -1.464441 -0.427590 25 6 0 3.841204 0.029693 -2.044244 26 1 0 4.310017 -0.671765 2.213342 27 1 0 2.882239 0.279542 2.552760 28 1 0 1.524687 -1.536598 1.731933 29 1 0 2.986922 -2.448896 1.448713 30 1 0 4.652853 1.045863 0.614875 31 1 0 3.124763 2.443861 -0.365820 32 1 0 2.441904 2.171073 1.233593 33 1 0 -0.109433 -1.783856 0.504685 34 1 0 -0.652814 -1.976947 -1.148711 35 1 0 -2.677023 1.336313 1.729083 36 1 0 -3.216260 -0.289245 2.086214 37 1 0 -1.227179 0.231535 3.424301 38 1 0 -0.842468 -1.037212 2.285788 39 1 0 1.001091 0.404869 2.032501 40 1 0 0.081381 1.848619 2.346208 41 1 0 -0.105942 3.373606 0.486150 42 1 0 -1.697712 2.644784 0.647792 43 1 0 -0.945166 2.777767 -0.952945 44 1 0 -5.809185 0.448188 -0.968236 45 1 0 -5.177965 0.294090 0.683118 46 1 0 -4.853639 -1.651285 -1.660342 47 1 0 -5.411488 -2.013355 -0.010248 48 1 0 4.995408 -1.973806 0.537309 49 1 0 5.895036 -0.884454 -0.520686 50 1 0 4.978074 -2.234655 -1.205509 51 1 0 3.057558 0.747090 -2.277469 52 1 0 3.798197 -0.780603 -2.780657 53 1 0 4.807111 0.532166 -2.167027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991601 0.1476330 0.1419203 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 2528.9524756537 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 = 2528.8711544698 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 0.000061 0.000028 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= 26178348. Iteration 1 A*A^-1 deviation from unit magnitude is 8.66D-15 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 1.72D-15 for 2148 1112. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 1.42D-15 for 1976 360. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87175281 A.U. after 8 cycles NFock= 8 Conv=0.40D-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 -0.000036162 0.000013212 0.000019281 2 6 -0.000102269 0.000042617 0.000033869 3 6 -0.000008092 0.000028499 -0.000041955 4 6 0.000052605 -0.000058157 -0.000040723 5 6 0.000009602 0.000001873 0.000060632 6 6 0.000004507 -0.000005875 0.000046875 7 6 -0.000027414 0.000004378 -0.000044731 8 8 -0.000000482 0.000048390 0.000073721 9 6 -0.000022648 0.000037829 0.000025906 10 1 -0.000012437 -0.000007156 -0.000049672 11 6 -0.000057337 -0.000003512 0.000064331 12 6 0.000082104 -0.000062963 0.000009203 13 6 -0.000046348 0.000006615 0.000106522 14 6 -0.000141431 0.000010856 -0.000109570 15 6 0.000057246 0.000005986 0.000020153 16 6 0.000004793 0.000016047 0.000021952 17 6 0.000009927 -0.000042180 -0.000054901 18 6 0.000050191 -0.000059834 -0.000044424 19 1 0.000029728 0.000039039 -0.000008704 20 16 0.000013557 0.000028630 0.000089022 21 6 -0.000030946 0.000043566 -0.000071456 22 6 -0.000043300 -0.000053843 0.000068108 23 16 0.000069083 0.000010199 -0.000026499 24 6 0.000030642 0.000008906 -0.000006371 25 6 0.000005953 0.000037360 0.000008660 26 1 -0.000001085 -0.000005846 -0.000011229 27 1 0.000000887 0.000032135 -0.000006564 28 1 -0.000020423 0.000009573 0.000035443 29 1 -0.000013480 0.000007645 -0.000004596 30 1 0.000001257 -0.000024715 -0.000009516 31 1 0.000031618 -0.000029908 0.000003276 32 1 0.000016902 0.000004274 0.000000218 33 1 -0.000009997 0.000002221 -0.000022063 34 1 0.000035971 0.000037490 0.000023477 35 1 0.000001243 0.000029295 0.000029732 36 1 0.000003601 -0.000035425 0.000015047 37 1 -0.000010458 -0.000001445 -0.000011459 38 1 -0.000015873 -0.000010398 -0.000019142 39 1 0.000035479 -0.000028400 0.000020942 40 1 -0.000004195 0.000007186 -0.000021857 41 1 0.000013128 0.000003946 -0.000009922 42 1 -0.000000308 -0.000018809 -0.000061133 43 1 -0.000032024 -0.000011551 -0.000051164 44 1 0.000023083 0.000003162 0.000041165 45 1 0.000010054 -0.000030682 -0.000047706 46 1 0.000022971 -0.000003108 -0.000013916 47 1 0.000024222 0.000023108 -0.000002753 48 1 -0.000011794 -0.000007611 -0.000032433 49 1 0.000004322 -0.000005329 -0.000003440 50 1 -0.000001511 -0.000005235 0.000003584 51 1 0.000007309 -0.000006688 0.000003687 52 1 0.000001449 -0.000009558 0.000003617 53 1 -0.000003423 -0.000015806 -0.000000524 ------------------------------------------------------------------- Cartesian Forces: Max 0.000141431 RMS 0.000035513 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000127098 RMS 0.000032341 Search for a local minimum. Step number 23 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 16 17 18 19 20 21 22 23 DE= -1.68D-06 DEPred=-3.37D-06 R= 4.98D-01 Trust test= 4.98D-01 RLast= 2.53D-02 DXMaxT set to 3.64D-01 ITU= 0 0 1 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 0 ITU= -1 1 0 Eigenvalues --- 0.00108 0.00236 0.00265 0.00300 0.00346 Eigenvalues --- 0.00571 0.00596 0.00744 0.00924 0.01162 Eigenvalues --- 0.01313 0.01545 0.01773 0.01870 0.02090 Eigenvalues --- 0.02432 0.02564 0.02910 0.02950 0.03514 Eigenvalues --- 0.03708 0.03888 0.03967 0.04056 0.04173 Eigenvalues --- 0.04197 0.04297 0.04487 0.04545 0.04763 Eigenvalues --- 0.04809 0.04957 0.05039 0.05136 0.05160 Eigenvalues --- 0.05211 0.05254 0.05344 0.05459 0.05520 Eigenvalues --- 0.05605 0.05632 0.05658 0.05834 0.05920 Eigenvalues --- 0.06013 0.06097 0.06204 0.06580 0.06639 Eigenvalues --- 0.06878 0.07055 0.07230 0.07799 0.07987 Eigenvalues --- 0.08112 0.08247 0.08345 0.08393 0.08474 Eigenvalues --- 0.08743 0.09072 0.09204 0.09600 0.09859 Eigenvalues --- 0.10181 0.10382 0.10833 0.10882 0.11028 Eigenvalues --- 0.11258 0.11365 0.11814 0.12324 0.12633 Eigenvalues --- 0.12696 0.15420 0.15575 0.15766 0.15940 Eigenvalues --- 0.15957 0.15999 0.16018 0.16023 0.16102 Eigenvalues --- 0.16200 0.16406 0.16601 0.17277 0.18197 Eigenvalues --- 0.18605 0.19360 0.20093 0.20520 0.21140 Eigenvalues --- 0.21542 0.21916 0.23177 0.23982 0.24563 Eigenvalues --- 0.24939 0.25068 0.25316 0.26189 0.26386 Eigenvalues --- 0.26498 0.26960 0.27505 0.27549 0.27679 Eigenvalues --- 0.28092 0.28619 0.28764 0.29220 0.29361 Eigenvalues --- 0.29934 0.30159 0.31304 0.31800 0.32989 Eigenvalues --- 0.33471 0.33569 0.33728 0.33826 0.33861 Eigenvalues --- 0.33884 0.33897 0.33987 0.34021 0.34030 Eigenvalues --- 0.34035 0.34077 0.34085 0.34110 0.34134 Eigenvalues --- 0.34177 0.34206 0.34243 0.34297 0.34352 Eigenvalues --- 0.34374 0.34407 0.34450 0.34551 0.34853 Eigenvalues --- 0.34924 0.35031 0.35483 0.35525 0.36765 Eigenvalues --- 0.42331 0.55108 0.86336 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-7.65960664D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69267 0.27248 0.02160 -0.03015 0.04341 Iteration 1 RMS(Cart)= 0.00132275 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000103 RMS(Int)= 0.00000253 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94639 0.00002 0.00003 0.00007 0.00011 2.94650 R2 2.93133 0.00000 0.00007 0.00002 0.00009 2.93143 R3 2.06533 0.00000 -0.00001 0.00001 0.00000 2.06533 R4 2.06498 0.00001 -0.00001 0.00006 0.00004 2.06503 R5 2.86991 -0.00001 -0.00004 -0.00009 -0.00013 2.86978 R6 2.06012 -0.00004 0.00002 -0.00005 -0.00003 2.06009 R7 2.07091 0.00001 0.00000 0.00003 0.00003 2.07094 R8 2.97251 0.00001 0.00004 -0.00005 -0.00002 2.97249 R9 2.96892 0.00009 0.00004 0.00010 0.00015 2.96906 R10 2.07184 -0.00003 -0.00001 -0.00004 -0.00005 2.07179 R11 2.88846 0.00000 0.00003 0.00005 0.00009 2.88855 R12 2.53131 0.00000 0.00000 -0.00006 -0.00006 2.53125 R13 2.92762 -0.00002 -0.00003 0.00003 -0.00001 2.92761 R14 2.89861 0.00001 -0.00001 -0.00002 -0.00003 2.89858 R15 2.92597 0.00001 0.00005 -0.00008 -0.00003 2.92593 R16 2.06587 0.00001 0.00001 0.00001 0.00001 2.06589 R17 2.07175 0.00001 0.00000 0.00002 0.00002 2.07178 R18 2.31685 0.00005 0.00000 0.00000 0.00000 2.31685 R19 2.95007 0.00011 0.00012 -0.00015 -0.00003 2.95005 R20 2.05326 -0.00005 0.00000 -0.00010 -0.00010 2.05316 R21 2.83159 0.00001 0.00000 0.00001 0.00002 2.83161 R22 2.96878 0.00010 -0.00004 0.00017 0.00013 2.96890 R23 2.06150 0.00003 0.00006 0.00000 0.00006 2.06156 R24 2.06498 -0.00005 -0.00005 -0.00006 -0.00011 2.06487 R25 2.97887 -0.00006 -0.00006 -0.00004 -0.00010 2.97877 R26 2.98628 0.00000 0.00023 -0.00007 0.00017 2.98644 R27 2.06699 -0.00002 0.00000 -0.00006 -0.00006 2.06693 R28 2.93050 0.00002 -0.00022 0.00035 0.00013 2.93064 R29 2.94854 0.00002 -0.00007 0.00010 0.00004 2.94858 R30 2.94754 -0.00003 -0.00009 0.00012 0.00002 2.94756 R31 3.52040 0.00001 -0.00036 0.00056 0.00020 3.52060 R32 3.59559 -0.00004 0.00062 -0.00072 -0.00010 3.59549 R33 2.88988 0.00000 0.00001 0.00006 0.00007 2.88995 R34 2.06643 0.00001 0.00000 -0.00006 -0.00006 2.06638 R35 2.06252 0.00001 -0.00002 0.00003 0.00001 2.06254 R36 2.91819 -0.00002 0.00009 -0.00004 0.00005 2.91824 R37 2.06907 0.00001 -0.00001 0.00003 0.00002 2.06908 R38 2.07047 0.00001 0.00003 -0.00001 0.00002 2.07049 R39 2.05110 -0.00005 -0.00008 0.00013 0.00004 2.05115 R40 2.07063 0.00000 -0.00001 0.00002 0.00001 2.07064 R41 2.07094 0.00001 0.00001 -0.00001 0.00000 2.07094 R42 2.05674 0.00005 0.00001 0.00002 0.00002 2.05676 R43 2.06248 -0.00003 -0.00002 -0.00003 -0.00005 2.06242 R44 3.45263 0.00003 0.00019 -0.00012 0.00007 3.45270 R45 2.88692 -0.00001 -0.00012 0.00005 -0.00008 2.88684 R46 2.06587 0.00002 0.00001 0.00005 0.00006 2.06592 R47 2.06493 0.00004 0.00000 0.00010 0.00010 2.06503 R48 3.49004 0.00002 -0.00023 0.00030 0.00007 3.49011 R49 2.06382 -0.00002 0.00000 -0.00004 -0.00005 2.06377 R50 2.06618 -0.00001 0.00002 -0.00005 -0.00002 2.06616 R51 2.06241 0.00003 0.00001 0.00006 0.00006 2.06247 R52 2.07011 -0.00001 -0.00001 0.00002 0.00000 2.07011 R53 2.06875 0.00000 0.00002 -0.00003 -0.00001 2.06874 R54 2.05551 0.00001 -0.00002 0.00002 0.00001 2.05552 R55 2.07072 0.00001 0.00001 0.00001 0.00002 2.07074 R56 2.07055 -0.00002 0.00000 -0.00004 -0.00004 2.07051 A1 1.82674 -0.00001 -0.00005 0.00008 0.00003 1.82676 A2 1.93811 0.00000 0.00000 -0.00006 -0.00006 1.93804 A3 1.96926 0.00001 0.00001 0.00012 0.00014 1.96939 A4 1.92085 0.00001 0.00005 -0.00013 -0.00008 1.92077 A5 1.95527 0.00000 -0.00005 0.00012 0.00007 1.95535 A6 1.85519 -0.00001 0.00003 -0.00013 -0.00010 1.85509 A7 1.79785 0.00002 -0.00004 -0.00007 -0.00010 1.79775 A8 1.97449 -0.00001 0.00008 -0.00002 0.00006 1.97455 A9 1.93668 0.00001 -0.00009 0.00023 0.00014 1.93683 A10 1.97826 -0.00002 0.00008 -0.00036 -0.00028 1.97797 A11 1.92742 0.00000 -0.00004 0.00021 0.00017 1.92760 A12 1.85118 0.00000 0.00000 0.00002 0.00002 1.85121 A13 1.78958 -0.00003 -0.00005 -0.00007 -0.00012 1.78946 A14 1.98063 0.00008 0.00003 0.00024 0.00027 1.98090 A15 1.92691 -0.00002 -0.00006 0.00001 -0.00005 1.92686 A16 2.00047 -0.00003 0.00018 -0.00004 0.00014 2.00061 A17 1.92762 0.00001 -0.00007 -0.00003 -0.00010 1.92752 A18 1.84053 -0.00001 -0.00004 -0.00010 -0.00014 1.84040 A19 1.85669 -0.00004 -0.00007 -0.00012 -0.00018 1.85651 A20 2.20295 0.00010 0.00020 -0.00010 0.00010 2.20305 A21 2.16563 -0.00005 -0.00007 0.00026 0.00019 2.16582 A22 1.66511 0.00002 -0.00013 0.00003 -0.00010 1.66502 A23 1.92799 -0.00002 -0.00004 -0.00024 -0.00028 1.92772 A24 1.99886 -0.00001 0.00014 0.00002 0.00016 1.99902 A25 1.96442 -0.00003 -0.00005 -0.00008 -0.00013 1.96429 A26 2.04148 0.00000 0.00002 0.00020 0.00022 2.04170 A27 1.86281 0.00003 0.00004 0.00004 0.00007 1.86288 A28 2.14025 0.00001 0.00008 0.00015 0.00023 2.14048 A29 1.87466 0.00001 -0.00004 0.00024 0.00020 1.87486 A30 1.87585 0.00003 0.00000 -0.00007 -0.00007 1.87578 A31 1.79575 -0.00003 -0.00011 -0.00012 -0.00023 1.79552 A32 1.89293 -0.00001 0.00005 -0.00013 -0.00008 1.89285 A33 1.86792 -0.00001 0.00000 -0.00009 -0.00009 1.86784 A34 2.06223 -0.00013 -0.00013 0.00010 -0.00003 2.06220 A35 2.16523 0.00010 0.00006 -0.00002 0.00004 2.16527 A36 2.03224 0.00002 0.00006 0.00002 0.00008 2.03232 A37 2.06394 -0.00003 -0.00009 0.00013 0.00005 2.06398 A38 2.20509 0.00009 0.00025 -0.00015 0.00010 2.20519 A39 2.00408 -0.00007 -0.00016 0.00002 -0.00015 2.00393 A40 1.95398 0.00002 -0.00008 0.00003 -0.00005 1.95393 A41 1.93722 -0.00001 0.00013 -0.00006 0.00007 1.93729 A42 1.91386 -0.00001 0.00005 -0.00015 -0.00009 1.91377 A43 1.93062 0.00000 -0.00003 0.00018 0.00016 1.93078 A44 1.86333 -0.00002 -0.00011 -0.00008 -0.00019 1.86314 A45 1.86096 0.00001 0.00003 0.00007 0.00010 1.86106 A46 1.97949 0.00001 -0.00016 0.00022 0.00005 1.97954 A47 1.95826 0.00011 0.00024 0.00040 0.00064 1.95890 A48 1.84678 -0.00002 0.00006 -0.00019 -0.00013 1.84665 A49 1.93860 -0.00010 -0.00015 -0.00011 -0.00026 1.93834 A50 1.85188 0.00000 0.00001 -0.00037 -0.00036 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0.00011 0.00057 0.00068 1.07275 D158 -0.55821 -0.00002 0.00144 -0.00077 0.00067 -0.55753 D159 -2.72265 -0.00002 0.00196 -0.00146 0.00050 -2.72215 D160 1.55363 -0.00002 0.00171 -0.00121 0.00050 1.55413 D161 -2.68121 0.00001 0.00146 -0.00083 0.00063 -2.68058 D162 1.43753 0.00001 0.00198 -0.00152 0.00045 1.43799 D163 -0.56937 0.00001 0.00173 -0.00127 0.00045 -0.56892 D164 1.57248 0.00000 0.00141 -0.00087 0.00054 1.57302 D165 -0.59196 -0.00001 0.00193 -0.00156 0.00037 -0.59159 D166 -2.59886 -0.00001 0.00168 -0.00131 0.00037 -2.59850 D167 -0.89050 -0.00001 -0.00014 0.00022 0.00007 -0.89043 D168 -2.99054 -0.00001 -0.00001 0.00032 0.00030 -2.99024 D169 1.23061 0.00000 -0.00019 0.00051 0.00032 1.23093 D170 0.70520 0.00002 0.00165 -0.00092 0.00072 0.70592 D171 -1.37253 0.00001 0.00133 -0.00086 0.00047 -1.37206 D172 2.79809 0.00001 0.00133 -0.00090 0.00043 2.79852 D173 2.76874 -0.00001 0.00145 -0.00118 0.00027 2.76901 D174 0.69101 -0.00002 0.00113 -0.00111 0.00002 0.69103 D175 -1.42155 -0.00002 0.00113 -0.00115 -0.00002 -1.42157 D176 -1.39733 -0.00001 0.00170 -0.00141 0.00029 -1.39704 D177 2.80813 -0.00002 0.00139 -0.00134 0.00004 2.80817 D178 0.69556 -0.00002 0.00139 -0.00139 0.00000 0.69556 D179 -0.18112 -0.00002 -0.00248 0.00133 -0.00116 -0.18228 D180 1.92437 -0.00001 -0.00248 0.00142 -0.00106 1.92331 D181 -2.30203 0.00001 -0.00232 0.00150 -0.00082 -2.30285 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.007455 0.001800 NO RMS Displacement 0.001323 0.001200 NO Predicted change in Energy=-1.085980D-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 3.379442 -0.306587 1.773902 2 6 0 2.504559 -1.486967 1.251938 3 6 0 3.683137 0.544630 0.513126 4 6 0 2.429597 -1.222346 -0.241570 5 6 0 3.742630 -0.539927 -0.624612 6 6 0 2.640971 1.694494 0.267670 7 6 0 1.289475 1.457541 -0.449726 8 8 0 1.213734 1.724722 -1.643884 9 6 0 1.314344 -1.173800 -0.981882 10 1 0 1.399210 -0.865317 -2.020193 11 6 0 -0.090669 -1.318687 -0.481666 12 6 0 -0.850295 0.056331 -0.457711 13 6 0 -0.059549 1.195978 0.291048 14 6 0 -2.319314 -0.081743 0.108372 15 6 0 -2.410311 0.282367 1.622330 16 6 0 -1.094066 0.026959 2.357863 17 6 0 0.059146 0.894168 1.807584 18 6 0 -0.758795 2.578441 0.105440 19 1 0 -0.923965 0.374211 -1.501674 20 16 0 -3.469544 0.987678 -0.893707 21 6 0 -4.969963 0.085422 -0.371284 22 6 0 -4.724827 -1.404066 -0.605899 23 16 0 -2.997017 -1.844302 -0.124393 24 6 0 4.971152 -1.463194 -0.428613 25 6 0 3.841570 0.031390 -2.044662 26 1 0 4.311266 -0.672719 2.212238 27 1 0 2.882923 0.277227 2.552854 28 1 0 1.526570 -1.539546 1.730690 29 1 0 2.989476 -2.450364 1.446109 30 1 0 4.652704 1.046150 0.615058 31 1 0 3.123943 2.444595 -0.364165 32 1 0 2.441581 2.170125 1.235128 33 1 0 -0.108418 -1.784758 0.504537 34 1 0 -0.652192 -1.977087 -1.148861 35 1 0 -2.676150 1.337758 1.728044 36 1 0 -3.218031 -0.286745 2.085965 37 1 0 -1.228673 0.231704 3.425006 38 1 0 -0.844672 -1.037570 2.286861 39 1 0 1.000446 0.403143 2.033386 40 1 0 0.081759 1.847432 2.347412 41 1 0 -0.107413 3.373112 0.486469 42 1 0 -1.698347 2.643034 0.651026 43 1 0 -0.948549 2.775948 -0.951020 44 1 0 -5.808146 0.448802 -0.971763 45 1 0 -5.179334 0.294892 0.680583 46 1 0 -4.852326 -1.651133 -1.662017 47 1 0 -5.412765 -2.012491 -0.012598 48 1 0 4.995915 -1.973389 0.535891 49 1 0 5.895621 -0.882795 -0.520874 50 1 0 4.979380 -2.232773 -1.207148 51 1 0 3.058112 0.749187 -2.277303 52 1 0 3.798173 -0.778465 -2.781554 53 1 0 4.807598 0.533616 -2.167298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991202 0.1476057 0.1419009 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 2528.8322710133 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 = 2528.7509565972 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 0.000016 -0.000032 Ang= -0.02 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= 26249292. Iteration 1 A*A^-1 deviation from unit magnitude is 1.37D-14 for 2942. Iteration 1 A*A^-1 deviation from orthogonality is 2.38D-15 for 2942 168. Iteration 1 A^-1*A deviation from unit magnitude is 1.37D-14 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-15 for 2650 2174. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87175426 A.U. after 7 cycles NFock= 7 Conv=0.53D-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 -0.000017372 0.000004085 -0.000002759 2 6 -0.000002662 0.000006308 0.000005672 3 6 0.000014773 0.000005245 -0.000017094 4 6 -0.000017675 -0.000003086 -0.000012909 5 6 0.000010126 0.000004073 0.000034545 6 6 0.000028297 -0.000003198 0.000011788 7 6 -0.000091282 0.000003902 -0.000063243 8 8 0.000001520 0.000038956 0.000052711 9 6 0.000006918 0.000021821 0.000015684 10 1 0.000007903 -0.000001197 -0.000001726 11 6 -0.000013015 -0.000047613 0.000012482 12 6 0.000037683 -0.000007218 0.000015988 13 6 0.000009398 0.000000055 0.000024257 14 6 -0.000072891 0.000013149 -0.000070102 15 6 0.000012514 -0.000014522 -0.000009970 16 6 -0.000014931 -0.000007664 0.000025781 17 6 -0.000010126 -0.000007991 -0.000012098 18 6 0.000055579 -0.000010507 -0.000013402 19 1 0.000011980 0.000005468 0.000006192 20 16 -0.000009819 -0.000001921 0.000029894 21 6 0.000004011 0.000025919 -0.000043238 22 6 -0.000015156 -0.000025991 0.000047199 23 16 0.000040984 0.000061301 0.000003497 24 6 -0.000002114 -0.000002251 -0.000004228 25 6 0.000007165 0.000012187 -0.000014084 26 1 0.000001143 -0.000002909 -0.000009841 27 1 -0.000006140 0.000007588 0.000003110 28 1 0.000009039 0.000011950 -0.000000360 29 1 0.000001514 0.000003124 0.000007810 30 1 0.000006500 -0.000005904 -0.000006357 31 1 0.000007242 -0.000002214 0.000002011 32 1 0.000009628 0.000005770 -0.000000150 33 1 0.000009914 -0.000010597 -0.000023371 34 1 0.000003058 -0.000010310 0.000001528 35 1 -0.000016342 -0.000000845 -0.000010368 36 1 -0.000003719 -0.000013587 0.000005427 37 1 -0.000006593 -0.000007906 -0.000002189 38 1 -0.000028879 0.000001012 0.000003085 39 1 -0.000004999 -0.000030552 0.000013604 40 1 -0.000002425 0.000009124 -0.000008069 41 1 0.000009417 0.000000966 -0.000011931 42 1 0.000011641 0.000011739 0.000011002 43 1 -0.000005374 0.000006488 -0.000017763 44 1 0.000011120 0.000005390 0.000020926 45 1 -0.000005726 -0.000014847 -0.000010166 46 1 0.000008598 -0.000003400 -0.000004166 47 1 -0.000000941 0.000020059 -0.000005885 48 1 -0.000008733 -0.000004806 0.000009413 49 1 0.000005643 -0.000009251 -0.000003402 50 1 -0.000009638 0.000001075 0.000009409 51 1 0.000013168 -0.000021998 -0.000004051 52 1 0.000008728 -0.000007642 0.000003260 53 1 0.000001348 -0.000006825 0.000006649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091282 RMS 0.000019891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093261 RMS 0.000015472 Search for a local minimum. Step number 24 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 16 17 18 19 20 21 22 23 24 DE= -1.44D-06 DEPred=-1.09D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 6.1209D-01 3.1606D-02 Trust test= 1.33D+00 RLast= 1.05D-02 DXMaxT set to 3.64D-01 ITU= 1 0 0 1 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 -1 ITU= 0 -1 1 0 Eigenvalues --- 0.00125 0.00232 0.00259 0.00301 0.00346 Eigenvalues --- 0.00538 0.00581 0.00747 0.00925 0.01124 Eigenvalues --- 0.01308 0.01658 0.01801 0.01979 0.02144 Eigenvalues --- 0.02491 0.02677 0.02932 0.03151 0.03543 Eigenvalues --- 0.03720 0.03882 0.04052 0.04087 0.04171 Eigenvalues --- 0.04232 0.04418 0.04506 0.04681 0.04791 Eigenvalues --- 0.04820 0.04956 0.05047 0.05104 0.05137 Eigenvalues --- 0.05195 0.05252 0.05374 0.05456 0.05529 Eigenvalues --- 0.05615 0.05629 0.05662 0.05808 0.05933 Eigenvalues --- 0.05975 0.06147 0.06254 0.06524 0.06720 Eigenvalues --- 0.06783 0.07058 0.07250 0.07780 0.07986 Eigenvalues --- 0.08113 0.08249 0.08342 0.08455 0.08477 Eigenvalues --- 0.08815 0.09073 0.09255 0.09638 0.09850 Eigenvalues --- 0.10145 0.10430 0.10773 0.10947 0.11026 Eigenvalues --- 0.11281 0.11401 0.11815 0.12306 0.12437 Eigenvalues --- 0.12673 0.15373 0.15633 0.15857 0.15913 Eigenvalues --- 0.15976 0.15998 0.16021 0.16043 0.16065 Eigenvalues --- 0.16182 0.16423 0.16641 0.17656 0.18024 Eigenvalues --- 0.18378 0.19322 0.20065 0.20624 0.21275 Eigenvalues --- 0.21745 0.21917 0.23544 0.23936 0.24833 Eigenvalues --- 0.24970 0.25114 0.25439 0.26312 0.26424 Eigenvalues --- 0.26931 0.27117 0.27478 0.27554 0.27935 Eigenvalues --- 0.28089 0.28585 0.28740 0.29127 0.29512 Eigenvalues --- 0.29960 0.30185 0.31282 0.31780 0.32480 Eigenvalues --- 0.33469 0.33546 0.33611 0.33816 0.33850 Eigenvalues --- 0.33872 0.33885 0.33984 0.34024 0.34029 Eigenvalues --- 0.34041 0.34071 0.34083 0.34102 0.34156 Eigenvalues --- 0.34171 0.34195 0.34241 0.34287 0.34334 Eigenvalues --- 0.34404 0.34418 0.34471 0.34544 0.34863 Eigenvalues --- 0.34934 0.35055 0.35311 0.35791 0.36574 Eigenvalues --- 0.40534 0.55126 0.86208 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-1.95905151D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79847 0.13365 0.03862 -0.00068 0.02993 Iteration 1 RMS(Cart)= 0.00054377 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94650 0.00000 0.00001 -0.00001 0.00000 2.94650 R2 2.93143 0.00000 0.00003 -0.00003 0.00000 2.93143 R3 2.06533 0.00000 0.00000 -0.00001 -0.00001 2.06532 R4 2.06503 0.00000 -0.00001 0.00002 0.00001 2.06503 R5 2.86978 0.00002 0.00000 0.00003 0.00003 2.86981 R6 2.06009 0.00000 0.00001 -0.00004 -0.00003 2.06006 R7 2.07094 0.00000 -0.00001 0.00000 -0.00001 2.07093 R8 2.97249 0.00002 0.00002 0.00010 0.00011 2.97261 R9 2.96906 0.00000 0.00001 0.00003 0.00004 2.96910 R10 2.07179 -0.00001 0.00000 -0.00005 -0.00004 2.07175 R11 2.88855 -0.00001 0.00001 0.00006 0.00007 2.88862 R12 2.53125 0.00001 0.00001 0.00001 0.00002 2.53127 R13 2.92761 0.00001 -0.00001 0.00004 0.00003 2.92764 R14 2.89858 -0.00001 -0.00001 0.00001 0.00000 2.89858 R15 2.92593 -0.00002 0.00002 -0.00010 -0.00008 2.92585 R16 2.06589 0.00001 0.00000 0.00002 0.00002 2.06590 R17 2.07178 0.00000 -0.00001 0.00003 0.00003 2.07180 R18 2.31685 0.00003 0.00000 0.00007 0.00007 2.31692 R19 2.95005 0.00003 0.00003 0.00009 0.00013 2.95017 R20 2.05316 0.00000 0.00001 -0.00007 -0.00006 2.05310 R21 2.83161 0.00001 0.00000 0.00004 0.00004 2.83165 R22 2.96890 -0.00002 -0.00004 0.00016 0.00012 2.96902 R23 2.06156 0.00002 0.00001 0.00007 0.00008 2.06165 R24 2.06487 0.00001 0.00001 -0.00001 -0.00001 2.06486 R25 2.97877 -0.00002 -0.00002 -0.00002 -0.00003 2.97873 R26 2.98644 -0.00003 0.00003 -0.00014 -0.00011 2.98633 R27 2.06693 0.00000 0.00001 -0.00001 0.00000 2.06692 R28 2.93064 -0.00002 -0.00009 0.00015 0.00006 2.93070 R29 2.94858 0.00006 -0.00003 0.00024 0.00022 2.94880 R30 2.94756 -0.00003 -0.00008 -0.00014 -0.00021 2.94735 R31 3.52060 0.00000 -0.00021 0.00024 0.00003 3.52063 R32 3.59549 -0.00007 0.00023 -0.00066 -0.00043 3.59506 R33 2.88995 -0.00001 -0.00001 -0.00008 -0.00008 2.88986 R34 2.06638 -0.00001 -0.00001 -0.00005 -0.00006 2.06632 R35 2.06254 0.00000 0.00000 0.00002 0.00002 2.06256 R36 2.91824 0.00001 0.00006 -0.00004 0.00001 2.91825 R37 2.06908 0.00000 -0.00001 0.00001 0.00000 2.06909 R38 2.07049 0.00002 0.00002 0.00006 0.00008 2.07057 R39 2.05115 -0.00002 -0.00004 -0.00004 -0.00008 2.05106 R40 2.07064 0.00000 0.00000 0.00002 0.00002 2.07066 R41 2.07094 0.00000 0.00000 0.00001 0.00001 2.07095 R42 2.05676 -0.00001 -0.00001 -0.00001 -0.00003 2.05673 R43 2.06242 -0.00001 0.00000 -0.00005 -0.00005 2.06237 R44 3.45270 0.00000 0.00005 -0.00003 0.00002 3.45272 R45 2.88684 0.00000 -0.00001 0.00003 0.00002 2.88686 R46 2.06592 0.00001 -0.00001 0.00004 0.00003 2.06595 R47 2.06503 0.00000 -0.00001 0.00004 0.00004 2.06507 R48 3.49011 0.00000 -0.00010 0.00022 0.00012 3.49023 R49 2.06377 -0.00001 0.00001 -0.00004 -0.00004 2.06373 R50 2.06616 0.00000 0.00001 -0.00003 -0.00002 2.06614 R51 2.06247 0.00000 -0.00001 0.00001 0.00000 2.06247 R52 2.07011 -0.00001 0.00000 -0.00002 -0.00002 2.07008 R53 2.06874 0.00001 0.00001 0.00002 0.00002 2.06877 R54 2.05552 0.00002 0.00000 0.00004 0.00005 2.05556 R55 2.07074 0.00000 0.00000 0.00001 0.00000 2.07075 R56 2.07051 0.00000 0.00001 -0.00003 -0.00003 2.07048 A1 1.82676 0.00000 -0.00001 0.00002 0.00002 1.82678 A2 1.93804 0.00000 0.00001 -0.00003 -0.00002 1.93802 A3 1.96939 0.00000 -0.00002 0.00009 0.00007 1.96946 A4 1.92077 0.00001 0.00004 0.00006 0.00010 1.92087 A5 1.95535 0.00000 -0.00004 0.00001 -0.00004 1.95531 A6 1.85509 0.00000 0.00002 -0.00013 -0.00011 1.85498 A7 1.79775 0.00001 0.00001 0.00003 0.00004 1.79779 A8 1.97455 -0.00002 0.00002 -0.00009 -0.00007 1.97447 A9 1.93683 -0.00001 -0.00005 -0.00002 -0.00006 1.93676 A10 1.97797 0.00001 0.00007 -0.00004 0.00003 1.97800 A11 1.92760 0.00000 -0.00005 0.00007 0.00002 1.92762 A12 1.85121 0.00001 0.00000 0.00005 0.00004 1.85125 A13 1.78946 -0.00001 0.00000 -0.00002 -0.00002 1.78943 A14 1.98090 0.00003 -0.00002 0.00019 0.00017 1.98107 A15 1.92686 -0.00001 -0.00001 0.00002 0.00001 1.92687 A16 2.00061 -0.00002 0.00001 -0.00024 -0.00022 2.00039 A17 1.92752 0.00001 0.00000 0.00011 0.00011 1.92763 A18 1.84040 -0.00001 0.00001 -0.00005 -0.00004 1.84036 A19 1.85651 -0.00001 0.00000 -0.00001 -0.00001 1.85650 A20 2.20305 0.00005 0.00005 0.00022 0.00028 2.20332 A21 2.16582 -0.00004 -0.00007 -0.00019 -0.00026 2.16556 A22 1.66502 0.00001 0.00000 0.00001 0.00002 1.66503 A23 1.92772 0.00000 0.00003 0.00002 0.00005 1.92777 A24 1.99902 0.00000 -0.00001 0.00010 0.00008 1.99911 A25 1.96429 -0.00001 0.00001 -0.00006 -0.00005 1.96423 A26 2.04170 -0.00002 -0.00003 -0.00015 -0.00018 2.04152 A27 1.86288 0.00002 0.00001 0.00007 0.00008 1.86296 A28 2.14048 0.00000 -0.00002 -0.00021 -0.00023 2.14025 A29 1.87486 0.00000 -0.00002 0.00009 0.00007 1.87493 A30 1.87578 0.00000 0.00001 0.00020 0.00021 1.87600 A31 1.79552 -0.00002 -0.00001 -0.00013 -0.00015 1.79538 A32 1.89285 0.00001 0.00004 0.00008 0.00011 1.89296 A33 1.86784 0.00000 0.00001 -0.00003 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D158 -0.55753 -0.00001 0.00032 -0.00069 -0.00037 -0.55791 D159 -2.72215 0.00001 0.00061 -0.00067 -0.00006 -2.72221 D160 1.55413 0.00001 0.00053 -0.00060 -0.00007 1.55406 D161 -2.68058 -0.00001 0.00033 -0.00066 -0.00033 -2.68092 D162 1.43799 0.00001 0.00062 -0.00064 -0.00002 1.43797 D163 -0.56892 0.00000 0.00055 -0.00058 -0.00003 -0.56895 D164 1.57302 -0.00001 0.00034 -0.00075 -0.00041 1.57261 D165 -0.59159 0.00001 0.00064 -0.00074 -0.00010 -0.59169 D166 -2.59850 0.00001 0.00056 -0.00067 -0.00011 -2.59861 D167 -0.89043 0.00000 -0.00021 0.00047 0.00025 -0.89018 D168 -2.99024 0.00000 -0.00019 0.00059 0.00040 -2.98984 D169 1.23093 0.00000 -0.00027 0.00074 0.00047 1.23140 D170 0.70592 0.00001 0.00058 -0.00089 -0.00031 0.70561 D171 -1.37206 0.00000 0.00047 -0.00097 -0.00050 -1.37256 D172 2.79852 0.00000 0.00048 -0.00110 -0.00062 2.79791 D173 2.76901 0.00000 0.00054 -0.00122 -0.00067 2.76834 D174 0.69103 -0.00001 0.00043 -0.00129 -0.00086 0.69017 D175 -1.42157 -0.00002 0.00044 -0.00142 -0.00098 -1.42255 D176 -1.39704 0.00000 0.00066 -0.00132 -0.00066 -1.39770 D177 2.80817 -0.00001 0.00055 -0.00140 -0.00085 2.80732 D178 0.69556 -0.00001 0.00056 -0.00152 -0.00096 0.69460 D179 -0.18228 -0.00001 -0.00069 0.00094 0.00025 -0.18203 D180 1.92331 0.00000 -0.00067 0.00110 0.00042 1.92374 D181 -2.30285 0.00000 -0.00065 0.00117 0.00052 -2.30233 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.002549 0.001800 NO RMS Displacement 0.000544 0.001200 YES Predicted change in Energy=-3.384302D-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 3.379818 -0.307283 1.773921 2 6 0 2.504674 -1.487350 1.251688 3 6 0 3.683263 0.544464 0.513443 4 6 0 2.429421 -1.222212 -0.241730 5 6 0 3.742427 -0.539671 -0.624797 6 6 0 2.641070 1.694408 0.268354 7 6 0 1.289727 1.457347 -0.449202 8 8 0 1.214409 1.725110 -1.643297 9 6 0 1.314212 -1.173281 -0.982105 10 1 0 1.399283 -0.864491 -2.020272 11 6 0 -0.091039 -1.318209 -0.482504 12 6 0 -0.850508 0.056959 -0.457950 13 6 0 -0.059513 1.196019 0.291399 14 6 0 -2.319359 -0.081607 0.108281 15 6 0 -2.410402 0.281844 1.622279 16 6 0 -1.094150 0.025267 2.357298 17 6 0 0.059103 0.892872 1.807709 18 6 0 -0.758362 2.578964 0.106914 19 1 0 -0.924135 0.375496 -1.501713 20 16 0 -3.469741 0.988045 -0.893405 21 6 0 -4.970069 0.085464 -0.371235 22 6 0 -4.724727 -1.403980 -0.605991 23 16 0 -2.996686 -1.844012 -0.124882 24 6 0 4.970909 -1.463167 -0.429506 25 6 0 3.840828 0.032106 -2.044700 26 1 0 4.311663 -0.673729 2.211937 27 1 0 2.883628 0.276287 2.553271 28 1 0 1.526811 -1.539918 1.730661 29 1 0 2.989540 -2.450850 1.445455 30 1 0 4.652804 1.045978 0.615404 31 1 0 3.123890 2.444642 -0.363454 32 1 0 2.441626 2.169967 1.235852 33 1 0 -0.109359 -1.784811 0.503487 34 1 0 -0.652389 -1.976104 -1.150336 35 1 0 -2.675656 1.337290 1.728597 36 1 0 -3.218478 -0.287155 2.085460 37 1 0 -1.228546 0.228841 3.424695 38 1 0 -0.845028 -1.039284 2.285042 39 1 0 1.000306 0.401438 2.032811 40 1 0 0.082034 1.845594 2.348500 41 1 0 -0.106592 3.373253 0.488092 42 1 0 -1.697664 2.643652 0.652890 43 1 0 -0.948484 2.777000 -0.949353 44 1 0 -5.808022 0.448905 -0.972027 45 1 0 -5.179910 0.294791 0.680587 46 1 0 -4.852578 -1.651122 -1.662029 47 1 0 -5.412283 -2.012430 -0.012293 48 1 0 4.995546 -1.974337 0.534488 49 1 0 5.895359 -0.882652 -0.521086 50 1 0 4.979291 -2.232024 -1.208771 51 1 0 3.057526 0.750348 -2.276603 52 1 0 3.796403 -0.777517 -2.781789 53 1 0 4.807030 0.533818 -2.167937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991478 0.1476104 0.1419046 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 2528.8681475608 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 = 2528.7868295153 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000208 -0.000010 0.000010 Ang= -0.02 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= 26231547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 2568 243. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 2.06D-15 for 2195 485. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87175489 A.U. after 7 cycles NFock= 7 Conv=0.32D-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 0.000009526 -0.000006209 -0.000002041 2 6 -0.000002740 -0.000006739 0.000010452 3 6 0.000007506 -0.000014279 0.000007483 4 6 0.000002088 0.000008527 0.000000489 5 6 -0.000009315 0.000013512 0.000013173 6 6 -0.000005181 0.000015208 -0.000022554 7 6 0.000043843 -0.000005385 -0.000014862 8 8 0.000015401 -0.000038482 -0.000027892 9 6 -0.000000571 0.000000953 -0.000017549 10 1 0.000006469 -0.000002294 0.000017796 11 6 -0.000010783 0.000009184 0.000009335 12 6 0.000018315 0.000030022 0.000012788 13 6 0.000009418 0.000001466 -0.000013365 14 6 -0.000011489 -0.000034536 -0.000008773 15 6 -0.000013194 -0.000005533 -0.000000154 16 6 -0.000000447 0.000007808 -0.000020042 17 6 -0.000006725 0.000009912 0.000003641 18 6 -0.000026540 0.000007310 0.000006950 19 1 -0.000001355 -0.000009617 0.000000696 20 16 -0.000009826 0.000011497 0.000009740 21 6 0.000026335 0.000005008 -0.000014804 22 6 -0.000002687 0.000005616 0.000009598 23 16 0.000006956 -0.000008335 0.000005696 24 6 0.000004771 -0.000005329 0.000002747 25 6 0.000005470 -0.000004044 -0.000006103 26 1 -0.000005204 0.000002039 0.000005784 27 1 -0.000001761 -0.000009588 -0.000000576 28 1 -0.000001046 -0.000009460 -0.000006642 29 1 -0.000001450 -0.000004200 0.000009272 30 1 -0.000003032 0.000008097 0.000000981 31 1 -0.000001973 0.000011946 -0.000010464 32 1 -0.000008257 0.000003402 -0.000008750 33 1 0.000000490 -0.000002785 0.000013690 34 1 0.000004625 -0.000006242 0.000001024 35 1 0.000001542 0.000001003 -0.000005312 36 1 -0.000000100 0.000007768 0.000003134 37 1 -0.000007493 0.000005948 0.000003104 38 1 0.000005659 0.000003169 -0.000000124 39 1 -0.000012107 0.000000101 0.000003355 40 1 -0.000004946 -0.000004177 -0.000003653 41 1 -0.000008102 0.000005098 -0.000012388 42 1 -0.000001854 -0.000004096 -0.000004554 43 1 0.000004460 0.000000509 0.000007593 44 1 0.000000968 0.000002170 -0.000001250 45 1 -0.000011578 -0.000002984 0.000008138 46 1 0.000000378 -0.000000873 0.000004006 47 1 -0.000008679 -0.000000717 -0.000000216 48 1 0.000001745 -0.000003138 0.000007015 49 1 0.000001345 0.000000272 0.000001485 50 1 0.000001872 -0.000002172 0.000007994 51 1 -0.000006456 0.000006078 0.000005183 52 1 0.000002822 0.000001893 0.000007774 53 1 0.000002886 0.000005702 0.000001957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043843 RMS 0.000010232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061022 RMS 0.000008884 Search for a local minimum. Step number 25 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 16 17 18 19 20 21 22 23 24 25 DE= -6.36D-07 DEPred=-3.38D-07 R= 1.88D+00 Trust test= 1.88D+00 RLast= 6.05D-03 DXMaxT set to 3.64D-01 ITU= 0 1 0 0 1 1 1 1 1 -1 0 -1 0 0 1 1 1 -1 -1 0 ITU= -1 0 -1 1 0 Eigenvalues --- 0.00129 0.00225 0.00282 0.00301 0.00349 Eigenvalues --- 0.00538 0.00579 0.00747 0.00928 0.01131 Eigenvalues --- 0.01311 0.01664 0.01802 0.01979 0.02156 Eigenvalues --- 0.02492 0.02683 0.02932 0.03285 0.03531 Eigenvalues --- 0.03719 0.03919 0.04046 0.04075 0.04170 Eigenvalues --- 0.04182 0.04476 0.04515 0.04672 0.04766 Eigenvalues --- 0.04818 0.04944 0.05036 0.05089 0.05139 Eigenvalues --- 0.05191 0.05256 0.05367 0.05459 0.05520 Eigenvalues --- 0.05612 0.05623 0.05664 0.05803 0.05939 Eigenvalues --- 0.06009 0.06153 0.06225 0.06518 0.06765 Eigenvalues --- 0.06794 0.07056 0.07289 0.07843 0.08028 Eigenvalues --- 0.08113 0.08246 0.08364 0.08440 0.08472 Eigenvalues --- 0.08836 0.09061 0.09247 0.09621 0.09867 Eigenvalues --- 0.10141 0.10440 0.10763 0.10954 0.11034 Eigenvalues --- 0.11283 0.11340 0.11844 0.12265 0.12408 Eigenvalues --- 0.12724 0.15376 0.15639 0.15862 0.15897 Eigenvalues --- 0.15980 0.16001 0.16016 0.16048 0.16070 Eigenvalues --- 0.16211 0.16346 0.16725 0.17569 0.17787 Eigenvalues --- 0.18375 0.19245 0.20266 0.20636 0.21275 Eigenvalues --- 0.21565 0.21901 0.23537 0.24534 0.24870 Eigenvalues --- 0.24985 0.25298 0.25417 0.26292 0.26471 Eigenvalues --- 0.26931 0.27452 0.27549 0.27813 0.27876 Eigenvalues --- 0.28151 0.28608 0.28829 0.29193 0.29631 Eigenvalues --- 0.30042 0.30516 0.31245 0.31824 0.33302 Eigenvalues --- 0.33471 0.33579 0.33761 0.33829 0.33868 Eigenvalues --- 0.33885 0.33939 0.33983 0.34024 0.34035 Eigenvalues --- 0.34045 0.34080 0.34088 0.34130 0.34171 Eigenvalues --- 0.34189 0.34221 0.34293 0.34333 0.34390 Eigenvalues --- 0.34400 0.34442 0.34497 0.34795 0.34863 Eigenvalues --- 0.34938 0.35046 0.35642 0.35844 0.37276 Eigenvalues --- 0.41932 0.55249 0.86182 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-5.23665684D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71021 0.24790 0.02042 0.00126 0.02022 Iteration 1 RMS(Cart)= 0.00024049 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94650 0.00000 0.00001 0.00000 0.00001 2.94650 R2 2.93143 -0.00001 0.00001 -0.00001 0.00000 2.93143 R3 2.06532 0.00000 0.00000 0.00000 0.00000 2.06532 R4 2.06503 0.00000 0.00000 0.00001 0.00000 2.06504 R5 2.86981 -0.00001 -0.00002 -0.00001 -0.00003 2.86978 R6 2.06006 0.00001 0.00001 0.00001 0.00003 2.06008 R7 2.07093 0.00000 0.00000 -0.00001 -0.00001 2.07093 R8 2.97261 0.00001 -0.00003 0.00006 0.00003 2.97263 R9 2.96910 -0.00001 -0.00002 -0.00002 -0.00004 2.96906 R10 2.07175 0.00001 0.00001 0.00000 0.00002 2.07176 R11 2.88862 0.00001 -0.00002 0.00000 -0.00001 2.88860 R12 2.53127 -0.00001 0.00000 -0.00001 -0.00001 2.53126 R13 2.92764 -0.00001 -0.00001 0.00000 -0.00002 2.92763 R14 2.89858 0.00000 -0.00001 -0.00001 -0.00002 2.89856 R15 2.92585 0.00002 0.00003 0.00002 0.00005 2.92590 R16 2.06590 0.00000 0.00000 0.00000 -0.00001 2.06590 R17 2.07180 0.00000 -0.00001 0.00001 0.00000 2.07180 R18 2.31692 -0.00001 -0.00002 0.00001 -0.00001 2.31691 R19 2.95017 -0.00006 -0.00003 -0.00010 -0.00013 2.95004 R20 2.05310 0.00001 0.00002 0.00001 0.00003 2.05313 R21 2.83165 0.00000 -0.00001 0.00000 -0.00001 2.83164 R22 2.96902 0.00000 -0.00005 0.00003 -0.00002 2.96900 R23 2.06165 -0.00001 -0.00002 0.00001 -0.00001 2.06163 R24 2.06486 0.00000 0.00000 0.00000 0.00000 2.06486 R25 2.97873 -0.00001 0.00001 -0.00005 -0.00004 2.97870 R26 2.98633 0.00001 0.00003 0.00000 0.00003 2.98636 R27 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R28 2.93070 -0.00001 -0.00004 -0.00002 -0.00007 2.93063 R29 2.94880 -0.00003 -0.00008 0.00001 -0.00007 2.94873 R30 2.94735 0.00002 0.00005 0.00000 0.00005 2.94741 R31 3.52063 -0.00001 -0.00008 0.00001 -0.00007 3.52056 R32 3.59506 -0.00001 0.00019 -0.00015 0.00004 3.59510 R33 2.88986 0.00001 0.00002 0.00001 0.00004 2.88990 R34 2.06632 0.00000 0.00002 -0.00001 0.00001 2.06633 R35 2.06256 -0.00001 -0.00001 -0.00001 -0.00003 2.06253 R36 2.91825 -0.00001 0.00001 -0.00002 -0.00001 2.91824 R37 2.06909 0.00000 0.00000 0.00000 -0.00001 2.06908 R38 2.07057 -0.00001 -0.00002 0.00000 -0.00001 2.07055 R39 2.05106 0.00001 0.00002 -0.00001 0.00000 2.05107 R40 2.07066 0.00000 -0.00001 0.00000 -0.00001 2.07065 R41 2.07095 0.00000 0.00000 0.00000 -0.00001 2.07094 R42 2.05673 0.00000 0.00001 0.00000 0.00000 2.05674 R43 2.06237 0.00001 0.00002 0.00000 0.00002 2.06239 R44 3.45272 0.00000 0.00002 0.00000 0.00002 3.45274 R45 2.88686 0.00001 -0.00001 0.00002 0.00001 2.88687 R46 2.06595 0.00000 -0.00001 0.00001 0.00000 2.06595 R47 2.06507 -0.00001 -0.00002 -0.00002 -0.00003 2.06503 R48 3.49023 -0.00001 -0.00006 0.00002 -0.00004 3.49019 R49 2.06373 0.00000 0.00001 -0.00001 0.00000 2.06374 R50 2.06614 0.00000 0.00001 0.00000 0.00001 2.06615 R51 2.06247 0.00000 0.00000 -0.00001 -0.00001 2.06247 R52 2.07008 0.00000 0.00001 -0.00001 0.00000 2.07008 R53 2.06877 0.00000 -0.00001 0.00001 0.00001 2.06877 R54 2.05556 -0.00001 -0.00001 0.00000 -0.00001 2.05555 R55 2.07075 0.00000 0.00000 0.00001 0.00001 2.07076 R56 2.07048 0.00000 0.00001 0.00000 0.00001 2.07048 A1 1.82678 0.00000 0.00000 -0.00001 -0.00001 1.82677 A2 1.93802 0.00000 0.00001 0.00002 0.00003 1.93805 A3 1.96946 0.00000 -0.00003 0.00000 -0.00003 1.96943 A4 1.92087 0.00000 -0.00002 0.00000 -0.00002 1.92085 A5 1.95531 0.00000 0.00000 -0.00001 -0.00001 1.95530 A6 1.85498 0.00000 0.00004 0.00000 0.00004 1.85501 A7 1.79779 0.00000 -0.00001 0.00000 -0.00002 1.79777 A8 1.97447 0.00000 0.00003 -0.00003 0.00000 1.97447 A9 1.93676 0.00000 0.00001 0.00000 0.00001 1.93678 A10 1.97800 0.00000 0.00000 0.00000 0.00000 1.97800 A11 1.92762 0.00000 -0.00002 0.00001 -0.00001 1.92761 A12 1.85125 0.00000 -0.00002 0.00002 0.00001 1.85126 A13 1.78943 0.00000 0.00002 0.00000 0.00002 1.78946 A14 1.98107 -0.00003 -0.00006 -0.00007 -0.00013 1.98094 A15 1.92687 0.00001 -0.00001 -0.00001 -0.00002 1.92685 A16 2.00039 0.00003 0.00007 0.00008 0.00015 2.00054 A17 1.92763 -0.00001 -0.00003 0.00000 -0.00004 1.92759 A18 1.84036 0.00000 0.00001 0.00000 0.00001 1.84037 A19 1.85650 0.00001 0.00000 0.00001 0.00001 1.85651 A20 2.20332 -0.00002 -0.00008 0.00004 -0.00004 2.20328 A21 2.16556 0.00001 0.00006 -0.00004 0.00002 2.16558 A22 1.66503 -0.00001 0.00000 -0.00004 -0.00004 1.66499 A23 1.92777 0.00000 -0.00001 0.00003 0.00001 1.92778 A24 1.99911 0.00001 -0.00003 0.00012 0.00009 1.99920 A25 1.96423 0.00001 0.00002 -0.00004 -0.00002 1.96422 A26 2.04152 0.00001 0.00004 -0.00004 -0.00001 2.04152 A27 1.86296 -0.00001 -0.00002 -0.00001 -0.00003 1.86293 A28 2.14025 0.00000 0.00006 0.00000 0.00006 2.14031 A29 1.87493 0.00000 -0.00002 0.00000 -0.00002 1.87491 A30 1.87600 -0.00001 -0.00007 -0.00002 -0.00009 1.87590 A31 1.79538 0.00001 0.00005 0.00004 0.00008 1.79546 A32 1.89296 0.00000 -0.00003 0.00000 -0.00003 1.89293 A33 1.86782 0.00000 0.00001 -0.00001 0.00000 1.86782 A34 2.06184 0.00006 0.00011 0.00003 0.00014 2.06198 A35 2.16529 -0.00001 -0.00002 0.00004 0.00002 2.16531 A36 2.03251 -0.00005 -0.00004 -0.00007 -0.00011 2.03240 A37 2.06389 0.00001 0.00002 -0.00001 0.00001 2.06390 A38 2.20553 -0.00002 -0.00009 0.00004 -0.00005 2.20548 A39 2.00371 0.00001 0.00006 -0.00003 0.00003 2.00374 A40 1.95398 0.00001 -0.00002 0.00003 0.00002 1.95400 A41 1.93740 0.00000 -0.00003 0.00002 -0.00001 1.93739 A42 1.91372 0.00000 0.00004 0.00003 0.00007 1.91379 A43 1.93061 -0.00001 0.00003 -0.00005 -0.00002 1.93059 A44 1.86315 0.00000 0.00000 -0.00004 -0.00004 1.86311 A45 1.86109 0.00000 -0.00002 0.00000 -0.00002 1.86108 A46 1.97943 0.00000 0.00004 0.00004 0.00007 1.97950 A47 1.95859 0.00001 0.00005 -0.00005 0.00000 1.95860 A48 1.84682 0.00000 -0.00003 -0.00001 -0.00003 1.84679 A49 1.93847 -0.00001 -0.00004 0.00001 -0.00003 1.93844 A50 1.85145 0.00001 0.00004 0.00000 0.00004 1.85149 A51 1.88062 0.00000 -0.00007 0.00001 -0.00006 1.88056 A52 1.90618 0.00000 0.00003 -0.00003 0.00000 1.90618 A53 2.01578 -0.00001 -0.00002 -0.00003 -0.00006 2.01572 A54 1.75445 -0.00001 -0.00006 -0.00003 -0.00009 1.75436 A55 1.94113 0.00001 0.00006 0.00000 0.00006 1.94119 A56 1.93852 -0.00001 -0.00005 0.00000 -0.00005 1.93847 A57 1.89978 0.00001 0.00003 0.00009 0.00012 1.89990 A58 1.96236 -0.00001 -0.00004 0.00000 -0.00003 1.96233 A59 1.90810 -0.00001 0.00004 -0.00016 -0.00012 1.90798 A60 1.94791 0.00001 -0.00001 0.00008 0.00007 1.94798 A61 1.93059 0.00001 0.00003 0.00001 0.00003 1.93062 A62 1.89027 0.00000 0.00001 0.00003 0.00004 1.89031 A63 1.81950 0.00000 -0.00003 0.00004 0.00002 1.81952 A64 1.95759 0.00001 0.00013 -0.00004 0.00009 1.95769 A65 1.91079 0.00000 -0.00005 0.00002 -0.00002 1.91076 A66 1.91100 0.00000 0.00004 -0.00001 0.00003 1.91102 A67 1.90076 0.00000 -0.00002 -0.00001 -0.00003 1.90073 A68 1.92389 0.00000 -0.00009 0.00005 -0.00004 1.92385 A69 1.85703 0.00000 -0.00002 -0.00001 -0.00003 1.85700 A70 1.95785 -0.00002 0.00005 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0.00000 1.88201 A108 1.97937 0.00001 0.00001 0.00003 0.00004 1.97940 A109 1.92267 0.00000 0.00003 -0.00002 0.00000 1.92268 A110 1.90857 -0.00001 -0.00005 0.00003 -0.00002 1.90856 A111 1.89152 0.00000 0.00003 -0.00005 -0.00002 1.89151 A112 1.88461 0.00000 -0.00002 0.00003 0.00001 1.88463 A113 1.87383 0.00000 0.00000 -0.00002 -0.00003 1.87381 D1 0.02846 0.00000 -0.00010 -0.00002 -0.00012 0.02834 D2 -2.11355 0.00000 -0.00011 0.00000 -0.00012 -2.11366 D3 2.09131 0.00000 -0.00012 -0.00001 -0.00013 2.09118 D4 -2.04359 0.00001 -0.00008 -0.00003 -0.00011 -2.04369 D5 2.09759 0.00000 -0.00009 -0.00001 -0.00010 2.09749 D6 0.01926 0.00000 -0.00010 -0.00002 -0.00012 0.01914 D7 2.15901 0.00000 -0.00012 -0.00004 -0.00015 2.15886 D8 0.01700 0.00000 -0.00013 -0.00002 -0.00015 0.01685 D9 -2.06132 0.00000 -0.00014 -0.00003 -0.00017 -2.06149 D10 -0.56469 0.00000 0.00009 -0.00001 0.00008 -0.56461 D11 1.60280 0.00001 0.00015 0.00005 0.00021 1.60300 D12 -2.61846 0.00000 0.00012 0.00000 0.00012 -2.61834 D13 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0.00000 -0.00005 3.02444 D50 0.04333 0.00000 0.00001 -0.00001 0.00001 0.04334 D51 0.29136 -0.00001 0.00000 -0.00003 -0.00002 0.29133 D52 -2.68980 0.00000 0.00006 -0.00003 0.00003 -2.68977 D53 1.00540 -0.00001 -0.00022 0.00042 0.00020 1.00560 D54 -1.10825 0.00000 -0.00020 0.00042 0.00021 -1.10804 D55 3.10842 -0.00001 -0.00021 0.00042 0.00021 3.10863 D56 -0.83208 0.00000 -0.00023 0.00048 0.00025 -0.83183 D57 -2.94574 0.00000 -0.00021 0.00048 0.00026 -2.94548 D58 1.27093 0.00000 -0.00022 0.00048 0.00026 1.27119 D59 -3.09430 0.00000 -0.00028 0.00058 0.00029 -3.09400 D60 1.07523 0.00000 -0.00026 0.00057 0.00031 1.07554 D61 -0.99128 0.00000 -0.00027 0.00057 0.00030 -0.99098 D62 -0.93918 0.00000 -0.00018 -0.00015 -0.00033 -0.93950 D63 -3.06258 0.00000 -0.00025 -0.00009 -0.00034 -3.06292 D64 1.16516 0.00000 -0.00023 -0.00006 -0.00030 1.16487 D65 0.98749 0.00000 -0.00017 -0.00015 -0.00032 0.98717 D66 -1.13591 0.00000 -0.00024 -0.00009 -0.00033 -1.13624 D67 3.09183 0.00000 -0.00023 -0.00006 -0.00029 3.09154 D68 -3.07859 0.00000 -0.00013 -0.00025 -0.00038 -3.07897 D69 1.08119 0.00000 -0.00020 -0.00019 -0.00039 1.08081 D70 -0.97425 0.00000 -0.00018 -0.00016 -0.00035 -0.97460 D71 -1.70350 -0.00001 0.00002 0.00013 0.00015 -1.70335 D72 1.67818 -0.00001 -0.00019 0.00012 -0.00007 1.67810 D73 0.40363 0.00000 0.00007 0.00017 0.00024 0.40386 D74 -2.49788 0.00000 -0.00014 0.00015 0.00001 -2.49787 D75 2.37804 0.00000 0.00010 0.00017 0.00026 2.37830 D76 -0.52347 0.00000 -0.00012 0.00016 0.00004 -0.52343 D77 -2.41479 0.00001 0.00022 0.00000 0.00022 -2.41457 D78 -0.21188 0.00002 0.00031 -0.00005 0.00026 -0.21162 D79 1.82864 0.00002 0.00029 0.00002 0.00032 1.82896 D80 0.96321 -0.00001 -0.00001 -0.00002 -0.00004 0.96318 D81 -3.11706 0.00000 0.00008 -0.00008 0.00000 -3.11706 D82 -1.07654 0.00001 0.00007 0.00000 0.00006 -1.07648 D83 1.84759 -0.00001 0.00008 -0.00006 0.00003 1.84762 D84 -0.31933 -0.00001 0.00008 -0.00003 0.00005 -0.31927 D85 -2.37110 -0.00001 0.00009 -0.00006 0.00003 -2.37107 D86 -1.13836 -0.00001 0.00014 -0.00006 0.00008 -1.13828 D87 2.97791 0.00000 0.00014 -0.00004 0.00011 2.97801 D88 0.92613 0.00000 0.00015 -0.00007 0.00009 0.92622 D89 -0.89776 0.00000 -0.00012 0.00005 -0.00007 -0.89783 D90 -3.11205 0.00000 -0.00014 0.00005 -0.00009 -3.11214 D91 1.12459 0.00000 -0.00006 0.00006 0.00000 1.12458 D92 1.27294 -0.00001 -0.00014 0.00006 -0.00009 1.27285 D93 -0.94135 0.00000 -0.00016 0.00006 -0.00011 -0.94145 D94 -2.98790 0.00000 -0.00009 0.00007 -0.00002 -2.98792 D95 -2.99208 -0.00001 -0.00015 0.00001 -0.00014 -2.99222 D96 1.07682 0.00000 -0.00017 0.00001 -0.00016 1.07666 D97 -0.96973 0.00000 -0.00010 0.00003 -0.00007 -0.96980 D98 1.07866 0.00000 0.00008 -0.00006 0.00002 1.07868 D99 -1.16640 0.00000 0.00004 0.00001 0.00005 -1.16635 D100 2.99800 -0.00001 -0.00001 -0.00011 -0.00011 2.99788 D101 -2.97971 0.00000 0.00015 -0.00009 0.00006 -2.97965 D102 1.05842 0.00001 0.00011 -0.00002 0.00008 1.05851 D103 -1.06037 -0.00001 0.00006 -0.00014 -0.00007 -1.06045 D104 -0.94095 0.00000 0.00007 -0.00007 -0.00001 -0.94096 D105 3.09718 0.00000 0.00002 0.00000 0.00002 3.09720 D106 0.97839 -0.00001 -0.00002 -0.00012 -0.00014 0.97825 D107 1.69150 0.00000 -0.00003 0.00023 0.00020 1.69171 D108 -2.44037 0.00000 0.00001 0.00013 0.00014 -2.44023 D109 -0.43672 0.00000 -0.00001 0.00013 0.00012 -0.43659 D110 -0.54461 0.00000 -0.00009 0.00022 0.00013 -0.54449 D111 1.60670 0.00000 -0.00005 0.00011 0.00006 1.60676 D112 -2.67283 0.00000 -0.00007 0.00012 0.00005 -2.67279 D113 -2.56542 0.00000 -0.00007 0.00021 0.00013 -2.56529 D114 -0.41411 0.00000 -0.00004 0.00010 0.00007 -0.41404 D115 1.58954 0.00000 -0.00006 0.00011 0.00005 1.58959 D116 -2.66761 -0.00001 -0.00024 -0.00007 -0.00031 -2.66792 D117 -0.52549 0.00000 -0.00025 -0.00011 -0.00036 -0.52585 D118 1.49517 0.00000 -0.00023 -0.00011 -0.00034 1.49484 D119 -0.48261 -0.00001 -0.00017 -0.00014 -0.00030 -0.48291 D120 1.65951 0.00000 -0.00017 -0.00018 -0.00035 1.65916 D121 -2.60301 0.00000 -0.00015 -0.00018 -0.00033 -2.60334 D122 1.65866 0.00000 -0.00017 -0.00007 -0.00024 1.65842 D123 -2.48240 0.00000 -0.00018 -0.00011 -0.00029 -2.48269 D124 -0.46174 0.00000 -0.00015 -0.00012 -0.00027 -0.46201 D125 -0.95980 0.00000 -0.00008 -0.00062 -0.00070 -0.96049 D126 -3.03720 0.00000 -0.00008 -0.00062 -0.00069 -3.03789 D127 1.11670 0.00000 -0.00010 -0.00063 -0.00073 1.11598 D128 -2.97542 0.00000 -0.00007 -0.00057 -0.00064 -2.97605 D129 1.23037 0.00000 -0.00006 -0.00057 -0.00063 1.22973 D130 -0.89892 0.00000 -0.00008 -0.00058 -0.00066 -0.89958 D131 1.16492 -0.00001 -0.00013 -0.00063 -0.00076 1.16416 D132 -0.91248 -0.00001 -0.00012 -0.00063 -0.00075 -0.91323 D133 -3.04177 -0.00001 -0.00014 -0.00064 -0.00078 -3.04255 D134 -0.48563 0.00000 0.00019 -0.00026 -0.00007 -0.48570 D135 1.62638 -0.00001 0.00022 -0.00028 -0.00007 1.62631 D136 -2.62718 -0.00001 0.00018 -0.00029 -0.00010 -2.62728 D137 -2.62431 0.00001 0.00014 -0.00006 0.00008 -2.62423 D138 -0.51230 0.00001 0.00017 -0.00009 0.00009 -0.51221 D139 1.51732 0.00001 0.00014 -0.00009 0.00005 1.51738 D140 1.67499 0.00000 0.00016 -0.00013 0.00002 1.67501 D141 -2.49618 0.00000 0.00019 -0.00016 0.00003 -2.49616 D142 -0.46656 0.00000 0.00015 -0.00016 -0.00001 -0.46657 D143 2.79656 0.00001 -0.00001 0.00004 0.00003 2.79658 D144 -1.31659 0.00000 -0.00001 -0.00007 -0.00007 -1.31667 D145 0.71174 0.00001 0.00000 0.00000 0.00000 0.71174 D146 -2.43926 0.00000 0.00008 0.00018 0.00026 -2.43899 D147 1.67466 0.00001 0.00013 0.00010 0.00023 1.67489 D148 -0.38162 0.00000 0.00010 0.00006 0.00016 -0.38145 D149 1.08487 0.00000 -0.00025 0.00009 -0.00016 1.08471 D150 -3.07382 -0.00001 -0.00024 0.00007 -0.00017 -3.07400 D151 -1.06107 0.00000 -0.00025 0.00010 -0.00014 -1.06121 D152 -1.03291 0.00000 -0.00027 0.00010 -0.00017 -1.03308 D153 1.09158 0.00000 -0.00026 0.00008 -0.00018 1.09140 D154 3.10434 0.00000 -0.00026 0.00011 -0.00015 3.10419 D155 -3.06408 0.00000 -0.00018 0.00009 -0.00009 -3.06417 D156 -0.93959 0.00000 -0.00017 0.00007 -0.00010 -0.93969 D157 1.07317 0.00001 -0.00017 0.00010 -0.00007 1.07310 D158 -0.55791 0.00001 0.00025 0.00010 0.00035 -0.55756 D159 -2.72221 0.00000 0.00023 0.00019 0.00043 -2.72178 D160 1.55406 0.00000 0.00021 0.00014 0.00036 1.55441 D161 -2.68092 0.00000 0.00024 0.00008 0.00032 -2.68060 D162 1.43797 0.00000 0.00022 0.00017 0.00040 1.43836 D163 -0.56895 0.00000 0.00020 0.00012 0.00033 -0.56863 D164 1.57261 0.00000 0.00027 0.00009 0.00036 1.57297 D165 -0.59169 0.00000 0.00025 0.00019 0.00044 -0.59125 D166 -2.59861 0.00000 0.00023 0.00014 0.00037 -2.59824 D167 -0.89018 0.00000 -0.00016 -0.00003 -0.00019 -0.89037 D168 -2.98984 0.00000 -0.00020 0.00003 -0.00017 -2.99001 D169 1.23140 -0.00001 -0.00025 0.00002 -0.00023 1.23117 D170 0.70561 0.00000 0.00023 0.00010 0.00032 0.70593 D171 -1.37256 0.00000 0.00025 0.00004 0.00029 -1.37227 D172 2.79791 0.00000 0.00029 -0.00003 0.00026 2.79817 D173 2.76834 0.00000 0.00033 -0.00004 0.00030 2.76863 D174 0.69017 0.00000 0.00036 -0.00010 0.00026 0.69043 D175 -1.42255 0.00000 0.00040 -0.00017 0.00024 -1.42231 D176 -1.39770 0.00000 0.00036 -0.00002 0.00034 -1.39736 D177 2.80732 0.00000 0.00039 -0.00008 0.00030 2.80762 D178 0.69460 0.00000 0.00043 -0.00015 0.00028 0.69488 D179 -0.18203 0.00000 -0.00021 -0.00010 -0.00031 -0.18234 D180 1.92374 0.00000 -0.00027 -0.00004 -0.00031 1.92343 D181 -2.30233 0.00000 -0.00029 -0.00004 -0.00032 -2.30266 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001386 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-7.284071D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5592 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5512 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5186 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,5) 1.573 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5712 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5286 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3395 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5492 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5339 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5483 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0932 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0964 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2261 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5612 -DE/DX = -0.0001 ! ! R20 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R21 R(9,11) 1.4984 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5711 -DE/DX = 0.0 ! ! R23 R(11,33) 1.091 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0927 -DE/DX = 0.0 ! ! R25 R(12,13) 1.5763 -DE/DX = 0.0 ! ! R26 R(12,14) 1.5803 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0938 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5509 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5604 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5597 -DE/DX = 0.0 ! ! R31 R(14,20) 1.863 -DE/DX = 0.0 ! ! R32 R(14,23) 1.9024 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5293 -DE/DX = 0.0 ! ! R34 R(15,35) 1.0934 -DE/DX = 0.0 ! ! R35 R(15,36) 1.0915 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5443 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0949 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0957 -DE/DX = 0.0 ! ! R39 R(17,39) 1.0854 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0957 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0959 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0884 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0914 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8271 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5277 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0933 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0928 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8469 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0921 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0934 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0914 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0954 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0947 -DE/DX = 0.0 ! ! R54 R(25,51) 1.0878 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0958 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.6667 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.0403 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.8416 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.0579 -DE/DX = 0.0 ! ! A5 A(3,1,27) 112.031 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.2824 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.0057 -DE/DX = 0.0 ! ! A8 A(1,2,28) 113.129 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.9684 -DE/DX = 0.0 ! ! A10 A(4,2,28) 113.331 -DE/DX = 0.0 ! ! A11 A(4,2,29) 110.4444 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.0688 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.527 -DE/DX = 0.0 ! ! A14 A(1,3,6) 113.5071 -DE/DX = 0.0 ! ! A15 A(1,3,30) 110.4015 -DE/DX = 0.0 ! ! A16 A(5,3,6) 114.6137 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.4451 -DE/DX = 0.0 ! ! A18 A(6,3,30) 105.4449 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.3696 -DE/DX = 0.0 ! ! A20 A(2,4,9) 126.241 -DE/DX = 0.0 ! ! A21 A(5,4,9) 124.0776 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.3994 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.453 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.5404 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.5423 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.9707 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.7399 -DE/DX = 0.0 ! ! A28 A(3,6,7) 122.6274 -DE/DX = 0.0 ! ! A29 A(3,6,31) 107.4256 -DE/DX = 0.0 ! ! A30 A(3,6,32) 107.4866 -DE/DX = 0.0 ! ! A31 A(7,6,31) 102.8676 -DE/DX = 0.0 ! ! A32 A(7,6,32) 108.4587 -DE/DX = 0.0 ! ! A33 A(31,6,32) 107.0181 -DE/DX = 0.0 ! ! A34 A(6,7,8) 118.1345 -DE/DX = 0.0001 ! ! A35 A(6,7,13) 124.062 -DE/DX = 0.0 ! ! A36 A(8,7,13) 116.4545 -DE/DX = -0.0001 ! ! A37 A(4,9,10) 118.2523 -DE/DX = 0.0 ! ! A38 A(4,9,11) 126.3674 -DE/DX = 0.0 ! ! A39 A(10,9,11) 114.804 -DE/DX = 0.0 ! ! A40 A(9,11,12) 111.9551 -DE/DX = 0.0 ! ! A41 A(9,11,33) 111.0046 -DE/DX = 0.0 ! ! A42 A(9,11,34) 109.6482 -DE/DX = 0.0 ! ! A43 A(12,11,33) 110.616 -DE/DX = 0.0 ! ! A44 A(12,11,34) 106.7509 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.6327 -DE/DX = 0.0 ! ! A46 A(11,12,13) 113.4127 -DE/DX = 0.0 ! ! A47 A(11,12,14) 112.2192 -DE/DX = 0.0 ! ! A48 A(11,12,19) 105.8148 -DE/DX = 0.0 ! ! A49 A(13,12,14) 111.0663 -DE/DX = 0.0 ! ! A50 A(13,12,19) 106.0805 -DE/DX = 0.0 ! ! A51 A(14,12,19) 107.7517 -DE/DX = 0.0 ! ! A52 A(7,13,12) 109.2162 -DE/DX = 0.0 ! ! A53 A(7,13,17) 115.4956 -DE/DX = 0.0 ! ! A54 A(7,13,18) 100.5224 -DE/DX = 0.0 ! ! A55 A(12,13,17) 111.2187 -DE/DX = 0.0 ! ! A56 A(12,13,18) 111.0688 -DE/DX = 0.0 ! ! A57 A(17,13,18) 108.8495 -DE/DX = 0.0 ! ! A58 A(12,14,15) 112.4352 -DE/DX = 0.0 ! ! A59 A(12,14,20) 109.3258 -DE/DX = 0.0 ! ! A60 A(12,14,23) 111.6072 -DE/DX = 0.0 ! ! A61 A(15,14,20) 110.6146 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.3046 -DE/DX = 0.0 ! ! A63 A(20,14,23) 104.2497 -DE/DX = 0.0 ! ! A64 A(14,15,16) 112.1619 -DE/DX = 0.0 ! ! A65 A(14,15,35) 109.48 -DE/DX = 0.0 ! ! A66 A(14,15,36) 109.492 -DE/DX = 0.0 ! ! A67 A(16,15,35) 108.9057 -DE/DX = 0.0 ! ! A68 A(16,15,36) 110.2311 -DE/DX = 0.0 ! ! A69 A(35,15,36) 106.3998 -DE/DX = 0.0 ! ! A70 A(15,16,17) 112.1765 -DE/DX = 0.0 ! ! A71 A(15,16,37) 109.373 -DE/DX = 0.0 ! ! A72 A(15,16,38) 109.0874 -DE/DX = 0.0 ! ! A73 A(17,16,37) 109.521 -DE/DX = 0.0 ! ! A74 A(17,16,38) 110.6457 -DE/DX = 0.0 ! ! A75 A(37,16,38) 105.8332 -DE/DX = 0.0 ! ! A76 A(13,17,16) 113.6195 -DE/DX = 0.0 ! ! A77 A(13,17,39) 110.9531 -DE/DX = 0.0 ! ! A78 A(13,17,40) 108.3117 -DE/DX = 0.0 ! ! A79 A(16,17,39) 108.627 -DE/DX = 0.0 ! ! A80 A(16,17,40) 109.1761 -DE/DX = 0.0 ! ! A81 A(39,17,40) 105.8532 -DE/DX = 0.0 ! ! A82 A(13,18,41) 109.5644 -DE/DX = 0.0 ! ! A83 A(13,18,42) 112.3262 -DE/DX = 0.0 ! ! A84 A(13,18,43) 110.687 -DE/DX = 0.0 ! ! A85 A(41,18,42) 107.2004 -DE/DX = 0.0 ! ! A86 A(41,18,43) 107.9826 -DE/DX = 0.0 ! ! A87 A(42,18,43) 108.9281 -DE/DX = 0.0 ! ! A88 A(14,20,21) 94.0001 -DE/DX = 0.0 ! ! A89 A(20,21,22) 107.8089 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.9456 -DE/DX = 0.0 ! ! A91 A(20,21,45) 109.7632 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.2704 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.439 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.547 -DE/DX = 0.0 ! ! A95 A(21,22,23) 110.0304 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.5142 -DE/DX = 0.0 ! ! A97 A(21,22,47) 110.986 -DE/DX = 0.0 ! ! A98 A(23,22,46) 107.9091 -DE/DX = 0.0 ! ! A99 A(23,22,47) 108.3206 -DE/DX = 0.0 ! ! A100 A(46,22,47) 108.9975 -DE/DX = 0.0 ! ! A101 A(14,23,22) 98.2982 -DE/DX = 0.0 ! ! A102 A(5,24,48) 114.1059 -DE/DX = 0.0 ! ! A103 A(5,24,49) 110.0445 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.5719 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.6372 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.4344 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.8311 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.4093 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.1609 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.3532 -DE/DX = 0.0 ! ! A111 A(51,25,52) 108.3764 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.9804 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.3627 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.6307 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -121.0975 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 119.8232 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -117.089 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 120.1829 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) 1.1035 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 123.7023 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) 0.9742 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -118.1052 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -32.3545 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 91.8336 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -150.0268 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 87.0282 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -148.7837 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -30.6442 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -154.9549 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -30.7668 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 87.3728 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 31.2114 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -128.7357 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 153.8043 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -6.1428 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -87.3478 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 112.7051 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 49.0284 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -67.4738 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 171.9813 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -74.4221 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 169.0756 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 48.5307 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 166.6698 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 50.1675 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -70.3774 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -83.0631 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) 158.3763 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 43.5103 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 34.2877 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -84.2729 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) 160.861 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) 155.9687 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 37.4081 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -77.4579 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -49.85 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 64.9381 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -170.9274 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 110.6451 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -134.5668 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -10.4323 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 173.2906 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 2.4827 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 16.6936 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -154.1144 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 57.6054 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -63.4983 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) 178.0993 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -47.6748 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -168.7786 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 72.8191 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -177.29 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 61.6062 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -56.7961 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -53.8109 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -175.473 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 66.7588 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 56.5792 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -65.083 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 177.1489 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -176.3901 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.9477 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -55.8204 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) -97.6034 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) 96.1524 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) 23.126 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) -143.1182 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) 136.2516 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) -29.9926 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) -138.3573 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -12.1396 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 104.7736 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) 55.1879 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) -178.5944 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) -61.6812 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 105.859 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -18.2961 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -135.8543 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -65.2234 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 170.6216 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 53.0634 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -51.4379 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -178.3072 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 64.4341 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 72.934 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -53.9353 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -171.1941 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -171.4333 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 61.6974 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -55.5614 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) 61.8024 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -66.8296 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 171.7725 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) -170.725 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) 60.643 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -60.7549 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -53.9125 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 177.4556 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) 56.0576 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 96.916 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -139.8228 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) -25.0221 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) -31.204 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 92.0572 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -153.1421 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -146.988 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) -23.7268 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 91.074 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -152.8429 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) -30.1084 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 85.6672 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -27.6514 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 95.0831 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -149.1414 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 95.0344 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -142.2311 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) -26.4556 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -54.9923 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -174.0185 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 63.9823 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) -170.479 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 70.4948 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -51.5044 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 66.745 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -52.2812 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) -174.2805 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) -27.8246 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 93.1848 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -150.5265 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -150.3618 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) -29.3524 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 86.9363 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 95.9698 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -143.0207 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) -26.7321 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 160.2309 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -75.4351 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 40.7797 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -139.7591 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 95.9508 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -21.865 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 62.1587 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) -176.1171 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -60.7946 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -59.1811 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) 62.543 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 177.8656 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) -175.5586 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) -53.8345 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) 61.4881 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -31.9656 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) -155.9711 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 89.0409 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) -153.6051 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) 82.3894 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) -32.5986 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) 90.1041 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) -33.9013 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -148.8893 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -51.0035 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -171.3052 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 70.554 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 40.4282 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -78.6419 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 160.3082 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 158.614 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 39.5439 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -81.506 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -80.0823 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 160.8476 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 39.7977 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -10.4295 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 110.2219 -DE/DX = 0.0 ! ! D181 D(47,22,23,14) -131.914 -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 3.379818 -0.307283 1.773921 2 6 0 2.504674 -1.487350 1.251688 3 6 0 3.683263 0.544464 0.513443 4 6 0 2.429421 -1.222212 -0.241730 5 6 0 3.742427 -0.539671 -0.624797 6 6 0 2.641070 1.694408 0.268354 7 6 0 1.289727 1.457347 -0.449202 8 8 0 1.214409 1.725110 -1.643297 9 6 0 1.314212 -1.173281 -0.982105 10 1 0 1.399283 -0.864491 -2.020272 11 6 0 -0.091039 -1.318209 -0.482504 12 6 0 -0.850508 0.056959 -0.457950 13 6 0 -0.059513 1.196019 0.291399 14 6 0 -2.319359 -0.081607 0.108281 15 6 0 -2.410402 0.281844 1.622279 16 6 0 -1.094150 0.025267 2.357298 17 6 0 0.059103 0.892872 1.807709 18 6 0 -0.758362 2.578964 0.106914 19 1 0 -0.924135 0.375496 -1.501713 20 16 0 -3.469741 0.988045 -0.893405 21 6 0 -4.970069 0.085464 -0.371235 22 6 0 -4.724727 -1.403980 -0.605991 23 16 0 -2.996686 -1.844012 -0.124882 24 6 0 4.970909 -1.463167 -0.429506 25 6 0 3.840828 0.032106 -2.044700 26 1 0 4.311663 -0.673729 2.211937 27 1 0 2.883628 0.276287 2.553271 28 1 0 1.526811 -1.539918 1.730661 29 1 0 2.989540 -2.450850 1.445455 30 1 0 4.652804 1.045978 0.615404 31 1 0 3.123890 2.444642 -0.363454 32 1 0 2.441626 2.169967 1.235852 33 1 0 -0.109359 -1.784811 0.503487 34 1 0 -0.652389 -1.976104 -1.150336 35 1 0 -2.675656 1.337290 1.728597 36 1 0 -3.218478 -0.287155 2.085460 37 1 0 -1.228546 0.228841 3.424695 38 1 0 -0.845028 -1.039284 2.285042 39 1 0 1.000306 0.401438 2.032811 40 1 0 0.082034 1.845594 2.348500 41 1 0 -0.106592 3.373253 0.488092 42 1 0 -1.697664 2.643652 0.652890 43 1 0 -0.948484 2.777000 -0.949353 44 1 0 -5.808022 0.448905 -0.972027 45 1 0 -5.179910 0.294791 0.680587 46 1 0 -4.852578 -1.651122 -1.662029 47 1 0 -5.412283 -2.012430 -0.012293 48 1 0 4.995546 -1.974337 0.534488 49 1 0 5.895359 -0.882652 -0.521086 50 1 0 4.979291 -2.232024 -1.208771 51 1 0 3.057526 0.750348 -2.276603 52 1 0 3.796403 -0.777517 -2.781789 53 1 0 4.807030 0.533818 -2.167937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991478 0.1476104 0.1419046 ********************************************************************** 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 -- -88.87643 -88.87171 -19.13106 -10.27552 -10.25910 Alpha occ. eigenvalues -- -10.22380 -10.22113 -10.20837 -10.20691 -10.19790 Alpha occ. eigenvalues -- -10.19752 -10.19035 -10.18758 -10.18611 -10.18521 Alpha occ. eigenvalues -- -10.18453 -10.18241 -10.18174 -10.18116 -10.17695 Alpha occ. eigenvalues -- -10.17555 -10.17126 -10.16168 -7.93744 -7.93254 Alpha occ. eigenvalues -- -5.90243 -5.89923 -5.89774 -5.89417 -5.89195 Alpha occ. eigenvalues -- -5.88702 -1.03442 -0.86721 -0.85894 -0.82639 Alpha occ. eigenvalues -- -0.78734 -0.77187 -0.75699 -0.75265 -0.73760 Alpha occ. eigenvalues -- -0.72805 -0.70370 -0.67585 -0.67270 -0.65496 Alpha occ. eigenvalues -- -0.64464 -0.61965 -0.59780 -0.59107 -0.58131 Alpha occ. eigenvalues -- -0.55517 -0.52508 -0.50992 -0.49633 -0.48515 Alpha occ. eigenvalues -- -0.48262 -0.47593 -0.47260 -0.45642 -0.45009 Alpha occ. eigenvalues -- -0.44335 -0.44210 -0.43241 -0.42516 -0.41567 Alpha occ. eigenvalues -- -0.41488 -0.40182 -0.39971 -0.39860 -0.39428 Alpha occ. eigenvalues -- -0.39205 -0.38155 -0.38050 -0.37419 -0.36841 Alpha occ. eigenvalues -- -0.36619 -0.36451 -0.35923 -0.35259 -0.34344 Alpha occ. eigenvalues -- -0.33788 -0.33495 -0.33365 -0.32631 -0.32127 Alpha occ. eigenvalues -- -0.31836 -0.31146 -0.30577 -0.30053 -0.29289 Alpha occ. eigenvalues -- -0.29116 -0.23793 -0.23626 -0.22922 -0.21915 Alpha virt. eigenvalues -- -0.01897 0.00096 0.01582 0.03516 0.06312 Alpha virt. eigenvalues -- 0.07162 0.07457 0.08945 0.09425 0.10649 Alpha virt. eigenvalues -- 0.11216 0.11569 0.12256 0.12935 0.13755 Alpha virt. eigenvalues -- 0.14120 0.14382 0.14928 0.15180 0.15618 Alpha virt. eigenvalues -- 0.15886 0.16384 0.16693 0.17567 0.17755 Alpha virt. eigenvalues -- 0.18058 0.18522 0.18860 0.18970 0.19183 Alpha virt. eigenvalues -- 0.19532 0.20210 0.20376 0.20845 0.21581 Alpha virt. eigenvalues -- 0.21860 0.22433 0.22871 0.23131 0.23813 Alpha virt. eigenvalues -- 0.24056 0.24620 0.24966 0.25377 0.26187 Alpha virt. eigenvalues -- 0.26996 0.27306 0.27749 0.28131 0.29199 Alpha virt. eigenvalues -- 0.31058 0.31511 0.32703 0.33082 0.35218 Alpha virt. eigenvalues -- 0.36047 0.36984 0.37486 0.38432 0.40082 Alpha virt. eigenvalues -- 0.40784 0.42887 0.43394 0.44384 0.45541 Alpha virt. eigenvalues -- 0.46626 0.48104 0.49169 0.50205 0.50828 Alpha virt. eigenvalues -- 0.51480 0.52056 0.53012 0.53542 0.54236 Alpha virt. eigenvalues -- 0.55153 0.55948 0.56982 0.57628 0.58441 Alpha virt. eigenvalues -- 0.58914 0.59618 0.59758 0.60813 0.62047 Alpha virt. eigenvalues -- 0.62673 0.63075 0.63217 0.64275 0.65508 Alpha virt. eigenvalues -- 0.65899 0.66714 0.67686 0.67896 0.68118 Alpha virt. eigenvalues -- 0.68175 0.69444 0.70235 0.70971 0.71720 Alpha virt. eigenvalues -- 0.72744 0.73484 0.73697 0.74288 0.76252 Alpha virt. eigenvalues -- 0.76866 0.77677 0.78940 0.79314 0.79904 Alpha virt. eigenvalues -- 0.80565 0.81731 0.82210 0.83042 0.83593 Alpha virt. eigenvalues -- 0.84127 0.84753 0.84929 0.85191 0.85458 Alpha virt. eigenvalues -- 0.85997 0.86427 0.86538 0.87186 0.87575 Alpha virt. eigenvalues -- 0.87965 0.88446 0.88794 0.89709 0.90125 Alpha virt. eigenvalues -- 0.90323 0.90904 0.91135 0.91411 0.91996 Alpha virt. eigenvalues -- 0.92376 0.93016 0.93649 0.94496 0.94798 Alpha virt. eigenvalues -- 0.95312 0.95990 0.96638 0.97440 0.97610 Alpha virt. eigenvalues -- 0.98212 0.99081 0.99799 1.00237 1.00512 Alpha virt. eigenvalues -- 1.01093 1.01384 1.03091 1.03643 1.04955 Alpha virt. eigenvalues -- 1.05430 1.06419 1.06981 1.08127 1.08764 Alpha virt. eigenvalues -- 1.10646 1.12264 1.12719 1.14062 1.16164 Alpha virt. eigenvalues -- 1.17816 1.20906 1.21422 1.22764 1.23330 Alpha virt. eigenvalues -- 1.26650 1.27357 1.29753 1.30845 1.32654 Alpha virt. eigenvalues -- 1.33980 1.35340 1.38188 1.40427 1.40789 Alpha virt. eigenvalues -- 1.41822 1.43760 1.44685 1.47335 1.47699 Alpha virt. eigenvalues -- 1.49113 1.50095 1.51624 1.52509 1.54708 Alpha virt. eigenvalues -- 1.55821 1.56567 1.58033 1.60150 1.61215 Alpha virt. eigenvalues -- 1.62285 1.63928 1.65335 1.65766 1.66681 Alpha virt. eigenvalues -- 1.68437 1.69502 1.70802 1.71791 1.72316 Alpha virt. eigenvalues -- 1.73007 1.74338 1.75929 1.76382 1.77131 Alpha virt. eigenvalues -- 1.77577 1.78782 1.80591 1.81790 1.81942 Alpha virt. eigenvalues -- 1.82645 1.84110 1.84843 1.85792 1.86687 Alpha virt. eigenvalues -- 1.87021 1.87508 1.87647 1.88714 1.89777 Alpha virt. eigenvalues -- 1.90288 1.91475 1.92317 1.93371 1.94156 Alpha virt. eigenvalues -- 1.95022 1.95602 1.96360 1.96972 1.97454 Alpha virt. eigenvalues -- 1.99193 1.99606 2.00893 2.01852 2.02489 Alpha virt. eigenvalues -- 2.03842 2.04575 2.05318 2.05442 2.05838 Alpha virt. eigenvalues -- 2.06845 2.07399 2.07939 2.08364 2.09186 Alpha virt. eigenvalues -- 2.09688 2.11853 2.12348 2.12940 2.13782 Alpha virt. eigenvalues -- 2.14443 2.14695 2.15817 2.16425 2.16772 Alpha virt. eigenvalues -- 2.17932 2.18093 2.19456 2.21640 2.22278 Alpha virt. eigenvalues -- 2.22629 2.23555 2.24445 2.25464 2.25963 Alpha virt. eigenvalues -- 2.27066 2.27991 2.28511 2.29710 2.30569 Alpha virt. eigenvalues -- 2.31373 2.32145 2.33028 2.34099 2.35091 Alpha virt. eigenvalues -- 2.36911 2.37703 2.38676 2.40001 2.40469 Alpha virt. eigenvalues -- 2.41148 2.41725 2.42064 2.43469 2.43949 Alpha virt. eigenvalues -- 2.46545 2.47038 2.47316 2.48216 2.49139 Alpha virt. eigenvalues -- 2.49689 2.49969 2.50697 2.51706 2.53082 Alpha virt. eigenvalues -- 2.53702 2.54749 2.56037 2.56957 2.58633 Alpha virt. eigenvalues -- 2.59659 2.60947 2.61338 2.62180 2.63776 Alpha virt. eigenvalues -- 2.64731 2.66069 2.66264 2.68046 2.68412 Alpha virt. eigenvalues -- 2.68791 2.69860 2.71013 2.71370 2.72887 Alpha virt. eigenvalues -- 2.73456 2.74122 2.74740 2.75784 2.76343 Alpha virt. eigenvalues -- 2.76797 2.77952 2.78798 2.79670 2.80987 Alpha virt. eigenvalues -- 2.81301 2.82403 2.83103 2.84369 2.85181 Alpha virt. eigenvalues -- 2.85986 2.86916 2.87851 2.88364 2.88791 Alpha virt. eigenvalues -- 2.90074 2.90630 2.92463 2.92821 2.94651 Alpha virt. eigenvalues -- 2.96109 2.96625 2.98031 3.00189 3.02153 Alpha virt. eigenvalues -- 3.03801 3.05023 3.08346 3.10313 3.14125 Alpha virt. eigenvalues -- 3.21372 3.22252 3.24467 3.25760 3.27227 Alpha virt. eigenvalues -- 3.29060 3.30394 3.33292 3.33830 3.35035 Alpha virt. eigenvalues -- 3.37399 3.39343 3.39692 3.43487 3.44142 Alpha virt. eigenvalues -- 3.44705 3.44769 3.45132 3.45897 3.46177 Alpha virt. eigenvalues -- 3.47241 3.49175 3.49984 3.50411 3.51681 Alpha virt. eigenvalues -- 3.54315 3.55365 3.56125 3.57823 3.59323 Alpha virt. eigenvalues -- 3.93006 4.01105 4.14286 4.21840 4.27042 Alpha virt. eigenvalues -- 4.34449 4.37620 4.40106 4.43562 4.49577 Alpha virt. eigenvalues -- 4.52855 4.56218 4.57339 4.59391 4.63022 Alpha virt. eigenvalues -- 4.68963 4.72348 4.73895 4.77971 4.81789 Alpha virt. eigenvalues -- 4.87829 4.91153 4.99004 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.203736 2 C -0.236120 3 C -0.049015 4 C 0.121872 5 C 0.000301 6 C -0.257237 7 C 0.441599 8 O -0.507240 9 C -0.164364 10 H 0.099914 11 C -0.228375 12 C -0.052807 13 C -0.003326 14 C -0.285221 15 C -0.156692 16 C -0.205324 17 C -0.189075 18 C -0.325125 19 H 0.123214 20 S 0.081908 21 C -0.338636 22 C -0.329249 23 S 0.057301 24 C -0.315073 25 C -0.342833 26 H 0.103722 27 H 0.104138 28 H 0.104525 29 H 0.113853 30 H 0.093263 31 H 0.124510 32 H 0.114466 33 H 0.105729 34 H 0.134366 35 H 0.120378 36 H 0.116932 37 H 0.105912 38 H 0.108218 39 H 0.100175 40 H 0.103151 41 H 0.105965 42 H 0.116807 43 H 0.126626 44 H 0.157838 45 H 0.155070 46 H 0.155310 47 H 0.152934 48 H 0.103828 49 H 0.103234 50 H 0.106560 51 H 0.132508 52 H 0.099158 53 H 0.094159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004125 2 C -0.017741 3 C 0.044248 4 C 0.121872 5 C 0.000301 6 C -0.018261 7 C 0.441599 8 O -0.507240 9 C -0.064450 11 C 0.011720 12 C 0.070408 13 C -0.003326 14 C -0.285221 15 C 0.080618 16 C 0.008805 17 C 0.014251 18 C 0.024273 20 S 0.081908 21 C -0.025728 22 C -0.021005 23 S 0.057301 24 C -0.001451 25 C -0.017008 Electronic spatial extent (au): = 8387.5771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -0.1793 Z= 4.3144 Tot= 4.3617 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.1825 YY= -160.8446 ZZ= -158.1530 XY= 1.2194 XZ= 3.1261 YZ= 6.3613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.8775 YY= -10.7845 ZZ= -8.0930 XY= 1.2194 XZ= 3.1261 YZ= 6.3613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.9307 YYY= 13.3204 ZZZ= 11.6558 XYY= 9.0486 XXY= -11.6749 XXZ= 3.9864 XZZ= -6.9115 YZZ= -6.6040 YYZ= 10.1667 XYZ= -2.7032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7375.1519 YYYY= -1768.9222 ZZZZ= -1429.3817 XXXY= 132.3150 XXXZ= 84.5161 YYYX= 20.2580 YYYZ= 7.1741 ZZZX= 0.8782 ZZZY= 20.6885 XXYY= -1673.0706 XXZZ= -1610.2644 YYZZ= -540.8343 XXYZ= 16.9168 YYXZ= 21.9870 ZZXY= -13.1621 N-N= 2.528786829515D+03 E-N=-8.932461113195D+03 KE= 1.640920498073D+03 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\28- Feb-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\17\\0,1\C,-1.4127191277,1.9360209433,-1. 1599505409\C,-2.3700327648,0.7253055071,-1.3810408438\C,-0.9801598095, 1.8284939259,0.3258783004\C,-2.4240134331,0.0772365945,-0.008688597\C, -2.2537419665,1.2060902283,1.0078184924\C,0.3422194195,1.006360253,0.5 356830154\C,0.3601880278,-0.5397743492,0.615413506\O,0.3734050305,-1.0 613552213,1.7249224884\C,-2.2133535661,-1.2170280726,0.2646991977\H,-2 .1749549518,-1.5229719105,1.3064785384\C,-1.8305908591,-2.2818053879,- 0.7176842367\C,-0.3224798799,-2.6984379821,-0.5745040256\C,0.670279212 9,-1.4742582417,-0.5961208765\C,0.0991657279,-3.7905344443,-1.63605068 27\C,0.7917910431,-3.1682132643,-2.8872743392\C,0.3278704367,-1.734965 636,-3.1503055479\C,0.6811501823,-0.7848607667,-1.9852849493\C,2.12275 32597,-1.9236502639,-0.2449403864\H,-0.2299337385,-3.1460390754,0.4191 848065\S,1.2146517144,-5.0419870918,-0.8233593562\C,0.9240566979,-6.31 84476636,-2.0979181242\C,-0.5860783864,-6.4679477368,-2.2736643593\S,- 1.3959230428,-4.8087212417,-2.2253014693\C,-3.4302112265,2.2136828407, 0.979057983\C,-2.0567408704,0.7986553362,2.4733972069\H,-1.9311540073, 2.8826724895,-1.3318554151\H,-0.5557333371,1.9285109267,-1.8379356818\ H,-2.0302954921,0.0483855035,-2.1651023951\H,-3.3672762039,1.064076025 6,-1.6838844084\H,-0.7735195872,2.8236884595,0.7367409717\H,0.76384550 65,1.3047474121,1.4991895603\H,1.0527240806,1.322375034,-0.2371714027\ H,-2.0467824891,-1.9669761388,-1.7396304448\H,-2.4243446905,-3.1807290 157,-0.5351168817\H,1.8755670847,-3.1688020461,-2.742163663\H,0.597407 5293,-3.7940324,-3.7601140258\H,0.7875838574,-1.3681234547,-4.07384749 7\H,-0.7523194506,-1.7360124412,-3.3339887142\H,-0.0025194858,0.057883 6433,-2.0057207938\H,1.6791406125,-0.3648326504,-2.1533691205\H,2.7552 369016,-1.0404868371,-0.1000919252\H,2.5749934606,-2.5169212001,-1.037 4498054\H,2.1342835593,-2.5018031228,0.6806249085\H,1.3771115127,-7.25 0745129,-1.7504002244\H,1.4077613799,-6.0241875294,-3.0325953555\H,-1. 0074623948,-7.0709638974,-1.4665412\H,-0.8241370772,-6.9387879593,-3.2 312962207\H,-3.7052133773,2.5493904763,-0.0223706647\H,-3.178667806,3. 1015333634,1.5693452524\H,-4.3175844014,1.7542147111,1.4261851999\H,-1 .2092494645,0.1343121331,2.627086374\H,-2.9575789596,0.302658492,2.851 8685858\H,-1.8976443903,1.6960678728,3.0814997873\\Version=ES64L-G09Re vD.01\State=1-A\HF=-1651.8717549\RMSD=3.156e-09\RMSF=1.023e-05\Dipole= 0.3719781,0.4869543,-1.602908\Quadrupole=-4.9290617,12.5097666,-7.5807 049,-2.6283288,-5.2234397,4.8997426\PG=C01 [X(C20H30O1S2)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 13 hours 56 minutes 21.9 seconds. File lengths (MBytes): RWF= 286 Int= 0 D2E= 0 Chk= 24 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 01:20:45 2014. 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" -- 17 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.4127191277,1.9360209433,-1.1599505409 C,0,-2.3700327648,0.7253055071,-1.3810408438 C,0,-0.9801598095,1.8284939259,0.3258783004 C,0,-2.4240134331,0.0772365945,-0.008688597 C,0,-2.2537419665,1.2060902283,1.0078184924 C,0,0.3422194195,1.006360253,0.5356830154 C,0,0.3601880278,-0.5397743492,0.615413506 O,0,0.3734050305,-1.0613552213,1.7249224884 C,0,-2.2133535661,-1.2170280726,0.2646991977 H,0,-2.1749549518,-1.5229719105,1.3064785384 C,0,-1.8305908591,-2.2818053879,-0.7176842367 C,0,-0.3224798799,-2.6984379821,-0.5745040256 C,0,0.6702792129,-1.4742582417,-0.5961208765 C,0,0.0991657279,-3.7905344443,-1.6360506827 C,0,0.7917910431,-3.1682132643,-2.8872743392 C,0,0.3278704367,-1.734965636,-3.1503055479 C,0,0.6811501823,-0.7848607667,-1.9852849493 C,0,2.1227532597,-1.9236502639,-0.2449403864 H,0,-0.2299337385,-3.1460390754,0.4191848065 S,0,1.2146517144,-5.0419870918,-0.8233593562 C,0,0.9240566979,-6.3184476636,-2.0979181242 C,0,-0.5860783864,-6.4679477368,-2.2736643593 S,0,-1.3959230428,-4.8087212417,-2.2253014693 C,0,-3.4302112265,2.2136828407,0.979057983 C,0,-2.0567408704,0.7986553362,2.4733972069 H,0,-1.9311540073,2.8826724895,-1.3318554151 H,0,-0.5557333371,1.9285109267,-1.8379356818 H,0,-2.0302954921,0.0483855035,-2.1651023951 H,0,-3.3672762039,1.0640760256,-1.6838844084 H,0,-0.7735195872,2.8236884595,0.7367409717 H,0,0.7638455065,1.3047474121,1.4991895603 H,0,1.0527240806,1.322375034,-0.2371714027 H,0,-2.0467824891,-1.9669761388,-1.7396304448 H,0,-2.4243446905,-3.1807290157,-0.5351168817 H,0,1.8755670847,-3.1688020461,-2.742163663 H,0,0.5974075293,-3.7940324,-3.7601140258 H,0,0.7875838574,-1.3681234547,-4.073847497 H,0,-0.7523194506,-1.7360124412,-3.3339887142 H,0,-0.0025194858,0.0578836433,-2.0057207938 H,0,1.6791406125,-0.3648326504,-2.1533691205 H,0,2.7552369016,-1.0404868371,-0.1000919252 H,0,2.5749934606,-2.5169212001,-1.0374498054 H,0,2.1342835593,-2.5018031228,0.6806249085 H,0,1.3771115127,-7.250745129,-1.7504002244 H,0,1.4077613799,-6.0241875294,-3.0325953555 H,0,-1.0074623948,-7.0709638974,-1.4665412 H,0,-0.8241370772,-6.9387879593,-3.2312962207 H,0,-3.7052133773,2.5493904763,-0.0223706647 H,0,-3.178667806,3.1015333634,1.5693452524 H,0,-4.3175844014,1.7542147111,1.4261851999 H,0,-1.2092494645,0.1343121331,2.627086374 H,0,-2.9575789596,0.302658492,2.8518685858 H,0,-1.8976443903,1.6960678728,3.0814997873 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5592 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5512 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0929 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5186 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.0901 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0959 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.573 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5712 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.0963 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5286 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3395 calculate D2E/DX2 analytically ! ! R13 R(5,24) 1.5492 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.5339 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5483 calculate D2E/DX2 analytically ! ! R16 R(6,31) 1.0932 calculate D2E/DX2 analytically ! ! R17 R(6,32) 1.0964 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.2261 calculate D2E/DX2 analytically ! ! R19 R(7,13) 1.5612 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0865 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.4984 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.5711 calculate D2E/DX2 analytically ! ! R23 R(11,33) 1.091 calculate D2E/DX2 analytically ! ! R24 R(11,34) 1.0927 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.5763 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.5803 calculate D2E/DX2 analytically ! ! R27 R(12,19) 1.0938 calculate D2E/DX2 analytically ! ! R28 R(13,17) 1.5509 calculate D2E/DX2 analytically ! ! R29 R(13,18) 1.5604 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.5597 calculate D2E/DX2 analytically ! ! R31 R(14,20) 1.863 calculate D2E/DX2 analytically ! ! R32 R(14,23) 1.9024 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.5293 calculate D2E/DX2 analytically ! ! R34 R(15,35) 1.0934 calculate D2E/DX2 analytically ! ! R35 R(15,36) 1.0915 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.5443 calculate D2E/DX2 analytically ! ! R37 R(16,37) 1.0949 calculate D2E/DX2 analytically ! ! R38 R(16,38) 1.0957 calculate D2E/DX2 analytically ! ! R39 R(17,39) 1.0854 calculate D2E/DX2 analytically ! ! R40 R(17,40) 1.0957 calculate D2E/DX2 analytically ! ! R41 R(18,41) 1.0959 calculate D2E/DX2 analytically ! ! R42 R(18,42) 1.0884 calculate D2E/DX2 analytically ! ! R43 R(18,43) 1.0914 calculate D2E/DX2 analytically ! ! R44 R(20,21) 1.8271 calculate D2E/DX2 analytically ! ! R45 R(21,22) 1.5277 calculate D2E/DX2 analytically ! ! R46 R(21,44) 1.0933 calculate D2E/DX2 analytically ! ! R47 R(21,45) 1.0928 calculate D2E/DX2 analytically ! ! R48 R(22,23) 1.8469 calculate D2E/DX2 analytically ! ! R49 R(22,46) 1.0921 calculate D2E/DX2 analytically ! ! R50 R(22,47) 1.0934 calculate D2E/DX2 analytically ! ! R51 R(24,48) 1.0914 calculate D2E/DX2 analytically ! ! R52 R(24,49) 1.0954 calculate D2E/DX2 analytically ! ! R53 R(24,50) 1.0947 calculate D2E/DX2 analytically ! ! R54 R(25,51) 1.0878 calculate D2E/DX2 analytically ! ! R55 R(25,52) 1.0958 calculate D2E/DX2 analytically ! ! R56 R(25,53) 1.0957 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.6667 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.0403 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 112.8416 calculate D2E/DX2 analytically ! ! A4 A(3,1,26) 110.0579 calculate D2E/DX2 analytically ! ! A5 A(3,1,27) 112.031 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.2824 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 103.0057 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 113.129 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 110.9684 calculate D2E/DX2 analytically ! ! A10 A(4,2,28) 113.331 calculate D2E/DX2 analytically ! ! A11 A(4,2,29) 110.4444 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 106.0688 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 102.527 calculate D2E/DX2 analytically ! ! A14 A(1,3,6) 113.5071 calculate D2E/DX2 analytically ! ! A15 A(1,3,30) 110.4015 calculate D2E/DX2 analytically ! ! A16 A(5,3,6) 114.6137 calculate D2E/DX2 analytically ! ! A17 A(5,3,30) 110.4451 calculate D2E/DX2 analytically ! ! A18 A(6,3,30) 105.4449 calculate D2E/DX2 analytically ! ! A19 A(2,4,5) 106.3696 calculate D2E/DX2 analytically ! ! A20 A(2,4,9) 126.241 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 124.0776 calculate D2E/DX2 analytically ! ! A22 A(3,5,4) 95.3994 calculate D2E/DX2 analytically ! ! A23 A(3,5,24) 110.453 calculate D2E/DX2 analytically ! ! A24 A(3,5,25) 114.5404 calculate D2E/DX2 analytically ! ! A25 A(4,5,24) 112.5423 calculate D2E/DX2 analytically ! ! A26 A(4,5,25) 116.9707 calculate D2E/DX2 analytically ! ! A27 A(24,5,25) 106.7399 calculate D2E/DX2 analytically ! ! A28 A(3,6,7) 122.6274 calculate D2E/DX2 analytically ! ! A29 A(3,6,31) 107.4256 calculate D2E/DX2 analytically ! ! A30 A(3,6,32) 107.4866 calculate D2E/DX2 analytically ! ! A31 A(7,6,31) 102.8676 calculate D2E/DX2 analytically ! ! A32 A(7,6,32) 108.4587 calculate D2E/DX2 analytically ! ! A33 A(31,6,32) 107.0181 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 118.1345 calculate D2E/DX2 analytically ! ! A35 A(6,7,13) 124.062 calculate D2E/DX2 analytically ! ! A36 A(8,7,13) 116.4545 calculate D2E/DX2 analytically ! ! A37 A(4,9,10) 118.2523 calculate D2E/DX2 analytically ! ! A38 A(4,9,11) 126.3674 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 114.804 calculate D2E/DX2 analytically ! ! A40 A(9,11,12) 111.9551 calculate D2E/DX2 analytically ! ! A41 A(9,11,33) 111.0046 calculate D2E/DX2 analytically ! ! A42 A(9,11,34) 109.6482 calculate D2E/DX2 analytically ! ! A43 A(12,11,33) 110.616 calculate D2E/DX2 analytically ! ! A44 A(12,11,34) 106.7509 calculate D2E/DX2 analytically ! ! A45 A(33,11,34) 106.6327 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 113.4127 calculate D2E/DX2 analytically ! ! A47 A(11,12,14) 112.2192 calculate D2E/DX2 analytically ! ! A48 A(11,12,19) 105.8148 calculate D2E/DX2 analytically ! ! A49 A(13,12,14) 111.0663 calculate D2E/DX2 analytically ! ! A50 A(13,12,19) 106.0805 calculate D2E/DX2 analytically ! ! A51 A(14,12,19) 107.7517 calculate D2E/DX2 analytically ! ! A52 A(7,13,12) 109.2162 calculate D2E/DX2 analytically ! ! A53 A(7,13,17) 115.4956 calculate D2E/DX2 analytically ! ! A54 A(7,13,18) 100.5224 calculate D2E/DX2 analytically ! ! A55 A(12,13,17) 111.2187 calculate D2E/DX2 analytically ! ! A56 A(12,13,18) 111.0688 calculate D2E/DX2 analytically ! ! A57 A(17,13,18) 108.8495 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 112.4352 calculate D2E/DX2 analytically ! ! A59 A(12,14,20) 109.3258 calculate D2E/DX2 analytically ! ! A60 A(12,14,23) 111.6072 calculate D2E/DX2 analytically ! ! A61 A(15,14,20) 110.6146 calculate D2E/DX2 analytically ! ! A62 A(15,14,23) 108.3046 calculate D2E/DX2 analytically ! ! A63 A(20,14,23) 104.2497 calculate D2E/DX2 analytically ! ! A64 A(14,15,16) 112.1619 calculate D2E/DX2 analytically ! ! A65 A(14,15,35) 109.48 calculate D2E/DX2 analytically ! ! A66 A(14,15,36) 109.492 calculate D2E/DX2 analytically ! ! A67 A(16,15,35) 108.9057 calculate D2E/DX2 analytically ! ! A68 A(16,15,36) 110.2311 calculate D2E/DX2 analytically ! ! A69 A(35,15,36) 106.3998 calculate D2E/DX2 analytically ! ! A70 A(15,16,17) 112.1765 calculate D2E/DX2 analytically ! ! A71 A(15,16,37) 109.373 calculate D2E/DX2 analytically ! ! A72 A(15,16,38) 109.0874 calculate D2E/DX2 analytically ! ! A73 A(17,16,37) 109.521 calculate D2E/DX2 analytically ! ! A74 A(17,16,38) 110.6457 calculate D2E/DX2 analytically ! ! A75 A(37,16,38) 105.8332 calculate D2E/DX2 analytically ! ! A76 A(13,17,16) 113.6195 calculate D2E/DX2 analytically ! ! A77 A(13,17,39) 110.9531 calculate D2E/DX2 analytically ! ! A78 A(13,17,40) 108.3117 calculate D2E/DX2 analytically ! ! A79 A(16,17,39) 108.627 calculate D2E/DX2 analytically ! ! A80 A(16,17,40) 109.1761 calculate D2E/DX2 analytically ! ! A81 A(39,17,40) 105.8532 calculate D2E/DX2 analytically ! ! A82 A(13,18,41) 109.5644 calculate D2E/DX2 analytically ! ! A83 A(13,18,42) 112.3262 calculate D2E/DX2 analytically ! ! A84 A(13,18,43) 110.687 calculate D2E/DX2 analytically ! ! A85 A(41,18,42) 107.2004 calculate D2E/DX2 analytically ! ! A86 A(41,18,43) 107.9826 calculate D2E/DX2 analytically ! ! A87 A(42,18,43) 108.9281 calculate D2E/DX2 analytically ! ! A88 A(14,20,21) 94.0001 calculate D2E/DX2 analytically ! ! A89 A(20,21,22) 107.8089 calculate D2E/DX2 analytically ! ! A90 A(20,21,44) 107.9456 calculate D2E/DX2 analytically ! ! A91 A(20,21,45) 109.7632 calculate D2E/DX2 analytically ! ! A92 A(22,21,44) 111.2704 calculate D2E/DX2 analytically ! ! A93 A(22,21,45) 111.439 calculate D2E/DX2 analytically ! ! A94 A(44,21,45) 108.547 calculate D2E/DX2 analytically ! ! A95 A(21,22,23) 110.0304 calculate D2E/DX2 analytically ! ! A96 A(21,22,46) 110.5142 calculate D2E/DX2 analytically ! ! A97 A(21,22,47) 110.986 calculate D2E/DX2 analytically ! ! A98 A(23,22,46) 107.9091 calculate D2E/DX2 analytically ! ! A99 A(23,22,47) 108.3206 calculate D2E/DX2 analytically ! ! A100 A(46,22,47) 108.9975 calculate D2E/DX2 analytically ! ! A101 A(14,23,22) 98.2982 calculate D2E/DX2 analytically ! ! A102 A(5,24,48) 114.1059 calculate D2E/DX2 analytically ! ! A103 A(5,24,49) 110.0445 calculate D2E/DX2 analytically ! ! A104 A(5,24,50) 109.5719 calculate D2E/DX2 analytically ! ! A105 A(48,24,49) 107.6372 calculate D2E/DX2 analytically ! ! A106 A(48,24,50) 107.4344 calculate D2E/DX2 analytically ! ! A107 A(49,24,50) 107.8311 calculate D2E/DX2 analytically ! ! A108 A(5,25,51) 113.4093 calculate D2E/DX2 analytically ! ! A109 A(5,25,52) 110.1609 calculate D2E/DX2 analytically ! ! A110 A(5,25,53) 109.3532 calculate D2E/DX2 analytically ! ! A111 A(51,25,52) 108.3764 calculate D2E/DX2 analytically ! ! A112 A(51,25,53) 107.9804 calculate D2E/DX2 analytically ! ! A113 A(52,25,53) 107.3627 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 1.6307 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,28) -121.0975 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,29) 119.8232 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,4) -117.089 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,28) 120.1829 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,29) 1.1035 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,4) 123.7023 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,28) 0.9742 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,29) -118.1052 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) -32.3545 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,6) 91.8336 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,30) -150.0268 calculate D2E/DX2 analytically ! ! D13 D(26,1,3,5) 87.0282 calculate D2E/DX2 analytically ! ! D14 D(26,1,3,6) -148.7837 calculate D2E/DX2 analytically ! ! D15 D(26,1,3,30) -30.6442 calculate D2E/DX2 analytically ! ! D16 D(27,1,3,5) -154.9549 calculate D2E/DX2 analytically ! ! D17 D(27,1,3,6) -30.7668 calculate D2E/DX2 analytically ! ! D18 D(27,1,3,30) 87.3728 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 31.2114 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -128.7357 calculate D2E/DX2 analytically ! ! D21 D(28,2,4,5) 153.8043 calculate D2E/DX2 analytically ! ! D22 D(28,2,4,9) -6.1428 calculate D2E/DX2 analytically ! ! D23 D(29,2,4,5) -87.3478 calculate D2E/DX2 analytically ! ! D24 D(29,2,4,9) 112.7051 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,4) 49.0284 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,24) -67.4738 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,25) 171.9813 calculate D2E/DX2 analytically ! ! D28 D(6,3,5,4) -74.4221 calculate D2E/DX2 analytically ! ! D29 D(6,3,5,24) 169.0756 calculate D2E/DX2 analytically ! ! D30 D(6,3,5,25) 48.5307 calculate D2E/DX2 analytically ! ! D31 D(30,3,5,4) 166.6698 calculate D2E/DX2 analytically ! ! D32 D(30,3,5,24) 50.1675 calculate D2E/DX2 analytically ! ! D33 D(30,3,5,25) -70.3774 calculate D2E/DX2 analytically ! ! D34 D(1,3,6,7) -83.0631 calculate D2E/DX2 analytically ! ! D35 D(1,3,6,31) 158.3763 calculate D2E/DX2 analytically ! ! D36 D(1,3,6,32) 43.5103 calculate D2E/DX2 analytically ! ! D37 D(5,3,6,7) 34.2877 calculate D2E/DX2 analytically ! ! D38 D(5,3,6,31) -84.2729 calculate D2E/DX2 analytically ! ! D39 D(5,3,6,32) 160.861 calculate D2E/DX2 analytically ! ! D40 D(30,3,6,7) 155.9687 calculate D2E/DX2 analytically ! ! D41 D(30,3,6,31) 37.4081 calculate D2E/DX2 analytically ! ! D42 D(30,3,6,32) -77.4579 calculate D2E/DX2 analytically ! ! D43 D(2,4,5,3) -49.85 calculate D2E/DX2 analytically ! ! D44 D(2,4,5,24) 64.9381 calculate D2E/DX2 analytically ! ! D45 D(2,4,5,25) -170.9274 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,3) 110.6451 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,24) -134.5668 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,25) -10.4323 calculate D2E/DX2 analytically ! ! D49 D(2,4,9,10) 173.2906 calculate D2E/DX2 analytically ! ! D50 D(2,4,9,11) 2.4827 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) 16.6936 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -154.1144 calculate D2E/DX2 analytically ! ! D53 D(3,5,24,48) 57.6054 calculate D2E/DX2 analytically ! ! D54 D(3,5,24,49) -63.4983 calculate D2E/DX2 analytically ! ! D55 D(3,5,24,50) 178.0993 calculate D2E/DX2 analytically ! ! D56 D(4,5,24,48) -47.6748 calculate D2E/DX2 analytically ! ! D57 D(4,5,24,49) -168.7786 calculate D2E/DX2 analytically ! ! D58 D(4,5,24,50) 72.8191 calculate D2E/DX2 analytically ! ! D59 D(25,5,24,48) -177.29 calculate D2E/DX2 analytically ! ! D60 D(25,5,24,49) 61.6062 calculate D2E/DX2 analytically ! ! D61 D(25,5,24,50) -56.7961 calculate D2E/DX2 analytically ! ! D62 D(3,5,25,51) -53.8109 calculate D2E/DX2 analytically ! ! D63 D(3,5,25,52) -175.473 calculate D2E/DX2 analytically ! ! D64 D(3,5,25,53) 66.7588 calculate D2E/DX2 analytically ! ! D65 D(4,5,25,51) 56.5792 calculate D2E/DX2 analytically ! ! D66 D(4,5,25,52) -65.083 calculate D2E/DX2 analytically ! ! D67 D(4,5,25,53) 177.1489 calculate D2E/DX2 analytically ! ! D68 D(24,5,25,51) -176.3901 calculate D2E/DX2 analytically ! ! D69 D(24,5,25,52) 61.9477 calculate D2E/DX2 analytically ! ! D70 D(24,5,25,53) -55.8204 calculate D2E/DX2 analytically ! ! D71 D(3,6,7,8) -97.6034 calculate D2E/DX2 analytically ! ! D72 D(3,6,7,13) 96.1524 calculate D2E/DX2 analytically ! ! D73 D(31,6,7,8) 23.126 calculate D2E/DX2 analytically ! ! D74 D(31,6,7,13) -143.1182 calculate D2E/DX2 analytically ! ! D75 D(32,6,7,8) 136.2516 calculate D2E/DX2 analytically ! ! D76 D(32,6,7,13) -29.9926 calculate D2E/DX2 analytically ! ! D77 D(6,7,13,12) -138.3573 calculate D2E/DX2 analytically ! ! D78 D(6,7,13,17) -12.1396 calculate D2E/DX2 analytically ! ! D79 D(6,7,13,18) 104.7736 calculate D2E/DX2 analytically ! ! D80 D(8,7,13,12) 55.1879 calculate D2E/DX2 analytically ! ! D81 D(8,7,13,17) -178.5944 calculate D2E/DX2 analytically ! ! D82 D(8,7,13,18) -61.6812 calculate D2E/DX2 analytically ! ! D83 D(4,9,11,12) 105.859 calculate D2E/DX2 analytically ! ! D84 D(4,9,11,33) -18.2961 calculate D2E/DX2 analytically ! ! D85 D(4,9,11,34) -135.8543 calculate D2E/DX2 analytically ! ! D86 D(10,9,11,12) -65.2234 calculate D2E/DX2 analytically ! ! D87 D(10,9,11,33) 170.6216 calculate D2E/DX2 analytically ! ! D88 D(10,9,11,34) 53.0634 calculate D2E/DX2 analytically ! ! D89 D(9,11,12,13) -51.4379 calculate D2E/DX2 analytically ! ! D90 D(9,11,12,14) -178.3072 calculate D2E/DX2 analytically ! ! D91 D(9,11,12,19) 64.4341 calculate D2E/DX2 analytically ! ! D92 D(33,11,12,13) 72.934 calculate D2E/DX2 analytically ! ! D93 D(33,11,12,14) -53.9353 calculate D2E/DX2 analytically ! ! D94 D(33,11,12,19) -171.1941 calculate D2E/DX2 analytically ! ! D95 D(34,11,12,13) -171.4333 calculate D2E/DX2 analytically ! ! D96 D(34,11,12,14) 61.6974 calculate D2E/DX2 analytically ! ! D97 D(34,11,12,19) -55.5614 calculate D2E/DX2 analytically ! ! D98 D(11,12,13,7) 61.8024 calculate D2E/DX2 analytically ! ! D99 D(11,12,13,17) -66.8296 calculate D2E/DX2 analytically ! ! D100 D(11,12,13,18) 171.7725 calculate D2E/DX2 analytically ! ! D101 D(14,12,13,7) -170.725 calculate D2E/DX2 analytically ! ! D102 D(14,12,13,17) 60.643 calculate D2E/DX2 analytically ! ! D103 D(14,12,13,18) -60.7549 calculate D2E/DX2 analytically ! ! D104 D(19,12,13,7) -53.9125 calculate D2E/DX2 analytically ! ! D105 D(19,12,13,17) 177.4556 calculate D2E/DX2 analytically ! ! D106 D(19,12,13,18) 56.0576 calculate D2E/DX2 analytically ! ! D107 D(11,12,14,15) 96.916 calculate D2E/DX2 analytically ! ! D108 D(11,12,14,20) -139.8228 calculate D2E/DX2 analytically ! ! D109 D(11,12,14,23) -25.0221 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,15) -31.204 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,20) 92.0572 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,23) -153.1421 calculate D2E/DX2 analytically ! ! D113 D(19,12,14,15) -146.988 calculate D2E/DX2 analytically ! ! D114 D(19,12,14,20) -23.7268 calculate D2E/DX2 analytically ! ! D115 D(19,12,14,23) 91.074 calculate D2E/DX2 analytically ! ! D116 D(7,13,17,16) -152.8429 calculate D2E/DX2 analytically ! ! D117 D(7,13,17,39) -30.1084 calculate D2E/DX2 analytically ! ! D118 D(7,13,17,40) 85.6672 calculate D2E/DX2 analytically ! ! D119 D(12,13,17,16) -27.6514 calculate D2E/DX2 analytically ! ! D120 D(12,13,17,39) 95.0831 calculate D2E/DX2 analytically ! ! D121 D(12,13,17,40) -149.1414 calculate D2E/DX2 analytically ! ! D122 D(18,13,17,16) 95.0344 calculate D2E/DX2 analytically ! ! D123 D(18,13,17,39) -142.2311 calculate D2E/DX2 analytically ! ! D124 D(18,13,17,40) -26.4556 calculate D2E/DX2 analytically ! ! D125 D(7,13,18,41) -54.9923 calculate D2E/DX2 analytically ! ! D126 D(7,13,18,42) -174.0185 calculate D2E/DX2 analytically ! ! D127 D(7,13,18,43) 63.9823 calculate D2E/DX2 analytically ! ! D128 D(12,13,18,41) -170.479 calculate D2E/DX2 analytically ! ! D129 D(12,13,18,42) 70.4948 calculate D2E/DX2 analytically ! ! D130 D(12,13,18,43) -51.5044 calculate D2E/DX2 analytically ! ! D131 D(17,13,18,41) 66.745 calculate D2E/DX2 analytically ! ! D132 D(17,13,18,42) -52.2812 calculate D2E/DX2 analytically ! ! D133 D(17,13,18,43) -174.2805 calculate D2E/DX2 analytically ! ! D134 D(12,14,15,16) -27.8246 calculate D2E/DX2 analytically ! ! D135 D(12,14,15,35) 93.1848 calculate D2E/DX2 analytically ! ! D136 D(12,14,15,36) -150.5265 calculate D2E/DX2 analytically ! ! D137 D(20,14,15,16) -150.3618 calculate D2E/DX2 analytically ! ! D138 D(20,14,15,35) -29.3524 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,36) 86.9363 calculate D2E/DX2 analytically ! ! D140 D(23,14,15,16) 95.9698 calculate D2E/DX2 analytically ! ! D141 D(23,14,15,35) -143.0207 calculate D2E/DX2 analytically ! ! D142 D(23,14,15,36) -26.7321 calculate D2E/DX2 analytically ! ! D143 D(12,14,20,21) 160.2309 calculate D2E/DX2 analytically ! ! D144 D(15,14,20,21) -75.4351 calculate D2E/DX2 analytically ! ! D145 D(23,14,20,21) 40.7797 calculate D2E/DX2 analytically ! ! D146 D(12,14,23,22) -139.7591 calculate D2E/DX2 analytically ! ! D147 D(15,14,23,22) 95.9508 calculate D2E/DX2 analytically ! ! D148 D(20,14,23,22) -21.865 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 62.1587 calculate D2E/DX2 analytically ! ! D150 D(14,15,16,37) -176.1171 calculate D2E/DX2 analytically ! ! D151 D(14,15,16,38) -60.7946 calculate D2E/DX2 analytically ! ! D152 D(35,15,16,17) -59.1811 calculate D2E/DX2 analytically ! ! D153 D(35,15,16,37) 62.543 calculate D2E/DX2 analytically ! ! D154 D(35,15,16,38) 177.8656 calculate D2E/DX2 analytically ! ! D155 D(36,15,16,17) -175.5586 calculate D2E/DX2 analytically ! ! D156 D(36,15,16,37) -53.8345 calculate D2E/DX2 analytically ! ! D157 D(36,15,16,38) 61.4881 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,13) -31.9656 calculate D2E/DX2 analytically ! ! D159 D(15,16,17,39) -155.9711 calculate D2E/DX2 analytically ! ! D160 D(15,16,17,40) 89.0409 calculate D2E/DX2 analytically ! ! D161 D(37,16,17,13) -153.6051 calculate D2E/DX2 analytically ! ! D162 D(37,16,17,39) 82.3894 calculate D2E/DX2 analytically ! ! D163 D(37,16,17,40) -32.5986 calculate D2E/DX2 analytically ! ! D164 D(38,16,17,13) 90.1041 calculate D2E/DX2 analytically ! ! D165 D(38,16,17,39) -33.9013 calculate D2E/DX2 analytically ! ! D166 D(38,16,17,40) -148.8893 calculate D2E/DX2 analytically ! ! D167 D(14,20,21,22) -51.0035 calculate D2E/DX2 analytically ! ! D168 D(14,20,21,44) -171.3052 calculate D2E/DX2 analytically ! ! D169 D(14,20,21,45) 70.554 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) 40.4282 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,46) -78.6419 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,47) 160.3082 calculate D2E/DX2 analytically ! ! D173 D(44,21,22,23) 158.614 calculate D2E/DX2 analytically ! ! D174 D(44,21,22,46) 39.5439 calculate D2E/DX2 analytically ! ! D175 D(44,21,22,47) -81.506 calculate D2E/DX2 analytically ! ! D176 D(45,21,22,23) -80.0823 calculate D2E/DX2 analytically ! ! D177 D(45,21,22,46) 160.8476 calculate D2E/DX2 analytically ! ! D178 D(45,21,22,47) 39.7977 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,14) -10.4295 calculate D2E/DX2 analytically ! ! D180 D(46,22,23,14) 110.2219 calculate D2E/DX2 analytically ! ! D181 D(47,22,23,14) -131.914 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 3.379818 -0.307283 1.773921 2 6 0 2.504674 -1.487350 1.251688 3 6 0 3.683263 0.544464 0.513443 4 6 0 2.429421 -1.222212 -0.241730 5 6 0 3.742427 -0.539671 -0.624797 6 6 0 2.641070 1.694408 0.268354 7 6 0 1.289727 1.457347 -0.449202 8 8 0 1.214409 1.725110 -1.643297 9 6 0 1.314212 -1.173281 -0.982105 10 1 0 1.399283 -0.864491 -2.020272 11 6 0 -0.091039 -1.318209 -0.482504 12 6 0 -0.850508 0.056959 -0.457950 13 6 0 -0.059513 1.196019 0.291399 14 6 0 -2.319359 -0.081607 0.108281 15 6 0 -2.410402 0.281844 1.622279 16 6 0 -1.094150 0.025267 2.357298 17 6 0 0.059103 0.892872 1.807709 18 6 0 -0.758362 2.578964 0.106914 19 1 0 -0.924135 0.375496 -1.501713 20 16 0 -3.469741 0.988045 -0.893405 21 6 0 -4.970069 0.085464 -0.371235 22 6 0 -4.724727 -1.403980 -0.605991 23 16 0 -2.996686 -1.844012 -0.124882 24 6 0 4.970909 -1.463167 -0.429506 25 6 0 3.840828 0.032106 -2.044700 26 1 0 4.311663 -0.673729 2.211937 27 1 0 2.883628 0.276287 2.553271 28 1 0 1.526811 -1.539918 1.730661 29 1 0 2.989540 -2.450850 1.445455 30 1 0 4.652804 1.045978 0.615404 31 1 0 3.123890 2.444642 -0.363454 32 1 0 2.441626 2.169967 1.235852 33 1 0 -0.109359 -1.784811 0.503487 34 1 0 -0.652389 -1.976104 -1.150336 35 1 0 -2.675656 1.337290 1.728597 36 1 0 -3.218478 -0.287155 2.085460 37 1 0 -1.228546 0.228841 3.424695 38 1 0 -0.845028 -1.039284 2.285042 39 1 0 1.000306 0.401438 2.032811 40 1 0 0.082034 1.845594 2.348500 41 1 0 -0.106592 3.373253 0.488092 42 1 0 -1.697664 2.643652 0.652890 43 1 0 -0.948484 2.777000 -0.949353 44 1 0 -5.808022 0.448905 -0.972027 45 1 0 -5.179910 0.294791 0.680587 46 1 0 -4.852578 -1.651122 -1.662029 47 1 0 -5.412283 -2.012430 -0.012293 48 1 0 4.995546 -1.974337 0.534488 49 1 0 5.895359 -0.882652 -0.521086 50 1 0 4.979291 -2.232024 -1.208771 51 1 0 3.057526 0.750348 -2.276603 52 1 0 3.796403 -0.777517 -2.781789 53 1 0 4.807030 0.533818 -2.167937 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991478 0.1476104 0.1419046 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 2528.8681475608 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 = 2528.7868295153 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= 1.37D-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= 26231547. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 3.26D-15 for 1751 184. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1751 184. Error on total polarization charges = 0.01154 SCF Done: E(RB3LYP) = -1651.87175489 A.U. after 1 cycles NFock= 1 Conv=0.16D-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= 8.58D+01 1.60D+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= 1.86D-01 2.37D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 2.27D-03 2.33D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 1.06D-05 7.44D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 3.77D-08 4.08D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 1.11D-10 2.00D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 3.14D-13 9.23D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-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 = 159.9359 Anisotropy = 24.2048 XX= 148.7041 YX= 8.2257 ZX= -7.3180 XY= 6.2615 YY= 165.3445 ZY= -8.4810 XZ= -5.6556 YZ= -5.6717 ZZ= 165.7591 Eigenvalues: 145.2350 158.5003 176.0724 2 C Isotropic = 165.7814 Anisotropy = 21.4346 XX= 152.7536 YX= 2.5019 ZX= 6.9313 XY= 11.7116 YY= 167.2723 ZY= 2.2553 XZ= 2.0651 YZ= 4.7921 ZZ= 177.3183 Eigenvalues: 149.5518 167.7212 180.0711 3 C Isotropic = 138.7404 Anisotropy = 25.6584 XX= 136.2293 YX= -2.9521 ZX= -3.4209 XY= 6.6384 YY= 141.7346 ZY= 13.8725 XZ= 3.3845 YZ= 17.4458 ZZ= 138.2574 Eigenvalues: 124.1125 136.2627 155.8460 4 C Isotropic = 47.0516 Anisotropy = 140.9680 XX= 29.3926 YX= -20.5252 ZX= 28.6214 XY= -22.8474 YY= 120.2882 ZY= 49.6470 XZ= 23.2426 YZ= 57.8444 ZZ= -8.5262 Eigenvalues: -42.2407 42.3652 141.0302 5 C Isotropic = 140.2930 Anisotropy = 10.5841 XX= 135.3588 YX= 7.7182 ZX= -9.9369 XY= 0.3545 YY= 143.4095 ZY= 5.6382 XZ= -4.7629 YZ= 2.0610 ZZ= 142.1108 Eigenvalues: 128.6119 144.9181 147.3491 6 C Isotropic = 144.4289 Anisotropy = 21.4718 XX= 150.2542 YX= 0.5014 ZX= 16.8428 XY= 3.1278 YY= 147.3431 ZY= -5.3995 XZ= 10.9317 YZ= 3.3120 ZZ= 135.6895 Eigenvalues: 127.1247 147.4186 158.7435 7 C Isotropic = -24.9466 Anisotropy = 183.9783 XX= -85.3054 YX= -34.2408 ZX= -14.6661 XY= -33.3204 YY= 83.8739 ZY= 36.4010 XZ= -11.0892 YZ= 30.7607 ZZ= -73.4084 Eigenvalues: -94.5658 -77.9797 97.7056 8 O Isotropic = -252.9382 Anisotropy = 872.6733 XX= -315.9979 YX= -123.2592 ZX= 30.4773 XY= -106.2632 YY= 253.9501 ZY= 266.6909 XZ= -30.4809 YZ= 206.0244 ZZ= -696.7668 Eigenvalues: -753.9013 -333.7573 328.8440 9 C Isotropic = 66.6968 Anisotropy = 145.7511 XX= 39.0678 YX= -18.7088 ZX= 33.6581 XY= -16.7269 YY= 150.2039 ZY= 50.7814 XZ= 35.8423 YZ= 39.0314 ZZ= 10.8186 Eigenvalues: -25.3213 61.5474 163.8642 10 H Isotropic = 26.5982 Anisotropy = 7.2729 XX= 31.4402 YX= 0.3808 ZX= 0.7045 XY= -0.0478 YY= 23.9788 ZY= 1.5916 XZ= -1.0626 YZ= 2.2522 ZZ= 24.3755 Eigenvalues: 22.2386 26.1091 31.4468 11 C Isotropic = 153.5350 Anisotropy = 31.7363 XX= 169.9553 YX= -1.4138 ZX= -14.2168 XY= -7.9608 YY= 164.0405 ZY= 2.5893 XZ= -4.0711 YZ= 6.3729 ZZ= 126.6091 Eigenvalues: 124.4514 161.4611 174.6925 12 C Isotropic = 133.0849 Anisotropy = 19.9606 XX= 145.9955 YX= 6.9902 ZX= 0.5034 XY= -2.8471 YY= 130.4506 ZY= 4.9533 XZ= 1.3013 YZ= 6.6088 ZZ= 122.8086 Eigenvalues: 119.6986 133.1642 146.3920 13 C Isotropic = 137.7686 Anisotropy = 23.6787 XX= 147.2412 YX= 5.2706 ZX= -14.2917 XY= -0.4330 YY= 136.4259 ZY= 3.2675 XZ= -10.1317 YZ= 1.7242 ZZ= 129.6386 Eigenvalues: 122.5868 137.1646 153.5543 14 C Isotropic = 103.0655 Anisotropy = 44.0451 XX= 105.5282 YX= 1.1863 ZX= 8.3768 XY= 1.1468 YY= 132.2671 ZY= -2.8790 XZ= 26.7124 YZ= -3.3381 ZZ= 71.4012 Eigenvalues: 63.8299 112.9377 132.4289 15 C Isotropic = 144.5393 Anisotropy = 47.9947 XX= 116.1085 YX= 6.3125 ZX= -3.5671 XY= -5.3601 YY= 148.0844 ZY= 12.8468 XZ= 0.8597 YZ= 15.5592 ZZ= 169.4250 Eigenvalues: 116.0494 141.0328 176.5358 16 C Isotropic = 170.7134 Anisotropy = 10.7414 XX= 176.9819 YX= 1.9720 ZX= -0.9212 XY= 3.2021 YY= 163.0540 ZY= -3.6679 XZ= -0.8586 YZ= -3.1307 ZZ= 172.1044 Eigenvalues: 161.6077 172.6582 177.8743 17 C Isotropic = 163.7327 Anisotropy = 13.7135 XX= 158.6373 YX= 4.7010 ZX= 1.6459 XY= -0.3548 YY= 160.1501 ZY= -3.7343 XZ= 1.2098 YZ= -0.6918 ZZ= 172.4107 Eigenvalues: 156.7071 161.6160 172.8750 18 C Isotropic = 156.7226 Anisotropy = 35.4225 XX= 143.8388 YX= -17.3555 ZX= 3.4549 XY= -20.1287 YY= 165.5082 ZY= -10.3717 XZ= -1.2416 YZ= -8.6330 ZZ= 160.8207 Eigenvalues: 132.4845 157.3456 180.3376 19 H Isotropic = 28.7465 Anisotropy = 3.4854 XX= 30.6059 YX= -0.6736 ZX= -0.8141 XY= -0.1645 YY= 25.8380 ZY= -2.1890 XZ= -0.4508 YZ= -1.7837 ZZ= 29.7955 Eigenvalues: 24.9426 30.2268 31.0701 20 S Isotropic = 333.6924 Anisotropy = 415.6605 XX= 471.1541 YX= -147.8285 ZX= 165.8194 XY= -193.4981 YY= 266.9409 ZY= 38.3417 XZ= 103.1297 YZ= -53.3760 ZZ= 262.9821 Eigenvalues: 133.0876 257.1901 610.7994 21 C Isotropic = 147.9877 Anisotropy = 38.4851 XX= 165.7366 YX= 6.9640 ZX= -2.0483 XY= 1.2530 YY= 169.5035 ZY= -8.1510 XZ= -16.3768 YZ= -3.1305 ZZ= 108.7230 Eigenvalues: 106.8804 163.4383 173.6444 22 C Isotropic = 149.6729 Anisotropy = 31.4680 XX= 165.3478 YX= -9.0148 ZX= 11.1357 XY= 10.0730 YY= 168.9771 ZY= -1.3278 XZ= 21.2715 YZ= 4.5645 ZZ= 114.6937 Eigenvalues: 109.9204 168.4466 170.6515 23 S Isotropic = 364.6382 Anisotropy = 466.5686 XX= 386.3049 YX= 230.9871 ZX= 36.9742 XY= 188.0020 YY= 519.2193 ZY= 25.8089 XZ= -30.7969 YZ= 66.4639 ZZ= 188.3904 Eigenvalues: 174.7934 243.4372 675.6840 24 C Isotropic = 165.9151 Anisotropy = 39.5843 XX= 178.0587 YX= -19.0571 ZX= 3.8007 XY= -18.1021 YY= 167.0920 ZY= -2.6858 XZ= 1.6804 YZ= -2.5655 ZZ= 152.5945 Eigenvalues: 152.0531 153.3876 192.3046 25 C Isotropic = 172.4289 Anisotropy = 24.8039 XX= 165.5600 YX= 1.2210 ZX= -5.2412 XY= -6.6563 YY= 166.9956 ZY= -8.0168 XZ= 1.5758 YZ= -11.2308 ZZ= 184.7312 Eigenvalues: 160.6526 167.6693 188.9649 26 H Isotropic = 29.4423 Anisotropy = 9.5384 XX= 31.5116 YX= -1.7187 ZX= 4.0357 XY= -1.8615 YY= 26.0737 ZY= -1.3267 XZ= 4.2957 YZ= -1.2327 ZZ= 30.7417 Eigenvalues: 25.5370 26.9888 35.8013 27 H Isotropic = 30.0260 Anisotropy = 6.4243 XX= 30.1327 YX= -1.4006 ZX= -0.6252 XY= -0.7719 YY= 27.3967 ZY= 3.0714 XZ= -0.8493 YZ= 3.1199 ZZ= 32.5487 Eigenvalues: 25.8368 29.9324 34.3089 28 H Isotropic = 29.2572 Anisotropy = 7.9054 XX= 34.3323 YX= -0.2339 ZX= -0.4587 XY= 0.1274 YY= 26.1595 ZY= -1.2523 XZ= -1.9003 YZ= -1.4053 ZZ= 27.2800 Eigenvalues: 25.2225 28.0217 34.5275 29 H Isotropic = 29.4632 Anisotropy = 9.8929 XX= 28.6841 YX= -2.3124 ZX= 0.4824 XY= -2.4617 YY= 34.0472 ZY= -3.9282 XZ= 0.2855 YZ= -2.9948 ZZ= 25.6584 Eigenvalues: 24.3623 27.9689 36.0585 30 H Isotropic = 29.5869 Anisotropy = 7.5490 XX= 33.3007 YX= 2.3163 ZX= 0.4188 XY= 2.7332 YY= 29.3362 ZY= -0.0921 XZ= 1.5416 YZ= 0.0774 ZZ= 26.1237 Eigenvalues: 25.9462 28.1949 34.6195 31 H Isotropic = 29.1994 Anisotropy = 6.9316 XX= 28.0344 YX= -0.0242 ZX= -1.1634 XY= 1.5277 YY= 32.8324 ZY= -3.7824 XZ= 0.3063 YZ= -1.1197 ZZ= 26.7315 Eigenvalues: 25.8573 27.9205 33.8205 32 H Isotropic = 29.4157 Anisotropy = 3.5968 XX= 30.4515 YX= -0.1518 ZX= 0.1580 XY= 0.4926 YY= 30.6095 ZY= 3.6459 XZ= -1.7677 YZ= 0.9875 ZZ= 27.1860 Eigenvalues: 25.8787 30.5548 31.8136 33 H Isotropic = 29.0777 Anisotropy = 5.5697 XX= 32.3874 YX= -1.5266 ZX= -0.3248 XY= -0.7122 YY= 28.0892 ZY= -2.5325 XZ= 1.2028 YZ= -0.9855 ZZ= 26.7564 Eigenvalues: 25.5302 28.9120 32.7908 34 H Isotropic = 28.7059 Anisotropy = 7.3377 XX= 32.6435 YX= 0.2536 ZX= -0.0082 XY= 3.0799 YY= 28.0229 ZY= 4.9735 XZ= -0.1752 YZ= 4.6583 ZZ= 25.4515 Eigenvalues: 21.6434 30.8767 33.5977 35 H Isotropic = 29.2036 Anisotropy = 4.8943 XX= 28.8002 YX= -0.8738 ZX= 0.3379 XY= -2.0487 YY= 29.7719 ZY= 1.8725 XZ= -0.3131 YZ= 3.5187 ZZ= 29.0387 Eigenvalues: 26.2785 28.8659 32.4665 36 H Isotropic = 29.1755 Anisotropy = 5.3588 XX= 30.9221 YX= 2.4248 ZX= 0.0565 XY= 2.5900 YY= 24.3335 ZY= 0.7993 XZ= -1.5594 YZ= -0.5627 ZZ= 32.2709 Eigenvalues: 23.4736 31.3049 32.7480 37 H Isotropic = 30.0789 Anisotropy = 11.5883 XX= 28.2063 YX= 0.9899 ZX= -1.7333 XY= 1.0921 YY= 24.4173 ZY= 0.2657 XZ= -0.9696 YZ= 0.2552 ZZ= 37.6132 Eigenvalues: 24.1238 28.3085 37.8044 38 H Isotropic = 29.6688 Anisotropy = 5.2054 XX= 29.3414 YX= -1.0603 ZX= 0.1767 XY= -1.2600 YY= 31.5456 ZY= -1.8307 XZ= 0.8640 YZ= -2.8037 ZZ= 28.1194 Eigenvalues: 26.9492 28.9181 33.1390 39 H Isotropic = 29.5067 Anisotropy = 13.1268 XX= 37.1850 YX= -3.4211 ZX= 0.2463 XY= -3.7525 YY= 25.7563 ZY= -0.1326 XZ= 1.0406 YZ= -0.5783 ZZ= 25.5789 Eigenvalues: 24.6924 25.5699 38.2580 40 H Isotropic = 30.3992 Anisotropy = 7.9074 XX= 28.0307 YX= 2.1916 ZX= 0.3315 XY= 1.1749 YY= 31.6642 ZY= 3.7521 XZ= 1.3530 YZ= 3.5752 ZZ= 31.5027 Eigenvalues: 27.1831 28.3437 35.6708 41 H Isotropic = 30.8879 Anisotropy = 8.7008 XX= 29.6137 YX= 0.8620 ZX= 0.4286 XY= 0.7482 YY= 36.4095 ZY= 1.9663 XZ= 1.2733 YZ= 0.5695 ZZ= 26.6405 Eigenvalues: 26.3079 29.6674 36.6884 42 H Isotropic = 30.1649 Anisotropy = 5.5607 XX= 32.7205 YX= -0.3394 ZX= -1.5890 XY= -1.8178 YY= 31.7136 ZY= 1.1194 XZ= -1.7809 YZ= 0.6792 ZZ= 26.0607 Eigenvalues: 25.5927 31.0301 33.8721 43 H Isotropic = 30.6367 Anisotropy = 7.8900 XX= 28.9806 YX= 0.1970 ZX= 1.6050 XY= -1.5343 YY= 30.9314 ZY= -4.9469 XZ= 1.4350 YZ= -3.1184 ZZ= 31.9980 Eigenvalues: 27.2255 28.7878 35.8967 44 H Isotropic = 28.4696 Anisotropy = 12.9690 XX= 34.9009 YX= -2.4306 ZX= 3.7547 XY= -4.0021 YY= 26.9485 ZY= -1.7089 XZ= 3.4814 YZ= -0.7463 ZZ= 23.5593 Eigenvalues: 22.4820 25.8112 37.1155 45 H Isotropic = 28.2988 Anisotropy = 10.3103 XX= 30.4719 YX= -0.0220 ZX= -4.9132 XY= 0.1199 YY= 25.1964 ZY= 2.2959 XZ= -5.1939 YZ= 2.3247 ZZ= 29.2281 Eigenvalues: 23.1157 26.6084 35.1723 46 H Isotropic = 28.4408 Anisotropy = 12.2350 XX= 29.1236 YX= 0.5227 ZX= 4.8538 XY= 0.7551 YY= 25.3552 ZY= 4.5348 XZ= 5.6394 YZ= 4.1947 ZZ= 30.8435 Eigenvalues: 22.1335 26.5913 36.5974 47 H Isotropic = 28.5315 Anisotropy = 12.5639 XX= 32.7132 YX= 4.4306 ZX= -1.8211 XY= 5.5829 YY= 29.1232 ZY= -2.9174 XZ= -1.9394 YZ= -2.0267 ZZ= 23.7581 Eigenvalues: 22.7920 25.8951 36.9074 48 H Isotropic = 30.2168 Anisotropy = 7.9448 XX= 30.5933 YX= -4.5299 ZX= 0.6511 XY= -4.3252 YY= 29.3419 ZY= -3.9030 XZ= -0.8957 YZ= -2.7939 ZZ= 30.7152 Eigenvalues: 24.3485 30.7885 35.5133 49 H Isotropic = 30.8533 Anisotropy = 9.6905 XX= 37.2525 YX= 1.1121 ZX= -0.9184 XY= -0.7019 YY= 27.7814 ZY= -0.2561 XZ= -0.5573 YZ= -0.4097 ZZ= 27.5260 Eigenvalues: 27.2717 27.9745 37.3137 50 H Isotropic = 30.8558 Anisotropy = 9.7242 XX= 29.6309 YX= -3.8350 ZX= -1.9358 XY= -3.6918 YY= 33.1102 ZY= 3.9958 XZ= -1.1402 YZ= 2.8035 ZZ= 29.8264 Eigenvalues: 26.9922 28.2367 37.3387 51 H Isotropic = 29.1040 Anisotropy = 9.6911 XX= 30.2292 YX= -4.8270 ZX= -0.4868 XY= -6.6852 YY= 27.8267 ZY= -2.8939 XZ= -0.0694 YZ= -3.9092 ZZ= 29.2561 Eigenvalues: 22.0091 29.7382 35.5648 52 H Isotropic = 30.8306 Anisotropy = 9.1091 XX= 28.4250 YX= -0.3845 ZX= -1.0209 XY= -0.5380 YY= 28.6751 ZY= 3.1189 XZ= -0.9500 YZ= 3.5444 ZZ= 35.3918 Eigenvalues: 27.3003 28.2883 36.9034 53 H Isotropic = 30.8984 Anisotropy = 9.2937 XX= 33.0784 YX= 2.9720 ZX= -2.7983 XY= 2.6239 YY= 28.8988 ZY= -2.4217 XZ= -3.6900 YZ= -2.7439 ZZ= 30.7179 Eigenvalues: 27.0101 28.5909 37.0941 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= 2.22D+02 4.16D+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= 2.12D+01 6.44D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.67D-01 8.21D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 8.83D-04 2.58D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.28D-06 9.88D-05. 89 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 1.14D-09 2.55D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 9.68D-13 6.98D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 1.29D-15 2.56D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 892 with 162 vectors. Isotropic polarizability for W= 0.000000 301.59 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.150828D+02 0.331339D+02 0.843980D+01 2 -0.108756D+02 0.850373D+01 0.759203D+02 3 -0.136227D+02 0.145866D+01 -0.220207D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.214754D+02 0.390769D+02 0.585737D+02 2 -0.451789D+02 0.131728D+02 0.141058D+03 3 -0.484526D+02 -0.471989D+01 -0.346482D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.138963D+01 -0.632732D+01 0.256085D+01 2 -0.632732D+01 -0.175752D+00 -0.230245D+01 3 0.256085D+01 -0.230245D+01 0.313119D+01 OR G Eigenvalues: -7.1519 0.7253 7.9924 Iso= -0.5219 Eigenvectors: (1) 0.746257 0.664628 -0.037030 (2) -0.361215 0.451051 0.816135 (3) -0.559128 0.595670 -0.576673 w= 0.000000 a.u., Optical Rotation Beta= -0.5219 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -57.55 deg. AAT (total): -0.0401 -0.1217 0.0555 0.0759 0.0184 -0.0263 0.0134 -0.0621 0.1355 -0.0693 0.0298 -0.1938 0.3906 0.0337 0.1669 0.1974 -0.0840 0.0512 0.0641 0.0782 -0.3009 -0.1395 -0.0083 0.5622 0.0657 -0.1456 0.0573 -0.0191 -0.0139 0.1256 0.0972 -0.0598 -0.1961 -0.1585 -0.3266 0.0254 0.0497 -0.1400 0.2670 -0.0330 0.0405 -0.0445 -0.0280 -0.0618 -0.2002 -0.2663 -0.0938 0.9634 0.2598 0.1948 -1.1223 -0.1215 0.0693 -0.0922 -0.0187 -0.1599 -1.5280 0.6174 0.2436 0.0576 1.2360 -0.4856 -0.1878 0.1732 0.9911 0.9744 -1.5239 -0.3779 -0.2673 -1.5561 0.4840 0.2143 0.0403 0.0156 0.1312 -0.2626 0.0088 -0.2367 -0.0269 0.2611 -0.0136 0.0258 -0.1959 -0.0926 -0.1936 -0.0746 0.0321 0.0787 0.0126 0.0081 -0.0375 -0.0262 -0.1683 0.1990 -0.1662 0.4870 0.1270 -0.0117 0.0906 -0.0087 0.0562 -0.0479 0.0232 0.0836 -0.2889 -0.0682 -0.0356 -0.0512 0.1461 -0.0983 0.1188 0.0657 -0.2822 1.0654 0.0399 -0.0234 0.1547 0.0442 0.2710 0.0432 -0.2339 0.0639 -0.1946 -0.0171 0.3860 -0.2030 0.0350 -0.1059 0.0969 0.1228 0.0237 0.0697 -0.1546 0.0582 -0.0931 -0.0586 0.0606 -0.0896 -0.0818 -0.0293 -0.1674 0.1115 -0.0157 -0.0018 0.0286 -0.0467 0.0713 0.0229 0.0091 -0.1235 -0.0111 0.1647 -0.0208 -0.0355 0.0452 -0.0724 0.0049 0.0248 0.1320 -0.1082 -0.0542 0.0444 0.0088 -0.2193 -0.0868 0.1136 -0.0332 -0.0315 0.0389 0.0106 0.0447 -0.0161 0.1723 0.2618 -0.3312 -0.0743 0.5183 -0.5544 -0.4225 0.1462 0.1335 -0.3376 -0.7831 -0.0635 -0.1240 -0.4878 -0.1520 0.0635 -0.1305 -0.2218 0.2339 0.6218 0.1411 -0.1181 0.2771 0.0991 0.2403 0.0555 0.0246 -0.0702 -0.2321 0.0870 0.0243 0.2205 0.7058 -0.3465 0.1676 0.0333 0.0389 0.0065 0.0667 0.0110 -0.0060 0.0272 -0.0770 -0.0546 0.0553 0.2048 0.1586 -0.2010 -0.1470 -0.0131 -0.0348 -0.0138 0.0927 -0.0352 0.0119 0.0739 0.0290 -0.0461 -0.0009 -0.1043 -0.1957 0.0813 -0.0086 -0.1095 -0.0049 0.0393 0.2537 -0.1482 0.1976 0.3904 -0.1795 -0.0565 -0.1776 -0.2015 -0.0803 -0.0481 -0.0561 0.0658 0.2386 0.1409 -0.0189 0.0557 0.2115 0.0974 0.0330 0.0131 -0.1378 -0.1015 -0.0810 -0.0031 0.0046 -0.0762 0.0373 0.0037 -0.1617 0.0232 -0.0547 -0.0220 0.0348 -0.1067 -0.1110 0.1773 -0.0814 0.0410 0.0168 -0.0563 0.0826 0.0584 0.1371 -0.1055 -0.2312 0.1173 -0.0391 -0.0340 0.1894 -0.2226 0.0177 0.2415 0.1396 -0.2189 -0.0035 0.0055 0.0783 -0.0390 0.0678 0.0857 -0.1515 0.1373 0.1128 0.0356 -0.1180 -0.0394 0.0658 -0.1619 -0.0555 0.0025 -0.2685 0.2179 0.0096 0.1813 0.1273 -0.0038 0.0251 0.1055 -0.0290 0.2072 -0.0046 -0.0509 -0.0359 -0.1201 0.1348 -0.0345 0.0264 0.0540 -0.0308 -0.0831 -0.0404 -0.0274 0.0971 -0.0753 0.0200 -0.0836 -0.0625 0.1103 0.3442 0.0862 0.1732 -0.1247 0.0310 0.0263 -0.0531 -0.0738 0.1362 -0.0154 0.0408 -0.0106 -0.1158 -0.1113 0.0133 0.0130 0.0646 -0.1535 0.0412 -0.0335 -0.0108 0.1517 0.0369 -0.0151 -0.0967 0.0240 0.0971 -0.1049 -0.0377 0.2598 0.1121 -0.0683 0.1439 0.1446 0.1143 0.1087 -0.0984 0.0110 -0.2528 0.0443 0.1079 -0.2459 -0.0453 -0.1907 -0.1091 0.1633 0.0127 -0.0720 -0.1954 -0.0140 0.1153 -0.0137 -0.2434 -0.0962 0.0832 0.0755 -0.0501 0.0155 0.1783 -0.0626 -0.0040 0.3669 0.0986 -0.0754 0.0600 0.0954 0.0405 -0.3760 0.0772 0.1106 -0.2630 -0.1090 0.1457 -0.0365 -0.0008 0.0462 -0.3155 0.0608 -0.0437 0.2271 0.0825 -0.1694 0.1517 0.0165 -0.0273 0.0734 -0.0878 0.0378 0.1397 0.1320 -0.2144 -0.3170 0.0051 0.1054 0.3673 0.2993 -0.0154 -0.0169 -0.4058 -0.0132 -0.0167 -0.0665 0.0495 -0.2511 0.0406 -0.0001 -0.0842 0.1460 0.1884 0.2967 -0.1980 -0.0577 0.1823 -0.3333 -0.0429 -0.0197 -0.1011 0.0890 -0.0940 0.0174 0.1928 0.0973 0.1432 -0.0110 -0.1487 0.1045 -0.0503 0.2785 -0.1653 -0.2438 0.2178 -0.1815 -0.1296 0.0551 -0.2644 -0.0192 0.0722 0.1436 0.0772 -0.1835 0.0181 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 -- -88.87643 -88.87171 -19.13106 -10.27552 -10.25910 Alpha occ. eigenvalues -- -10.22380 -10.22113 -10.20837 -10.20691 -10.19790 Alpha occ. eigenvalues -- -10.19752 -10.19035 -10.18758 -10.18611 -10.18521 Alpha occ. eigenvalues -- -10.18453 -10.18241 -10.18174 -10.18116 -10.17695 Alpha occ. eigenvalues -- -10.17555 -10.17126 -10.16168 -7.93744 -7.93254 Alpha occ. eigenvalues -- -5.90243 -5.89923 -5.89774 -5.89417 -5.89195 Alpha occ. eigenvalues -- -5.88702 -1.03442 -0.86721 -0.85894 -0.82639 Alpha occ. eigenvalues -- -0.78734 -0.77187 -0.75699 -0.75265 -0.73760 Alpha occ. eigenvalues -- -0.72805 -0.70370 -0.67585 -0.67270 -0.65496 Alpha occ. eigenvalues -- -0.64464 -0.61965 -0.59780 -0.59107 -0.58131 Alpha occ. eigenvalues -- -0.55517 -0.52508 -0.50992 -0.49633 -0.48515 Alpha occ. eigenvalues -- -0.48262 -0.47593 -0.47260 -0.45642 -0.45009 Alpha occ. eigenvalues -- -0.44335 -0.44210 -0.43241 -0.42516 -0.41567 Alpha occ. eigenvalues -- -0.41488 -0.40182 -0.39971 -0.39860 -0.39428 Alpha occ. eigenvalues -- -0.39205 -0.38155 -0.38050 -0.37419 -0.36841 Alpha occ. eigenvalues -- -0.36619 -0.36451 -0.35923 -0.35259 -0.34344 Alpha occ. eigenvalues -- -0.33788 -0.33495 -0.33365 -0.32631 -0.32127 Alpha occ. eigenvalues -- -0.31836 -0.31146 -0.30577 -0.30053 -0.29289 Alpha occ. eigenvalues -- -0.29116 -0.23793 -0.23626 -0.22922 -0.21915 Alpha virt. eigenvalues -- -0.01897 0.00096 0.01582 0.03516 0.06312 Alpha virt. eigenvalues -- 0.07162 0.07457 0.08945 0.09425 0.10649 Alpha virt. eigenvalues -- 0.11216 0.11569 0.12256 0.12935 0.13755 Alpha virt. eigenvalues -- 0.14120 0.14382 0.14928 0.15180 0.15618 Alpha virt. eigenvalues -- 0.15886 0.16384 0.16693 0.17567 0.17755 Alpha virt. eigenvalues -- 0.18058 0.18522 0.18860 0.18970 0.19183 Alpha virt. eigenvalues -- 0.19532 0.20210 0.20376 0.20845 0.21581 Alpha virt. eigenvalues -- 0.21860 0.22433 0.22871 0.23131 0.23813 Alpha virt. eigenvalues -- 0.24056 0.24620 0.24966 0.25377 0.26187 Alpha virt. eigenvalues -- 0.26996 0.27306 0.27749 0.28131 0.29199 Alpha virt. eigenvalues -- 0.31058 0.31511 0.32703 0.33082 0.35218 Alpha virt. eigenvalues -- 0.36047 0.36984 0.37486 0.38432 0.40082 Alpha virt. eigenvalues -- 0.40784 0.42887 0.43394 0.44384 0.45541 Alpha virt. eigenvalues -- 0.46626 0.48104 0.49169 0.50205 0.50828 Alpha virt. eigenvalues -- 0.51480 0.52056 0.53012 0.53542 0.54236 Alpha virt. eigenvalues -- 0.55153 0.55948 0.56982 0.57628 0.58441 Alpha virt. eigenvalues -- 0.58914 0.59618 0.59758 0.60813 0.62047 Alpha virt. eigenvalues -- 0.62673 0.63075 0.63217 0.64275 0.65508 Alpha virt. eigenvalues -- 0.65899 0.66714 0.67686 0.67896 0.68118 Alpha virt. eigenvalues -- 0.68175 0.69444 0.70235 0.70971 0.71720 Alpha virt. eigenvalues -- 0.72744 0.73484 0.73697 0.74288 0.76252 Alpha virt. eigenvalues -- 0.76866 0.77677 0.78940 0.79314 0.79904 Alpha virt. eigenvalues -- 0.80565 0.81731 0.82210 0.83042 0.83593 Alpha virt. eigenvalues -- 0.84127 0.84753 0.84929 0.85191 0.85458 Alpha virt. eigenvalues -- 0.85997 0.86427 0.86538 0.87186 0.87575 Alpha virt. eigenvalues -- 0.87965 0.88446 0.88794 0.89709 0.90125 Alpha virt. eigenvalues -- 0.90323 0.90904 0.91135 0.91411 0.91996 Alpha virt. eigenvalues -- 0.92376 0.93016 0.93649 0.94496 0.94798 Alpha virt. eigenvalues -- 0.95312 0.95990 0.96638 0.97440 0.97610 Alpha virt. eigenvalues -- 0.98212 0.99081 0.99799 1.00237 1.00512 Alpha virt. eigenvalues -- 1.01093 1.01384 1.03091 1.03643 1.04955 Alpha virt. eigenvalues -- 1.05430 1.06419 1.06981 1.08127 1.08764 Alpha virt. eigenvalues -- 1.10646 1.12264 1.12719 1.14062 1.16164 Alpha virt. eigenvalues -- 1.17816 1.20906 1.21422 1.22764 1.23330 Alpha virt. eigenvalues -- 1.26650 1.27357 1.29753 1.30845 1.32654 Alpha virt. eigenvalues -- 1.33980 1.35340 1.38188 1.40427 1.40789 Alpha virt. eigenvalues -- 1.41822 1.43760 1.44685 1.47335 1.47699 Alpha virt. eigenvalues -- 1.49113 1.50095 1.51624 1.52509 1.54708 Alpha virt. eigenvalues -- 1.55821 1.56567 1.58033 1.60150 1.61215 Alpha virt. eigenvalues -- 1.62285 1.63928 1.65335 1.65766 1.66681 Alpha virt. eigenvalues -- 1.68437 1.69502 1.70802 1.71791 1.72316 Alpha virt. eigenvalues -- 1.73007 1.74338 1.75929 1.76382 1.77131 Alpha virt. eigenvalues -- 1.77577 1.78782 1.80591 1.81790 1.81942 Alpha virt. eigenvalues -- 1.82645 1.84110 1.84843 1.85792 1.86687 Alpha virt. eigenvalues -- 1.87021 1.87508 1.87647 1.88714 1.89777 Alpha virt. eigenvalues -- 1.90288 1.91475 1.92317 1.93371 1.94156 Alpha virt. eigenvalues -- 1.95022 1.95602 1.96360 1.96972 1.97454 Alpha virt. eigenvalues -- 1.99193 1.99606 2.00893 2.01852 2.02489 Alpha virt. eigenvalues -- 2.03842 2.04575 2.05318 2.05442 2.05838 Alpha virt. eigenvalues -- 2.06845 2.07399 2.07939 2.08364 2.09186 Alpha virt. eigenvalues -- 2.09688 2.11853 2.12348 2.12940 2.13782 Alpha virt. eigenvalues -- 2.14443 2.14695 2.15817 2.16425 2.16772 Alpha virt. eigenvalues -- 2.17932 2.18093 2.19456 2.21640 2.22278 Alpha virt. eigenvalues -- 2.22629 2.23555 2.24445 2.25464 2.25963 Alpha virt. eigenvalues -- 2.27066 2.27991 2.28511 2.29710 2.30569 Alpha virt. eigenvalues -- 2.31373 2.32145 2.33028 2.34099 2.35091 Alpha virt. eigenvalues -- 2.36911 2.37703 2.38676 2.40001 2.40469 Alpha virt. eigenvalues -- 2.41148 2.41725 2.42064 2.43469 2.43949 Alpha virt. eigenvalues -- 2.46545 2.47038 2.47316 2.48216 2.49139 Alpha virt. eigenvalues -- 2.49689 2.49969 2.50697 2.51706 2.53082 Alpha virt. eigenvalues -- 2.53702 2.54749 2.56037 2.56957 2.58633 Alpha virt. eigenvalues -- 2.59659 2.60947 2.61338 2.62180 2.63776 Alpha virt. eigenvalues -- 2.64731 2.66069 2.66264 2.68046 2.68412 Alpha virt. eigenvalues -- 2.68791 2.69860 2.71013 2.71370 2.72887 Alpha virt. eigenvalues -- 2.73456 2.74122 2.74740 2.75784 2.76343 Alpha virt. eigenvalues -- 2.76797 2.77952 2.78798 2.79670 2.80987 Alpha virt. eigenvalues -- 2.81301 2.82403 2.83103 2.84369 2.85181 Alpha virt. eigenvalues -- 2.85986 2.86916 2.87851 2.88364 2.88791 Alpha virt. eigenvalues -- 2.90074 2.90630 2.92463 2.92821 2.94651 Alpha virt. eigenvalues -- 2.96109 2.96625 2.98031 3.00189 3.02153 Alpha virt. eigenvalues -- 3.03801 3.05023 3.08346 3.10313 3.14125 Alpha virt. eigenvalues -- 3.21372 3.22252 3.24467 3.25760 3.27227 Alpha virt. eigenvalues -- 3.29060 3.30394 3.33292 3.33830 3.35035 Alpha virt. eigenvalues -- 3.37399 3.39343 3.39692 3.43487 3.44142 Alpha virt. eigenvalues -- 3.44705 3.44769 3.45132 3.45897 3.46177 Alpha virt. eigenvalues -- 3.47241 3.49175 3.49984 3.50411 3.51681 Alpha virt. eigenvalues -- 3.54315 3.55365 3.56125 3.57823 3.59323 Alpha virt. eigenvalues -- 3.93006 4.01105 4.14286 4.21840 4.27042 Alpha virt. eigenvalues -- 4.34449 4.37620 4.40106 4.43562 4.49577 Alpha virt. eigenvalues -- 4.52855 4.56218 4.57339 4.59391 4.63022 Alpha virt. eigenvalues -- 4.68963 4.72348 4.73895 4.77971 4.81789 Alpha virt. eigenvalues -- 4.87829 4.91153 4.99004 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.203735 2 C -0.236120 3 C -0.049015 4 C 0.121873 5 C 0.000301 6 C -0.257236 7 C 0.441599 8 O -0.507241 9 C -0.164365 10 H 0.099914 11 C -0.228375 12 C -0.052807 13 C -0.003326 14 C -0.285221 15 C -0.156692 16 C -0.205324 17 C -0.189075 18 C -0.325125 19 H 0.123214 20 S 0.081908 21 C -0.338636 22 C -0.329249 23 S 0.057301 24 C -0.315073 25 C -0.342833 26 H 0.103722 27 H 0.104138 28 H 0.104525 29 H 0.113853 30 H 0.093263 31 H 0.124510 32 H 0.114466 33 H 0.105729 34 H 0.134366 35 H 0.120378 36 H 0.116932 37 H 0.105912 38 H 0.108218 39 H 0.100176 40 H 0.103151 41 H 0.105965 42 H 0.116807 43 H 0.126626 44 H 0.157838 45 H 0.155070 46 H 0.155310 47 H 0.152934 48 H 0.103828 49 H 0.103234 50 H 0.106560 51 H 0.132508 52 H 0.099158 53 H 0.094159 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.004125 2 C -0.017741 3 C 0.044248 4 C 0.121873 5 C 0.000301 6 C -0.018260 7 C 0.441599 8 O -0.507241 9 C -0.064451 11 C 0.011720 12 C 0.070408 13 C -0.003326 14 C -0.285221 15 C 0.080618 16 C 0.008805 17 C 0.014251 18 C 0.024273 20 S 0.081908 21 C -0.025728 22 C -0.021005 23 S 0.057301 24 C -0.001451 25 C -0.017008 APT charges: 1 1 C 0.065329 2 C 0.063899 3 C 0.155545 4 C 0.010570 5 C 0.133596 6 C -0.116218 7 C 0.986407 8 O -0.901634 9 C -0.088677 10 H 0.018320 11 C 0.042842 12 C 0.067314 13 C -0.095066 14 C 0.409394 15 C -0.027931 16 C 0.140672 17 C 0.060226 18 C 0.037798 19 H -0.005284 20 S -0.272134 21 C 0.133568 22 C 0.160882 23 S -0.303920 24 C 0.086482 25 C 0.011814 26 H -0.058299 27 H -0.036217 28 H -0.021463 29 H -0.053017 30 H -0.088823 31 H -0.034494 32 H -0.010423 33 H -0.011748 34 H -0.007861 35 H -0.028422 36 H -0.020548 37 H -0.069280 38 H -0.032460 39 H -0.018514 40 H -0.049939 41 H -0.031669 42 H 0.005845 43 H 0.010746 44 H 0.002996 45 H -0.034243 46 H -0.040007 47 H -0.034104 48 H -0.016003 49 H -0.053072 50 H -0.037521 51 H 0.067005 52 H -0.034903 53 H -0.037356 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029187 2 C -0.010581 3 C 0.066722 4 C 0.010570 5 C 0.133596 6 C -0.161135 7 C 0.986407 8 O -0.901634 9 C -0.070357 11 C 0.023234 12 C 0.062030 13 C -0.095066 14 C 0.409394 15 C -0.076901 16 C 0.038933 17 C -0.008227 18 C 0.022720 20 S -0.272134 21 C 0.102321 22 C 0.086771 23 S -0.303920 24 C -0.020114 25 C 0.006560 Electronic spatial extent (au): = 8387.5771 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6155 Y= -0.1793 Z= 4.3144 Tot= 4.3618 Quadrupole moment (field-independent basis, Debye-Ang): XX= -131.1825 YY= -160.8446 ZZ= -158.1530 XY= 1.2194 XZ= 3.1261 YZ= 6.3613 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.8775 YY= -10.7845 ZZ= -8.0930 XY= 1.2194 XZ= 3.1261 YZ= 6.3613 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.9307 YYY= 13.3204 ZZZ= 11.6558 XYY= 9.0486 XXY= -11.6749 XXZ= 3.9864 XZZ= -6.9115 YZZ= -6.6040 YYZ= 10.1667 XYZ= -2.7033 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7375.1517 YYYY= -1768.9221 ZZZZ= -1429.3816 XXXY= 132.3150 XXXZ= 84.5160 YYYX= 20.2580 YYYZ= 7.1742 ZZZX= 0.8781 ZZZY= 20.6885 XXYY= -1673.0705 XXZZ= -1610.2644 YYZZ= -540.8343 XXYZ= 16.9168 YYXZ= 21.9870 ZZXY= -13.1622 N-N= 2.528786829515D+03 E-N=-8.932461119641D+03 KE= 1.640920499255D+03 Exact polarizability: 365.278 2.334 274.380 14.310 -4.722 265.109 Approx polarizability: 393.852 1.285 341.973 22.822 -12.730 337.015 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 --- -14.1902 -4.6167 -0.0022 -0.0013 -0.0012 4.9437 Low frequencies --- 47.8112 58.9499 75.5099 Diagonal vibrational polarizability: 20.0008233 29.2471447 69.5568463 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 -- 47.7743 58.8444 75.4975 Red. masses -- 3.3328 5.3582 4.1534 Frc consts -- 0.0045 0.0109 0.0139 IR Inten -- 5.0890 1.0612 0.6157 Dip. str. -- 424.9570 71.9467 32.5319 Rot. str. -- -5.6421 -0.0095 1.7871 E-M angle -- 106.2945 90.1404 69.1132 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.05 -0.15 -0.01 -0.09 0.00 0.03 2 6 -0.02 -0.01 0.00 -0.08 -0.08 -0.09 -0.12 0.03 0.01 3 6 -0.01 0.00 0.04 0.00 -0.08 0.05 -0.02 -0.01 0.04 4 6 0.01 0.00 0.00 -0.03 0.00 -0.08 -0.04 0.01 0.00 5 6 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.03 0.06 6 6 0.00 0.00 0.02 0.03 -0.04 0.09 0.02 0.00 -0.04 7 6 0.01 0.00 0.00 0.04 0.04 0.05 0.02 0.02 -0.06 8 8 0.03 0.01 0.00 0.08 0.11 0.06 0.04 0.02 -0.06 9 6 0.02 0.01 -0.02 -0.02 0.07 -0.10 0.00 0.03 -0.06 10 1 0.04 0.01 -0.02 0.00 0.13 -0.08 0.06 0.02 -0.06 11 6 0.01 0.00 -0.05 -0.02 0.07 -0.11 -0.02 0.04 -0.13 12 6 0.01 0.00 -0.04 0.00 0.08 -0.03 -0.01 0.04 -0.06 13 6 0.00 0.00 -0.03 0.01 0.05 0.00 0.01 0.04 -0.07 14 6 0.01 -0.01 -0.06 0.00 0.05 -0.01 0.01 0.00 0.01 15 6 -0.01 -0.03 -0.05 -0.02 0.15 -0.03 0.08 -0.06 0.03 16 6 -0.01 -0.03 -0.05 -0.05 0.07 -0.02 0.12 -0.04 -0.04 17 6 -0.02 -0.01 -0.03 -0.01 0.03 0.00 0.02 0.07 -0.06 18 6 -0.01 -0.01 -0.03 0.02 0.06 -0.01 0.00 0.03 -0.09 19 1 0.02 0.01 -0.04 -0.02 0.13 -0.01 -0.06 0.07 -0.04 20 16 -0.01 -0.03 -0.05 -0.04 -0.08 -0.09 -0.08 0.04 0.15 21 6 0.01 0.07 0.17 -0.01 -0.11 -0.05 -0.03 -0.09 0.11 22 6 -0.09 0.03 0.31 0.06 -0.12 0.08 0.05 -0.04 -0.07 23 16 0.03 0.00 -0.10 0.06 -0.01 0.18 0.04 -0.01 -0.03 24 6 0.01 0.01 0.05 -0.04 -0.06 -0.04 -0.04 -0.07 0.13 25 6 0.04 0.02 0.04 0.05 0.07 0.03 0.09 -0.04 0.06 26 1 -0.04 -0.01 0.04 -0.07 -0.20 -0.01 -0.12 -0.03 0.05 27 1 -0.04 -0.02 0.02 -0.04 -0.18 0.02 -0.09 0.02 0.02 28 1 -0.03 -0.01 -0.02 -0.09 -0.07 -0.12 -0.15 0.09 -0.04 29 1 -0.02 -0.01 0.00 -0.13 -0.11 -0.13 -0.17 0.01 0.05 30 1 -0.01 0.00 0.06 0.01 -0.11 0.10 -0.02 -0.03 0.07 31 1 0.01 0.00 0.04 0.07 -0.02 0.14 0.05 -0.04 -0.07 32 1 -0.02 0.00 0.02 0.03 -0.08 0.11 0.01 0.06 -0.07 33 1 0.00 -0.01 -0.05 -0.03 0.02 -0.14 -0.06 -0.03 -0.16 34 1 0.03 0.00 -0.07 -0.03 0.12 -0.15 0.00 0.09 -0.19 35 1 -0.02 -0.03 -0.04 0.06 0.17 -0.09 0.06 -0.07 0.08 36 1 0.00 -0.05 -0.06 -0.07 0.23 -0.02 0.11 -0.09 0.05 37 1 -0.03 -0.04 -0.05 -0.04 0.06 -0.01 0.16 -0.10 -0.03 38 1 -0.01 -0.03 -0.06 -0.09 0.06 -0.04 0.18 -0.02 -0.11 39 1 -0.02 0.00 -0.02 -0.03 -0.02 -0.01 0.08 0.19 -0.03 40 1 -0.04 -0.02 -0.02 0.04 0.02 0.01 -0.09 0.08 -0.07 41 1 -0.01 -0.01 -0.01 0.00 0.05 0.03 -0.02 0.04 -0.09 42 1 -0.01 -0.02 -0.04 -0.01 0.06 -0.07 -0.01 0.02 -0.09 43 1 0.01 0.00 -0.03 0.08 0.07 -0.02 0.00 0.02 -0.09 44 1 -0.03 0.04 0.22 -0.01 -0.20 -0.10 -0.06 -0.06 0.18 45 1 0.12 0.20 0.17 -0.04 -0.03 -0.07 0.00 -0.22 0.14 46 1 -0.36 -0.11 0.37 0.11 -0.21 0.10 0.10 0.09 -0.11 47 1 0.02 0.14 0.56 0.07 -0.10 0.10 0.05 -0.16 -0.18 48 1 -0.01 0.00 0.04 -0.09 -0.13 -0.07 -0.12 -0.08 0.13 49 1 0.01 0.01 0.07 -0.02 -0.09 0.03 -0.01 -0.11 0.19 50 1 0.03 0.02 0.04 -0.04 -0.01 -0.09 -0.02 -0.07 0.13 51 1 0.05 0.02 0.02 0.08 0.11 0.05 0.12 -0.03 0.01 52 1 0.06 0.03 0.03 0.04 0.12 -0.03 0.11 -0.05 0.06 53 1 0.04 0.03 0.06 0.07 0.05 0.08 0.11 -0.07 0.11 4 5 6 A A A Frequencies -- 119.6135 146.6416 150.1676 Red. masses -- 4.8897 3.7383 3.0272 Frc consts -- 0.0412 0.0474 0.0402 IR Inten -- 1.1603 0.8603 1.5568 Dip. str. -- 38.6974 23.4045 41.3587 Rot. str. -- -1.6118 1.4592 0.6399 E-M angle -- 97.6432 76.8256 85.5909 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.02 -0.08 0.10 -0.02 0.04 0.00 -0.01 2 6 0.02 0.02 0.06 -0.10 0.10 0.01 -0.09 0.10 0.00 3 6 0.06 -0.04 -0.05 -0.02 0.03 -0.05 0.03 0.01 0.01 4 6 -0.02 -0.02 0.05 -0.06 0.04 0.00 -0.04 0.06 -0.01 5 6 -0.02 -0.08 -0.03 -0.04 -0.02 0.00 -0.04 0.03 -0.01 6 6 0.06 -0.02 0.01 0.02 0.05 -0.11 0.01 0.01 0.07 7 6 0.02 0.06 0.05 -0.02 0.03 0.00 0.02 0.00 0.05 8 8 0.01 0.10 0.06 -0.11 0.02 0.00 0.05 0.00 0.05 9 6 -0.03 0.02 0.08 -0.02 0.01 -0.05 -0.02 -0.03 -0.04 10 1 -0.05 0.00 0.07 0.02 -0.02 -0.06 -0.03 -0.05 -0.05 11 6 -0.01 0.07 0.11 -0.02 0.03 -0.09 -0.01 -0.06 -0.02 12 6 0.01 0.07 0.04 0.01 0.04 0.02 0.02 -0.05 0.03 13 6 -0.01 0.08 0.04 0.02 0.00 0.07 0.00 0.00 0.01 14 6 0.00 0.03 -0.02 0.03 0.00 0.01 0.03 -0.06 0.03 15 6 -0.05 -0.01 -0.01 0.02 -0.03 0.01 0.02 -0.07 0.03 16 6 -0.05 0.09 0.04 0.02 -0.11 0.00 0.05 0.00 0.02 17 6 -0.04 0.10 0.05 0.02 -0.06 0.06 -0.05 0.14 0.05 18 6 -0.04 0.06 0.02 0.03 0.02 0.19 -0.04 -0.04 -0.12 19 1 0.04 0.05 0.03 0.01 0.11 0.04 0.02 -0.05 0.03 20 16 -0.06 -0.01 0.00 0.09 -0.03 -0.06 0.09 -0.03 -0.01 21 6 -0.01 -0.11 0.02 0.06 0.02 -0.07 0.05 0.05 -0.02 22 6 0.06 -0.10 0.01 0.04 0.00 0.05 -0.02 0.04 -0.01 23 16 0.12 0.00 -0.16 0.05 -0.01 0.02 -0.04 -0.04 0.00 24 6 -0.06 -0.13 -0.08 -0.09 -0.07 0.07 -0.10 -0.07 -0.08 25 6 -0.10 -0.14 -0.06 -0.02 -0.11 -0.03 -0.03 0.08 0.00 26 1 0.11 -0.03 -0.05 -0.10 0.09 0.02 0.04 -0.10 -0.08 27 1 0.16 0.03 -0.01 -0.07 0.16 -0.06 0.14 0.01 0.05 28 1 0.04 0.09 0.10 -0.12 0.15 -0.01 -0.10 0.25 -0.01 29 1 -0.02 0.00 0.07 -0.13 0.10 0.07 -0.22 0.04 0.04 30 1 0.07 -0.06 -0.11 -0.01 0.01 -0.05 0.04 0.00 -0.02 31 1 0.05 -0.01 0.02 0.01 -0.02 -0.19 0.00 0.05 0.10 32 1 0.11 -0.05 0.04 0.08 0.14 -0.13 0.01 -0.03 0.09 33 1 0.00 0.13 0.14 -0.06 -0.06 -0.13 0.01 -0.09 -0.03 34 1 -0.01 0.03 0.16 -0.04 0.11 -0.16 -0.03 -0.02 -0.03 35 1 -0.14 -0.03 -0.01 0.05 -0.03 0.05 -0.03 -0.09 0.04 36 1 -0.01 -0.08 -0.03 0.01 -0.03 -0.01 0.06 -0.12 0.04 37 1 -0.11 0.14 0.02 0.03 -0.19 0.01 0.04 -0.05 0.03 38 1 -0.01 0.10 0.11 0.01 -0.10 -0.10 0.15 0.03 -0.03 39 1 -0.04 0.11 0.08 0.03 -0.04 0.06 0.02 0.33 0.18 40 1 -0.06 0.11 0.04 -0.01 -0.09 0.10 -0.27 0.19 -0.03 41 1 -0.07 0.08 0.03 0.06 -0.02 0.23 -0.08 0.01 -0.17 42 1 -0.05 0.03 0.00 0.05 0.00 0.23 -0.06 -0.04 -0.15 43 1 -0.02 0.05 0.01 0.00 0.11 0.21 -0.02 -0.13 -0.14 44 1 -0.04 -0.15 0.04 0.09 -0.01 -0.14 0.07 0.09 -0.03 45 1 0.00 -0.12 0.02 0.01 0.10 -0.10 0.05 0.07 -0.02 46 1 -0.02 -0.12 0.03 0.01 -0.09 0.07 -0.02 0.04 -0.01 47 1 0.14 -0.12 0.08 0.04 0.06 0.11 -0.05 0.08 -0.01 48 1 -0.03 -0.11 -0.07 -0.12 0.00 0.11 -0.17 -0.17 -0.13 49 1 -0.03 -0.19 -0.15 -0.05 -0.13 0.02 -0.05 -0.13 0.00 50 1 -0.15 -0.15 -0.06 -0.13 -0.13 0.13 -0.15 0.01 -0.15 51 1 -0.06 -0.08 -0.01 0.00 -0.10 -0.06 0.02 0.14 0.05 52 1 -0.25 -0.16 -0.02 -0.05 -0.15 0.02 -0.10 0.11 -0.03 53 1 -0.07 -0.23 -0.17 -0.01 -0.14 -0.07 0.01 0.01 0.00 7 8 9 A A A Frequencies -- 163.3684 176.0114 192.6330 Red. masses -- 5.1283 5.2145 4.0779 Frc consts -- 0.0806 0.0952 0.0892 IR Inten -- 1.1369 3.2641 0.9617 Dip. str. -- 27.7638 73.9837 19.9156 Rot. str. -- -6.7532 2.7725 -6.1669 E-M angle -- 108.5536 81.2098 127.8839 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.07 0.03 0.16 0.07 0.03 -0.05 0.01 0.06 2 6 0.00 -0.15 0.00 0.08 0.09 0.10 -0.04 -0.01 0.07 3 6 -0.09 -0.05 0.03 0.10 0.04 -0.01 -0.06 0.02 0.06 4 6 0.00 -0.10 0.01 0.01 0.06 0.09 -0.07 0.00 0.08 5 6 -0.04 -0.04 0.03 0.02 0.00 0.03 -0.12 0.05 0.03 6 6 -0.02 -0.01 -0.04 0.06 0.02 0.04 -0.04 0.04 0.08 7 6 -0.04 0.13 -0.06 0.06 0.06 -0.01 0.03 -0.02 -0.01 8 8 -0.06 0.32 -0.02 0.09 0.24 0.03 0.08 -0.07 -0.02 9 6 -0.01 -0.03 0.03 0.03 0.04 0.06 -0.05 -0.08 0.05 10 1 -0.03 0.03 0.05 0.07 0.02 0.06 -0.02 -0.09 0.04 11 6 0.01 -0.03 0.05 0.00 0.00 -0.03 -0.05 -0.05 -0.01 12 6 0.02 -0.04 -0.01 -0.01 -0.01 -0.07 0.02 -0.01 -0.05 13 6 -0.02 0.03 -0.06 0.02 -0.03 -0.06 0.04 -0.04 -0.05 14 6 0.04 -0.04 0.02 -0.03 -0.01 -0.05 0.04 0.04 -0.04 15 6 0.06 -0.05 0.03 0.03 -0.02 -0.05 0.06 0.05 -0.04 16 6 0.10 0.08 0.01 0.04 -0.15 -0.11 0.05 -0.06 -0.06 17 6 0.08 0.04 -0.08 0.04 -0.12 -0.08 0.06 -0.08 -0.06 18 6 -0.14 -0.02 -0.04 0.00 -0.03 0.00 0.09 -0.01 -0.04 19 1 0.01 -0.09 -0.02 -0.01 -0.02 -0.08 0.03 -0.02 -0.05 20 16 0.10 -0.02 0.00 -0.08 -0.02 -0.03 0.00 0.03 0.00 21 6 0.07 0.05 0.00 -0.08 0.01 0.02 0.05 -0.03 0.03 22 6 0.01 0.04 -0.01 -0.10 0.01 -0.02 0.09 -0.02 0.01 23 16 -0.01 -0.03 0.01 -0.13 -0.02 0.08 0.09 0.03 0.00 24 6 0.03 0.05 0.03 -0.03 -0.08 0.00 -0.10 0.08 -0.09 25 6 -0.10 -0.04 0.03 -0.02 -0.08 -0.01 -0.25 0.06 0.02 26 1 -0.12 0.00 0.08 0.17 0.05 -0.02 -0.04 0.01 0.05 27 1 -0.20 -0.10 0.00 0.22 0.11 0.04 -0.04 0.00 0.07 28 1 0.00 -0.25 0.00 0.10 0.12 0.14 -0.02 -0.05 0.10 29 1 0.10 -0.11 -0.02 0.06 0.08 0.08 0.00 0.01 0.04 30 1 -0.09 -0.07 0.08 0.10 0.05 -0.08 -0.05 0.00 0.05 31 1 0.06 -0.07 -0.05 0.04 0.08 0.10 -0.02 0.07 0.14 32 1 -0.01 0.04 -0.07 0.03 -0.05 0.07 -0.11 -0.01 0.09 33 1 0.02 0.00 0.07 -0.04 0.00 -0.03 -0.10 -0.05 -0.01 34 1 0.00 -0.06 0.08 0.05 -0.02 -0.06 -0.05 -0.02 -0.04 35 1 -0.04 -0.08 0.03 0.14 0.00 -0.02 0.16 0.07 -0.03 36 1 0.13 -0.13 0.05 0.00 0.05 -0.03 0.01 0.12 -0.04 37 1 0.11 0.17 0.00 0.09 -0.23 -0.09 0.08 -0.09 -0.05 38 1 0.13 0.08 0.11 -0.01 -0.15 -0.21 -0.01 -0.07 -0.11 39 1 0.07 -0.01 -0.17 0.04 -0.13 -0.13 0.05 -0.11 -0.09 40 1 0.18 0.04 -0.08 0.04 -0.16 -0.02 0.09 -0.10 -0.03 41 1 -0.16 0.03 -0.10 -0.02 -0.04 0.07 0.12 -0.04 -0.03 42 1 -0.10 -0.07 0.03 -0.02 -0.07 -0.03 0.09 0.03 -0.04 43 1 -0.23 -0.05 -0.02 0.04 0.03 0.01 0.11 0.00 -0.04 44 1 0.08 0.08 0.00 -0.09 0.03 0.04 0.01 -0.05 0.07 45 1 0.09 0.05 0.00 -0.05 0.00 0.03 0.07 -0.05 0.04 46 1 0.02 0.05 -0.01 -0.05 0.05 -0.03 0.10 0.00 0.00 47 1 -0.01 0.06 -0.02 -0.13 0.00 -0.07 0.10 -0.05 -0.01 48 1 0.12 0.13 0.07 -0.01 -0.05 0.01 0.06 0.16 -0.05 49 1 -0.02 0.10 -0.07 0.01 -0.15 -0.08 -0.11 0.07 -0.29 50 1 0.04 -0.02 0.09 -0.13 -0.11 0.02 -0.23 0.01 -0.03 51 1 -0.16 -0.11 0.02 0.07 0.03 0.03 -0.24 0.08 0.08 52 1 -0.05 -0.05 0.03 -0.22 -0.11 0.04 -0.33 0.05 0.03 53 1 -0.15 0.04 0.00 0.04 -0.23 -0.13 -0.24 0.03 -0.07 10 11 12 A A A Frequencies -- 202.2185 215.3621 216.9831 Red. masses -- 1.5576 2.2807 1.5028 Frc consts -- 0.0375 0.0623 0.0417 IR Inten -- 0.8485 2.7453 0.9855 Dip. str. -- 16.7389 50.8549 18.1192 Rot. str. -- -8.2756 9.0016 -1.6889 E-M angle -- 133.7125 60.0651 98.4199 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.02 -0.02 0.02 -0.01 0.03 0.00 0.01 2 6 -0.01 -0.01 0.00 -0.02 0.02 -0.02 -0.01 0.02 0.02 3 6 -0.02 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.00 0.01 4 6 0.01 -0.03 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.01 5 6 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 6 6 -0.03 0.00 0.04 0.01 0.02 0.01 -0.02 -0.01 -0.03 7 6 -0.01 0.01 0.02 0.01 0.01 0.02 -0.01 -0.01 -0.05 8 8 0.02 -0.01 0.02 0.01 0.00 0.02 -0.03 0.01 -0.04 9 6 0.01 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.00 0.02 10 1 0.02 0.00 -0.01 0.00 -0.01 -0.03 -0.03 0.00 0.02 11 6 0.00 0.01 -0.03 0.00 0.00 -0.02 -0.01 -0.01 0.04 12 6 0.00 0.01 0.00 0.02 0.00 -0.01 -0.01 -0.01 -0.01 13 6 -0.01 0.01 0.01 0.01 0.00 0.02 0.01 -0.02 -0.02 14 6 0.00 0.01 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 15 6 0.00 -0.01 0.00 -0.04 0.03 -0.06 0.01 0.01 0.00 16 6 0.01 -0.04 -0.02 -0.08 0.07 0.02 0.01 0.06 0.02 17 6 -0.03 0.02 0.01 -0.01 -0.01 0.02 0.07 -0.05 -0.04 18 6 -0.02 0.01 -0.02 0.03 0.01 0.04 0.01 -0.01 0.05 19 1 0.00 0.03 0.00 0.04 0.02 -0.01 -0.01 -0.03 -0.01 20 16 0.01 0.01 0.00 0.02 -0.04 -0.03 0.00 -0.01 0.00 21 6 0.01 0.01 -0.01 0.08 0.00 0.22 0.00 -0.01 0.00 22 6 0.01 0.01 0.01 0.03 0.06 -0.10 0.00 -0.01 0.00 23 16 0.01 0.01 0.02 -0.03 -0.05 0.01 0.01 0.00 -0.02 24 6 0.07 0.10 0.04 -0.01 0.01 0.01 -0.05 -0.05 0.00 25 6 -0.06 -0.11 -0.05 -0.01 -0.03 -0.02 0.02 0.07 0.04 26 1 0.02 -0.03 -0.06 -0.03 0.02 0.01 0.04 -0.03 -0.05 27 1 0.04 -0.03 0.01 -0.04 0.03 -0.03 0.07 -0.01 0.04 28 1 -0.02 0.03 -0.02 -0.03 0.02 -0.02 -0.01 0.04 0.02 29 1 -0.04 -0.02 0.03 -0.02 0.02 -0.01 -0.04 0.01 0.02 30 1 -0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.02 0.00 31 1 -0.03 0.04 0.08 0.00 0.02 0.01 -0.01 -0.01 -0.01 32 1 -0.03 -0.05 0.06 0.01 0.01 0.02 -0.05 -0.01 -0.03 33 1 -0.02 -0.02 -0.05 0.00 0.00 -0.02 0.01 0.03 0.06 34 1 0.00 0.03 -0.06 -0.01 0.01 -0.02 -0.01 -0.04 0.07 35 1 0.03 0.00 0.02 -0.06 0.03 -0.11 -0.02 0.01 -0.02 36 1 -0.01 0.00 -0.01 -0.04 0.04 -0.06 0.03 0.00 0.02 37 1 0.02 -0.10 0.00 -0.13 0.15 -0.01 0.00 0.17 0.00 38 1 0.02 -0.03 -0.08 -0.10 0.06 0.11 -0.03 0.04 0.13 39 1 0.00 0.08 0.04 -0.05 -0.08 0.02 0.03 -0.16 -0.12 40 1 -0.11 0.03 0.01 0.06 -0.01 0.01 0.22 -0.06 -0.03 41 1 -0.03 0.02 0.00 0.05 -0.01 0.05 0.05 -0.03 0.03 42 1 -0.03 0.01 -0.05 0.04 0.02 0.05 0.05 -0.01 0.11 43 1 0.02 0.00 -0.03 0.03 0.03 0.05 -0.05 0.02 0.07 44 1 0.01 0.00 -0.02 -0.06 0.12 0.49 0.00 -0.01 0.00 45 1 0.00 0.01 -0.01 0.36 -0.15 0.30 0.01 -0.01 0.00 46 1 0.02 0.00 0.01 0.12 0.32 -0.17 -0.01 -0.01 0.00 47 1 0.01 0.01 0.01 -0.03 -0.08 -0.30 0.01 -0.01 0.01 48 1 -0.09 -0.15 -0.08 -0.01 0.03 0.03 -0.30 -0.40 -0.18 49 1 0.01 0.25 0.42 -0.01 0.01 0.00 -0.03 -0.03 0.43 50 1 0.37 0.30 -0.15 0.00 -0.01 0.03 0.13 0.23 -0.28 51 1 0.07 0.06 0.01 0.02 0.00 -0.02 0.13 0.21 0.11 52 1 -0.36 -0.15 0.01 -0.06 -0.05 0.00 -0.14 0.13 -0.01 53 1 0.04 -0.35 -0.23 0.01 -0.08 -0.06 0.11 -0.09 0.04 13 14 15 A A A Frequencies -- 238.7853 243.0854 256.4685 Red. masses -- 3.5666 3.7327 2.1192 Frc consts -- 0.1198 0.1300 0.0821 IR Inten -- 2.0642 6.2807 0.5817 Dip. str. -- 34.4869 103.0766 9.0486 Rot. str. -- 7.7991 -4.1679 1.2112 E-M angle -- 57.9096 95.8456 79.0245 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 0.04 -0.05 0.04 -0.01 0.02 0.00 2 6 -0.03 -0.01 -0.04 0.04 -0.06 0.07 -0.07 0.05 0.03 3 6 -0.01 0.02 0.02 -0.01 -0.05 0.03 0.02 -0.03 -0.01 4 6 -0.03 0.03 -0.03 0.01 -0.05 0.07 -0.01 -0.05 0.01 5 6 -0.03 0.04 -0.01 0.00 -0.04 0.03 -0.01 -0.03 0.00 6 6 0.04 0.06 0.05 0.00 -0.05 -0.05 0.09 0.00 -0.06 7 6 0.07 0.01 0.01 -0.03 0.00 -0.03 0.05 0.01 0.02 8 8 0.14 -0.05 0.00 -0.06 -0.10 -0.05 -0.01 0.07 0.03 9 6 -0.03 0.02 -0.03 0.01 0.05 0.08 0.00 -0.11 -0.01 10 1 -0.04 0.04 -0.02 0.05 0.06 0.09 0.02 -0.18 -0.03 11 6 -0.02 0.03 -0.01 -0.01 0.12 0.02 -0.01 -0.07 -0.03 12 6 0.00 0.03 0.01 -0.03 0.11 0.00 0.04 -0.02 0.01 13 6 0.06 0.02 0.00 -0.03 0.12 0.01 0.06 -0.03 0.04 14 6 -0.01 -0.04 0.03 -0.01 0.00 -0.02 0.00 0.01 -0.01 15 6 0.04 -0.03 0.04 0.06 -0.06 0.00 0.01 0.03 -0.02 16 6 0.07 0.13 0.07 0.10 -0.07 -0.07 0.00 0.02 0.01 17 6 0.11 0.03 -0.01 0.00 0.10 0.00 0.01 0.03 0.05 18 6 0.13 0.06 0.07 0.05 0.18 0.05 0.07 -0.03 0.02 19 1 -0.02 0.05 0.02 -0.02 0.12 0.00 0.06 0.01 0.02 20 16 0.00 -0.07 0.02 0.01 -0.07 -0.06 -0.05 0.00 -0.01 21 6 -0.07 -0.02 -0.08 0.01 0.01 0.04 -0.04 -0.03 0.00 22 6 -0.11 -0.04 0.00 -0.04 0.01 -0.03 -0.03 -0.02 -0.01 23 16 -0.09 -0.06 -0.06 -0.06 -0.05 0.01 -0.02 0.01 -0.02 24 6 -0.01 0.08 0.03 0.04 0.00 -0.08 0.06 0.06 -0.02 25 6 -0.04 -0.05 -0.05 -0.06 0.07 0.06 -0.05 0.03 0.02 26 1 -0.08 0.00 0.05 0.07 -0.04 -0.01 -0.03 -0.02 0.00 27 1 -0.10 -0.01 -0.02 0.07 -0.06 0.07 0.02 0.06 -0.01 28 1 -0.03 -0.06 -0.04 0.04 -0.05 0.08 -0.09 0.14 -0.01 29 1 0.00 0.00 -0.08 0.04 -0.06 0.07 -0.14 0.03 0.12 30 1 0.01 -0.02 0.05 -0.02 -0.03 0.02 0.04 -0.07 -0.02 31 1 0.05 0.07 0.08 0.03 -0.11 -0.10 0.10 -0.08 -0.15 32 1 0.02 0.03 0.06 0.01 0.03 -0.08 0.15 0.10 -0.10 33 1 -0.03 0.03 -0.01 -0.06 0.11 0.01 -0.05 -0.10 -0.04 34 1 -0.04 0.04 -0.01 0.00 0.13 0.00 -0.04 -0.01 -0.06 35 1 -0.07 -0.05 -0.01 0.08 -0.05 0.04 0.02 0.04 -0.04 36 1 0.11 -0.09 0.08 0.08 -0.06 0.02 0.00 0.06 -0.01 37 1 0.03 0.29 0.03 0.12 -0.22 -0.04 -0.03 0.00 0.01 38 1 0.09 0.12 0.25 0.18 -0.04 -0.21 0.00 0.02 -0.01 39 1 0.06 -0.08 -0.06 0.07 0.23 0.01 0.02 0.08 0.14 40 1 0.25 0.03 -0.02 -0.16 0.08 0.04 -0.06 0.05 0.01 41 1 0.17 0.01 0.11 0.07 0.11 0.15 0.09 -0.03 -0.02 42 1 0.13 0.06 0.07 0.02 0.18 0.00 0.09 -0.01 0.06 43 1 0.14 0.12 0.08 0.12 0.26 0.06 0.03 -0.05 0.03 44 1 0.00 0.00 -0.17 -0.03 0.05 0.11 -0.05 -0.03 0.00 45 1 -0.16 0.03 -0.11 0.10 -0.01 0.06 -0.04 -0.03 0.00 46 1 -0.18 -0.12 0.03 -0.02 0.07 -0.05 -0.04 -0.02 0.00 47 1 -0.10 0.02 0.09 -0.06 0.00 -0.07 -0.01 -0.03 0.00 48 1 0.08 0.22 0.10 0.06 -0.12 -0.14 -0.02 -0.10 -0.10 49 1 -0.03 0.09 -0.11 0.01 0.05 -0.01 0.01 0.19 0.20 50 1 -0.04 -0.03 0.14 0.07 0.09 -0.17 0.26 0.20 -0.15 51 1 0.04 0.03 -0.05 -0.13 0.00 0.10 -0.25 -0.21 -0.05 52 1 -0.20 -0.11 0.02 0.05 0.12 0.00 0.31 0.04 -0.01 53 1 0.02 -0.19 -0.16 -0.12 0.19 0.12 -0.20 0.36 0.14 16 17 18 A A A Frequencies -- 275.7260 281.6817 298.2878 Red. masses -- 1.7493 2.3385 4.2061 Frc consts -- 0.0784 0.1093 0.2205 IR Inten -- 1.4409 0.1610 1.2852 Dip. str. -- 20.8483 2.2806 17.1883 Rot. str. -- -3.5186 -2.1025 9.5061 E-M angle -- 104.5453 130.6400 55.2234 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.05 -0.13 0.03 -0.01 0.02 0.01 0.01 2 6 -0.01 0.02 -0.02 0.00 -0.04 -0.06 -0.02 0.03 0.04 3 6 -0.03 0.02 -0.04 -0.01 0.00 0.00 0.01 -0.01 -0.01 4 6 -0.04 0.00 -0.03 -0.01 0.01 -0.04 0.00 0.00 0.03 5 6 -0.04 0.00 -0.03 -0.01 0.02 -0.02 0.00 -0.02 0.00 6 6 -0.06 0.02 0.08 0.08 0.05 -0.06 -0.03 -0.05 -0.01 7 6 -0.01 0.03 0.01 0.05 0.02 0.00 0.00 -0.04 -0.05 8 8 0.07 0.00 0.00 0.05 0.04 0.00 0.01 0.09 -0.03 9 6 -0.06 -0.03 0.01 -0.05 0.02 0.03 0.01 0.05 0.01 10 1 -0.10 -0.06 -0.01 -0.15 0.05 0.03 0.04 0.02 0.01 11 6 -0.03 0.01 0.08 0.01 0.00 0.18 0.00 0.05 -0.04 12 6 -0.01 0.01 0.00 0.01 -0.01 0.05 -0.04 0.02 -0.06 13 6 -0.02 0.03 -0.02 0.03 0.00 0.01 -0.03 0.00 -0.07 14 6 0.00 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.07 -0.01 15 6 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.11 -0.02 -0.05 16 6 0.03 -0.03 -0.02 -0.02 -0.11 -0.04 -0.16 0.00 -0.01 17 6 0.02 -0.02 -0.03 -0.05 -0.01 0.02 -0.13 -0.04 -0.05 18 6 -0.01 0.04 0.02 0.09 0.02 -0.06 0.17 0.11 -0.05 19 1 -0.01 -0.03 -0.02 0.04 -0.09 0.02 -0.09 0.00 -0.06 20 16 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.09 0.05 0.14 21 6 0.02 0.00 0.01 0.00 -0.01 0.01 0.05 0.02 -0.05 22 6 0.02 0.00 0.00 0.00 -0.01 0.00 0.02 -0.01 0.05 23 16 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.12 0.02 24 6 -0.04 0.01 0.07 -0.04 -0.01 0.01 0.03 0.00 -0.03 25 6 0.05 -0.04 -0.04 0.03 0.03 -0.02 -0.04 -0.01 0.01 26 1 0.08 -0.04 -0.14 -0.17 0.10 0.14 0.02 -0.01 0.00 27 1 0.12 -0.04 0.01 -0.27 0.04 -0.11 0.04 0.04 0.01 28 1 0.01 0.06 0.01 0.01 -0.16 -0.05 -0.02 0.07 0.03 29 1 -0.05 0.00 -0.03 0.11 0.01 -0.10 -0.05 0.02 0.06 30 1 -0.03 0.02 -0.09 0.01 -0.05 0.05 0.00 0.01 -0.03 31 1 -0.07 0.11 0.18 0.09 -0.03 -0.14 -0.03 -0.01 0.04 32 1 -0.09 -0.11 0.14 0.12 0.14 -0.09 -0.08 -0.09 0.00 33 1 0.02 0.10 0.12 0.13 0.14 0.25 -0.02 0.07 -0.03 34 1 -0.07 -0.04 0.17 -0.03 -0.12 0.34 0.03 0.02 -0.04 35 1 0.03 -0.01 0.03 0.08 0.02 0.01 -0.08 -0.01 -0.13 36 1 0.02 -0.01 0.01 -0.06 0.05 -0.01 -0.16 0.02 -0.08 37 1 0.05 -0.04 -0.02 0.01 -0.22 -0.02 -0.17 0.10 -0.03 38 1 0.02 -0.03 -0.02 -0.02 -0.10 -0.15 -0.18 -0.01 0.08 39 1 0.02 -0.04 -0.08 -0.03 0.06 0.08 -0.15 -0.07 -0.02 40 1 0.04 -0.04 0.00 -0.18 -0.02 0.05 -0.10 -0.05 -0.05 41 1 -0.04 0.01 0.11 0.08 0.01 -0.01 0.36 0.00 -0.14 42 1 -0.05 0.00 -0.05 0.04 0.05 -0.14 0.24 0.29 0.06 43 1 0.06 0.09 0.01 0.19 0.01 -0.08 0.11 0.13 -0.04 44 1 0.01 0.00 0.03 -0.01 0.00 0.03 0.13 0.00 -0.18 45 1 0.04 0.00 0.01 0.02 -0.02 0.02 -0.12 0.06 -0.09 46 1 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.02 -0.09 0.07 47 1 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.08 0.10 48 1 -0.14 -0.03 0.05 -0.13 -0.08 -0.03 0.02 -0.05 -0.06 49 1 -0.04 0.04 0.20 -0.02 -0.01 0.14 0.01 0.04 0.03 50 1 0.07 0.05 0.04 0.03 0.06 -0.06 0.07 0.05 -0.07 51 1 -0.16 -0.32 -0.22 0.12 0.14 0.01 -0.14 -0.14 -0.03 52 1 0.51 -0.09 -0.02 -0.11 0.05 -0.03 0.14 -0.02 0.00 53 1 -0.11 0.31 0.16 0.10 -0.11 -0.04 -0.12 0.16 0.05 19 20 21 A A A Frequencies -- 311.6311 330.4980 334.0363 Red. masses -- 1.3492 1.6166 3.5186 Frc consts -- 0.0772 0.1040 0.2313 IR Inten -- 2.0284 3.5448 4.8332 Dip. str. -- 25.9673 42.7887 57.7234 Rot. str. -- -31.4870 7.8508 0.9021 E-M angle -- 164.0447 66.7814 87.8864 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 0.01 0.04 -0.05 0.00 0.04 -0.02 0.02 2 6 0.01 0.00 0.02 -0.10 0.06 -0.01 0.01 -0.01 0.00 3 6 0.01 0.00 0.00 0.00 -0.02 0.01 0.03 0.00 0.02 4 6 0.01 -0.02 0.02 0.00 0.01 -0.02 -0.04 0.08 0.03 5 6 0.00 -0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 6 6 0.04 0.02 -0.02 -0.04 -0.07 -0.01 0.03 -0.05 -0.05 7 6 0.02 0.03 0.01 -0.02 -0.04 -0.04 0.01 -0.09 -0.01 8 8 0.05 -0.03 -0.01 -0.05 0.05 -0.02 -0.03 0.03 0.01 9 6 0.01 -0.01 0.00 -0.01 -0.03 -0.02 -0.04 0.22 0.04 10 1 0.04 -0.02 0.00 -0.04 -0.08 -0.04 -0.03 0.30 0.07 11 6 0.00 0.01 -0.04 0.02 -0.02 0.06 -0.05 0.06 -0.06 12 6 0.01 0.01 -0.02 -0.01 -0.02 0.01 -0.07 0.00 0.05 13 6 -0.01 0.02 -0.01 -0.01 -0.02 -0.02 0.01 -0.07 0.01 14 6 0.01 -0.01 0.00 0.00 0.00 0.01 -0.04 0.02 0.10 15 6 -0.03 -0.03 0.00 0.01 0.02 0.01 -0.02 0.05 0.11 16 6 -0.03 0.02 0.02 0.01 0.00 0.01 0.00 -0.03 0.07 17 6 -0.01 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.07 0.01 18 6 -0.07 -0.01 0.01 0.05 0.01 0.02 0.05 -0.08 -0.15 19 1 -0.01 0.03 -0.02 -0.01 -0.06 0.00 -0.12 0.04 0.07 20 16 0.01 0.01 0.02 0.00 -0.01 0.00 0.04 -0.09 -0.02 21 6 0.01 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.03 22 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 -0.03 23 16 0.00 -0.01 0.01 0.01 0.02 -0.01 0.01 0.06 -0.05 24 6 0.00 -0.02 -0.04 0.06 0.04 0.02 -0.01 0.04 0.03 25 6 -0.02 0.01 0.01 0.02 0.02 0.01 -0.05 -0.04 -0.01 26 1 -0.05 0.07 0.07 0.04 -0.15 -0.10 0.04 -0.04 0.00 27 1 -0.08 0.06 -0.04 0.15 -0.04 0.07 0.05 -0.03 0.03 28 1 0.01 -0.05 0.02 -0.12 0.23 -0.05 0.03 -0.04 0.04 29 1 0.06 0.02 0.03 -0.26 -0.01 0.06 0.03 -0.02 -0.08 30 1 0.02 -0.03 0.00 -0.02 0.01 0.01 0.03 -0.01 0.02 31 1 0.05 -0.01 -0.06 -0.03 -0.04 0.03 0.02 -0.11 -0.13 32 1 0.08 0.06 -0.03 -0.09 -0.09 -0.01 0.03 0.04 -0.09 33 1 -0.03 0.00 -0.04 0.08 0.06 0.10 -0.07 -0.07 -0.11 34 1 0.00 0.03 -0.06 -0.01 -0.08 0.15 0.05 0.10 -0.18 35 1 -0.07 -0.04 0.02 0.06 0.04 -0.01 0.07 0.08 0.09 36 1 -0.01 -0.07 -0.02 -0.01 0.07 0.02 -0.05 0.12 0.13 37 1 -0.04 0.08 0.00 0.02 0.00 0.01 0.06 -0.02 0.08 38 1 -0.03 0.01 0.08 -0.01 -0.01 0.01 -0.07 -0.04 0.05 39 1 -0.03 -0.08 -0.06 0.02 0.04 0.02 0.00 -0.11 -0.02 40 1 0.06 -0.04 0.00 -0.04 0.01 -0.02 0.07 -0.07 0.01 41 1 -0.32 -0.03 0.47 -0.05 -0.07 0.37 -0.02 -0.05 -0.09 42 1 -0.32 -0.23 -0.40 -0.12 -0.07 -0.26 -0.05 -0.05 -0.32 43 1 0.36 0.18 -0.03 0.38 0.20 0.00 0.24 -0.16 -0.19 44 1 0.02 0.01 -0.04 -0.01 0.00 0.01 0.00 0.05 0.08 45 1 -0.03 0.02 -0.02 0.01 -0.01 0.01 0.08 -0.02 0.04 46 1 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.06 -0.04 47 1 0.00 0.02 0.01 0.01 -0.01 -0.01 0.01 -0.02 -0.05 48 1 -0.04 -0.11 -0.09 0.17 0.21 0.10 -0.04 -0.01 0.00 49 1 0.00 0.00 0.05 0.03 0.05 -0.18 -0.03 0.09 0.13 50 1 0.03 0.06 -0.12 -0.01 -0.09 0.14 0.09 0.08 -0.01 51 1 -0.05 -0.03 0.00 0.10 0.14 0.09 -0.17 -0.21 -0.11 52 1 0.04 0.01 -0.01 -0.16 0.05 0.00 0.14 -0.11 0.05 53 1 -0.04 0.06 0.03 0.08 -0.12 -0.04 -0.15 0.14 0.00 22 23 24 A A A Frequencies -- 343.2400 367.9047 370.4830 Red. masses -- 2.5734 2.8327 3.6905 Frc consts -- 0.1786 0.2259 0.2985 IR Inten -- 0.9058 3.9035 2.8239 Dip. str. -- 10.5275 42.3284 30.4082 Rot. str. -- -2.4627 3.9070 -6.9662 E-M angle -- 100.9872 72.9670 108.3327 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.03 -0.09 0.05 0.02 0.06 -0.10 0.00 2 6 0.14 -0.07 0.00 -0.08 0.06 0.00 0.00 -0.03 -0.05 3 6 -0.05 0.04 -0.04 -0.01 0.00 0.02 0.02 0.01 0.05 4 6 0.01 -0.05 0.00 0.05 -0.02 -0.02 -0.01 0.09 -0.02 5 6 -0.03 0.01 -0.01 0.05 -0.03 0.00 -0.01 0.06 0.02 6 6 -0.08 0.03 0.02 -0.03 0.01 0.05 0.05 0.01 -0.04 7 6 -0.04 0.02 0.02 -0.04 0.03 0.06 -0.01 -0.02 0.05 8 8 -0.08 0.05 0.03 -0.04 -0.04 0.05 -0.12 -0.05 0.05 9 6 0.02 -0.10 -0.01 0.07 0.00 -0.04 0.01 0.12 -0.02 10 1 0.06 -0.06 0.00 0.06 -0.06 -0.05 -0.04 0.17 0.00 11 6 -0.01 -0.08 -0.08 0.09 0.05 0.04 0.06 0.02 0.04 12 6 0.02 -0.02 0.02 0.03 0.01 -0.01 0.05 -0.02 -0.03 13 6 0.00 0.00 0.03 -0.04 0.05 0.02 0.02 -0.01 0.05 14 6 0.02 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.03 -0.11 15 6 0.05 0.10 -0.01 0.08 0.14 -0.03 0.10 0.03 -0.14 16 6 0.01 0.02 0.01 0.02 -0.03 0.00 0.03 0.03 -0.02 17 6 -0.01 0.05 0.05 0.04 -0.08 -0.02 0.06 0.02 0.04 18 6 0.09 0.05 -0.04 -0.07 0.04 -0.05 -0.02 -0.05 -0.03 19 1 0.02 0.01 0.03 0.03 0.00 -0.01 0.14 0.00 -0.03 20 16 0.01 -0.03 0.03 0.03 -0.06 0.06 -0.03 0.10 0.01 21 6 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 22 6 -0.03 -0.02 -0.01 -0.05 -0.01 -0.02 0.00 -0.01 0.03 23 16 -0.01 0.00 -0.04 -0.03 0.01 -0.04 -0.02 -0.11 0.02 24 6 -0.08 -0.04 0.06 0.05 -0.06 -0.09 -0.07 0.01 0.10 25 6 0.03 0.02 0.00 -0.01 -0.04 -0.01 -0.09 -0.03 -0.01 26 1 0.07 0.14 -0.02 -0.13 0.02 0.08 0.09 -0.15 -0.10 27 1 -0.03 -0.02 -0.03 -0.11 0.09 -0.02 0.13 -0.17 0.10 28 1 0.17 -0.21 0.06 -0.12 0.12 -0.09 0.02 -0.01 -0.03 29 1 0.27 -0.02 -0.06 -0.14 0.06 0.11 -0.05 -0.07 -0.14 30 1 -0.06 0.06 -0.08 -0.02 0.01 0.05 0.02 0.01 0.07 31 1 -0.10 0.09 0.08 -0.05 0.04 0.07 0.06 -0.11 -0.18 32 1 -0.10 -0.04 0.05 -0.01 -0.03 0.08 0.11 0.18 -0.10 33 1 -0.08 -0.19 -0.13 0.15 0.12 0.07 0.14 0.11 0.08 34 1 -0.02 0.04 -0.18 0.06 -0.02 0.14 0.06 -0.07 0.13 35 1 0.19 0.15 -0.11 0.32 0.21 -0.15 0.17 0.05 -0.20 36 1 -0.04 0.25 0.02 -0.08 0.38 0.00 0.03 0.13 -0.13 37 1 0.01 -0.05 0.02 0.04 -0.04 0.00 -0.09 0.07 -0.05 38 1 0.01 0.02 -0.07 -0.08 -0.05 -0.03 0.04 0.02 0.05 39 1 0.01 0.10 0.09 0.02 -0.17 -0.17 0.07 0.03 0.04 40 1 -0.08 0.07 0.03 0.17 -0.13 0.07 0.04 0.02 0.03 41 1 0.06 -0.02 0.17 -0.06 0.09 -0.17 -0.13 -0.01 0.06 42 1 -0.04 0.09 -0.26 -0.05 0.11 -0.04 -0.11 -0.09 -0.17 43 1 0.37 0.12 -0.07 -0.10 -0.07 -0.07 0.12 -0.08 -0.06 44 1 0.01 0.01 -0.02 0.03 0.04 -0.04 0.01 -0.04 -0.05 45 1 -0.03 -0.03 0.00 -0.06 -0.02 -0.01 -0.03 0.02 -0.03 46 1 -0.05 -0.03 0.00 -0.07 -0.01 -0.01 -0.04 -0.06 0.04 47 1 -0.01 -0.01 0.01 -0.03 -0.01 0.00 -0.03 0.04 0.06 48 1 -0.16 -0.06 0.05 0.04 -0.15 -0.13 -0.16 0.01 0.10 49 1 -0.03 -0.11 0.11 0.07 -0.09 -0.07 -0.04 -0.04 0.16 50 1 -0.10 -0.04 0.06 0.00 0.01 -0.16 -0.06 0.00 0.11 51 1 0.07 0.07 0.02 -0.08 -0.12 -0.01 -0.20 -0.16 -0.05 52 1 -0.01 0.04 -0.02 0.05 -0.06 0.01 -0.01 -0.10 0.07 53 1 0.06 -0.04 0.04 -0.06 0.05 -0.04 -0.17 0.10 -0.09 25 26 27 A A A Frequencies -- 385.4697 403.6629 409.5815 Red. masses -- 2.5209 3.3345 3.0779 Frc consts -- 0.2207 0.3201 0.3042 IR Inten -- 6.5830 0.9890 1.0027 Dip. str. -- 68.1306 9.7741 9.7662 Rot. str. -- 20.6181 -6.5295 1.2801 E-M angle -- 36.1430 145.6741 77.8296 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.04 -0.04 -0.05 0.10 -0.02 -0.05 0.01 0.02 2 6 0.00 0.00 0.01 -0.01 0.04 0.03 -0.03 -0.01 0.05 3 6 0.03 -0.03 -0.04 0.00 -0.03 -0.07 -0.03 0.00 0.01 4 6 -0.06 -0.03 0.01 -0.03 -0.05 0.00 -0.04 0.01 0.05 5 6 -0.04 -0.02 -0.01 -0.01 -0.06 -0.04 -0.02 0.00 -0.01 6 6 0.10 0.02 -0.06 -0.02 -0.06 0.04 -0.03 0.00 0.01 7 6 0.02 0.05 0.03 -0.04 -0.05 0.10 0.00 -0.01 -0.02 8 8 0.02 -0.04 0.01 -0.07 0.02 0.12 0.03 0.02 -0.02 9 6 -0.08 -0.08 0.01 -0.05 -0.02 0.02 -0.07 0.09 0.10 10 1 -0.06 -0.10 0.00 -0.03 -0.05 0.01 -0.08 0.17 0.13 11 6 -0.09 0.01 -0.01 -0.07 0.06 -0.01 -0.09 -0.04 0.01 12 6 -0.01 0.05 0.01 -0.03 0.05 -0.02 -0.03 -0.03 0.04 13 6 -0.01 0.06 0.02 -0.03 0.00 0.04 0.02 -0.04 0.02 14 6 -0.01 0.02 0.01 0.01 0.00 -0.03 -0.02 0.02 0.00 15 6 -0.02 0.08 -0.01 0.08 -0.10 0.01 0.03 0.12 -0.03 16 6 -0.03 -0.03 -0.03 0.07 -0.01 0.10 0.03 0.03 -0.06 17 6 0.01 -0.06 -0.02 0.06 -0.06 0.01 0.03 0.05 0.03 18 6 -0.10 0.02 -0.04 0.06 0.03 -0.14 -0.04 -0.08 0.06 19 1 -0.02 0.06 0.01 0.00 0.09 -0.01 0.00 -0.02 0.04 20 16 0.05 -0.02 0.04 -0.04 0.07 -0.07 0.02 0.06 0.00 21 6 0.03 -0.01 0.00 0.02 0.01 -0.01 0.06 -0.02 -0.01 22 6 -0.01 -0.02 0.00 0.03 0.01 0.01 0.00 -0.05 0.01 23 16 -0.01 -0.04 -0.03 0.01 -0.06 0.02 -0.01 -0.09 -0.03 24 6 0.01 0.07 0.08 0.05 0.01 -0.02 0.04 0.04 -0.14 25 6 0.03 0.08 0.04 0.06 0.03 0.00 0.16 -0.06 -0.04 26 1 0.11 -0.08 -0.12 -0.09 0.14 0.11 -0.05 0.02 0.03 27 1 0.18 -0.03 0.01 -0.11 0.18 -0.13 -0.04 0.03 0.01 28 1 0.02 0.05 0.06 -0.01 0.00 0.03 -0.04 -0.01 0.03 29 1 -0.05 -0.03 0.00 0.05 0.08 0.08 -0.01 0.01 0.06 30 1 0.06 -0.08 -0.10 0.01 -0.03 -0.12 -0.04 0.00 0.03 31 1 0.12 -0.09 -0.18 -0.10 0.00 0.05 -0.03 0.02 0.05 32 1 0.22 0.14 -0.09 0.03 -0.12 0.08 -0.07 -0.04 0.02 33 1 -0.15 -0.01 -0.02 -0.12 0.07 0.00 -0.17 -0.17 -0.06 34 1 -0.13 0.08 -0.04 -0.07 0.07 -0.02 -0.01 0.05 -0.15 35 1 0.09 0.10 -0.05 0.05 -0.11 0.05 0.13 0.15 -0.08 36 1 -0.08 0.17 0.00 0.11 -0.14 0.00 -0.02 0.24 0.03 37 1 0.00 -0.08 -0.02 -0.01 0.17 0.05 0.05 -0.11 -0.03 38 1 -0.10 -0.04 -0.09 0.11 -0.02 0.30 0.00 0.03 -0.20 39 1 -0.01 -0.15 -0.13 0.04 -0.14 -0.14 0.04 0.11 0.12 40 1 0.12 -0.11 0.07 0.21 -0.08 0.04 -0.06 0.08 -0.01 41 1 -0.13 0.10 -0.15 0.07 0.04 -0.20 -0.09 -0.06 0.12 42 1 -0.07 0.02 0.00 0.01 0.14 -0.24 -0.05 -0.13 0.05 43 1 -0.17 -0.08 -0.04 0.18 -0.11 -0.19 -0.03 -0.03 0.07 44 1 0.05 0.02 -0.02 -0.04 -0.04 0.03 0.02 -0.03 0.05 45 1 0.01 -0.01 -0.01 0.06 0.03 0.00 0.10 -0.04 0.01 46 1 -0.03 -0.02 0.00 0.02 0.00 0.02 -0.05 -0.08 0.03 47 1 -0.01 0.01 0.02 0.01 0.03 0.01 -0.02 0.03 0.06 48 1 0.07 0.23 0.16 0.09 0.05 0.01 0.17 -0.02 -0.17 49 1 -0.05 0.13 -0.02 0.01 0.07 -0.04 -0.01 0.11 -0.20 50 1 0.06 -0.06 0.21 0.11 -0.02 0.01 0.02 0.10 -0.20 51 1 0.15 0.24 0.13 0.14 0.14 0.06 0.24 -0.02 -0.20 52 1 -0.14 0.17 -0.06 0.00 0.12 -0.09 0.21 -0.11 0.01 53 1 0.12 -0.09 0.08 0.12 -0.06 0.08 0.21 -0.14 0.07 28 29 30 A A A Frequencies -- 434.1223 443.3421 446.5473 Red. masses -- 2.4825 3.3602 3.8466 Frc consts -- 0.2757 0.3891 0.4519 IR Inten -- 2.9426 1.4225 7.5069 Dip. str. -- 27.0411 12.8004 67.0658 Rot. str. -- 6.9825 -9.0780 2.3931 E-M angle -- 68.4362 127.7449 86.3427 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.09 0.05 0.00 0.02 0.05 -0.01 0.04 0.06 2 6 -0.02 -0.02 0.01 0.04 0.05 -0.07 0.05 0.04 -0.02 3 6 -0.03 0.05 0.10 0.09 0.00 0.06 0.09 -0.04 0.04 4 6 -0.01 0.04 0.02 0.01 0.10 -0.05 -0.07 0.12 0.00 5 6 -0.01 0.08 0.05 0.07 0.03 0.02 -0.01 0.03 -0.01 6 6 0.03 0.10 -0.03 0.04 -0.06 0.02 0.06 -0.14 0.01 7 6 -0.02 0.06 0.02 -0.02 -0.03 0.02 -0.03 -0.12 0.08 8 8 -0.07 0.00 0.01 -0.02 0.00 0.03 -0.04 0.00 0.11 9 6 0.00 -0.10 -0.01 0.01 -0.09 -0.07 -0.09 -0.03 0.00 10 1 0.00 -0.12 -0.01 -0.03 -0.20 -0.11 -0.11 -0.10 -0.02 11 6 -0.02 -0.05 -0.01 0.00 -0.08 -0.01 -0.08 -0.04 0.00 12 6 0.01 0.00 0.00 -0.06 -0.04 0.08 -0.05 -0.03 -0.11 13 6 -0.02 0.04 0.01 -0.05 0.05 -0.02 -0.08 -0.02 -0.05 14 6 0.00 -0.01 0.00 -0.08 0.03 0.10 0.01 -0.04 -0.08 15 6 -0.02 -0.06 0.01 -0.08 0.06 0.13 0.07 -0.01 -0.10 16 6 -0.02 -0.02 0.04 0.04 0.03 -0.07 0.04 0.05 -0.06 17 6 -0.01 -0.04 -0.01 0.02 0.02 -0.08 -0.04 0.07 -0.08 18 6 0.04 0.08 -0.06 -0.02 0.09 0.00 -0.03 0.03 0.08 19 1 0.00 -0.02 0.00 -0.11 -0.09 0.07 -0.02 -0.04 -0.12 20 16 -0.01 -0.01 -0.01 0.00 0.09 -0.05 0.03 -0.08 0.06 21 6 -0.02 0.01 0.00 0.08 -0.05 0.00 -0.03 0.02 0.00 22 6 0.01 0.02 0.00 0.00 -0.07 0.00 0.02 0.03 0.00 23 16 0.01 0.02 0.01 -0.02 -0.06 -0.02 0.03 0.08 0.01 24 6 -0.02 0.04 -0.11 0.03 -0.04 0.03 0.00 0.05 -0.01 25 6 0.11 -0.09 -0.02 -0.07 -0.01 0.00 0.05 -0.02 -0.04 26 1 0.10 -0.16 -0.13 -0.06 0.01 0.18 -0.10 0.07 0.28 27 1 0.15 -0.18 0.20 -0.10 0.03 -0.03 -0.16 0.11 -0.09 28 1 -0.02 -0.01 0.01 0.05 -0.08 -0.04 0.11 -0.16 0.07 29 1 -0.06 -0.06 -0.06 0.10 0.05 -0.19 0.20 0.07 -0.22 30 1 -0.03 0.05 0.16 0.08 0.02 0.09 0.09 -0.04 0.02 31 1 0.08 -0.07 -0.19 0.01 -0.08 -0.02 -0.01 -0.21 -0.13 32 1 0.09 0.30 -0.11 0.04 -0.01 0.00 0.13 0.01 -0.04 33 1 -0.05 -0.06 -0.01 0.03 -0.16 -0.05 -0.08 0.07 0.06 34 1 -0.05 -0.01 -0.02 -0.04 -0.02 -0.03 -0.07 -0.11 0.07 35 1 -0.05 -0.07 0.03 -0.12 0.05 0.15 0.07 -0.01 -0.13 36 1 0.00 -0.11 -0.01 0.01 -0.01 0.19 0.07 0.01 -0.09 37 1 -0.04 0.06 0.02 0.21 -0.15 -0.01 -0.01 0.10 -0.08 38 1 -0.01 -0.03 0.12 0.00 0.03 -0.27 0.10 0.06 0.01 39 1 -0.01 -0.10 -0.12 -0.01 -0.10 -0.21 0.00 0.16 -0.06 40 1 0.09 -0.07 0.04 0.17 -0.03 -0.01 -0.11 0.10 -0.15 41 1 0.07 0.06 -0.08 0.02 0.04 0.04 0.03 -0.06 0.16 42 1 0.02 0.16 -0.10 -0.02 0.11 0.00 0.00 0.01 0.14 43 1 0.09 0.04 -0.08 0.00 0.14 0.01 -0.08 0.18 0.11 44 1 -0.01 0.00 -0.01 -0.03 -0.05 0.15 0.05 0.03 -0.10 45 1 -0.02 0.02 0.00 0.23 -0.09 0.04 -0.13 0.04 -0.02 46 1 0.03 0.03 0.00 -0.06 -0.12 0.02 0.06 0.05 -0.01 47 1 0.01 -0.01 -0.02 -0.02 0.01 0.07 0.04 -0.02 -0.03 48 1 0.08 -0.06 -0.16 -0.04 -0.07 0.01 0.01 0.03 -0.02 49 1 -0.01 0.02 -0.16 0.06 -0.07 0.10 -0.04 0.12 0.04 50 1 -0.13 0.11 -0.18 0.04 -0.01 0.00 0.09 0.07 -0.03 51 1 0.15 -0.11 -0.22 -0.17 -0.11 0.05 0.05 -0.03 -0.11 52 1 0.15 -0.23 0.12 -0.08 -0.07 0.06 0.05 -0.07 0.02 53 1 0.14 -0.16 -0.03 -0.13 0.07 -0.15 0.06 -0.05 -0.05 31 32 33 A A A Frequencies -- 472.3712 479.3932 489.4216 Red. masses -- 4.0395 2.8345 2.6411 Frc consts -- 0.5311 0.3838 0.3727 IR Inten -- 0.5830 4.3674 4.7825 Dip. str. -- 4.9237 36.3442 38.9832 Rot. str. -- -3.1659 8.7589 28.4608 E-M angle -- 124.8037 8.0700 33.3499 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.02 -0.01 -0.06 0.01 -0.01 -0.01 2 6 -0.01 0.01 -0.01 -0.06 -0.03 0.03 0.00 -0.02 0.01 3 6 0.01 0.00 0.00 -0.03 0.00 -0.06 -0.02 0.00 -0.01 4 6 0.01 0.00 -0.01 0.06 -0.09 0.02 0.03 -0.03 0.01 5 6 0.01 0.00 -0.01 0.00 -0.01 -0.04 0.00 0.01 -0.01 6 6 0.01 0.00 0.00 0.03 0.07 0.00 0.02 0.01 -0.05 7 6 0.00 0.00 0.00 -0.03 0.03 0.11 -0.02 0.00 0.01 8 8 0.02 0.00 0.00 -0.02 -0.04 0.10 0.12 0.00 0.00 9 6 0.00 0.00 0.01 0.03 0.12 0.10 0.03 0.03 0.01 10 1 -0.02 0.02 0.01 0.00 0.33 0.16 0.03 0.08 0.03 11 6 0.00 -0.05 0.01 0.04 -0.10 0.01 0.02 -0.05 -0.03 12 6 -0.03 -0.04 0.08 -0.02 -0.11 0.02 -0.06 -0.07 -0.07 13 6 -0.01 0.02 0.01 -0.04 -0.01 -0.02 -0.12 -0.02 -0.05 14 6 -0.03 -0.08 0.06 -0.03 -0.04 -0.01 0.00 -0.04 0.03 15 6 -0.02 0.06 0.02 -0.04 -0.03 -0.02 0.10 0.04 0.06 16 6 0.02 0.02 -0.05 0.02 0.06 -0.11 0.02 -0.07 0.18 17 6 0.04 0.01 -0.01 0.02 0.01 -0.10 -0.09 -0.02 -0.01 18 6 -0.01 0.02 0.01 0.04 0.05 0.00 -0.04 0.07 0.05 19 1 -0.06 -0.06 0.07 -0.01 -0.16 0.01 -0.10 -0.11 -0.08 20 16 -0.09 -0.06 -0.01 0.01 0.00 0.01 -0.02 0.04 -0.05 21 6 -0.14 0.21 0.00 0.01 -0.03 0.00 0.02 0.00 0.00 22 6 0.08 0.23 0.01 0.00 -0.02 0.00 0.01 0.00 0.00 23 16 0.12 -0.13 -0.01 0.00 0.05 0.01 0.01 -0.01 -0.01 24 6 0.01 -0.01 0.01 -0.01 0.00 0.02 -0.02 0.00 0.01 25 6 -0.01 0.01 -0.01 0.00 0.04 -0.04 -0.01 0.02 -0.01 26 1 -0.02 0.00 0.01 0.00 -0.03 -0.12 0.03 0.00 -0.04 27 1 -0.01 0.01 -0.01 0.04 0.00 -0.03 0.03 -0.02 0.01 28 1 -0.02 0.02 -0.03 -0.13 0.19 -0.09 -0.01 0.05 -0.02 29 1 -0.02 0.00 0.02 -0.22 -0.06 0.26 -0.04 -0.03 0.07 30 1 0.01 0.00 0.00 -0.01 -0.04 -0.04 -0.02 0.00 0.00 31 1 0.00 0.00 0.01 -0.01 -0.01 -0.11 0.01 -0.12 -0.21 32 1 0.02 -0.01 0.01 0.19 0.13 0.00 0.14 0.17 -0.10 33 1 -0.01 -0.15 -0.04 -0.02 -0.27 -0.07 0.02 -0.01 -0.01 34 1 0.03 0.02 -0.07 0.16 -0.05 -0.15 0.08 -0.10 -0.02 35 1 0.04 0.08 -0.07 -0.17 -0.06 -0.01 0.39 0.12 -0.05 36 1 -0.05 0.14 0.09 0.07 -0.15 0.02 -0.10 0.32 0.06 37 1 0.08 -0.10 -0.02 0.07 0.00 -0.10 -0.01 0.15 0.14 38 1 -0.01 0.02 -0.17 0.03 0.06 -0.17 0.02 -0.08 0.36 39 1 0.01 -0.04 -0.06 -0.01 -0.08 -0.19 0.01 0.18 0.00 40 1 0.09 -0.01 0.02 0.15 -0.01 -0.07 -0.23 0.03 -0.08 41 1 0.01 0.01 0.01 0.12 -0.03 0.06 0.08 -0.04 0.06 42 1 -0.01 0.03 0.01 0.04 0.11 0.00 0.01 0.15 0.14 43 1 -0.01 0.02 0.01 0.09 0.13 0.01 -0.11 0.18 0.08 44 1 -0.02 0.05 -0.27 0.00 -0.01 0.03 -0.03 -0.02 0.06 45 1 -0.39 0.35 -0.08 0.03 -0.04 0.01 0.08 -0.01 0.01 46 1 0.24 0.42 -0.05 0.00 -0.04 0.01 -0.01 -0.02 0.00 47 1 0.01 0.08 -0.23 0.01 -0.02 0.02 0.00 0.01 0.01 48 1 -0.01 0.00 0.01 -0.07 0.05 0.05 -0.05 0.02 0.02 49 1 0.01 -0.02 0.02 0.01 -0.04 0.03 0.00 -0.02 0.02 50 1 0.01 -0.01 0.02 -0.01 -0.06 0.08 -0.03 -0.01 0.03 51 1 -0.02 0.00 0.01 0.02 0.07 -0.01 -0.01 0.02 0.00 52 1 -0.01 0.01 -0.01 0.01 0.08 -0.09 -0.02 0.02 -0.02 53 1 -0.02 0.02 -0.02 0.01 0.04 0.01 -0.01 0.02 -0.01 34 35 36 A A A Frequencies -- 512.4260 522.8092 542.4063 Red. masses -- 3.6509 2.6999 3.2295 Frc consts -- 0.5648 0.4348 0.5598 IR Inten -- 0.5607 0.5592 3.9529 Dip. str. -- 4.3650 4.2668 29.0737 Rot. str. -- 3.2976 6.3152 -14.8580 E-M angle -- 74.5521 46.0812 120.4458 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.09 0.02 0.02 0.00 -0.03 -0.05 0.02 2 6 0.00 0.00 -0.09 0.02 -0.01 0.05 -0.01 -0.02 -0.02 3 6 0.01 0.07 -0.03 -0.08 0.01 -0.01 0.03 0.05 0.06 4 6 -0.07 0.02 -0.04 -0.01 -0.07 0.01 0.11 -0.05 -0.01 5 6 0.05 -0.10 0.09 -0.07 -0.02 0.02 0.11 0.07 -0.06 6 6 0.01 0.20 0.03 -0.01 0.02 -0.02 0.03 0.08 0.04 7 6 -0.01 0.09 0.04 -0.01 -0.05 0.08 0.02 0.00 0.01 8 8 -0.04 -0.03 0.02 0.00 0.00 0.10 -0.08 0.00 0.01 9 6 -0.10 0.05 -0.03 0.06 -0.03 -0.11 -0.01 -0.09 0.14 10 1 -0.15 0.05 -0.03 0.16 -0.09 -0.12 -0.04 -0.14 0.12 11 6 -0.09 -0.02 0.01 0.08 0.12 -0.02 -0.11 0.08 0.02 12 6 -0.06 -0.04 -0.05 -0.03 0.03 -0.07 -0.05 0.09 -0.10 13 6 -0.01 -0.06 -0.04 0.00 -0.07 -0.05 0.02 -0.06 -0.05 14 6 -0.03 -0.01 -0.01 -0.04 0.03 0.05 -0.02 0.08 0.01 15 6 0.02 0.00 -0.01 -0.05 0.06 0.09 0.01 0.03 0.05 16 6 0.02 0.01 0.00 0.03 0.05 -0.05 0.02 0.00 0.02 17 6 -0.02 0.01 -0.03 -0.01 0.02 -0.07 -0.04 0.00 -0.05 18 6 0.05 -0.05 0.01 0.04 -0.10 0.02 0.03 -0.09 0.01 19 1 -0.07 -0.05 -0.05 -0.11 0.06 -0.06 -0.07 0.11 -0.09 20 16 0.01 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 0.01 21 6 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 0.00 22 6 0.02 0.01 0.00 -0.01 0.01 0.00 0.01 0.01 0.00 23 16 0.01 0.00 0.00 0.00 -0.04 -0.01 0.00 -0.03 -0.01 24 6 0.18 -0.11 -0.02 -0.06 0.05 -0.03 0.03 -0.06 0.04 25 6 -0.05 -0.06 0.21 0.03 -0.02 0.03 -0.01 0.06 -0.15 26 1 0.05 -0.02 -0.20 0.08 0.04 -0.10 -0.04 -0.06 0.03 27 1 0.08 -0.06 0.01 0.08 -0.01 0.06 -0.05 -0.09 0.04 28 1 0.06 -0.10 0.02 0.05 -0.02 0.11 -0.10 0.13 -0.19 29 1 0.11 0.03 -0.20 0.05 0.00 0.06 -0.17 -0.07 0.15 30 1 0.03 0.04 -0.04 -0.07 0.00 -0.07 0.02 0.04 0.18 31 1 -0.01 0.23 0.06 -0.04 -0.12 -0.20 0.03 0.09 0.05 32 1 0.06 0.11 0.08 0.12 0.19 -0.08 -0.01 0.08 0.04 33 1 -0.04 0.06 0.04 0.27 0.40 0.11 -0.33 0.14 0.04 34 1 -0.07 -0.09 0.06 0.01 -0.11 0.27 -0.05 0.08 -0.04 35 1 0.05 0.01 -0.02 -0.13 0.04 0.12 0.01 0.03 0.10 36 1 0.01 0.04 0.01 0.03 -0.03 0.11 0.01 0.01 0.02 37 1 0.01 0.06 -0.01 0.17 -0.08 -0.01 0.07 0.05 0.01 38 1 0.03 0.01 0.05 -0.02 0.05 -0.20 -0.01 -0.01 0.05 39 1 0.01 0.12 0.05 0.01 0.08 0.01 0.01 0.13 0.06 40 1 -0.12 0.06 -0.11 -0.07 0.07 -0.15 -0.17 0.05 -0.14 41 1 0.09 -0.10 0.05 0.05 -0.12 0.05 0.00 -0.09 0.04 42 1 0.05 -0.02 0.03 0.06 -0.13 0.05 0.04 -0.15 0.04 43 1 0.05 0.02 0.03 0.02 -0.04 0.03 -0.01 -0.05 0.03 44 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.02 0.01 -0.02 45 1 0.00 0.01 0.00 0.02 0.01 0.00 -0.01 0.02 -0.01 46 1 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 0.02 0.00 47 1 0.01 0.00 0.00 -0.02 0.02 -0.01 -0.01 0.02 0.00 48 1 0.35 -0.18 -0.06 0.01 0.02 -0.04 -0.18 -0.02 0.07 49 1 0.12 -0.02 -0.11 -0.09 0.07 -0.07 0.15 -0.24 0.12 50 1 0.14 -0.03 -0.09 -0.08 0.06 -0.05 -0.04 -0.11 0.09 51 1 -0.11 -0.07 0.35 0.10 0.04 -0.04 -0.09 -0.01 -0.08 52 1 -0.10 0.02 0.13 0.05 -0.02 0.02 -0.05 0.02 -0.10 53 1 -0.10 0.02 0.14 0.08 -0.10 0.13 -0.05 0.12 -0.29 37 38 39 A A A Frequencies -- 564.4223 633.9409 650.8160 Red. masses -- 3.0969 3.7408 3.9639 Frc consts -- 0.5813 0.8857 0.9892 IR Inten -- 15.6027 0.9476 8.6914 Dip. str. -- 110.2814 5.9634 53.2768 Rot. str. -- 8.2215 -6.9964 32.6062 E-M angle -- 83.1217 137.3526 15.4560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.03 0.02 -0.02 0.17 -0.01 -0.02 0.03 2 6 0.02 0.03 -0.06 0.02 0.02 0.11 -0.02 0.02 0.04 3 6 -0.12 0.08 0.03 -0.07 -0.06 0.06 -0.11 -0.04 -0.02 4 6 0.05 -0.01 -0.04 -0.07 0.05 0.02 -0.08 0.16 0.06 5 6 0.07 0.04 0.03 0.00 -0.10 -0.11 0.01 -0.06 -0.05 6 6 -0.14 -0.06 -0.11 -0.03 0.09 0.02 -0.09 -0.03 -0.04 7 6 -0.06 -0.11 0.04 -0.05 0.11 -0.01 -0.04 0.05 0.05 8 8 0.18 0.05 0.06 0.03 -0.01 -0.04 0.02 -0.02 0.03 9 6 -0.02 -0.04 0.03 -0.01 0.01 -0.09 -0.03 0.05 0.02 10 1 -0.06 -0.09 0.01 0.07 -0.15 -0.13 -0.04 0.05 0.02 11 6 -0.06 0.03 0.02 0.00 0.05 -0.03 0.04 -0.11 0.00 12 6 -0.03 0.04 0.05 -0.09 -0.05 0.04 0.17 -0.01 -0.08 13 6 -0.03 0.00 0.06 -0.03 -0.03 0.04 0.04 0.01 -0.04 14 6 -0.02 0.00 -0.04 -0.09 -0.14 0.01 0.16 0.22 -0.02 15 6 0.00 -0.02 -0.07 -0.01 -0.03 -0.05 -0.01 0.05 0.09 16 6 0.01 0.02 -0.05 0.01 0.02 -0.03 -0.02 -0.01 0.05 17 6 0.06 0.01 0.06 0.05 0.02 0.06 -0.05 -0.03 -0.04 18 6 -0.01 -0.01 -0.01 0.03 -0.04 0.00 0.01 0.02 -0.01 19 1 0.04 0.09 0.06 -0.14 0.01 0.06 0.24 -0.07 -0.10 20 16 0.01 -0.01 0.02 0.00 0.02 0.00 0.00 -0.02 0.00 21 6 0.01 0.00 0.00 0.02 0.00 -0.01 -0.06 0.00 0.02 22 6 0.01 0.00 0.00 0.02 0.00 0.00 -0.05 0.00 -0.01 23 16 0.00 0.01 0.01 0.01 0.03 0.00 0.00 -0.05 0.00 24 6 0.05 -0.06 0.01 0.10 -0.09 0.02 0.10 -0.08 0.02 25 6 -0.03 0.01 0.02 0.00 0.07 -0.19 0.00 0.04 -0.08 26 1 0.08 0.01 -0.22 0.05 -0.01 0.12 0.04 -0.02 -0.08 27 1 0.10 -0.08 0.11 0.06 -0.01 0.18 0.07 -0.02 0.09 28 1 -0.01 0.04 -0.11 0.07 -0.12 0.21 0.04 -0.15 0.14 29 1 -0.01 0.02 -0.01 0.09 0.02 -0.06 0.10 0.03 -0.20 30 1 -0.19 0.21 0.08 -0.07 -0.05 0.04 -0.15 0.04 0.00 31 1 -0.18 -0.28 -0.39 0.08 -0.04 -0.06 -0.05 -0.14 -0.13 32 1 0.00 0.25 -0.23 0.06 0.20 -0.01 0.03 0.08 -0.06 33 1 -0.15 -0.05 -0.02 0.17 0.15 0.02 0.01 -0.13 -0.01 34 1 -0.06 0.11 -0.06 -0.02 -0.08 0.12 0.04 -0.06 -0.05 35 1 -0.07 -0.04 -0.05 0.06 0.00 -0.18 -0.22 -0.01 0.31 36 1 0.05 -0.08 -0.05 -0.02 0.09 0.08 0.06 -0.23 -0.13 37 1 -0.07 -0.05 -0.04 -0.07 -0.03 -0.03 0.11 -0.07 0.08 38 1 0.03 0.03 -0.08 0.04 0.02 -0.04 -0.08 -0.01 -0.06 39 1 0.03 -0.06 0.01 0.04 -0.01 0.06 -0.04 0.00 -0.01 40 1 0.13 -0.01 0.09 0.07 0.02 0.06 -0.07 -0.02 -0.06 41 1 -0.01 0.01 -0.04 0.07 -0.05 -0.03 0.03 0.00 0.02 42 1 -0.03 0.02 -0.04 0.01 0.06 -0.05 0.03 -0.01 0.03 43 1 0.03 -0.08 -0.03 0.10 -0.09 -0.02 -0.01 0.08 0.01 44 1 0.02 0.00 -0.02 -0.02 -0.02 0.05 0.01 0.04 -0.07 45 1 -0.01 0.00 0.00 0.07 -0.02 0.01 -0.14 0.03 0.00 46 1 0.01 0.00 0.00 0.02 -0.03 0.01 -0.03 0.06 -0.02 47 1 0.02 0.00 0.01 0.02 0.01 0.02 -0.05 -0.05 -0.05 48 1 0.02 -0.10 -0.02 0.03 0.03 0.09 0.11 -0.02 0.05 49 1 0.12 -0.17 -0.02 0.07 -0.03 0.08 0.05 0.00 0.03 50 1 -0.08 -0.04 -0.02 0.27 -0.18 0.11 0.20 -0.11 0.05 51 1 -0.08 -0.04 0.08 -0.01 0.10 -0.07 -0.01 0.06 0.01 52 1 -0.09 -0.02 0.06 0.00 0.18 -0.31 -0.01 0.12 -0.18 53 1 -0.06 0.04 -0.11 -0.01 0.10 -0.13 -0.01 0.06 -0.04 40 41 42 A A A Frequencies -- 668.4171 686.8006 695.4629 Red. masses -- 5.8245 4.0993 3.3571 Frc consts -- 1.5332 1.1393 0.9567 IR Inten -- 3.6592 13.6650 3.2157 Dip. str. -- 21.8398 79.3754 18.4461 Rot. str. -- -10.1032 3.0427 8.9381 E-M angle -- 143.9670 80.9575 74.3384 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 -0.10 -0.09 -0.19 0.02 0.02 0.04 2 6 0.01 0.01 0.01 -0.13 -0.11 0.06 0.03 0.03 -0.02 3 6 -0.01 -0.01 0.01 0.04 0.04 -0.14 -0.02 -0.01 0.03 4 6 0.00 -0.01 -0.01 -0.06 0.21 0.22 0.01 -0.03 -0.04 5 6 0.00 -0.01 0.00 0.04 0.05 0.02 -0.01 -0.02 -0.01 6 6 0.00 -0.01 0.00 0.01 0.01 -0.05 -0.01 -0.01 0.01 7 6 0.00 0.02 0.00 0.01 -0.07 0.01 0.00 0.01 0.01 8 8 0.00 0.00 -0.01 0.01 0.02 0.03 -0.01 -0.01 0.00 9 6 0.01 0.02 -0.02 0.08 -0.09 0.08 -0.02 0.02 0.00 10 1 0.00 0.08 -0.01 0.24 -0.33 0.02 -0.06 0.06 0.00 11 6 0.01 -0.04 0.00 0.07 0.06 -0.01 -0.01 -0.02 0.01 12 6 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.03 0.01 0.01 13 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 14 6 0.01 0.07 -0.02 -0.02 -0.10 0.02 0.03 0.01 0.01 15 6 0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.02 0.01 0.01 -0.02 -0.01 0.00 -0.01 17 6 0.01 0.00 0.02 0.00 0.01 0.00 -0.01 -0.01 -0.02 18 6 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.02 -0.02 -0.03 -0.05 0.05 0.02 0.02 -0.01 0.00 20 16 -0.10 -0.07 0.03 -0.04 0.00 0.01 -0.13 -0.06 0.05 21 6 0.25 0.00 -0.02 0.09 0.02 -0.04 0.27 0.09 -0.13 22 6 0.43 0.07 0.13 0.01 0.02 -0.01 -0.13 0.04 -0.10 23 16 -0.19 0.02 -0.06 0.00 0.02 0.00 0.06 0.00 0.03 24 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 26 1 0.01 0.02 0.03 -0.08 -0.13 -0.26 0.02 0.02 0.03 27 1 0.00 0.01 0.01 0.03 -0.05 -0.14 0.00 0.00 0.04 28 1 0.00 0.03 0.00 -0.05 -0.33 0.20 0.01 0.06 -0.04 29 1 -0.01 0.00 0.04 0.07 -0.08 -0.27 0.00 0.03 0.02 30 1 -0.01 0.00 -0.01 0.03 0.01 0.04 -0.03 0.00 -0.01 31 1 0.01 -0.02 0.00 -0.11 0.18 0.06 0.02 -0.05 -0.02 32 1 0.00 0.01 0.00 -0.01 -0.18 0.04 0.00 0.04 -0.02 33 1 0.05 0.00 0.01 -0.01 0.09 0.00 -0.02 -0.06 -0.01 34 1 0.00 -0.08 0.04 0.09 0.05 -0.01 -0.01 0.02 -0.03 35 1 -0.06 0.00 0.08 0.04 0.01 -0.09 0.00 -0.01 0.01 36 1 0.02 -0.05 -0.03 -0.02 0.07 0.07 0.01 -0.01 -0.01 37 1 0.01 -0.05 0.03 0.02 -0.03 -0.01 -0.01 0.04 -0.01 38 1 -0.02 0.00 -0.04 0.02 0.02 -0.05 -0.02 -0.01 0.03 39 1 0.00 -0.01 0.02 -0.01 -0.02 -0.03 -0.01 0.01 0.00 40 1 0.02 0.00 0.02 0.04 0.01 0.00 -0.04 -0.01 -0.02 41 1 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 0.01 0.01 42 1 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 -0.02 0.02 43 1 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.01 44 1 0.32 -0.34 -0.33 0.04 0.04 0.04 0.19 0.37 0.14 45 1 -0.11 0.15 -0.12 0.13 -0.03 -0.02 0.43 -0.11 -0.05 46 1 0.28 0.11 0.13 -0.04 -0.07 0.02 -0.30 -0.27 0.00 47 1 0.32 0.16 0.09 0.00 0.11 0.07 -0.15 0.40 0.24 48 1 0.00 0.01 0.00 0.03 -0.04 0.00 0.01 0.01 0.00 49 1 -0.01 0.01 0.00 0.07 -0.06 0.01 -0.01 0.02 0.00 50 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.00 51 1 0.00 0.00 -0.01 0.01 0.03 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 0.04 -0.04 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 0.03 -0.01 0.00 -0.01 0.01 43 44 45 A A A Frequencies -- 702.2789 735.9661 761.4247 Red. masses -- 2.5189 3.4100 3.6577 Frc consts -- 0.7319 1.0882 1.2494 IR Inten -- 5.0318 4.0417 6.4687 Dip. str. -- 28.5837 21.9083 33.8920 Rot. str. -- -0.0038 -28.5486 -3.4684 E-M angle -- 90.0372 152.8046 96.8124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.01 -0.05 0.01 0.02 -0.04 0.01 2 6 0.02 0.03 -0.02 0.05 0.08 -0.13 -0.03 -0.07 0.05 3 6 -0.06 0.00 0.02 -0.01 -0.13 -0.05 0.12 0.02 -0.03 4 6 0.00 0.02 -0.01 0.09 0.13 0.02 -0.02 0.00 0.03 5 6 -0.02 -0.04 -0.02 -0.02 -0.04 -0.02 -0.01 -0.01 0.00 6 6 -0.02 0.00 0.00 -0.05 -0.04 0.01 0.00 0.10 0.00 7 6 0.03 -0.02 0.02 -0.12 0.22 0.03 -0.08 -0.04 -0.03 8 8 -0.02 0.00 0.04 0.04 -0.03 -0.04 0.04 0.02 -0.03 9 6 0.00 -0.01 0.00 0.07 -0.04 0.13 0.05 -0.01 -0.09 10 1 -0.02 -0.10 -0.03 0.05 -0.26 0.06 0.10 -0.06 -0.10 11 6 0.02 0.07 0.04 0.03 0.06 0.03 0.04 0.00 0.03 12 6 0.10 0.05 0.18 -0.01 0.01 -0.03 -0.08 0.02 0.18 13 6 0.06 0.02 -0.04 -0.07 -0.04 0.01 -0.15 -0.06 0.04 14 6 0.05 -0.06 0.07 -0.02 -0.02 -0.01 -0.06 0.28 -0.05 15 6 0.01 -0.05 -0.03 0.00 0.01 0.01 0.07 -0.01 -0.10 16 6 -0.01 -0.03 -0.05 0.01 0.02 0.00 0.03 -0.02 -0.04 17 6 -0.08 0.00 -0.18 0.00 0.00 0.01 -0.03 -0.01 -0.03 18 6 0.02 -0.05 0.02 0.07 -0.11 0.01 0.00 -0.05 0.01 19 1 0.05 -0.01 0.17 0.00 0.02 -0.03 0.05 -0.01 0.16 20 16 -0.01 0.02 -0.02 0.00 0.00 0.00 0.01 -0.03 0.02 21 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 0.02 0.01 22 6 0.03 0.00 0.02 0.01 0.00 0.00 -0.02 -0.01 -0.01 23 16 -0.03 0.01 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 24 6 0.01 -0.01 0.00 -0.08 0.05 -0.02 -0.01 0.01 -0.01 25 6 0.00 0.00 -0.01 0.00 -0.04 0.08 0.00 0.00 -0.01 26 1 0.04 0.00 -0.07 -0.07 0.01 0.24 -0.06 0.00 0.23 27 1 0.05 -0.03 0.08 -0.18 0.01 -0.16 -0.12 0.02 -0.13 28 1 0.03 -0.03 -0.01 -0.01 0.16 -0.25 -0.02 0.02 0.09 29 1 0.06 0.04 -0.08 -0.12 -0.01 -0.20 -0.10 -0.11 0.03 30 1 -0.07 0.00 -0.01 -0.03 -0.07 -0.15 0.15 -0.03 -0.07 31 1 0.00 -0.05 -0.04 0.06 -0.17 -0.07 -0.09 0.12 -0.04 32 1 -0.01 0.05 -0.02 0.21 0.04 0.02 0.02 0.09 0.01 33 1 -0.08 -0.24 -0.11 -0.22 -0.06 -0.03 0.15 -0.20 -0.06 34 1 -0.05 0.36 -0.18 0.15 0.14 -0.16 -0.03 0.13 -0.03 35 1 0.26 0.03 -0.14 -0.04 0.00 -0.01 0.01 -0.05 0.19 36 1 -0.14 0.21 0.04 0.02 -0.02 0.03 0.13 -0.15 -0.17 37 1 0.01 0.35 -0.12 0.03 -0.06 0.02 -0.16 0.26 -0.12 38 1 0.01 -0.05 0.29 0.02 0.02 -0.07 0.06 -0.03 0.25 39 1 -0.03 0.12 -0.10 0.00 0.00 -0.01 0.03 0.08 -0.10 40 1 -0.22 -0.01 -0.17 0.02 0.02 -0.02 -0.09 -0.01 -0.04 41 1 -0.04 -0.03 0.06 0.17 -0.18 -0.02 0.16 -0.18 0.01 42 1 0.05 -0.17 0.07 0.06 0.07 -0.03 -0.01 0.18 -0.03 43 1 -0.06 0.02 0.04 0.15 -0.13 -0.01 0.12 -0.04 -0.01 44 1 -0.02 -0.07 -0.01 -0.01 -0.01 0.00 0.09 0.08 -0.06 45 1 -0.03 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.01 46 1 0.04 0.02 0.01 0.00 0.00 0.00 -0.03 0.03 -0.02 47 1 0.05 -0.03 0.00 0.01 0.00 0.00 -0.05 0.01 -0.03 48 1 0.03 0.00 0.01 -0.05 0.08 -0.01 -0.02 0.03 0.00 49 1 -0.02 0.03 -0.01 -0.13 0.13 -0.01 -0.02 0.03 0.01 50 1 0.04 -0.02 0.01 0.00 0.04 -0.01 0.02 0.00 0.00 51 1 0.01 0.02 0.01 0.02 -0.02 0.11 0.02 0.02 0.01 52 1 0.00 0.03 -0.04 0.00 -0.01 0.05 0.02 0.03 -0.04 53 1 0.01 -0.01 0.03 0.02 -0.06 0.13 0.00 0.00 0.05 46 47 48 A A A Frequencies -- 773.3957 780.0146 808.4865 Red. masses -- 2.6885 2.7307 1.6769 Frc consts -- 0.9475 0.9789 0.6458 IR Inten -- 19.9509 1.4261 7.2845 Dip. str. -- 102.9125 7.2937 35.9448 Rot. str. -- 30.8413 -7.3438 45.6945 E-M angle -- 19.4047 143.9231 38.9295 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.06 0.05 -0.02 0.00 0.05 -0.06 0.03 2 6 -0.01 -0.04 0.09 -0.02 -0.07 0.06 0.03 -0.06 -0.01 3 6 -0.02 -0.07 -0.05 0.11 0.03 -0.01 0.04 0.03 -0.03 4 6 -0.03 0.00 0.00 -0.07 -0.05 -0.02 -0.01 0.05 0.02 5 6 0.09 0.13 0.06 0.04 0.06 0.03 -0.02 -0.03 -0.02 6 6 -0.04 -0.14 -0.01 -0.05 0.01 -0.02 -0.09 0.06 -0.03 7 6 -0.04 0.19 0.05 -0.07 0.04 0.00 -0.01 -0.04 0.02 8 8 0.00 -0.04 0.00 0.03 0.00 -0.02 0.01 0.01 0.03 9 6 -0.02 0.00 -0.07 -0.07 -0.01 -0.05 0.00 -0.01 0.00 10 1 -0.03 0.22 0.00 -0.10 0.19 0.00 0.01 0.04 0.01 11 6 -0.04 -0.05 -0.02 -0.04 0.06 0.00 0.00 -0.02 -0.02 12 6 -0.02 0.00 0.01 0.12 0.01 0.03 0.01 0.01 -0.03 13 6 0.08 0.03 0.01 -0.09 -0.02 0.01 0.10 0.02 -0.01 14 6 -0.08 0.04 0.02 0.18 -0.12 0.03 -0.02 -0.03 0.02 15 6 -0.02 -0.02 -0.01 0.02 0.01 0.03 -0.03 0.00 0.01 16 6 0.00 -0.03 -0.05 -0.02 0.04 0.03 0.00 -0.01 -0.03 17 6 0.03 -0.02 -0.04 -0.08 0.03 -0.02 0.05 -0.03 0.00 18 6 0.04 -0.03 0.01 0.03 -0.08 0.01 -0.01 0.06 -0.01 19 1 -0.06 0.01 0.02 0.11 0.03 0.03 -0.02 0.02 -0.02 20 16 0.01 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 21 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 23 16 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.02 0.02 0.01 0.03 0.00 0.00 0.01 -0.02 -0.01 25 6 0.02 0.03 0.01 0.01 0.02 -0.01 -0.01 -0.02 0.02 26 1 0.01 0.11 0.01 -0.04 0.07 0.26 -0.04 0.17 0.42 27 1 -0.01 0.13 -0.16 -0.15 0.07 -0.19 -0.33 -0.05 -0.22 28 1 0.03 0.02 0.18 -0.01 0.11 0.12 -0.02 0.33 -0.06 29 1 0.01 -0.02 0.14 -0.15 -0.12 0.14 -0.33 -0.23 0.04 30 1 -0.10 0.08 0.05 0.08 0.09 -0.02 0.03 0.08 -0.12 31 1 0.05 -0.18 0.00 -0.09 -0.02 -0.08 -0.16 0.04 -0.10 32 1 0.15 -0.13 0.02 0.01 0.06 -0.03 -0.10 0.12 -0.06 33 1 0.11 0.06 0.03 0.00 0.05 0.00 0.02 0.06 0.02 34 1 -0.11 -0.13 0.12 -0.19 0.14 0.05 -0.01 -0.08 0.05 35 1 0.10 0.01 0.01 -0.07 0.00 -0.10 0.01 0.01 -0.01 36 1 -0.05 0.07 0.05 0.01 -0.03 -0.04 -0.03 0.04 0.06 37 1 -0.05 0.28 -0.11 0.13 -0.28 0.10 0.01 0.12 -0.05 38 1 -0.02 -0.06 0.26 0.01 0.07 -0.31 -0.07 -0.04 0.11 39 1 0.06 0.12 0.12 -0.13 -0.15 -0.21 0.07 0.08 0.17 40 1 -0.18 -0.01 -0.04 0.18 0.01 0.00 -0.12 -0.01 -0.02 41 1 -0.03 0.05 -0.04 0.16 -0.20 0.03 -0.14 0.17 -0.02 42 1 0.03 -0.08 -0.01 0.04 0.08 0.01 -0.02 -0.11 0.00 43 1 0.03 -0.11 -0.01 0.08 0.00 0.01 -0.07 0.01 -0.01 44 1 -0.01 0.01 0.02 -0.01 -0.02 0.00 -0.03 -0.01 0.02 45 1 0.02 0.00 0.00 -0.01 -0.02 0.00 0.02 -0.01 0.00 46 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 47 1 -0.01 0.01 -0.01 0.03 -0.01 0.02 0.01 0.00 0.01 48 1 -0.06 -0.07 -0.03 -0.01 -0.03 -0.01 0.03 0.02 0.01 49 1 0.15 -0.18 0.00 0.08 -0.08 0.01 -0.04 0.06 0.00 50 1 -0.20 0.07 -0.04 -0.05 0.02 -0.01 0.08 -0.02 -0.01 51 1 -0.07 -0.09 -0.05 -0.02 -0.03 -0.04 0.02 0.02 0.04 52 1 -0.05 -0.15 0.20 -0.02 -0.06 0.08 0.02 0.04 -0.05 53 1 -0.02 0.05 -0.25 -0.01 0.03 -0.11 0.00 -0.01 0.09 49 50 51 A A A Frequencies -- 845.4851 858.7380 861.1650 Red. masses -- 1.8112 2.2911 1.6682 Frc consts -- 0.7628 0.9954 0.7289 IR Inten -- 7.7914 2.1665 10.2875 Dip. str. -- 36.7634 10.0647 47.6576 Rot. str. -- 22.1758 11.9190 -32.5400 E-M angle -- 62.9985 62.9753 109.3794 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 0.01 0.03 0.03 0.00 0.01 0.00 2 6 0.05 -0.01 0.02 -0.09 -0.02 -0.04 -0.03 0.00 -0.02 3 6 -0.09 -0.01 -0.03 0.15 0.06 0.03 0.06 0.02 0.01 4 6 0.00 0.06 0.00 -0.01 -0.06 0.00 0.00 -0.02 0.01 5 6 0.00 0.01 0.00 -0.02 -0.04 0.00 -0.01 -0.01 0.00 6 6 0.02 0.01 -0.02 -0.08 -0.02 -0.01 -0.03 -0.01 0.01 7 6 0.07 -0.03 0.00 -0.06 0.03 0.02 -0.03 0.01 0.01 8 8 -0.02 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 10 1 0.00 -0.01 -0.03 -0.01 0.20 0.07 0.01 0.04 0.02 11 6 0.00 -0.04 0.00 0.03 -0.04 0.01 0.01 0.00 0.00 12 6 -0.03 0.02 -0.01 0.05 0.03 -0.04 0.01 0.00 -0.01 13 6 0.00 0.06 -0.01 0.02 0.05 -0.01 0.02 0.02 -0.01 14 6 -0.05 0.05 -0.04 -0.09 0.02 -0.06 -0.02 -0.01 -0.01 15 6 -0.01 -0.06 0.00 -0.09 -0.03 0.03 -0.05 -0.02 0.01 16 6 -0.01 -0.03 0.06 0.01 -0.04 0.04 0.00 -0.02 0.02 17 6 -0.06 0.12 -0.01 0.03 0.07 -0.02 0.03 0.03 0.00 18 6 0.04 -0.07 0.00 0.04 -0.05 0.00 0.01 -0.01 0.00 19 1 0.01 0.01 -0.01 0.13 0.03 -0.05 0.01 0.00 -0.01 20 16 0.01 -0.01 0.00 0.02 -0.01 0.01 -0.01 0.01 -0.01 21 6 0.00 0.01 0.00 -0.06 0.02 -0.03 0.13 -0.02 0.06 22 6 0.00 -0.01 0.00 0.06 0.03 -0.03 -0.11 -0.06 0.05 23 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.02 0.00 24 6 0.02 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 0.00 25 6 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 26 1 0.06 0.17 0.06 -0.07 -0.23 -0.02 -0.03 -0.08 0.00 27 1 -0.14 -0.07 -0.05 0.15 0.07 0.10 0.04 0.03 0.01 28 1 0.02 0.24 -0.01 -0.07 -0.31 -0.02 -0.02 -0.10 -0.01 29 1 -0.19 -0.12 0.08 0.18 0.10 -0.10 0.06 0.04 -0.04 30 1 -0.09 -0.02 -0.02 0.13 0.12 -0.03 0.05 0.04 -0.01 31 1 0.05 0.07 0.07 -0.16 -0.04 -0.11 -0.06 -0.04 -0.06 32 1 -0.04 -0.09 0.01 -0.05 0.08 -0.06 0.00 0.06 -0.02 33 1 0.05 -0.02 0.01 -0.01 -0.04 0.01 -0.01 0.01 0.00 34 1 0.00 -0.07 0.03 0.03 -0.01 -0.01 0.01 0.00 0.00 35 1 0.27 0.01 -0.02 0.19 0.04 -0.02 0.08 0.02 -0.03 36 1 -0.20 0.19 -0.04 -0.24 0.20 0.05 -0.14 0.10 0.00 37 1 -0.04 -0.17 0.08 0.03 -0.01 0.04 0.01 -0.01 0.02 38 1 0.24 0.04 -0.06 0.12 -0.02 0.08 0.05 -0.01 0.03 39 1 -0.16 -0.23 -0.36 0.02 0.00 -0.13 0.03 0.02 -0.03 40 1 0.42 0.03 0.13 0.13 0.05 0.03 0.06 0.03 0.00 41 1 -0.01 -0.05 0.05 -0.01 -0.01 0.01 -0.02 0.01 0.01 42 1 0.07 -0.17 0.06 0.05 -0.13 0.03 0.02 -0.06 0.02 43 1 -0.05 0.01 0.04 0.00 -0.04 0.01 -0.01 0.01 0.01 44 1 0.02 0.02 -0.01 -0.19 0.05 0.18 0.39 -0.08 -0.34 45 1 -0.01 0.02 0.00 0.14 -0.11 0.04 -0.27 0.24 -0.07 46 1 -0.01 0.01 0.00 -0.11 -0.16 0.04 0.20 0.32 -0.07 47 1 -0.01 0.00 -0.01 0.16 0.11 0.18 -0.33 -0.22 -0.35 48 1 0.02 -0.03 -0.01 0.00 0.05 0.02 0.00 0.02 0.01 49 1 0.03 -0.02 -0.02 -0.07 0.08 0.02 -0.02 0.02 0.01 50 1 -0.01 0.00 -0.01 0.09 -0.03 0.02 0.03 -0.01 0.01 51 1 -0.01 -0.01 0.00 0.03 0.04 0.00 0.01 0.01 0.00 52 1 -0.01 -0.02 0.03 0.03 0.06 -0.10 0.01 0.02 -0.03 53 1 0.00 0.00 -0.01 0.01 0.00 0.08 0.00 0.00 0.03 52 53 54 A A A Frequencies -- 879.1692 887.7674 899.6634 Red. masses -- 2.5680 2.7829 2.1719 Frc consts -- 1.1695 1.2923 1.0357 IR Inten -- 2.0094 9.8391 3.5963 Dip. str. -- 9.1181 44.2144 15.9472 Rot. str. -- 15.9157 20.4227 -40.2946 E-M angle -- 28.6092 50.5305 174.6604 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.20 -0.01 0.01 -0.11 -0.02 0.01 -0.05 2 6 -0.05 -0.04 -0.01 0.01 0.04 -0.05 0.05 0.01 -0.03 3 6 0.03 0.01 -0.09 0.06 0.05 0.09 -0.01 0.05 0.06 4 6 0.05 0.01 -0.04 0.00 -0.02 0.06 -0.02 0.03 0.02 5 6 0.04 -0.01 -0.01 -0.04 -0.03 -0.01 -0.06 -0.01 0.01 6 6 -0.02 0.02 -0.18 -0.03 -0.04 0.06 0.04 -0.04 -0.02 7 6 0.03 0.04 0.04 -0.02 0.03 -0.01 0.03 0.00 -0.02 8 8 0.03 -0.01 0.04 0.00 0.00 -0.02 0.01 0.00 -0.02 9 6 0.01 0.00 0.00 0.02 -0.02 0.04 0.00 -0.05 0.00 10 1 -0.05 0.07 0.02 0.13 0.12 0.10 -0.01 0.41 0.14 11 6 -0.03 -0.04 -0.01 0.00 -0.05 -0.06 0.02 -0.04 -0.02 12 6 -0.04 0.01 -0.03 -0.10 0.01 -0.01 0.07 0.06 -0.03 13 6 0.00 0.03 0.06 0.04 0.07 0.01 -0.07 0.01 0.12 14 6 0.02 -0.01 0.06 0.11 0.05 0.18 -0.09 -0.05 -0.08 15 6 0.09 0.00 0.01 0.12 -0.04 -0.04 0.00 0.03 0.07 16 6 0.00 0.04 -0.07 -0.06 0.02 -0.09 0.05 0.03 -0.05 17 6 -0.10 -0.02 -0.01 -0.08 0.02 0.03 -0.07 -0.04 -0.04 18 6 0.02 -0.02 0.02 0.04 -0.04 0.01 -0.01 -0.03 0.05 19 1 -0.09 0.04 -0.01 -0.31 0.03 0.02 0.22 0.18 0.00 20 16 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.00 21 6 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 23 16 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 24 6 -0.04 0.03 -0.01 0.00 -0.03 0.00 0.03 -0.05 0.01 25 6 0.01 -0.01 0.02 -0.02 -0.01 -0.03 -0.03 0.00 -0.03 26 1 0.04 -0.15 0.00 -0.06 -0.06 -0.06 0.03 0.08 -0.09 27 1 0.16 -0.01 0.32 -0.04 -0.04 -0.10 -0.07 -0.11 0.02 28 1 -0.11 -0.22 -0.15 0.02 0.04 -0.03 0.02 0.20 -0.05 29 1 0.02 -0.02 -0.06 0.03 0.06 0.00 -0.08 -0.04 0.09 30 1 0.02 0.05 -0.20 0.03 0.09 0.16 -0.02 0.03 0.15 31 1 -0.13 0.36 0.15 0.01 -0.22 -0.12 0.08 0.02 0.08 32 1 -0.17 -0.41 0.00 -0.02 0.21 -0.06 -0.10 -0.10 -0.02 33 1 -0.03 0.07 0.04 0.11 0.18 0.05 0.04 0.05 0.03 34 1 0.00 -0.13 0.06 0.02 -0.27 0.13 -0.06 -0.06 0.07 35 1 0.03 -0.02 0.03 0.13 -0.05 0.02 -0.01 0.03 0.05 36 1 0.16 -0.05 0.07 0.12 -0.04 -0.04 0.10 0.00 0.21 37 1 -0.02 0.11 -0.09 -0.24 0.08 -0.13 0.18 0.18 -0.06 38 1 0.00 0.04 0.00 0.03 0.04 0.01 -0.02 0.01 0.08 39 1 -0.14 -0.12 -0.03 -0.19 -0.22 -0.05 -0.03 0.03 -0.04 40 1 -0.04 -0.07 0.07 0.12 -0.06 0.18 -0.15 -0.07 0.01 41 1 -0.02 0.05 -0.05 -0.07 0.06 -0.01 0.09 -0.03 -0.11 42 1 -0.01 0.01 -0.03 0.04 -0.15 0.01 -0.08 0.25 -0.11 43 1 0.04 -0.14 -0.01 -0.01 -0.10 0.01 0.18 -0.25 -0.03 44 1 0.02 -0.03 -0.02 -0.04 -0.01 0.03 0.03 -0.02 -0.03 45 1 -0.01 0.03 -0.01 0.02 -0.01 0.00 0.00 0.04 -0.01 46 1 0.05 0.04 -0.01 0.01 0.00 0.00 0.05 0.04 -0.01 47 1 -0.05 -0.03 -0.05 -0.01 0.00 -0.01 -0.05 -0.03 -0.06 48 1 -0.08 0.05 0.00 0.07 0.02 0.02 0.13 -0.02 0.02 49 1 -0.02 0.01 0.01 -0.08 0.09 0.01 -0.06 0.09 -0.01 50 1 -0.03 0.02 0.00 0.13 -0.05 0.02 0.15 -0.05 0.01 51 1 -0.03 -0.04 0.09 0.05 0.07 -0.04 0.05 0.06 -0.11 52 1 -0.03 0.00 0.02 0.05 0.08 -0.13 0.05 0.03 -0.06 53 1 -0.02 0.03 -0.03 0.01 -0.03 0.14 0.01 -0.03 0.11 55 56 57 A A A Frequencies -- 929.6470 937.2604 947.0850 Red. masses -- 2.0106 2.0854 2.0487 Frc consts -- 1.0238 1.0794 1.0827 IR Inten -- 21.6500 1.4687 7.0722 Dip. str. -- 92.9067 6.2515 29.7902 Rot. str. -- -26.6580 -5.2044 -32.4026 E-M angle -- 115.8206 163.2230 112.7089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.04 0.06 0.07 0.06 0.05 -0.01 0.04 2 6 0.03 -0.02 -0.02 -0.06 -0.06 -0.06 -0.04 0.04 -0.06 3 6 -0.02 0.00 -0.03 -0.03 0.00 -0.04 -0.03 -0.06 -0.06 4 6 0.03 0.07 0.02 0.00 0.02 0.01 -0.01 -0.07 0.01 5 6 -0.02 0.00 -0.01 -0.09 0.06 0.04 -0.06 0.07 0.05 6 6 0.05 -0.01 -0.01 0.01 -0.03 0.04 0.01 0.04 0.04 7 6 -0.03 0.00 0.00 0.01 0.01 0.00 -0.01 -0.06 -0.03 8 8 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 9 6 0.03 -0.08 0.00 0.03 -0.09 -0.02 -0.02 0.05 0.06 10 1 0.03 0.53 0.19 -0.04 0.43 0.13 0.06 -0.26 -0.02 11 6 -0.04 0.00 -0.04 0.06 0.04 0.05 0.01 -0.03 -0.04 12 6 0.00 0.03 0.03 -0.05 0.01 0.01 0.06 0.01 -0.04 13 6 -0.04 -0.06 -0.02 0.02 0.01 -0.07 -0.02 -0.04 0.06 14 6 0.10 0.04 0.09 -0.06 -0.02 -0.01 0.02 0.03 0.04 15 6 -0.10 -0.04 -0.05 0.07 0.03 -0.02 -0.04 -0.05 0.04 16 6 -0.01 -0.04 0.01 -0.01 0.01 0.03 0.00 0.00 -0.08 17 6 0.12 0.04 -0.01 -0.02 -0.03 0.04 0.00 0.03 0.00 18 6 -0.04 0.00 -0.01 0.02 0.00 -0.03 -0.04 0.01 0.02 19 1 -0.12 0.10 0.07 -0.08 -0.12 -0.03 0.07 0.14 0.00 20 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 22 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.02 0.00 0.08 -0.06 0.03 0.08 -0.02 0.04 25 6 -0.02 -0.01 0.01 -0.04 0.04 -0.02 -0.02 0.05 -0.01 26 1 0.03 0.00 -0.12 0.05 0.05 0.07 -0.03 -0.06 0.15 27 1 0.07 -0.05 0.17 0.05 0.12 0.01 -0.02 0.07 -0.06 28 1 -0.06 0.06 -0.19 -0.10 -0.09 -0.13 -0.01 -0.10 -0.03 29 1 -0.05 -0.03 0.09 -0.06 -0.07 -0.10 0.03 0.05 -0.19 30 1 0.00 -0.04 -0.03 0.01 -0.02 -0.29 0.03 -0.15 -0.31 31 1 0.00 0.09 0.07 0.03 -0.10 -0.03 0.02 -0.03 -0.04 32 1 0.09 -0.15 0.06 0.09 0.05 0.01 0.05 0.10 0.02 33 1 0.03 0.19 0.05 -0.07 -0.18 -0.05 0.02 0.15 0.04 34 1 -0.16 -0.10 0.16 0.04 0.21 -0.10 0.08 -0.17 0.04 35 1 0.02 0.00 -0.11 -0.12 -0.02 0.02 0.22 0.02 0.01 36 1 -0.23 0.07 -0.16 0.19 -0.12 0.00 -0.15 0.15 0.10 37 1 -0.06 -0.03 0.00 -0.08 -0.11 0.05 -0.03 0.16 -0.12 38 1 0.02 -0.04 0.03 -0.07 0.01 -0.09 0.12 0.02 0.10 39 1 0.17 0.15 0.03 -0.03 -0.04 0.04 -0.05 -0.06 0.02 40 1 0.03 0.10 -0.12 -0.02 -0.02 0.03 0.06 0.02 0.02 41 1 0.13 -0.15 0.03 -0.07 0.03 0.06 0.07 -0.04 -0.05 42 1 -0.02 0.18 0.00 0.07 -0.21 0.07 -0.08 0.22 -0.06 43 1 0.04 0.11 -0.01 -0.12 0.11 0.02 0.10 -0.07 -0.02 44 1 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.00 0.01 45 1 -0.04 -0.03 0.01 0.04 0.02 0.00 0.00 0.00 0.00 46 1 -0.05 -0.03 0.00 0.05 0.02 0.00 0.00 0.00 0.00 47 1 0.04 0.02 0.05 -0.04 -0.01 -0.04 0.00 0.01 0.00 48 1 0.03 0.02 0.02 0.15 -0.13 -0.01 0.07 -0.15 -0.03 49 1 -0.04 0.05 0.01 0.08 -0.07 -0.03 0.18 -0.19 -0.02 50 1 0.10 -0.04 0.01 -0.01 0.00 -0.03 -0.17 0.06 -0.04 51 1 0.02 0.02 -0.04 0.08 0.08 -0.31 0.04 0.04 -0.28 52 1 0.02 -0.01 0.01 0.07 -0.08 0.10 0.04 -0.13 0.18 53 1 0.00 -0.02 0.07 0.04 -0.10 0.09 0.05 -0.08 -0.02 58 59 60 A A A Frequencies -- 955.1349 963.4847 965.7288 Red. masses -- 2.2235 2.3942 2.2673 Frc consts -- 1.1951 1.3095 1.2458 IR Inten -- 3.1403 8.3109 2.9503 Dip. str. -- 13.1164 34.4120 12.1878 Rot. str. -- -15.2246 -15.9289 9.5758 E-M angle -- 125.1054 109.4036 57.7634 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 -0.01 0.03 0.06 0.03 -0.05 -0.13 -0.02 2 6 0.00 0.03 0.08 -0.05 -0.09 0.01 0.06 0.17 0.01 3 6 -0.01 -0.12 -0.04 -0.03 0.00 -0.03 0.04 -0.07 -0.01 4 6 0.04 0.07 -0.04 0.03 0.04 -0.02 -0.01 -0.06 0.02 5 6 0.06 0.00 -0.07 0.01 0.00 -0.03 -0.05 0.06 0.01 6 6 -0.03 0.10 0.09 0.03 0.01 0.10 -0.05 0.06 -0.08 7 6 -0.04 -0.10 -0.03 -0.02 -0.06 -0.04 0.00 0.00 0.02 8 8 0.00 0.02 -0.03 0.00 0.02 -0.04 0.01 0.00 0.03 9 6 0.01 -0.05 -0.03 0.01 0.03 0.00 0.01 -0.02 0.00 10 1 -0.14 0.49 0.12 -0.04 -0.16 -0.06 0.07 0.22 0.09 11 6 0.00 -0.05 0.01 0.01 -0.09 0.00 0.01 -0.01 -0.01 12 6 0.04 0.08 -0.03 -0.10 0.07 0.00 -0.07 0.01 0.04 13 6 0.01 -0.03 0.00 -0.02 0.12 0.07 0.01 0.04 0.01 14 6 -0.04 -0.02 0.01 0.10 -0.05 -0.03 0.02 -0.02 -0.04 15 6 0.04 -0.02 0.03 -0.04 0.05 -0.01 0.00 0.03 -0.03 16 6 -0.01 0.03 -0.04 0.02 -0.02 0.05 0.02 -0.01 0.07 17 6 -0.04 -0.01 0.03 0.01 0.00 -0.07 0.00 -0.01 -0.05 18 6 0.00 0.02 -0.01 0.06 -0.05 0.06 0.03 0.00 0.01 19 1 0.08 0.12 -0.02 -0.10 0.08 0.00 -0.08 0.00 0.04 20 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 21 6 0.00 0.00 -0.03 0.01 -0.01 0.04 0.00 0.00 0.04 22 6 -0.01 0.00 0.03 0.00 0.01 -0.04 0.00 0.00 -0.04 23 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 24 6 -0.02 0.03 -0.04 0.01 0.01 -0.01 0.05 -0.02 -0.01 25 6 0.02 -0.03 0.07 0.00 -0.01 0.02 -0.04 0.03 0.02 26 1 -0.05 -0.13 -0.04 0.06 0.09 -0.03 -0.15 -0.26 0.09 27 1 0.14 0.16 -0.06 0.10 0.13 0.02 -0.09 -0.13 -0.05 28 1 0.00 -0.13 0.07 -0.09 -0.10 -0.08 0.14 0.03 0.14 29 1 0.16 0.12 0.10 -0.05 -0.09 -0.01 0.20 0.23 -0.02 30 1 0.02 -0.19 -0.01 0.01 -0.05 -0.15 0.05 -0.11 0.03 31 1 -0.03 -0.09 -0.13 0.02 -0.13 -0.07 -0.08 0.16 0.02 32 1 0.10 0.28 0.02 0.13 0.19 0.03 -0.14 -0.09 -0.03 33 1 -0.04 -0.02 0.03 0.01 -0.03 0.03 0.10 -0.02 -0.01 34 1 -0.08 0.01 0.03 0.05 -0.15 0.02 -0.02 -0.03 0.03 35 1 0.11 0.00 0.00 -0.18 0.01 -0.06 -0.15 0.00 -0.04 36 1 0.04 0.06 0.15 -0.04 -0.07 -0.15 0.01 -0.07 -0.13 37 1 -0.04 0.02 -0.05 0.21 0.01 0.07 0.13 -0.08 0.10 38 1 0.05 0.04 -0.02 -0.13 -0.06 0.01 -0.06 -0.02 -0.06 39 1 -0.10 -0.11 0.05 0.11 0.17 -0.13 0.04 0.08 -0.06 40 1 0.04 -0.02 0.04 -0.16 -0.03 -0.01 -0.06 -0.01 -0.05 41 1 -0.06 0.05 0.01 -0.13 0.20 -0.13 -0.11 0.13 -0.02 42 1 0.01 -0.08 0.01 -0.04 -0.11 -0.11 0.02 -0.16 -0.01 43 1 -0.06 0.03 0.00 0.11 -0.41 -0.01 -0.03 -0.09 0.00 44 1 -0.07 -0.03 0.05 0.11 -0.01 -0.10 0.11 0.02 -0.09 45 1 0.10 0.03 -0.01 -0.17 -0.04 0.01 -0.15 -0.01 0.01 46 1 0.12 0.05 0.00 -0.16 -0.05 -0.01 -0.16 -0.05 -0.01 47 1 -0.09 -0.02 -0.08 0.12 0.02 0.11 0.12 0.01 0.10 48 1 -0.22 0.15 0.02 -0.07 0.02 0.00 -0.06 0.02 0.02 49 1 0.03 -0.03 0.08 0.04 -0.05 0.01 0.10 -0.10 0.07 50 1 0.06 -0.08 0.07 -0.03 -0.01 0.01 0.04 -0.08 0.05 51 1 -0.05 -0.08 0.15 -0.01 -0.02 0.07 0.06 0.05 -0.27 52 1 -0.05 -0.05 0.11 -0.01 0.01 0.00 0.07 -0.13 0.19 53 1 -0.03 0.03 -0.05 0.00 0.00 0.02 0.05 -0.11 0.08 61 62 63 A A A Frequencies -- 974.9820 975.9618 992.0235 Red. masses -- 1.4605 1.6317 2.3127 Frc consts -- 0.8180 0.9157 1.3409 IR Inten -- 1.4173 4.2903 5.5690 Dip. str. -- 5.7991 17.5372 22.3955 Rot. str. -- 10.4090 2.6517 7.8325 E-M angle -- 70.7595 85.4861 70.6257 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.01 -0.02 0.00 0.01 0.01 0.01 2 6 0.01 0.04 -0.02 0.02 0.03 0.00 -0.01 0.00 -0.02 3 6 -0.01 -0.04 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 4 6 0.00 -0.01 0.01 0.00 -0.02 0.00 0.01 0.00 0.02 5 6 0.03 -0.04 0.08 -0.01 0.01 0.01 0.01 0.00 0.00 6 6 -0.01 0.03 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 7 6 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 8 8 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 -0.03 0.00 -0.01 0.02 0.00 0.01 0.01 0.01 10 1 0.00 0.23 0.08 0.00 -0.08 -0.03 0.09 -0.02 0.01 11 6 0.01 -0.02 0.00 0.01 -0.04 0.00 -0.03 -0.01 -0.03 12 6 -0.01 0.03 0.01 -0.02 0.04 -0.01 0.00 0.01 0.05 13 6 0.00 0.00 0.00 -0.03 0.05 0.01 0.02 -0.02 0.01 14 6 0.00 -0.01 -0.01 0.03 0.00 0.01 0.01 -0.01 -0.02 15 6 0.00 0.00 0.00 -0.02 0.03 -0.04 0.01 0.00 -0.02 16 6 0.00 0.00 0.01 0.00 -0.03 0.04 0.01 0.01 0.04 17 6 -0.01 -0.01 -0.01 0.04 0.01 -0.03 -0.02 -0.01 -0.04 18 6 0.01 0.00 0.00 0.02 -0.03 0.01 -0.01 0.02 0.00 19 1 -0.01 0.04 0.01 -0.03 0.02 -0.01 0.00 0.07 0.07 20 16 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.01 21 6 0.00 0.00 0.01 -0.01 -0.04 -0.13 -0.03 0.22 -0.03 22 6 0.00 0.00 -0.01 -0.02 0.04 0.12 0.05 -0.22 0.02 23 16 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 -0.01 24 6 -0.05 0.01 0.09 0.01 0.00 0.01 0.00 0.01 0.00 25 6 0.06 0.00 -0.08 0.00 0.01 -0.01 0.00 -0.01 0.00 26 1 -0.03 -0.05 0.06 -0.02 -0.03 0.02 0.00 -0.01 0.01 27 1 -0.03 0.00 -0.05 -0.03 -0.05 0.01 0.01 0.02 0.00 28 1 0.02 0.01 0.01 0.03 0.03 0.04 -0.02 -0.03 -0.05 29 1 0.04 0.05 -0.05 0.02 0.03 0.00 -0.01 0.00 -0.04 30 1 0.01 -0.07 -0.07 0.02 -0.03 -0.01 -0.01 0.02 -0.03 31 1 0.00 0.02 -0.01 -0.03 0.05 0.02 0.01 -0.04 -0.02 32 1 0.01 0.03 0.01 -0.01 -0.04 0.01 0.01 0.04 -0.01 33 1 0.02 0.00 0.01 0.03 -0.04 0.00 0.06 0.09 0.02 34 1 -0.02 -0.02 0.02 0.03 -0.03 -0.01 -0.07 -0.10 0.09 35 1 -0.01 0.00 -0.02 -0.13 0.00 -0.02 -0.03 -0.01 -0.07 36 1 0.00 0.00 -0.01 0.00 -0.07 -0.13 -0.01 -0.01 -0.06 37 1 0.03 -0.02 0.02 0.01 -0.03 0.04 0.09 -0.09 0.07 38 1 0.00 0.01 -0.02 -0.09 -0.05 0.02 0.00 0.02 -0.09 39 1 0.00 0.00 0.00 0.11 0.13 -0.09 -0.01 0.01 0.00 40 1 -0.01 0.00 -0.02 -0.05 0.01 -0.01 -0.01 0.02 -0.09 41 1 -0.03 0.04 0.00 0.00 0.00 -0.02 -0.02 0.04 -0.01 42 1 0.00 -0.04 0.00 0.01 -0.03 -0.01 -0.02 0.01 -0.01 43 1 -0.01 -0.02 0.00 0.03 -0.08 0.00 0.00 -0.01 0.00 44 1 0.04 0.01 -0.03 -0.33 -0.11 0.27 -0.03 0.51 0.15 45 1 -0.05 0.00 0.00 0.43 -0.01 -0.04 0.20 0.24 0.02 46 1 -0.05 -0.01 0.00 0.45 0.16 0.04 0.26 -0.16 -0.02 47 1 0.04 0.00 0.03 -0.35 0.02 -0.27 0.14 -0.49 -0.14 48 1 0.41 -0.29 -0.08 0.05 -0.05 -0.01 -0.04 0.01 0.00 49 1 -0.17 0.15 -0.22 0.00 0.00 -0.02 0.03 -0.03 0.01 50 1 -0.27 0.31 -0.20 -0.04 0.03 -0.02 -0.03 0.00 0.00 51 1 -0.10 -0.06 0.24 0.00 0.01 -0.03 0.01 0.01 0.02 52 1 -0.11 0.14 -0.22 0.00 -0.01 0.01 0.01 0.02 -0.03 53 1 -0.08 0.21 -0.27 0.00 0.00 -0.01 0.00 0.00 0.03 64 65 66 A A A Frequencies -- 996.0377 1005.8438 1020.1941 Red. masses -- 2.3963 1.7137 1.4814 Frc consts -- 1.4007 1.0215 0.9084 IR Inten -- 3.6042 9.0282 7.3686 Dip. str. -- 14.4358 35.8078 28.8143 Rot. str. -- 4.4709 -20.5815 -14.0389 E-M angle -- 78.9738 125.1366 115.7282 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 0.01 -0.03 -0.01 0.03 0.03 -0.04 0.01 2 6 -0.04 -0.01 -0.06 0.02 0.02 -0.02 -0.03 0.05 0.00 3 6 -0.01 -0.01 0.00 -0.01 0.02 -0.05 -0.04 0.04 -0.01 4 6 0.02 -0.01 0.06 0.01 0.00 0.03 -0.02 -0.02 0.01 5 6 0.03 -0.01 -0.01 0.01 0.00 -0.01 0.04 -0.01 -0.03 6 6 -0.04 -0.02 0.02 0.02 -0.01 0.03 0.02 -0.02 0.01 7 6 0.06 0.04 0.00 -0.03 -0.02 -0.01 0.05 0.00 -0.01 8 8 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.00 9 6 0.04 0.01 0.03 0.00 0.02 0.02 0.00 -0.04 -0.02 10 1 0.25 0.04 0.06 0.14 -0.04 0.01 -0.04 0.29 0.08 11 6 -0.09 -0.01 -0.07 -0.07 -0.01 -0.07 0.01 0.04 0.02 12 6 0.00 -0.02 0.13 0.08 -0.03 0.05 -0.01 -0.05 -0.04 13 6 0.07 -0.10 0.03 -0.03 0.08 -0.02 -0.02 0.02 0.01 14 6 -0.04 0.02 -0.09 -0.04 -0.05 -0.03 0.02 0.01 0.02 15 6 0.03 -0.01 -0.03 0.02 0.08 0.02 -0.02 0.00 0.00 16 6 0.03 0.04 0.08 0.00 -0.06 -0.02 0.00 -0.01 -0.01 17 6 -0.08 -0.03 -0.07 0.00 0.03 0.03 0.02 0.02 0.00 18 6 -0.03 0.07 -0.01 0.02 -0.05 -0.07 -0.01 -0.01 0.03 19 1 0.08 0.15 0.17 0.12 0.08 0.08 -0.05 -0.12 -0.06 20 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.09 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 6 -0.02 0.09 0.02 0.00 0.00 -0.01 0.00 0.00 0.00 23 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.03 -0.01 0.01 0.02 0.01 0.04 0.08 0.00 25 6 -0.01 -0.02 0.00 0.00 -0.02 0.00 -0.03 -0.08 -0.01 26 1 0.00 -0.02 0.05 -0.02 -0.07 -0.02 -0.01 0.01 0.16 27 1 0.03 0.09 -0.05 -0.02 -0.09 0.10 -0.11 -0.03 -0.08 28 1 -0.07 -0.10 -0.13 -0.01 0.02 -0.10 0.05 -0.06 0.15 29 1 -0.01 0.00 -0.12 -0.01 0.01 0.00 0.04 0.05 -0.17 30 1 -0.05 0.09 -0.05 0.02 -0.02 -0.10 -0.07 0.10 0.01 31 1 0.06 -0.13 -0.04 -0.04 -0.03 -0.04 0.07 -0.04 0.02 32 1 -0.01 0.10 -0.03 0.12 0.03 0.04 -0.05 0.02 -0.03 33 1 0.14 0.24 0.05 0.09 0.20 0.04 -0.06 -0.06 -0.03 34 1 -0.18 -0.22 0.22 -0.16 -0.15 0.15 0.02 0.10 -0.06 35 1 -0.01 -0.02 -0.09 -0.16 0.02 0.16 0.00 0.01 0.04 36 1 -0.02 0.01 -0.08 0.20 -0.13 0.07 -0.03 -0.01 -0.03 37 1 0.23 -0.19 0.15 -0.11 0.14 -0.07 -0.03 0.04 -0.03 38 1 0.12 0.08 -0.19 -0.20 -0.12 0.18 0.00 -0.02 0.05 39 1 -0.12 -0.08 0.03 0.08 0.06 -0.20 0.02 0.02 -0.02 40 1 0.03 0.03 -0.20 -0.04 -0.10 0.26 0.01 0.01 0.02 41 1 -0.06 0.09 0.00 0.08 -0.20 0.16 0.03 -0.01 -0.06 42 1 -0.03 0.03 0.00 0.15 -0.18 0.16 -0.05 0.13 -0.06 43 1 -0.04 0.05 -0.01 -0.14 0.32 0.03 0.09 -0.12 -0.01 44 1 -0.06 -0.19 0.01 0.03 -0.01 -0.03 0.00 0.02 0.01 45 1 0.04 -0.09 -0.02 -0.04 0.00 0.00 0.01 0.00 0.00 46 1 0.02 0.10 0.02 -0.03 -0.01 0.00 0.01 -0.01 0.00 47 1 -0.14 0.18 -0.02 0.03 0.00 0.02 0.00 0.00 0.00 48 1 -0.12 0.03 -0.01 -0.06 -0.03 -0.02 -0.24 -0.03 -0.06 49 1 0.08 -0.09 0.03 0.09 -0.10 0.00 0.28 -0.31 0.02 50 1 -0.07 0.00 0.02 -0.11 0.03 -0.01 -0.31 0.07 0.00 51 1 0.02 0.03 0.05 0.01 0.01 0.06 0.06 0.08 0.19 52 1 0.02 0.06 -0.10 0.01 0.05 -0.08 0.06 0.21 -0.33 53 1 -0.01 -0.01 0.10 -0.01 0.00 0.07 -0.03 0.00 0.30 67 68 69 A A A Frequencies -- 1021.5541 1027.3611 1051.3732 Red. masses -- 2.0437 2.7552 2.0334 Frc consts -- 1.2566 1.7134 1.3243 IR Inten -- 20.9661 1.3594 31.5164 Dip. str. -- 81.8773 5.2787 119.5878 Rot. str. -- -38.6917 5.1346 57.6284 E-M angle -- 135.8697 75.2636 64.5295 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.05 -0.04 0.00 -0.02 0.01 0.00 0.01 -0.05 2 6 -0.08 -0.01 -0.06 -0.01 0.01 0.02 0.00 -0.04 0.06 3 6 -0.04 -0.08 0.07 0.00 0.05 0.00 0.04 -0.09 0.05 4 6 -0.03 -0.03 0.02 -0.01 -0.02 -0.02 0.11 0.08 -0.06 5 6 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.01 0.02 6 6 -0.05 0.05 -0.05 0.02 -0.03 -0.02 -0.08 0.04 -0.03 7 6 0.12 -0.01 0.01 0.01 0.04 0.01 0.07 0.02 0.01 8 8 -0.01 0.00 0.03 0.00 -0.01 0.01 -0.01 -0.01 0.03 9 6 -0.01 -0.03 0.05 -0.03 0.06 0.01 0.06 0.04 -0.05 10 1 0.02 0.14 0.11 -0.13 -0.21 -0.08 -0.03 -0.14 -0.12 11 6 0.04 -0.01 -0.03 0.08 -0.17 0.02 -0.10 -0.01 0.03 12 6 0.00 0.02 0.01 0.00 0.27 0.00 0.00 -0.01 -0.01 13 6 -0.04 0.03 0.00 -0.03 -0.04 -0.06 0.00 0.02 0.00 14 6 -0.01 -0.02 0.03 -0.05 -0.03 0.07 0.02 -0.02 0.00 15 6 -0.01 0.04 -0.03 0.02 -0.04 -0.05 -0.01 0.01 0.01 16 6 0.01 -0.04 0.01 0.00 0.05 0.03 0.01 -0.01 -0.01 17 6 0.03 0.02 0.00 0.02 -0.07 0.03 0.01 0.01 0.00 18 6 -0.03 -0.04 -0.02 -0.03 -0.03 -0.06 -0.03 -0.02 -0.01 19 1 -0.05 0.08 0.03 -0.02 0.33 0.02 0.01 -0.02 -0.01 20 16 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.01 0.00 0.03 0.00 0.00 0.00 22 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.00 -0.04 0.02 0.03 0.01 0.01 0.00 0.06 25 6 0.04 0.03 0.02 -0.02 -0.03 -0.01 -0.08 -0.02 -0.03 26 1 0.05 0.14 0.15 0.00 0.02 0.06 -0.03 -0.05 -0.03 27 1 0.02 0.24 -0.24 -0.06 -0.05 -0.01 0.20 0.32 -0.17 28 1 -0.01 -0.11 0.07 0.05 0.00 0.14 -0.08 -0.10 -0.11 29 1 0.00 0.00 -0.23 0.01 0.01 -0.04 0.09 0.03 0.21 30 1 -0.10 0.02 0.12 -0.03 0.10 0.05 0.04 -0.12 0.11 31 1 0.12 0.03 0.07 0.02 0.01 0.03 0.03 0.00 0.00 32 1 -0.32 0.04 -0.10 0.02 -0.08 0.00 -0.28 0.09 -0.10 33 1 0.04 0.07 0.00 0.08 -0.14 0.04 -0.17 0.01 0.05 34 1 0.09 -0.09 0.00 0.09 -0.12 -0.03 -0.12 0.00 0.03 35 1 -0.14 0.00 0.03 -0.03 -0.03 -0.25 -0.03 0.01 0.00 36 1 0.07 -0.09 -0.05 0.06 0.04 0.11 0.00 -0.02 0.00 37 1 -0.07 0.04 -0.02 -0.05 -0.16 0.06 0.01 0.03 -0.02 38 1 -0.09 -0.07 0.09 -0.03 0.05 -0.16 -0.03 -0.02 0.04 39 1 0.10 0.09 -0.14 0.05 0.05 0.14 0.02 0.01 -0.03 40 1 -0.03 -0.02 0.09 -0.07 0.02 -0.12 -0.02 -0.02 0.06 41 1 0.14 -0.21 0.05 0.13 -0.24 0.11 0.10 -0.13 0.02 42 1 0.02 0.14 0.04 0.07 0.03 0.10 0.00 0.12 0.02 43 1 0.02 0.14 0.01 -0.08 0.30 0.01 0.03 0.08 0.00 44 1 0.01 0.00 -0.01 0.04 -0.07 -0.06 0.00 0.01 0.00 45 1 -0.02 0.00 0.00 -0.07 0.03 0.00 -0.01 -0.01 0.00 46 1 -0.02 -0.01 0.00 -0.09 0.01 -0.01 0.00 -0.01 0.00 47 1 0.02 0.00 0.01 0.04 0.00 0.04 0.01 -0.01 0.00 48 1 -0.10 0.14 0.04 -0.07 -0.04 -0.03 0.18 -0.16 -0.03 49 1 -0.07 0.08 0.06 0.12 -0.13 0.00 -0.01 0.01 -0.09 50 1 0.16 -0.10 0.05 -0.14 0.04 0.00 -0.14 0.13 -0.08 51 1 -0.08 -0.10 0.03 0.05 0.07 0.03 0.13 0.16 -0.16 52 1 -0.08 -0.10 0.16 0.05 0.10 -0.16 0.14 0.07 -0.15 53 1 -0.02 0.07 -0.27 0.01 -0.03 0.20 0.04 -0.13 0.37 70 71 72 A A A Frequencies -- 1070.3924 1079.4822 1091.3357 Red. masses -- 2.1226 2.1240 2.2783 Frc consts -- 1.4329 1.4583 1.5987 IR Inten -- 20.6691 28.8500 3.0069 Dip. str. -- 77.0346 106.6197 10.9917 Rot. str. -- -21.4046 7.4457 0.5106 E-M angle -- 109.3573 77.6687 89.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.02 0.00 -0.07 0.01 -0.08 0.06 0.01 2 6 0.01 0.01 0.05 -0.03 0.03 0.05 0.09 -0.05 -0.03 3 6 0.02 0.07 -0.08 -0.02 0.10 -0.07 0.08 -0.06 0.01 4 6 0.03 0.01 -0.03 0.04 -0.01 -0.03 -0.08 0.04 0.02 5 6 -0.02 0.02 -0.03 -0.01 0.02 -0.02 -0.02 -0.02 -0.02 6 6 -0.05 -0.04 0.06 0.00 -0.05 0.05 -0.06 0.01 0.01 7 6 0.12 0.01 -0.01 0.09 0.02 -0.01 0.05 0.01 0.00 8 8 -0.03 0.00 0.00 -0.02 0.00 -0.01 -0.01 0.00 0.00 9 6 0.00 0.01 0.00 0.03 -0.01 -0.01 -0.09 -0.03 0.03 10 1 -0.06 -0.03 -0.01 -0.03 0.04 0.00 -0.11 -0.04 0.03 11 6 -0.01 0.01 -0.01 -0.02 0.01 0.02 0.09 0.04 -0.04 12 6 0.06 -0.01 -0.01 -0.07 -0.01 0.01 0.03 -0.03 -0.01 13 6 0.02 0.02 -0.01 0.00 0.03 0.00 0.01 0.03 0.00 14 6 -0.10 0.00 0.07 0.08 0.01 -0.04 -0.04 0.04 0.07 15 6 0.07 0.01 -0.04 -0.09 0.00 0.00 -0.06 0.01 -0.09 16 6 -0.07 -0.03 0.06 0.12 0.03 -0.03 0.11 0.02 0.03 17 6 0.03 0.04 -0.07 -0.06 -0.05 0.07 -0.06 -0.05 0.03 18 6 -0.05 -0.02 0.06 -0.03 -0.03 -0.04 -0.01 -0.01 0.00 19 1 0.00 -0.02 -0.01 -0.11 -0.02 0.01 -0.11 -0.06 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 22 6 0.01 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.04 0.01 -0.02 -0.05 0.00 0.04 0.06 0.02 25 6 0.02 0.01 0.03 0.01 0.01 0.02 0.02 -0.01 0.01 26 1 -0.10 -0.17 0.04 -0.07 -0.11 0.14 -0.03 -0.11 -0.23 27 1 -0.04 -0.10 0.05 -0.11 -0.10 -0.04 0.14 -0.01 0.20 28 1 -0.01 -0.04 0.00 0.00 -0.11 0.10 -0.01 0.18 -0.21 29 1 0.08 0.06 0.12 0.09 0.08 0.00 -0.08 -0.07 0.26 30 1 0.01 0.13 -0.29 -0.06 0.21 -0.22 0.16 -0.20 -0.12 31 1 -0.03 -0.20 -0.12 0.04 -0.16 -0.06 -0.07 -0.07 -0.09 32 1 -0.03 0.21 -0.06 0.03 0.11 -0.03 -0.19 0.16 -0.09 33 1 -0.02 0.04 0.01 -0.06 -0.02 0.01 0.11 0.03 -0.05 34 1 0.00 -0.01 0.00 0.04 -0.01 -0.02 0.17 -0.02 -0.06 35 1 -0.07 -0.04 0.03 -0.04 0.03 -0.12 -0.13 -0.01 -0.15 36 1 0.17 -0.11 -0.02 -0.16 0.06 -0.06 -0.06 -0.01 -0.12 37 1 -0.28 -0.19 0.06 0.39 0.19 -0.03 0.21 0.04 0.04 38 1 -0.12 -0.03 -0.09 0.16 0.03 0.10 0.17 0.04 0.02 39 1 0.07 0.10 -0.11 -0.08 -0.10 0.08 -0.04 -0.03 -0.03 40 1 0.05 0.08 -0.14 -0.08 -0.14 0.24 -0.06 -0.09 0.11 41 1 0.13 -0.08 -0.11 0.12 -0.21 0.09 0.03 -0.05 0.01 42 1 -0.13 0.36 -0.11 0.05 0.09 0.08 0.00 0.05 0.01 43 1 0.21 -0.18 -0.02 -0.04 0.23 0.01 0.02 0.02 0.00 44 1 0.01 -0.06 -0.03 -0.01 0.05 0.02 0.00 -0.01 0.00 45 1 -0.04 0.02 0.00 0.02 -0.03 0.00 -0.01 0.00 0.00 46 1 -0.06 0.00 -0.01 0.05 0.00 0.01 -0.01 -0.01 0.00 47 1 0.01 0.03 0.02 -0.01 -0.02 -0.01 -0.02 0.03 0.00 48 1 0.11 -0.01 0.02 0.12 0.02 0.03 -0.11 -0.07 -0.05 49 1 -0.10 0.11 -0.03 -0.15 0.16 -0.01 0.20 -0.21 -0.02 50 1 0.10 -0.01 -0.02 0.18 -0.04 -0.01 -0.23 0.07 0.00 51 1 -0.04 -0.06 0.05 -0.03 -0.04 0.03 -0.04 -0.05 0.09 52 1 -0.06 -0.04 0.08 -0.04 -0.03 0.07 -0.05 0.01 -0.01 53 1 -0.01 0.03 -0.10 -0.01 0.02 -0.07 -0.01 0.04 -0.07 73 74 75 A A A Frequencies -- 1102.1111 1103.0077 1135.3209 Red. masses -- 3.2405 2.1356 1.6864 Frc consts -- 2.3190 1.5308 1.2807 IR Inten -- 2.0417 15.6553 14.1463 Dip. str. -- 7.3904 56.6227 49.7085 Rot. str. -- 16.1862 -30.4403 -59.5762 E-M angle -- 52.0146 109.0315 157.8924 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.02 -0.01 -0.02 0.03 0.00 -0.02 0.02 0.00 2 6 -0.04 0.03 -0.01 0.04 0.00 -0.06 0.01 0.00 -0.02 3 6 -0.05 0.00 0.00 0.01 -0.03 -0.01 0.02 -0.01 -0.01 4 6 0.04 -0.02 0.02 -0.04 -0.02 0.10 -0.02 -0.01 0.05 5 6 0.02 0.00 0.03 0.01 -0.04 0.02 0.02 -0.05 0.04 6 6 0.05 0.02 -0.01 -0.03 0.01 0.01 -0.02 0.00 0.01 7 6 -0.07 -0.05 -0.01 0.05 -0.01 0.00 0.03 0.02 0.00 8 8 0.01 0.01 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.01 9 6 0.07 0.05 -0.03 0.06 0.03 -0.06 0.05 0.03 -0.06 10 1 0.20 0.00 -0.03 0.35 0.02 -0.03 0.13 0.02 -0.05 11 6 -0.11 -0.01 0.02 -0.07 -0.03 0.05 -0.03 -0.03 0.07 12 6 0.17 -0.04 -0.07 -0.03 0.03 0.00 -0.02 0.06 -0.04 13 6 -0.05 0.08 -0.03 -0.03 0.12 -0.08 0.02 -0.09 0.00 14 6 -0.12 0.05 0.19 0.04 0.02 -0.06 0.01 -0.05 0.03 15 6 -0.05 -0.02 -0.15 0.02 -0.08 0.07 -0.03 0.07 -0.02 16 6 0.12 0.04 0.06 -0.05 0.07 -0.02 0.04 -0.06 -0.02 17 6 -0.05 -0.08 0.04 0.05 -0.05 0.03 -0.03 0.05 0.02 18 6 0.05 -0.01 0.03 -0.02 -0.06 0.02 -0.01 0.03 0.01 19 1 0.03 -0.25 -0.13 -0.01 -0.29 -0.11 0.04 0.03 -0.05 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.01 0.01 0.02 0.00 -0.01 -0.01 0.02 0.00 -0.03 22 6 0.01 -0.01 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.02 23 16 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 -0.02 -0.02 -0.01 0.00 0.03 -0.02 -0.01 0.02 -0.02 25 6 -0.01 0.01 -0.01 0.02 0.03 -0.01 0.00 0.02 -0.01 26 1 0.04 0.10 0.09 -0.01 -0.04 -0.08 0.01 0.00 -0.07 27 1 -0.06 0.02 -0.10 -0.01 -0.10 0.11 -0.06 -0.14 0.09 28 1 0.00 -0.09 0.06 0.00 0.09 -0.14 0.02 0.06 0.00 29 1 0.02 0.02 -0.18 -0.05 -0.04 -0.03 -0.04 -0.03 -0.05 30 1 -0.06 0.00 0.11 0.05 -0.08 -0.12 0.02 0.01 -0.08 31 1 0.00 0.09 0.04 -0.04 -0.03 -0.05 -0.01 -0.05 -0.03 32 1 0.11 -0.10 0.06 -0.10 0.09 -0.04 0.03 0.03 0.00 33 1 -0.11 0.02 0.04 0.10 -0.20 -0.03 -0.08 -0.15 0.02 34 1 -0.33 0.10 0.10 -0.28 0.13 0.08 -0.10 0.09 0.01 35 1 -0.20 -0.04 -0.35 0.16 -0.02 -0.16 -0.09 0.04 0.19 36 1 -0.01 0.02 -0.04 -0.03 0.13 0.22 0.01 -0.10 -0.17 37 1 0.11 -0.10 0.08 0.00 -0.08 0.02 -0.03 0.11 -0.06 38 1 0.14 0.06 -0.07 -0.13 0.05 -0.13 0.15 -0.04 0.15 39 1 0.04 0.06 -0.06 0.05 0.03 0.25 -0.07 -0.08 -0.09 40 1 -0.13 -0.09 0.06 -0.14 -0.03 0.00 0.15 0.04 0.01 41 1 -0.10 0.14 -0.04 0.13 -0.16 -0.03 -0.02 0.05 -0.03 42 1 0.00 -0.14 -0.04 -0.03 0.17 -0.02 -0.04 0.04 -0.03 43 1 0.01 -0.18 0.00 0.11 -0.05 0.00 0.01 -0.02 0.00 44 1 0.00 -0.08 -0.01 0.01 0.02 0.00 -0.13 -0.28 0.02 45 1 -0.05 0.03 0.01 0.02 0.00 0.00 0.21 0.35 -0.06 46 1 -0.07 -0.01 -0.01 0.00 0.02 0.00 -0.31 0.26 -0.05 47 1 -0.03 0.07 0.02 0.00 -0.01 -0.01 0.27 -0.27 0.04 48 1 0.02 0.05 0.02 -0.13 0.05 0.00 -0.09 0.04 0.00 49 1 -0.09 0.09 0.02 0.06 -0.07 0.04 0.03 -0.03 0.03 50 1 0.11 -0.04 0.01 -0.03 -0.03 0.04 -0.02 -0.02 0.03 51 1 0.02 0.03 -0.07 -0.04 -0.04 -0.03 0.00 0.00 -0.08 52 1 0.04 -0.01 0.01 -0.03 -0.05 0.07 0.01 -0.03 0.04 53 1 0.01 -0.03 0.03 0.00 0.03 -0.17 0.01 -0.01 -0.07 76 77 78 A A A Frequencies -- 1137.0242 1164.3154 1166.1483 Red. masses -- 1.3516 1.5761 1.5583 Frc consts -- 1.0295 1.2589 1.2486 IR Inten -- 3.4951 0.6768 1.9756 Dip. str. -- 12.2631 2.3189 6.7587 Rot. str. -- 31.2664 0.9180 3.7061 E-M angle -- 58.7681 78.2336 73.5108 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.02 0.02 0.00 0.01 -0.01 0.04 2 6 -0.01 0.00 0.02 -0.02 0.01 0.02 0.02 0.00 -0.03 3 6 -0.01 0.01 0.00 0.02 -0.02 0.00 0.00 -0.04 -0.05 4 6 0.01 0.01 -0.03 0.02 0.00 -0.03 -0.03 -0.03 0.01 5 6 -0.01 0.03 -0.03 0.05 -0.07 0.05 0.04 0.06 0.02 6 6 0.02 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.03 0.01 7 6 -0.02 -0.01 0.00 -0.04 -0.03 0.00 -0.01 -0.04 0.00 8 8 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 0.00 9 6 -0.03 -0.02 0.04 0.02 -0.02 -0.01 -0.05 0.00 0.02 10 1 -0.08 -0.01 0.04 -0.14 0.10 0.01 0.03 -0.05 0.02 11 6 0.02 0.03 -0.05 -0.01 0.01 0.01 0.03 0.00 -0.02 12 6 0.01 -0.05 0.03 -0.02 -0.04 0.00 0.00 0.04 0.02 13 6 -0.01 0.06 0.00 0.11 0.05 0.04 0.06 0.04 -0.09 14 6 0.00 0.04 -0.02 -0.02 0.01 0.00 -0.01 -0.03 -0.02 15 6 0.02 -0.04 0.01 0.03 -0.02 -0.01 0.00 0.04 -0.01 16 6 -0.02 0.04 0.01 -0.02 0.00 0.02 0.02 -0.02 0.01 17 6 0.02 -0.03 -0.01 -0.01 0.01 -0.04 -0.02 0.01 0.02 18 6 0.01 -0.02 -0.01 -0.06 -0.03 -0.01 -0.05 -0.02 0.04 19 1 -0.04 -0.04 0.03 -0.02 0.13 0.05 -0.12 -0.16 -0.03 20 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 -0.04 0.00 0.01 0.01 0.00 0.01 0.00 22 6 -0.02 0.01 -0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.01 -0.02 0.02 0.00 -0.02 -0.03 0.00 25 6 0.00 -0.02 0.01 -0.03 0.04 -0.02 -0.03 -0.03 -0.01 26 1 -0.01 0.00 0.05 0.14 0.25 -0.14 0.00 -0.04 0.02 27 1 0.04 0.10 -0.06 -0.11 -0.22 0.13 0.14 0.22 -0.05 28 1 -0.02 -0.04 0.00 0.10 0.07 0.27 -0.03 0.00 -0.14 29 1 0.03 0.02 0.04 -0.10 -0.09 -0.27 -0.03 -0.02 0.01 30 1 -0.01 -0.01 0.06 0.07 -0.12 0.03 -0.15 0.16 0.43 31 1 0.00 0.03 0.02 -0.19 0.04 -0.08 -0.13 0.05 -0.06 32 1 -0.02 -0.02 0.00 0.17 -0.02 0.07 0.32 -0.09 0.13 33 1 0.06 0.10 -0.01 -0.17 0.06 0.03 0.19 -0.05 -0.04 34 1 0.07 -0.06 0.00 0.21 -0.10 -0.07 -0.07 0.03 0.03 35 1 0.06 -0.02 -0.12 -0.03 -0.02 -0.12 -0.02 0.02 0.16 36 1 -0.02 0.06 0.08 0.00 -0.01 -0.05 0.00 -0.06 -0.12 37 1 0.05 -0.06 0.04 0.20 0.00 0.05 0.05 0.05 0.00 38 1 -0.09 0.03 -0.09 -0.12 -0.02 -0.04 0.14 0.00 0.06 39 1 0.04 0.05 0.06 -0.04 -0.02 0.01 -0.13 -0.14 0.17 40 1 -0.10 -0.04 0.01 -0.03 -0.06 0.10 0.07 0.00 0.03 41 1 0.02 -0.04 0.02 0.17 -0.23 0.02 0.14 -0.11 -0.09 42 1 0.03 -0.02 0.02 0.00 0.22 0.05 -0.09 0.24 -0.06 43 1 0.00 0.02 0.00 0.10 0.12 -0.01 0.17 -0.11 -0.02 44 1 -0.14 -0.27 0.02 -0.04 -0.07 0.00 -0.01 -0.02 0.00 45 1 0.29 0.43 -0.08 -0.01 0.03 0.00 -0.01 -0.01 0.00 46 1 -0.39 0.36 -0.06 -0.02 -0.01 -0.01 0.02 -0.02 0.00 47 1 0.29 -0.29 0.03 -0.06 0.07 -0.01 -0.01 0.01 0.00 48 1 0.06 -0.03 0.00 -0.05 0.02 -0.01 0.08 0.02 0.02 49 1 -0.02 0.02 -0.02 -0.01 0.00 0.00 -0.10 0.10 0.00 50 1 0.01 0.02 -0.02 -0.06 0.02 0.00 0.09 0.00 -0.02 51 1 0.00 0.00 0.06 0.04 0.06 -0.20 0.06 0.07 0.01 52 1 -0.01 0.02 -0.03 0.08 -0.05 0.07 0.06 0.05 -0.09 53 1 -0.01 0.01 0.05 0.04 -0.09 0.04 0.00 -0.02 0.16 79 80 81 A A A Frequencies -- 1175.8564 1186.5842 1192.7279 Red. masses -- 1.3494 1.9548 1.9953 Frc consts -- 1.0992 1.6216 1.6724 IR Inten -- 2.2441 47.6082 22.8512 Dip. str. -- 7.6138 160.0628 76.4321 Rot. str. -- 16.9675 -27.8332 -45.9809 E-M angle -- 18.5756 99.5017 131.2318 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.03 0.01 0.04 0.03 -0.01 0.00 2 6 0.00 0.00 0.00 0.04 0.00 -0.03 0.03 0.00 -0.03 3 6 0.01 -0.01 -0.01 0.03 -0.04 -0.09 -0.03 0.00 0.01 4 6 0.01 0.00 -0.01 -0.05 -0.02 0.03 -0.06 -0.02 0.07 5 6 0.02 -0.01 0.01 0.10 -0.01 0.06 -0.07 0.07 0.00 6 6 -0.01 0.00 0.01 -0.06 0.02 0.03 0.02 0.01 -0.01 7 6 0.01 0.00 0.00 0.12 0.00 -0.01 -0.06 -0.02 0.00 8 8 0.00 0.00 0.00 -0.02 0.01 -0.02 0.01 0.01 -0.01 9 6 0.00 0.00 0.01 -0.03 -0.01 -0.02 0.03 0.01 -0.07 10 1 -0.04 0.01 0.01 -0.04 0.01 -0.01 0.14 -0.01 -0.07 11 6 0.00 0.00 -0.01 0.02 0.02 0.02 -0.01 0.01 0.08 12 6 0.01 0.00 0.00 -0.01 -0.03 -0.03 -0.04 -0.02 -0.07 13 6 0.00 0.00 -0.01 -0.08 -0.05 0.08 0.10 0.00 0.11 14 6 -0.02 0.00 0.01 0.03 0.04 0.02 -0.03 0.02 0.05 15 6 0.00 0.00 -0.01 -0.01 -0.04 0.01 0.04 -0.02 -0.01 16 6 0.01 0.00 0.01 0.00 0.02 -0.01 -0.03 -0.02 0.02 17 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.04 -0.05 18 6 0.00 0.00 0.01 0.03 0.02 -0.02 -0.04 -0.01 -0.04 19 1 -0.02 0.00 0.00 0.11 0.08 -0.01 0.15 0.14 -0.03 20 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.11 -0.05 0.00 0.01 0.00 0.00 -0.02 -0.01 22 6 -0.03 0.10 0.06 0.01 -0.01 0.00 0.00 0.02 0.01 23 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 -0.04 0.00 0.00 0.03 -0.02 -0.02 25 6 -0.01 0.01 0.00 -0.05 0.01 -0.02 0.05 -0.04 0.00 26 1 0.03 0.05 -0.03 -0.03 -0.09 -0.02 -0.10 -0.20 0.12 27 1 -0.02 -0.04 0.03 0.09 0.08 0.06 0.08 0.18 -0.11 28 1 0.02 0.02 0.06 0.02 0.09 -0.07 -0.10 -0.04 -0.31 29 1 -0.03 -0.02 -0.06 -0.06 -0.05 -0.01 0.09 0.09 0.24 30 1 0.00 0.00 0.02 -0.20 0.33 0.28 -0.05 0.03 0.10 31 1 -0.03 0.00 -0.02 0.01 -0.10 -0.06 0.03 0.05 0.04 32 1 0.04 0.00 0.01 0.23 0.04 0.07 0.08 -0.07 0.04 33 1 -0.01 0.03 0.01 -0.02 -0.04 -0.01 -0.15 -0.14 0.01 34 1 0.01 -0.01 0.00 0.10 0.01 -0.05 0.12 0.03 -0.06 35 1 -0.02 0.00 -0.03 -0.02 -0.02 -0.25 -0.08 -0.03 -0.23 36 1 0.04 0.01 0.08 0.02 0.07 0.21 0.00 -0.01 -0.07 37 1 -0.05 -0.02 0.00 -0.07 -0.02 -0.01 0.25 0.03 0.04 38 1 0.01 0.00 0.00 -0.20 -0.03 -0.04 -0.22 -0.06 -0.03 39 1 0.01 0.01 -0.04 0.16 0.17 -0.27 -0.02 0.00 -0.08 40 1 0.00 0.00 0.01 -0.08 -0.03 0.06 -0.02 -0.04 0.10 41 1 0.00 0.01 -0.02 -0.13 0.11 0.06 0.09 -0.16 0.08 42 1 -0.01 0.02 -0.01 0.05 -0.17 0.03 0.04 0.11 0.09 43 1 0.02 -0.03 0.00 -0.14 0.06 0.01 0.01 0.19 -0.01 44 1 0.32 0.63 -0.05 -0.02 -0.04 0.00 0.06 0.12 -0.01 45 1 0.08 -0.19 -0.02 0.01 0.04 0.00 0.00 -0.03 0.00 46 1 0.09 0.14 0.04 -0.04 0.01 -0.01 0.00 0.02 0.01 47 1 0.42 -0.41 0.05 -0.05 0.05 -0.01 0.07 -0.06 0.01 48 1 0.00 0.00 0.00 0.03 0.05 0.02 -0.02 0.03 0.01 49 1 -0.01 0.01 0.00 -0.11 0.11 0.01 0.05 -0.04 0.06 50 1 -0.01 0.01 0.00 0.04 0.02 -0.02 0.08 -0.08 0.04 51 1 0.01 0.02 -0.05 0.08 0.11 -0.18 -0.04 -0.06 0.21 52 1 0.03 -0.01 0.01 0.12 0.00 -0.01 -0.09 0.08 -0.11 53 1 0.01 -0.03 0.03 0.03 -0.10 0.15 -0.06 0.13 -0.09 82 83 84 A A A Frequencies -- 1211.8729 1224.8223 1226.3417 Red. masses -- 1.6977 1.7799 1.4927 Frc consts -- 1.4690 1.5732 1.3226 IR Inten -- 3.1928 0.6352 1.6976 Dip. str. -- 10.5104 2.0691 5.5224 Rot. str. -- 27.6002 -3.8506 5.7041 E-M angle -- 31.4919 103.7358 72.1776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.02 0.03 0.00 0.01 -0.02 -0.02 -0.01 0.02 2 6 0.00 0.01 0.00 0.00 -0.02 -0.04 0.02 0.01 0.01 3 6 0.04 -0.05 -0.03 -0.03 -0.04 0.02 0.01 0.01 -0.04 4 6 0.01 -0.06 -0.02 0.00 0.02 0.00 -0.02 -0.02 0.01 5 6 -0.05 0.18 -0.01 0.07 0.06 0.19 -0.01 -0.02 -0.05 6 6 -0.03 -0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.02 7 6 0.03 0.02 0.00 0.00 -0.01 -0.01 0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.03 0.01 0.01 -0.02 0.00 -0.01 0.02 0.00 -0.02 10 1 0.13 0.00 0.02 -0.14 -0.05 -0.03 0.05 0.04 -0.01 11 6 -0.01 0.00 0.01 0.01 0.01 -0.01 -0.02 0.00 0.02 12 6 -0.01 0.00 -0.01 0.01 -0.02 0.01 0.00 -0.03 -0.03 13 6 -0.01 -0.03 0.02 -0.02 0.05 0.02 -0.03 0.08 0.09 14 6 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.04 0.03 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 16 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.03 0.04 0.00 17 6 0.00 0.00 0.00 0.01 -0.04 -0.01 0.03 -0.07 -0.04 18 6 0.00 0.01 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.05 19 1 0.03 0.00 -0.02 -0.03 0.05 0.03 0.11 0.09 0.00 20 16 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 0.01 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.06 -0.01 -0.02 -0.02 -0.08 0.00 0.00 0.02 25 6 0.03 -0.08 0.00 -0.02 -0.04 -0.07 0.00 0.01 0.02 26 1 0.13 0.22 -0.20 -0.05 -0.09 0.01 0.00 0.00 -0.01 27 1 0.07 0.01 0.12 -0.05 -0.10 0.02 0.08 0.11 0.00 28 1 0.13 0.13 0.28 0.05 0.07 0.06 0.00 0.01 -0.04 29 1 -0.21 -0.19 -0.43 0.11 0.10 0.27 -0.10 -0.09 -0.17 30 1 0.15 -0.27 0.06 0.03 -0.06 -0.48 -0.03 0.04 0.23 31 1 -0.07 -0.04 -0.05 0.12 -0.03 0.04 -0.02 -0.02 -0.02 32 1 -0.14 0.09 -0.06 0.01 -0.01 0.01 -0.05 0.06 -0.02 33 1 0.02 -0.03 0.00 -0.07 0.06 0.02 -0.08 -0.02 0.01 34 1 -0.06 0.05 0.00 0.10 -0.05 -0.03 0.07 -0.04 -0.01 35 1 -0.01 0.00 -0.05 0.09 0.01 0.23 0.18 0.02 0.45 36 1 0.01 0.01 0.05 -0.05 -0.01 -0.13 -0.14 -0.04 -0.33 37 1 -0.03 0.00 -0.01 -0.07 -0.05 0.01 -0.11 -0.08 0.01 38 1 -0.03 -0.01 0.00 0.19 0.07 -0.04 0.38 0.15 -0.08 39 1 0.03 0.03 -0.08 0.00 0.01 0.12 0.02 0.03 0.21 40 1 0.01 0.00 0.02 -0.03 0.02 -0.11 -0.05 0.05 -0.26 41 1 -0.02 0.02 0.01 0.02 -0.04 0.02 0.02 -0.09 0.09 42 1 0.01 -0.01 0.00 0.03 -0.03 0.02 0.09 -0.08 0.09 43 1 -0.03 0.02 0.00 -0.02 0.04 0.00 -0.08 0.15 0.01 44 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 45 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.04 0.00 46 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.02 0.00 47 1 -0.01 0.01 0.00 0.02 -0.01 0.00 0.06 -0.06 0.01 48 1 0.09 0.05 0.05 -0.12 0.24 0.07 0.04 -0.06 -0.01 49 1 -0.05 0.06 0.04 -0.05 0.07 0.17 0.00 -0.01 -0.05 50 1 0.18 -0.06 0.00 0.21 -0.17 0.08 -0.05 0.05 -0.03 51 1 0.00 -0.01 0.30 0.08 0.11 0.05 -0.02 -0.02 -0.03 52 1 -0.07 0.14 -0.22 0.06 0.16 -0.28 -0.01 -0.05 0.09 53 1 -0.07 0.14 0.09 -0.04 0.06 0.10 0.01 -0.02 -0.02 85 86 87 A A A Frequencies -- 1248.3797 1257.7843 1262.9845 Red. masses -- 1.3208 1.2585 1.4752 Frc consts -- 1.2127 1.1730 1.3865 IR Inten -- 1.9951 2.2905 5.4300 Dip. str. -- 6.3756 7.2648 17.1519 Rot. str. -- 3.7925 10.9535 5.9118 E-M angle -- 67.4657 45.9718 80.8694 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.00 0.04 -0.01 0.00 0.00 -0.02 0.01 2 6 0.01 -0.02 0.00 -0.07 0.01 -0.02 0.01 0.03 0.02 3 6 -0.02 0.02 0.00 0.02 -0.04 0.00 0.02 0.00 -0.04 4 6 0.02 0.01 -0.02 0.00 0.01 0.00 -0.02 -0.02 0.02 5 6 0.07 -0.01 -0.01 0.02 0.03 -0.04 -0.02 0.00 0.03 6 6 0.02 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 7 6 -0.02 0.00 0.00 0.03 0.00 0.00 0.05 0.02 0.00 8 8 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 9 6 -0.04 -0.01 0.05 -0.03 0.00 0.03 0.01 0.01 -0.03 10 1 0.08 -0.02 0.05 0.10 -0.04 0.03 -0.15 0.01 -0.05 11 6 0.02 0.00 -0.02 0.02 0.01 -0.01 0.01 -0.02 0.00 12 6 -0.01 0.01 -0.04 -0.02 0.00 -0.03 0.04 -0.01 0.04 13 6 -0.02 -0.02 0.03 0.00 0.00 0.05 -0.10 -0.01 -0.08 14 6 -0.04 0.00 0.04 -0.01 0.00 0.02 -0.04 0.00 0.01 15 6 0.05 -0.01 0.01 0.01 0.00 0.00 0.05 -0.02 0.01 16 6 -0.04 -0.02 -0.01 -0.01 0.01 0.00 -0.03 0.00 -0.02 17 6 0.03 0.04 -0.01 0.01 0.00 -0.01 0.04 0.04 0.02 18 6 0.00 0.00 -0.01 0.00 0.00 -0.02 0.03 0.01 0.02 19 1 0.16 -0.08 -0.08 0.10 -0.09 -0.07 0.04 0.16 0.09 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 -0.01 25 6 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 -0.01 26 1 -0.10 -0.17 0.00 0.24 0.42 -0.06 0.13 0.20 -0.06 27 1 0.09 0.11 0.00 -0.26 -0.39 0.09 -0.07 -0.08 0.00 28 1 0.10 0.11 0.20 -0.11 -0.19 -0.13 -0.11 -0.12 -0.24 29 1 -0.07 -0.08 -0.09 0.22 0.23 0.33 0.01 0.02 -0.03 30 1 0.00 0.02 -0.20 0.05 -0.10 0.06 0.01 -0.02 0.16 31 1 0.19 -0.05 0.08 -0.11 0.00 -0.07 -0.04 -0.03 -0.05 32 1 -0.19 0.07 -0.07 0.09 -0.01 0.03 -0.05 0.04 -0.02 33 1 0.34 -0.14 -0.08 0.25 -0.14 -0.07 -0.30 0.17 0.08 34 1 -0.26 0.16 0.06 -0.17 0.10 0.07 0.13 -0.08 -0.04 35 1 0.00 -0.03 -0.04 0.02 0.00 0.03 0.04 -0.02 0.02 36 1 -0.10 -0.04 -0.30 -0.05 -0.01 -0.09 -0.12 -0.04 -0.31 37 1 0.38 0.14 0.01 0.02 0.02 0.00 0.42 0.11 0.02 38 1 -0.19 -0.05 -0.01 0.01 0.01 -0.02 -0.24 -0.06 0.02 39 1 -0.09 -0.11 0.16 0.03 0.03 -0.02 -0.12 -0.16 0.28 40 1 0.04 0.01 0.05 -0.01 0.01 -0.04 0.01 -0.01 0.10 41 1 -0.01 -0.01 0.03 -0.01 -0.02 0.04 -0.06 0.11 -0.04 42 1 0.02 -0.03 0.02 0.03 -0.01 0.03 -0.02 -0.09 -0.07 43 1 -0.03 0.04 0.00 -0.04 0.06 0.00 -0.04 -0.10 0.01 44 1 0.01 0.02 0.01 -0.01 -0.02 0.01 0.01 0.03 0.01 45 1 -0.02 -0.03 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 46 1 0.02 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 0.00 47 1 0.04 -0.03 0.01 0.03 -0.03 0.01 0.01 0.00 0.00 48 1 0.04 0.00 0.01 0.06 -0.03 0.00 -0.03 0.03 0.00 49 1 -0.06 0.05 -0.03 -0.03 0.02 -0.04 0.02 -0.01 0.03 50 1 0.00 0.04 -0.03 0.00 0.04 -0.03 0.01 -0.03 0.02 51 1 0.03 0.05 -0.08 0.01 0.02 0.03 0.00 -0.01 0.02 52 1 0.07 -0.03 0.03 0.02 0.00 0.00 -0.03 0.02 -0.03 53 1 0.03 -0.08 0.08 0.00 -0.02 0.06 -0.01 0.04 -0.03 88 89 90 A A A Frequencies -- 1280.0996 1283.6560 1287.2863 Red. masses -- 1.5150 1.3355 1.7783 Frc consts -- 1.4627 1.2966 1.7362 IR Inten -- 13.8893 3.8040 6.1048 Dip. str. -- 43.2855 11.8223 18.9191 Rot. str. -- 23.1326 12.3680 -40.2253 E-M angle -- 77.4225 72.7445 125.5864 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.01 -0.01 -0.02 0.00 -0.02 -0.04 -0.03 2 6 -0.03 -0.05 -0.05 0.01 0.01 0.02 0.02 0.02 0.05 3 6 0.02 -0.06 0.06 0.00 0.02 0.00 0.01 0.02 0.04 4 6 0.01 0.02 -0.02 0.01 0.00 -0.01 0.07 0.02 -0.06 5 6 -0.06 0.03 -0.07 -0.02 -0.02 0.04 -0.12 -0.06 0.11 6 6 -0.05 0.03 -0.03 0.00 -0.01 0.00 -0.04 0.00 -0.01 7 6 0.05 -0.02 0.00 0.01 0.01 0.00 0.07 0.00 0.00 8 8 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 9 6 0.04 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.04 10 1 0.09 -0.01 0.01 -0.05 0.00 0.00 -0.10 -0.03 0.03 11 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 0.00 -0.03 12 6 0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 -0.02 13 6 -0.04 0.01 -0.03 0.01 -0.01 0.00 -0.02 -0.01 0.06 14 6 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 0.01 15 6 0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 16 6 -0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 -0.01 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 19 1 0.06 0.05 0.02 0.05 -0.03 -0.01 -0.04 -0.13 -0.06 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.01 0.00 0.07 0.08 -0.01 -0.02 -0.02 0.00 22 6 -0.02 0.01 0.00 -0.09 0.06 0.00 0.03 -0.02 0.00 23 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.02 0.00 0.02 0.01 0.01 -0.01 0.04 0.02 -0.04 25 6 0.02 -0.01 0.02 0.01 0.00 -0.01 0.04 0.01 -0.03 26 1 -0.14 -0.24 0.05 0.02 0.04 -0.01 0.01 0.05 -0.01 27 1 -0.05 -0.14 0.11 0.04 0.09 -0.05 0.11 0.20 -0.12 28 1 0.18 0.20 0.42 -0.04 -0.04 -0.10 -0.06 -0.06 -0.11 29 1 0.06 0.03 0.13 -0.03 -0.03 -0.08 -0.08 -0.09 -0.21 30 1 -0.14 0.28 -0.08 0.02 -0.03 0.01 0.00 0.05 -0.02 31 1 -0.01 0.01 -0.02 -0.07 0.02 -0.02 -0.28 0.07 -0.11 32 1 0.46 -0.21 0.19 0.02 0.00 0.00 0.41 -0.15 0.15 33 1 -0.10 0.07 0.04 0.03 0.00 -0.01 0.20 -0.04 -0.05 34 1 0.06 -0.03 -0.04 -0.04 0.02 0.02 -0.33 0.17 0.10 35 1 0.06 -0.01 0.08 0.02 0.00 -0.02 0.02 0.00 0.04 36 1 -0.08 -0.01 -0.16 -0.01 0.02 0.02 -0.04 -0.01 -0.09 37 1 0.11 0.02 0.01 -0.03 -0.01 0.00 0.06 0.04 -0.01 38 1 -0.06 0.01 -0.03 -0.05 0.00 -0.02 -0.02 0.00 -0.01 39 1 0.02 0.01 0.02 0.03 0.03 -0.08 0.03 0.03 -0.02 40 1 -0.03 -0.04 0.08 -0.04 -0.03 0.06 0.02 0.03 -0.05 41 1 -0.01 0.03 -0.02 -0.01 0.01 -0.01 -0.02 -0.01 0.05 42 1 -0.02 -0.03 -0.03 0.00 0.01 0.00 0.02 -0.01 0.03 43 1 -0.01 -0.04 0.00 0.01 0.00 0.00 -0.05 0.05 0.00 44 1 -0.04 -0.07 0.02 -0.21 -0.46 0.05 0.06 0.14 -0.01 45 1 -0.04 -0.07 0.00 -0.22 -0.34 0.03 0.06 0.10 -0.01 46 1 0.06 -0.04 0.01 0.34 -0.26 0.03 -0.09 0.07 -0.01 47 1 0.07 -0.07 0.01 0.36 -0.38 0.06 -0.10 0.11 -0.02 48 1 0.04 -0.08 -0.02 -0.05 0.03 0.00 -0.17 0.04 -0.02 49 1 0.03 -0.04 -0.05 0.02 -0.01 0.04 0.11 -0.08 0.10 50 1 -0.04 0.03 -0.01 0.00 -0.04 0.03 -0.05 -0.11 0.09 51 1 -0.03 -0.05 0.09 0.00 -0.01 -0.01 -0.04 -0.07 0.01 52 1 -0.06 -0.01 0.02 -0.02 0.01 -0.02 -0.11 0.05 -0.06 53 1 -0.02 0.04 -0.01 0.00 0.02 -0.04 -0.03 0.10 -0.15 91 92 93 A A A Frequencies -- 1303.5274 1311.6115 1314.6412 Red. masses -- 1.2778 1.2346 1.3046 Frc consts -- 1.2793 1.2514 1.3285 IR Inten -- 10.9717 8.1190 2.6664 Dip. str. -- 33.5783 24.6948 8.0914 Rot. str. -- -11.4963 -16.9209 21.9677 E-M angle -- 102.1953 152.1639 14.3426 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.04 0.02 0.00 -0.01 0.01 0.00 0.03 -0.04 2 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.03 0.02 0.03 0.09 3 6 -0.02 0.03 0.01 -0.02 0.02 -0.01 0.03 -0.03 0.02 4 6 0.00 0.02 -0.03 0.00 0.00 0.01 0.01 -0.01 0.00 5 6 0.00 -0.02 0.03 0.01 -0.01 0.00 -0.01 0.02 0.00 6 6 0.02 -0.02 0.01 0.03 -0.02 0.01 -0.04 0.03 -0.02 7 6 0.02 0.02 0.00 -0.01 0.02 0.00 -0.03 -0.02 0.00 8 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 -0.03 0.01 0.00 0.01 0.00 -0.02 -0.01 0.00 10 1 0.25 0.04 0.05 -0.01 -0.02 0.00 -0.05 0.02 0.00 11 6 -0.08 0.04 0.02 0.03 -0.02 0.00 -0.02 0.03 0.00 12 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 13 6 -0.02 0.00 -0.06 0.04 -0.05 -0.04 0.02 0.00 -0.05 14 6 0.01 -0.01 0.03 -0.01 -0.02 0.00 0.00 -0.01 0.02 15 6 0.00 0.00 0.02 0.01 -0.03 0.01 0.00 0.00 0.01 16 6 0.02 0.00 0.00 -0.01 0.08 0.00 0.01 0.03 0.00 17 6 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 18 6 0.01 0.00 0.02 -0.01 0.01 0.02 -0.01 0.00 0.02 19 1 0.51 0.09 -0.01 -0.06 0.11 0.04 0.32 0.06 -0.01 20 16 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 -0.01 -0.02 0.01 0.00 0.00 -0.01 22 6 0.01 -0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 26 1 0.06 0.10 -0.01 0.00 0.00 0.03 -0.03 -0.01 -0.02 27 1 0.11 0.21 -0.09 0.04 0.08 -0.03 -0.10 -0.19 0.06 28 1 0.06 0.05 0.11 0.04 0.05 0.07 -0.17 -0.17 -0.32 29 1 0.06 0.05 0.12 0.04 0.04 0.08 -0.13 -0.12 -0.28 30 1 0.05 -0.09 -0.02 0.04 -0.11 0.06 -0.05 0.18 -0.14 31 1 -0.30 0.10 -0.10 -0.16 0.06 -0.04 0.43 -0.13 0.15 32 1 0.00 0.01 -0.01 -0.11 0.05 -0.05 0.08 -0.07 0.05 33 1 0.26 -0.18 -0.08 -0.06 0.04 0.03 0.18 -0.12 -0.07 34 1 0.40 -0.28 -0.07 -0.16 0.13 0.02 0.11 -0.11 0.01 35 1 -0.05 0.00 -0.09 0.20 0.00 0.28 0.02 0.00 0.03 36 1 -0.05 0.00 -0.07 -0.17 0.01 -0.27 -0.09 0.01 -0.13 37 1 -0.11 0.00 -0.02 -0.04 -0.05 0.02 -0.15 -0.04 0.00 38 1 0.04 0.00 0.01 -0.05 0.08 -0.12 0.04 0.04 -0.05 39 1 -0.02 -0.03 0.04 0.19 0.17 -0.38 0.05 0.04 -0.11 40 1 -0.02 -0.02 0.04 -0.27 -0.25 0.44 -0.15 -0.12 0.21 41 1 -0.01 0.04 -0.04 0.02 0.02 -0.05 0.03 0.00 -0.04 42 1 -0.03 -0.01 -0.05 -0.04 0.03 -0.04 -0.03 0.02 -0.03 43 1 0.00 -0.04 0.01 0.03 -0.04 0.00 0.04 -0.05 0.00 44 1 0.00 0.04 0.01 0.03 0.06 0.00 0.00 0.04 0.01 45 1 -0.01 -0.03 0.00 0.05 0.11 -0.01 -0.01 -0.04 0.00 46 1 -0.06 0.06 0.00 0.02 -0.03 0.00 -0.06 0.07 0.00 47 1 -0.03 0.01 -0.01 -0.03 0.05 0.01 -0.03 0.02 -0.01 48 1 -0.03 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 49 1 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 50 1 0.00 -0.02 0.01 0.00 0.00 0.00 0.01 0.00 0.00 51 1 0.01 0.00 -0.03 0.00 0.00 -0.02 0.00 0.00 0.02 52 1 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 0.01 -0.02 53 1 -0.01 0.01 -0.04 0.00 -0.01 0.00 -0.01 0.01 0.02 94 95 96 A A A Frequencies -- 1320.0731 1329.2065 1337.8707 Red. masses -- 1.1878 1.3022 1.3758 Frc consts -- 1.2195 1.3555 1.4509 IR Inten -- 22.3838 4.7638 5.2675 Dip. str. -- 67.6462 14.2977 15.7073 Rot. str. -- 27.9748 -11.4817 9.1898 E-M angle -- 44.2276 144.3123 72.7448 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.03 -0.01 -0.07 -0.09 0.05 2 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 -0.05 3 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.06 0.00 -0.02 4 6 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 -0.02 5 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.04 -0.03 0.02 6 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 7 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.04 -0.03 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.01 10 1 0.03 0.01 0.01 -0.16 -0.03 -0.02 0.12 0.00 0.02 11 6 -0.01 0.01 0.00 0.07 -0.02 -0.01 0.03 -0.02 0.00 12 6 0.00 0.00 0.00 -0.07 -0.08 -0.01 -0.02 -0.02 0.00 13 6 0.00 0.01 0.00 -0.01 0.03 -0.04 0.01 0.01 -0.01 14 6 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 0.00 15 6 -0.01 0.00 -0.01 -0.01 0.02 0.02 0.00 0.01 0.00 16 6 0.00 -0.01 0.00 0.04 -0.02 0.01 0.01 0.00 0.01 17 6 0.00 0.00 0.00 0.01 0.00 -0.04 0.00 0.00 -0.02 18 6 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 19 1 0.07 0.01 0.00 0.39 0.46 0.11 0.04 0.14 0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 -0.06 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.04 0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 26 1 0.01 0.02 -0.01 -0.07 -0.14 0.05 0.26 0.44 -0.20 27 1 0.00 -0.01 0.00 -0.05 -0.07 0.02 0.14 0.25 -0.07 28 1 -0.01 -0.01 -0.02 0.01 0.01 0.01 0.09 0.08 0.17 29 1 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.09 0.10 0.17 30 1 -0.01 0.03 -0.02 0.01 -0.08 0.04 -0.10 0.34 -0.08 31 1 0.05 -0.02 0.01 -0.16 0.04 -0.07 0.43 -0.13 0.16 32 1 0.02 -0.01 0.01 -0.01 -0.01 0.00 -0.02 0.02 0.00 33 1 0.04 -0.03 -0.02 -0.10 0.07 0.03 -0.10 0.07 0.04 34 1 0.07 -0.05 -0.01 -0.37 0.26 0.08 -0.14 0.11 0.01 35 1 0.00 0.00 -0.01 -0.15 0.01 -0.22 -0.03 0.00 -0.04 36 1 0.02 0.00 0.04 0.00 0.00 0.02 0.01 0.01 0.03 37 1 0.00 0.01 0.00 -0.26 -0.07 -0.02 -0.09 -0.04 0.00 38 1 0.00 -0.01 0.00 0.13 0.00 0.05 0.05 0.01 0.01 39 1 -0.02 -0.01 0.03 -0.12 -0.12 0.24 -0.04 -0.03 0.07 40 1 0.02 0.01 -0.02 -0.03 -0.05 0.06 -0.02 -0.05 0.08 41 1 0.00 0.00 0.00 -0.02 0.03 -0.04 0.02 -0.02 -0.01 42 1 0.00 0.00 0.00 -0.01 0.03 -0.03 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 0.00 44 1 0.11 -0.02 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.25 0.63 -0.04 0.01 0.03 0.00 0.00 -0.01 0.00 46 1 0.43 -0.51 0.03 0.01 -0.01 0.00 -0.01 0.01 0.00 47 1 0.10 0.05 0.09 0.00 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 -0.01 49 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 50 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 -0.02 0.02 51 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.03 -0.01 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.01 53 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.02 -0.06 97 98 99 A A A Frequencies -- 1345.8335 1367.3835 1378.1741 Red. masses -- 1.6598 1.3576 1.3454 Frc consts -- 1.7713 1.4956 1.5056 IR Inten -- 12.0578 0.9070 6.9363 Dip. str. -- 35.7423 2.6462 20.0785 Rot. str. -- 26.7469 -7.5402 1.2923 E-M angle -- 23.4829 133.3196 86.9627 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.02 -0.01 -0.01 0.00 -0.01 0.02 -0.01 2 6 -0.03 -0.03 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 3 6 0.01 0.01 -0.14 0.00 0.00 0.01 0.02 -0.11 0.00 4 6 0.06 0.03 -0.04 -0.01 -0.01 0.01 0.02 0.00 0.00 5 6 -0.09 -0.04 0.09 0.01 0.00 -0.01 -0.04 0.01 0.02 6 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.11 0.00 0.03 7 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.01 0.01 8 8 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 9 6 0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 0.00 10 1 -0.11 -0.04 0.00 -0.08 0.00 -0.02 -0.09 -0.01 -0.01 11 6 -0.03 0.01 -0.02 0.01 -0.01 -0.02 -0.01 0.01 -0.01 12 6 -0.01 0.01 0.00 0.01 0.03 0.03 -0.01 0.01 0.00 13 6 0.01 0.00 0.00 0.01 0.00 0.03 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.06 0.01 0.14 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.03 0.00 -0.04 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 19 1 0.10 -0.10 -0.04 -0.06 -0.31 -0.07 0.06 -0.08 -0.03 20 16 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 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 -0.01 25 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 26 1 -0.10 -0.21 0.12 0.01 0.03 -0.01 0.02 0.00 -0.09 27 1 -0.13 -0.24 0.13 0.02 0.03 -0.01 -0.09 -0.11 0.03 28 1 0.08 0.05 0.21 0.01 0.01 0.01 -0.02 0.00 -0.02 29 1 0.05 0.05 0.13 0.00 0.00 0.01 0.00 -0.01 -0.04 30 1 -0.01 -0.10 0.61 0.00 0.01 -0.05 -0.35 0.63 -0.10 31 1 0.29 -0.15 0.06 -0.02 0.02 0.01 -0.37 0.20 -0.10 32 1 -0.21 0.08 -0.07 0.00 0.01 -0.01 -0.35 0.18 -0.14 33 1 0.16 -0.02 -0.03 -0.15 0.14 0.05 0.03 0.00 -0.01 34 1 0.01 -0.03 -0.01 0.03 -0.03 -0.01 -0.01 -0.02 0.01 35 1 -0.04 0.00 -0.06 -0.28 -0.02 -0.47 0.00 0.00 0.00 36 1 -0.02 0.00 -0.04 -0.29 -0.01 -0.51 0.03 0.00 0.04 37 1 -0.03 0.01 -0.01 -0.31 -0.02 -0.09 0.04 0.01 0.01 38 1 0.04 0.01 0.00 0.11 0.01 0.05 0.05 0.01 0.00 39 1 0.00 0.00 -0.02 0.04 0.04 -0.09 0.01 0.01 -0.02 40 1 0.00 0.00 -0.01 0.01 0.04 -0.10 -0.01 0.00 0.01 41 1 0.01 -0.01 0.00 0.00 -0.02 0.04 0.00 -0.01 0.01 42 1 0.00 0.00 0.01 0.02 0.00 0.04 0.01 0.00 0.02 43 1 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.00 0.00 45 1 0.00 0.01 0.00 -0.01 0.05 -0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.03 -0.04 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 48 1 -0.14 0.04 0.00 0.02 -0.01 0.00 -0.03 0.00 0.00 49 1 0.02 0.02 0.08 0.00 -0.01 -0.01 -0.01 0.03 0.04 50 1 -0.09 -0.07 0.05 0.01 0.01 0.00 -0.06 -0.02 0.02 51 1 -0.04 -0.05 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.06 52 1 -0.10 0.02 -0.02 0.01 -0.01 0.01 -0.05 -0.02 0.01 53 1 -0.01 0.07 -0.07 0.00 -0.01 0.01 0.00 0.03 0.05 100 101 102 A A A Frequencies -- 1380.7559 1388.4753 1390.4444 Red. masses -- 1.4146 1.3717 1.2282 Frc consts -- 1.5889 1.5581 1.3990 IR Inten -- 0.7675 0.2217 2.9536 Dip. str. -- 2.2175 0.6369 8.4744 Rot. str. -- 5.8882 0.7957 -21.1333 E-M angle -- 24.0471 81.7020 157.0452 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 2 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 3 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 4 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.01 -0.03 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 8 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 -0.01 0.00 0.01 10 1 -0.12 -0.01 -0.02 -0.03 0.00 0.00 0.22 0.00 0.03 11 6 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.03 0.01 0.05 12 6 -0.04 -0.03 0.01 -0.01 0.01 0.01 0.06 -0.05 -0.04 13 6 0.04 0.04 -0.05 0.00 -0.02 -0.02 -0.01 0.01 -0.02 14 6 0.00 0.00 0.02 0.00 0.01 0.01 -0.01 0.01 -0.03 15 6 0.00 -0.01 0.00 0.03 0.03 0.00 0.03 0.01 0.04 16 6 -0.01 0.01 -0.04 -0.16 -0.04 -0.01 -0.02 -0.01 -0.02 17 6 -0.06 -0.06 0.13 0.04 -0.01 0.01 0.00 -0.01 0.02 18 6 0.00 -0.04 0.02 0.00 0.00 0.01 0.01 -0.02 0.01 19 1 0.27 0.17 0.04 0.14 -0.09 -0.03 -0.54 0.56 0.19 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.04 0.00 0.00 0.02 0.02 -0.01 -0.01 0.01 27 1 0.03 0.03 0.00 0.02 0.02 0.00 -0.02 -0.04 0.02 28 1 0.00 0.03 -0.01 0.00 0.00 0.00 -0.02 -0.04 -0.03 29 1 0.03 0.02 -0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 30 1 0.00 0.01 -0.01 0.03 -0.05 -0.01 -0.04 0.06 0.01 31 1 0.05 0.01 0.05 0.02 -0.01 0.01 -0.02 0.01 -0.01 32 1 -0.01 0.03 -0.02 0.04 -0.02 0.01 -0.03 0.01 -0.01 33 1 -0.04 0.03 0.01 -0.07 0.06 0.02 0.23 -0.30 -0.09 34 1 -0.08 0.05 0.03 -0.02 -0.01 0.01 0.01 0.00 0.04 35 1 0.11 0.00 0.04 -0.16 0.00 -0.19 -0.11 -0.01 -0.17 36 1 -0.03 -0.04 -0.09 0.16 -0.03 0.16 -0.06 -0.01 -0.12 37 1 0.23 0.09 -0.03 0.38 0.05 0.04 0.00 0.03 -0.02 38 1 -0.17 -0.03 0.01 0.71 0.17 0.10 0.14 0.03 0.03 39 1 0.21 0.25 -0.35 0.14 0.10 -0.17 0.04 0.03 -0.05 40 1 0.28 0.28 -0.49 -0.13 -0.08 0.14 0.00 0.02 -0.04 41 1 -0.05 0.09 -0.12 -0.03 0.03 -0.01 -0.05 0.08 -0.07 42 1 -0.04 0.14 -0.07 -0.02 0.04 -0.03 -0.02 0.05 -0.05 43 1 0.02 0.14 0.05 -0.02 0.00 0.01 -0.02 0.07 0.03 44 1 0.00 0.01 0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 45 1 0.00 0.01 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 46 1 -0.01 0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 47 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 48 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.01 0.01 49 1 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 0.01 50 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 51 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.01 52 1 -0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.02 53 1 0.01 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 -0.03 103 104 105 A A A Frequencies -- 1398.8881 1421.1323 1426.0210 Red. masses -- 1.3584 1.2636 1.1958 Frc consts -- 1.5662 1.5036 1.4327 IR Inten -- 3.4980 1.3671 8.1282 Dip. str. -- 9.9756 3.8378 22.7393 Rot. str. -- -0.5497 -2.7824 7.4114 E-M angle -- 90.8445 107.3514 63.6412 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.00 0.05 0.00 -0.01 0.02 0.00 0.00 0.00 3 6 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 -0.04 0.02 -0.12 -0.01 0.01 -0.05 0.00 0.00 0.00 5 6 0.01 0.00 0.02 0.00 -0.02 0.03 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 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.05 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 10 1 0.74 0.03 0.11 0.28 0.02 0.05 -0.03 0.00 0.00 11 6 0.06 -0.03 0.01 0.02 -0.01 0.01 -0.01 0.00 -0.01 12 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.01 13 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 17 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.02 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.10 0.01 19 1 0.10 -0.08 -0.02 0.00 0.00 0.00 -0.02 -0.16 -0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.02 0.00 -0.08 0.07 -0.01 0.00 0.00 0.00 25 6 -0.02 -0.02 0.03 0.01 0.02 -0.07 0.00 0.00 0.00 26 1 -0.05 -0.07 0.06 -0.01 -0.04 0.00 0.01 0.00 -0.01 27 1 -0.03 -0.10 0.05 -0.04 -0.03 0.00 0.00 0.00 0.00 28 1 -0.04 -0.10 -0.06 -0.02 0.01 -0.02 0.01 -0.01 0.01 29 1 -0.06 -0.05 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 30 1 -0.02 0.02 0.03 -0.01 0.01 0.05 0.00 0.01 -0.01 31 1 -0.02 0.01 -0.01 0.01 0.00 0.01 0.01 -0.01 0.00 32 1 -0.04 0.01 -0.01 -0.02 0.03 -0.01 0.01 -0.02 0.01 33 1 -0.32 0.22 0.12 -0.07 0.06 0.03 -0.01 0.04 0.01 34 1 -0.01 0.10 -0.06 0.00 0.03 -0.02 0.03 -0.02 -0.02 35 1 0.02 0.00 0.01 0.00 0.00 0.00 0.09 0.03 -0.02 36 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.05 -0.10 -0.02 37 1 0.02 -0.04 0.01 0.00 -0.02 0.00 -0.07 -0.03 0.01 38 1 -0.03 -0.01 0.04 0.00 0.00 0.02 -0.02 0.00 -0.01 39 1 0.01 0.00 -0.03 0.00 0.00 0.00 -0.06 -0.09 0.06 40 1 0.01 0.03 -0.05 0.00 0.00 -0.01 -0.10 -0.05 0.09 41 1 -0.01 0.00 0.00 -0.01 0.01 -0.01 -0.34 0.32 -0.16 42 1 0.00 0.02 0.00 0.00 0.02 -0.01 -0.08 0.47 -0.25 43 1 0.00 0.02 0.00 0.00 0.02 0.01 -0.27 0.50 0.17 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 46 1 0.00 0.01 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 -0.14 0.06 0.04 0.35 -0.18 -0.14 -0.01 0.00 0.00 49 1 -0.07 0.13 0.01 0.24 -0.42 0.02 0.00 0.01 0.00 50 1 -0.14 0.03 -0.04 0.42 -0.14 0.17 0.00 0.00 0.00 51 1 0.09 0.06 -0.11 -0.10 0.00 0.24 0.00 0.00 -0.01 52 1 0.10 0.10 -0.11 -0.08 -0.20 0.19 0.00 0.01 0.00 53 1 -0.05 0.01 -0.18 0.05 0.01 0.27 0.00 0.00 -0.01 106 107 108 A A A Frequencies -- 1440.0211 1479.0142 1486.1119 Red. masses -- 1.1995 1.0788 1.0807 Frc consts -- 1.4656 1.3903 1.4062 IR Inten -- 9.6142 9.8496 7.8385 Dip. str. -- 26.6348 26.5676 21.0420 Rot. str. -- -1.7005 -11.6268 -7.6703 E-M angle -- 93.6633 107.2606 125.8170 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.04 0.03 3 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 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 -0.01 0.00 0.00 10 1 -0.10 -0.01 -0.01 0.00 0.00 0.00 0.04 0.00 0.01 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.01 0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 -0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.04 0.02 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.02 0.03 0.02 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 25 6 -0.02 -0.03 0.10 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 -0.01 -0.03 0.00 0.00 0.01 -0.05 0.09 0.17 27 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.14 -0.05 0.12 28 1 0.00 0.05 0.01 0.00 0.01 0.00 -0.11 0.40 -0.14 29 1 0.04 0.01 -0.02 0.01 0.00 -0.01 0.37 0.13 -0.22 30 1 -0.04 0.06 0.03 0.00 0.00 0.00 0.00 -0.01 0.02 31 1 -0.02 0.00 -0.02 0.00 0.01 0.01 0.00 0.08 0.11 32 1 -0.05 0.00 -0.01 0.01 0.01 -0.01 0.05 0.11 -0.05 33 1 0.04 -0.02 -0.01 0.00 0.00 0.00 -0.07 -0.05 -0.03 34 1 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.01 -0.05 0.07 35 1 0.00 0.00 0.00 0.07 0.02 -0.05 0.09 0.03 -0.06 36 1 0.00 0.00 0.00 0.01 -0.07 -0.06 0.05 -0.10 -0.03 37 1 0.00 0.01 0.00 -0.01 0.01 0.00 -0.03 0.09 -0.02 38 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.03 0.01 -0.10 39 1 0.00 0.01 0.00 0.01 0.02 0.00 0.08 0.28 0.22 40 1 0.01 0.00 0.00 0.02 0.00 0.00 0.34 -0.12 0.18 41 1 0.00 0.00 0.00 0.01 -0.02 0.03 -0.04 -0.01 0.09 42 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.07 -0.02 43 1 0.00 0.00 0.00 -0.03 -0.04 0.00 -0.08 -0.06 0.00 44 1 0.00 0.00 0.00 0.24 -0.20 -0.50 -0.01 0.01 0.02 45 1 0.00 0.00 0.00 0.52 -0.28 0.18 -0.02 0.01 -0.01 46 1 0.00 0.00 0.00 -0.23 -0.24 0.10 0.03 0.03 -0.01 47 1 0.00 0.00 0.00 -0.10 -0.17 -0.29 0.01 0.02 0.04 48 1 0.22 -0.13 -0.08 0.00 0.00 0.00 0.13 0.13 0.06 49 1 0.15 -0.29 -0.03 0.00 0.00 0.00 0.03 -0.02 0.19 50 1 0.30 -0.06 0.09 0.00 0.00 0.00 -0.11 0.05 -0.06 51 1 0.16 0.03 -0.36 0.00 0.00 0.00 -0.03 -0.02 0.00 52 1 0.20 0.33 -0.33 0.00 0.00 0.00 0.01 0.01 -0.01 53 1 -0.08 -0.04 -0.50 0.00 0.00 0.00 0.02 -0.03 0.00 109 110 111 A A A Frequencies -- 1488.9476 1494.7481 1497.9771 Red. masses -- 1.0815 1.0959 1.0768 Frc consts -- 1.4126 1.4426 1.4236 IR Inten -- 5.9056 0.9630 5.0932 Dip. str. -- 15.8232 2.5702 13.5642 Rot. str. -- -1.3028 -0.7181 -12.9164 E-M angle -- 93.9753 95.4330 141.0777 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 3 6 0.00 -0.01 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 -0.03 -0.06 -0.02 0.00 0.00 0.00 0.01 0.01 0.00 7 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.05 0.02 0.02 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.02 -0.01 19 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.04 0.01 20 16 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 0.03 -0.03 -0.01 0.02 -0.01 0.00 22 6 0.00 0.00 0.00 0.04 0.06 0.02 0.01 0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 -0.12 -0.18 0.00 0.01 0.01 0.00 0.01 0.01 27 1 -0.18 0.02 -0.13 0.01 -0.01 0.01 0.01 0.00 0.00 28 1 0.02 -0.11 0.03 -0.01 0.05 -0.02 0.01 -0.08 0.01 29 1 -0.09 -0.03 0.05 0.04 0.01 -0.03 -0.07 -0.02 0.04 30 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 31 1 0.00 0.37 0.48 0.00 0.03 0.03 0.00 -0.05 -0.07 32 1 0.30 0.49 -0.21 0.02 0.03 -0.01 -0.05 -0.07 0.03 33 1 0.04 0.04 0.02 0.01 0.02 0.01 0.12 0.08 0.05 34 1 0.01 0.03 -0.05 0.00 0.01 -0.02 0.03 0.09 -0.13 35 1 0.03 0.01 -0.02 -0.13 -0.05 0.08 0.42 0.14 -0.24 36 1 0.02 -0.03 0.00 -0.05 0.14 0.06 0.22 -0.42 -0.11 37 1 0.00 0.01 0.00 0.01 0.00 0.00 0.03 -0.18 0.04 38 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.18 39 1 0.02 0.07 0.07 0.00 0.01 0.02 0.02 0.04 0.00 40 1 0.08 -0.04 0.05 0.02 -0.01 0.02 0.03 0.00 0.00 41 1 0.00 -0.02 0.04 -0.02 0.05 -0.08 0.00 -0.13 0.30 42 1 -0.01 0.02 -0.02 0.02 -0.01 0.04 -0.01 0.10 -0.06 43 1 -0.04 -0.03 0.00 0.09 0.08 0.00 -0.23 -0.26 -0.02 44 1 -0.01 0.00 0.01 -0.11 0.09 0.26 -0.06 0.05 0.13 45 1 -0.01 0.01 0.00 -0.27 0.16 -0.09 -0.14 0.07 -0.05 46 1 0.01 0.01 0.00 -0.38 -0.44 0.17 -0.08 -0.09 0.03 47 1 0.00 0.01 0.01 -0.16 -0.26 -0.50 -0.03 -0.05 -0.10 48 1 -0.09 -0.14 -0.07 0.03 0.02 0.01 -0.06 0.00 0.00 49 1 -0.04 0.07 -0.09 0.00 0.00 0.04 0.00 -0.02 -0.10 50 1 0.02 -0.09 0.10 -0.02 0.00 -0.01 0.06 0.03 -0.02 51 1 0.08 0.09 0.03 0.00 0.00 0.00 0.02 0.00 -0.04 52 1 0.06 -0.03 0.03 0.01 0.00 0.00 -0.05 0.00 0.00 53 1 -0.05 0.06 -0.05 0.00 -0.01 0.00 -0.02 0.04 0.03 112 113 114 A A A Frequencies -- 1501.3340 1502.7382 1506.6881 Red. masses -- 1.0552 1.0761 1.0529 Frc consts -- 1.4013 1.4317 1.4083 IR Inten -- 7.6177 7.6351 15.0282 Dip. str. -- 20.2419 20.2694 39.7915 Rot. str. -- 12.7479 11.4423 -7.2204 E-M angle -- 27.6032 67.0565 95.8006 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 0.00 0.00 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 0.00 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 0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 6 6 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.01 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 11 6 -0.01 -0.01 0.00 -0.03 -0.03 0.02 0.01 0.01 -0.01 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 0.02 0.01 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 16 6 0.00 0.02 -0.02 0.00 0.03 -0.03 0.00 0.00 0.00 17 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 18 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 0.03 0.03 19 1 0.00 0.01 0.00 -0.01 0.02 0.00 0.00 -0.02 -0.01 20 16 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 -0.01 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.04 -0.01 -0.02 0.00 -0.01 -0.01 0.00 25 6 -0.02 0.02 0.00 0.01 0.00 0.01 0.01 0.00 0.00 26 1 0.03 -0.05 -0.10 -0.02 0.06 0.09 0.00 0.00 0.00 27 1 -0.10 0.02 -0.07 0.09 -0.03 0.07 0.00 -0.01 0.01 28 1 -0.02 0.06 -0.01 -0.02 0.03 -0.04 0.01 -0.01 0.02 29 1 0.04 0.01 -0.03 0.04 0.01 -0.02 -0.02 0.00 0.02 30 1 0.01 -0.02 0.00 -0.01 0.01 0.00 -0.01 0.01 0.01 31 1 0.01 -0.01 -0.01 -0.01 0.10 0.12 -0.01 0.06 0.08 32 1 0.01 -0.01 0.01 0.07 0.13 -0.05 0.05 0.09 -0.04 33 1 0.06 0.04 0.02 0.26 0.21 0.12 -0.10 -0.09 -0.05 34 1 0.02 0.04 -0.06 0.07 0.20 -0.28 -0.04 -0.07 0.12 35 1 0.04 0.01 -0.02 -0.10 -0.03 0.07 -0.06 -0.02 0.01 36 1 0.02 -0.04 -0.02 -0.05 0.10 0.01 -0.02 0.05 0.02 37 1 0.03 -0.19 0.03 0.07 -0.38 0.06 0.00 0.00 0.00 38 1 -0.01 -0.01 0.20 -0.02 -0.02 0.40 -0.01 -0.01 0.00 39 1 -0.03 -0.10 -0.07 -0.02 -0.05 -0.01 -0.05 -0.13 -0.08 40 1 -0.11 0.04 -0.05 -0.04 0.01 -0.01 -0.13 0.06 -0.09 41 1 0.02 -0.02 0.01 -0.03 0.06 -0.08 0.36 -0.23 -0.07 42 1 -0.01 -0.01 -0.01 0.04 -0.02 0.08 -0.28 -0.19 -0.48 43 1 -0.02 -0.01 0.00 0.13 0.08 -0.01 -0.44 0.01 0.10 44 1 0.00 0.00 0.00 0.02 -0.02 -0.05 -0.01 0.01 0.02 45 1 0.00 0.00 0.00 0.05 -0.03 0.02 -0.02 0.01 -0.01 46 1 0.01 0.01 0.00 0.04 0.04 -0.02 -0.02 -0.02 0.01 47 1 0.00 0.00 0.01 0.02 0.02 0.05 0.00 -0.01 -0.02 48 1 0.28 -0.09 -0.08 0.10 0.26 0.14 0.11 0.19 0.10 49 1 -0.04 0.15 0.44 0.08 -0.15 0.08 0.06 -0.10 0.11 50 1 -0.32 -0.22 0.19 0.03 0.20 -0.20 -0.01 0.12 -0.13 51 1 -0.15 -0.05 0.24 -0.02 -0.07 -0.13 -0.04 -0.07 -0.06 52 1 0.34 0.02 -0.03 -0.15 0.04 -0.03 -0.07 0.03 -0.03 53 1 0.14 -0.32 -0.15 -0.01 0.04 0.06 0.02 -0.02 0.03 115 116 117 A A A Frequencies -- 1508.9725 1510.5890 1518.1772 Red. masses -- 1.0695 1.0745 1.0683 Frc consts -- 1.4348 1.4446 1.4508 IR Inten -- 2.4325 1.6739 5.0336 Dip. str. -- 6.4311 4.4208 13.2270 Rot. str. -- -8.2002 -0.8366 -2.7153 E-M angle -- 118.8599 98.9682 108.2192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.03 2 6 0.00 0.00 -0.01 -0.01 -0.03 0.02 0.00 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.03 -0.01 -0.03 6 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 -0.01 0.01 -0.01 -0.02 0.00 0.03 0.00 0.00 11 6 0.03 0.03 -0.02 0.02 0.03 -0.02 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 -0.01 0.00 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 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.01 0.00 0.03 -0.03 0.00 -0.01 0.01 17 6 0.02 0.01 0.02 0.01 0.01 0.01 0.00 0.00 0.00 18 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.01 0.00 0.00 0.00 -0.02 -0.01 0.00 0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 0.01 -0.02 25 6 0.01 0.01 0.01 0.00 -0.02 0.00 0.02 -0.03 0.02 26 1 0.01 -0.04 -0.06 -0.01 0.01 0.03 0.06 -0.11 -0.21 27 1 -0.05 0.01 -0.03 0.02 0.00 0.02 -0.19 0.05 -0.15 28 1 0.04 -0.06 0.06 -0.05 0.28 -0.05 -0.02 0.04 -0.02 29 1 -0.07 -0.02 0.05 0.24 0.08 -0.15 0.03 0.01 -0.03 30 1 0.00 0.00 0.01 0.01 -0.01 0.00 0.02 -0.02 -0.02 31 1 0.00 0.09 0.12 0.00 0.01 0.01 0.01 -0.05 -0.06 32 1 0.08 0.12 -0.05 0.01 0.02 -0.01 -0.03 -0.07 0.04 33 1 -0.23 -0.23 -0.13 -0.16 -0.21 -0.12 0.05 0.07 0.04 34 1 -0.07 -0.20 0.29 -0.06 -0.18 0.24 0.02 0.06 -0.08 35 1 0.16 0.05 -0.07 0.00 0.00 0.02 0.00 0.00 -0.01 36 1 0.08 -0.16 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 37 1 0.00 0.03 0.00 0.07 -0.38 0.07 -0.01 0.09 -0.02 38 1 -0.01 0.00 -0.03 -0.05 -0.02 0.40 0.01 0.01 -0.09 39 1 -0.06 -0.20 -0.11 -0.05 -0.14 -0.07 0.01 0.01 -0.01 40 1 -0.22 0.06 -0.08 -0.15 0.04 -0.06 0.00 0.00 -0.01 41 1 -0.19 0.09 0.11 0.02 0.00 -0.02 0.00 0.00 0.01 42 1 0.16 0.11 0.27 0.00 -0.03 0.00 0.00 0.01 0.00 43 1 0.21 -0.07 -0.06 0.01 0.02 0.00 -0.01 -0.01 0.00 44 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.17 0.26 0.13 -0.16 -0.21 -0.10 0.26 -0.05 -0.05 49 1 0.09 -0.13 0.18 -0.07 0.10 -0.17 -0.02 0.09 0.34 50 1 -0.04 0.16 -0.17 0.04 -0.12 0.13 -0.24 -0.13 0.12 51 1 -0.07 -0.10 -0.07 0.15 0.14 -0.05 0.17 0.03 -0.36 52 1 -0.08 0.05 -0.04 -0.07 -0.06 0.06 -0.43 0.01 0.02 53 1 0.04 -0.05 0.04 -0.11 0.20 0.02 -0.16 0.35 0.19 118 119 120 A A A Frequencies -- 1525.2610 1527.1671 1531.7091 Red. masses -- 1.0663 1.0766 1.0854 Frc consts -- 1.4616 1.4794 1.5003 IR Inten -- 12.3419 6.1157 18.0541 Dip. str. -- 32.2810 15.9759 47.0226 Rot. str. -- 1.5448 3.4617 -38.9164 E-M angle -- 83.4105 76.2689 129.6800 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.02 -0.02 -0.01 -0.05 0.01 0.00 0.02 2 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 -0.03 0.03 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 6 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 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 0.00 10 1 0.01 0.00 0.00 -0.04 0.00 -0.01 0.02 0.01 0.00 11 6 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 -0.02 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 13 6 0.01 0.00 -0.02 0.01 0.01 -0.01 0.01 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 6 0.03 -0.02 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 16 6 0.00 0.01 -0.01 0.01 -0.01 0.01 0.00 -0.02 0.02 17 6 -0.01 -0.01 0.00 0.01 0.01 0.02 0.03 0.01 0.03 18 6 0.03 0.00 -0.03 0.01 0.00 -0.01 0.00 0.00 -0.01 19 1 0.02 0.03 0.01 0.01 0.03 0.01 0.00 0.04 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 25 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 26 1 0.04 -0.08 -0.13 -0.12 0.24 0.41 0.05 -0.07 -0.14 27 1 -0.12 0.03 -0.09 0.38 -0.10 0.30 -0.13 0.03 -0.10 28 1 0.01 -0.03 0.01 0.03 -0.09 0.03 -0.10 0.36 -0.13 29 1 -0.02 -0.01 0.01 -0.09 -0.03 0.06 0.31 0.11 -0.20 30 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.01 31 1 0.01 -0.04 -0.04 -0.01 0.08 0.09 0.01 0.01 0.02 32 1 -0.03 -0.05 0.02 0.05 0.11 -0.05 0.02 0.02 0.00 33 1 -0.04 -0.06 -0.03 0.04 0.04 0.02 0.14 0.17 0.10 34 1 -0.01 -0.04 0.06 0.00 0.04 -0.05 0.05 0.14 -0.19 35 1 -0.30 -0.11 0.20 -0.07 -0.02 0.05 0.00 0.00 -0.01 36 1 -0.16 0.31 0.07 -0.03 0.07 0.03 0.01 -0.01 0.01 37 1 0.03 -0.11 0.01 -0.02 0.12 -0.02 -0.04 0.23 -0.04 38 1 -0.03 -0.01 0.12 0.00 0.00 -0.12 0.04 0.02 -0.24 39 1 0.04 0.10 0.02 -0.07 -0.19 -0.11 -0.09 -0.30 -0.20 40 1 0.10 -0.01 0.02 -0.19 0.07 -0.09 -0.33 0.11 -0.16 41 1 -0.20 -0.05 0.46 -0.08 -0.03 0.21 -0.04 -0.02 0.12 42 1 0.04 0.39 -0.02 0.03 0.16 0.02 0.02 0.07 0.02 43 1 -0.29 -0.30 -0.02 -0.11 -0.15 -0.02 -0.05 -0.09 -0.01 44 1 0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 1 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 -0.02 0.04 0.03 0.13 -0.12 -0.08 -0.14 0.06 0.04 49 1 0.01 -0.02 -0.03 -0.01 0.05 0.15 0.00 -0.03 -0.16 50 1 0.02 0.04 -0.04 -0.10 -0.13 0.13 0.08 0.09 -0.08 51 1 -0.06 -0.06 0.00 0.14 0.15 0.00 0.01 0.04 0.08 52 1 -0.01 0.03 -0.02 0.01 -0.06 0.06 0.08 -0.03 0.02 53 1 0.04 -0.06 0.02 -0.09 0.15 -0.04 0.00 -0.02 -0.04 121 122 123 A A A Frequencies -- 1543.0528 1725.6390 1744.3382 Red. masses -- 1.0517 10.2211 7.7538 Frc consts -- 1.4754 17.9328 13.9003 IR Inten -- 3.4885 170.0076 11.6776 Dip. str. -- 9.0190 393.0299 26.7073 Rot. str. -- 5.7347 -21.0779 -28.8616 E-M angle -- 76.4682 92.3849 132.3405 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 -0.01 0.05 3 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.02 0.00 4 6 0.01 0.00 0.00 0.17 0.00 0.11 -0.44 0.00 -0.29 5 6 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.05 0.01 0.01 6 6 0.00 0.01 0.00 0.00 -0.01 -0.04 0.00 0.00 -0.01 7 6 0.00 0.00 0.00 0.03 -0.13 0.67 0.01 -0.05 0.19 8 8 0.00 0.00 0.00 -0.03 0.10 -0.45 -0.01 0.03 -0.13 9 6 0.01 0.00 0.00 -0.17 0.00 -0.08 0.46 0.00 0.22 10 1 -0.05 -0.01 -0.01 0.17 0.02 -0.06 -0.44 -0.12 0.16 11 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 0.00 -0.02 12 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.05 -0.04 0.02 0.00 -0.02 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 -0.03 -0.03 -0.02 0.01 -0.01 0.01 -0.01 0.00 0.00 26 1 0.03 -0.05 -0.09 -0.01 -0.01 0.01 0.01 -0.01 0.00 27 1 -0.08 0.03 -0.07 0.00 0.00 0.00 -0.02 0.01 -0.01 28 1 0.02 -0.04 0.03 0.03 0.01 0.07 -0.08 -0.01 -0.19 29 1 -0.04 -0.01 0.03 0.00 0.00 -0.05 0.02 0.01 0.12 30 1 0.00 0.01 0.02 0.02 -0.05 0.01 0.02 -0.03 0.00 31 1 0.01 -0.06 -0.07 0.19 0.03 0.18 0.06 0.01 0.06 32 1 -0.04 -0.07 0.03 -0.20 0.05 -0.09 -0.03 0.01 -0.02 33 1 0.00 -0.02 -0.01 -0.08 0.01 0.00 0.21 -0.02 -0.01 34 1 -0.01 -0.01 0.02 0.08 -0.03 -0.02 -0.18 0.03 0.06 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.01 39 1 0.02 0.06 0.03 0.01 0.01 0.02 0.01 0.01 0.01 40 1 0.06 -0.02 0.02 0.00 -0.01 0.02 0.00 -0.01 0.01 41 1 0.00 0.00 -0.01 -0.02 0.00 0.01 0.00 -0.01 0.00 42 1 0.00 -0.01 0.00 -0.04 0.09 -0.09 -0.01 0.03 -0.03 43 1 0.00 0.01 0.00 -0.10 0.03 0.05 -0.03 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 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 0.12 0.23 0.12 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.08 -0.12 0.13 0.00 -0.01 0.00 0.01 0.01 0.00 50 1 -0.04 0.16 -0.17 0.02 -0.01 0.01 -0.02 0.00 0.00 51 1 0.34 0.46 0.26 0.04 0.02 -0.11 0.01 0.01 -0.03 52 1 0.30 -0.25 0.22 -0.05 0.02 -0.02 -0.01 0.00 -0.01 53 1 -0.19 0.28 -0.22 -0.03 0.06 -0.03 0.00 -0.01 0.06 124 125 126 A A A Frequencies -- 3039.3204 3045.0399 3046.3151 Red. masses -- 1.0413 1.0572 1.0548 Frc consts -- 5.6672 5.7753 5.7672 IR Inten -- 28.3630 10.1944 83.3906 Dip. str. -- 37.2291 13.3560 109.2067 Rot. str. -- 13.4446 6.6774 -50.0884 E-M angle -- 79.6825 62.2505 110.5674 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.03 0.02 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 0.03 0.01 0.00 -0.04 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 0.01 0.03 -0.01 -0.01 0.03 -0.01 -0.01 25 6 0.03 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.01 26 1 -0.01 0.00 0.00 -0.07 0.03 -0.03 0.07 -0.03 0.03 27 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.02 0.02 28 1 0.00 0.00 0.00 -0.03 0.00 0.01 -0.03 0.00 0.01 29 1 -0.01 0.02 0.00 0.07 -0.13 0.03 0.05 -0.09 0.02 30 1 0.05 0.03 0.00 0.47 0.24 0.05 -0.36 -0.19 -0.04 31 1 0.00 0.01 0.00 -0.11 -0.16 0.15 0.15 0.21 -0.19 32 1 0.00 0.01 0.02 0.06 -0.14 -0.31 -0.09 0.20 0.44 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 0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 38 1 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 39 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 41 1 0.00 0.00 0.00 0.02 0.03 0.01 -0.03 -0.03 -0.02 42 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 -0.01 43 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.02 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 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 -0.07 0.14 0.00 0.12 -0.23 0.00 0.11 -0.22 49 1 0.24 0.16 -0.02 -0.38 -0.25 0.04 -0.34 -0.22 0.03 50 1 -0.01 -0.18 -0.18 0.01 0.27 0.28 0.01 0.26 0.27 51 1 0.20 -0.18 0.05 0.06 -0.05 0.02 0.07 -0.06 0.02 52 1 0.03 0.46 0.40 0.01 0.14 0.13 0.01 0.15 0.14 53 1 -0.53 -0.28 0.06 -0.16 -0.08 0.02 -0.17 -0.09 0.02 127 128 129 A A A Frequencies -- 3048.8605 3050.4523 3051.7429 Red. masses -- 1.0546 1.0614 1.0718 Frc consts -- 5.7758 5.8190 5.8811 IR Inten -- 16.9951 35.7627 44.7831 Dip. str. -- 22.2378 46.7707 58.5428 Rot. str. -- 10.6234 11.7125 15.1950 E-M angle -- 76.8285 84.9974 78.2329 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 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 -0.07 0.02 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 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.01 -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 0.00 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 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 -0.02 0.00 0.01 -0.05 0.04 0.00 0.01 0.00 17 6 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.00 18 6 -0.01 -0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.02 -0.01 0.01 0.15 -0.06 0.06 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.04 28 1 0.00 0.00 0.00 0.03 0.00 -0.01 0.18 -0.01 -0.08 29 1 0.00 0.00 0.00 -0.04 0.08 -0.02 -0.43 0.81 -0.16 30 1 -0.05 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 31 1 0.01 0.01 -0.01 0.01 0.01 -0.01 -0.01 -0.01 0.01 32 1 0.00 0.01 0.02 0.00 0.00 0.01 0.01 -0.02 -0.04 33 1 0.00 -0.01 0.02 0.00 -0.04 0.09 0.00 -0.01 0.01 34 1 -0.01 -0.01 -0.01 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 35 1 0.02 -0.09 -0.01 0.02 -0.06 -0.01 0.00 0.01 0.00 36 1 0.01 0.01 -0.01 -0.04 -0.03 0.03 0.00 0.00 0.00 37 1 0.01 -0.01 -0.03 0.07 -0.12 -0.54 -0.01 0.01 0.05 38 1 -0.06 0.25 0.02 -0.18 0.74 0.07 0.02 -0.09 -0.01 39 1 -0.05 0.03 0.00 0.03 -0.02 0.01 0.01 -0.01 0.00 40 1 0.00 -0.38 -0.21 0.00 0.10 0.05 0.00 0.07 0.04 41 1 0.44 0.52 0.26 -0.11 -0.13 -0.06 0.04 0.05 0.02 42 1 -0.23 0.00 0.13 0.05 0.00 -0.03 -0.02 0.00 0.01 43 1 -0.06 0.05 -0.34 0.02 -0.01 0.08 -0.01 0.01 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 46 1 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 0.01 -0.01 0.00 0.02 -0.04 49 1 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.11 -0.07 0.01 50 1 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.08 0.09 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.03 53 1 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.04 -0.02 0.00 130 131 132 A A A Frequencies -- 3054.2764 3056.1207 3071.8611 Red. masses -- 1.0723 1.0723 1.0675 Frc consts -- 5.8934 5.9007 5.9348 IR Inten -- 14.5546 87.9206 7.5604 Dip. str. -- 19.0107 114.7698 9.8186 Rot. str. -- -15.1894 22.4258 -3.3918 E-M angle -- 111.3939 76.8559 95.8659 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.01 0.00 -0.04 -0.02 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 0.01 0.01 0.00 -0.04 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.04 -0.02 16 6 0.00 0.01 0.01 0.00 0.01 0.01 -0.01 0.02 0.03 17 6 -0.01 -0.05 -0.03 0.00 -0.02 -0.01 0.00 0.01 0.01 18 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 19 1 0.00 -0.01 0.03 0.00 -0.01 0.02 0.00 -0.01 0.05 20 16 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 -0.01 0.00 0.01 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.05 -0.02 0.02 -0.16 0.06 -0.07 0.01 0.00 0.00 27 1 -0.03 0.03 0.04 0.06 -0.07 -0.09 0.00 0.00 0.01 28 1 -0.03 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 29 1 0.06 -0.11 0.02 -0.02 0.03 -0.01 0.00 0.00 0.00 30 1 -0.29 -0.15 -0.03 0.52 0.27 0.05 0.00 0.00 0.00 31 1 -0.04 -0.06 0.06 0.12 0.18 -0.16 0.00 0.00 0.00 32 1 0.04 -0.09 -0.20 -0.10 0.24 0.51 0.00 0.00 0.00 33 1 0.00 0.01 -0.02 0.00 0.01 -0.01 0.00 0.02 -0.04 34 1 0.01 0.01 0.01 0.01 0.01 0.01 0.02 0.02 0.02 35 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.17 0.75 0.06 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.33 -0.26 0.19 37 1 0.02 -0.03 -0.17 0.01 -0.02 -0.09 0.04 -0.06 -0.31 38 1 0.03 -0.11 -0.01 0.01 -0.04 0.00 0.03 -0.15 -0.01 39 1 0.09 -0.06 0.01 0.04 -0.03 0.01 -0.02 0.02 0.00 40 1 0.00 0.66 0.37 0.00 0.30 0.17 0.00 -0.13 -0.07 41 1 0.22 0.26 0.12 0.11 0.13 0.06 0.04 0.05 0.03 42 1 -0.11 0.00 0.06 -0.05 0.00 0.03 0.03 0.00 -0.02 43 1 -0.04 0.03 -0.19 -0.02 0.02 -0.10 0.00 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 -0.03 0.05 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.11 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.04 48 1 0.00 0.01 -0.02 0.00 -0.02 0.04 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.04 0.02 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.01 0.00 -0.04 -0.04 0.00 0.00 0.00 51 1 0.01 -0.01 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 52 1 0.00 0.02 0.02 0.00 -0.05 -0.05 0.00 0.00 0.00 53 1 -0.02 -0.01 0.00 0.06 0.03 -0.01 0.00 0.00 0.00 133 134 135 A A A Frequencies -- 3074.5179 3077.7980 3079.2562 Red. masses -- 1.0569 1.0642 1.0599 Frc consts -- 5.8861 5.9394 5.9209 IR Inten -- 22.2886 86.5118 48.2602 Dip. str. -- 28.9210 112.1353 62.5246 Rot. str. -- 27.5866 34.0199 20.5446 E-M angle -- 71.0432 80.6437 76.8134 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 -0.06 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 0.00 -0.02 -0.01 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 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 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 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.01 -0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.03 -0.02 -0.01 0.00 0.00 0.00 0.04 -0.03 -0.03 22 6 -0.04 -0.04 -0.01 0.00 0.00 0.00 0.02 0.03 0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 0.61 -0.25 0.27 0.04 -0.02 0.02 27 1 0.00 0.01 0.01 -0.30 0.33 0.42 -0.02 0.02 0.03 28 1 0.00 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 29 1 0.00 0.00 0.00 0.06 -0.12 0.02 0.01 -0.02 0.00 30 1 0.00 0.00 0.00 0.21 0.11 0.02 0.02 0.01 0.00 31 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.02 0.04 0.08 0.00 0.00 0.01 33 1 0.00 0.01 -0.03 0.00 0.02 -0.04 0.00 -0.03 0.07 34 1 0.03 0.03 0.03 0.03 0.04 0.04 -0.07 -0.08 -0.08 35 1 -0.03 0.13 0.01 0.01 -0.03 0.00 -0.02 0.09 0.01 36 1 -0.02 -0.02 0.01 0.01 0.01 -0.01 0.02 0.01 -0.01 37 1 0.01 -0.01 -0.07 0.00 0.00 -0.02 0.01 -0.01 -0.04 38 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 39 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 40 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 41 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 42 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 44 1 -0.30 0.12 -0.22 0.03 -0.01 0.02 -0.37 0.16 -0.28 45 1 -0.06 0.07 0.38 0.01 -0.01 -0.04 -0.11 0.12 0.62 46 1 0.04 0.11 0.51 0.00 0.00 0.01 -0.04 -0.09 -0.41 47 1 0.39 0.34 -0.36 0.01 0.01 -0.01 -0.22 -0.20 0.21 48 1 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.05 0.03 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3081.7970 3082.4384 3092.3747 Red. masses -- 1.0633 1.0847 1.0951 Frc consts -- 5.9501 6.0724 6.1703 IR Inten -- 13.8183 4.8779 91.9250 Dip. str. -- 17.8879 6.3131 118.5902 Rot. str. -- -22.1130 -5.3824 -21.2981 E-M angle -- 121.0155 166.8776 94.8845 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 0.00 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 0.00 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 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.04 -0.06 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.01 12 6 0.00 0.00 0.01 -0.01 0.02 -0.08 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 16 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.02 -0.05 -0.06 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.03 -0.11 0.07 -0.28 0.93 0.00 0.01 -0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 0.01 0.01 28 1 -0.05 0.00 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 29 1 -0.02 0.04 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 30 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 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 1 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 33 1 0.00 0.18 -0.43 0.00 0.07 -0.16 0.00 0.00 0.01 34 1 0.43 0.49 0.52 0.01 0.01 0.02 0.09 0.11 0.11 35 1 0.02 -0.09 -0.01 0.01 -0.03 0.00 -0.07 0.29 0.02 36 1 0.03 0.03 -0.02 0.01 0.01 0.00 -0.18 -0.13 0.10 37 1 0.02 -0.03 -0.14 0.00 0.00 0.03 -0.08 0.13 0.69 38 1 0.00 0.00 0.00 -0.02 0.06 0.01 -0.12 0.48 0.03 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 -0.03 0.01 40 1 0.00 -0.04 -0.02 0.00 -0.02 -0.01 0.00 0.19 0.10 41 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 0.02 0.03 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 43 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 44 1 -0.04 0.02 -0.03 -0.03 0.01 -0.02 -0.03 0.01 -0.02 45 1 -0.01 0.02 0.08 -0.01 0.01 0.05 0.00 0.00 0.02 46 1 -0.01 -0.02 -0.09 0.00 0.00 -0.02 0.00 0.00 -0.01 47 1 -0.06 -0.05 0.06 -0.01 -0.01 0.01 -0.01 -0.01 0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.01 0.01 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 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 139 140 141 A A A Frequencies -- 3097.0189 3107.4532 3109.8837 Red. masses -- 1.1017 1.1023 1.1022 Frc consts -- 6.2256 6.2710 6.2806 IR Inten -- 23.1810 17.1310 58.3255 Dip. str. -- 29.8604 21.9931 74.8207 Rot. str. -- 8.5740 -39.2674 -4.8589 E-M angle -- 86.6201 120.2800 90.6799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.02 -0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 -0.03 0.07 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.04 0.07 0.03 25 6 0.05 0.07 0.03 0.00 0.00 0.00 0.01 0.02 0.01 26 1 -0.01 0.00 0.00 -0.22 0.09 -0.11 0.01 -0.01 0.01 27 1 0.00 0.00 0.01 -0.15 0.17 0.22 0.01 -0.01 -0.01 28 1 0.00 0.00 0.00 0.08 0.00 -0.04 0.00 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.05 0.02 0.00 -0.01 -0.01 0.00 31 1 0.01 0.02 -0.02 0.35 0.54 -0.46 0.00 0.00 0.00 32 1 0.00 -0.01 -0.01 0.07 -0.19 -0.38 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.01 0.01 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 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 -0.02 0.00 -0.02 0.04 0.01 -0.01 0.06 49 1 0.12 0.08 -0.02 -0.02 -0.01 0.00 -0.55 -0.35 0.06 50 1 0.00 0.12 0.12 0.00 0.00 0.00 0.01 -0.49 -0.52 51 1 0.01 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 52 1 -0.02 -0.50 -0.45 0.00 0.01 0.01 0.00 -0.12 -0.11 53 1 -0.62 -0.31 0.08 0.03 0.01 0.00 -0.15 -0.07 0.02 142 143 144 A A A Frequencies -- 3112.2110 3120.1754 3127.9146 Red. masses -- 1.1033 1.1023 1.1084 Frc consts -- 6.2962 6.3230 6.3895 IR Inten -- 44.2175 37.8099 1.0813 Dip. str. -- 56.6803 48.3430 1.3791 Rot. str. -- 18.9227 -27.4528 -2.6032 E-M angle -- 85.3993 99.0189 100.0693 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.00 0.01 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 0.00 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 0.02 0.01 -0.03 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 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 0.00 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 6 0.00 0.00 0.00 -0.04 -0.07 0.03 0.01 0.02 -0.01 16 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 19 1 0.00 -0.01 0.02 0.00 0.00 0.02 0.00 0.00 -0.01 20 16 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 -0.01 0.00 -0.02 -0.03 0.01 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 0.06 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.46 0.18 -0.22 0.00 0.00 0.00 -0.01 0.00 0.00 27 1 -0.31 0.35 0.47 0.00 0.00 0.00 0.00 0.00 0.01 28 1 0.22 0.00 -0.10 0.02 0.00 -0.01 -0.03 0.00 0.02 29 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.01 0.00 30 1 -0.07 -0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.16 -0.24 0.21 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.04 0.10 0.19 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.01 0.03 0.00 -0.02 0.04 0.00 0.02 -0.04 34 1 0.03 0.03 0.03 0.02 0.03 0.03 -0.01 -0.02 -0.02 35 1 0.00 -0.01 0.00 -0.12 0.45 0.04 0.03 -0.10 -0.01 36 1 -0.01 0.00 0.00 0.61 0.43 -0.34 -0.15 -0.11 0.08 37 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 -0.03 0.10 0.01 0.00 -0.01 0.00 39 1 -0.01 0.01 0.00 0.01 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 -0.01 -0.01 0.00 0.04 0.05 0.02 -0.03 -0.03 -0.01 42 1 0.00 0.00 0.00 0.07 0.00 -0.05 -0.03 0.00 0.02 43 1 0.00 0.00 -0.01 0.01 -0.01 0.06 -0.01 0.01 -0.06 44 1 0.00 0.00 0.00 0.18 -0.08 0.13 0.39 -0.17 0.28 45 1 0.00 0.00 0.00 -0.02 0.02 0.08 -0.07 0.07 0.36 46 1 0.00 0.00 0.00 -0.01 -0.02 -0.07 -0.05 -0.12 -0.49 47 1 0.00 0.00 0.00 0.06 0.05 -0.05 0.32 0.29 -0.28 48 1 0.00 -0.04 0.07 0.00 0.00 0.00 0.00 0.00 0.01 49 1 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.01 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3130.2881 3131.2924 3138.9109 Red. masses -- 1.0969 1.0928 1.0984 Frc consts -- 6.3326 6.3132 6.3762 IR Inten -- 15.9810 39.9094 62.9579 Dip. str. -- 20.3670 50.8462 80.0163 Rot. str. -- -80.5199 79.2141 -6.6665 E-M angle -- 126.5101 62.4989 90.9967 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 -0.05 0.01 0.02 -0.02 0.00 0.01 0.01 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 0.00 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 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.03 -0.08 0.00 0.01 -0.02 0.00 0.01 -0.04 11 6 -0.01 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 -0.02 12 6 0.00 0.00 -0.01 0.00 0.00 -0.01 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.02 0.00 0.02 -0.06 -0.01 -0.06 0.00 0.00 0.00 19 1 0.01 -0.03 0.09 0.01 -0.02 0.06 0.00 -0.01 0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.03 -0.08 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.10 -0.04 0.05 0.03 -0.01 0.01 0.08 -0.03 0.04 27 1 0.07 -0.09 -0.11 0.02 -0.03 -0.03 0.02 -0.02 -0.03 28 1 0.57 0.02 -0.27 0.21 0.01 -0.10 -0.09 0.00 0.04 29 1 0.05 -0.12 0.03 0.02 -0.04 0.01 0.01 -0.02 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.01 -0.22 0.47 0.00 -0.06 0.13 0.00 -0.10 0.22 34 1 0.18 0.21 0.20 0.05 0.06 0.06 0.06 0.07 0.07 35 1 0.00 -0.01 0.00 0.03 -0.11 -0.01 0.00 -0.01 0.00 36 1 -0.01 -0.01 0.01 -0.07 -0.05 0.04 -0.01 0.00 0.00 37 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.01 38 1 0.02 -0.07 -0.01 0.01 -0.03 0.00 0.01 -0.03 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 41 1 -0.09 -0.11 -0.05 0.27 0.33 0.15 0.00 0.00 0.00 42 1 -0.10 0.01 0.06 0.28 -0.02 -0.18 0.00 0.00 0.00 43 1 -0.04 0.05 -0.24 0.12 -0.13 0.72 0.00 0.00 0.01 44 1 0.02 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.02 -0.01 0.01 0.03 0.00 0.00 0.01 46 1 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.00 47 1 0.01 0.01 -0.01 0.03 0.02 -0.02 0.00 0.00 0.00 48 1 0.00 0.06 -0.11 0.00 0.02 -0.04 0.01 -0.40 0.78 49 1 0.03 0.02 0.00 0.01 0.01 0.00 -0.19 -0.12 0.00 50 1 0.00 -0.03 -0.03 0.00 -0.01 -0.01 0.01 0.21 0.19 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 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 0.00 0.00 0.00 -0.01 -0.01 0.00 148 149 150 A A A Frequencies -- 3142.2115 3142.8473 3177.6814 Red. masses -- 1.0940 1.1093 1.0968 Frc consts -- 6.3638 6.4555 6.5254 IR Inten -- 30.3561 15.7596 0.0967 Dip. str. -- 38.5405 20.0046 0.1214 Rot. str. -- 21.1564 -17.2540 -0.2010 E-M angle -- 64.7783 95.8827 95.5007 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.05 0.01 0.02 -0.01 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 0.00 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 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 10 1 -0.01 -0.03 0.11 0.00 0.00 0.02 0.02 0.05 -0.17 11 6 0.01 -0.01 0.06 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.01 0.03 -0.09 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 -0.02 0.01 -0.07 0.00 0.00 0.00 22 6 0.00 0.00 0.01 0.02 0.01 -0.06 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.00 26 1 0.09 -0.03 0.04 0.01 0.00 0.01 0.00 0.00 0.00 27 1 0.05 -0.06 -0.08 0.01 -0.01 -0.01 0.00 0.00 0.00 28 1 0.58 0.02 -0.28 0.08 0.00 -0.04 0.00 0.00 0.00 29 1 0.05 -0.12 0.03 0.01 -0.02 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 -0.01 -0.02 0.01 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.24 -0.54 0.00 0.04 -0.08 0.00 0.01 -0.02 34 1 -0.15 -0.17 -0.17 -0.02 -0.03 -0.03 -0.01 -0.01 -0.01 35 1 -0.01 0.03 0.00 0.01 -0.03 0.00 0.00 0.00 0.00 36 1 0.02 0.01 -0.01 -0.06 -0.04 0.03 0.00 0.00 0.00 37 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.02 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 43 1 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.01 44 1 -0.05 0.02 -0.04 0.40 -0.17 0.28 0.00 0.00 0.00 45 1 0.01 -0.01 -0.07 -0.09 0.10 0.49 0.00 0.00 0.00 46 1 -0.01 -0.02 -0.07 0.05 0.12 0.50 0.00 0.00 0.00 47 1 0.03 0.03 -0.03 -0.26 -0.23 0.22 0.00 0.00 0.00 48 1 0.00 -0.11 0.20 0.00 -0.01 0.02 0.00 -0.01 0.02 49 1 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.05 0.05 0.00 0.01 0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.68 -0.62 0.19 52 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.15 -0.14 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.16 0.09 -0.02 151 152 153 A A A Frequencies -- 3181.2118 3182.9423 3202.3560 Red. masses -- 1.0997 1.0883 1.0850 Frc consts -- 6.5569 6.4963 6.5559 IR Inten -- 18.3678 19.2175 10.8165 Dip. str. -- 23.0341 24.0866 13.4749 Rot. str. -- 0.3821 20.6879 -7.4102 E-M angle -- 89.7251 62.6253 100.0394 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 0.00 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 0.00 0.00 0.00 0.00 8 8 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 0.02 -0.08 0.00 0.00 0.00 10 1 0.00 -0.01 0.04 -0.08 -0.28 0.92 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 0.00 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.05 -0.01 18 6 -0.06 -0.01 0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 28 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 33 1 0.00 0.00 0.00 0.00 -0.05 0.11 0.00 -0.01 0.01 34 1 0.00 0.00 0.00 0.04 0.04 0.04 0.00 0.00 0.00 35 1 0.02 -0.07 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 36 1 -0.01 -0.01 0.01 0.00 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 -0.01 38 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 39 1 -0.02 0.01 0.00 -0.01 0.01 0.00 0.86 -0.45 0.19 40 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.11 -0.07 41 1 0.04 0.05 0.04 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.76 -0.03 -0.44 -0.04 0.00 0.02 0.01 0.00 -0.01 43 1 -0.09 0.08 -0.43 0.00 0.00 0.02 0.00 0.00 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 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 0.01 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 0.02 -0.02 0.01 0.13 -0.11 0.03 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.03 0.02 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 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 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 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 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 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 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 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 -- 3615.64525******************** X 0.99998 -0.00484 -0.00464 Y 0.00510 0.99832 0.05764 Z 0.00435 -0.05766 0.99833 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 0.00708 0.00681 Rotational constants (GHZ): 0.49915 0.14761 0.14190 Zero-point vibrational energy 1228003.8 (Joules/Mol) 293.49996 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 68.74 84.66 108.62 172.10 210.98 (Kelvin) 216.06 235.05 253.24 277.16 290.95 309.86 312.19 343.56 349.75 369.00 396.71 405.28 429.17 448.37 475.51 480.60 493.85 529.33 533.04 554.60 580.78 589.30 624.60 637.87 642.48 679.64 689.74 704.17 737.27 752.20 780.40 812.08 912.10 936.38 961.70 988.15 1000.61 1010.42 1058.89 1095.52 1112.74 1122.27 1163.23 1216.46 1235.53 1239.02 1264.93 1277.30 1294.41 1337.55 1348.51 1362.64 1374.22 1386.24 1389.47 1402.78 1404.19 1427.30 1433.07 1447.18 1467.83 1469.79 1478.14 1512.69 1540.05 1553.13 1570.19 1585.69 1586.98 1633.47 1635.92 1675.19 1677.83 1691.79 1707.23 1716.07 1743.61 1762.24 1764.43 1796.14 1809.67 1817.15 1841.78 1846.89 1852.12 1875.48 1887.11 1891.47 1899.29 1912.43 1924.90 1936.35 1967.36 1982.88 1986.60 1997.70 2000.54 2012.69 2044.69 2051.72 2071.87 2127.97 2138.18 2142.26 2150.61 2155.25 2160.08 2162.10 2167.79 2171.07 2173.40 2184.32 2194.51 2197.25 2203.79 2220.11 2482.81 2509.71 4372.90 4381.13 4382.96 4386.62 4388.91 4390.77 4394.42 4397.07 4419.72 4423.54 4428.26 4430.36 4434.01 4434.94 4449.23 4455.91 4470.93 4474.42 4477.77 4489.23 4500.37 4503.78 4505.23 4516.19 4520.94 4521.85 4571.97 4577.05 4579.54 4607.47 Zero-point correction= 0.467722 (Hartree/Particle) Thermal correction to Energy= 0.489412 Thermal correction to Enthalpy= 0.490356 Thermal correction to Gibbs Free Energy= 0.420440 Sum of electronic and zero-point Energies= -1651.404033 Sum of electronic and thermal Energies= -1651.382343 Sum of electronic and thermal Enthalpies= -1651.381399 Sum of electronic and thermal Free Energies= -1651.451315 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.111 91.426 147.151 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.685 Vibrational 305.333 85.465 69.013 Vibration 1 0.595 1.978 4.907 Vibration 2 0.596 1.974 4.496 Vibration 3 0.599 1.965 4.005 Vibration 4 0.609 1.933 3.107 Vibration 5 0.617 1.906 2.715 Vibration 6 0.618 1.902 2.670 Vibration 7 0.623 1.887 2.510 Vibration 8 0.628 1.872 2.370 Vibration 9 0.635 1.850 2.202 Vibration 10 0.639 1.837 2.113 Vibration 11 0.645 1.818 1.998 Vibration 12 0.646 1.815 1.984 Vibration 13 0.657 1.781 1.812 Vibration 14 0.659 1.774 1.780 Vibration 15 0.666 1.752 1.686 Vibration 16 0.677 1.718 1.560 Vibration 17 0.681 1.708 1.523 Vibration 18 0.691 1.677 1.426 Vibration 19 0.700 1.652 1.354 Vibration 20 0.713 1.615 1.258 Vibration 21 0.716 1.608 1.240 Vibration 22 0.722 1.589 1.197 Vibration 23 0.741 1.538 1.089 Vibration 24 0.742 1.533 1.078 Vibration 25 0.754 1.501 1.018 Vibration 26 0.769 1.462 0.949 Vibration 27 0.774 1.449 0.928 Vibration 28 0.795 1.396 0.845 Vibration 29 0.803 1.376 0.816 Vibration 30 0.806 1.369 0.806 Vibration 31 0.829 1.311 0.731 Vibration 32 0.836 1.296 0.712 Vibration 33 0.845 1.273 0.685 Vibration 34 0.868 1.222 0.628 Vibration 35 0.878 1.199 0.603 Vibration 36 0.898 1.156 0.560 Vibration 37 0.920 1.108 0.515 Q Log10(Q) Ln(Q) Total Bot 0.408765-193 -193.388527 -445.293539 Total V=0 0.559993D+22 21.748183 50.077041 Vib (Bot) 0.186980-208 -208.728205 -480.614453 Vib (Bot) 1 0.432799D+01 0.636286 1.465102 Vib (Bot) 2 0.350977D+01 0.545278 1.255550 Vib (Bot) 3 0.272967D+01 0.436110 1.004180 Vib (Bot) 4 0.170863D+01 0.232649 0.535695 Vib (Bot) 5 0.138408D+01 0.141161 0.325034 Vib (Bot) 6 0.135022D+01 0.130404 0.300267 Vib (Bot) 7 0.123619D+01 0.092085 0.212033 Vib (Bot) 8 0.114268D+01 0.057924 0.133375 Vib (Bot) 9 0.103797D+01 0.016185 0.037268 Vib (Bot) 10 0.985199D+00 -0.006476 -0.014912 Vib (Bot) 11 0.920239D+00 -0.036099 -0.083121 Vib (Bot) 12 0.912755D+00 -0.039646 -0.091288 Vib (Bot) 13 0.821613D+00 -0.085333 -0.196486 Vib (Bot) 14 0.805494D+00 -0.093938 -0.216300 Vib (Bot) 15 0.758640D+00 -0.119964 -0.276228 Vib (Bot) 16 0.698856D+00 -0.155613 -0.358311 Vib (Bot) 17 0.681943D+00 -0.166252 -0.382809 Vib (Bot) 18 0.638174D+00 -0.195061 -0.449144 Vib (Bot) 19 0.606209D+00 -0.217378 -0.500530 Vib (Bot) 20 0.565175D+00 -0.247817 -0.570621 Vib (Bot) 21 0.557965D+00 -0.253393 -0.583459 Vib (Bot) 22 0.539866D+00 -0.267714 -0.616435 Vib (Bot) 23 0.495560D+00 -0.304904 -0.702066 Vib (Bot) 24 0.491248D+00 -0.308699 -0.710806 Vib (Bot) 25 0.467251D+00 -0.330450 -0.760889 Vib (Bot) 26 0.440361D+00 -0.356192 -0.820161 Vib (Bot) 27 0.432094D+00 -0.364422 -0.839113 Vib (Bot) 28 0.400065D+00 -0.397870 -0.916129 Vib (Bot) 29 0.388888D+00 -0.410175 -0.944464 Vib (Bot) 30 0.385103D+00 -0.414423 -0.954243 Vib (Bot) 31 0.356366D+00 -0.448104 -1.031798 Vib (Bot) 32 0.349053D+00 -0.457109 -1.052532 Vib (Bot) 33 0.338950D+00 -0.469864 -1.081901 Vib (Bot) 34 0.317181D+00 -0.498692 -1.148282 Vib (Bot) 35 0.307947D+00 -0.511524 -1.177827 Vib (Bot) 36 0.291431D+00 -0.535464 -1.232951 Vib (Bot) 37 0.274178D+00 -0.561967 -1.293976 Vib (V=0) 0.256156D+07 6.408504 14.756126 Vib (V=0) 1 0.485677D+01 0.686348 1.580374 Vib (V=0) 2 0.404520D+01 0.606940 1.397532 Vib (V=0) 3 0.327508D+01 0.515223 1.186344 Vib (V=0) 4 0.228029D+01 0.357990 0.824303 Vib (V=0) 5 0.197162D+01 0.294824 0.678857 Vib (V=0) 6 0.193982D+01 0.287762 0.662597 Vib (V=0) 7 0.183348D+01 0.263276 0.606215 Vib (V=0) 8 0.174728D+01 0.242363 0.558062 Vib (V=0) 9 0.165212D+01 0.218042 0.502060 Vib (V=0) 10 0.160482D+01 0.205425 0.473009 Vib (V=0) 11 0.154730D+01 0.189575 0.436513 Vib (V=0) 12 0.154073D+01 0.187727 0.432257 Vib (V=0) 13 0.146179D+01 0.164886 0.379665 Vib (V=0) 14 0.144806D+01 0.160787 0.370226 Vib (V=0) 15 0.140859D+01 0.148784 0.342589 Vib (V=0) 16 0.135930D+01 0.133316 0.306971 Vib (V=0) 17 0.134560D+01 0.128917 0.296843 Vib (V=0) 18 0.131072D+01 0.117510 0.270576 Vib (V=0) 19 0.128581D+01 0.109175 0.251385 Vib (V=0) 20 0.125460D+01 0.098506 0.226817 Vib (V=0) 21 0.124922D+01 0.096638 0.222516 Vib (V=0) 22 0.123584D+01 0.091961 0.211748 Vib (V=0) 23 0.120397D+01 0.080617 0.185628 Vib (V=0) 24 0.120095D+01 0.079523 0.183109 Vib (V=0) 25 0.118434D+01 0.073477 0.169187 Vib (V=0) 26 0.116627D+01 0.066800 0.153812 Vib (V=0) 27 0.116084D+01 0.064771 0.149141 Vib (V=0) 28 0.114035D+01 0.057039 0.131338 Vib (V=0) 29 0.113343D+01 0.054395 0.125249 Vib (V=0) 30 0.113111D+01 0.053506 0.123203 Vib (V=0) 31 0.111400D+01 0.046885 0.107958 Vib (V=0) 32 0.110979D+01 0.045239 0.104166 Vib (V=0) 33 0.110406D+01 0.042992 0.098993 Vib (V=0) 34 0.109212D+01 0.038270 0.088119 Vib (V=0) 35 0.108722D+01 0.036319 0.083627 Vib (V=0) 36 0.107873D+01 0.032914 0.075787 Vib (V=0) 37 0.107024D+01 0.029481 0.067883 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.848785D+07 6.928798 15.954146 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000009524 -0.000006212 -0.000002024 2 6 -0.000002750 -0.000006735 0.000010496 3 6 0.000007538 -0.000014273 0.000007462 4 6 0.000002086 0.000008590 0.000000450 5 6 -0.000009311 0.000013493 0.000013129 6 6 -0.000005180 0.000015173 -0.000022564 7 6 0.000043822 -0.000005244 -0.000014913 8 8 0.000015407 -0.000038530 -0.000027839 9 6 -0.000000580 0.000000969 -0.000017556 10 1 0.000006471 -0.000002309 0.000017824 11 6 -0.000010797 0.000009164 0.000009358 12 6 0.000018297 0.000029981 0.000012786 13 6 0.000009451 0.000001451 -0.000013306 14 6 -0.000011452 -0.000034601 -0.000008750 15 6 -0.000013158 -0.000005526 -0.000000154 16 6 -0.000000420 0.000007810 -0.000020068 17 6 -0.000006708 0.000009936 0.000003595 18 6 -0.000026502 0.000007302 0.000006955 19 1 -0.000001352 -0.000009610 0.000000688 20 16 -0.000009846 0.000011516 0.000009729 21 6 0.000026353 0.000005017 -0.000014816 22 6 -0.000002708 0.000005659 0.000009587 23 16 0.000006953 -0.000008356 0.000005691 24 6 0.000004755 -0.000005320 0.000002739 25 6 0.000005459 -0.000004036 -0.000006081 26 1 -0.000005199 0.000002031 0.000005782 27 1 -0.000001766 -0.000009586 -0.000000574 28 1 -0.000001044 -0.000009469 -0.000006651 29 1 -0.000001440 -0.000004209 0.000009273 30 1 -0.000003037 0.000008084 0.000000980 31 1 -0.000001973 0.000011941 -0.000010468 32 1 -0.000008270 0.000003394 -0.000008735 33 1 0.000000488 -0.000002776 0.000013661 34 1 0.000004632 -0.000006241 0.000001024 35 1 0.000001523 0.000001005 -0.000005313 36 1 -0.000000105 0.000007764 0.000003131 37 1 -0.000007499 0.000005947 0.000003117 38 1 0.000005628 0.000003171 -0.000000124 39 1 -0.000012117 0.000000107 0.000003360 40 1 -0.000004955 -0.000004184 -0.000003644 41 1 -0.000008114 0.000005097 -0.000012390 42 1 -0.000001863 -0.000004092 -0.000004556 43 1 0.000004453 0.000000511 0.000007589 44 1 0.000000968 0.000002165 -0.000001247 45 1 -0.000011584 -0.000002989 0.000008143 46 1 0.000000375 -0.000000881 0.000004013 47 1 -0.000008678 -0.000000719 -0.000000214 48 1 0.000001748 -0.000003143 0.000007027 49 1 0.000001347 0.000000272 0.000001486 50 1 0.000001872 -0.000002173 0.000007997 51 1 -0.000006449 0.000006072 0.000005183 52 1 0.000002821 0.000001890 0.000007775 53 1 0.000002887 0.000005701 0.000001958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043822 RMS 0.000010232 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061043 RMS 0.000008885 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 --- 0.00122 0.00197 0.00233 0.00353 0.00404 Eigenvalues --- 0.00501 0.00577 0.00699 0.00870 0.01128 Eigenvalues --- 0.01194 0.01584 0.01705 0.01935 0.01945 Eigenvalues --- 0.02134 0.02711 0.02915 0.03200 0.03413 Eigenvalues --- 0.03517 0.03669 0.03843 0.03857 0.03913 Eigenvalues --- 0.03929 0.04024 0.04055 0.04086 0.04189 Eigenvalues --- 0.04225 0.04307 0.04359 0.04434 0.04500 Eigenvalues --- 0.04526 0.04614 0.04645 0.04709 0.04745 Eigenvalues --- 0.04798 0.04852 0.04989 0.05025 0.05159 Eigenvalues --- 0.05253 0.05795 0.06001 0.06116 0.06179 Eigenvalues --- 0.06307 0.06510 0.06669 0.06879 0.07059 Eigenvalues --- 0.07163 0.07322 0.07395 0.07556 0.07643 Eigenvalues --- 0.07927 0.08201 0.08305 0.08572 0.08833 Eigenvalues --- 0.08931 0.08995 0.09148 0.09448 0.09850 Eigenvalues --- 0.10170 0.10353 0.10395 0.10559 0.11243 Eigenvalues --- 0.11360 0.11991 0.12009 0.12523 0.12864 Eigenvalues --- 0.13178 0.14256 0.15005 0.15161 0.15293 Eigenvalues --- 0.15415 0.15718 0.15885 0.16536 0.17071 Eigenvalues --- 0.17283 0.17491 0.17611 0.17963 0.18218 Eigenvalues --- 0.19115 0.20097 0.20190 0.20821 0.21444 Eigenvalues --- 0.21797 0.21998 0.22800 0.23204 0.23681 Eigenvalues --- 0.24308 0.24976 0.25713 0.26032 0.26176 Eigenvalues --- 0.26755 0.26987 0.27351 0.28065 0.28858 Eigenvalues --- 0.29318 0.30403 0.30968 0.31914 0.32910 Eigenvalues --- 0.33023 0.33067 0.33098 0.33247 0.33334 Eigenvalues --- 0.33454 0.33508 0.33580 0.33635 0.33751 Eigenvalues --- 0.33798 0.33821 0.33833 0.33911 0.34021 Eigenvalues --- 0.34092 0.34114 0.34316 0.34374 0.34410 Eigenvalues --- 0.34478 0.34565 0.34672 0.34918 0.35023 Eigenvalues --- 0.35212 0.35487 0.36085 0.36462 0.38204 Eigenvalues --- 0.43651 0.59972 0.79443 Angle between quadratic step and forces= 72.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021430 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94650 0.00000 0.00000 0.00001 0.00001 2.94650 R2 2.93143 -0.00001 0.00000 0.00001 0.00001 2.93144 R3 2.06532 0.00000 0.00000 0.00001 0.00001 2.06533 R4 2.06503 0.00000 0.00000 -0.00001 -0.00001 2.06503 R5 2.86981 -0.00001 0.00000 -0.00004 -0.00004 2.86977 R6 2.06006 0.00001 0.00000 0.00003 0.00003 2.06009 R7 2.07093 0.00000 0.00000 -0.00001 -0.00001 2.07092 R8 2.97261 0.00001 0.00000 0.00001 0.00001 2.97262 R9 2.96910 -0.00001 0.00000 -0.00004 -0.00004 2.96906 R10 2.07175 0.00001 0.00000 0.00002 0.00002 2.07177 R11 2.88862 0.00001 0.00000 0.00000 0.00000 2.88862 R12 2.53127 -0.00001 0.00000 -0.00001 -0.00001 2.53127 R13 2.92764 -0.00001 0.00000 -0.00003 -0.00003 2.92762 R14 2.89858 0.00000 0.00000 -0.00003 -0.00003 2.89855 R15 2.92585 0.00002 0.00000 0.00006 0.00006 2.92591 R16 2.06590 0.00000 0.00000 -0.00001 -0.00001 2.06589 R17 2.07180 0.00000 0.00000 -0.00001 -0.00001 2.07179 R18 2.31692 -0.00001 0.00000 -0.00001 -0.00001 2.31691 R19 2.95017 -0.00006 0.00000 -0.00010 -0.00010 2.95007 R20 2.05310 0.00001 0.00000 0.00004 0.00004 2.05314 R21 2.83165 0.00000 0.00000 -0.00003 -0.00003 2.83162 R22 2.96902 0.00000 0.00000 -0.00001 -0.00001 2.96901 R23 2.06165 -0.00001 0.00000 -0.00002 -0.00002 2.06163 R24 2.06486 0.00000 0.00000 0.00001 0.00001 2.06486 R25 2.97873 -0.00001 0.00000 -0.00006 -0.00006 2.97868 R26 2.98633 0.00001 0.00000 0.00009 0.00009 2.98642 R27 2.06692 0.00000 0.00000 0.00001 0.00001 2.06693 R28 2.93070 -0.00001 0.00000 -0.00009 -0.00009 2.93060 R29 2.94880 -0.00003 0.00000 -0.00009 -0.00009 2.94870 R30 2.94735 0.00002 0.00000 0.00005 0.00005 2.94740 R31 3.52063 -0.00001 0.00000 -0.00006 -0.00006 3.52057 R32 3.59506 -0.00001 0.00000 -0.00009 -0.00009 3.59496 R33 2.88986 0.00001 0.00000 0.00004 0.00004 2.88990 R34 2.06632 0.00000 0.00000 0.00001 0.00001 2.06633 R35 2.06256 -0.00001 0.00000 -0.00002 -0.00002 2.06254 R36 2.91825 -0.00001 0.00000 0.00000 0.00000 2.91825 R37 2.06909 0.00000 0.00000 -0.00001 -0.00001 2.06908 R38 2.07057 -0.00001 0.00000 -0.00002 -0.00002 2.07055 R39 2.05106 0.00001 0.00000 0.00000 0.00000 2.05106 R40 2.07066 0.00000 0.00000 -0.00001 -0.00001 2.07065 R41 2.07095 0.00000 0.00000 -0.00001 -0.00001 2.07094 R42 2.05673 0.00000 0.00000 0.00000 0.00000 2.05673 R43 2.06237 0.00001 0.00000 0.00002 0.00002 2.06239 R44 3.45272 0.00000 0.00000 0.00001 0.00001 3.45273 R45 2.88686 0.00001 0.00000 0.00004 0.00004 2.88690 R46 2.06595 0.00000 0.00000 -0.00001 -0.00001 2.06594 R47 2.06507 -0.00001 0.00000 -0.00004 -0.00004 2.06502 R48 3.49023 -0.00001 0.00000 -0.00002 -0.00002 3.49021 R49 2.06373 0.00000 0.00000 0.00000 0.00000 2.06374 R50 2.06614 0.00000 0.00000 0.00001 0.00001 2.06615 R51 2.06247 0.00000 0.00000 -0.00001 -0.00001 2.06246 R52 2.07008 0.00000 0.00000 0.00000 0.00000 2.07008 R53 2.06877 0.00000 0.00000 0.00000 0.00000 2.06877 R54 2.05556 -0.00001 0.00000 -0.00001 -0.00001 2.05555 R55 2.07075 0.00000 0.00000 0.00001 0.00001 2.07076 R56 2.07048 0.00000 0.00000 0.00001 0.00001 2.07049 A1 1.82678 0.00000 0.00000 0.00000 0.00000 1.82678 A2 1.93802 0.00000 0.00000 0.00002 0.00002 1.93804 A3 1.96946 0.00000 0.00000 -0.00005 -0.00005 1.96941 A4 1.92087 0.00000 0.00000 -0.00001 -0.00001 1.92086 A5 1.95531 0.00000 0.00000 -0.00003 -0.00003 1.95528 A6 1.85498 0.00000 0.00000 0.00006 0.00006 1.85504 A7 1.79779 0.00000 0.00000 -0.00002 -0.00002 1.79777 A8 1.97447 0.00000 0.00000 0.00001 0.00001 1.97449 A9 1.93676 0.00000 0.00000 0.00000 0.00000 1.93676 A10 1.97800 0.00000 0.00000 0.00004 0.00004 1.97804 A11 1.92762 0.00000 0.00000 -0.00003 -0.00003 1.92759 A12 1.85125 0.00000 0.00000 0.00000 0.00000 1.85125 A13 1.78943 0.00000 0.00000 0.00001 0.00001 1.78944 A14 1.98107 -0.00003 0.00000 -0.00013 -0.00013 1.98094 A15 1.92687 0.00001 0.00000 -0.00002 -0.00002 1.92685 A16 2.00039 0.00003 0.00000 0.00017 0.00017 2.00055 A17 1.92763 -0.00001 0.00000 -0.00005 -0.00005 1.92758 A18 1.84036 0.00000 0.00000 0.00002 0.00002 1.84038 A19 1.85650 0.00001 0.00000 0.00001 0.00001 1.85651 A20 2.20332 -0.00002 0.00000 -0.00006 -0.00006 2.20326 A21 2.16556 0.00001 0.00000 0.00003 0.00003 2.16559 A22 1.66503 -0.00001 0.00000 -0.00003 -0.00003 1.66500 A23 1.92777 0.00000 0.00000 -0.00002 -0.00002 1.92775 A24 1.99911 0.00001 0.00000 0.00005 0.00005 1.99916 A25 1.96423 0.00001 0.00000 0.00001 0.00001 1.96424 A26 2.04152 0.00001 0.00000 0.00001 0.00001 2.04153 A27 1.86296 -0.00001 0.00000 -0.00002 -0.00002 1.86294 A28 2.14025 0.00000 0.00000 0.00006 0.00006 2.14031 A29 1.87493 0.00000 0.00000 -0.00004 -0.00004 1.87489 A30 1.87600 -0.00001 0.00000 -0.00011 -0.00011 1.87589 A31 1.79538 0.00001 0.00000 0.00008 0.00008 1.79546 A32 1.89296 0.00000 0.00000 0.00000 0.00000 1.89296 A33 1.86782 0.00000 0.00000 0.00001 0.00001 1.86783 A34 2.06184 0.00006 0.00000 0.00013 0.00013 2.06196 A35 2.16529 -0.00001 0.00000 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1.91576 A92 1.94204 0.00000 0.00000 0.00001 0.00001 1.94204 A93 1.94498 0.00000 0.00000 -0.00002 -0.00002 1.94496 A94 1.89450 0.00000 0.00000 0.00004 0.00004 1.89454 A95 1.92039 0.00000 0.00000 -0.00002 -0.00002 1.92038 A96 1.92884 0.00000 0.00000 0.00000 0.00000 1.92884 A97 1.93707 0.00001 0.00000 0.00007 0.00007 1.93714 A98 1.88337 0.00000 0.00000 0.00001 0.00001 1.88338 A99 1.89055 -0.00001 0.00000 -0.00006 -0.00006 1.89049 A100 1.90236 0.00000 0.00000 -0.00001 -0.00001 1.90235 A101 1.71563 0.00000 0.00000 -0.00002 -0.00002 1.71560 A102 1.99152 0.00000 0.00000 -0.00001 -0.00001 1.99151 A103 1.92064 0.00000 0.00000 0.00001 0.00001 1.92065 A104 1.91239 0.00000 0.00000 0.00000 0.00000 1.91239 A105 1.87862 0.00000 0.00000 -0.00002 -0.00002 1.87861 A106 1.87508 0.00000 0.00000 0.00001 0.00001 1.87510 A107 1.88201 0.00000 0.00000 0.00000 0.00000 1.88201 A108 1.97937 0.00001 0.00000 0.00004 0.00004 1.97941 A109 1.92267 0.00000 0.00000 0.00001 0.00001 1.92268 A110 1.90857 -0.00001 0.00000 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-0.00007 -0.89783 D90 -3.11205 0.00000 0.00000 -0.00008 -0.00008 -3.11212 D91 1.12459 0.00000 0.00000 0.00006 0.00006 1.12464 D92 1.27294 -0.00001 0.00000 -0.00009 -0.00009 1.27284 D93 -0.94135 0.00000 0.00000 -0.00010 -0.00010 -0.94145 D94 -2.98790 0.00000 0.00000 0.00003 0.00003 -2.98787 D95 -2.99208 -0.00001 0.00000 -0.00016 -0.00016 -2.99224 D96 1.07682 0.00000 0.00000 -0.00017 -0.00017 1.07665 D97 -0.96973 0.00000 0.00000 -0.00003 -0.00003 -0.96976 D98 1.07866 0.00000 0.00000 0.00001 0.00001 1.07867 D99 -1.16640 0.00000 0.00000 0.00010 0.00010 -1.16630 D100 2.99800 -0.00001 0.00000 -0.00012 -0.00012 2.99788 D101 -2.97971 0.00000 0.00000 0.00002 0.00002 -2.97970 D102 1.05842 0.00001 0.00000 0.00010 0.00010 1.05852 D103 -1.06037 -0.00001 0.00000 -0.00012 -0.00012 -1.06049 D104 -0.94095 0.00000 0.00000 -0.00004 -0.00004 -0.94099 D105 3.09718 0.00000 0.00000 0.00004 0.00004 3.09722 D106 0.97839 -0.00001 0.00000 -0.00018 -0.00018 0.97821 D107 1.69150 0.00000 0.00000 0.00022 0.00022 1.69172 D108 -2.44037 0.00000 0.00000 0.00014 0.00014 -2.44023 D109 -0.43672 0.00000 0.00000 0.00012 0.00012 -0.43660 D110 -0.54461 0.00000 0.00000 0.00015 0.00015 -0.54446 D111 1.60670 0.00000 0.00000 0.00007 0.00007 1.60677 D112 -2.67283 0.00000 0.00000 0.00005 0.00005 -2.67278 D113 -2.56542 0.00000 0.00000 0.00011 0.00011 -2.56531 D114 -0.41411 0.00000 0.00000 0.00003 0.00003 -0.41408 D115 1.58954 0.00000 0.00000 0.00001 0.00001 1.58955 D116 -2.66761 -0.00001 0.00000 -0.00037 -0.00037 -2.66798 D117 -0.52549 0.00000 0.00000 -0.00046 -0.00046 -0.52595 D118 1.49517 0.00000 0.00000 -0.00042 -0.00042 1.49476 D119 -0.48261 -0.00001 0.00000 -0.00039 -0.00039 -0.48300 D120 1.65951 0.00000 0.00000 -0.00048 -0.00048 1.65903 D121 -2.60301 0.00000 0.00000 -0.00045 -0.00045 -2.60345 D122 1.65866 0.00000 0.00000 -0.00029 -0.00029 1.65838 D123 -2.48240 0.00000 0.00000 -0.00038 -0.00038 -2.48278 D124 -0.46174 0.00000 0.00000 -0.00034 -0.00034 -0.46208 D125 -0.95980 0.00000 0.00000 -0.00056 -0.00056 -0.96035 D126 -3.03720 0.00000 0.00000 -0.00056 -0.00056 -3.03775 D127 1.11670 0.00000 0.00000 -0.00058 -0.00058 1.11612 D128 -2.97542 0.00000 0.00000 -0.00050 -0.00050 -2.97592 D129 1.23037 0.00000 0.00000 -0.00050 -0.00050 1.22986 D130 -0.89892 0.00000 0.00000 -0.00052 -0.00052 -0.89945 D131 1.16492 -0.00001 0.00000 -0.00065 -0.00065 1.16427 D132 -0.91248 -0.00001 0.00000 -0.00065 -0.00065 -0.91313 D133 -3.04177 -0.00001 0.00000 -0.00067 -0.00067 -3.04244 D134 -0.48563 0.00000 0.00000 -0.00008 -0.00008 -0.48571 D135 1.62638 -0.00001 0.00000 -0.00006 -0.00006 1.62632 D136 -2.62718 -0.00001 0.00000 -0.00009 -0.00009 -2.62728 D137 -2.62431 0.00001 0.00000 0.00010 0.00010 -2.62421 D138 -0.51230 0.00001 0.00000 0.00012 0.00012 -0.51218 D139 1.51732 0.00001 0.00000 0.00008 0.00008 1.51741 D140 1.67499 0.00000 0.00000 0.00006 0.00006 1.67505 D141 -2.49618 0.00000 0.00000 0.00008 0.00008 -2.49610 D142 -0.46656 0.00000 0.00000 0.00004 0.00004 -0.46652 D143 2.79656 0.00001 0.00000 0.00019 0.00019 2.79674 D144 -1.31659 0.00000 0.00000 0.00006 0.00006 -1.31653 D145 0.71174 0.00001 0.00000 0.00013 0.00013 0.71187 D146 -2.43926 0.00000 0.00000 0.00006 0.00006 -2.43919 D147 1.67466 0.00001 0.00000 0.00001 0.00001 1.67467 D148 -0.38162 0.00000 0.00000 -0.00004 -0.00004 -0.38166 D149 1.08487 0.00000 0.00000 -0.00024 -0.00024 1.08464 D150 -3.07382 -0.00001 0.00000 -0.00024 -0.00024 -3.07406 D151 -1.06107 0.00000 0.00000 -0.00021 -0.00021 -1.06127 D152 -1.03291 0.00000 0.00000 -0.00027 -0.00027 -1.03317 D153 1.09158 0.00000 0.00000 -0.00027 -0.00027 1.09132 D154 3.10434 0.00000 0.00000 -0.00024 -0.00024 3.10410 D155 -3.06408 0.00000 0.00000 -0.00016 -0.00016 -3.06424 D156 -0.93959 0.00000 0.00000 -0.00016 -0.00016 -0.93975 D157 1.07317 0.00001 0.00000 -0.00014 -0.00014 1.07304 D158 -0.55791 0.00001 0.00000 0.00047 0.00047 -0.55744 D159 -2.72221 0.00000 0.00000 0.00060 0.00060 -2.72161 D160 1.55406 0.00000 0.00000 0.00050 0.00050 1.55455 D161 -2.68092 0.00000 0.00000 0.00043 0.00043 -2.68049 D162 1.43797 0.00000 0.00000 0.00056 0.00056 1.43853 D163 -0.56895 0.00000 0.00000 0.00046 0.00046 -0.56849 D164 1.57261 0.00000 0.00000 0.00048 0.00048 1.57309 D165 -0.59169 0.00000 0.00000 0.00061 0.00061 -0.59108 D166 -2.59861 0.00000 0.00000 0.00051 0.00051 -2.59810 D167 -0.89018 0.00000 0.00000 -0.00015 -0.00015 -0.89033 D168 -2.98984 0.00000 0.00000 -0.00013 -0.00013 -2.98997 D169 1.23140 -0.00001 0.00000 -0.00022 -0.00022 1.23118 D170 0.70561 0.00000 0.00000 0.00015 0.00015 0.70575 D171 -1.37256 0.00000 0.00000 0.00014 0.00014 -1.37242 D172 2.79791 0.00000 0.00000 0.00010 0.00010 2.79801 D173 2.76834 0.00000 0.00000 0.00014 0.00014 2.76848 D174 0.69017 0.00000 0.00000 0.00013 0.00013 0.69030 D175 -1.42255 0.00000 0.00000 0.00009 0.00009 -1.42245 D176 -1.39770 0.00000 0.00000 0.00019 0.00019 -1.39751 D177 2.80732 0.00000 0.00000 0.00018 0.00018 2.80750 D178 0.69460 0.00000 0.00000 0.00014 0.00014 0.69474 D179 -0.18203 0.00000 0.00000 -0.00008 -0.00008 -0.18211 D180 1.92374 0.00000 0.00000 -0.00008 -0.00008 1.92366 D181 -2.30233 0.00000 0.00000 -0.00011 -0.00011 -2.30245 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.001244 0.001800 YES RMS Displacement 0.000214 0.001200 YES Predicted change in Energy=-7.712770D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5592 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5512 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0929 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5186 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0901 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0959 -DE/DX = 0.0 ! ! R8 R(3,5) 1.573 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5712 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0963 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5286 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3395 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5492 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5339 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5483 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0932 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0964 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2261 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5612 -DE/DX = -0.0001 ! ! R20 R(9,10) 1.0865 -DE/DX = 0.0 ! ! R21 R(9,11) 1.4984 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5711 -DE/DX = 0.0 ! ! R23 R(11,33) 1.091 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0927 -DE/DX = 0.0 ! ! R25 R(12,13) 1.5763 -DE/DX = 0.0 ! ! R26 R(12,14) 1.5803 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0938 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5509 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5604 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5597 -DE/DX = 0.0 ! ! R31 R(14,20) 1.863 -DE/DX = 0.0 ! ! R32 R(14,23) 1.9024 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5293 -DE/DX = 0.0 ! ! R34 R(15,35) 1.0934 -DE/DX = 0.0 ! ! R35 R(15,36) 1.0915 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5443 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0949 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0957 -DE/DX = 0.0 ! ! R39 R(17,39) 1.0854 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0957 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0959 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0884 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0914 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8271 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5277 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0933 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0928 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8469 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0921 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0934 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0914 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0954 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0947 -DE/DX = 0.0 ! ! R54 R(25,51) 1.0878 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0958 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0957 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.6667 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.0403 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.8416 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.0579 -DE/DX = 0.0 ! ! A5 A(3,1,27) 112.031 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.2824 -DE/DX = 0.0 ! ! A7 A(1,2,4) 103.0057 -DE/DX = 0.0 ! ! A8 A(1,2,28) 113.129 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.9684 -DE/DX = 0.0 ! ! A10 A(4,2,28) 113.331 -DE/DX = 0.0 ! ! A11 A(4,2,29) 110.4444 -DE/DX = 0.0 ! ! A12 A(28,2,29) 106.0688 -DE/DX = 0.0 ! ! A13 A(1,3,5) 102.527 -DE/DX = 0.0 ! ! A14 A(1,3,6) 113.5071 -DE/DX = 0.0 ! ! A15 A(1,3,30) 110.4015 -DE/DX = 0.0 ! ! A16 A(5,3,6) 114.6137 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.4451 -DE/DX = 0.0 ! ! A18 A(6,3,30) 105.4449 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.3696 -DE/DX = 0.0 ! ! A20 A(2,4,9) 126.241 -DE/DX = 0.0 ! ! A21 A(5,4,9) 124.0776 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.3994 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.453 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.5404 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.5423 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.9707 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.7399 -DE/DX = 0.0 ! ! A28 A(3,6,7) 122.6274 -DE/DX = 0.0 ! ! A29 A(3,6,31) 107.4256 -DE/DX = 0.0 ! ! A30 A(3,6,32) 107.4866 -DE/DX = 0.0 ! ! A31 A(7,6,31) 102.8676 -DE/DX = 0.0 ! ! A32 A(7,6,32) 108.4587 -DE/DX = 0.0 ! ! A33 A(31,6,32) 107.0181 -DE/DX = 0.0 ! ! A34 A(6,7,8) 118.1345 -DE/DX = 0.0001 ! ! A35 A(6,7,13) 124.062 -DE/DX = 0.0 ! ! A36 A(8,7,13) 116.4545 -DE/DX = -0.0001 ! ! A37 A(4,9,10) 118.2523 -DE/DX = 0.0 ! ! A38 A(4,9,11) 126.3674 -DE/DX = 0.0 ! ! A39 A(10,9,11) 114.804 -DE/DX = 0.0 ! ! A40 A(9,11,12) 111.9551 -DE/DX = 0.0 ! ! A41 A(9,11,33) 111.0046 -DE/DX = 0.0 ! ! A42 A(9,11,34) 109.6482 -DE/DX = 0.0 ! ! A43 A(12,11,33) 110.616 -DE/DX = 0.0 ! ! A44 A(12,11,34) 106.7509 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.6327 -DE/DX = 0.0 ! ! A46 A(11,12,13) 113.4127 -DE/DX = 0.0 ! ! A47 A(11,12,14) 112.2192 -DE/DX = 0.0 ! ! A48 A(11,12,19) 105.8148 -DE/DX = 0.0 ! ! A49 A(13,12,14) 111.0663 -DE/DX = 0.0 ! ! A50 A(13,12,19) 106.0805 -DE/DX = 0.0 ! ! A51 A(14,12,19) 107.7517 -DE/DX = 0.0 ! ! A52 A(7,13,12) 109.2162 -DE/DX = 0.0 ! ! A53 A(7,13,17) 115.4956 -DE/DX = 0.0 ! ! A54 A(7,13,18) 100.5224 -DE/DX = 0.0 ! ! A55 A(12,13,17) 111.2187 -DE/DX = 0.0 ! ! A56 A(12,13,18) 111.0688 -DE/DX = 0.0 ! ! A57 A(17,13,18) 108.8495 -DE/DX = 0.0 ! ! A58 A(12,14,15) 112.4352 -DE/DX = 0.0 ! ! A59 A(12,14,20) 109.3258 -DE/DX = 0.0 ! ! A60 A(12,14,23) 111.6072 -DE/DX = 0.0 ! ! A61 A(15,14,20) 110.6146 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.3046 -DE/DX = 0.0 ! ! A63 A(20,14,23) 104.2497 -DE/DX = 0.0 ! ! A64 A(14,15,16) 112.1619 -DE/DX = 0.0 ! ! A65 A(14,15,35) 109.48 -DE/DX = 0.0 ! ! A66 A(14,15,36) 109.492 -DE/DX = 0.0 ! ! A67 A(16,15,35) 108.9057 -DE/DX = 0.0 ! ! A68 A(16,15,36) 110.2311 -DE/DX = 0.0 ! ! A69 A(35,15,36) 106.3998 -DE/DX = 0.0 ! ! A70 A(15,16,17) 112.1765 -DE/DX = 0.0 ! ! A71 A(15,16,37) 109.373 -DE/DX = 0.0 ! ! A72 A(15,16,38) 109.0874 -DE/DX = 0.0 ! ! A73 A(17,16,37) 109.521 -DE/DX = 0.0 ! ! A74 A(17,16,38) 110.6457 -DE/DX = 0.0 ! ! A75 A(37,16,38) 105.8332 -DE/DX = 0.0 ! ! A76 A(13,17,16) 113.6195 -DE/DX = 0.0 ! ! A77 A(13,17,39) 110.9531 -DE/DX = 0.0 ! ! A78 A(13,17,40) 108.3117 -DE/DX = 0.0 ! ! A79 A(16,17,39) 108.627 -DE/DX = 0.0 ! ! A80 A(16,17,40) 109.1761 -DE/DX = 0.0 ! ! A81 A(39,17,40) 105.8532 -DE/DX = 0.0 ! ! A82 A(13,18,41) 109.5644 -DE/DX = 0.0 ! ! A83 A(13,18,42) 112.3262 -DE/DX = 0.0 ! ! A84 A(13,18,43) 110.687 -DE/DX = 0.0 ! ! A85 A(41,18,42) 107.2004 -DE/DX = 0.0 ! ! A86 A(41,18,43) 107.9826 -DE/DX = 0.0 ! ! A87 A(42,18,43) 108.9281 -DE/DX = 0.0 ! ! A88 A(14,20,21) 94.0001 -DE/DX = 0.0 ! ! A89 A(20,21,22) 107.8089 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.9456 -DE/DX = 0.0 ! ! A91 A(20,21,45) 109.7632 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.2704 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.439 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.547 -DE/DX = 0.0 ! ! A95 A(21,22,23) 110.0304 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.5142 -DE/DX = 0.0 ! ! A97 A(21,22,47) 110.986 -DE/DX = 0.0 ! ! A98 A(23,22,46) 107.9091 -DE/DX = 0.0 ! ! A99 A(23,22,47) 108.3206 -DE/DX = 0.0 ! ! A100 A(46,22,47) 108.9975 -DE/DX = 0.0 ! ! A101 A(14,23,22) 98.2982 -DE/DX = 0.0 ! ! A102 A(5,24,48) 114.1059 -DE/DX = 0.0 ! ! A103 A(5,24,49) 110.0445 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.5719 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.6372 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.4344 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.8311 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.4093 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.1609 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.3532 -DE/DX = 0.0 ! ! A111 A(51,25,52) 108.3764 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.9804 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.3627 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 1.6307 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -121.0975 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 119.8232 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -117.089 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 120.1829 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) 1.1035 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 123.7023 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) 0.9742 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -118.1052 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -32.3545 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 91.8336 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -150.0268 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 87.0282 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -148.7837 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -30.6442 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -154.9549 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -30.7668 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 87.3728 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 31.2114 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -128.7357 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 153.8043 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -6.1428 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -87.3478 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 112.7051 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 49.0284 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -67.4738 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 171.9813 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -74.4221 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 169.0756 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 48.5307 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 166.6698 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 50.1675 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -70.3774 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -83.0631 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) 158.3763 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 43.5103 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 34.2877 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -84.2729 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) 160.861 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) 155.9687 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 37.4081 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -77.4579 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -49.85 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 64.9381 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -170.9274 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 110.6451 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -134.5668 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -10.4323 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 173.2906 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 2.4827 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 16.6936 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -154.1144 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 57.6054 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -63.4983 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) 178.0993 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -47.6748 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -168.7786 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 72.8191 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -177.29 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 61.6062 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -56.7961 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -53.8109 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -175.473 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 66.7588 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 56.5792 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -65.083 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 177.1489 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -176.3901 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.9477 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -55.8204 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) -97.6034 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) 96.1524 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) 23.126 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) -143.1182 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) 136.2516 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) -29.9926 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) -138.3573 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -12.1396 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 104.7736 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) 55.1879 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) -178.5944 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) -61.6812 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 105.859 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -18.2961 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -135.8543 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -65.2234 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 170.6216 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 53.0634 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -51.4379 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -178.3072 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 64.4341 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 72.934 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -53.9353 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -171.1941 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -171.4333 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 61.6974 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -55.5614 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) 61.8024 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -66.8296 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 171.7725 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) -170.725 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) 60.643 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -60.7549 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -53.9125 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 177.4556 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) 56.0576 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 96.916 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -139.8228 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) -25.0221 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) -31.204 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 92.0572 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -153.1421 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -146.988 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) -23.7268 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 91.074 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -152.8429 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) -30.1084 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 85.6672 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -27.6514 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 95.0831 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -149.1414 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 95.0344 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -142.2311 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) -26.4556 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -54.9923 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -174.0185 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 63.9823 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) -170.479 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 70.4948 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -51.5044 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 66.745 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -52.2812 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) -174.2805 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) -27.8246 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 93.1848 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -150.5265 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -150.3618 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) -29.3524 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 86.9363 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 95.9698 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -143.0207 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) -26.7321 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 160.2309 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -75.4351 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 40.7797 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -139.7591 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 95.9508 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -21.865 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 62.1587 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) -176.1171 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -60.7946 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -59.1811 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) 62.543 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 177.8656 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) -175.5586 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) -53.8345 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) 61.4881 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) -31.9656 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) -155.9711 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 89.0409 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) -153.6051 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) 82.3894 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) -32.5986 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) 90.1041 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) -33.9013 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -148.8893 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -51.0035 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -171.3052 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 70.554 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 40.4282 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -78.6419 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 160.3082 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 158.614 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 39.5439 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -81.506 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -80.0823 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 160.8476 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 39.7977 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -10.4295 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 110.2219 -DE/DX = 0.0 ! ! 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Job cpu time: 0 days 7 hours 55 minutes 9.7 seconds. File lengths (MBytes): RWF= 1626 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 28 02:21:11 2014.