Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89845/Gau-24459.inp" -scrdir="/home/scan-user-1/run/89845/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24460. 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 10-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6664494.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----- Title ----- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 6.0102 -2.84917 3.82231 C 6.00852 -3.99755 2.73369 H 6.78602 -3.01544 4.57443 H 6.31741 -1.91591 3.32888 C 4.61719 -4.63437 2.2286 C 3.50033 -5.1641 3.20708 C 3.81738 -5.70193 4.5783 C 4.70151 -2.5672 4.48742 C 3.89624 -3.54517 1.35787 C 7.27265 -6.04924 1.75101 O 2.33672 -5.30218 2.80004 C 4.28975 -3.09298 5.65417 H 4.8971 -5.71142 4.66178 C 3.16431 -5.05033 5.85294 H 3.98232 -2.048 3.86189 C 4.26756 -5.12264 6.93892 C 5.94176 -6.77954 1.66333 C 4.86447 -5.80562 1.22933 H 5.67552 -7.26101 2.60959 H 6.0228 -7.57834 0.91647 H 3.93968 -6.37023 1.05246 H 5.15169 -5.40172 0.24823 C 5.12229 -3.87716 6.65681 H 2.28673 -5.6363 6.14965 C 2.27125 -3.00301 7.19445 H 3.83948 -5.08728 7.94688 H 4.8596 -6.04377 6.89353 H 6.10846 -4.15108 6.28888 H 5.26821 -3.29488 7.57292 C 2.83724 -3.5128 5.84178 C 1.78179 -3.10097 4.80031 H 2.05788 -1.92807 7.14461 H 1.33544 -3.5198 7.43707 H 2.94371 -3.1306 8.04691 H 2.10848 -3.16445 3.76619 H 0.87986 -3.71499 4.90373 H 1.48351 -2.05421 4.93905 H 3.54918 -6.76741 4.56848 C 7.26783 -4.95785 2.83653 H 6.28335 -3.42317 1.8309 H 7.47278 -5.60264 0.76618 H 8.07411 -6.78368 1.90963 S 7.49804 -5.82628 4.45709 S 8.82082 -3.95719 2.55279 C 9.14099 -5.19111 4.88506 C 9.90709 -4.93812 3.60827 H 9.66126 -5.92044 5.5134 H 9.02528 -4.27383 5.47331 H 10.17527 -5.87065 3.10031 H 10.83118 -4.38751 3.80742 H 3.53859 -2.70072 1.94682 H 3.02174 -3.95717 0.83896 H 4.55807 -3.14696 0.57978 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5824 estimate D2E/DX2 ! ! R2 R(1,3) 1.0933 estimate D2E/DX2 ! ! R3 R(1,4) 1.0995 estimate D2E/DX2 ! ! R4 R(1,8) 1.4948 estimate D2E/DX2 ! ! R5 R(2,5) 1.6114 estimate D2E/DX2 ! ! R6 R(2,39) 1.587 estimate D2E/DX2 ! ! R7 R(2,40) 1.1048 estimate D2E/DX2 ! ! R8 R(5,6) 1.5765 estimate D2E/DX2 ! ! R9 R(5,9) 1.5698 estimate D2E/DX2 ! ! R10 R(5,18) 1.5593 estimate D2E/DX2 ! ! R11 R(6,7) 1.5067 estimate D2E/DX2 ! ! R12 R(6,11) 1.2405 estimate D2E/DX2 ! ! R13 R(7,13) 1.083 estimate D2E/DX2 ! ! R14 R(7,14) 1.5735 estimate D2E/DX2 ! ! R15 R(7,38) 1.0988 estimate D2E/DX2 ! ! R16 R(8,12) 1.3444 estimate D2E/DX2 ! ! R17 R(8,15) 1.0854 estimate D2E/DX2 ! ! R18 R(9,51) 1.0899 estimate D2E/DX2 ! ! R19 R(9,52) 1.0972 estimate D2E/DX2 ! ! R20 R(9,53) 1.0964 estimate D2E/DX2 ! ! R21 R(10,17) 1.5206 estimate D2E/DX2 ! ! R22 R(10,39) 1.5393 estimate D2E/DX2 ! ! R23 R(10,41) 1.0997 estimate D2E/DX2 ! ! R24 R(10,42) 1.0986 estimate D2E/DX2 ! ! R25 R(12,23) 1.521 estimate D2E/DX2 ! ! R26 R(12,30) 1.5236 estimate D2E/DX2 ! ! R27 R(14,16) 1.5498 estimate D2E/DX2 ! ! R28 R(14,24) 1.0961 estimate D2E/DX2 ! ! R29 R(14,30) 1.572 estimate D2E/DX2 ! ! R30 R(16,23) 1.5367 estimate D2E/DX2 ! ! R31 R(16,26) 1.0957 estimate D2E/DX2 ! ! R32 R(16,27) 1.0959 estimate D2E/DX2 ! ! R33 R(17,18) 1.5157 estimate D2E/DX2 ! ! R34 R(17,19) 1.0946 estimate D2E/DX2 ! ! R35 R(17,20) 1.0966 estimate D2E/DX2 ! ! R36 R(18,21) 1.0979 estimate D2E/DX2 ! ! R37 R(18,22) 1.0992 estimate D2E/DX2 ! ! R38 R(23,28) 1.0876 estimate D2E/DX2 ! ! R39 R(23,29) 1.0953 estimate D2E/DX2 ! ! R40 R(25,30) 1.5524 estimate D2E/DX2 ! ! R41 R(25,32) 1.097 estimate D2E/DX2 ! ! R42 R(25,33) 1.0962 estimate D2E/DX2 ! ! R43 R(25,34) 1.0932 estimate D2E/DX2 ! ! R44 R(30,31) 1.5389 estimate D2E/DX2 ! ! R45 R(31,35) 1.0864 estimate D2E/DX2 ! ! R46 R(31,36) 1.096 estimate D2E/DX2 ! ! R47 R(31,37) 1.0972 estimate D2E/DX2 ! ! R48 R(39,43) 1.8529 estimate D2E/DX2 ! ! R49 R(39,44) 1.8691 estimate D2E/DX2 ! ! R50 R(43,45) 1.8127 estimate D2E/DX2 ! ! R51 R(44,46) 1.8045 estimate D2E/DX2 ! ! R52 R(45,46) 1.5103 estimate D2E/DX2 ! ! R53 R(45,47) 1.0943 estimate D2E/DX2 ! ! R54 R(45,48) 1.0958 estimate D2E/DX2 ! ! R55 R(46,49) 1.0952 estimate D2E/DX2 ! ! R56 R(46,50) 1.094 estimate D2E/DX2 ! ! A1 A(2,1,3) 111.326 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.9128 estimate D2E/DX2 ! ! A3 A(2,1,8) 116.236 estimate D2E/DX2 ! ! A4 A(3,1,4) 103.8605 estimate D2E/DX2 ! ! A5 A(3,1,8) 110.112 estimate D2E/DX2 ! ! A6 A(4,1,8) 106.5105 estimate D2E/DX2 ! ! A7 A(1,2,5) 120.2241 estimate D2E/DX2 ! ! A8 A(1,2,39) 113.1861 estimate D2E/DX2 ! ! A9 A(1,2,40) 100.6386 estimate D2E/DX2 ! ! A10 A(5,2,39) 117.7964 estimate D2E/DX2 ! ! A11 A(5,2,40) 99.4464 estimate D2E/DX2 ! ! A12 A(39,2,40) 99.7968 estimate D2E/DX2 ! ! A13 A(2,5,6) 123.3633 estimate D2E/DX2 ! ! A14 A(2,5,9) 107.2298 estimate D2E/DX2 ! ! A15 A(2,5,18) 111.1491 estimate D2E/DX2 ! ! A16 A(6,5,9) 104.5987 estimate D2E/DX2 ! ! A17 A(6,5,18) 104.9334 estimate D2E/DX2 ! ! A18 A(9,5,18) 103.8003 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.3936 estimate D2E/DX2 ! ! A20 A(5,6,11) 119.8868 estimate D2E/DX2 ! ! A21 A(7,6,11) 117.1486 estimate D2E/DX2 ! ! A22 A(6,7,13) 106.4441 estimate D2E/DX2 ! ! A23 A(6,7,14) 120.1387 estimate D2E/DX2 ! ! A24 A(6,7,38) 106.6579 estimate D2E/DX2 ! ! A25 A(13,7,14) 110.7926 estimate D2E/DX2 ! ! A26 A(13,7,38) 103.624 estimate D2E/DX2 ! ! A27 A(14,7,38) 107.9088 estimate D2E/DX2 ! ! A28 A(1,8,12) 125.4877 estimate D2E/DX2 ! ! A29 A(1,8,15) 114.45 estimate D2E/DX2 ! ! A30 A(12,8,15) 118.9673 estimate D2E/DX2 ! ! A31 A(5,9,51) 112.8653 estimate D2E/DX2 ! ! A32 A(5,9,52) 111.5828 estimate D2E/DX2 ! ! A33 A(5,9,53) 111.6186 estimate D2E/DX2 ! ! A34 A(51,9,52) 106.5569 estimate D2E/DX2 ! ! A35 A(51,9,53) 107.4684 estimate D2E/DX2 ! ! A36 A(52,9,53) 106.3726 estimate D2E/DX2 ! ! A37 A(17,10,39) 112.2366 estimate D2E/DX2 ! ! A38 A(17,10,41) 107.6183 estimate D2E/DX2 ! ! A39 A(17,10,42) 109.0118 estimate D2E/DX2 ! ! A40 A(39,10,41) 110.1305 estimate D2E/DX2 ! ! A41 A(39,10,42) 111.9908 estimate D2E/DX2 ! ! A42 A(41,10,42) 105.547 estimate D2E/DX2 ! ! A43 A(8,12,23) 127.3088 estimate D2E/DX2 ! ! A44 A(8,12,30) 120.4406 estimate D2E/DX2 ! ! A45 A(23,12,30) 107.3738 estimate D2E/DX2 ! ! A46 A(7,14,16) 104.6473 estimate D2E/DX2 ! ! A47 A(7,14,24) 109.2805 estimate D2E/DX2 ! ! A48 A(7,14,30) 119.0551 estimate D2E/DX2 ! ! A49 A(16,14,24) 110.8128 estimate D2E/DX2 ! ! A50 A(16,14,30) 101.4626 estimate D2E/DX2 ! ! A51 A(24,14,30) 110.9899 estimate D2E/DX2 ! ! A52 A(14,16,23) 103.2678 estimate D2E/DX2 ! ! A53 A(14,16,26) 111.408 estimate D2E/DX2 ! ! A54 A(14,16,27) 113.2516 estimate D2E/DX2 ! ! A55 A(23,16,26) 111.1032 estimate D2E/DX2 ! ! A56 A(23,16,27) 111.9098 estimate D2E/DX2 ! ! A57 A(26,16,27) 106.039 estimate D2E/DX2 ! ! A58 A(10,17,18) 109.2675 estimate D2E/DX2 ! ! A59 A(10,17,19) 111.9805 estimate D2E/DX2 ! ! A60 A(10,17,20) 108.9318 estimate D2E/DX2 ! ! A61 A(18,17,19) 110.9338 estimate D2E/DX2 ! ! A62 A(18,17,20) 109.0004 estimate D2E/DX2 ! ! A63 A(19,17,20) 106.6397 estimate D2E/DX2 ! ! A64 A(5,18,17) 114.321 estimate D2E/DX2 ! ! A65 A(5,18,21) 110.8515 estimate D2E/DX2 ! ! A66 A(5,18,22) 109.7201 estimate D2E/DX2 ! ! A67 A(17,18,21) 108.3232 estimate D2E/DX2 ! ! A68 A(17,18,22) 107.8159 estimate D2E/DX2 ! ! A69 A(21,18,22) 105.3842 estimate D2E/DX2 ! ! A70 A(12,23,16) 103.5585 estimate D2E/DX2 ! ! A71 A(12,23,28) 113.7759 estimate D2E/DX2 ! ! A72 A(12,23,29) 110.5001 estimate D2E/DX2 ! ! A73 A(16,23,28) 111.2423 estimate D2E/DX2 ! ! A74 A(16,23,29) 110.5755 estimate D2E/DX2 ! ! A75 A(28,23,29) 107.2202 estimate D2E/DX2 ! ! A76 A(30,25,32) 110.6768 estimate D2E/DX2 ! ! A77 A(30,25,33) 110.4433 estimate D2E/DX2 ! ! A78 A(30,25,34) 114.6356 estimate D2E/DX2 ! ! A79 A(32,25,33) 107.8155 estimate D2E/DX2 ! ! A80 A(32,25,34) 105.6296 estimate D2E/DX2 ! ! A81 A(33,25,34) 107.3077 estimate D2E/DX2 ! ! A82 A(12,30,14) 94.1305 estimate D2E/DX2 ! ! A83 A(12,30,25) 111.3704 estimate D2E/DX2 ! ! A84 A(12,30,31) 119.7874 estimate D2E/DX2 ! ! A85 A(14,30,25) 113.0083 estimate D2E/DX2 ! ! A86 A(14,30,31) 114.1578 estimate D2E/DX2 ! ! A87 A(25,30,31) 104.5814 estimate D2E/DX2 ! ! A88 A(30,31,35) 114.9821 estimate D2E/DX2 ! ! A89 A(30,31,36) 110.5251 estimate D2E/DX2 ! ! A90 A(30,31,37) 110.8653 estimate D2E/DX2 ! ! A91 A(35,31,36) 107.7319 estimate D2E/DX2 ! ! A92 A(35,31,37) 104.9432 estimate D2E/DX2 ! ! A93 A(36,31,37) 107.3871 estimate D2E/DX2 ! ! A94 A(2,39,10) 112.6938 estimate D2E/DX2 ! ! A95 A(2,39,43) 116.0309 estimate D2E/DX2 ! ! A96 A(2,39,44) 108.9968 estimate D2E/DX2 ! ! A97 A(10,39,43) 106.5033 estimate D2E/DX2 ! ! A98 A(10,39,44) 105.6598 estimate D2E/DX2 ! ! A99 A(43,39,44) 106.2872 estimate D2E/DX2 ! ! A100 A(39,43,45) 98.9091 estimate D2E/DX2 ! ! A101 A(39,44,46) 96.9121 estimate D2E/DX2 ! ! A102 A(43,45,46) 108.5931 estimate D2E/DX2 ! ! A103 A(43,45,47) 109.4482 estimate D2E/DX2 ! ! A104 A(43,45,48) 108.9258 estimate D2E/DX2 ! ! A105 A(46,45,47) 110.8484 estimate D2E/DX2 ! ! A106 A(46,45,48) 111.5399 estimate D2E/DX2 ! ! A107 A(47,45,48) 107.4497 estimate D2E/DX2 ! ! A108 A(44,46,45) 106.2709 estimate D2E/DX2 ! ! A109 A(44,46,49) 109.8138 estimate D2E/DX2 ! ! A110 A(44,46,50) 109.9606 estimate D2E/DX2 ! ! A111 A(45,46,49) 111.9411 estimate D2E/DX2 ! ! A112 A(45,46,50) 111.0317 estimate D2E/DX2 ! ! A113 A(49,46,50) 107.8264 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 136.6408 estimate D2E/DX2 ! ! D2 D(3,1,2,39) -10.1466 estimate D2E/DX2 ! ! D3 D(3,1,2,40) -115.7394 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -110.0019 estimate D2E/DX2 ! ! D5 D(4,1,2,39) 103.2107 estimate D2E/DX2 ! ! D6 D(4,1,2,40) -2.382 estimate D2E/DX2 ! ! D7 D(8,1,2,5) 9.4885 estimate D2E/DX2 ! ! D8 D(8,1,2,39) -137.2989 estimate D2E/DX2 ! ! D9 D(8,1,2,40) 117.1084 estimate D2E/DX2 ! ! D10 D(2,1,8,12) 94.4199 estimate D2E/DX2 ! ! D11 D(2,1,8,15) -73.4198 estimate D2E/DX2 ! ! D12 D(3,1,8,12) -33.3319 estimate D2E/DX2 ! ! D13 D(3,1,8,15) 158.8284 estimate D2E/DX2 ! ! D14 D(4,1,8,12) -145.3333 estimate D2E/DX2 ! ! D15 D(4,1,8,15) 46.827 estimate D2E/DX2 ! ! D16 D(1,2,5,6) -50.481 estimate D2E/DX2 ! ! D17 D(1,2,5,9) 70.862 estimate D2E/DX2 ! ! D18 D(1,2,5,18) -176.3231 estimate D2E/DX2 ! ! D19 D(39,2,5,6) 94.8256 estimate D2E/DX2 ! ! D20 D(39,2,5,9) -143.8314 estimate D2E/DX2 ! ! D21 D(39,2,5,18) -31.0166 estimate D2E/DX2 ! ! D22 D(40,2,5,6) -158.7528 estimate D2E/DX2 ! ! D23 D(40,2,5,9) -37.4098 estimate D2E/DX2 ! ! D24 D(40,2,5,18) 75.4051 estimate D2E/DX2 ! ! D25 D(1,2,39,10) -178.5808 estimate D2E/DX2 ! ! D26 D(1,2,39,43) 58.2638 estimate D2E/DX2 ! ! D27 D(1,2,39,44) -61.6192 estimate D2E/DX2 ! ! D28 D(5,2,39,10) 33.7648 estimate D2E/DX2 ! ! D29 D(5,2,39,43) -89.3905 estimate D2E/DX2 ! ! D30 D(5,2,39,44) 150.7265 estimate D2E/DX2 ! ! D31 D(40,2,39,10) -72.4539 estimate D2E/DX2 ! ! D32 D(40,2,39,43) 164.3907 estimate D2E/DX2 ! ! D33 D(40,2,39,44) 44.5077 estimate D2E/DX2 ! ! D34 D(2,5,6,7) -28.3712 estimate D2E/DX2 ! ! D35 D(2,5,6,11) 160.5444 estimate D2E/DX2 ! ! D36 D(9,5,6,7) -150.9176 estimate D2E/DX2 ! ! D37 D(9,5,6,11) 37.9981 estimate D2E/DX2 ! ! D38 D(18,5,6,7) 100.1425 estimate D2E/DX2 ! ! D39 D(18,5,6,11) -70.9419 estimate D2E/DX2 ! ! D40 D(2,5,9,51) -69.5601 estimate D2E/DX2 ! ! D41 D(2,5,9,52) 170.4793 estimate D2E/DX2 ! ! D42 D(2,5,9,53) 51.608 estimate D2E/DX2 ! ! D43 D(6,5,9,51) 62.9536 estimate D2E/DX2 ! ! D44 D(6,5,9,52) -57.007 estimate D2E/DX2 ! ! D45 D(6,5,9,53) -175.8783 estimate D2E/DX2 ! ! D46 D(18,5,9,51) 172.7198 estimate D2E/DX2 ! ! D47 D(18,5,9,52) 52.7592 estimate D2E/DX2 ! ! D48 D(18,5,9,53) -66.1121 estimate D2E/DX2 ! ! D49 D(2,5,18,17) 45.2712 estimate D2E/DX2 ! ! D50 D(2,5,18,21) 168.0449 estimate D2E/DX2 ! ! D51 D(2,5,18,22) -75.9725 estimate D2E/DX2 ! ! D52 D(6,5,18,17) -90.245 estimate D2E/DX2 ! ! D53 D(6,5,18,21) 32.5286 estimate D2E/DX2 ! ! D54 D(6,5,18,22) 148.5113 estimate D2E/DX2 ! ! D55 D(9,5,18,17) 160.2359 estimate D2E/DX2 ! ! D56 D(9,5,18,21) -76.9905 estimate D2E/DX2 ! ! D57 D(9,5,18,22) 38.9922 estimate D2E/DX2 ! ! D58 D(5,6,7,13) -4.6638 estimate D2E/DX2 ! ! D59 D(5,6,7,14) 122.1592 estimate D2E/DX2 ! ! D60 D(5,6,7,38) -114.8253 estimate D2E/DX2 ! ! D61 D(11,6,7,13) 166.651 estimate D2E/DX2 ! ! D62 D(11,6,7,14) -66.5261 estimate D2E/DX2 ! ! D63 D(11,6,7,38) 56.4895 estimate D2E/DX2 ! ! D64 D(6,7,14,16) -144.0391 estimate D2E/DX2 ! ! D65 D(6,7,14,24) 97.2427 estimate D2E/DX2 ! ! D66 D(6,7,14,30) -31.6943 estimate D2E/DX2 ! ! D67 D(13,7,14,16) -19.2476 estimate D2E/DX2 ! ! D68 D(13,7,14,24) -137.9657 estimate D2E/DX2 ! ! D69 D(13,7,14,30) 93.0972 estimate D2E/DX2 ! ! D70 D(38,7,14,16) 93.5513 estimate D2E/DX2 ! ! D71 D(38,7,14,24) -25.1668 estimate D2E/DX2 ! ! D72 D(38,7,14,30) -154.1038 estimate D2E/DX2 ! ! D73 D(1,8,12,23) 11.3252 estimate D2E/DX2 ! ! D74 D(1,8,12,30) -140.7128 estimate D2E/DX2 ! ! D75 D(15,8,12,23) 178.6645 estimate D2E/DX2 ! ! D76 D(15,8,12,30) 26.6265 estimate D2E/DX2 ! ! D77 D(39,10,17,18) 64.1671 estimate D2E/DX2 ! ! D78 D(39,10,17,19) -59.1484 estimate D2E/DX2 ! ! D79 D(39,10,17,20) -176.8523 estimate D2E/DX2 ! ! D80 D(41,10,17,18) -57.1614 estimate D2E/DX2 ! ! D81 D(41,10,17,19) 179.523 estimate D2E/DX2 ! ! D82 D(41,10,17,20) 61.8192 estimate D2E/DX2 ! ! D83 D(42,10,17,18) -171.1696 estimate D2E/DX2 ! ! D84 D(42,10,17,19) 65.5148 estimate D2E/DX2 ! ! D85 D(42,10,17,20) -52.189 estimate D2E/DX2 ! ! D86 D(17,10,39,2) -49.586 estimate D2E/DX2 ! ! D87 D(17,10,39,43) 78.7316 estimate D2E/DX2 ! ! D88 D(17,10,39,44) -168.5109 estimate D2E/DX2 ! ! D89 D(41,10,39,2) 70.2903 estimate D2E/DX2 ! ! D90 D(41,10,39,43) -161.3921 estimate D2E/DX2 ! ! D91 D(41,10,39,44) -48.6346 estimate D2E/DX2 ! ! D92 D(42,10,39,2) -172.5872 estimate D2E/DX2 ! ! D93 D(42,10,39,43) -44.2696 estimate D2E/DX2 ! ! D94 D(42,10,39,44) 68.4879 estimate D2E/DX2 ! ! D95 D(8,12,23,16) -130.7367 estimate D2E/DX2 ! ! D96 D(8,12,23,28) -9.8391 estimate D2E/DX2 ! ! D97 D(8,12,23,29) 110.8307 estimate D2E/DX2 ! ! D98 D(30,12,23,16) 24.2026 estimate D2E/DX2 ! ! D99 D(30,12,23,28) 145.1003 estimate D2E/DX2 ! ! D100 D(30,12,23,29) -94.23 estimate D2E/DX2 ! ! D101 D(8,12,30,14) 109.601 estimate D2E/DX2 ! ! D102 D(8,12,30,25) -133.7147 estimate D2E/DX2 ! ! D103 D(8,12,30,31) -11.3378 estimate D2E/DX2 ! ! D104 D(23,12,30,14) -47.3965 estimate D2E/DX2 ! ! D105 D(23,12,30,25) 69.2878 estimate D2E/DX2 ! ! D106 D(23,12,30,31) -168.3353 estimate D2E/DX2 ! ! D107 D(7,14,16,23) 83.7835 estimate D2E/DX2 ! ! D108 D(7,14,16,26) -156.8902 estimate D2E/DX2 ! ! D109 D(7,14,16,27) -37.4539 estimate D2E/DX2 ! ! D110 D(24,14,16,23) -158.5413 estimate D2E/DX2 ! ! D111 D(24,14,16,26) -39.215 estimate D2E/DX2 ! ! D112 D(24,14,16,27) 80.2213 estimate D2E/DX2 ! ! D113 D(30,14,16,23) -40.6311 estimate D2E/DX2 ! ! D114 D(30,14,16,26) 78.6952 estimate D2E/DX2 ! ! D115 D(30,14,16,27) -161.8685 estimate D2E/DX2 ! ! D116 D(7,14,30,12) -61.4781 estimate D2E/DX2 ! ! D117 D(7,14,30,25) -176.7926 estimate D2E/DX2 ! ! D118 D(7,14,30,31) 63.8513 estimate D2E/DX2 ! ! D119 D(16,14,30,12) 52.5896 estimate D2E/DX2 ! ! D120 D(16,14,30,25) -62.725 estimate D2E/DX2 ! ! D121 D(16,14,30,31) 177.9189 estimate D2E/DX2 ! ! D122 D(24,14,30,12) 170.3717 estimate D2E/DX2 ! ! D123 D(24,14,30,25) 55.0571 estimate D2E/DX2 ! ! D124 D(24,14,30,31) -64.2989 estimate D2E/DX2 ! ! D125 D(14,16,23,12) 10.7859 estimate D2E/DX2 ! ! D126 D(14,16,23,28) -111.8088 estimate D2E/DX2 ! ! D127 D(14,16,23,29) 129.1663 estimate D2E/DX2 ! ! D128 D(26,16,23,12) -108.7506 estimate D2E/DX2 ! ! D129 D(26,16,23,28) 128.6547 estimate D2E/DX2 ! ! D130 D(26,16,23,29) 9.6298 estimate D2E/DX2 ! ! D131 D(27,16,23,12) 132.9272 estimate D2E/DX2 ! ! D132 D(27,16,23,28) 10.3324 estimate D2E/DX2 ! ! D133 D(27,16,23,29) -108.6924 estimate D2E/DX2 ! ! D134 D(10,17,18,5) -62.6805 estimate D2E/DX2 ! ! D135 D(10,17,18,21) 173.1841 estimate D2E/DX2 ! ! D136 D(10,17,18,22) 59.6082 estimate D2E/DX2 ! ! D137 D(19,17,18,5) 61.2537 estimate D2E/DX2 ! ! D138 D(19,17,18,21) -62.8817 estimate D2E/DX2 ! ! D139 D(19,17,18,22) -176.4576 estimate D2E/DX2 ! ! D140 D(20,17,18,5) 178.3815 estimate D2E/DX2 ! ! D141 D(20,17,18,21) 54.2461 estimate D2E/DX2 ! ! D142 D(20,17,18,22) -59.3298 estimate D2E/DX2 ! ! D143 D(32,25,30,12) 75.4531 estimate D2E/DX2 ! ! D144 D(32,25,30,14) 179.9422 estimate D2E/DX2 ! ! D145 D(32,25,30,31) -55.3156 estimate D2E/DX2 ! ! D146 D(33,25,30,12) -165.2274 estimate D2E/DX2 ! ! D147 D(33,25,30,14) -60.7383 estimate D2E/DX2 ! ! D148 D(33,25,30,31) 64.0039 estimate D2E/DX2 ! ! D149 D(34,25,30,12) -43.8794 estimate D2E/DX2 ! ! D150 D(34,25,30,14) 60.6097 estimate D2E/DX2 ! ! D151 D(34,25,30,31) -174.6481 estimate D2E/DX2 ! ! D152 D(12,30,31,35) 40.5638 estimate D2E/DX2 ! ! D153 D(12,30,31,36) 162.7864 estimate D2E/DX2 ! ! D154 D(12,30,31,37) -78.2549 estimate D2E/DX2 ! ! D155 D(14,30,31,35) -69.7834 estimate D2E/DX2 ! ! D156 D(14,30,31,36) 52.4393 estimate D2E/DX2 ! ! D157 D(14,30,31,37) 171.3979 estimate D2E/DX2 ! ! D158 D(25,30,31,35) 166.208 estimate D2E/DX2 ! ! D159 D(25,30,31,36) -71.5694 estimate D2E/DX2 ! ! D160 D(25,30,31,37) 47.3893 estimate D2E/DX2 ! ! D161 D(2,39,43,45) -120.797 estimate D2E/DX2 ! ! D162 D(10,39,43,45) 112.8675 estimate D2E/DX2 ! ! D163 D(44,39,43,45) 0.5427 estimate D2E/DX2 ! ! D164 D(2,39,44,46) 149.0879 estimate D2E/DX2 ! ! D165 D(10,39,44,46) -89.5619 estimate D2E/DX2 ! ! D166 D(43,39,44,46) 23.3467 estimate D2E/DX2 ! ! D167 D(39,43,45,46) -30.8106 estimate D2E/DX2 ! ! D168 D(39,43,45,47) -151.9419 estimate D2E/DX2 ! ! D169 D(39,43,45,48) 90.8476 estimate D2E/DX2 ! ! D170 D(39,44,46,45) -45.0576 estimate D2E/DX2 ! ! D171 D(39,44,46,49) 76.2006 estimate D2E/DX2 ! ! D172 D(39,44,46,50) -165.3065 estimate D2E/DX2 ! ! D173 D(43,45,46,44) 50.1873 estimate D2E/DX2 ! ! D174 D(43,45,46,49) -69.6973 estimate D2E/DX2 ! ! D175 D(43,45,46,50) 169.7399 estimate D2E/DX2 ! ! D176 D(47,45,46,44) 170.4533 estimate D2E/DX2 ! ! D177 D(47,45,46,49) 50.5687 estimate D2E/DX2 ! ! D178 D(47,45,46,50) -69.9941 estimate D2E/DX2 ! ! D179 D(48,45,46,44) -69.8578 estimate D2E/DX2 ! ! D180 D(48,45,46,49) 170.2576 estimate D2E/DX2 ! ! D181 D(48,45,46,50) 49.6948 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 0.187650 -0.454519 1.734068 2 6 0 0.869948 0.697841 0.891211 3 1 0 0.599183 -1.433663 1.474946 4 1 0 0.474235 -0.318574 2.786785 5 6 0 -0.026453 1.873127 0.249631 6 6 0 -1.314273 1.605202 -0.619362 7 6 0 -1.490150 0.351725 -1.436607 8 6 0 -1.306168 -0.500217 1.702951 9 6 0 -0.528182 2.774069 1.433214 10 6 0 2.815816 1.344616 -0.711411 11 8 0 -2.150644 2.507213 -0.779352 12 6 0 -2.046819 -1.249866 0.868230 13 1 0 -0.564447 -0.203538 -1.349361 14 6 0 -2.729292 -0.585719 -1.188584 15 1 0 -1.791626 0.282156 2.277680 16 6 0 -2.184284 -2.020574 -1.402829 17 6 0 1.819560 2.142488 -1.537951 18 6 0 0.844528 2.839469 -0.610072 19 1 0 1.290176 1.513587 -2.260682 20 1 0 2.362834 2.898132 -2.117869 21 1 0 0.211824 3.505401 -1.211341 22 1 0 1.422727 3.502804 0.048608 23 6 0 -1.562680 -2.368678 -0.041285 24 1 0 -3.511494 -0.352894 -1.920360 25 6 0 -4.493255 -1.712862 0.362773 26 1 0 -2.988040 -2.719451 -1.659796 27 1 0 -1.452521 -2.088515 -2.215823 28 1 0 -0.479580 -2.440697 -0.109432 29 1 0 -1.930393 -3.337514 0.313322 30 6 0 -3.328020 -0.692168 0.260999 31 6 0 -3.918132 0.624195 0.796904 32 1 0 -4.880895 -1.757244 1.388089 33 1 0 -5.318866 -1.418308 -0.295467 34 1 0 -4.222805 -2.740377 0.105402 35 1 0 -3.187823 1.396250 1.022161 36 1 0 -4.636340 1.042350 0.082400 37 1 0 -4.453340 0.457165 1.740079 38 1 0 -1.507180 0.662550 -2.490349 39 6 0 2.140634 0.207627 0.076557 40 1 0 1.370071 1.268869 1.693880 41 1 0 3.309568 2.042937 -0.020071 42 1 0 3.611107 0.971932 -1.371350 43 16 0 1.851937 -1.169277 -1.129333 44 16 0 3.432481 -0.409972 1.277935 45 6 0 3.003869 -2.389306 -0.443425 46 6 0 4.160031 -1.655184 0.193333 47 1 0 3.354405 -3.049137 -1.242901 48 1 0 2.471260 -3.010472 0.285485 49 1 0 4.797879 -1.170168 -0.553303 50 1 0 4.785755 -2.337963 0.775619 51 1 0 -1.260978 2.273102 2.065601 52 1 0 -1.005948 3.691568 1.067568 53 1 0 0.299739 3.092422 2.077583 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3770202 0.1938009 0.1613889 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 2562.4664486130 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 = 2562.3852766513 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= 1.51D-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= 26409267. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2965 2206. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 1.85D-15 for 1910 1755. Error on total polarization charges = 0.01106 SCF Done: E(RB3LYP) = -1651.84549904 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0066 ********************************************************************** 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 -- -88.87713 -88.87493 -19.13311 -10.27494 -10.26013 Alpha occ. eigenvalues -- -10.22473 -10.22345 -10.21856 -10.21677 -10.19867 Alpha occ. eigenvalues -- -10.19544 -10.18706 -10.18548 -10.18516 -10.18385 Alpha occ. eigenvalues -- -10.18280 -10.18020 -10.17492 -10.17429 -10.17409 Alpha occ. eigenvalues -- -10.17191 -10.17005 -10.16354 -7.93893 -7.93643 Alpha occ. eigenvalues -- -5.90401 -5.90156 -5.90056 -5.89799 -5.89334 Alpha occ. eigenvalues -- -5.89097 -1.02584 -0.87198 -0.86009 -0.83067 Alpha occ. eigenvalues -- -0.78677 -0.77723 -0.76206 -0.75222 -0.73837 Alpha occ. eigenvalues -- -0.73195 -0.69783 -0.67497 -0.66991 -0.65889 Alpha occ. eigenvalues -- -0.64547 -0.61437 -0.59689 -0.59018 -0.58503 Alpha occ. eigenvalues -- -0.54668 -0.53754 -0.50770 -0.49390 -0.48328 Alpha occ. eigenvalues -- -0.47834 -0.47467 -0.46685 -0.46219 -0.45106 Alpha occ. eigenvalues -- -0.44886 -0.43839 -0.43244 -0.42874 -0.42058 Alpha occ. eigenvalues -- -0.40970 -0.40702 -0.39912 -0.39537 -0.39227 Alpha occ. eigenvalues -- -0.38375 -0.37974 -0.37805 -0.37437 -0.36767 Alpha occ. eigenvalues -- -0.36318 -0.35801 -0.35638 -0.35165 -0.34456 Alpha occ. eigenvalues -- -0.33893 -0.33341 -0.32987 -0.32428 -0.31952 Alpha occ. eigenvalues -- -0.31867 -0.31444 -0.30443 -0.29787 -0.29475 Alpha occ. eigenvalues -- -0.28787 -0.23792 -0.23377 -0.22670 -0.22148 Alpha virt. eigenvalues -- -0.02730 -0.00184 0.01478 0.04172 0.06333 Alpha virt. eigenvalues -- 0.06726 0.07788 0.08964 0.09608 0.09666 Alpha virt. eigenvalues -- 0.11419 0.11564 0.11866 0.12367 0.12678 Alpha virt. eigenvalues -- 0.13658 0.14318 0.14378 0.14741 0.14895 Alpha virt. eigenvalues -- 0.15361 0.16514 0.16744 0.17254 0.17920 Alpha virt. eigenvalues -- 0.18496 0.18601 0.18824 0.18965 0.19559 Alpha virt. eigenvalues -- 0.19913 0.20329 0.20812 0.21027 0.21905 Alpha virt. eigenvalues -- 0.22052 0.22415 0.22583 0.23084 0.23495 Alpha virt. eigenvalues -- 0.24156 0.24355 0.24924 0.25423 0.26249 Alpha virt. eigenvalues -- 0.26679 0.27175 0.27459 0.28278 0.29590 Alpha virt. eigenvalues -- 0.30302 0.31326 0.31391 0.32955 0.35274 Alpha virt. eigenvalues -- 0.35627 0.38030 0.38534 0.39286 0.39902 Alpha virt. eigenvalues -- 0.40700 0.42076 0.44241 0.44579 0.46782 Alpha virt. eigenvalues -- 0.47195 0.48204 0.49218 0.50254 0.50591 Alpha virt. eigenvalues -- 0.51932 0.52403 0.54237 0.54760 0.55358 Alpha virt. eigenvalues -- 0.55816 0.56701 0.57144 0.58100 0.58773 Alpha virt. eigenvalues -- 0.59329 0.59786 0.60744 0.61311 0.61820 Alpha virt. eigenvalues -- 0.62944 0.63079 0.63891 0.64626 0.64922 Alpha virt. eigenvalues -- 0.65504 0.65886 0.66209 0.67250 0.68381 Alpha virt. eigenvalues -- 0.68564 0.69502 0.69922 0.70214 0.71732 Alpha virt. eigenvalues -- 0.72308 0.73426 0.73944 0.74741 0.75030 Alpha virt. eigenvalues -- 0.76040 0.78931 0.79178 0.79693 0.80282 Alpha virt. eigenvalues -- 0.81341 0.81767 0.81836 0.82338 0.83128 Alpha virt. eigenvalues -- 0.83796 0.84624 0.85046 0.85504 0.85983 Alpha virt. eigenvalues -- 0.86659 0.86784 0.87095 0.87387 0.87817 Alpha virt. eigenvalues -- 0.88487 0.88581 0.88983 0.89193 0.89532 Alpha virt. eigenvalues -- 0.90402 0.90591 0.90767 0.91489 0.91906 Alpha virt. eigenvalues -- 0.92459 0.93165 0.93435 0.93762 0.94539 Alpha virt. eigenvalues -- 0.95026 0.95889 0.96294 0.96949 0.97724 Alpha virt. eigenvalues -- 0.97939 0.98656 0.99320 1.00476 1.00820 Alpha virt. eigenvalues -- 1.00896 1.02115 1.02576 1.03935 1.04396 Alpha virt. eigenvalues -- 1.05983 1.07857 1.08297 1.08883 1.09653 Alpha virt. eigenvalues -- 1.10167 1.11814 1.14055 1.15182 1.15916 Alpha virt. eigenvalues -- 1.17295 1.18183 1.20181 1.21767 1.22796 Alpha virt. eigenvalues -- 1.24591 1.25670 1.27751 1.28211 1.30791 Alpha virt. eigenvalues -- 1.34443 1.37002 1.38003 1.39558 1.41648 Alpha virt. eigenvalues -- 1.41883 1.43463 1.43774 1.45156 1.45661 Alpha virt. eigenvalues -- 1.48414 1.49175 1.51215 1.52740 1.54574 Alpha virt. eigenvalues -- 1.55558 1.57124 1.57203 1.58999 1.59700 Alpha virt. eigenvalues -- 1.60968 1.63191 1.63812 1.64274 1.67575 Alpha virt. eigenvalues -- 1.68304 1.69419 1.71144 1.71441 1.72660 Alpha virt. eigenvalues -- 1.73141 1.73449 1.74966 1.76635 1.77387 Alpha virt. eigenvalues -- 1.77898 1.78391 1.79449 1.80165 1.81211 Alpha virt. eigenvalues -- 1.82070 1.83161 1.84384 1.84716 1.86053 Alpha virt. eigenvalues -- 1.87023 1.87542 1.88919 1.89354 1.90278 Alpha virt. eigenvalues -- 1.91263 1.91767 1.92340 1.93123 1.93600 Alpha virt. eigenvalues -- 1.94530 1.95105 1.96375 1.96662 1.97282 Alpha virt. eigenvalues -- 1.98922 1.99518 1.99952 2.00743 2.01789 Alpha virt. eigenvalues -- 2.03658 2.04591 2.04792 2.05758 2.06083 Alpha virt. eigenvalues -- 2.06945 2.07557 2.08064 2.08901 2.10414 Alpha virt. eigenvalues -- 2.11096 2.12139 2.12596 2.12860 2.13861 Alpha virt. eigenvalues -- 2.14015 2.14263 2.15022 2.15682 2.16743 Alpha virt. eigenvalues -- 2.17705 2.18577 2.19356 2.20068 2.20807 Alpha virt. eigenvalues -- 2.22419 2.22785 2.23356 2.24357 2.25679 Alpha virt. eigenvalues -- 2.26334 2.26829 2.28624 2.29525 2.30117 Alpha virt. eigenvalues -- 2.30499 2.31992 2.33011 2.34343 2.34671 Alpha virt. eigenvalues -- 2.36427 2.36663 2.38494 2.38545 2.39358 Alpha virt. eigenvalues -- 2.39710 2.41442 2.41938 2.43340 2.43955 Alpha virt. eigenvalues -- 2.45278 2.46485 2.47355 2.48547 2.49001 Alpha virt. eigenvalues -- 2.50143 2.50955 2.51537 2.52032 2.52346 Alpha virt. eigenvalues -- 2.53466 2.54904 2.55474 2.56889 2.58513 Alpha virt. eigenvalues -- 2.59962 2.60810 2.60903 2.63022 2.63282 Alpha virt. eigenvalues -- 2.65041 2.65455 2.65878 2.67089 2.67809 Alpha virt. eigenvalues -- 2.68468 2.69074 2.70028 2.71536 2.71713 Alpha virt. eigenvalues -- 2.72662 2.74480 2.75966 2.76373 2.77150 Alpha virt. eigenvalues -- 2.78398 2.79423 2.79707 2.80358 2.81177 Alpha virt. eigenvalues -- 2.81451 2.82038 2.82765 2.83679 2.85570 Alpha virt. eigenvalues -- 2.86006 2.86284 2.87812 2.88563 2.88887 Alpha virt. eigenvalues -- 2.89344 2.90499 2.91360 2.92189 2.92562 Alpha virt. eigenvalues -- 2.94345 2.95552 2.98042 2.99498 3.01188 Alpha virt. eigenvalues -- 3.03510 3.05492 3.07412 3.10268 3.12633 Alpha virt. eigenvalues -- 3.21080 3.22966 3.23612 3.25637 3.25982 Alpha virt. eigenvalues -- 3.27641 3.29962 3.31868 3.32412 3.33749 Alpha virt. eigenvalues -- 3.34754 3.36208 3.41888 3.42908 3.43628 Alpha virt. eigenvalues -- 3.43898 3.45219 3.45812 3.46875 3.46956 Alpha virt. eigenvalues -- 3.47348 3.48708 3.49970 3.50736 3.51286 Alpha virt. eigenvalues -- 3.54764 3.56100 3.57515 3.57828 3.58813 Alpha virt. eigenvalues -- 3.93600 4.00876 4.11174 4.20999 4.26166 Alpha virt. eigenvalues -- 4.33613 4.37224 4.41109 4.43271 4.46769 Alpha virt. eigenvalues -- 4.51507 4.55700 4.57226 4.58674 4.62617 Alpha virt. eigenvalues -- 4.64747 4.67293 4.76008 4.78053 4.80547 Alpha virt. eigenvalues -- 4.83627 4.89081 4.95212 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.212782 2 C -0.040490 3 H 0.115324 4 H 0.105045 5 C -0.036496 6 C 0.452134 7 C -0.247366 8 C -0.176578 9 C -0.318748 10 C -0.146422 11 O -0.516215 12 C 0.120479 13 H 0.114025 14 C -0.055367 15 H 0.087534 16 C -0.204852 17 C -0.200839 18 C -0.180443 19 H 0.106253 20 H 0.104706 21 H 0.112880 22 H 0.102937 23 C -0.229304 24 H 0.089812 25 C -0.317714 26 H 0.097281 27 H 0.099375 28 H 0.124597 29 H 0.107771 30 C 0.009974 31 C -0.319736 32 H 0.106927 33 H 0.100359 34 H 0.101970 35 H 0.110126 36 H 0.104067 37 H 0.091181 38 H 0.132667 39 C -0.309544 40 H 0.125325 41 H 0.112174 42 H 0.112482 43 S 0.100519 44 S 0.085051 45 C -0.344664 46 C -0.334585 47 H 0.154956 48 H 0.155827 49 H 0.156166 50 H 0.159876 51 H 0.108102 52 H 0.121410 53 H 0.102831 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007587 2 C 0.084835 5 C -0.036496 6 C 0.452134 7 C -0.000674 8 C -0.089043 9 C 0.013595 10 C 0.078234 11 O -0.516215 12 C 0.120479 14 C 0.034445 16 C -0.008196 17 C 0.010120 18 C 0.035374 23 C 0.003064 25 C -0.008458 30 C 0.009974 31 C -0.014363 39 C -0.309544 43 S 0.100519 44 S 0.085051 45 C -0.033881 46 C -0.018543 Electronic spatial extent (au): = 7494.6155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3996 Y= -2.7745 Z= -0.5334 Tot= 4.4204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -150.9545 YY= -152.5863 ZZ= -157.6412 XY= 1.9679 XZ= -4.1079 YZ= 3.3294 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.7728 YY= 1.1410 ZZ= -3.9139 XY= 1.9679 XZ= -4.1079 YZ= 3.3294 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 51.3089 YYY= -30.5907 ZZZ= -9.5259 XYY= 53.2090 XXY= -55.0231 XXZ= -16.3282 XZZ= -8.9940 YZZ= 10.0101 YYZ= 1.3056 XYZ= -10.2626 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5941.8842 YYYY= -2708.0189 ZZZZ= -1333.8199 XXXY= -149.6082 XXXZ= -53.2549 YYYX= -9.7617 YYYZ= 18.0406 ZZZX= 8.1735 ZZZY= 0.9285 XXYY= -1424.2898 XXZZ= -1266.8512 YYZZ= -676.3695 XXYZ= 7.7176 YYXZ= -22.3887 ZZXY= -7.8610 N-N= 2.562385276651D+03 E-N=-8.999408557765D+03 KE= 1.640940606557D+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 0.005817650 0.015242734 0.005204689 2 6 0.006723806 0.005166351 -0.015917645 3 1 -0.000388875 -0.006378173 -0.001898600 4 1 0.002832432 -0.004574921 -0.002849077 5 6 -0.014399867 0.011521212 -0.008437018 6 6 -0.019622531 -0.010612982 -0.003912969 7 6 0.005663490 0.002365161 -0.001233988 8 6 -0.000616328 -0.011412468 0.003590565 9 6 -0.001601054 0.001940940 -0.002378722 10 6 -0.002695021 -0.008530050 -0.007904246 11 8 0.026042467 0.006867650 0.000019320 12 6 -0.000943365 0.003012294 -0.017311760 13 1 0.005417431 0.004965283 0.006307638 14 6 -0.000137018 -0.011321595 0.013043431 15 1 -0.003430050 -0.002382541 0.000489627 16 6 -0.003241483 -0.008913107 0.008150380 17 6 0.000792313 -0.002810039 -0.003461400 18 6 -0.000495657 -0.008905313 -0.002360404 19 1 0.000943449 -0.000522547 0.002790686 20 1 -0.000222725 -0.000939883 0.001155776 21 1 -0.002244719 0.007113326 0.002437665 22 1 0.000206162 0.002800198 0.002536204 23 6 0.001755537 0.005721787 -0.000534194 24 1 -0.001782440 0.001862513 -0.002664134 25 6 -0.001190639 -0.006097503 0.007015390 26 1 -0.000873564 -0.000760202 -0.001907618 27 1 -0.002123960 0.000133576 -0.001819875 28 1 0.001620148 0.001897491 -0.002895794 29 1 0.001005493 0.001908303 -0.000157019 30 6 -0.004243353 0.008200659 0.003280577 31 6 0.002600340 0.008297611 -0.005037470 32 1 0.000335118 -0.002295372 -0.003639352 33 1 -0.000596627 0.000619130 0.000444418 34 1 0.000524313 -0.002086055 -0.001251452 35 1 0.000242369 -0.003735637 0.000639066 36 1 0.002219838 -0.000151451 0.000774096 37 1 0.000525264 -0.000908423 0.002974483 38 1 -0.004447829 0.002477825 -0.000312937 39 6 0.001440556 -0.003538681 -0.004481876 40 1 -0.002344864 -0.007536198 0.000296257 41 1 -0.001642403 0.002417705 0.002433492 42 1 0.000825094 0.006816492 0.003946604 43 16 -0.010363273 -0.007744950 0.010916898 44 16 -0.003090666 0.016302520 -0.004819079 45 6 0.005398396 0.003006589 0.011653103 46 6 0.005792208 -0.005229355 -0.001079104 47 1 -0.002701901 -0.002770520 -0.000140715 48 1 0.002051362 0.000217489 -0.002173211 49 1 -0.000419297 -0.000460986 0.002341487 50 1 -0.001329062 0.003003734 -0.001706677 51 1 0.000966576 0.000986054 0.002091737 52 1 0.002997750 -0.002329818 0.004905657 53 1 0.002449010 -0.001915857 0.002847091 ------------------------------------------------------------------- Cartesian Forces: Max 0.026042467 RMS 0.005776461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025199912 RMS 0.003348687 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 0.00251 0.00284 0.00346 Eigenvalues --- 0.00353 0.00431 0.00433 0.00507 0.00761 Eigenvalues --- 0.00792 0.00915 0.01131 0.01536 0.01630 Eigenvalues --- 0.01775 0.02073 0.02542 0.02656 0.02798 Eigenvalues --- 0.03267 0.03414 0.03612 0.03932 0.04027 Eigenvalues --- 0.04143 0.04161 0.04257 0.04521 0.04602 Eigenvalues --- 0.04815 0.04855 0.04906 0.04977 0.05004 Eigenvalues --- 0.05008 0.05052 0.05133 0.05149 0.05293 Eigenvalues --- 0.05336 0.05370 0.05460 0.05461 0.05492 Eigenvalues --- 0.05798 0.05871 0.05898 0.06050 0.06245 Eigenvalues --- 0.06419 0.06721 0.06833 0.07106 0.07246 Eigenvalues --- 0.07893 0.07969 0.08329 0.08604 0.08681 Eigenvalues --- 0.08724 0.09121 0.09602 0.09751 0.09824 Eigenvalues --- 0.10016 0.10238 0.10517 0.10677 0.10809 Eigenvalues --- 0.11055 0.11384 0.11859 0.12065 0.12411 Eigenvalues --- 0.13273 0.13867 0.14964 0.15551 0.15775 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.17738 Eigenvalues --- 0.18083 0.18744 0.18870 0.20328 0.20883 Eigenvalues --- 0.21190 0.21997 0.22344 0.22755 0.23096 Eigenvalues --- 0.24252 0.24313 0.24741 0.24758 0.24974 Eigenvalues --- 0.25401 0.25570 0.25800 0.26003 0.26033 Eigenvalues --- 0.26835 0.27448 0.27998 0.28616 0.28621 Eigenvalues --- 0.29128 0.29455 0.29840 0.30077 0.30703 Eigenvalues --- 0.32291 0.33162 0.33713 0.33741 0.33773 Eigenvalues --- 0.33820 0.33838 0.33920 0.33990 0.33998 Eigenvalues --- 0.34011 0.34065 0.34087 0.34105 0.34112 Eigenvalues --- 0.34129 0.34137 0.34148 0.34166 0.34211 Eigenvalues --- 0.34214 0.34289 0.34324 0.34358 0.34438 Eigenvalues --- 0.34441 0.34825 0.35088 0.35238 0.35350 Eigenvalues --- 0.35636 0.53893 0.86864 RFO step: Lambda=-2.43916055D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13513735 RMS(Int)= 0.00296215 Iteration 2 RMS(Cart)= 0.00799121 RMS(Int)= 0.00041551 Iteration 3 RMS(Cart)= 0.00002679 RMS(Int)= 0.00041542 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00041542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99023 -0.00175 0.00000 -0.00936 -0.00927 2.98097 R2 2.06597 -0.00061 0.00000 -0.00165 -0.00165 2.06432 R3 2.07769 -0.00181 0.00000 -0.00502 -0.00502 2.07267 R4 2.82484 0.00489 0.00000 0.01365 0.01378 2.83862 R5 3.04501 -0.00735 0.00000 -0.03289 -0.03261 3.01240 R6 2.99902 -0.00955 0.00000 -0.03736 -0.03725 2.96177 R7 2.08768 -0.00474 0.00000 -0.01333 -0.01333 2.07435 R8 2.97919 -0.00540 0.00000 -0.02003 -0.01987 2.95932 R9 2.96651 -0.00726 0.00000 -0.02550 -0.02550 2.94100 R10 2.94671 -0.00070 0.00000 -0.00137 -0.00114 2.94557 R11 2.84718 0.00650 0.00000 0.01956 0.02003 2.86720 R12 2.34413 -0.02520 0.00000 -0.02822 -0.02822 2.31591 R13 2.04654 0.00584 0.00000 0.01534 0.01534 2.06189 R14 2.97342 -0.00212 0.00000 -0.00568 -0.00567 2.96774 R15 2.07636 -0.00131 0.00000 -0.00362 -0.00362 2.07273 R16 2.54047 -0.00314 0.00000 -0.00532 -0.00567 2.53479 R17 2.05111 0.00085 0.00000 0.00225 0.00225 2.05335 R18 2.05960 0.00158 0.00000 0.00424 0.00424 2.06384 R19 2.07333 -0.00384 0.00000 -0.01054 -0.01054 2.06280 R20 2.07183 -0.00123 0.00000 -0.00338 -0.00338 2.06845 R21 2.87356 0.00374 0.00000 0.01240 0.01200 2.88556 R22 2.90890 0.00223 0.00000 0.00652 0.00625 2.91514 R23 2.07818 -0.00150 0.00000 -0.00414 -0.00414 2.07404 R24 2.07603 -0.00338 0.00000 -0.00933 -0.00933 2.06670 R25 2.87422 0.00052 0.00000 -0.00024 -0.00040 2.87381 R26 2.87911 0.00071 0.00000 0.00198 0.00189 2.88100 R27 2.92861 -0.00142 0.00000 -0.00074 -0.00054 2.92807 R28 2.07142 -0.00029 0.00000 -0.00079 -0.00079 2.07064 R29 2.97060 0.00071 0.00000 0.00164 0.00122 2.97182 R30 2.90389 0.01189 0.00000 0.04061 0.04069 2.94459 R31 2.07051 -0.00144 0.00000 -0.00393 -0.00393 2.06658 R32 2.07100 -0.00118 0.00000 -0.00324 -0.00324 2.06776 R33 2.86431 0.00668 0.00000 0.02182 0.02173 2.88603 R34 2.06846 0.00241 0.00000 0.00656 0.00656 2.07502 R35 2.07220 -0.00012 0.00000 -0.00033 -0.00033 2.07187 R36 2.07466 -0.00216 0.00000 -0.00595 -0.00595 2.06871 R37 2.07714 -0.00118 0.00000 -0.00325 -0.00325 2.07389 R38 2.05532 0.00197 0.00000 0.00524 0.00524 2.06057 R39 2.06975 0.00102 0.00000 0.00277 0.00277 2.07252 R40 2.93361 -0.00067 0.00000 -0.00223 -0.00223 2.93138 R41 2.07311 -0.00215 0.00000 -0.00590 -0.00590 2.06721 R42 2.07154 0.00032 0.00000 0.00088 0.00088 2.07241 R43 2.06592 -0.00041 0.00000 -0.00112 -0.00112 2.06480 R44 2.90812 -0.00245 0.00000 -0.00788 -0.00788 2.90024 R45 2.05291 -0.00031 0.00000 -0.00084 -0.00084 2.05207 R46 2.07112 -0.00167 0.00000 -0.00456 -0.00456 2.06656 R47 2.07348 -0.00063 0.00000 -0.00174 -0.00174 2.07174 R48 3.50155 0.01254 0.00000 0.04910 0.04960 3.55115 R49 3.53212 0.00522 0.00000 0.01752 0.01808 3.55020 R50 3.42551 0.00691 0.00000 0.02839 0.02805 3.45355 R51 3.41002 0.00936 0.00000 0.03332 0.03298 3.44300 R52 2.85412 0.00711 0.00000 0.02286 0.02238 2.87650 R53 2.06786 0.00048 0.00000 0.00132 0.00132 2.06918 R54 2.07081 -0.00120 0.00000 -0.00328 -0.00328 2.06752 R55 2.06971 -0.00080 0.00000 -0.00218 -0.00218 2.06753 R56 2.06731 0.00008 0.00000 0.00022 0.00022 2.06752 A1 1.94301 -0.00295 0.00000 -0.03693 -0.03810 1.90490 A2 1.88343 -0.00310 0.00000 -0.01332 -0.01301 1.87042 A3 2.02870 -0.00347 0.00000 -0.02721 -0.02699 2.00171 A4 1.81271 0.00148 0.00000 0.02021 0.01957 1.83227 A5 1.92182 0.00195 0.00000 0.00010 -0.00173 1.92009 A6 1.85896 0.00702 0.00000 0.06774 0.06727 1.92623 A7 2.09831 0.00206 0.00000 -0.01379 -0.01522 2.08309 A8 1.97547 -0.00925 0.00000 -0.04634 -0.04688 1.92859 A9 1.75648 0.00379 0.00000 0.05145 0.05224 1.80872 A10 2.05594 0.00525 0.00000 0.01154 0.00949 2.06543 A11 1.73567 -0.00236 0.00000 0.00226 0.00216 1.73782 A12 1.74178 0.00205 0.00000 0.03194 0.03257 1.77435 A13 2.15310 0.00021 0.00000 -0.01165 -0.01194 2.14115 A14 1.87151 -0.00253 0.00000 -0.00735 -0.00762 1.86389 A15 1.93992 -0.00012 0.00000 -0.00781 -0.00765 1.93227 A16 1.82559 0.00283 0.00000 0.02839 0.02891 1.85450 A17 1.83143 -0.00306 0.00000 -0.02402 -0.02533 1.80611 A18 1.81166 0.00366 0.00000 0.03379 0.03402 1.84568 A19 2.13617 0.00180 0.00000 0.00751 0.00821 2.14438 A20 2.09242 -0.01213 0.00000 -0.04657 -0.04697 2.04545 A21 2.04463 0.01023 0.00000 0.03532 0.03465 2.07927 A22 1.85780 0.00180 0.00000 0.02473 0.02524 1.88304 A23 2.09682 0.00692 0.00000 0.02982 0.02997 2.12679 A24 1.86153 -0.00271 0.00000 -0.02068 -0.02059 1.84094 A25 1.93370 -0.00706 0.00000 -0.03973 -0.04010 1.89359 A26 1.80858 0.00418 0.00000 0.03391 0.03356 1.84214 A27 1.88336 -0.00315 0.00000 -0.02553 -0.02553 1.85783 A28 2.19017 0.00068 0.00000 0.00219 0.00193 2.19210 A29 1.99753 0.00293 0.00000 0.01808 0.01814 2.01567 A30 2.07637 -0.00339 0.00000 -0.01549 -0.01558 2.06079 A31 1.96987 -0.00051 0.00000 -0.00380 -0.00387 1.96600 A32 1.94749 -0.00514 0.00000 -0.02687 -0.02702 1.92046 A33 1.94811 -0.00399 0.00000 -0.02165 -0.02181 1.92630 A34 1.85977 0.00311 0.00000 0.01681 0.01674 1.87651 A35 1.87568 0.00223 0.00000 0.01029 0.01021 1.88589 A36 1.85655 0.00516 0.00000 0.02990 0.02966 1.88622 A37 1.95890 -0.00087 0.00000 -0.00496 -0.00515 1.95375 A38 1.87829 0.00086 0.00000 0.01099 0.01083 1.88912 A39 1.90262 0.00457 0.00000 0.03481 0.03474 1.93735 A40 1.92214 -0.00124 0.00000 -0.01650 -0.01661 1.90553 A41 1.95461 -0.00420 0.00000 -0.03675 -0.03645 1.91816 A42 1.84214 0.00122 0.00000 0.01566 0.01475 1.85689 A43 2.22196 -0.00291 0.00000 -0.00916 -0.00965 2.21231 A44 2.10208 0.00477 0.00000 0.03237 0.03310 2.13519 A45 1.87403 -0.00147 0.00000 -0.01309 -0.01362 1.86041 A46 1.82644 -0.00252 0.00000 -0.01640 -0.01630 1.81014 A47 1.90730 0.00342 0.00000 0.02274 0.02272 1.93003 A48 2.07790 -0.00424 0.00000 -0.02713 -0.02772 2.05019 A49 1.93405 0.00099 0.00000 0.02480 0.02475 1.95880 A50 1.77086 0.00311 0.00000 -0.00113 -0.00174 1.76912 A51 1.93714 -0.00069 0.00000 -0.00179 -0.00138 1.93576 A52 1.80236 -0.00481 0.00000 -0.02046 -0.02028 1.78209 A53 1.94444 0.00033 0.00000 -0.00034 -0.00023 1.94420 A54 1.97661 0.00032 0.00000 -0.01412 -0.01423 1.96239 A55 1.93912 0.00332 0.00000 0.02470 0.02455 1.96367 A56 1.95320 0.00149 0.00000 0.00453 0.00407 1.95727 A57 1.85073 -0.00048 0.00000 0.00637 0.00621 1.85694 A58 1.90708 -0.00173 0.00000 0.00142 0.00078 1.90786 A59 1.95443 -0.00130 0.00000 -0.02130 -0.02108 1.93335 A60 1.90122 0.00149 0.00000 0.01298 0.01294 1.91415 A61 1.93616 0.00082 0.00000 -0.00330 -0.00342 1.93274 A62 1.90242 0.00137 0.00000 0.01375 0.01394 1.91635 A63 1.86121 -0.00050 0.00000 -0.00231 -0.00230 1.85891 A64 1.99528 -0.00175 0.00000 -0.00212 -0.00215 1.99313 A65 1.93472 -0.00434 0.00000 -0.03936 -0.03939 1.89533 A66 1.91498 -0.00134 0.00000 -0.02018 -0.02012 1.89486 A67 1.89060 0.00528 0.00000 0.03711 0.03696 1.92756 A68 1.88174 0.00183 0.00000 0.01690 0.01681 1.89855 A69 1.83930 0.00071 0.00000 0.01053 0.00936 1.84866 A70 1.80744 0.00174 0.00000 0.00261 0.00249 1.80992 A71 1.98576 -0.00332 0.00000 -0.02492 -0.02491 1.96085 A72 1.92859 -0.00037 0.00000 -0.00278 -0.00281 1.92578 A73 1.94154 0.00189 0.00000 0.01287 0.01288 1.95443 A74 1.92991 0.00017 0.00000 0.01486 0.01482 1.94473 A75 1.87135 -0.00004 0.00000 -0.00152 -0.00184 1.86951 A76 1.93168 -0.00470 0.00000 -0.02675 -0.02680 1.90488 A77 1.92760 0.00210 0.00000 0.01126 0.01129 1.93889 A78 2.00077 -0.00195 0.00000 -0.00914 -0.00919 1.99158 A79 1.88174 0.00085 0.00000 0.00177 0.00182 1.88355 A80 1.84358 0.00378 0.00000 0.02085 0.02073 1.86431 A81 1.87287 0.00023 0.00000 0.00349 0.00351 1.87639 A82 1.64289 0.00077 0.00000 -0.00690 -0.00665 1.63624 A83 1.94378 0.00502 0.00000 0.03801 0.03799 1.98177 A84 2.09068 -0.00659 0.00000 -0.03846 -0.03834 2.05235 A85 1.97237 -0.00620 0.00000 -0.04581 -0.04541 1.92696 A86 1.99243 0.00366 0.00000 0.02694 0.02694 2.01937 A87 1.82529 0.00260 0.00000 0.02000 0.02024 1.84553 A88 2.00682 -0.00105 0.00000 -0.00419 -0.00426 2.00256 A89 1.92903 -0.00200 0.00000 -0.01617 -0.01631 1.91271 A90 1.93496 -0.00241 0.00000 -0.00922 -0.00927 1.92569 A91 1.88028 0.00071 0.00000 -0.00249 -0.00264 1.87764 A92 1.83160 0.00352 0.00000 0.02858 0.02860 1.86021 A93 1.87426 0.00173 0.00000 0.00635 0.00622 1.88048 A94 1.96688 -0.00115 0.00000 -0.00933 -0.00860 1.95828 A95 2.02512 -0.00362 0.00000 -0.03635 -0.03658 1.98854 A96 1.90235 -0.00522 0.00000 -0.04293 -0.04319 1.85916 A97 1.85883 0.00306 0.00000 0.03325 0.03244 1.89127 A98 1.84411 0.00540 0.00000 0.05292 0.05211 1.89622 A99 1.85506 0.00269 0.00000 0.01292 0.01104 1.86611 A100 1.72629 -0.00173 0.00000 -0.00789 -0.00673 1.71956 A101 1.69143 -0.00364 0.00000 -0.01948 -0.01840 1.67304 A102 1.89531 -0.00078 0.00000 -0.00640 -0.00670 1.88861 A103 1.91023 -0.00208 0.00000 -0.01870 -0.01841 1.89182 A104 1.90111 0.00205 0.00000 0.01410 0.01401 1.91512 A105 1.93467 0.00346 0.00000 0.01681 0.01680 1.95147 A106 1.94674 -0.00357 0.00000 -0.01705 -0.01688 1.92986 A107 1.87535 0.00092 0.00000 0.01114 0.01120 1.88655 A108 1.85478 0.00269 0.00000 0.01602 0.01556 1.87034 A109 1.91661 0.00058 0.00000 0.00945 0.00952 1.92613 A110 1.91918 -0.00296 0.00000 -0.02548 -0.02516 1.89401 A111 1.95374 -0.00152 0.00000 -0.01334 -0.01305 1.94069 A112 1.93787 -0.00003 0.00000 0.00511 0.00507 1.94294 A113 1.88193 0.00115 0.00000 0.00757 0.00756 1.88948 D1 2.38483 -0.00035 0.00000 -0.01750 -0.01650 2.36833 D2 -0.17709 0.00140 0.00000 0.06167 0.06103 -0.11606 D3 -2.02003 0.00010 0.00000 0.01450 0.01509 -2.00495 D4 -1.91990 -0.00188 0.00000 -0.02014 -0.01958 -1.93948 D5 1.80137 -0.00013 0.00000 0.05904 0.05794 1.85931 D6 -0.04157 -0.00143 0.00000 0.01186 0.01201 -0.02957 D7 0.16560 0.00259 0.00000 0.03961 0.03960 0.20520 D8 -2.39632 0.00434 0.00000 0.11879 0.11712 -2.27919 D9 2.04393 0.00305 0.00000 0.07161 0.07119 2.11511 D10 1.64794 -0.00004 0.00000 0.01724 0.01738 1.66532 D11 -1.28142 -0.00091 0.00000 -0.00730 -0.00744 -1.28886 D12 -0.58175 0.00525 0.00000 0.09180 0.09204 -0.48971 D13 2.77208 0.00438 0.00000 0.06726 0.06722 2.83930 D14 -2.53654 -0.00099 0.00000 0.03338 0.03302 -2.50352 D15 0.81729 -0.00186 0.00000 0.00884 0.00820 0.82549 D16 -0.88106 0.00010 0.00000 -0.01343 -0.01349 -0.89455 D17 1.23678 0.00185 0.00000 0.01093 0.01105 1.24783 D18 -3.07742 0.00472 0.00000 0.04295 0.04324 -3.03418 D19 1.65502 -0.00640 0.00000 -0.11510 -0.11573 1.53929 D20 -2.51033 -0.00466 0.00000 -0.09074 -0.09119 -2.60153 D21 -0.54134 -0.00178 0.00000 -0.05872 -0.05901 -0.60035 D22 -2.77076 -0.00367 0.00000 -0.07235 -0.07254 -2.84330 D23 -0.65292 -0.00193 0.00000 -0.04799 -0.04801 -0.70093 D24 1.31607 0.00095 0.00000 -0.01596 -0.01582 1.30025 D25 -3.11682 -0.00147 0.00000 -0.02283 -0.02224 -3.13907 D26 1.01690 -0.00176 0.00000 -0.03103 -0.03002 0.98688 D27 -1.07546 0.00116 0.00000 0.00945 0.00926 -1.06620 D28 0.58931 0.00121 0.00000 0.06269 0.06296 0.65227 D29 -1.56016 0.00093 0.00000 0.05450 0.05519 -1.50497 D30 2.63067 0.00385 0.00000 0.09498 0.09447 2.72514 D31 -1.26456 0.00101 0.00000 0.03705 0.03694 -1.22762 D32 2.86916 0.00073 0.00000 0.02885 0.02916 2.89832 D33 0.77681 0.00365 0.00000 0.06933 0.06844 0.84524 D34 -0.49517 0.00083 0.00000 -0.00404 -0.00442 -0.49959 D35 2.80203 0.00071 0.00000 0.02208 0.02130 2.82333 D36 -2.63401 0.00155 0.00000 -0.01213 -0.01227 -2.64628 D37 0.66319 0.00143 0.00000 0.01398 0.01345 0.67664 D38 1.74782 -0.00239 0.00000 -0.05096 -0.05067 1.69714 D39 -1.23817 -0.00251 0.00000 -0.02484 -0.02495 -1.26312 D40 -1.21405 0.00041 0.00000 0.01381 0.01392 -1.20014 D41 2.97542 0.00043 0.00000 0.01397 0.01413 2.98955 D42 0.90073 0.00001 0.00000 0.00861 0.00868 0.90941 D43 1.09875 0.00092 0.00000 0.01356 0.01350 1.11225 D44 -0.99496 0.00093 0.00000 0.01372 0.01371 -0.98125 D45 -3.06966 0.00052 0.00000 0.00836 0.00826 -3.06139 D46 3.01453 -0.00009 0.00000 0.00971 0.00965 3.02418 D47 0.92082 -0.00008 0.00000 0.00987 0.00986 0.93068 D48 -1.15387 -0.00049 0.00000 0.00451 0.00441 -1.14946 D49 0.79013 -0.00047 0.00000 0.01275 0.01304 0.80317 D50 2.93294 0.00184 0.00000 0.02957 0.02959 2.96252 D51 -1.32597 -0.00064 0.00000 0.00733 0.00768 -1.31829 D52 -1.57507 0.00187 0.00000 0.05399 0.05389 -1.52118 D53 0.56773 0.00418 0.00000 0.07081 0.07043 0.63817 D54 2.59201 0.00170 0.00000 0.04858 0.04853 2.64054 D55 2.79664 -0.00149 0.00000 0.01896 0.01911 2.81576 D56 -1.34374 0.00082 0.00000 0.03578 0.03566 -1.30808 D57 0.68054 -0.00165 0.00000 0.01355 0.01375 0.69429 D58 -0.08140 0.00426 0.00000 0.06227 0.06229 -0.01911 D59 2.13208 0.00158 0.00000 0.05369 0.05442 2.18650 D60 -2.00408 -0.00007 0.00000 0.02227 0.02261 -1.98147 D61 2.90861 0.00251 0.00000 0.02998 0.02919 2.93780 D62 -1.16110 -0.00017 0.00000 0.02141 0.02133 -1.13977 D63 0.98593 -0.00181 0.00000 -0.01002 -0.01048 0.97545 D64 -2.51396 -0.00021 0.00000 0.00038 0.00002 -2.51393 D65 1.69721 -0.00168 0.00000 -0.03081 -0.03118 1.66603 D66 -0.55317 -0.00027 0.00000 -0.02651 -0.02660 -0.57977 D67 -0.33593 0.00152 0.00000 0.02336 0.02288 -0.31305 D68 -2.40796 0.00005 0.00000 -0.00783 -0.00832 -2.41628 D69 1.62485 0.00146 0.00000 -0.00353 -0.00374 1.62111 D70 1.63278 0.00114 0.00000 0.02929 0.02931 1.66209 D71 -0.43924 -0.00033 0.00000 -0.00190 -0.00189 -0.44114 D72 -2.68962 0.00108 0.00000 0.00241 0.00268 -2.68694 D73 0.19766 -0.00299 0.00000 -0.04581 -0.04601 0.15165 D74 -2.45590 -0.00385 0.00000 -0.07079 -0.07103 -2.52693 D75 3.11828 -0.00137 0.00000 -0.01645 -0.01683 3.10145 D76 0.46472 -0.00222 0.00000 -0.04144 -0.04185 0.42287 D77 1.11993 -0.00081 0.00000 -0.01964 -0.01996 1.09997 D78 -1.03234 0.00026 0.00000 -0.00188 -0.00208 -1.03441 D79 -3.08665 0.00071 0.00000 0.00549 0.00530 -3.08135 D80 -0.99766 0.00070 0.00000 -0.00339 -0.00332 -1.00097 D81 3.13327 0.00177 0.00000 0.01437 0.01456 -3.13536 D82 1.07895 0.00221 0.00000 0.02174 0.02194 1.10089 D83 -2.98747 -0.00347 0.00000 -0.04486 -0.04524 -3.03271 D84 1.14345 -0.00240 0.00000 -0.02710 -0.02736 1.11609 D85 -0.91087 -0.00195 0.00000 -0.01974 -0.01998 -0.93085 D86 -0.86544 0.00009 0.00000 -0.02128 -0.02121 -0.88664 D87 1.37413 -0.00306 0.00000 -0.04943 -0.05002 1.32410 D88 -2.94107 0.00365 0.00000 0.00260 0.00352 -2.93755 D89 1.22680 -0.00024 0.00000 -0.02189 -0.02208 1.20471 D90 -2.81682 -0.00339 0.00000 -0.05005 -0.05090 -2.86773 D91 -0.84883 0.00332 0.00000 0.00198 0.00264 -0.84619 D92 -3.01221 -0.00211 0.00000 -0.03574 -0.03573 -3.04795 D93 -0.77265 -0.00527 0.00000 -0.06390 -0.06455 -0.83720 D94 1.19534 0.00145 0.00000 -0.01187 -0.01101 1.18433 D95 -2.28179 -0.00197 0.00000 -0.01329 -0.01324 -2.29503 D96 -0.17172 -0.00033 0.00000 -0.00943 -0.00944 -0.18116 D97 1.93436 -0.00297 0.00000 -0.03079 -0.03063 1.90373 D98 0.42241 0.00030 0.00000 0.01952 0.01941 0.44183 D99 2.53248 0.00194 0.00000 0.02338 0.02322 2.55569 D100 -1.64462 -0.00069 0.00000 0.00203 0.00202 -1.64260 D101 1.91290 0.00011 0.00000 -0.01072 -0.01070 1.90220 D102 -2.33376 -0.00501 0.00000 -0.05426 -0.05427 -2.38803 D103 -0.19788 -0.00212 0.00000 -0.02249 -0.02299 -0.22087 D104 -0.82723 0.00018 0.00000 -0.02948 -0.02950 -0.85672 D105 1.20930 -0.00494 0.00000 -0.07301 -0.07307 1.13623 D106 -2.93801 -0.00206 0.00000 -0.04124 -0.04179 -2.97979 D107 1.46230 -0.00398 0.00000 -0.05404 -0.05409 1.40821 D108 -2.73825 -0.00270 0.00000 -0.03695 -0.03705 -2.77530 D109 -0.65369 -0.00286 0.00000 -0.03876 -0.03901 -0.69270 D110 -2.76707 -0.00088 0.00000 -0.02426 -0.02426 -2.79132 D111 -0.68443 0.00040 0.00000 -0.00717 -0.00722 -0.69165 D112 1.40013 0.00024 0.00000 -0.00898 -0.00918 1.39095 D113 -0.70915 0.00042 0.00000 -0.01624 -0.01594 -0.72508 D114 1.37349 0.00169 0.00000 0.00085 0.00110 1.37459 D115 -2.82514 0.00154 0.00000 -0.00096 -0.00086 -2.82600 D116 -1.07299 0.00567 0.00000 0.07085 0.07066 -1.00234 D117 -3.08561 0.00139 0.00000 0.04453 0.04398 -3.04163 D118 1.11442 -0.00008 0.00000 0.03269 0.03240 1.14682 D119 0.91786 0.00273 0.00000 0.03702 0.03714 0.95501 D120 -1.09476 -0.00156 0.00000 0.01071 0.01047 -1.08429 D121 3.10527 -0.00302 0.00000 -0.00114 -0.00111 3.10416 D122 2.97355 0.00525 0.00000 0.06428 0.06422 3.03777 D123 0.96093 0.00097 0.00000 0.03796 0.03754 0.99847 D124 -1.12223 -0.00050 0.00000 0.02612 0.02597 -1.09626 D125 0.18825 -0.00080 0.00000 -0.00250 -0.00262 0.18563 D126 -1.95143 0.00109 0.00000 0.01888 0.01888 -1.93255 D127 2.25438 -0.00018 0.00000 0.00279 0.00267 2.25705 D128 -1.89806 -0.00004 0.00000 -0.00239 -0.00235 -1.90040 D129 2.24545 0.00186 0.00000 0.01899 0.01915 2.26460 D130 0.16807 0.00058 0.00000 0.00290 0.00294 0.17102 D131 2.32002 -0.00262 0.00000 -0.02981 -0.02991 2.29011 D132 0.18033 -0.00073 0.00000 -0.00843 -0.00841 0.17193 D133 -1.89704 -0.00200 0.00000 -0.02452 -0.02461 -1.92165 D134 -1.09398 0.00106 0.00000 0.02190 0.02175 -1.07223 D135 3.02263 0.00389 0.00000 0.04617 0.04641 3.06905 D136 1.04036 -0.00047 0.00000 0.00706 0.00683 1.04719 D137 1.06908 -0.00123 0.00000 -0.00635 -0.00656 1.06252 D138 -1.09749 0.00160 0.00000 0.01792 0.01810 -1.07939 D139 -3.07977 -0.00276 0.00000 -0.02120 -0.02148 -3.10125 D140 3.11334 -0.00053 0.00000 -0.00275 -0.00291 3.11043 D141 0.94677 0.00230 0.00000 0.02151 0.02175 0.96853 D142 -1.03550 -0.00206 0.00000 -0.01760 -0.01783 -1.05333 D143 1.31691 -0.00107 0.00000 -0.00139 -0.00058 1.31632 D144 3.14058 -0.00062 0.00000 -0.01271 -0.01291 3.12767 D145 -0.96544 0.00197 0.00000 0.00682 0.00635 -0.95909 D146 -2.88376 -0.00168 0.00000 -0.00905 -0.00830 -2.89206 D147 -1.06008 -0.00122 0.00000 -0.02038 -0.02063 -1.08071 D148 1.11708 0.00136 0.00000 -0.00085 -0.00137 1.11571 D149 -0.76584 -0.00117 0.00000 -0.00241 -0.00169 -0.76753 D150 1.05784 -0.00071 0.00000 -0.01374 -0.01402 1.04382 D151 -3.04818 0.00187 0.00000 0.00579 0.00524 -3.04294 D152 0.70797 -0.00027 0.00000 0.00559 0.00562 0.71359 D153 2.84116 -0.00168 0.00000 -0.01352 -0.01345 2.82771 D154 -1.36581 -0.00235 0.00000 -0.02189 -0.02178 -1.38758 D155 -1.21795 0.00039 0.00000 0.02050 0.02083 -1.19712 D156 0.91524 -0.00101 0.00000 0.00139 0.00176 0.91700 D157 2.99146 -0.00168 0.00000 -0.00698 -0.00657 2.98489 D158 2.90088 0.00407 0.00000 0.04717 0.04669 2.94756 D159 -1.24912 0.00267 0.00000 0.02806 0.02762 -1.22150 D160 0.82710 0.00200 0.00000 0.01969 0.01929 0.84639 D161 -2.10831 0.00342 0.00000 0.04922 0.04901 -2.05930 D162 1.96991 0.00506 0.00000 0.06064 0.06086 2.03077 D163 0.00947 -0.00357 0.00000 -0.01945 -0.01970 -0.01023 D164 2.60208 -0.00303 0.00000 -0.04669 -0.04638 2.55570 D165 -1.56315 -0.00410 0.00000 -0.05048 -0.05130 -1.61445 D166 0.40748 0.00285 0.00000 0.01555 0.01581 0.42328 D167 -0.53775 0.00312 0.00000 0.01718 0.01707 -0.52067 D168 -2.65189 0.00063 0.00000 0.01192 0.01172 -2.64017 D169 1.58559 -0.00046 0.00000 0.00104 0.00084 1.58643 D170 -0.78640 -0.00224 0.00000 -0.01378 -0.01437 -0.80078 D171 1.32995 -0.00213 0.00000 -0.01493 -0.01522 1.31473 D172 -2.88514 -0.00216 0.00000 -0.01537 -0.01556 -2.90071 D173 0.87593 0.00079 0.00000 0.00449 0.00428 0.88021 D174 -1.21645 -0.00076 0.00000 -0.00958 -0.00964 -1.22609 D175 2.96252 -0.00117 0.00000 -0.01367 -0.01383 2.94869 D176 2.97497 -0.00016 0.00000 -0.01236 -0.01252 2.96245 D177 0.88259 -0.00170 0.00000 -0.02643 -0.02644 0.85615 D178 -1.22163 -0.00212 0.00000 -0.03052 -0.03063 -1.25225 D179 -1.21925 0.00096 0.00000 0.00170 0.00155 -1.21769 D180 2.97156 -0.00058 0.00000 -0.01238 -0.01237 2.95919 D181 0.86734 -0.00100 0.00000 -0.01646 -0.01655 0.85079 Item Value Threshold Converged? Maximum Force 0.025200 0.000450 NO RMS Force 0.003349 0.000300 NO Maximum Displacement 0.666588 0.001800 NO RMS Displacement 0.138541 0.001200 NO Predicted change in Energy=-1.578917D-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 0.282880 -0.318909 1.776879 2 6 0 0.950358 0.812729 0.903811 3 1 0 0.702991 -1.286105 1.491652 4 1 0 0.608089 -0.162875 2.812682 5 6 0 0.034321 1.952428 0.268905 6 6 0 -1.248362 1.635767 -0.571817 7 6 0 -1.409955 0.361114 -1.378798 8 6 0 -1.216574 -0.367334 1.701421 9 6 0 -0.428176 2.863570 1.442798 10 6 0 2.796069 1.297498 -0.834473 11 8 0 -2.058157 2.543374 -0.721465 12 6 0 -1.932290 -1.157905 0.887799 13 1 0 -0.496617 -0.225058 -1.266002 14 6 0 -2.641749 -0.593221 -1.183143 15 1 0 -1.737361 0.423903 2.233774 16 6 0 -2.043509 -2.009444 -1.376213 17 6 0 1.783359 2.112053 -1.636074 18 6 0 0.870004 2.869526 -0.674600 19 1 0 1.196881 1.461376 -2.298176 20 1 0 2.310770 2.821889 -2.284177 21 1 0 0.183765 3.517255 -1.229504 22 1 0 1.483405 3.538845 -0.058027 23 6 0 -1.401589 -2.285686 0.016497 24 1 0 -3.422975 -0.369463 -1.918160 25 6 0 -4.355648 -1.793095 0.301267 26 1 0 -2.817770 -2.738059 -1.632287 27 1 0 -1.306631 -2.044911 -2.184331 28 1 0 -0.312261 -2.295537 -0.030920 29 1 0 -1.716017 -3.257064 0.416964 30 6 0 -3.248169 -0.707583 0.263338 31 6 0 -3.897101 0.568773 0.815814 32 1 0 -4.752571 -1.865195 1.318084 33 1 0 -5.185421 -1.533821 -0.367273 34 1 0 -4.010790 -2.792388 0.024936 35 1 0 -3.202286 1.374706 1.032391 36 1 0 -4.629514 0.948099 0.097770 37 1 0 -4.426938 0.352695 1.750957 38 1 0 -1.427303 0.679340 -2.428320 39 6 0 2.112281 0.221395 0.033933 40 1 0 1.505157 1.412010 1.637298 41 1 0 3.352704 1.984978 -0.184772 42 1 0 3.533410 0.830721 -1.493658 43 16 0 1.583585 -1.193487 -1.084071 44 16 0 3.378052 -0.474564 1.235149 45 6 0 2.639009 -2.506892 -0.376289 46 6 0 3.902194 -1.858224 0.171999 47 1 0 2.863668 -3.232239 -1.165176 48 1 0 2.097500 -3.027137 0.419413 49 1 0 4.543403 -1.495138 -0.636738 50 1 0 4.480196 -2.562387 0.777880 51 1 0 -1.124761 2.360061 2.116601 52 1 0 -0.931536 3.749956 1.052278 53 1 0 0.433754 3.194025 2.030993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3694110 0.2077373 0.1690870 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 2590.9907751926 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 = 2590.9073850391 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= 0.999932 0.007035 -0.005148 0.007700 Ang= 1.33 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25509168. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2900. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 1821 1266. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2900. Iteration 1 A^-1*A deviation from orthogonality is 2.67D-15 for 1635 929. Error on total polarization charges = 0.01103 SCF Done: E(RB3LYP) = -1651.85532690 A.U. after 11 cycles NFock= 11 Conv=0.72D-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 -0.002266634 0.009001609 0.003451198 2 6 0.002688963 0.001980887 -0.005351909 3 1 -0.002014411 -0.000646425 -0.001632274 4 1 -0.001168745 -0.000534114 0.000778572 5 6 -0.003109037 0.006157806 0.000006038 6 6 -0.001902260 -0.003946408 0.001267288 7 6 0.002229969 -0.000075134 -0.002286428 8 6 0.000916225 -0.002881459 0.000386810 9 6 -0.001192132 -0.000389317 -0.000852668 10 6 0.000123387 -0.002781145 -0.001003334 11 8 0.001108953 0.002171785 0.002868530 12 6 -0.000715757 0.002316707 -0.003160288 13 1 -0.004914338 0.001931071 -0.000164407 14 6 -0.000375198 -0.005581505 0.005395083 15 1 -0.000552639 -0.001361802 0.000256742 16 6 0.000775730 -0.002151854 0.002517486 17 6 -0.000890664 0.000426363 -0.000310856 18 6 0.001841054 -0.004388818 -0.001918612 19 1 0.000528554 -0.000087883 0.000063803 20 1 -0.000016231 0.000376578 0.000500520 21 1 -0.000081126 0.001985218 -0.000001079 22 1 0.001731693 0.000599327 0.000502440 23 6 0.000524860 0.003780233 0.004015719 24 1 -0.000906269 0.000695336 -0.001894788 25 6 0.001496297 0.000350120 0.002120039 26 1 0.001115667 0.000289864 -0.000814421 27 1 -0.000261118 -0.000014374 -0.001075039 28 1 -0.003114289 0.001048890 0.002007087 29 1 -0.000746796 0.000160856 0.000344409 30 6 -0.000675934 0.003254817 -0.000322347 31 6 0.000280747 0.002320188 -0.001311789 32 1 -0.000647241 0.000191796 -0.000053686 33 1 0.000304954 0.000028810 -0.001195662 34 1 -0.001072053 0.000451738 -0.001136880 35 1 0.000238075 -0.002494572 -0.000297286 36 1 -0.000786412 0.000067464 0.000046207 37 1 0.000398241 -0.000603221 0.000890208 38 1 -0.001050208 -0.000225968 -0.000898579 39 6 -0.000725868 -0.001727082 -0.003318101 40 1 0.001246977 -0.002916981 -0.000930554 41 1 -0.000906843 0.001816115 0.001015272 42 1 0.000687638 0.001407752 0.001233707 43 16 0.006601904 -0.008334030 -0.003326998 44 16 -0.000447521 -0.000909698 -0.000331733 45 6 0.003132984 0.002307560 0.002426262 46 6 0.003516155 -0.002761810 0.001275673 47 1 -0.000948441 -0.001088485 -0.001368925 48 1 -0.000121272 0.000296731 -0.000088419 49 1 -0.000490778 0.000070314 0.000322464 50 1 -0.000691364 0.001320362 -0.000614374 51 1 0.000818355 -0.000404217 0.000341782 52 1 0.000156814 0.000050098 0.000945950 53 1 0.000327382 -0.000550092 0.000682152 ------------------------------------------------------------------- Cartesian Forces: Max 0.009001609 RMS 0.002128955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015155269 RMS 0.002873141 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= -9.83D-03 DEPred=-1.58D-02 R= 6.22D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 5.0454D-01 1.6304D+00 Trust test= 6.22D-01 RLast= 5.43D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00251 0.00284 0.00352 Eigenvalues --- 0.00390 0.00439 0.00447 0.00523 0.00759 Eigenvalues --- 0.00812 0.00920 0.01313 0.01585 0.01639 Eigenvalues --- 0.01770 0.02130 0.02538 0.02782 0.02950 Eigenvalues --- 0.03296 0.03510 0.03617 0.03922 0.04023 Eigenvalues --- 0.04050 0.04227 0.04296 0.04573 0.04617 Eigenvalues --- 0.04716 0.04836 0.04921 0.04983 0.05047 Eigenvalues --- 0.05079 0.05102 0.05134 0.05257 0.05290 Eigenvalues --- 0.05343 0.05533 0.05560 0.05577 0.05593 Eigenvalues --- 0.05760 0.05873 0.05896 0.05949 0.06282 Eigenvalues --- 0.06438 0.06646 0.06777 0.07142 0.07738 Eigenvalues --- 0.07897 0.08022 0.08123 0.08437 0.08727 Eigenvalues --- 0.08880 0.09019 0.09336 0.09587 0.09778 Eigenvalues --- 0.09892 0.10290 0.10471 0.10722 0.10891 Eigenvalues --- 0.11022 0.11368 0.11800 0.11995 0.12333 Eigenvalues --- 0.13003 0.14198 0.14761 0.15365 0.15545 Eigenvalues --- 0.15849 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16034 0.17418 Eigenvalues --- 0.18104 0.18652 0.19190 0.20167 0.20626 Eigenvalues --- 0.21304 0.22027 0.22179 0.22889 0.23387 Eigenvalues --- 0.24109 0.24262 0.24717 0.24934 0.25326 Eigenvalues --- 0.25553 0.25728 0.25932 0.26034 0.26645 Eigenvalues --- 0.27447 0.27974 0.28463 0.28596 0.29141 Eigenvalues --- 0.29229 0.29616 0.29993 0.30407 0.32186 Eigenvalues --- 0.33051 0.33604 0.33706 0.33730 0.33781 Eigenvalues --- 0.33823 0.33907 0.33910 0.33983 0.33998 Eigenvalues --- 0.34039 0.34075 0.34085 0.34110 0.34111 Eigenvalues --- 0.34135 0.34144 0.34152 0.34209 0.34213 Eigenvalues --- 0.34224 0.34295 0.34336 0.34358 0.34440 Eigenvalues --- 0.34626 0.34836 0.35232 0.35287 0.35359 Eigenvalues --- 0.38845 0.53897 0.85346 RFO step: Lambda=-1.38383286D-02 EMin= 2.29903138D-03 Quartic linear search produced a step of -0.18714. Iteration 1 RMS(Cart)= 0.16738012 RMS(Int)= 0.00439068 Iteration 2 RMS(Cart)= 0.00997461 RMS(Int)= 0.00047470 Iteration 3 RMS(Cart)= 0.00006088 RMS(Int)= 0.00047446 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00047446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98097 0.00961 0.00173 0.01962 0.02151 3.00248 R2 2.06432 -0.00241 0.00031 -0.00647 -0.00616 2.05816 R3 2.07267 -0.00116 0.00094 -0.00652 -0.00558 2.06709 R4 2.83862 0.00368 -0.00258 0.02075 0.01788 2.85650 R5 3.01240 0.00312 0.00610 -0.01962 -0.01298 2.99942 R6 2.96177 0.01432 0.00697 0.01214 0.01890 2.98067 R7 2.07435 -0.00023 0.00249 -0.01113 -0.00863 2.06572 R8 2.95932 0.00670 0.00372 0.00380 0.00691 2.96623 R9 2.94100 -0.00158 0.00477 -0.02468 -0.01991 2.92109 R10 2.94557 0.00271 0.00021 0.00676 0.00705 2.95262 R11 2.86720 -0.00197 -0.00375 0.01537 0.01007 2.87727 R12 2.31591 -0.00223 0.00528 -0.02451 -0.01923 2.29668 R13 2.06189 -0.00488 -0.00287 0.00212 -0.00076 2.06113 R14 2.96774 0.00330 0.00106 0.00545 0.00625 2.97399 R15 2.07273 0.00051 0.00068 -0.00177 -0.00110 2.07164 R16 2.53479 0.00163 0.00106 -0.00374 -0.00157 2.53323 R17 2.05335 -0.00038 -0.00042 0.00100 0.00058 2.05394 R18 2.06384 -0.00037 -0.00079 0.00258 0.00179 2.06563 R19 2.06280 -0.00056 0.00197 -0.00961 -0.00764 2.05516 R20 2.06845 -0.00046 0.00063 -0.00368 -0.00305 2.06540 R21 2.88556 -0.00010 -0.00225 0.00898 0.00679 2.89235 R22 2.91514 -0.00207 -0.00117 -0.00060 -0.00182 2.91332 R23 2.07404 -0.00044 0.00077 -0.00425 -0.00347 2.07057 R24 2.06670 -0.00014 0.00175 -0.00773 -0.00599 2.06072 R25 2.87381 0.00120 0.00008 -0.00087 -0.00014 2.87367 R26 2.88100 -0.00063 -0.00035 0.00214 0.00147 2.88247 R27 2.92807 0.00174 0.00010 0.00673 0.00632 2.93440 R28 2.07064 -0.00017 0.00015 -0.00100 -0.00085 2.06978 R29 2.97182 0.00306 -0.00023 0.01023 0.01073 2.98255 R30 2.94459 0.00257 -0.00762 0.03648 0.02923 2.97381 R31 2.06658 -0.00115 0.00074 -0.00560 -0.00487 2.06171 R32 2.06776 -0.00003 0.00061 -0.00265 -0.00204 2.06572 R33 2.88603 -0.00184 -0.00407 0.01324 0.00939 2.89543 R34 2.07502 -0.00005 -0.00123 0.00512 0.00389 2.07891 R35 2.07187 -0.00061 0.00006 -0.00158 -0.00152 2.07036 R36 2.06871 -0.00084 0.00111 -0.00656 -0.00545 2.06326 R37 2.07389 0.00023 0.00061 -0.00208 -0.00147 2.07242 R38 2.06057 -0.00382 -0.00098 -0.00385 -0.00483 2.05574 R39 2.07252 0.00023 -0.00052 0.00270 0.00218 2.07469 R40 2.93138 0.00000 0.00042 -0.00177 -0.00135 2.93003 R41 2.06721 0.00032 0.00110 -0.00402 -0.00291 2.06430 R42 2.07241 -0.00057 -0.00016 -0.00053 -0.00070 2.07171 R43 2.06480 -0.00162 0.00021 -0.00437 -0.00416 2.06064 R44 2.90024 0.00013 0.00147 -0.00592 -0.00445 2.89579 R45 2.05207 0.00047 0.00016 0.00031 0.00047 2.05254 R46 2.06656 0.00061 0.00085 -0.00231 -0.00146 2.06510 R47 2.07174 -0.00050 0.00033 -0.00247 -0.00215 2.06959 R48 3.55115 0.00208 -0.00928 0.04468 0.03526 3.58641 R49 3.55020 0.00080 -0.00338 0.01658 0.01303 3.56323 R50 3.45355 0.00262 -0.00525 0.02974 0.02460 3.47815 R51 3.44300 0.00184 -0.00617 0.03163 0.02551 3.46851 R52 2.87650 -0.00114 -0.00419 0.01672 0.01271 2.88921 R53 2.06918 -0.00058 -0.00025 -0.00020 -0.00045 2.06873 R54 2.06752 0.00024 0.00061 -0.00210 -0.00149 2.06603 R55 2.06753 -0.00032 0.00041 -0.00243 -0.00202 2.06551 R56 2.06752 0.00000 -0.00004 0.00017 0.00013 2.06765 A1 1.90490 0.00108 0.00713 -0.00646 0.00167 1.90657 A2 1.87042 -0.00158 0.00244 -0.02953 -0.02793 1.84249 A3 2.00171 0.00077 0.00505 -0.03417 -0.02913 1.97258 A4 1.83227 0.00057 -0.00366 0.02062 0.01679 1.84907 A5 1.92009 0.00120 0.00032 0.03035 0.02990 1.94999 A6 1.92623 -0.00210 -0.01259 0.02247 0.00988 1.93612 A7 2.08309 -0.01203 0.00285 -0.05587 -0.05242 2.03067 A8 1.92859 0.01501 0.00877 0.04431 0.05241 1.98100 A9 1.80872 0.00036 -0.00978 0.03302 0.02333 1.83205 A10 2.06543 -0.00103 -0.00178 0.01930 0.01827 2.08370 A11 1.73782 0.00273 -0.00040 -0.01258 -0.01335 1.72447 A12 1.77435 -0.00629 -0.00609 -0.03121 -0.03730 1.73705 A13 2.14115 0.00362 0.00223 0.01101 0.01365 2.15480 A14 1.86389 0.00111 0.00143 -0.01459 -0.01272 1.85117 A15 1.93227 -0.00312 0.00143 -0.00990 -0.00904 1.92322 A16 1.85450 -0.00389 -0.00541 0.00047 -0.00572 1.84878 A17 1.80611 0.00218 0.00474 0.00118 0.00649 1.81260 A18 1.84568 -0.00048 -0.00637 0.01407 0.00773 1.85341 A19 2.14438 0.01154 -0.00154 0.04750 0.04412 2.18851 A20 2.04545 -0.00481 0.00879 -0.04669 -0.03865 2.00680 A21 2.07927 -0.00621 -0.00648 0.01136 0.00447 2.08374 A22 1.88304 0.00194 -0.00472 0.02910 0.02421 1.90724 A23 2.12679 -0.00958 -0.00561 -0.00446 -0.01144 2.11535 A24 1.84094 0.00350 0.00385 -0.01756 -0.01323 1.82771 A25 1.89359 0.00415 0.00750 -0.02192 -0.01374 1.87986 A26 1.84214 -0.00016 -0.00628 0.03913 0.03279 1.87493 A27 1.85783 0.00112 0.00478 -0.01732 -0.01266 1.84517 A28 2.19210 0.01516 -0.00036 0.05131 0.04995 2.24205 A29 2.01567 -0.00705 -0.00340 -0.00869 -0.01179 2.00388 A30 2.06079 -0.00777 0.00292 -0.03834 -0.03490 2.02589 A31 1.96600 -0.00092 0.00073 -0.00804 -0.00739 1.95861 A32 1.92046 -0.00010 0.00506 -0.02106 -0.01605 1.90441 A33 1.92630 -0.00088 0.00408 -0.02128 -0.01727 1.90903 A34 1.87651 0.00053 -0.00313 0.01552 0.01234 1.88885 A35 1.88589 0.00067 -0.00191 0.00933 0.00732 1.89321 A36 1.88622 0.00082 -0.00555 0.02858 0.02299 1.90920 A37 1.95375 0.00208 0.00096 -0.00370 -0.00250 1.95126 A38 1.88912 -0.00053 -0.00203 0.00959 0.00716 1.89628 A39 1.93735 0.00091 -0.00650 0.03744 0.03097 1.96832 A40 1.90553 -0.00073 0.00311 -0.01833 -0.01523 1.89031 A41 1.91816 -0.00272 0.00682 -0.04203 -0.03530 1.88286 A42 1.85689 0.00095 -0.00276 0.01816 0.01487 1.87177 A43 2.21231 0.00613 0.00181 0.01246 0.01510 2.22741 A44 2.13519 -0.00374 -0.00619 0.01844 0.01207 2.14726 A45 1.86041 -0.00180 0.00255 -0.01647 -0.01506 1.84534 A46 1.81014 0.00462 0.00305 0.01780 0.01993 1.83007 A47 1.93003 -0.00069 -0.00425 0.01043 0.00530 1.93533 A48 2.05019 -0.00372 0.00519 -0.05554 -0.04962 2.00056 A49 1.95880 0.00010 -0.00463 0.02789 0.02355 1.98235 A50 1.76912 -0.00095 0.00033 0.00403 0.00466 1.77378 A51 1.93576 0.00099 0.00026 0.00017 -0.00049 1.93527 A52 1.78209 -0.00070 0.00379 -0.01284 -0.00995 1.77213 A53 1.94420 0.00008 0.00004 -0.00517 -0.00474 1.93946 A54 1.96239 0.00035 0.00266 -0.00764 -0.00478 1.95760 A55 1.96367 -0.00037 -0.00459 0.00966 0.00511 1.96877 A56 1.95727 0.00051 -0.00076 0.00864 0.00835 1.96562 A57 1.85694 0.00011 -0.00116 0.00671 0.00535 1.86230 A58 1.90786 -0.00315 -0.00015 -0.01378 -0.01428 1.89358 A59 1.93335 0.00110 0.00394 -0.00846 -0.00425 1.92910 A60 1.91415 0.00046 -0.00242 0.00608 0.00371 1.91786 A61 1.93274 0.00231 0.00064 0.01277 0.01357 1.94631 A62 1.91635 -0.00008 -0.00261 0.00496 0.00240 1.91875 A63 1.85891 -0.00055 0.00043 -0.00097 -0.00066 1.85825 A64 1.99313 0.00619 0.00040 0.01376 0.01430 2.00743 A65 1.89533 -0.00348 0.00737 -0.03699 -0.03027 1.86507 A66 1.89486 -0.00146 0.00377 -0.02675 -0.02308 1.87177 A67 1.92756 0.00081 -0.00692 0.04697 0.04032 1.96788 A68 1.89855 -0.00374 -0.00315 -0.00790 -0.01109 1.88746 A69 1.84866 0.00132 -0.00175 0.00968 0.00769 1.85634 A70 1.80992 0.00120 -0.00047 0.00240 0.00201 1.81193 A71 1.96085 -0.00088 0.00466 -0.02683 -0.02211 1.93874 A72 1.92578 0.00021 0.00053 0.00538 0.00568 1.93146 A73 1.95443 -0.00140 -0.00241 0.00290 0.00057 1.95499 A74 1.94473 0.00060 -0.00277 0.01703 0.01398 1.95871 A75 1.86951 0.00028 0.00034 -0.00054 -0.00015 1.86936 A76 1.90488 0.00030 0.00502 -0.01981 -0.01482 1.89005 A77 1.93889 -0.00166 -0.00211 0.00044 -0.00171 1.93719 A78 1.99158 0.00055 0.00172 -0.00374 -0.00201 1.98957 A79 1.88355 0.00021 -0.00034 0.00004 -0.00038 1.88317 A80 1.86431 -0.00003 -0.00388 0.01842 0.01457 1.87888 A81 1.87639 0.00068 -0.00066 0.00578 0.00512 1.88150 A82 1.63624 0.00109 0.00124 -0.00919 -0.00796 1.62829 A83 1.98177 -0.00038 -0.00711 0.03232 0.02554 2.00731 A84 2.05235 -0.00041 0.00717 -0.03163 -0.02485 2.02750 A85 1.92696 0.00061 0.00850 -0.02367 -0.01555 1.91141 A86 2.01937 -0.00136 -0.00504 0.01250 0.00773 2.02709 A87 1.84553 0.00046 -0.00379 0.01689 0.01315 1.85868 A88 2.00256 -0.00128 0.00080 -0.00881 -0.00806 1.99450 A89 1.91271 0.00066 0.00305 -0.01168 -0.00870 1.90401 A90 1.92569 -0.00087 0.00173 -0.00975 -0.00802 1.91768 A91 1.87764 -0.00019 0.00049 -0.00552 -0.00512 1.87251 A92 1.86021 0.00176 -0.00535 0.03318 0.02784 1.88805 A93 1.88048 0.00000 -0.00116 0.00440 0.00320 1.88368 A94 1.95828 -0.00190 0.00161 -0.01969 -0.01848 1.93980 A95 1.98854 0.01175 0.00685 0.04810 0.05504 2.04358 A96 1.85916 -0.00176 0.00808 -0.03646 -0.02806 1.83110 A97 1.89127 -0.00749 -0.00607 -0.01515 -0.02067 1.87060 A98 1.89622 0.00131 -0.00975 0.02569 0.01572 1.91194 A99 1.86611 -0.00205 -0.00207 -0.00177 -0.00334 1.86277 A100 1.71956 0.00177 0.00126 0.00241 0.00337 1.72293 A101 1.67304 0.00234 0.00344 -0.00213 0.00101 1.67405 A102 1.88861 -0.00110 0.00125 -0.00836 -0.00707 1.88154 A103 1.89182 0.00033 0.00345 -0.02092 -0.01754 1.87429 A104 1.91512 -0.00024 -0.00262 0.01249 0.00990 1.92502 A105 1.95147 -0.00064 -0.00314 0.01144 0.00819 1.95966 A106 1.92986 0.00114 0.00316 -0.00980 -0.00663 1.92323 A107 1.88655 0.00050 -0.00210 0.01510 0.01301 1.89956 A108 1.87034 0.00055 -0.00291 0.00905 0.00627 1.87661 A109 1.92613 -0.00064 -0.00178 0.00775 0.00599 1.93212 A110 1.89401 -0.00031 0.00471 -0.02458 -0.01995 1.87406 A111 1.94069 -0.00119 0.00244 -0.01157 -0.00922 1.93147 A112 1.94294 0.00103 -0.00095 0.00750 0.00660 1.94953 A113 1.88948 0.00055 -0.00141 0.01133 0.00994 1.89942 D1 2.36833 0.00149 0.00309 -0.03773 -0.03439 2.33395 D2 -0.11606 -0.00166 -0.01142 -0.05914 -0.06927 -0.18533 D3 -2.00495 -0.00037 -0.00282 -0.05620 -0.05910 -2.06405 D4 -1.93948 0.00187 0.00366 -0.03192 -0.02828 -1.96776 D5 1.85931 -0.00127 -0.01084 -0.05333 -0.06316 1.79615 D6 -0.02957 0.00001 -0.00225 -0.05038 -0.05299 -0.08256 D7 0.20520 -0.00150 -0.00741 -0.04781 -0.05378 0.15143 D8 -2.27919 -0.00465 -0.02192 -0.06922 -0.08866 -2.36785 D9 2.11511 -0.00336 -0.01332 -0.06628 -0.07849 2.03662 D10 1.66532 0.00460 -0.00325 0.10688 0.10424 1.76956 D11 -1.28886 0.00354 0.00139 0.08447 0.08627 -1.20259 D12 -0.48971 0.00165 -0.01722 0.11672 0.10047 -0.38924 D13 2.83930 0.00059 -0.01258 0.09432 0.08250 2.92180 D14 -2.50352 0.00147 -0.00618 0.06097 0.05532 -2.44820 D15 0.82549 0.00041 -0.00153 0.03857 0.03735 0.86284 D16 -0.89455 -0.00143 0.00252 -0.01634 -0.01209 -0.90664 D17 1.24783 -0.00307 -0.00207 -0.02113 -0.02197 1.22586 D18 -3.03418 -0.00460 -0.00809 -0.01759 -0.02429 -3.05847 D19 1.53929 0.00734 0.02166 0.01268 0.03518 1.57447 D20 -2.60153 0.00569 0.01707 0.00788 0.02530 -2.57622 D21 -0.60035 0.00416 0.01104 0.01143 0.02299 -0.57736 D22 -2.84330 0.00117 0.01358 -0.02544 -0.01141 -2.85471 D23 -0.70093 -0.00048 0.00898 -0.03023 -0.02129 -0.72222 D24 1.30025 -0.00201 0.00296 -0.02669 -0.02361 1.27664 D25 -3.13907 -0.00210 0.00416 0.00687 0.01177 -3.12730 D26 0.98688 0.00029 0.00562 0.00534 0.01170 0.99858 D27 -1.06620 -0.00269 -0.00173 0.00418 0.00377 -1.06243 D28 0.65227 -0.00048 -0.01178 0.01757 0.00490 0.65717 D29 -1.50497 0.00192 -0.01033 0.01604 0.00483 -1.50014 D30 2.72514 -0.00106 -0.01768 0.01487 -0.00310 2.72204 D31 -1.22762 0.00062 -0.00691 0.04490 0.03786 -1.18977 D32 2.89832 0.00301 -0.00546 0.04337 0.03779 2.93611 D33 0.84524 0.00003 -0.01281 0.04220 0.02986 0.87511 D34 -0.49959 0.00440 0.00083 0.08809 0.08959 -0.41000 D35 2.82333 0.00186 -0.00399 0.00986 0.00703 2.83036 D36 -2.64628 0.00377 0.00230 0.09983 0.10270 -2.54358 D37 0.67664 0.00123 -0.00252 0.02160 0.02014 0.69678 D38 1.69714 0.00486 0.00948 0.08362 0.09366 1.79080 D39 -1.26312 0.00232 0.00467 0.00540 0.01110 -1.25203 D40 -1.20014 -0.00162 -0.00260 0.01513 0.01225 -1.18788 D41 2.98955 -0.00162 -0.00264 0.01532 0.01241 3.00196 D42 0.90941 -0.00202 -0.00162 0.00652 0.00465 0.91406 D43 1.11225 0.00100 -0.00253 0.01933 0.01687 1.12912 D44 -0.98125 0.00100 -0.00257 0.01951 0.01703 -0.96422 D45 -3.06139 0.00060 -0.00155 0.01072 0.00927 -3.05212 D46 3.02418 0.00167 -0.00181 0.02660 0.02496 3.04914 D47 0.93068 0.00167 -0.00185 0.02678 0.02512 0.95580 D48 -1.14946 0.00128 -0.00083 0.01799 0.01736 -1.13210 D49 0.80317 -0.00069 -0.00244 -0.02251 -0.02501 0.77816 D50 2.96252 0.00207 -0.00554 0.02010 0.01425 2.97677 D51 -1.31829 0.00104 -0.00144 -0.00195 -0.00334 -1.32163 D52 -1.52118 -0.00478 -0.01008 -0.03059 -0.04096 -1.56215 D53 0.63817 -0.00202 -0.01318 0.01202 -0.00171 0.63646 D54 2.64054 -0.00305 -0.00908 -0.01003 -0.01930 2.62124 D55 2.81576 -0.00118 -0.00358 -0.03677 -0.04015 2.77560 D56 -1.30808 0.00158 -0.00667 0.00584 -0.00090 -1.30898 D57 0.69429 0.00055 -0.00257 -0.01621 -0.01849 0.67580 D58 -0.01911 0.00196 -0.01166 0.03830 0.02633 0.00722 D59 2.18650 0.00174 -0.01018 0.03191 0.02075 2.20726 D60 -1.98147 -0.00032 -0.00423 -0.01063 -0.01545 -1.99692 D61 2.93780 0.00472 -0.00546 0.11234 0.10825 3.04605 D62 -1.13977 0.00451 -0.00399 0.10595 0.10267 -1.03709 D63 0.97545 0.00245 0.00196 0.06342 0.06646 1.04191 D64 -2.51393 0.00196 0.00000 -0.00709 -0.00588 -2.51981 D65 1.66603 -0.00049 0.00584 -0.05561 -0.04886 1.61717 D66 -0.57977 0.00209 0.00498 -0.01611 -0.01061 -0.59038 D67 -0.31305 0.00069 -0.00428 0.00939 0.00570 -0.30735 D68 -2.41628 -0.00176 0.00156 -0.03913 -0.03728 -2.45356 D69 1.62111 0.00082 0.00070 0.00036 0.00097 1.62208 D70 1.66209 0.00297 -0.00549 0.03581 0.03089 1.69298 D71 -0.44114 0.00053 0.00035 -0.01271 -0.01209 -0.45323 D72 -2.68694 0.00311 -0.00050 0.02679 0.02616 -2.66078 D73 0.15165 0.00099 0.00861 0.00178 0.01129 0.16293 D74 -2.52693 -0.00016 0.01329 -0.03656 -0.02255 -2.54948 D75 3.10145 0.00223 0.00315 0.02789 0.03183 3.13328 D76 0.42287 0.00108 0.00783 -0.01045 -0.00200 0.42087 D77 1.09997 0.00233 0.00373 0.02246 0.02634 1.12631 D78 -1.03441 0.00082 0.00039 0.02122 0.02163 -1.01278 D79 -3.08135 0.00057 -0.00099 0.02375 0.02272 -3.05863 D80 -1.00097 0.00231 0.00062 0.04120 0.04209 -0.95889 D81 -3.13536 0.00080 -0.00272 0.03996 0.03738 -3.09798 D82 1.10089 0.00054 -0.00411 0.04249 0.03847 1.13936 D83 -3.03271 0.00097 0.00847 -0.00733 0.00119 -3.03152 D84 1.11609 -0.00054 0.00512 -0.00857 -0.00352 1.11257 D85 -0.93085 -0.00079 0.00374 -0.00604 -0.00243 -0.93328 D86 -0.88664 -0.00330 0.00397 -0.03206 -0.02776 -0.91441 D87 1.32410 0.00490 0.00936 0.00474 0.01458 1.33868 D88 -2.93755 -0.00084 -0.00066 0.00821 0.00773 -2.92983 D89 1.20471 -0.00314 0.00413 -0.03458 -0.03041 1.17431 D90 -2.86773 0.00507 0.00953 0.00222 0.01193 -2.85579 D91 -0.84619 -0.00068 -0.00049 0.00568 0.00508 -0.84111 D92 -3.04795 -0.00396 0.00669 -0.04710 -0.04028 -3.08823 D93 -0.83720 0.00424 0.01208 -0.01030 0.00206 -0.83515 D94 1.18433 -0.00150 0.00206 -0.00684 -0.00479 1.17954 D95 -2.29503 0.00207 0.00248 0.02278 0.02493 -2.27010 D96 -0.18116 0.00066 0.00177 0.01348 0.01526 -0.16590 D97 1.90373 0.00058 0.00573 -0.00118 0.00447 1.90820 D98 0.44183 0.00227 -0.00363 0.06279 0.05876 0.50059 D99 2.55569 0.00087 -0.00434 0.05348 0.04910 2.60479 D100 -1.64260 0.00079 -0.00038 0.03882 0.03831 -1.60429 D101 1.90220 0.00121 0.00200 -0.01103 -0.00818 1.89401 D102 -2.38803 0.00235 0.01016 -0.03363 -0.02309 -2.41112 D103 -0.22087 0.00229 0.00430 -0.00735 -0.00280 -0.22367 D104 -0.85672 -0.00178 0.00552 -0.04766 -0.04136 -0.89809 D105 1.13623 -0.00064 0.01367 -0.07026 -0.05626 1.07997 D106 -2.97979 -0.00070 0.00782 -0.04398 -0.03598 -3.01577 D107 1.40821 -0.00106 0.01012 -0.02991 -0.01947 1.38875 D108 -2.77530 -0.00185 0.00693 -0.02846 -0.02141 -2.79671 D109 -0.69270 -0.00142 0.00730 -0.02867 -0.02108 -0.71379 D110 -2.79132 0.00097 0.00454 0.00757 0.01244 -2.77888 D111 -0.69165 0.00017 0.00135 0.00902 0.01050 -0.68115 D112 1.39095 0.00061 0.00172 0.00881 0.01082 1.40177 D113 -0.72508 0.00163 0.00298 0.02261 0.02555 -0.69953 D114 1.37459 0.00083 -0.00021 0.02406 0.02361 1.39820 D115 -2.82600 0.00127 0.00016 0.02385 0.02393 -2.80206 D116 -1.00234 -0.00223 -0.01322 0.02213 0.00979 -0.99254 D117 -3.04163 -0.00246 -0.00823 -0.00304 -0.01065 -3.05228 D118 1.14682 -0.00256 -0.00606 -0.01587 -0.02135 1.12547 D119 0.95501 0.00114 -0.00695 0.02239 0.01549 0.97050 D120 -1.08429 0.00090 -0.00196 -0.00278 -0.00495 -1.08924 D121 3.10416 0.00080 0.00021 -0.01562 -0.01565 3.08851 D122 3.03777 0.00117 -0.01202 0.05702 0.04530 3.08307 D123 0.99847 0.00094 -0.00703 0.03185 0.02486 1.02333 D124 -1.09626 0.00083 -0.00486 0.01901 0.01415 -1.08211 D125 0.18563 -0.00172 0.00049 -0.05000 -0.04924 0.13640 D126 -1.93255 -0.00067 -0.00353 -0.02077 -0.02425 -1.95680 D127 2.25705 -0.00047 -0.00050 -0.03386 -0.03426 2.22280 D128 -1.90040 -0.00122 0.00044 -0.04085 -0.04012 -1.94052 D129 2.26460 -0.00017 -0.00358 -0.01162 -0.01513 2.24947 D130 0.17102 0.00003 -0.00055 -0.02471 -0.02514 0.14588 D131 2.29011 -0.00148 0.00560 -0.06252 -0.05683 2.23328 D132 0.17193 -0.00042 0.00157 -0.03329 -0.03185 0.14008 D133 -1.92165 -0.00023 0.00461 -0.04638 -0.04185 -1.96351 D134 -1.07223 -0.00083 -0.00407 0.00623 0.00219 -1.07005 D135 3.06905 -0.00140 -0.00869 0.00859 -0.00045 3.06860 D136 1.04719 -0.00128 -0.00128 -0.02472 -0.02609 1.02110 D137 1.06252 -0.00005 0.00123 -0.00524 -0.00394 1.05857 D138 -1.07939 -0.00062 -0.00339 -0.00289 -0.00658 -1.08597 D139 -3.10125 -0.00050 0.00402 -0.03620 -0.03222 -3.13346 D140 3.11043 0.00061 0.00054 0.00428 0.00501 3.11545 D141 0.96853 0.00004 -0.00407 0.00663 0.00238 0.97091 D142 -1.05333 0.00016 0.00334 -0.02668 -0.02326 -1.07659 D143 1.31632 -0.00018 0.00011 0.00834 0.00848 1.32480 D144 3.12767 0.00127 0.00242 0.00040 0.00269 3.13037 D145 -0.95909 0.00027 -0.00119 0.01240 0.01122 -0.94787 D146 -2.89206 -0.00074 0.00155 -0.00386 -0.00223 -2.89429 D147 -1.08071 0.00071 0.00386 -0.01180 -0.00802 -1.08873 D148 1.11571 -0.00029 0.00026 0.00020 0.00051 1.11622 D149 -0.76753 -0.00071 0.00032 0.00135 0.00173 -0.76580 D150 1.04382 0.00074 0.00262 -0.00659 -0.00406 1.03976 D151 -3.04294 -0.00026 -0.00098 0.00541 0.00447 -3.03847 D152 0.71359 0.00110 -0.00105 0.02379 0.02275 0.73634 D153 2.82771 0.00047 0.00252 0.00169 0.00427 2.83198 D154 -1.38758 0.00035 0.00408 -0.00600 -0.00187 -1.38945 D155 -1.19712 0.00092 -0.00390 0.04891 0.04485 -1.15227 D156 0.91700 0.00029 -0.00033 0.02681 0.02637 0.94337 D157 2.98489 0.00017 0.00123 0.01912 0.02023 3.00513 D158 2.94756 0.00067 -0.00874 0.05856 0.04988 2.99744 D159 -1.22150 0.00004 -0.00517 0.03646 0.03139 -1.19011 D160 0.84639 -0.00008 -0.00361 0.02877 0.02526 0.87165 D161 -2.05930 0.00021 -0.00917 0.01703 0.00741 -2.05189 D162 2.03077 0.00004 -0.01139 0.01981 0.00836 2.03913 D163 -0.01023 0.00341 0.00369 -0.00161 0.00217 -0.00806 D164 2.55570 0.00798 0.00868 0.03529 0.04395 2.59965 D165 -1.61445 0.00543 0.00960 0.00510 0.01454 -1.59990 D166 0.42328 -0.00378 -0.00296 -0.00048 -0.00351 0.41977 D167 -0.52067 -0.00190 -0.00320 0.00320 0.00000 -0.52068 D168 -2.64017 -0.00067 -0.00219 0.00665 0.00437 -2.63580 D169 1.58643 -0.00133 -0.00016 -0.00642 -0.00656 1.57986 D170 -0.80078 0.00173 0.00269 -0.00575 -0.00291 -0.80369 D171 1.31473 0.00025 0.00285 -0.00967 -0.00670 1.30804 D172 -2.90071 0.00036 0.00291 -0.00623 -0.00325 -2.90395 D173 0.88021 -0.00115 -0.00080 0.00033 -0.00037 0.87984 D174 -1.22609 -0.00002 0.00180 -0.00808 -0.00620 -1.23229 D175 2.94869 -0.00060 0.00259 -0.01970 -0.01702 2.93167 D176 2.96245 -0.00183 0.00234 -0.02398 -0.02163 2.94082 D177 0.85615 -0.00070 0.00495 -0.03239 -0.02746 0.82869 D178 -1.25225 -0.00129 0.00573 -0.04402 -0.03828 -1.29053 D179 -1.21769 -0.00084 -0.00029 -0.00386 -0.00413 -1.22183 D180 2.95919 0.00028 0.00231 -0.01227 -0.00997 2.94922 D181 0.85079 -0.00030 0.00310 -0.02390 -0.02078 0.83000 Item Value Threshold Converged? Maximum Force 0.015155 0.000450 NO RMS Force 0.002873 0.000300 NO Maximum Displacement 0.695386 0.001800 NO RMS Displacement 0.172711 0.001200 NO Predicted change in Energy=-9.362855D-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 0.249944 -0.386728 1.718494 2 6 0 0.956212 0.749327 0.861182 3 1 0 0.646724 -1.357379 1.424209 4 1 0 0.581628 -0.226250 2.748426 5 6 0 0.003660 1.852462 0.232674 6 6 0 -1.261798 1.512596 -0.631585 7 6 0 -1.482593 0.217057 -1.400416 8 6 0 -1.258195 -0.346850 1.624431 9 6 0 -0.508166 2.701618 1.418587 10 6 0 2.850180 1.381388 -0.761201 11 8 0 -2.060640 2.420679 -0.751206 12 6 0 -2.068457 -1.121039 0.888824 13 1 0 -0.626002 -0.441228 -1.250253 14 6 0 -2.786588 -0.640053 -1.196184 15 1 0 -1.722585 0.511087 2.103630 16 6 0 -2.317117 -2.114949 -1.320740 17 6 0 1.828285 2.139603 -1.611770 18 6 0 0.826806 2.822382 -0.674502 19 1 0 1.324841 1.455534 -2.310937 20 1 0 2.338006 2.890834 -2.225076 21 1 0 0.106025 3.445164 -1.208085 22 1 0 1.383853 3.494369 -0.010547 23 6 0 -1.698377 -2.369615 0.103603 24 1 0 -3.554982 -0.361760 -1.925408 25 6 0 -4.566528 -1.592052 0.370856 26 1 0 -3.155519 -2.777067 -1.542076 27 1 0 -1.589569 -2.249560 -2.125411 28 1 0 -0.619188 -2.500121 0.061952 29 1 0 -2.113808 -3.265878 0.582636 30 6 0 -3.367622 -0.613931 0.271037 31 6 0 -3.870428 0.743398 0.774079 32 1 0 -4.945223 -1.566828 1.395184 33 1 0 -5.380208 -1.285421 -0.296815 34 1 0 -4.315163 -2.626959 0.136645 35 1 0 -3.092407 1.492085 0.891941 36 1 0 -4.598511 1.140888 0.062662 37 1 0 -4.374386 0.619626 1.738508 38 1 0 -1.485885 0.516135 -2.455089 39 6 0 2.195235 0.233477 0.032571 40 1 0 1.475304 1.373757 1.593007 41 1 0 3.299710 2.080684 -0.047435 42 1 0 3.661781 0.958122 -1.353913 43 16 0 1.887963 -1.187524 -1.187331 44 16 0 3.407752 -0.412535 1.324040 45 6 0 2.987051 -2.451974 -0.425212 46 6 0 4.139304 -1.717500 0.260651 47 1 0 3.333932 -3.110520 -1.227966 48 1 0 2.431434 -3.047197 0.304378 49 1 0 4.812993 -1.279520 -0.480304 50 1 0 4.714330 -2.384151 0.910339 51 1 0 -1.178264 2.137266 2.072273 52 1 0 -1.052832 3.560288 1.032875 53 1 0 0.342794 3.047805 2.010691 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3804827 0.1922080 0.1610899 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 2563.6656732966 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 = 2563.5844288781 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= 0.999979 0.005219 0.003358 -0.001605 Ang= 0.73 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 1.65D-14 for 2954. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 1827 1262. Iteration 1 A^-1*A deviation from unit magnitude is 1.65D-14 for 2954. Iteration 1 A^-1*A deviation from orthogonality is 2.24D-15 for 1827 1262. Error on total polarization charges = 0.01114 SCF Done: E(RB3LYP) = -1651.85190749 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004819125 -0.000697754 -0.000935409 2 6 -0.000210648 -0.000368695 0.002240448 3 1 -0.000546509 -0.001799378 0.001914649 4 1 -0.000857735 0.002280675 0.002948998 5 6 0.006872940 -0.004573092 0.004443956 6 6 0.011957728 0.003784483 0.005270138 7 6 0.002842095 -0.004199152 -0.000505179 8 6 0.002201913 0.002625580 0.001520597 9 6 -0.001498612 0.000453900 -0.003173198 10 6 0.000863170 0.001238556 0.001648946 11 8 -0.014390093 -0.009653580 -0.000808506 12 6 0.001505806 0.004867101 0.007177852 13 1 -0.001118184 -0.001362223 -0.003557641 14 6 -0.001729583 0.001402850 -0.002764158 15 1 0.002523111 -0.000737575 0.003383179 16 6 0.000287438 0.002368585 -0.003400060 17 6 -0.001365848 0.002130714 0.001629590 18 6 0.001536118 0.000671149 -0.001346425 19 1 -0.000322136 0.001029452 -0.000953470 20 1 -0.000042700 0.000367161 -0.000047595 21 1 0.000698594 -0.002693741 -0.001576467 22 1 0.000930315 -0.000928105 -0.001040681 23 6 0.002209042 -0.004403364 -0.001798808 24 1 0.000211031 0.000041314 -0.000607998 25 6 0.002123479 0.003048776 -0.001948838 26 1 0.000987348 0.000920024 0.000803008 27 1 0.000703695 0.000136603 -0.000954606 28 1 0.003348067 -0.001852346 0.000766467 29 1 -0.000898327 -0.001380438 -0.000776299 30 6 0.000319871 -0.000196137 -0.001477427 31 6 -0.001778420 0.001335775 0.000795524 32 1 -0.000963069 0.001524434 0.001940321 33 1 0.000665871 -0.000378437 -0.001397549 34 1 -0.000777945 0.000909903 -0.000130586 35 1 -0.003221985 0.002509466 0.004050618 36 1 -0.001932381 0.000384773 -0.000655299 37 1 0.000177171 0.000289303 0.000094208 38 1 0.002267836 -0.001891221 -0.000768628 39 6 -0.003477742 0.003407046 0.002123039 40 1 0.002057901 0.001742642 -0.001531560 41 1 -0.000269894 0.000222489 -0.000839939 42 1 0.000135639 -0.002611936 -0.001578806 43 16 -0.003466593 0.004664417 0.000398677 44 16 0.000549531 -0.007059612 0.003914477 45 6 -0.000189327 0.003481599 -0.002931554 46 6 -0.000084342 -0.000861957 0.001303412 47 1 0.000045231 -0.000089839 -0.001433234 48 1 -0.001089103 -0.000587715 0.000383386 49 1 0.000004000 0.000439523 -0.001061464 50 1 -0.000345275 0.000016388 0.000361283 51 1 0.000146849 -0.002180570 -0.005825896 52 1 -0.001492990 0.001500970 -0.002108557 53 1 -0.001283223 0.000711213 -0.001176935 ------------------------------------------------------------------- Cartesian Forces: Max 0.014390093 RMS 0.002763451 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017119087 RMS 0.003751762 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= 3.42D-03 DEPred=-9.36D-03 R=-3.65D-01 Trust test=-3.65D-01 RLast= 5.15D-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 -0.62044. Iteration 1 RMS(Cart)= 0.10625181 RMS(Int)= 0.00179366 Iteration 2 RMS(Cart)= 0.00336409 RMS(Int)= 0.00010603 Iteration 3 RMS(Cart)= 0.00000164 RMS(Int)= 0.00010603 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010603 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00248 0.00495 -0.01335 0.00000 -0.01338 2.98910 R2 2.05816 0.00131 0.00382 0.00000 0.00382 2.06198 R3 2.06709 0.00026 0.00346 0.00000 0.00346 2.07056 R4 2.85650 -0.00727 -0.01110 0.00000 -0.01103 2.84547 R5 2.99942 0.00403 0.00806 0.00000 0.00791 3.00733 R6 2.98067 -0.00603 -0.01172 0.00000 -0.01168 2.96898 R7 2.06572 0.00261 0.00536 0.00000 0.00536 2.07107 R8 2.96623 0.00447 -0.00429 0.00000 -0.00417 2.96206 R9 2.92109 0.00847 0.01235 0.00000 0.01235 2.93345 R10 2.95262 0.00203 -0.00437 0.00000 -0.00440 2.94822 R11 2.87727 -0.00107 -0.00625 0.00000 -0.00591 2.87137 R12 2.29668 0.01436 0.01193 0.00000 0.01193 2.30861 R13 2.06113 -0.00177 0.00047 0.00000 0.00047 2.06160 R14 2.97399 0.00862 -0.00388 0.00000 -0.00381 2.97018 R15 2.07164 0.00131 0.00068 0.00000 0.00068 2.07232 R16 2.53323 -0.00585 0.00097 0.00000 0.00072 2.53395 R17 2.05394 -0.00408 -0.00036 0.00000 -0.00036 2.05358 R18 2.06563 -0.00513 -0.00111 0.00000 -0.00111 2.06452 R19 2.05516 0.00158 0.00474 0.00000 0.00474 2.05990 R20 2.06540 0.00031 0.00189 0.00000 0.00189 2.06729 R21 2.89235 -0.00284 -0.00421 0.00000 -0.00421 2.88814 R22 2.91332 0.00100 0.00113 0.00000 0.00115 2.91447 R23 2.07057 0.00080 0.00215 0.00000 0.00215 2.07272 R24 2.06072 0.00151 0.00371 0.00000 0.00371 2.06443 R25 2.87367 0.00004 0.00009 0.00000 -0.00006 2.87361 R26 2.88247 0.00327 -0.00091 0.00000 -0.00083 2.88164 R27 2.93440 0.00055 -0.00392 0.00000 -0.00381 2.93059 R28 2.06978 -0.00033 0.00053 0.00000 0.00053 2.07031 R29 2.98255 0.01047 -0.00666 0.00000 -0.00680 2.97575 R30 2.97381 -0.00635 -0.01813 0.00000 -0.01822 2.95559 R31 2.06171 0.00035 0.00302 0.00000 0.00302 2.06473 R32 2.06572 0.00030 0.00127 0.00000 0.00127 2.06699 R33 2.89543 -0.00396 -0.00583 0.00000 -0.00587 2.88955 R34 2.07891 -0.00123 -0.00241 0.00000 -0.00241 2.07649 R35 2.07036 -0.00024 0.00094 0.00000 0.00094 2.07130 R36 2.06326 0.00068 0.00338 0.00000 0.00338 2.06664 R37 2.07242 0.00078 0.00091 0.00000 0.00091 2.07333 R38 2.05574 0.00327 0.00300 0.00000 0.00300 2.05873 R39 2.07469 -0.00154 -0.00135 0.00000 -0.00135 2.07334 R40 2.93003 -0.00017 0.00084 0.00000 0.00084 2.93087 R41 2.06430 0.00153 0.00181 0.00000 0.00181 2.06611 R42 2.07171 -0.00067 0.00043 0.00000 0.00043 2.07215 R43 2.06064 -0.00069 0.00258 0.00000 0.00258 2.06322 R44 2.89579 0.00256 0.00276 0.00000 0.00276 2.89855 R45 2.05254 -0.00519 -0.00029 0.00000 -0.00029 2.05225 R46 2.06510 0.00133 0.00091 0.00000 0.00091 2.06600 R47 2.06959 0.00024 0.00133 0.00000 0.00133 2.07092 R48 3.58641 -0.00367 -0.02188 0.00000 -0.02187 3.56454 R49 3.56323 -0.00341 -0.00809 0.00000 -0.00807 3.55516 R50 3.47815 -0.00083 -0.01526 0.00000 -0.01527 3.46288 R51 3.46851 -0.00333 -0.01583 0.00000 -0.01582 3.45268 R52 2.88921 -0.00214 -0.00789 0.00000 -0.00791 2.88130 R53 2.06873 -0.00071 0.00028 0.00000 0.00028 2.06901 R54 2.06603 -0.00014 0.00092 0.00000 0.00092 2.06696 R55 2.06551 0.00012 0.00125 0.00000 0.00125 2.06677 R56 2.06765 -0.00020 -0.00008 0.00000 -0.00008 2.06757 A1 1.90657 -0.00654 -0.00104 0.00000 -0.00123 1.90534 A2 1.84249 0.00386 0.01733 0.00000 0.01751 1.86000 A3 1.97258 0.00926 0.01808 0.00000 0.01809 1.99067 A4 1.84907 0.00130 -0.01042 0.00000 -0.01035 1.83872 A5 1.94999 -0.00565 -0.01855 0.00000 -0.01830 1.93169 A6 1.93612 -0.00227 -0.00613 0.00000 -0.00611 1.93001 A7 2.03067 0.01221 0.03252 0.00000 0.03245 2.06313 A8 1.98100 -0.01146 -0.03252 0.00000 -0.03234 1.94866 A9 1.83205 0.00130 -0.01448 0.00000 -0.01453 1.81752 A10 2.08370 -0.00323 -0.01134 0.00000 -0.01142 2.07227 A11 1.72447 -0.00126 0.00828 0.00000 0.00836 1.73284 A12 1.73705 0.00380 0.02314 0.00000 0.02311 1.76017 A13 2.15480 -0.00903 -0.00847 0.00000 -0.00855 2.14625 A14 1.85117 0.00395 0.00789 0.00000 0.00780 1.85897 A15 1.92322 0.00277 0.00561 0.00000 0.00574 1.92897 A16 1.84878 0.00551 0.00355 0.00000 0.00371 1.85249 A17 1.81260 0.00296 -0.00403 0.00000 -0.00410 1.80849 A18 1.85341 -0.00648 -0.00480 0.00000 -0.00481 1.84860 A19 2.18851 -0.01169 -0.02737 0.00000 -0.02699 2.16152 A20 2.00680 0.01488 0.02398 0.00000 0.02420 2.03100 A21 2.08374 -0.00343 -0.00277 0.00000 -0.00266 2.08108 A22 1.90724 -0.00358 -0.01502 0.00000 -0.01500 1.89224 A23 2.11535 0.01474 0.00710 0.00000 0.00743 2.12278 A24 1.82771 -0.00829 0.00821 0.00000 0.00809 1.83579 A25 1.87986 -0.00620 0.00852 0.00000 0.00837 1.88823 A26 1.87493 0.00029 -0.02035 0.00000 -0.02031 1.85462 A27 1.84517 0.00210 0.00786 0.00000 0.00788 1.85305 A28 2.24205 -0.01712 -0.03099 0.00000 -0.03076 2.21128 A29 2.00388 0.00944 0.00731 0.00000 0.00726 2.01114 A30 2.02589 0.00725 0.02165 0.00000 0.02154 2.04743 A31 1.95861 0.00443 0.00458 0.00000 0.00461 1.96321 A32 1.90441 0.00234 0.00996 0.00000 0.00997 1.91439 A33 1.90903 0.00091 0.01072 0.00000 0.01074 1.91977 A34 1.88885 -0.00287 -0.00766 0.00000 -0.00764 1.88120 A35 1.89321 -0.00260 -0.00454 0.00000 -0.00452 1.88869 A36 1.90920 -0.00242 -0.01426 0.00000 -0.01424 1.89496 A37 1.95126 -0.00107 0.00155 0.00000 0.00150 1.95276 A38 1.89628 0.00095 -0.00444 0.00000 -0.00434 1.89194 A39 1.96832 -0.00200 -0.01921 0.00000 -0.01922 1.94910 A40 1.89031 -0.00006 0.00945 0.00000 0.00945 1.89976 A41 1.88286 0.00252 0.02190 0.00000 0.02191 1.90477 A42 1.87177 -0.00026 -0.00923 0.00000 -0.00906 1.86270 A43 2.22741 -0.00841 -0.00937 0.00000 -0.00955 2.21786 A44 2.14726 0.00249 -0.00749 0.00000 -0.00748 2.13978 A45 1.84534 0.00500 0.00934 0.00000 0.00964 1.85499 A46 1.83007 -0.00675 -0.01236 0.00000 -0.01216 1.81791 A47 1.93533 -0.00102 -0.00329 0.00000 -0.00308 1.93224 A48 2.00056 0.00893 0.03079 0.00000 0.03065 2.03122 A49 1.98235 0.00125 -0.01461 0.00000 -0.01468 1.96767 A50 1.77378 -0.00174 -0.00289 0.00000 -0.00294 1.77084 A51 1.93527 -0.00082 0.00030 0.00000 0.00050 1.93577 A52 1.77213 0.00443 0.00618 0.00000 0.00638 1.77852 A53 1.93946 0.00071 0.00294 0.00000 0.00285 1.94231 A54 1.95760 -0.00271 0.00297 0.00000 0.00292 1.96053 A55 1.96877 -0.00260 -0.00317 0.00000 -0.00317 1.96560 A56 1.96562 -0.00107 -0.00518 0.00000 -0.00527 1.96035 A57 1.86230 0.00115 -0.00332 0.00000 -0.00327 1.85903 A58 1.89358 0.00474 0.00886 0.00000 0.00897 1.90255 A59 1.92910 -0.00185 0.00264 0.00000 0.00256 1.93167 A60 1.91786 -0.00073 -0.00230 0.00000 -0.00231 1.91555 A61 1.94631 -0.00200 -0.00842 0.00000 -0.00845 1.93786 A62 1.91875 -0.00129 -0.00149 0.00000 -0.00151 1.91725 A63 1.85825 0.00098 0.00041 0.00000 0.00044 1.85869 A64 2.00743 -0.00464 -0.00887 0.00000 -0.00890 1.99852 A65 1.86507 0.00464 0.01878 0.00000 0.01893 1.88400 A66 1.87177 0.00126 0.01432 0.00000 0.01434 1.88612 A67 1.96788 -0.00269 -0.02502 0.00000 -0.02507 1.94281 A68 1.88746 0.00262 0.00688 0.00000 0.00690 1.89436 A69 1.85634 -0.00081 -0.00477 0.00000 -0.00466 1.85168 A70 1.81193 -0.00233 -0.00125 0.00000 -0.00126 1.81067 A71 1.93874 0.00334 0.01372 0.00000 0.01371 1.95245 A72 1.93146 -0.00045 -0.00352 0.00000 -0.00347 1.92799 A73 1.95499 -0.00068 -0.00035 0.00000 -0.00037 1.95462 A74 1.95871 0.00038 -0.00867 0.00000 -0.00861 1.95010 A75 1.86936 -0.00019 0.00009 0.00000 0.00009 1.86946 A76 1.89005 0.00324 0.00920 0.00000 0.00921 1.89926 A77 1.93719 -0.00281 0.00106 0.00000 0.00107 1.93825 A78 1.98957 0.00110 0.00125 0.00000 0.00125 1.99082 A79 1.88317 -0.00037 0.00024 0.00000 0.00025 1.88343 A80 1.87888 -0.00185 -0.00904 0.00000 -0.00904 1.86984 A81 1.88150 0.00062 -0.00318 0.00000 -0.00318 1.87833 A82 1.62829 -0.00464 0.00494 0.00000 0.00493 1.63321 A83 2.00731 -0.00028 -0.01585 0.00000 -0.01592 1.99139 A84 2.02750 0.00512 0.01542 0.00000 0.01551 2.04300 A85 1.91141 0.00344 0.00965 0.00000 0.00972 1.92113 A86 2.02709 0.00406 -0.00479 0.00000 -0.00486 2.02223 A87 1.85868 -0.00665 -0.00816 0.00000 -0.00818 1.85050 A88 1.99450 0.00305 0.00500 0.00000 0.00501 1.99951 A89 1.90401 0.00183 0.00540 0.00000 0.00542 1.90943 A90 1.91768 -0.00152 0.00497 0.00000 0.00498 1.92265 A91 1.87251 -0.00155 0.00318 0.00000 0.00321 1.87572 A92 1.88805 -0.00131 -0.01728 0.00000 -0.01728 1.87077 A93 1.88368 -0.00070 -0.00198 0.00000 -0.00197 1.88171 A94 1.93980 0.00241 0.01147 0.00000 0.01153 1.95133 A95 2.04358 -0.00688 -0.03415 0.00000 -0.03416 2.00942 A96 1.83110 0.00368 0.01741 0.00000 0.01735 1.84845 A97 1.87060 0.00394 0.01282 0.00000 0.01273 1.88333 A98 1.91194 -0.00307 -0.00976 0.00000 -0.00967 1.90227 A99 1.86277 -0.00034 0.00207 0.00000 0.00203 1.86480 A100 1.72293 -0.00117 -0.00209 0.00000 -0.00207 1.72086 A101 1.67405 0.00167 -0.00063 0.00000 -0.00061 1.67344 A102 1.88154 0.00163 0.00439 0.00000 0.00439 1.88593 A103 1.87429 -0.00052 0.01088 0.00000 0.01088 1.88517 A104 1.92502 -0.00113 -0.00614 0.00000 -0.00615 1.91888 A105 1.95966 -0.00174 -0.00508 0.00000 -0.00506 1.95460 A106 1.92323 0.00124 0.00412 0.00000 0.00411 1.92733 A107 1.89956 0.00045 -0.00807 0.00000 -0.00807 1.89148 A108 1.87661 -0.00294 -0.00389 0.00000 -0.00390 1.87271 A109 1.93212 0.00035 -0.00372 0.00000 -0.00372 1.92840 A110 1.87406 0.00098 0.01238 0.00000 0.01238 1.88645 A111 1.93147 0.00196 0.00572 0.00000 0.00573 1.93720 A112 1.94953 -0.00007 -0.00409 0.00000 -0.00410 1.94543 A113 1.89942 -0.00031 -0.00617 0.00000 -0.00617 1.89325 D1 2.33395 -0.00358 0.02133 0.00000 0.02123 2.35517 D2 -0.18533 0.00144 0.04298 0.00000 0.04270 -0.14263 D3 -2.06405 0.00110 0.03667 0.00000 0.03666 -2.02738 D4 -1.96776 -0.00312 0.01755 0.00000 0.01752 -1.95023 D5 1.79615 0.00190 0.03919 0.00000 0.03900 1.83515 D6 -0.08256 0.00156 0.03288 0.00000 0.03296 -0.04960 D7 0.15143 0.00208 0.03337 0.00000 0.03303 0.18446 D8 -2.36785 0.00711 0.05501 0.00000 0.05451 -2.31334 D9 2.03662 0.00676 0.04870 0.00000 0.04847 2.08509 D10 1.76956 -0.00875 -0.06468 0.00000 -0.06485 1.70471 D11 -1.20259 -0.00664 -0.05352 0.00000 -0.05363 -1.25621 D12 -0.38924 -0.00274 -0.06234 0.00000 -0.06258 -0.45183 D13 2.92180 -0.00063 -0.05118 0.00000 -0.05136 2.87043 D14 -2.44820 0.00076 -0.03432 0.00000 -0.03444 -2.48264 D15 0.86284 0.00286 -0.02317 0.00000 -0.02322 0.83962 D16 -0.90664 0.00456 0.00750 0.00000 0.00711 -0.89953 D17 1.22586 0.00934 0.01363 0.00000 0.01334 1.23920 D18 -3.05847 0.00521 0.01507 0.00000 0.01473 -3.04374 D19 1.57447 -0.00334 -0.02183 0.00000 -0.02200 1.55247 D20 -2.57622 0.00144 -0.01570 0.00000 -0.01577 -2.59199 D21 -0.57736 -0.00268 -0.01426 0.00000 -0.01438 -0.59174 D22 -2.85471 -0.00065 0.00708 0.00000 0.00699 -2.84773 D23 -0.72222 0.00413 0.01321 0.00000 0.01322 -0.70900 D24 1.27664 0.00000 0.01465 0.00000 0.01461 1.29125 D25 -3.12730 0.00162 -0.00730 0.00000 -0.00749 -3.13479 D26 0.99858 -0.00038 -0.00726 0.00000 -0.00747 0.99110 D27 -1.06243 0.00134 -0.00234 0.00000 -0.00264 -1.06507 D28 0.65717 0.00097 -0.00304 0.00000 -0.00284 0.65433 D29 -1.50014 -0.00103 -0.00300 0.00000 -0.00282 -1.50296 D30 2.72204 0.00070 0.00192 0.00000 0.00201 2.72405 D31 -1.18977 0.00115 -0.02349 0.00000 -0.02345 -1.21322 D32 2.93611 -0.00085 -0.02345 0.00000 -0.02343 2.91268 D33 0.87511 0.00087 -0.01853 0.00000 -0.01860 0.85651 D34 -0.41000 -0.00357 -0.05559 0.00000 -0.05574 -0.46574 D35 2.83036 -0.00067 -0.00436 0.00000 -0.00461 2.82575 D36 -2.54358 -0.00765 -0.06372 0.00000 -0.06386 -2.60743 D37 0.69678 -0.00475 -0.01249 0.00000 -0.01272 0.68406 D38 1.79080 -0.00377 -0.05811 0.00000 -0.05826 1.73254 D39 -1.25203 -0.00087 -0.00689 0.00000 -0.00712 -1.25915 D40 -1.18788 0.00259 -0.00760 0.00000 -0.00754 -1.19542 D41 3.00196 0.00181 -0.00770 0.00000 -0.00764 2.99432 D42 0.91406 0.00281 -0.00288 0.00000 -0.00282 0.91123 D43 1.12912 -0.00231 -0.01047 0.00000 -0.01048 1.11864 D44 -0.96422 -0.00310 -0.01056 0.00000 -0.01059 -0.97481 D45 -3.05212 -0.00210 -0.00575 0.00000 -0.00577 -3.05789 D46 3.04914 0.00062 -0.01549 0.00000 -0.01552 3.03362 D47 0.95580 -0.00016 -0.01558 0.00000 -0.01563 0.94017 D48 -1.13210 0.00084 -0.01077 0.00000 -0.01081 -1.14292 D49 0.77816 -0.00001 0.01552 0.00000 0.01552 0.79368 D50 2.97677 -0.00317 -0.00884 0.00000 -0.00877 2.96800 D51 -1.32163 -0.00132 0.00207 0.00000 0.00205 -1.31958 D52 -1.56215 0.00735 0.02542 0.00000 0.02549 -1.53666 D53 0.63646 0.00419 0.00106 0.00000 0.00120 0.63766 D54 2.62124 0.00604 0.01197 0.00000 0.01202 2.63326 D55 2.77560 0.00248 0.02491 0.00000 0.02486 2.80046 D56 -1.30898 -0.00067 0.00056 0.00000 0.00058 -1.30840 D57 0.67580 0.00117 0.01147 0.00000 0.01139 0.68720 D58 0.00722 -0.00621 -0.01634 0.00000 -0.01627 -0.00905 D59 2.20726 -0.00596 -0.01288 0.00000 -0.01269 2.19457 D60 -1.99692 -0.00072 0.00959 0.00000 0.00971 -1.98721 D61 3.04605 -0.00831 -0.06716 0.00000 -0.06746 2.97859 D62 -1.03709 -0.00807 -0.06370 0.00000 -0.06387 -1.10097 D63 1.04191 -0.00283 -0.04124 0.00000 -0.04148 1.00044 D64 -2.51981 -0.00424 0.00365 0.00000 0.00337 -2.51644 D65 1.61717 -0.00095 0.03031 0.00000 0.03011 1.64728 D66 -0.59038 -0.00622 0.00658 0.00000 0.00645 -0.58393 D67 -0.30735 -0.00303 -0.00354 0.00000 -0.00366 -0.31101 D68 -2.45356 0.00027 0.02313 0.00000 0.02308 -2.43047 D69 1.62208 -0.00500 -0.00060 0.00000 -0.00058 1.62150 D70 1.69298 -0.00452 -0.01917 0.00000 -0.01931 1.67368 D71 -0.45323 -0.00122 0.00750 0.00000 0.00744 -0.44579 D72 -2.66078 -0.00649 -0.01623 0.00000 -0.01622 -2.67700 D73 0.16293 -0.00062 -0.00700 0.00000 -0.00720 0.15573 D74 -2.54948 0.00111 0.01399 0.00000 0.01384 -2.53564 D75 3.13328 -0.00261 -0.01975 0.00000 -0.01993 3.11335 D76 0.42087 -0.00088 0.00124 0.00000 0.00112 0.42198 D77 1.12631 -0.00092 -0.01634 0.00000 -0.01636 1.10995 D78 -1.01278 -0.00038 -0.01342 0.00000 -0.01341 -1.02620 D79 -3.05863 -0.00003 -0.01410 0.00000 -0.01408 -3.07271 D80 -0.95889 -0.00081 -0.02611 0.00000 -0.02618 -0.98507 D81 -3.09798 -0.00027 -0.02319 0.00000 -0.02323 -3.12121 D82 1.13936 0.00008 -0.02387 0.00000 -0.02390 1.11546 D83 -3.03152 0.00012 -0.00074 0.00000 -0.00073 -3.03226 D84 1.11257 0.00066 0.00218 0.00000 0.00221 1.11478 D85 -0.93328 0.00101 0.00151 0.00000 0.00155 -0.93173 D86 -0.91441 0.00151 0.01723 0.00000 0.01715 -0.89726 D87 1.33868 -0.00268 -0.00904 0.00000 -0.00913 1.32955 D88 -2.92983 -0.00252 -0.00479 0.00000 -0.00488 -2.93470 D89 1.17431 0.00199 0.01886 0.00000 0.01886 1.19317 D90 -2.85579 -0.00220 -0.00740 0.00000 -0.00741 -2.86320 D91 -0.84111 -0.00204 -0.00315 0.00000 -0.00316 -0.84427 D92 -3.08823 0.00298 0.02499 0.00000 0.02496 -3.06327 D93 -0.83515 -0.00122 -0.00128 0.00000 -0.00131 -0.83646 D94 1.17954 -0.00106 0.00297 0.00000 0.00294 1.18247 D95 -2.27010 0.00089 -0.01546 0.00000 -0.01539 -2.28549 D96 -0.16590 0.00042 -0.00947 0.00000 -0.00947 -0.17537 D97 1.90820 0.00203 -0.00277 0.00000 -0.00276 1.90544 D98 0.50059 -0.00049 -0.03646 0.00000 -0.03637 0.46422 D99 2.60479 -0.00097 -0.03046 0.00000 -0.03045 2.57434 D100 -1.60429 0.00065 -0.02377 0.00000 -0.02374 -1.62803 D101 1.89401 -0.00296 0.00508 0.00000 0.00488 1.89889 D102 -2.41112 -0.00160 0.01432 0.00000 0.01423 -2.39689 D103 -0.22367 -0.00676 0.00174 0.00000 0.00170 -0.22197 D104 -0.89809 0.00130 0.02566 0.00000 0.02548 -0.87260 D105 1.07997 0.00265 0.03491 0.00000 0.03484 1.11480 D106 -3.01577 -0.00251 0.02232 0.00000 0.02230 -2.99346 D107 1.38875 0.00433 0.01208 0.00000 0.01201 1.40076 D108 -2.79671 0.00413 0.01328 0.00000 0.01326 -2.78344 D109 -0.71379 0.00426 0.01308 0.00000 0.01303 -0.70075 D110 -2.77888 -0.00074 -0.00772 0.00000 -0.00779 -2.78668 D111 -0.68115 -0.00094 -0.00651 0.00000 -0.00654 -0.68769 D112 1.40177 -0.00081 -0.00671 0.00000 -0.00677 1.39499 D113 -0.69953 -0.00219 -0.01585 0.00000 -0.01586 -0.71539 D114 1.39820 -0.00239 -0.01465 0.00000 -0.01461 1.38359 D115 -2.80206 -0.00226 -0.01485 0.00000 -0.01484 -2.81690 D116 -0.99254 0.00215 -0.00608 0.00000 -0.00628 -0.99882 D117 -3.05228 0.00359 0.00661 0.00000 0.00649 -3.04579 D118 1.12547 0.00681 0.01325 0.00000 0.01313 1.13859 D119 0.97050 -0.00310 -0.00961 0.00000 -0.00964 0.96086 D120 -1.08924 -0.00167 0.00307 0.00000 0.00313 -1.08611 D121 3.08851 0.00156 0.00971 0.00000 0.00976 3.09827 D122 3.08307 -0.00302 -0.02810 0.00000 -0.02818 3.05489 D123 1.02333 -0.00158 -0.01542 0.00000 -0.01542 1.00791 D124 -1.08211 0.00164 -0.00878 0.00000 -0.00878 -1.09089 D125 0.13640 0.00313 0.03055 0.00000 0.03049 0.16689 D126 -1.95680 0.00091 0.01504 0.00000 0.01503 -1.94177 D127 2.22280 0.00136 0.02125 0.00000 0.02124 2.24403 D128 -1.94052 0.00087 0.02489 0.00000 0.02482 -1.91570 D129 2.24947 -0.00136 0.00939 0.00000 0.00936 2.25883 D130 0.14588 -0.00090 0.01560 0.00000 0.01557 0.16145 D131 2.23328 0.00206 0.03526 0.00000 0.03525 2.26852 D132 0.14008 -0.00016 0.01976 0.00000 0.01979 0.15987 D133 -1.96351 0.00030 0.02597 0.00000 0.02599 -1.93752 D134 -1.07005 0.00103 -0.00136 0.00000 -0.00135 -1.07140 D135 3.06860 0.00066 0.00028 0.00000 0.00035 3.06895 D136 1.02110 0.00155 0.01619 0.00000 0.01621 1.03732 D137 1.05857 0.00063 0.00245 0.00000 0.00244 1.06101 D138 -1.08597 0.00025 0.00408 0.00000 0.00414 -1.08182 D139 -3.13346 0.00115 0.01999 0.00000 0.02001 -3.11345 D140 3.11545 -0.00021 -0.00311 0.00000 -0.00315 3.11230 D141 0.97091 -0.00059 -0.00148 0.00000 -0.00145 0.96946 D142 -1.07659 0.00031 0.01443 0.00000 0.01442 -1.06217 D143 1.32480 0.00191 -0.00526 0.00000 -0.00530 1.31950 D144 3.13037 -0.00186 -0.00167 0.00000 -0.00163 3.12873 D145 -0.94787 0.00094 -0.00696 0.00000 -0.00694 -0.95481 D146 -2.89429 0.00180 0.00138 0.00000 0.00133 -2.89296 D147 -1.08873 -0.00196 0.00497 0.00000 0.00500 -1.08373 D148 1.11622 0.00083 -0.00032 0.00000 -0.00031 1.11592 D149 -0.76580 0.00128 -0.00107 0.00000 -0.00112 -0.76692 D150 1.03976 -0.00249 0.00252 0.00000 0.00255 1.04231 D151 -3.03847 0.00031 -0.00278 0.00000 -0.00276 -3.04123 D152 0.73634 0.00004 -0.01412 0.00000 -0.01412 0.72222 D153 2.83198 0.00140 -0.00265 0.00000 -0.00266 2.82931 D154 -1.38945 0.00075 0.00116 0.00000 0.00114 -1.38831 D155 -1.15227 -0.00014 -0.02783 0.00000 -0.02781 -1.18007 D156 0.94337 0.00122 -0.01636 0.00000 -0.01635 0.92702 D157 3.00513 0.00057 -0.01255 0.00000 -0.01255 2.99258 D158 2.99744 -0.00217 -0.03095 0.00000 -0.03094 2.96650 D159 -1.19011 -0.00081 -0.01948 0.00000 -0.01948 -1.20959 D160 0.87165 -0.00146 -0.01567 0.00000 -0.01568 0.85597 D161 -2.05189 -0.00072 -0.00460 0.00000 -0.00448 -2.05637 D162 2.03913 -0.00218 -0.00518 0.00000 -0.00518 2.03395 D163 -0.00806 -0.00041 -0.00135 0.00000 -0.00136 -0.00942 D164 2.59965 -0.00485 -0.02727 0.00000 -0.02728 2.57237 D165 -1.59990 -0.00153 -0.00902 0.00000 -0.00895 -1.60885 D166 0.41977 0.00137 0.00218 0.00000 0.00219 0.42196 D167 -0.52068 -0.00105 0.00000 0.00000 0.00001 -0.52067 D168 -2.63580 0.00040 -0.00271 0.00000 -0.00268 -2.63848 D169 1.57986 0.00080 0.00407 0.00000 0.00408 1.58394 D170 -0.80369 -0.00060 0.00181 0.00000 0.00180 -0.80189 D171 1.30804 0.00015 0.00415 0.00000 0.00414 1.31218 D172 -2.90395 0.00056 0.00201 0.00000 0.00201 -2.90195 D173 0.87984 0.00061 0.00023 0.00000 0.00021 0.88006 D174 -1.23229 0.00087 0.00385 0.00000 0.00383 -1.22846 D175 2.93167 -0.00005 0.01056 0.00000 0.01054 2.94222 D176 2.94082 -0.00001 0.01342 0.00000 0.01342 2.95425 D177 0.82869 0.00025 0.01704 0.00000 0.01704 0.84573 D178 -1.29053 -0.00067 0.02375 0.00000 0.02375 -1.26678 D179 -1.22183 0.00026 0.00256 0.00000 0.00256 -1.21926 D180 2.94922 0.00052 0.00618 0.00000 0.00618 2.95541 D181 0.83000 -0.00040 0.01289 0.00000 0.01289 0.84290 Item Value Threshold Converged? Maximum Force 0.017119 0.000450 NO RMS Force 0.003752 0.000300 NO Maximum Displacement 0.425870 0.001800 NO RMS Displacement 0.106864 0.001200 NO Predicted change in Energy=-1.739028D-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 0.269821 -0.342284 1.755689 2 6 0 0.952270 0.790320 0.887677 3 1 0 0.681094 -1.311088 1.467788 4 1 0 0.597141 -0.183793 2.789266 5 6 0 0.022349 1.915822 0.254365 6 6 0 -1.253441 1.589498 -0.595801 7 6 0 -1.437130 0.305794 -1.387715 8 6 0 -1.233589 -0.357067 1.672928 9 6 0 -0.459805 2.804180 1.432509 10 6 0 2.818721 1.330321 -0.806945 11 8 0 -2.059430 2.496953 -0.734970 12 6 0 -1.985279 -1.143877 0.889396 13 1 0 -0.544433 -0.308308 -1.260645 14 6 0 -2.696898 -0.612650 -1.188088 15 1 0 -1.733738 0.460746 2.184750 16 6 0 -2.146566 -2.052902 -1.354784 17 6 0 1.801733 2.122729 -1.627700 18 6 0 0.853757 2.852785 -0.675617 19 1 0 1.246621 1.458042 -2.304069 20 1 0 2.322917 2.848243 -2.262836 21 1 0 0.154478 3.491120 -1.222920 22 1 0 1.445542 3.524163 -0.040947 23 6 0 -1.513645 -2.320971 0.050117 24 1 0 -3.474105 -0.368855 -1.920733 25 6 0 -4.438423 -1.719225 0.329847 26 1 0 -2.945853 -2.757377 -1.596965 27 1 0 -1.412209 -2.126336 -2.162084 28 1 0 -0.426617 -2.376691 0.003938 29 1 0 -1.867299 -3.265785 0.481427 30 6 0 -3.295362 -0.672836 0.267212 31 6 0 -3.890111 0.636439 0.800837 32 1 0 -4.829580 -1.753613 1.350239 33 1 0 -5.262778 -1.442568 -0.338198 34 1 0 -4.128439 -2.733308 0.069853 35 1 0 -3.162836 1.422970 0.979289 36 1 0 -4.621147 1.021621 0.084955 37 1 0 -4.411147 0.456212 1.747939 38 1 0 -1.449096 0.616318 -2.439387 39 6 0 2.144523 0.226880 0.033580 40 1 0 1.493357 1.399716 1.620482 41 1 0 3.335050 2.024047 -0.132258 42 1 0 3.585468 0.879315 -1.441090 43 16 0 1.699120 -1.193806 -1.124565 44 16 0 3.390997 -0.448316 1.270407 45 6 0 2.771892 -2.488232 -0.395461 46 6 0 3.995051 -1.804825 0.205875 47 1 0 3.043860 -3.190004 -1.190630 48 1 0 2.223322 -3.036677 0.375675 49 1 0 4.650216 -1.413782 -0.577701 50 1 0 4.572851 -2.493998 0.828988 51 1 0 -1.146969 2.277557 2.098859 52 1 0 -0.979048 3.680071 1.043390 53 1 0 0.397741 3.140958 2.022383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3733540 0.2015668 0.1659478 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 2579.6421826566 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 = 2579.5595838374 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= 0.999996 0.002262 0.001308 -0.000709 Ang= 0.31 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.002957 -0.002055 0.000894 Ang= -0.43 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= 25737123. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2919. Iteration 1 A*A^-1 deviation from orthogonality is 3.15D-15 for 2895 655. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2919. Iteration 1 A^-1*A deviation from orthogonality is 2.33D-15 for 2929 2148. Error on total polarization charges = 0.01106 SCF Done: E(RB3LYP) = -1651.85799712 A.U. after 9 cycles NFock= 9 Conv=0.45D-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 -0.003223888 0.005055053 0.001929379 2 6 0.001571776 0.001144016 -0.002470255 3 1 -0.001439320 -0.001152520 -0.000190812 4 1 -0.001052012 0.000507149 0.001600949 5 6 0.000593885 0.002051514 0.001831630 6 6 0.003110188 -0.000823815 0.002823146 7 6 0.002911618 -0.001510538 -0.001632377 8 6 0.001463571 -0.000757963 0.000571917 9 6 -0.001326130 -0.000099212 -0.001417347 10 6 0.000390304 -0.001190671 0.000010888 11 8 -0.004677029 -0.002055937 0.001602503 12 6 0.000222411 0.003046112 0.000559015 13 1 -0.003137033 0.000720434 -0.001444602 14 6 -0.001023609 -0.002748461 0.002194363 15 1 0.000507202 -0.001142674 0.000929395 16 6 0.000452510 -0.000465604 0.000345750 17 6 -0.001135899 0.001090106 0.000430894 18 6 0.001747418 -0.002466237 -0.001764648 19 1 0.000189778 0.000327674 -0.000210901 20 1 -0.000014553 0.000358273 0.000299119 21 1 0.000273631 0.000205406 -0.000524906 22 1 0.001428576 0.000021234 -0.000083351 23 6 0.001480592 -0.000001541 0.001037474 24 1 -0.000471051 0.000450862 -0.001424802 25 6 0.001667589 0.001406739 0.000560861 26 1 0.001137319 0.000469841 -0.000224190 27 1 0.000108326 0.000074529 -0.001063847 28 1 0.000022412 -0.000437369 0.001071309 29 1 -0.000712775 -0.000480004 -0.000165797 30 6 -0.000157453 0.001859929 -0.000747846 31 6 -0.000352056 0.001728520 -0.000490521 32 1 -0.000712665 0.000659034 0.000732110 33 1 0.000448182 -0.000127219 -0.001282909 34 1 -0.000967560 0.000649958 -0.000688515 35 1 -0.000943295 -0.000817343 0.001242064 36 1 -0.001222356 0.000194243 -0.000213773 37 1 0.000316357 -0.000278456 0.000541836 38 1 0.000213154 -0.000860416 -0.000924179 39 6 -0.001864979 0.000342508 -0.001195110 40 1 0.001559402 -0.001154575 -0.001165749 41 1 -0.000659916 0.001195688 0.000340895 42 1 0.000481627 -0.000112981 0.000225556 43 16 0.001102302 -0.002267746 -0.000995875 44 16 -0.000227678 -0.003163108 0.001533187 45 6 0.001921602 0.002795203 0.000389057 46 6 0.002126796 -0.001983210 0.000993181 47 1 -0.000555841 -0.000733056 -0.001404224 48 1 -0.000541828 -0.000034143 0.000104961 49 1 -0.000288307 0.000169795 -0.000217591 50 1 -0.000596853 0.000830668 -0.000200909 51 1 0.000573656 -0.000964928 -0.001527039 52 1 -0.000446836 0.000578738 -0.000202682 53 1 -0.000271264 -0.000103498 -0.000026680 ------------------------------------------------------------------- Cartesian Forces: Max 0.005055053 RMS 0.001342930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006130379 RMS 0.001115405 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00251 0.00287 0.00352 Eigenvalues --- 0.00389 0.00443 0.00465 0.00618 0.00757 Eigenvalues --- 0.00838 0.00920 0.01315 0.01575 0.01662 Eigenvalues --- 0.01790 0.02128 0.02592 0.02781 0.02959 Eigenvalues --- 0.03312 0.03568 0.03828 0.03981 0.04028 Eigenvalues --- 0.04153 0.04236 0.04420 0.04570 0.04700 Eigenvalues --- 0.04832 0.04890 0.04934 0.05050 0.05095 Eigenvalues --- 0.05108 0.05110 0.05193 0.05287 0.05340 Eigenvalues --- 0.05434 0.05564 0.05611 0.05623 0.05631 Eigenvalues --- 0.05814 0.05869 0.05917 0.06018 0.06416 Eigenvalues --- 0.06580 0.06623 0.06745 0.07132 0.07830 Eigenvalues --- 0.07849 0.08097 0.08146 0.08638 0.08822 Eigenvalues --- 0.08915 0.09014 0.09321 0.09600 0.09759 Eigenvalues --- 0.09892 0.10248 0.10469 0.10768 0.10905 Eigenvalues --- 0.11012 0.11422 0.11823 0.12011 0.12377 Eigenvalues --- 0.13066 0.14287 0.15069 0.15492 0.15652 Eigenvalues --- 0.15911 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16018 0.16057 0.17728 Eigenvalues --- 0.18556 0.18805 0.19185 0.20340 0.20751 Eigenvalues --- 0.21300 0.22069 0.22176 0.23057 0.24027 Eigenvalues --- 0.24040 0.24301 0.24749 0.25013 0.25353 Eigenvalues --- 0.25557 0.25765 0.26009 0.26065 0.26647 Eigenvalues --- 0.27447 0.27977 0.28421 0.28615 0.29124 Eigenvalues --- 0.29448 0.29814 0.30041 0.30569 0.32069 Eigenvalues --- 0.33136 0.33699 0.33725 0.33773 0.33819 Eigenvalues --- 0.33822 0.33904 0.33975 0.33991 0.34010 Eigenvalues --- 0.34064 0.34084 0.34104 0.34111 0.34129 Eigenvalues --- 0.34134 0.34145 0.34158 0.34206 0.34212 Eigenvalues --- 0.34283 0.34324 0.34358 0.34412 0.34435 Eigenvalues --- 0.34768 0.34933 0.35207 0.35342 0.35609 Eigenvalues --- 0.50783 0.56980 0.85828 RFO step: Lambda=-3.56070008D-03 EMin= 2.29892656D-03 Quartic linear search produced a step of -0.00993. Iteration 1 RMS(Cart)= 0.04417015 RMS(Int)= 0.00049978 Iteration 2 RMS(Cart)= 0.00085022 RMS(Int)= 0.00009631 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00009631 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.98910 0.00613 -0.00008 0.02818 0.02801 3.01711 R2 2.06198 -0.00092 0.00002 -0.00345 -0.00343 2.05855 R3 2.07056 -0.00064 0.00002 -0.00231 -0.00229 2.06827 R4 2.84547 -0.00218 -0.00007 -0.00529 -0.00538 2.84010 R5 3.00733 0.00288 0.00005 0.01581 0.01585 3.02318 R6 2.96898 0.00424 -0.00007 0.02389 0.02376 2.99274 R7 2.07107 0.00085 0.00003 0.00226 0.00229 2.07336 R8 2.96206 0.00469 -0.00003 0.02116 0.02113 2.98319 R9 2.93345 0.00195 0.00008 0.00622 0.00630 2.93975 R10 2.94822 0.00237 -0.00003 0.01183 0.01191 2.96013 R11 2.87137 -0.00209 -0.00004 -0.00686 -0.00689 2.86448 R12 2.30861 0.00400 0.00007 0.00396 0.00403 2.31264 R13 2.06160 -0.00326 0.00000 -0.01041 -0.01041 2.05119 R14 2.97018 0.00408 -0.00002 0.01705 0.01709 2.98727 R15 2.07232 0.00081 0.00000 0.00247 0.00247 2.07479 R16 2.53395 -0.00168 0.00001 -0.00261 -0.00261 2.53133 R17 2.05358 -0.00138 0.00000 -0.00391 -0.00391 2.04967 R18 2.06452 -0.00176 -0.00001 -0.00500 -0.00501 2.05951 R19 2.05990 0.00024 0.00003 0.00037 0.00040 2.06030 R20 2.06729 -0.00018 0.00001 -0.00070 -0.00069 2.06660 R21 2.88814 -0.00121 -0.00003 -0.00473 -0.00479 2.88335 R22 2.91447 -0.00102 0.00001 -0.00656 -0.00665 2.90782 R23 2.07272 0.00005 0.00001 -0.00005 -0.00004 2.07269 R24 2.06443 0.00048 0.00002 0.00122 0.00124 2.06567 R25 2.87361 0.00162 0.00000 0.00585 0.00584 2.87945 R26 2.88164 0.00055 -0.00001 -0.00254 -0.00256 2.87908 R27 2.93059 0.00110 -0.00002 0.00528 0.00532 2.93590 R28 2.07031 -0.00023 0.00000 -0.00072 -0.00071 2.06960 R29 2.97575 0.00530 -0.00004 0.02089 0.02084 2.99660 R30 2.95559 -0.00069 -0.00011 0.00222 0.00218 2.95777 R31 2.06473 -0.00062 0.00002 -0.00222 -0.00220 2.06253 R32 2.06699 0.00006 0.00001 0.00013 0.00013 2.06712 R33 2.88955 -0.00235 -0.00003 -0.00907 -0.00905 2.88050 R34 2.07649 -0.00036 -0.00001 -0.00098 -0.00099 2.07550 R35 2.07130 -0.00047 0.00001 -0.00155 -0.00155 2.06975 R36 2.06664 -0.00027 0.00002 -0.00113 -0.00111 2.06553 R37 2.07333 0.00046 0.00001 0.00137 0.00137 2.07471 R38 2.05873 -0.00028 0.00002 -0.00203 -0.00201 2.05672 R39 2.07334 -0.00052 -0.00001 -0.00136 -0.00137 2.07198 R40 2.93087 -0.00002 0.00001 -0.00010 -0.00009 2.93077 R41 2.06611 0.00077 0.00001 0.00225 0.00226 2.06837 R42 2.07215 -0.00062 0.00000 -0.00196 -0.00195 2.07019 R43 2.06322 -0.00124 0.00002 -0.00409 -0.00407 2.05915 R44 2.89855 0.00106 0.00002 0.00356 0.00358 2.90213 R45 2.05225 -0.00138 0.00000 -0.00366 -0.00366 2.04859 R46 2.06600 0.00087 0.00001 0.00265 0.00266 2.06866 R47 2.07092 -0.00026 0.00001 -0.00094 -0.00093 2.06999 R48 3.56454 0.00035 -0.00013 0.00260 0.00258 3.56713 R49 3.55516 -0.00104 -0.00005 -0.00395 -0.00385 3.55131 R50 3.46288 0.00133 -0.00009 0.00639 0.00620 3.46908 R51 3.45268 -0.00019 -0.00010 0.00105 0.00089 3.45358 R52 2.88130 -0.00108 -0.00005 -0.00316 -0.00334 2.87797 R53 2.06901 -0.00062 0.00000 -0.00195 -0.00194 2.06707 R54 2.06696 0.00009 0.00001 0.00032 0.00032 2.06728 R55 2.06677 -0.00014 0.00001 -0.00053 -0.00052 2.06624 R56 2.06757 -0.00008 0.00000 -0.00023 -0.00023 2.06734 A1 1.90534 -0.00165 0.00000 -0.01274 -0.01274 1.89260 A2 1.86000 0.00067 0.00010 0.01394 0.01413 1.87414 A3 1.99067 0.00340 0.00011 0.01414 0.01420 2.00486 A4 1.83872 0.00081 -0.00006 0.00611 0.00604 1.84476 A5 1.93169 -0.00171 -0.00012 -0.01183 -0.01192 1.91977 A6 1.93001 -0.00163 -0.00004 -0.00939 -0.00961 1.92040 A7 2.06313 -0.00119 0.00020 -0.01209 -0.01178 2.05134 A8 1.94866 0.00267 -0.00020 0.01587 0.01543 1.96409 A9 1.81752 0.00060 -0.00009 0.02146 0.02149 1.83901 A10 2.07227 -0.00164 -0.00007 -0.01817 -0.01838 2.05389 A11 1.73284 0.00077 0.00005 0.01311 0.01314 1.74598 A12 1.76017 -0.00121 0.00014 -0.01315 -0.01315 1.74701 A13 2.14625 -0.00143 -0.00005 -0.01043 -0.01059 2.13566 A14 1.85897 0.00168 0.00005 0.01735 0.01734 1.87631 A15 1.92897 -0.00059 0.00003 -0.01033 -0.01032 1.91865 A16 1.85249 0.00035 0.00002 0.01094 0.01100 1.86349 A17 1.80849 0.00172 -0.00002 0.01053 0.01055 1.81905 A18 1.84860 -0.00198 -0.00003 -0.02082 -0.02076 1.82784 A19 2.16152 -0.00029 -0.00017 -0.00306 -0.00328 2.15824 A20 2.03100 0.00426 0.00014 0.01576 0.01574 2.04674 A21 2.08108 -0.00397 -0.00002 -0.01597 -0.01604 2.06504 A22 1.89224 -0.00066 -0.00009 -0.01072 -0.01079 1.88146 A23 2.12278 0.00084 0.00004 0.00424 0.00409 2.12687 A24 1.83579 -0.00134 0.00005 -0.00594 -0.00583 1.82996 A25 1.88823 -0.00006 0.00005 0.00065 0.00081 1.88904 A26 1.85462 0.00014 -0.00012 0.00395 0.00376 1.85838 A27 1.85305 0.00103 0.00005 0.00853 0.00857 1.86162 A28 2.21128 -0.00047 -0.00019 0.01373 0.01340 2.22468 A29 2.01114 0.00069 0.00004 -0.00279 -0.00267 2.00847 A30 2.04743 -0.00021 0.00013 -0.00974 -0.00958 2.03785 A31 1.96321 0.00068 0.00003 0.00336 0.00338 1.96659 A32 1.91439 0.00086 0.00006 0.00547 0.00552 1.91991 A33 1.91977 -0.00015 0.00006 -0.00270 -0.00263 1.91714 A34 1.88120 -0.00065 -0.00005 -0.00175 -0.00182 1.87939 A35 1.88869 -0.00041 -0.00003 -0.00333 -0.00335 1.88534 A36 1.89496 -0.00039 -0.00009 -0.00127 -0.00136 1.89360 A37 1.95276 0.00063 0.00001 -0.00530 -0.00565 1.94710 A38 1.89194 0.00019 -0.00003 0.00216 0.00223 1.89417 A39 1.94910 -0.00018 -0.00012 0.00647 0.00639 1.95550 A40 1.89976 -0.00060 0.00006 -0.00803 -0.00795 1.89181 A41 1.90477 -0.00049 0.00013 -0.00306 -0.00272 1.90205 A42 1.86270 0.00043 -0.00006 0.00805 0.00791 1.87061 A43 2.21786 -0.00067 -0.00006 0.00829 0.00818 2.22604 A44 2.13978 -0.00043 -0.00005 -0.00804 -0.00792 2.13186 A45 1.85499 0.00101 0.00005 -0.00368 -0.00379 1.85120 A46 1.81791 -0.00055 -0.00008 -0.00884 -0.00877 1.80914 A47 1.93224 -0.00067 -0.00002 -0.00689 -0.00696 1.92528 A48 2.03122 0.00120 0.00019 0.00710 0.00728 2.03850 A49 1.96767 0.00069 -0.00009 0.01399 0.01391 1.98158 A50 1.77084 -0.00060 -0.00002 -0.00360 -0.00371 1.76713 A51 1.93577 -0.00002 0.00000 -0.00065 -0.00062 1.93515 A52 1.77852 0.00110 0.00004 0.00407 0.00406 1.78258 A53 1.94231 0.00040 0.00002 0.00600 0.00605 1.94836 A54 1.96053 -0.00079 0.00002 -0.00485 -0.00482 1.95571 A55 1.96560 -0.00121 -0.00002 -0.00871 -0.00876 1.95684 A56 1.96035 -0.00002 -0.00003 -0.00120 -0.00118 1.95917 A57 1.85903 0.00047 -0.00002 0.00433 0.00429 1.86332 A58 1.90255 0.00045 0.00005 -0.01151 -0.01140 1.89115 A59 1.93167 -0.00026 0.00002 0.00577 0.00577 1.93744 A60 1.91555 -0.00010 -0.00001 -0.00235 -0.00243 1.91313 A61 1.93786 0.00027 -0.00005 0.00853 0.00841 1.94627 A62 1.91725 -0.00051 -0.00001 -0.00237 -0.00239 1.91485 A63 1.85869 0.00013 0.00000 0.00220 0.00222 1.86090 A64 1.99852 0.00092 -0.00005 0.00656 0.00634 2.00486 A65 1.88400 -0.00003 0.00011 0.00064 0.00075 1.88475 A66 1.88612 -0.00016 0.00009 -0.00341 -0.00331 1.88281 A67 1.94281 -0.00050 -0.00015 0.00698 0.00677 1.94958 A68 1.89436 -0.00056 0.00004 -0.01432 -0.01417 1.88019 A69 1.85168 0.00031 -0.00003 0.00313 0.00311 1.85479 A70 1.81067 -0.00031 -0.00001 -0.00155 -0.00170 1.80898 A71 1.95245 0.00082 0.00008 0.00634 0.00647 1.95892 A72 1.92799 0.00005 -0.00002 0.00213 0.00214 1.93013 A73 1.95462 -0.00082 0.00000 -0.00637 -0.00634 1.94828 A74 1.95010 0.00022 -0.00005 -0.00138 -0.00139 1.94871 A75 1.86946 0.00006 0.00000 0.00091 0.00087 1.87032 A76 1.89926 0.00140 0.00006 0.00886 0.00889 1.90814 A77 1.93825 -0.00212 0.00001 -0.01587 -0.01584 1.92241 A78 1.99082 0.00087 0.00001 0.00692 0.00690 1.99772 A79 1.88343 0.00000 0.00000 -0.00298 -0.00296 1.88047 A80 1.86984 -0.00077 -0.00005 -0.00016 -0.00029 1.86955 A81 1.87833 0.00063 -0.00002 0.00318 0.00318 1.88150 A82 1.63321 -0.00102 0.00003 -0.00413 -0.00411 1.62910 A83 1.99139 -0.00031 -0.00010 -0.00898 -0.00906 1.98232 A84 2.04300 0.00155 0.00009 0.01065 0.01067 2.05367 A85 1.92113 0.00153 0.00006 0.01288 0.01297 1.93409 A86 2.02223 0.00061 -0.00003 0.00745 0.00744 2.02968 A87 1.85050 -0.00201 -0.00005 -0.01499 -0.01506 1.83544 A88 1.99951 0.00032 0.00003 0.00201 0.00204 2.00156 A89 1.90943 0.00110 0.00003 0.00563 0.00566 1.91510 A90 1.92265 -0.00104 0.00003 -0.00681 -0.00677 1.91588 A91 1.87572 -0.00074 0.00002 -0.00486 -0.00484 1.87088 A92 1.87077 0.00059 -0.00010 0.00738 0.00728 1.87805 A93 1.88171 -0.00027 -0.00001 -0.00370 -0.00370 1.87801 A94 1.95133 0.00007 0.00007 -0.00178 -0.00179 1.94954 A95 2.00942 0.00238 -0.00021 0.03298 0.03285 2.04227 A96 1.84845 0.00091 0.00011 0.01210 0.01214 1.86059 A97 1.88333 -0.00160 0.00008 -0.02317 -0.02319 1.86015 A98 1.90227 -0.00080 -0.00006 -0.01175 -0.01191 1.89036 A99 1.86480 -0.00110 0.00001 -0.01000 -0.01045 1.85435 A100 1.72086 0.00023 -0.00001 0.00520 0.00545 1.72630 A101 1.67344 0.00185 0.00000 0.01439 0.01466 1.68811 A102 1.88593 0.00013 0.00003 -0.00017 -0.00022 1.88571 A103 1.88517 -0.00017 0.00007 -0.01070 -0.01063 1.87454 A104 1.91888 -0.00056 -0.00004 0.00008 0.00000 1.91888 A105 1.95460 -0.00101 -0.00003 -0.00724 -0.00730 1.94730 A106 1.92733 0.00106 0.00003 0.00894 0.00898 1.93631 A107 1.89148 0.00050 -0.00005 0.00862 0.00858 1.90007 A108 1.87271 -0.00095 -0.00002 -0.00676 -0.00689 1.86581 A109 1.92840 -0.00012 -0.00002 -0.00039 -0.00041 1.92798 A110 1.88645 0.00015 0.00008 -0.00586 -0.00572 1.88073 A111 1.93720 0.00021 0.00003 0.00338 0.00349 1.94069 A112 1.94543 0.00048 -0.00002 0.00219 0.00208 1.94751 A113 1.89325 0.00021 -0.00004 0.00702 0.00695 1.90020 D1 2.35517 -0.00068 0.00013 0.00979 0.00985 2.36503 D2 -0.14263 0.00009 0.00026 0.03626 0.03665 -0.10598 D3 -2.02738 0.00012 0.00022 0.03437 0.03450 -1.99288 D4 -1.95023 -0.00018 0.00011 0.01790 0.01786 -1.93237 D5 1.83515 0.00059 0.00024 0.04438 0.04466 1.87981 D6 -0.04960 0.00062 0.00020 0.04249 0.04252 -0.00709 D7 0.18446 0.00039 0.00021 0.02498 0.02523 0.20969 D8 -2.31334 0.00116 0.00034 0.05145 0.05202 -2.26132 D9 2.08509 0.00119 0.00030 0.04956 0.04988 2.13497 D10 1.70471 -0.00070 -0.00039 0.00629 0.00578 1.71049 D11 -1.25621 -0.00071 -0.00032 -0.00054 -0.00099 -1.25720 D12 -0.45183 0.00029 -0.00038 0.02190 0.02151 -0.43031 D13 2.87043 0.00029 -0.00031 0.01506 0.01475 2.88518 D14 -2.48264 0.00132 -0.00021 0.02726 0.02694 -2.45570 D15 0.83962 0.00131 -0.00014 0.02043 0.02017 0.85979 D16 -0.89953 0.00047 0.00005 -0.00747 -0.00733 -0.90686 D17 1.23920 0.00148 0.00009 0.01668 0.01678 1.25598 D18 -3.04374 -0.00023 0.00009 -0.00349 -0.00344 -3.04717 D19 1.55247 0.00124 -0.00013 -0.02315 -0.02293 1.52954 D20 -2.59199 0.00226 -0.00009 0.00100 0.00119 -2.59080 D21 -0.59174 0.00055 -0.00009 -0.01917 -0.01903 -0.61077 D22 -2.84773 -0.00029 0.00004 -0.03693 -0.03684 -2.88456 D23 -0.70900 0.00073 0.00008 -0.01278 -0.01272 -0.72172 D24 1.29125 -0.00098 0.00009 -0.03295 -0.03294 1.25831 D25 -3.13479 -0.00030 -0.00004 0.00733 0.00728 -3.12751 D26 0.99110 -0.00006 -0.00004 0.01418 0.01430 1.00540 D27 -1.06507 -0.00066 -0.00001 -0.00042 -0.00066 -1.06573 D28 0.65433 0.00027 -0.00002 0.03138 0.03141 0.68573 D29 -1.50296 0.00051 -0.00002 0.03823 0.03842 -1.46454 D30 2.72405 -0.00009 0.00001 0.02363 0.02346 2.74751 D31 -1.21322 0.00072 -0.00014 0.03067 0.03047 -1.18275 D32 2.91268 0.00096 -0.00014 0.03752 0.03748 2.95016 D33 0.85651 0.00035 -0.00011 0.02292 0.02252 0.87903 D34 -0.46574 0.00049 -0.00034 0.01227 0.01194 -0.45380 D35 2.82575 0.00070 -0.00002 0.03882 0.03896 2.86471 D36 -2.60743 -0.00114 -0.00039 -0.01480 -0.01506 -2.62249 D37 0.68406 -0.00093 -0.00007 0.01175 0.01196 0.69603 D38 1.73254 0.00023 -0.00035 -0.00012 -0.00053 1.73201 D39 -1.25915 0.00044 -0.00004 0.02642 0.02649 -1.23266 D40 -1.19542 0.00016 -0.00005 0.02630 0.02609 -1.16933 D41 2.99432 -0.00006 -0.00005 0.02258 0.02237 3.01669 D42 0.91123 -0.00002 -0.00002 0.02243 0.02225 0.93348 D43 1.11864 -0.00025 -0.00006 0.03226 0.03232 1.15096 D44 -0.97481 -0.00047 -0.00006 0.02855 0.02860 -0.94621 D45 -3.05789 -0.00043 -0.00003 0.02839 0.02847 -3.02942 D46 3.03362 0.00099 -0.00009 0.03995 0.03990 3.07352 D47 0.94017 0.00078 -0.00009 0.03624 0.03618 0.97635 D48 -1.14292 0.00082 -0.00006 0.03608 0.03606 -1.10686 D49 0.79368 -0.00006 0.00009 0.01997 0.02003 0.81372 D50 2.96800 -0.00010 -0.00005 0.03422 0.03408 3.00208 D51 -1.31958 0.00017 0.00001 0.03648 0.03642 -1.28317 D52 -1.53666 0.00088 0.00015 0.03248 0.03274 -1.50392 D53 0.63766 0.00085 0.00001 0.04674 0.04678 0.68444 D54 2.63326 0.00112 0.00007 0.04900 0.04913 2.68238 D55 2.80046 0.00054 0.00015 0.02392 0.02426 2.82472 D56 -1.30840 0.00051 0.00000 0.03818 0.03830 -1.27010 D57 0.68720 0.00078 0.00007 0.04044 0.04064 0.72784 D58 -0.00905 -0.00087 -0.00010 0.01663 0.01648 0.00742 D59 2.19457 -0.00090 -0.00008 0.01045 0.01033 2.20490 D60 -1.98721 -0.00010 0.00006 0.01968 0.01961 -1.96760 D61 2.97859 -0.00041 -0.00041 -0.00804 -0.00823 2.97036 D62 -1.10097 -0.00044 -0.00039 -0.01423 -0.01438 -1.11535 D63 1.00044 0.00036 -0.00025 -0.00499 -0.00510 0.99534 D64 -2.51644 -0.00035 0.00002 -0.02207 -0.02195 -2.53839 D65 1.64728 -0.00048 0.00019 -0.02984 -0.02966 1.61762 D66 -0.58393 -0.00087 0.00004 -0.02870 -0.02863 -0.61256 D67 -0.31101 -0.00065 -0.00002 -0.03337 -0.03332 -0.34433 D68 -2.43047 -0.00079 0.00014 -0.04114 -0.04103 -2.47151 D69 1.62150 -0.00118 0.00000 -0.04000 -0.04001 1.58149 D70 1.67368 -0.00001 -0.00012 -0.02439 -0.02441 1.64927 D71 -0.44579 -0.00015 0.00005 -0.03215 -0.03211 -0.47790 D72 -2.67700 -0.00054 -0.00010 -0.03102 -0.03109 -2.70809 D73 0.15573 -0.00018 -0.00004 -0.02187 -0.02204 0.13369 D74 -2.53564 -0.00015 0.00009 -0.01032 -0.01029 -2.54593 D75 3.11335 -0.00009 -0.00012 -0.01421 -0.01450 3.09886 D76 0.42198 -0.00006 0.00001 -0.00267 -0.00275 0.41924 D77 1.10995 0.00064 -0.00010 0.02019 0.01992 1.12987 D78 -1.02620 0.00016 -0.00008 0.01345 0.01331 -1.01289 D79 -3.07271 0.00022 -0.00009 0.00874 0.00862 -3.06409 D80 -0.98507 0.00087 -0.00016 0.03201 0.03178 -0.95329 D81 -3.12121 0.00040 -0.00014 0.02527 0.02517 -3.09605 D82 1.11546 0.00045 -0.00014 0.02056 0.02048 1.13594 D83 -3.03226 0.00033 0.00000 0.01708 0.01691 -3.01534 D84 1.11478 -0.00015 0.00001 0.01034 0.01030 1.12508 D85 -0.93173 -0.00009 0.00001 0.00563 0.00561 -0.92612 D86 -0.89726 -0.00079 0.00011 -0.03394 -0.03391 -0.93117 D87 1.32955 0.00113 -0.00005 -0.01003 -0.01027 1.31928 D88 -2.93470 -0.00145 -0.00003 -0.04044 -0.04035 -2.97506 D89 1.19317 -0.00055 0.00011 -0.03983 -0.03979 1.15338 D90 -2.86320 0.00137 -0.00004 -0.01592 -0.01615 -2.87935 D91 -0.84427 -0.00121 -0.00002 -0.04633 -0.04623 -0.89050 D92 -3.06327 -0.00064 0.00015 -0.03636 -0.03624 -3.09951 D93 -0.83646 0.00128 -0.00001 -0.01244 -0.01260 -0.84906 D94 1.18247 -0.00130 0.00002 -0.04286 -0.04268 1.13979 D95 -2.28549 0.00095 -0.00009 0.03971 0.03965 -2.24584 D96 -0.17537 0.00021 -0.00006 0.03445 0.03439 -0.14098 D97 1.90544 0.00085 -0.00002 0.04116 0.04119 1.94663 D98 0.46422 0.00069 -0.00022 0.02816 0.02794 0.49217 D99 2.57434 -0.00005 -0.00019 0.02290 0.02268 2.59703 D100 -1.62803 0.00059 -0.00014 0.02962 0.02948 -1.59855 D101 1.89889 -0.00024 0.00003 -0.02446 -0.02439 1.87450 D102 -2.39689 0.00087 0.00009 -0.01446 -0.01430 -2.41119 D103 -0.22197 -0.00091 0.00001 -0.03479 -0.03479 -0.25677 D104 -0.87260 0.00009 0.00016 -0.01804 -0.01788 -0.89049 D105 1.11480 0.00121 0.00021 -0.00804 -0.00780 1.10701 D106 -2.99346 -0.00058 0.00014 -0.02838 -0.02829 -3.02175 D107 1.40076 0.00109 0.00007 0.01726 0.01742 1.41818 D108 -2.78344 0.00050 0.00008 0.01222 0.01235 -2.77109 D109 -0.70075 0.00084 0.00008 0.01859 0.01873 -0.68203 D110 -2.78668 0.00030 -0.00005 0.01083 0.01081 -2.77586 D111 -0.68769 -0.00030 -0.00004 0.00579 0.00574 -0.68195 D112 1.39499 0.00005 -0.00004 0.01216 0.01212 1.40711 D113 -0.71539 0.00024 -0.00010 0.01439 0.01432 -0.70107 D114 1.38359 -0.00036 -0.00009 0.00935 0.00925 1.39284 D115 -2.81690 -0.00001 -0.00009 0.01572 0.01563 -2.80128 D116 -0.99882 -0.00024 -0.00003 0.01142 0.01132 -0.98750 D117 -3.04579 0.00015 0.00004 0.01976 0.01977 -3.02603 D118 1.13859 0.00118 0.00008 0.02426 0.02423 1.16282 D119 0.96086 -0.00077 -0.00006 0.00164 0.00159 0.96245 D120 -1.08611 -0.00037 0.00002 0.00997 0.01004 -1.07608 D121 3.09827 0.00066 0.00006 0.01447 0.01450 3.11278 D122 3.05489 -0.00032 -0.00017 0.01561 0.01542 3.07031 D123 1.00791 0.00008 -0.00009 0.02394 0.02387 1.03178 D124 -1.09089 0.00111 -0.00005 0.02844 0.02833 -1.06255 D125 0.16689 0.00024 0.00019 -0.02134 -0.02116 0.14573 D126 -1.94177 -0.00012 0.00009 -0.02464 -0.02455 -1.96631 D127 2.24403 0.00023 0.00013 -0.02041 -0.02031 2.22372 D128 -1.91570 -0.00031 0.00015 -0.02672 -0.02654 -1.94224 D129 2.25883 -0.00067 0.00006 -0.03002 -0.02993 2.22890 D130 0.16145 -0.00033 0.00010 -0.02579 -0.02570 0.13575 D131 2.26852 -0.00004 0.00021 -0.02522 -0.02501 2.24352 D132 0.15987 -0.00040 0.00012 -0.02853 -0.02840 0.13147 D133 -1.93752 -0.00006 0.00016 -0.02430 -0.02416 -1.96168 D134 -1.07140 -0.00003 -0.00001 -0.01696 -0.01688 -1.08828 D135 3.06895 -0.00029 0.00000 -0.02831 -0.02823 3.04072 D136 1.03732 -0.00005 0.00010 -0.02745 -0.02727 1.01005 D137 1.06101 0.00012 0.00001 -0.01192 -0.01190 1.04911 D138 -1.08182 -0.00014 0.00002 -0.02327 -0.02326 -1.10508 D139 -3.11345 0.00010 0.00012 -0.02241 -0.02230 -3.13575 D140 3.11230 0.00013 -0.00002 -0.00550 -0.00553 3.10676 D141 0.96946 -0.00013 -0.00001 -0.01685 -0.01689 0.95257 D142 -1.06217 0.00012 0.00009 -0.01600 -0.01593 -1.07809 D143 1.31950 0.00064 -0.00003 0.01734 0.01743 1.33693 D144 3.12873 0.00011 -0.00001 0.01512 0.01513 -3.13933 D145 -0.95481 0.00048 -0.00004 0.02240 0.02230 -0.93251 D146 -2.89296 0.00024 0.00001 0.00972 0.00982 -2.88314 D147 -1.08373 -0.00029 0.00003 0.00750 0.00752 -1.07621 D148 1.11592 0.00008 0.00000 0.01478 0.01469 1.13061 D149 -0.76692 0.00008 -0.00001 0.00683 0.00688 -0.76004 D150 1.04231 -0.00046 0.00001 0.00460 0.00458 1.04690 D151 -3.04123 -0.00008 -0.00002 0.01188 0.01175 -3.02948 D152 0.72222 0.00070 -0.00009 0.05383 0.05380 0.77602 D153 2.82931 0.00077 -0.00002 0.05309 0.05314 2.88245 D154 -1.38831 0.00049 0.00001 0.04792 0.04799 -1.34032 D155 -1.18007 0.00055 -0.00017 0.04667 0.04644 -1.13363 D156 0.92702 0.00062 -0.00010 0.04593 0.04578 0.97280 D157 2.99258 0.00033 -0.00008 0.04076 0.04063 3.03321 D158 2.96650 -0.00029 -0.00019 0.03660 0.03640 3.00290 D159 -1.20959 -0.00022 -0.00012 0.03587 0.03574 -1.17385 D160 0.85597 -0.00051 -0.00010 0.03070 0.03059 0.88656 D161 -2.05637 -0.00037 -0.00003 -0.01542 -0.01558 -2.07196 D162 2.03395 -0.00091 -0.00003 -0.01852 -0.01816 2.01578 D163 -0.00942 0.00140 -0.00001 0.01207 0.01194 0.00253 D164 2.57237 0.00156 -0.00017 0.02981 0.02975 2.60212 D165 -1.60885 0.00174 -0.00006 0.02830 0.02807 -1.58079 D166 0.42196 -0.00114 0.00001 -0.01021 -0.01007 0.41189 D167 -0.52067 -0.00133 0.00000 -0.01000 -0.00999 -0.53066 D168 -2.63848 -0.00009 -0.00002 0.00499 0.00493 -2.63355 D169 1.58394 -0.00029 0.00002 0.00083 0.00082 1.58477 D170 -0.80189 0.00045 0.00001 0.00514 0.00501 -0.79688 D171 1.31218 0.00005 0.00003 0.00481 0.00473 1.31691 D172 -2.90195 0.00033 0.00001 0.00957 0.00948 -2.89247 D173 0.88006 -0.00022 0.00000 -0.00314 -0.00322 0.87683 D174 -1.22846 0.00040 0.00002 -0.00039 -0.00041 -1.22887 D175 2.94222 -0.00035 0.00006 -0.01316 -0.01318 2.92903 D176 2.95425 -0.00094 0.00008 -0.02073 -0.02067 2.93358 D177 0.84573 -0.00032 0.00010 -0.01798 -0.01786 0.82787 D178 -1.26678 -0.00107 0.00014 -0.03075 -0.03063 -1.29741 D179 -1.21926 -0.00024 0.00002 -0.00845 -0.00846 -1.22773 D180 2.95541 0.00037 0.00004 -0.00570 -0.00565 2.94975 D181 0.84290 -0.00037 0.00008 -0.01847 -0.01842 0.82447 Item Value Threshold Converged? Maximum Force 0.006130 0.000450 NO RMS Force 0.001115 0.000300 NO Maximum Displacement 0.219002 0.001800 NO RMS Displacement 0.044249 0.001200 NO Predicted change in Energy=-2.020385D-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 0.213154 -0.307598 1.806346 2 6 0 0.946701 0.806835 0.929400 3 1 0 0.624711 -1.280727 1.541205 4 1 0 0.496289 -0.140828 2.850334 5 6 0 0.036202 1.940160 0.261624 6 6 0 -1.230024 1.598118 -0.616878 7 6 0 -1.398856 0.297448 -1.376780 8 6 0 -1.283953 -0.330056 1.676271 9 6 0 -0.448913 2.882089 1.400689 10 6 0 2.841088 1.307765 -0.755327 11 8 0 -2.023543 2.504245 -0.833528 12 6 0 -2.022580 -1.136194 0.902388 13 1 0 -0.519970 -0.311847 -1.191030 14 6 0 -2.678689 -0.613110 -1.198375 15 1 0 -1.799033 0.498645 2.149964 16 6 0 -2.124296 -2.057297 -1.342204 17 6 0 1.849749 2.101225 -1.601343 18 6 0 0.911572 2.852065 -0.663507 19 1 0 1.295488 1.440614 -2.281538 20 1 0 2.392160 2.814955 -2.230618 21 1 0 0.241375 3.519481 -1.211333 22 1 0 1.526348 3.494324 -0.019372 23 6 0 -1.546623 -2.331743 0.086354 24 1 0 -3.434370 -0.357979 -1.948898 25 6 0 -4.455981 -1.723406 0.310323 26 1 0 -2.910471 -2.765227 -1.610561 27 1 0 -1.357832 -2.127506 -2.119485 28 1 0 -0.461501 -2.414369 0.071207 29 1 0 -1.936366 -3.265936 0.507745 30 6 0 -3.318845 -0.670448 0.251263 31 6 0 -3.949181 0.630953 0.768491 32 1 0 -4.881325 -1.741093 1.318674 33 1 0 -5.257607 -1.452455 -0.385451 34 1 0 -4.141816 -2.740338 0.076879 35 1 0 -3.248540 1.444111 0.920390 36 1 0 -4.704693 0.983082 0.058879 37 1 0 -4.452764 0.444836 1.723296 38 1 0 -1.361221 0.583551 -2.436113 39 6 0 2.135377 0.214866 0.066439 40 1 0 1.513306 1.414390 1.646080 41 1 0 3.336687 1.997127 -0.060939 42 1 0 3.622476 0.845808 -1.364352 43 16 0 1.710949 -1.175123 -1.138127 44 16 0 3.375689 -0.503262 1.281996 45 6 0 2.771508 -2.496828 -0.432211 46 6 0 3.992256 -1.837184 0.195510 47 1 0 3.052041 -3.164125 -1.252278 48 1 0 2.209602 -3.068287 0.312399 49 1 0 4.658662 -1.429727 -0.569620 50 1 0 4.554815 -2.540308 0.816764 51 1 0 -1.132841 2.388850 2.091137 52 1 0 -0.968616 3.742054 0.977558 53 1 0 0.409149 3.243168 1.974543 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3697877 0.2003989 0.1648068 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 2571.8452095018 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 = 2571.7629946356 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= 0.999987 0.001567 0.003891 0.002795 Ang= 0.58 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= 26107500. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2914. Iteration 1 A*A^-1 deviation from orthogonality is 2.49D-15 for 2916 651. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2914. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2356 981. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1651.85893627 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 -0.000277843 -0.000976233 -0.000230435 2 6 -0.001082905 -0.000264295 0.001959982 3 1 0.001001840 -0.001167885 0.000206510 4 1 0.000105235 -0.000021414 -0.000444420 5 6 0.000186758 0.000347580 -0.000625664 6 6 0.000582948 -0.002887511 -0.000619769 7 6 0.000549969 0.002137497 0.000469013 8 6 0.000525822 -0.001139540 -0.001916971 9 6 0.000825195 -0.000383542 0.001947692 10 6 0.000320739 -0.000589362 -0.000395291 11 8 -0.000963554 0.003011683 -0.001176834 12 6 0.000846631 0.001145981 0.001363714 13 1 -0.000077905 0.000254813 0.000636855 14 6 0.000030623 -0.000854636 0.000799886 15 1 -0.000901586 -0.000542852 -0.001015762 16 6 -0.000908173 0.000109154 -0.000134137 17 6 -0.000294753 -0.000246108 -0.000493665 18 6 -0.000420875 -0.000286509 -0.000213283 19 1 0.000228886 0.000244796 -0.000124326 20 1 -0.000232335 -0.000429421 0.000123294 21 1 -0.000450359 0.000016618 0.000169833 22 1 -0.000098623 0.000276695 0.000320200 23 6 0.000737186 -0.000896268 -0.001482303 24 1 -0.000082104 0.000336866 -0.000278994 25 6 -0.000166500 -0.001125066 0.000345030 26 1 -0.000006873 0.000130942 0.000430813 27 1 0.000058168 0.000395124 -0.000520758 28 1 0.001278520 -0.000082359 -0.000109013 29 1 -0.000525443 -0.000242529 -0.000221610 30 6 0.000186870 0.000805197 -0.001154223 31 6 0.000667996 -0.000586074 -0.000364443 32 1 0.000074553 -0.000193941 -0.000057462 33 1 -0.000214417 -0.000025525 0.000271357 34 1 0.000100263 -0.000138848 0.000324861 35 1 0.000491776 -0.001303583 -0.001539790 36 1 -0.000150319 0.000151600 0.000446115 37 1 0.000322290 -0.000051384 -0.000444638 38 1 0.000013561 0.000212097 0.000364798 39 6 0.000201681 0.001225550 0.000671572 40 1 -0.000037310 0.000641401 0.000211629 41 1 -0.000232206 -0.000101574 -0.000342825 42 1 -0.000085317 0.000065132 -0.000445990 43 16 -0.000538463 0.001373341 0.002191218 44 16 -0.000919045 0.001059532 0.000133444 45 6 0.000556647 0.001077901 0.000075054 46 6 -0.000171197 -0.000758920 0.000182012 47 1 -0.000421252 -0.000492334 -0.000084201 48 1 -0.000009130 -0.000397739 -0.000308090 49 1 0.000019486 0.000145044 0.000122111 50 1 -0.000342265 0.000444671 -0.000279410 51 1 0.000083353 0.000912414 0.000903663 52 1 -0.000380295 -0.000414506 0.000330204 53 1 -0.000005950 0.000078327 0.000023448 ------------------------------------------------------------------- Cartesian Forces: Max 0.003011683 RMS 0.000747328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005075134 RMS 0.000819153 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 2 4 5 DE= -9.39D-04 DEPred=-2.02D-03 R= 4.65D-01 Trust test= 4.65D-01 RLast= 3.66D-01 DXMaxT set to 2.52D-01 ITU= 0 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00241 0.00291 0.00350 Eigenvalues --- 0.00401 0.00451 0.00478 0.00597 0.00777 Eigenvalues --- 0.00906 0.00917 0.01337 0.01579 0.01708 Eigenvalues --- 0.01791 0.02153 0.02640 0.02797 0.03002 Eigenvalues --- 0.03192 0.03579 0.03805 0.04036 0.04070 Eigenvalues --- 0.04155 0.04272 0.04500 0.04602 0.04726 Eigenvalues --- 0.04821 0.04876 0.04929 0.05062 0.05084 Eigenvalues --- 0.05092 0.05096 0.05216 0.05299 0.05315 Eigenvalues --- 0.05511 0.05564 0.05613 0.05632 0.05673 Eigenvalues --- 0.05822 0.05844 0.05962 0.06056 0.06371 Eigenvalues --- 0.06636 0.06669 0.06813 0.07247 0.07711 Eigenvalues --- 0.07742 0.08074 0.08093 0.08687 0.08755 Eigenvalues --- 0.08893 0.09040 0.09356 0.09774 0.09790 Eigenvalues --- 0.09868 0.10279 0.10405 0.10860 0.10883 Eigenvalues --- 0.11035 0.11474 0.11840 0.11988 0.12543 Eigenvalues --- 0.13076 0.14354 0.15125 0.15567 0.15678 Eigenvalues --- 0.15922 0.15930 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16009 0.16194 0.17791 Eigenvalues --- 0.18463 0.18957 0.19546 0.20418 0.20786 Eigenvalues --- 0.21365 0.22000 0.22148 0.23220 0.24023 Eigenvalues --- 0.24168 0.24301 0.24703 0.25347 0.25384 Eigenvalues --- 0.25708 0.25873 0.26049 0.26575 0.27433 Eigenvalues --- 0.27736 0.28314 0.28594 0.29023 0.29336 Eigenvalues --- 0.29682 0.30045 0.30439 0.30704 0.32530 Eigenvalues --- 0.33139 0.33706 0.33726 0.33778 0.33821 Eigenvalues --- 0.33828 0.33918 0.33976 0.33986 0.34017 Eigenvalues --- 0.34066 0.34082 0.34099 0.34113 0.34120 Eigenvalues --- 0.34136 0.34146 0.34183 0.34201 0.34213 Eigenvalues --- 0.34283 0.34325 0.34357 0.34418 0.34443 Eigenvalues --- 0.34816 0.34973 0.35314 0.35456 0.36428 Eigenvalues --- 0.49098 0.55502 0.85736 RFO step: Lambda=-1.23399336D-03 EMin= 2.27253473D-03 Quartic linear search produced a step of -0.32090. Iteration 1 RMS(Cart)= 0.03390528 RMS(Int)= 0.00086949 Iteration 2 RMS(Cart)= 0.00097684 RMS(Int)= 0.00012660 Iteration 3 RMS(Cart)= 0.00000110 RMS(Int)= 0.00012660 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.01711 -0.00508 -0.00899 0.00109 -0.00792 3.00919 R2 2.05855 0.00107 0.00110 0.00054 0.00164 2.06019 R3 2.06827 0.00021 0.00073 -0.00067 0.00006 2.06833 R4 2.84010 -0.00249 0.00173 -0.01082 -0.00915 2.83095 R5 3.02318 -0.00205 -0.00509 0.00326 -0.00185 3.02134 R6 2.99274 -0.00375 -0.00762 0.00070 -0.00690 2.98584 R7 2.07336 0.00009 -0.00073 0.00198 0.00125 2.07461 R8 2.98319 -0.00261 -0.00678 0.00627 -0.00041 2.98278 R9 2.93975 -0.00190 -0.00202 0.00042 -0.00160 2.93815 R10 2.96013 -0.00025 -0.00382 0.00433 0.00046 2.96059 R11 2.86448 -0.00018 0.00221 -0.00416 -0.00184 2.86264 R12 2.31264 0.00087 -0.00129 0.00400 0.00270 2.31534 R13 2.05119 0.00001 0.00334 -0.00573 -0.00239 2.04880 R14 2.98727 -0.00334 -0.00548 0.00279 -0.00262 2.98465 R15 2.07479 -0.00022 -0.00079 0.00111 0.00032 2.07511 R16 2.53133 -0.00067 0.00084 -0.00336 -0.00264 2.52869 R17 2.04967 0.00099 0.00125 -0.00070 0.00055 2.05022 R18 2.05951 0.00119 0.00161 -0.00107 0.00054 2.06005 R19 2.06030 0.00034 -0.00013 0.00126 0.00113 2.06143 R20 2.06660 0.00001 0.00022 -0.00026 -0.00004 2.06657 R21 2.88335 0.00107 0.00154 -0.00023 0.00134 2.88469 R22 2.90782 0.00200 0.00214 0.00288 0.00506 2.91288 R23 2.07269 0.00021 0.00001 0.00059 0.00060 2.07329 R24 2.06567 -0.00019 -0.00040 0.00064 0.00024 2.06592 R25 2.87945 0.00005 -0.00187 0.00344 0.00156 2.88102 R26 2.87908 -0.00055 0.00082 -0.00053 0.00030 2.87938 R27 2.93590 -0.00055 -0.00171 0.00052 -0.00121 2.93469 R28 2.06960 -0.00019 0.00023 -0.00077 -0.00054 2.06906 R29 2.99660 -0.00278 -0.00669 0.00691 0.00020 2.99679 R30 2.95777 0.00073 -0.00070 -0.00146 -0.00223 2.95554 R31 2.06253 0.00040 0.00071 -0.00027 0.00044 2.06297 R32 2.06712 -0.00025 -0.00004 -0.00034 -0.00038 2.06674 R33 2.88050 0.00080 0.00291 -0.00381 -0.00092 2.87957 R34 2.07550 -0.00026 0.00032 -0.00126 -0.00095 2.07455 R35 2.06975 0.00023 0.00050 -0.00040 0.00010 2.06985 R36 2.06553 0.00036 0.00036 0.00031 0.00067 2.06620 R37 2.07471 -0.00021 -0.00044 0.00048 0.00004 2.07474 R38 2.05672 0.00122 0.00065 0.00196 0.00261 2.05933 R39 2.07198 -0.00038 0.00044 -0.00176 -0.00132 2.07065 R40 2.93077 0.00043 0.00003 0.00101 0.00104 2.93181 R41 2.06837 -0.00020 -0.00073 0.00110 0.00038 2.06874 R42 2.07019 0.00026 0.00063 -0.00064 -0.00001 2.07018 R43 2.05915 0.00032 0.00131 -0.00159 -0.00028 2.05887 R44 2.90213 -0.00023 -0.00115 0.00192 0.00077 2.90290 R45 2.04859 0.00175 0.00118 0.00068 0.00186 2.05045 R46 2.06866 0.00011 -0.00085 0.00187 0.00102 2.06968 R47 2.06999 -0.00019 0.00030 -0.00080 -0.00050 2.06949 R48 3.56713 0.00094 -0.00083 0.00308 0.00222 3.56935 R49 3.55131 -0.00045 0.00124 -0.00499 -0.00379 3.54752 R50 3.46908 -0.00018 -0.00199 0.00262 0.00065 3.46973 R51 3.45358 -0.00009 -0.00029 -0.00108 -0.00136 3.45222 R52 2.87797 -0.00012 0.00107 -0.00273 -0.00163 2.87634 R53 2.06707 0.00012 0.00062 -0.00090 -0.00028 2.06678 R54 2.06728 -0.00049 -0.00010 -0.00077 -0.00087 2.06641 R55 2.06624 -0.00017 0.00017 -0.00055 -0.00038 2.06586 R56 2.06734 -0.00010 0.00007 -0.00036 -0.00028 2.06706 A1 1.89260 0.00039 0.00409 -0.01065 -0.00656 1.88603 A2 1.87414 -0.00010 -0.00454 0.01112 0.00659 1.88072 A3 2.00486 -0.00233 -0.00456 -0.00255 -0.00717 1.99769 A4 1.84476 -0.00002 -0.00194 0.00738 0.00545 1.85021 A5 1.91977 0.00151 0.00383 -0.00388 -0.00013 1.91964 A6 1.92040 0.00068 0.00308 -0.00037 0.00283 1.92323 A7 2.05134 0.00032 0.00378 -0.00239 0.00135 2.05269 A8 1.96409 -0.00183 -0.00495 -0.00260 -0.00742 1.95667 A9 1.83901 -0.00036 -0.00690 0.00780 0.00083 1.83984 A10 2.05389 0.00159 0.00590 -0.00636 -0.00051 2.05339 A11 1.74598 -0.00036 -0.00422 0.00958 0.00535 1.75133 A12 1.74701 0.00068 0.00422 -0.00081 0.00348 1.75049 A13 2.13566 0.00127 0.00340 -0.00326 0.00034 2.13600 A14 1.87631 -0.00131 -0.00556 0.00554 -0.00007 1.87625 A15 1.91865 0.00021 0.00331 -0.00547 -0.00223 1.91642 A16 1.86349 -0.00055 -0.00353 0.00099 -0.00261 1.86088 A17 1.81905 -0.00121 -0.00339 0.00090 -0.00255 1.81650 A18 1.82784 0.00181 0.00666 0.00204 0.00874 1.83658 A19 2.15824 -0.00083 0.00105 -0.00085 -0.00051 2.15773 A20 2.04674 -0.00182 -0.00505 0.01130 0.00482 2.05156 A21 2.06504 0.00273 0.00515 0.00221 0.00591 2.07095 A22 1.88146 0.00081 0.00346 -0.00423 -0.00070 1.88075 A23 2.12687 -0.00179 -0.00131 -0.00253 -0.00377 2.12310 A24 1.82996 0.00101 0.00187 0.00034 0.00212 1.83208 A25 1.88904 0.00047 -0.00026 0.00122 0.00094 1.88998 A26 1.85838 -0.00007 -0.00121 0.00221 0.00102 1.85940 A27 1.86162 -0.00029 -0.00275 0.00378 0.00102 1.86264 A28 2.22468 0.00020 -0.00430 -0.00261 -0.00720 2.21748 A29 2.00847 -0.00022 0.00086 0.00192 0.00287 2.01135 A30 2.03785 0.00006 0.00307 -0.00079 0.00241 2.04026 A31 1.96659 -0.00056 -0.00108 0.00024 -0.00085 1.96575 A32 1.91991 -0.00051 -0.00177 0.00214 0.00037 1.92028 A33 1.91714 0.00029 0.00084 0.00075 0.00159 1.91873 A34 1.87939 0.00044 0.00058 -0.00082 -0.00023 1.87915 A35 1.88534 0.00008 0.00108 -0.00257 -0.00150 1.88384 A36 1.89360 0.00030 0.00044 0.00017 0.00060 1.89420 A37 1.94710 -0.00010 0.00181 0.00178 0.00368 1.95078 A38 1.89417 -0.00048 -0.00071 -0.00508 -0.00582 1.88835 A39 1.95550 0.00025 -0.00205 0.00355 0.00147 1.95697 A40 1.89181 0.00017 0.00255 -0.00676 -0.00420 1.88761 A41 1.90205 0.00023 0.00087 0.00387 0.00467 1.90672 A42 1.87061 -0.00007 -0.00254 0.00221 -0.00030 1.87031 A43 2.22604 0.00047 -0.00263 -0.00183 -0.00465 2.22139 A44 2.13186 -0.00068 0.00254 -0.01213 -0.00946 2.12240 A45 1.85120 0.00012 0.00122 0.00703 0.00820 1.85939 A46 1.80914 0.00035 0.00282 -0.00425 -0.00130 1.80784 A47 1.92528 0.00032 0.00223 -0.00435 -0.00221 1.92307 A48 2.03850 -0.00159 -0.00234 -0.00620 -0.00858 2.02993 A49 1.98158 0.00025 -0.00446 0.01114 0.00664 1.98822 A50 1.76713 0.00051 0.00119 0.00825 0.00935 1.77649 A51 1.93515 0.00020 0.00020 -0.00256 -0.00236 1.93279 A52 1.78258 0.00007 -0.00130 0.00532 0.00400 1.78658 A53 1.94836 -0.00009 -0.00194 0.00626 0.00431 1.95267 A54 1.95571 0.00010 0.00155 -0.00557 -0.00401 1.95170 A55 1.95684 0.00012 0.00281 -0.00523 -0.00245 1.95439 A56 1.95917 -0.00039 0.00038 -0.00504 -0.00465 1.95453 A57 1.86332 0.00019 -0.00138 0.00397 0.00259 1.86591 A58 1.89115 -0.00040 0.00366 -0.00303 0.00053 1.89167 A59 1.93744 -0.00004 -0.00185 0.00005 -0.00177 1.93567 A60 1.91313 0.00030 0.00078 0.00094 0.00175 1.91488 A61 1.94627 0.00014 -0.00270 0.00140 -0.00125 1.94502 A62 1.91485 0.00015 0.00077 0.00042 0.00122 1.91607 A63 1.86090 -0.00014 -0.00071 0.00033 -0.00040 1.86050 A64 2.00486 -0.00078 -0.00203 -0.00621 -0.00827 1.99660 A65 1.88475 -0.00002 -0.00024 0.00186 0.00162 1.88638 A66 1.88281 0.00008 0.00106 0.00091 0.00199 1.88480 A67 1.94958 0.00053 -0.00217 0.00245 0.00033 1.94991 A68 1.88019 0.00024 0.00455 -0.00227 0.00224 1.88243 A69 1.85479 -0.00003 -0.00100 0.00397 0.00295 1.85775 A70 1.80898 -0.00046 0.00054 0.00082 0.00136 1.81034 A71 1.95892 0.00009 -0.00208 0.00889 0.00679 1.96571 A72 1.93013 0.00023 -0.00069 -0.00307 -0.00376 1.92638 A73 1.94828 0.00072 0.00203 -0.00034 0.00169 1.94997 A74 1.94871 -0.00056 0.00045 -0.00672 -0.00630 1.94241 A75 1.87032 -0.00003 -0.00028 0.00031 0.00005 1.87037 A76 1.90814 -0.00016 -0.00285 0.00558 0.00274 1.91088 A77 1.92241 0.00031 0.00508 -0.00829 -0.00322 1.91920 A78 1.99772 0.00009 -0.00221 0.00460 0.00239 2.00011 A79 1.88047 -0.00007 0.00095 -0.00205 -0.00111 1.87936 A80 1.86955 0.00004 0.00009 -0.00071 -0.00060 1.86895 A81 1.88150 -0.00022 -0.00102 0.00065 -0.00037 1.88113 A82 1.62910 0.00098 0.00132 0.00478 0.00598 1.63508 A83 1.98232 -0.00042 0.00291 -0.00093 0.00195 1.98427 A84 2.05367 -0.00063 -0.00342 0.00158 -0.00172 2.05195 A85 1.93409 -0.00100 -0.00416 0.00567 0.00155 1.93565 A86 2.02968 -0.00127 -0.00239 -0.00984 -0.01221 2.01747 A87 1.83544 0.00197 0.00483 -0.00074 0.00405 1.83950 A88 2.00156 -0.00076 -0.00065 -0.00133 -0.00198 1.99957 A89 1.91510 -0.00022 -0.00182 0.00247 0.00065 1.91575 A90 1.91588 0.00043 0.00217 -0.00133 0.00084 1.91672 A91 1.87088 0.00024 0.00155 -0.00334 -0.00179 1.86910 A92 1.87805 0.00031 -0.00234 0.00498 0.00265 1.88069 A93 1.87801 0.00003 0.00119 -0.00150 -0.00032 1.87769 A94 1.94954 -0.00064 0.00058 -0.00055 0.00004 1.94958 A95 2.04227 -0.00135 -0.01054 0.00495 -0.00566 2.03661 A96 1.86059 -0.00052 -0.00390 -0.00071 -0.00459 1.85600 A97 1.86015 0.00189 0.00744 0.00499 0.01247 1.87261 A98 1.89036 0.00073 0.00382 -0.00342 0.00044 1.89080 A99 1.85435 0.00003 0.00335 -0.00631 -0.00284 1.85151 A100 1.72630 -0.00041 -0.00175 0.00257 0.00074 1.72705 A101 1.68811 -0.00016 -0.00471 0.00722 0.00244 1.69055 A102 1.88571 0.00034 0.00007 0.00122 0.00131 1.88702 A103 1.87454 -0.00048 0.00341 -0.00902 -0.00561 1.86893 A104 1.91888 -0.00012 0.00000 -0.00104 -0.00104 1.91784 A105 1.94730 0.00042 0.00234 -0.00352 -0.00117 1.94613 A106 1.93631 -0.00029 -0.00288 0.00597 0.00308 1.93940 A107 1.90007 0.00012 -0.00275 0.00582 0.00306 1.90313 A108 1.86581 -0.00018 0.00221 -0.00410 -0.00186 1.86395 A109 1.92798 0.00014 0.00013 0.00032 0.00046 1.92844 A110 1.88073 -0.00030 0.00183 -0.00618 -0.00436 1.87637 A111 1.94069 0.00033 -0.00112 0.00378 0.00264 1.94333 A112 1.94751 -0.00007 -0.00067 0.00094 0.00029 1.94780 A113 1.90020 0.00005 -0.00223 0.00474 0.00251 1.90271 D1 2.36503 0.00039 -0.00316 -0.00681 -0.00991 2.35512 D2 -0.10598 -0.00031 -0.01176 0.01097 -0.00079 -0.10677 D3 -1.99288 -0.00013 -0.01107 0.00892 -0.00212 -1.99499 D4 -1.93237 0.00051 -0.00573 0.00215 -0.00351 -1.93588 D5 1.87981 -0.00020 -0.01433 0.01993 0.00561 1.88542 D6 -0.00709 -0.00002 -0.01364 0.01788 0.00429 -0.00280 D7 0.20969 -0.00025 -0.00809 0.00834 0.00026 0.20994 D8 -2.26132 -0.00096 -0.01669 0.02612 0.00937 -2.25195 D9 2.13497 -0.00078 -0.01601 0.02407 0.00805 2.14302 D10 1.71049 0.00122 -0.00185 0.00840 0.00658 1.71707 D11 -1.25720 0.00092 0.00032 0.01892 0.01929 -1.23791 D12 -0.43031 0.00121 -0.00690 0.02737 0.02048 -0.40984 D13 2.88518 0.00091 -0.00473 0.03789 0.03319 2.91837 D14 -2.45570 -0.00005 -0.00865 0.02088 0.01227 -2.44343 D15 0.85979 -0.00035 -0.00647 0.03141 0.02498 0.88477 D16 -0.90686 -0.00075 0.00235 -0.01615 -0.01387 -0.92073 D17 1.25598 -0.00181 -0.00539 -0.01195 -0.01740 1.23859 D18 -3.04717 -0.00027 0.00110 -0.00934 -0.00827 -3.05545 D19 1.52954 -0.00136 0.00736 -0.03331 -0.02608 1.50346 D20 -2.59080 -0.00241 -0.00038 -0.02911 -0.02961 -2.62041 D21 -0.61077 -0.00087 0.00611 -0.02650 -0.02048 -0.63125 D22 -2.88456 -0.00022 0.01182 -0.03070 -0.01891 -2.90347 D23 -0.72172 -0.00127 0.00408 -0.02650 -0.02243 -0.74415 D24 1.25831 0.00026 0.01057 -0.02389 -0.01331 1.24500 D25 -3.12751 0.00025 -0.00234 -0.00417 -0.00650 -3.13401 D26 1.00540 -0.00072 -0.00459 -0.01460 -0.01920 0.98620 D27 -1.06573 0.00046 0.00021 -0.00905 -0.00875 -1.07448 D28 0.68573 0.00007 -0.01008 0.01198 0.00185 0.68758 D29 -1.46454 -0.00089 -0.01233 0.00156 -0.01085 -1.47539 D30 2.74751 0.00029 -0.00753 0.00711 -0.00040 2.74711 D31 -1.18275 -0.00046 -0.00978 0.00337 -0.00641 -1.18916 D32 2.95016 -0.00143 -0.01203 -0.00706 -0.01910 2.93106 D33 0.87903 -0.00025 -0.00723 -0.00151 -0.00865 0.87038 D34 -0.45380 -0.00054 -0.00383 0.00808 0.00418 -0.44963 D35 2.86471 -0.00140 -0.01250 -0.07652 -0.08909 2.77562 D36 -2.62249 0.00086 0.00483 0.00181 0.00653 -2.61596 D37 0.69603 0.00000 -0.00384 -0.08279 -0.08674 0.60929 D38 1.73201 -0.00044 0.00017 -0.00122 -0.00113 1.73088 D39 -1.23266 -0.00130 -0.00850 -0.08582 -0.09440 -1.32706 D40 -1.16933 0.00016 -0.00837 0.04069 0.03230 -1.13703 D41 3.01669 0.00033 -0.00718 0.04009 0.03290 3.04959 D42 0.93348 0.00009 -0.00714 0.03809 0.03094 0.96442 D43 1.15096 0.00045 -0.01037 0.04118 0.03083 1.18179 D44 -0.94621 0.00061 -0.00918 0.04058 0.03143 -0.91478 D45 -3.02942 0.00038 -0.00914 0.03859 0.02948 -2.99994 D46 3.07352 -0.00036 -0.01281 0.04342 0.03061 3.10413 D47 0.97635 -0.00019 -0.01161 0.04282 0.03121 1.00756 D48 -1.10686 -0.00043 -0.01157 0.04083 0.02925 -1.07761 D49 0.81372 0.00022 -0.00643 0.02888 0.02250 0.83622 D50 3.00208 0.00035 -0.01094 0.02909 0.01824 3.02032 D51 -1.28317 0.00035 -0.01169 0.03511 0.02352 -1.25965 D52 -1.50392 -0.00065 -0.01051 0.03607 0.02543 -1.47849 D53 0.68444 -0.00052 -0.01501 0.03628 0.02117 0.70562 D54 2.68238 -0.00052 -0.01576 0.04230 0.02644 2.70883 D55 2.82472 -0.00026 -0.00778 0.03386 0.02598 2.85070 D56 -1.27010 -0.00013 -0.01229 0.03407 0.02173 -1.24838 D57 0.72784 -0.00013 -0.01304 0.04009 0.02700 0.75483 D58 0.00742 0.00067 -0.00529 -0.00585 -0.01114 -0.00372 D59 2.20490 0.00066 -0.00331 -0.01044 -0.01366 2.19123 D60 -1.96760 -0.00006 -0.00629 -0.00671 -0.01298 -1.98058 D61 2.97036 0.00111 0.00264 0.08043 0.08298 3.05334 D62 -1.11535 0.00109 0.00462 0.07585 0.08047 -1.03489 D63 0.99534 0.00037 0.00164 0.07957 0.08114 1.07649 D64 -2.53839 0.00027 0.00704 0.00784 0.01473 -2.52366 D65 1.61762 -0.00040 0.00952 -0.00061 0.00877 1.62639 D66 -0.61256 0.00040 0.00919 0.01235 0.02135 -0.59121 D67 -0.34433 0.00040 0.01069 0.00077 0.01144 -0.33289 D68 -2.47151 -0.00027 0.01317 -0.00768 0.00548 -2.46603 D69 1.58149 0.00053 0.01284 0.00528 0.01806 1.59956 D70 1.64927 0.00041 0.00783 0.00578 0.01358 1.66285 D71 -0.47790 -0.00026 0.01030 -0.00267 0.00762 -0.47029 D72 -2.70809 0.00053 0.00998 0.01029 0.02020 -2.68789 D73 0.13369 -0.00065 0.00707 -0.01579 -0.00861 0.12508 D74 -2.54593 -0.00041 0.00330 0.00327 0.00660 -2.53933 D75 3.09886 -0.00037 0.00465 -0.02623 -0.02149 3.07737 D76 0.41924 -0.00013 0.00088 -0.00718 -0.00628 0.41296 D77 1.12987 -0.00027 -0.00639 -0.00093 -0.00728 1.12259 D78 -1.01289 -0.00015 -0.00427 -0.00068 -0.00494 -1.01783 D79 -3.06409 -0.00015 -0.00277 -0.00169 -0.00446 -3.06855 D80 -0.95329 -0.00011 -0.01020 0.00959 -0.00059 -0.95387 D81 -3.09605 0.00001 -0.00808 0.00984 0.00176 -3.09429 D82 1.13594 0.00001 -0.00657 0.00883 0.00223 1.13817 D83 -3.01534 0.00014 -0.00543 0.00799 0.00261 -3.01273 D84 1.12508 0.00025 -0.00331 0.00824 0.00496 1.13004 D85 -0.92612 0.00026 -0.00180 0.00723 0.00544 -0.92069 D86 -0.93117 0.00054 0.01088 0.00151 0.01244 -0.91874 D87 1.31928 -0.00023 0.00330 0.01124 0.01461 1.33389 D88 -2.97506 0.00109 0.01295 0.00480 0.01774 -2.95731 D89 1.15338 0.00000 0.01277 -0.00801 0.00478 1.15817 D90 -2.87935 -0.00077 0.00518 0.00172 0.00696 -2.87239 D91 -0.89050 0.00055 0.01484 -0.00472 0.01009 -0.88041 D92 -3.09951 0.00013 0.01163 -0.00700 0.00464 -3.09487 D93 -0.84906 -0.00064 0.00404 0.00273 0.00681 -0.84225 D94 1.13979 0.00068 0.01370 -0.00371 0.00995 1.14974 D95 -2.24584 -0.00060 -0.01272 0.01824 0.00550 -2.24034 D96 -0.14098 0.00003 -0.01104 0.02300 0.01198 -0.12900 D97 1.94663 0.00021 -0.01322 0.02721 0.01398 1.96061 D98 0.49217 -0.00100 -0.00897 -0.00222 -0.01121 0.48095 D99 2.59703 -0.00037 -0.00728 0.00254 -0.00473 2.59229 D100 -1.59855 -0.00020 -0.00946 0.00675 -0.00274 -1.60128 D101 1.87450 0.00070 0.00783 -0.00143 0.00631 1.88080 D102 -2.41119 -0.00004 0.00459 0.00711 0.01162 -2.39958 D103 -0.25677 0.00183 0.01117 0.00659 0.01769 -0.23908 D104 -0.89049 0.00076 0.00574 0.01506 0.02082 -0.86967 D105 1.10701 0.00002 0.00250 0.02360 0.02613 1.13314 D106 -3.02175 0.00190 0.00908 0.02308 0.03220 -2.98955 D107 1.41818 -0.00099 -0.00559 0.01359 0.00801 1.42619 D108 -2.77109 -0.00086 -0.00396 0.01351 0.00955 -2.76155 D109 -0.68203 -0.00062 -0.00601 0.01910 0.01308 -0.66894 D110 -2.77586 -0.00025 -0.00347 0.01149 0.00801 -2.76786 D111 -0.68195 -0.00012 -0.00184 0.01141 0.00955 -0.67241 D112 1.40711 0.00013 -0.00389 0.01699 0.01308 1.42020 D113 -0.70107 0.00041 -0.00459 0.01867 0.01413 -0.68694 D114 1.39284 0.00055 -0.00297 0.01859 0.01566 1.40851 D115 -2.80128 0.00079 -0.00501 0.02417 0.01920 -2.78208 D116 -0.98750 -0.00068 -0.00363 -0.01892 -0.02263 -1.01013 D117 -3.02603 -0.00040 -0.00634 -0.02154 -0.02793 -3.05395 D118 1.16282 -0.00131 -0.00778 -0.01791 -0.02572 1.13710 D119 0.96245 -0.00061 -0.00051 -0.02144 -0.02198 0.94047 D120 -1.07608 -0.00033 -0.00322 -0.02405 -0.02728 -1.10335 D121 3.11278 -0.00124 -0.00465 -0.02043 -0.02507 3.08771 D122 3.07031 0.00006 -0.00495 -0.00500 -0.01003 3.06028 D123 1.03178 0.00034 -0.00766 -0.00762 -0.01532 1.01646 D124 -1.06255 -0.00057 -0.00909 -0.00399 -0.01312 -1.07567 D125 0.14573 -0.00003 0.00679 -0.00914 -0.00237 0.14336 D126 -1.96631 -0.00024 0.00788 -0.02009 -0.01223 -1.97854 D127 2.22372 -0.00031 0.00652 -0.01564 -0.00913 2.21459 D128 -1.94224 -0.00002 0.00852 -0.01716 -0.00864 -1.95089 D129 2.22890 -0.00023 0.00961 -0.02811 -0.01850 2.21040 D130 0.13575 -0.00029 0.00825 -0.02366 -0.01541 0.12034 D131 2.24352 -0.00007 0.00803 -0.01501 -0.00699 2.23653 D132 0.13147 -0.00028 0.00911 -0.02596 -0.01685 0.11462 D133 -1.96168 -0.00034 0.00775 -0.02151 -0.01376 -1.97543 D134 -1.08828 0.00008 0.00542 -0.01481 -0.00941 -1.09769 D135 3.04072 0.00027 0.00906 -0.01447 -0.00543 3.03528 D136 1.01005 -0.00014 0.00875 -0.01926 -0.01055 0.99950 D137 1.04911 -0.00015 0.00382 -0.01590 -0.01208 1.03703 D138 -1.10508 0.00004 0.00746 -0.01556 -0.00810 -1.11318 D139 -3.13575 -0.00037 0.00715 -0.02035 -0.01322 3.13422 D140 3.10676 -0.00014 0.00178 -0.01437 -0.01257 3.09420 D141 0.95257 0.00005 0.00542 -0.01403 -0.00859 0.94398 D142 -1.07809 -0.00036 0.00511 -0.01882 -0.01371 -1.09180 D143 1.33693 -0.00002 -0.00559 0.00619 0.00062 1.33755 D144 -3.13933 0.00040 -0.00485 0.01452 0.00962 -3.12971 D145 -0.93251 -0.00047 -0.00716 0.00537 -0.00178 -0.93430 D146 -2.88314 -0.00002 -0.00315 0.00212 -0.00099 -2.88413 D147 -1.07621 0.00040 -0.00241 0.01046 0.00801 -1.06820 D148 1.13061 -0.00047 -0.00471 0.00131 -0.00340 1.12721 D149 -0.76004 -0.00001 -0.00221 -0.00006 -0.00222 -0.76226 D150 1.04690 0.00041 -0.00147 0.00828 0.00677 1.05367 D151 -3.02948 -0.00046 -0.00377 -0.00087 -0.00463 -3.03411 D152 0.77602 0.00036 -0.01726 0.10477 0.08747 0.86350 D153 2.88245 -0.00001 -0.01705 0.10136 0.08428 2.96673 D154 -1.34032 0.00015 -0.01540 0.10021 0.08478 -1.25554 D155 -1.13363 0.00043 -0.01490 0.10446 0.08960 -1.04403 D156 0.97280 0.00006 -0.01469 0.10105 0.08640 1.05920 D157 3.03321 0.00022 -0.01304 0.09990 0.08690 3.12011 D158 3.00290 0.00103 -0.01168 0.10405 0.09236 3.09526 D159 -1.17385 0.00066 -0.01147 0.10064 0.08916 -1.08469 D160 0.88656 0.00083 -0.00982 0.09949 0.08966 0.97622 D161 -2.07196 0.00047 0.00500 -0.00093 0.00408 -2.06787 D162 2.01578 0.00073 0.00583 -0.00804 -0.00231 2.01347 D163 0.00253 -0.00100 -0.00383 -0.00349 -0.00728 -0.00475 D164 2.60212 -0.00087 -0.00955 0.00529 -0.00428 2.59784 D165 -1.58079 -0.00153 -0.00901 0.00240 -0.00655 -1.58734 D166 0.41189 0.00101 0.00323 0.00343 0.00662 0.41851 D167 -0.53066 0.00054 0.00321 0.00223 0.00543 -0.52523 D168 -2.63355 0.00012 -0.00158 0.01081 0.00924 -2.62431 D169 1.58477 0.00033 -0.00026 0.00965 0.00939 1.59415 D170 -0.79688 -0.00065 -0.00161 -0.00171 -0.00329 -0.80017 D171 1.31691 -0.00027 -0.00152 0.00053 -0.00097 1.31594 D172 -2.89247 -0.00031 -0.00304 0.00273 -0.00029 -2.89276 D173 0.87683 0.00019 0.00103 -0.00384 -0.00279 0.87405 D174 -1.22887 -0.00007 0.00013 -0.00385 -0.00371 -1.23258 D175 2.92903 -0.00032 0.00423 -0.01326 -0.00901 2.92002 D176 2.93358 0.00005 0.00663 -0.01612 -0.00949 2.92409 D177 0.82787 -0.00020 0.00573 -0.01613 -0.01041 0.81746 D178 -1.29741 -0.00046 0.00983 -0.02554 -0.01571 -1.31312 D179 -1.22773 0.00030 0.00272 -0.00694 -0.00422 -1.23195 D180 2.94975 0.00004 0.00181 -0.00695 -0.00514 2.94461 D181 0.82447 -0.00021 0.00591 -0.01636 -0.01044 0.81403 Item Value Threshold Converged? Maximum Force 0.005075 0.000450 NO RMS Force 0.000819 0.000300 NO Maximum Displacement 0.261196 0.001800 NO RMS Displacement 0.034026 0.001200 NO Predicted change in Energy=-1.016345D-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 0.228577 -0.291736 1.806750 2 6 0 0.942144 0.824496 0.923250 3 1 0 0.647658 -1.259777 1.531403 4 1 0 0.514312 -0.124839 2.850044 5 6 0 0.016908 1.944192 0.255079 6 6 0 -1.238954 1.584829 -0.630966 7 6 0 -1.384262 0.282777 -1.391424 8 6 0 -1.263607 -0.324477 1.678169 9 6 0 -0.493353 2.870374 1.394915 10 6 0 2.810594 1.321030 -0.790265 11 8 0 -2.097810 2.447063 -0.772724 12 6 0 -1.988910 -1.146516 0.910858 13 1 0 -0.493526 -0.307823 -1.209144 14 6 0 -2.644636 -0.650337 -1.203576 15 1 0 -1.785528 0.511452 2.131925 16 6 0 -2.059485 -2.083328 -1.329515 17 6 0 1.806248 2.116315 -1.620354 18 6 0 0.883223 2.866953 -0.668224 19 1 0 1.240582 1.455169 -2.289747 20 1 0 2.337765 2.828931 -2.260190 21 1 0 0.208580 3.539533 -1.204864 22 1 0 1.507025 3.501029 -0.024625 23 6 0 -1.487330 -2.338548 0.103527 24 1 0 -3.405136 -0.413806 -1.954903 25 6 0 -4.426482 -1.731496 0.324077 26 1 0 -2.825107 -2.813104 -1.599713 27 1 0 -1.282041 -2.139063 -2.096714 28 1 0 -0.400119 -2.412532 0.096506 29 1 0 -1.872383 -3.273859 0.524932 30 6 0 -3.281751 -0.687074 0.248184 31 6 0 -3.900336 0.632083 0.734937 32 1 0 -4.856976 -1.728959 1.330609 33 1 0 -5.223088 -1.465037 -0.379148 34 1 0 -4.121467 -2.755087 0.109018 35 1 0 -3.206170 1.464539 0.784741 36 1 0 -4.712724 0.930130 0.063584 37 1 0 -4.329503 0.494929 1.733091 38 1 0 -1.358102 0.568845 -2.451285 39 6 0 2.119726 0.231092 0.052789 40 1 0 1.512553 1.437869 1.632933 41 1 0 3.314556 2.014550 -0.105602 42 1 0 3.584348 0.860617 -1.410335 43 16 0 1.680393 -1.187366 -1.114514 44 16 0 3.374730 -0.462274 1.264537 45 6 0 2.760603 -2.489478 -0.401125 46 6 0 3.985868 -1.812828 0.196900 47 1 0 3.033519 -3.163608 -1.217969 48 1 0 2.211757 -3.053140 0.358344 49 1 0 4.642191 -1.417187 -0.582721 50 1 0 4.556709 -2.499257 0.828914 51 1 0 -1.147995 2.351673 2.095470 52 1 0 -1.054326 3.706042 0.974271 53 1 0 0.354432 3.269581 1.958663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3712622 0.2031059 0.1665223 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 2579.9733963981 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 = 2579.8905265991 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= 0.999986 0.002943 -0.001080 -0.004157 Ang= 0.60 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25913163. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2909. Iteration 1 A*A^-1 deviation from orthogonality is 6.14D-15 for 2907 643. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 2909. Iteration 1 A^-1*A deviation from orthogonality is 2.90D-15 for 2907 643. Error on total polarization charges = 0.01106 SCF Done: E(RB3LYP) = -1651.85869726 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000901811 -0.000414670 -0.000419782 2 6 -0.000966430 -0.000561176 0.001412263 3 1 0.000413343 0.000126204 -0.000249318 4 1 0.000477908 -0.000225470 -0.000667687 5 6 -0.000501546 -0.001571195 -0.001579298 6 6 -0.002314156 0.006425907 0.001894350 7 6 0.000053562 -0.001095809 -0.002207715 8 6 -0.000444503 -0.000589118 -0.001685451 9 6 0.000817881 -0.000761415 0.000540460 10 6 -0.000029197 -0.000069461 -0.000227737 11 8 0.003720921 -0.004740440 -0.003354092 12 6 0.000010987 -0.001408256 0.000666112 13 1 0.000107965 -0.000052886 0.000766420 14 6 -0.000367379 0.000545073 -0.000664548 15 1 -0.000570041 -0.000180140 -0.000034685 16 6 -0.001241539 0.000492063 0.000132543 17 6 0.000201979 -0.000615085 -0.000048801 18 6 -0.000551549 0.000855322 0.000333006 19 1 0.000139468 0.000010035 0.000141335 20 1 0.000031912 -0.000304711 0.000115941 21 1 -0.000563868 -0.000007033 0.000127643 22 1 -0.000415676 0.000205270 0.000201628 23 6 -0.000384641 0.000497692 -0.000316528 24 1 0.000153438 0.000133830 0.000313440 25 6 -0.000175788 -0.001683576 -0.000294447 26 1 -0.000485559 0.000293889 0.000405082 27 1 -0.000132069 0.000112989 0.000105964 28 1 -0.000349872 0.000507254 0.000079710 29 1 -0.000290955 0.000137051 0.000289711 30 6 -0.000526388 -0.000425271 0.000741491 31 6 0.000893333 0.002043241 -0.000952362 32 1 0.000141258 -0.000189067 -0.000414876 33 1 -0.000182892 0.000015970 0.000517008 34 1 0.001021805 -0.000568378 0.000413859 35 1 -0.000834016 0.001543493 0.002164834 36 1 0.000285279 0.000076956 0.000412237 37 1 -0.000038471 0.000520600 0.000642359 38 1 0.000402500 -0.000171133 0.000612716 39 6 0.000933406 0.000163951 -0.000019009 40 1 -0.000783817 0.000169084 0.000001481 41 1 0.000122109 -0.000159028 -0.000023863 42 1 -0.000184739 0.000269020 -0.000035470 43 16 0.000957818 -0.000311023 -0.000078492 44 16 -0.000128760 0.001151519 -0.000605854 45 6 0.000350937 -0.000310424 0.000086306 46 6 -0.000323414 -0.000009054 -0.000116238 47 1 -0.000169206 -0.000176715 0.000307132 48 1 0.000118223 -0.000091521 -0.000202812 49 1 0.000050997 0.000006406 0.000246170 50 1 -0.000060210 0.000151727 -0.000136726 51 1 -0.000002312 0.000348412 0.000345219 52 1 0.000331115 -0.000100295 0.000259604 53 1 0.000379038 -0.000010607 0.000059763 ------------------------------------------------------------------- Cartesian Forces: Max 0.006425907 RMS 0.000991816 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004258915 RMS 0.000901285 Search for a local minimum. Step number 6 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= 2.39D-04 DEPred=-1.02D-03 R=-2.35D-01 Trust test=-2.35D-01 RLast= 3.93D-01 DXMaxT set to 1.26D-01 ITU= -1 0 0 -1 1 0 Eigenvalues --- 0.00218 0.00231 0.00235 0.00315 0.00351 Eigenvalues --- 0.00420 0.00439 0.00545 0.00710 0.00782 Eigenvalues --- 0.00914 0.01063 0.01343 0.01589 0.01719 Eigenvalues --- 0.01879 0.02307 0.02747 0.02854 0.03021 Eigenvalues --- 0.03389 0.03603 0.03867 0.04042 0.04102 Eigenvalues --- 0.04208 0.04292 0.04511 0.04703 0.04762 Eigenvalues --- 0.04839 0.04898 0.05027 0.05070 0.05076 Eigenvalues --- 0.05083 0.05125 0.05190 0.05302 0.05320 Eigenvalues --- 0.05528 0.05582 0.05596 0.05626 0.05814 Eigenvalues --- 0.05830 0.05893 0.05999 0.06080 0.06335 Eigenvalues --- 0.06646 0.06691 0.06728 0.07643 0.07741 Eigenvalues --- 0.07809 0.08090 0.08118 0.08616 0.08859 Eigenvalues --- 0.08935 0.09030 0.09596 0.09662 0.09820 Eigenvalues --- 0.09954 0.10378 0.10448 0.10772 0.10886 Eigenvalues --- 0.11038 0.11427 0.11800 0.12041 0.12388 Eigenvalues --- 0.13743 0.14213 0.15234 0.15639 0.15664 Eigenvalues --- 0.15915 0.15968 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.16408 0.17858 Eigenvalues --- 0.18574 0.19048 0.19738 0.20384 0.20756 Eigenvalues --- 0.21266 0.21946 0.22328 0.23307 0.24064 Eigenvalues --- 0.24244 0.24387 0.24653 0.24970 0.25349 Eigenvalues --- 0.25694 0.25940 0.26006 0.26394 0.27147 Eigenvalues --- 0.27588 0.28043 0.28419 0.28613 0.29099 Eigenvalues --- 0.29451 0.29787 0.30085 0.30572 0.32505 Eigenvalues --- 0.33141 0.33702 0.33725 0.33772 0.33820 Eigenvalues --- 0.33824 0.33907 0.33976 0.34003 0.34016 Eigenvalues --- 0.34063 0.34084 0.34099 0.34104 0.34120 Eigenvalues --- 0.34131 0.34141 0.34159 0.34200 0.34212 Eigenvalues --- 0.34281 0.34322 0.34357 0.34389 0.34443 Eigenvalues --- 0.34722 0.34928 0.35319 0.35455 0.36215 Eigenvalues --- 0.49391 0.55630 0.85889 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-7.84563552D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.42569 0.57431 Iteration 1 RMS(Cart)= 0.07382192 RMS(Int)= 0.00134918 Iteration 2 RMS(Cart)= 0.00223419 RMS(Int)= 0.00012681 Iteration 3 RMS(Cart)= 0.00000200 RMS(Int)= 0.00012680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00919 -0.00030 0.00455 -0.02119 -0.01662 2.99257 R2 2.06019 0.00010 -0.00094 0.00354 0.00260 2.06279 R3 2.06833 0.00024 -0.00004 0.00057 0.00053 2.06886 R4 2.83095 0.00274 0.00526 -0.00804 -0.00262 2.82833 R5 3.02134 -0.00115 0.00106 -0.00956 -0.00877 3.01257 R6 2.98584 0.00050 0.00396 -0.01759 -0.01379 2.97205 R7 2.07461 -0.00015 -0.00072 -0.00005 -0.00076 2.07385 R8 2.98278 -0.00201 0.00023 -0.01251 -0.01237 2.97041 R9 2.93815 -0.00174 0.00092 -0.00999 -0.00908 2.92907 R10 2.96059 -0.00092 -0.00027 -0.00400 -0.00423 2.95636 R11 2.86264 0.00005 0.00106 -0.00073 0.00041 2.86305 R12 2.31534 -0.00223 -0.00155 -0.00049 -0.00205 2.31329 R13 2.04880 0.00018 0.00137 0.00037 0.00174 2.05055 R14 2.98465 0.00211 0.00151 -0.00733 -0.00591 2.97874 R15 2.07511 0.00006 -0.00018 -0.00045 -0.00063 2.07448 R16 2.52869 0.00271 0.00152 -0.00102 0.00051 2.52920 R17 2.05022 0.00036 -0.00032 0.00275 0.00243 2.05265 R18 2.06005 0.00046 -0.00031 0.00339 0.00307 2.06312 R19 2.06143 -0.00034 -0.00065 0.00033 -0.00031 2.06111 R20 2.06657 0.00018 0.00002 0.00003 0.00005 2.06662 R21 2.88469 0.00065 -0.00077 0.00395 0.00328 2.88797 R22 2.91288 0.00033 -0.00291 0.01088 0.00796 2.92084 R23 2.07329 -0.00003 -0.00035 0.00057 0.00022 2.07351 R24 2.06592 -0.00031 -0.00014 -0.00122 -0.00136 2.06455 R25 2.88102 -0.00158 -0.00090 -0.00073 -0.00163 2.87938 R26 2.87938 0.00023 -0.00017 -0.00136 -0.00137 2.87801 R27 2.93469 -0.00075 0.00070 -0.00373 -0.00304 2.93165 R28 2.06906 -0.00012 0.00031 -0.00092 -0.00061 2.06845 R29 2.99679 0.00069 -0.00011 -0.00633 -0.00647 2.99032 R30 2.95554 -0.00034 0.00128 0.00281 0.00406 2.95960 R31 2.06297 0.00055 -0.00025 0.00164 0.00139 2.06436 R32 2.06674 -0.00018 0.00022 -0.00120 -0.00098 2.06576 R33 2.87957 0.00114 0.00053 0.00333 0.00403 2.88360 R34 2.07455 0.00009 0.00054 -0.00058 -0.00004 2.07451 R35 2.06985 0.00016 -0.00006 0.00076 0.00070 2.07055 R36 2.06620 0.00048 -0.00038 0.00144 0.00106 2.06726 R37 2.07474 -0.00023 -0.00002 -0.00093 -0.00095 2.07379 R38 2.05933 -0.00045 -0.00150 0.00448 0.00298 2.06231 R39 2.07065 0.00028 0.00076 -0.00115 -0.00040 2.07026 R40 2.93181 -0.00080 -0.00059 0.00033 -0.00027 2.93154 R41 2.06874 -0.00020 -0.00022 -0.00083 -0.00104 2.06770 R42 2.07018 0.00026 0.00001 0.00095 0.00095 2.07114 R43 2.05887 0.00103 0.00016 0.00183 0.00199 2.06086 R44 2.90290 -0.00054 -0.00044 -0.00133 -0.00178 2.90112 R45 2.05045 -0.00255 -0.00107 0.00116 0.00009 2.05054 R46 2.06968 -0.00020 -0.00058 0.00027 -0.00031 2.06937 R47 2.06949 0.00057 0.00029 -0.00004 0.00025 2.06974 R48 3.56935 0.00029 -0.00128 0.00805 0.00683 3.57618 R49 3.54752 0.00042 0.00218 -0.00296 -0.00072 3.54680 R50 3.46973 -0.00006 -0.00037 0.00221 0.00179 3.47152 R51 3.45222 0.00026 0.00078 0.00084 0.00158 3.45380 R52 2.87634 -0.00009 0.00094 0.00038 0.00125 2.87759 R53 2.06678 0.00024 0.00016 0.00050 0.00066 2.06744 R54 2.06641 -0.00019 0.00050 -0.00207 -0.00157 2.06484 R55 2.06586 -0.00010 0.00022 -0.00083 -0.00061 2.06525 R56 2.06706 0.00001 0.00016 -0.00037 -0.00021 2.06685 A1 1.88603 -0.00135 0.00377 -0.00774 -0.00392 1.88212 A2 1.88072 -0.00019 -0.00378 -0.00400 -0.00761 1.87311 A3 1.99769 0.00137 0.00412 -0.01038 -0.00659 1.99110 A4 1.85021 0.00010 -0.00313 0.00667 0.00343 1.85364 A5 1.91964 0.00015 0.00007 0.00803 0.00823 1.92787 A6 1.92323 -0.00019 -0.00162 0.00825 0.00666 1.92989 A7 2.05269 0.00060 -0.00078 0.00893 0.00788 2.06057 A8 1.95667 -0.00100 0.00426 -0.01667 -0.01216 1.94451 A9 1.83984 0.00055 -0.00048 -0.00984 -0.01034 1.82950 A10 2.05339 0.00076 0.00029 0.02058 0.02055 2.07394 A11 1.75133 -0.00068 -0.00307 -0.00843 -0.01129 1.74004 A12 1.75049 -0.00037 -0.00200 0.00006 -0.00205 1.74844 A13 2.13600 0.00076 -0.00020 0.00951 0.00912 2.14512 A14 1.87625 -0.00041 0.00004 -0.01248 -0.01244 1.86380 A15 1.91642 -0.00001 0.00128 0.00567 0.00688 1.92329 A16 1.86088 -0.00068 0.00150 -0.01028 -0.00876 1.85213 A17 1.81650 0.00001 0.00147 -0.01004 -0.00838 1.80811 A18 1.83658 0.00029 -0.00502 0.02049 0.01556 1.85214 A19 2.15773 0.00185 0.00029 -0.00412 -0.00391 2.15382 A20 2.05156 -0.00329 -0.00277 -0.01194 -0.01469 2.03687 A21 2.07095 0.00134 -0.00340 0.01453 0.01093 2.08188 A22 1.88075 0.00046 0.00040 0.00329 0.00398 1.88473 A23 2.12310 0.00244 0.00216 0.00573 0.00749 2.13059 A24 1.83208 -0.00098 -0.00122 0.00393 0.00271 1.83479 A25 1.88998 -0.00268 -0.00054 -0.01178 -0.01240 1.87758 A26 1.85940 0.00017 -0.00059 0.00075 0.00008 1.85947 A27 1.86264 0.00046 -0.00058 -0.00185 -0.00217 1.86047 A28 2.21748 0.00023 0.00414 -0.00599 -0.00207 2.21540 A29 2.01135 0.00049 -0.00165 0.00493 0.00340 2.01475 A30 2.04026 -0.00076 -0.00138 0.00115 -0.00013 2.04013 A31 1.96575 -0.00007 0.00049 -0.00330 -0.00282 1.96292 A32 1.92028 -0.00026 -0.00021 -0.00402 -0.00424 1.91604 A33 1.91873 -0.00036 -0.00091 0.00032 -0.00059 1.91814 A34 1.87915 0.00022 0.00013 0.00252 0.00265 1.88180 A35 1.88384 0.00016 0.00086 -0.00036 0.00049 1.88433 A36 1.89420 0.00034 -0.00034 0.00528 0.00493 1.89914 A37 1.95078 0.00014 -0.00211 0.00691 0.00443 1.95521 A38 1.88835 -0.00035 0.00334 -0.00927 -0.00581 1.88254 A39 1.95697 0.00031 -0.00085 0.00419 0.00344 1.96041 A40 1.88761 0.00026 0.00241 -0.00441 -0.00192 1.88568 A41 1.90672 -0.00034 -0.00268 0.00368 0.00114 1.90786 A42 1.87031 -0.00003 0.00017 -0.00198 -0.00186 1.86845 A43 2.22139 0.00076 0.00267 -0.00039 0.00205 2.22343 A44 2.12240 -0.00036 0.00543 -0.00635 -0.00066 2.12174 A45 1.85939 -0.00022 -0.00471 0.00136 -0.00335 1.85604 A46 1.80784 -0.00100 0.00075 -0.01234 -0.01145 1.79639 A47 1.92307 0.00045 0.00127 0.00878 0.01015 1.93323 A48 2.02993 0.00176 0.00493 -0.00399 0.00042 2.03034 A49 1.98822 -0.00006 -0.00381 0.00884 0.00500 1.99322 A50 1.77649 -0.00120 -0.00537 -0.00498 -0.01041 1.76607 A51 1.93279 -0.00012 0.00136 0.00222 0.00379 1.93659 A52 1.78658 0.00028 -0.00230 -0.00136 -0.00376 1.78282 A53 1.95267 0.00001 -0.00247 0.00647 0.00397 1.95664 A54 1.95170 -0.00030 0.00230 -0.00622 -0.00388 1.94782 A55 1.95439 0.00024 0.00140 0.00281 0.00433 1.95872 A56 1.95453 -0.00039 0.00267 -0.00723 -0.00464 1.94989 A57 1.86591 0.00014 -0.00149 0.00511 0.00362 1.86953 A58 1.89167 -0.00107 -0.00030 0.00034 0.00016 1.89184 A59 1.93567 0.00035 0.00102 -0.00555 -0.00463 1.93104 A60 1.91488 0.00017 -0.00101 0.00489 0.00390 1.91878 A61 1.94502 0.00055 0.00072 -0.00221 -0.00157 1.94344 A62 1.91607 0.00027 -0.00070 0.00412 0.00341 1.91948 A63 1.86050 -0.00023 0.00023 -0.00138 -0.00112 1.85938 A64 1.99660 0.00062 0.00475 -0.01262 -0.00813 1.98846 A65 1.88638 -0.00063 -0.00093 -0.00290 -0.00368 1.88270 A66 1.88480 -0.00018 -0.00114 0.00046 -0.00064 1.88416 A67 1.94991 0.00043 -0.00019 0.00370 0.00349 1.95341 A68 1.88243 -0.00037 -0.00129 0.00825 0.00708 1.88951 A69 1.85775 0.00009 -0.00170 0.00426 0.00250 1.86025 A70 1.81034 -0.00021 -0.00078 -0.00350 -0.00434 1.80600 A71 1.96571 0.00026 -0.00390 0.00931 0.00538 1.97109 A72 1.92638 -0.00034 0.00216 -0.00798 -0.00581 1.92057 A73 1.94997 0.00009 -0.00097 0.00949 0.00850 1.95847 A74 1.94241 0.00020 0.00362 -0.00898 -0.00534 1.93707 A75 1.87037 0.00000 -0.00003 0.00118 0.00116 1.87154 A76 1.91088 -0.00053 -0.00157 -0.00190 -0.00347 1.90741 A77 1.91920 0.00094 0.00185 0.00298 0.00483 1.92403 A78 2.00011 -0.00098 -0.00137 -0.00174 -0.00312 1.99699 A79 1.87936 -0.00001 0.00064 -0.00017 0.00047 1.87983 A80 1.86895 0.00066 0.00034 0.00219 0.00253 1.87148 A81 1.88113 -0.00003 0.00021 -0.00132 -0.00110 1.88003 A82 1.63508 -0.00058 -0.00343 -0.00058 -0.00412 1.63096 A83 1.98427 0.00140 -0.00112 0.00711 0.00592 1.99019 A84 2.05195 -0.00128 0.00099 -0.00764 -0.00654 2.04541 A85 1.93565 -0.00165 -0.00089 -0.01643 -0.01719 1.91846 A86 2.01747 0.00319 0.00701 0.00337 0.01038 2.02785 A87 1.83950 -0.00093 -0.00233 0.01145 0.00910 1.84859 A88 1.99957 0.00140 0.00114 -0.00001 0.00113 2.00070 A89 1.91575 -0.00062 -0.00037 -0.00348 -0.00385 1.91190 A90 1.91672 -0.00096 -0.00048 -0.00107 -0.00155 1.91517 A91 1.86910 0.00011 0.00103 0.00047 0.00150 1.87059 A92 1.88069 -0.00024 -0.00152 0.00417 0.00265 1.88334 A93 1.87769 0.00030 0.00018 0.00007 0.00024 1.87793 A94 1.94958 -0.00048 -0.00002 0.00260 0.00217 1.95174 A95 2.03661 0.00128 0.00325 -0.01390 -0.01062 2.02600 A96 1.85600 -0.00082 0.00264 -0.02050 -0.01782 1.83818 A97 1.87261 -0.00062 -0.00716 0.02725 0.02022 1.89283 A98 1.89080 0.00068 -0.00025 0.00680 0.00666 1.89746 A99 1.85151 -0.00001 0.00163 -0.00206 -0.00072 1.85079 A100 1.72705 0.00017 -0.00043 0.00051 0.00013 1.72718 A101 1.69055 -0.00024 -0.00140 -0.00270 -0.00404 1.68651 A102 1.88702 -0.00015 -0.00075 0.00195 0.00112 1.88814 A103 1.86893 -0.00004 0.00322 -0.00814 -0.00488 1.86406 A104 1.91784 0.00004 0.00060 -0.00087 -0.00027 1.91757 A105 1.94613 0.00044 0.00067 0.00330 0.00399 1.95011 A106 1.93940 -0.00023 -0.00177 -0.00016 -0.00191 1.93749 A107 1.90313 -0.00006 -0.00176 0.00355 0.00178 1.90491 A108 1.86395 0.00044 0.00107 0.00086 0.00186 1.86581 A109 1.92844 -0.00002 -0.00026 0.00245 0.00218 1.93062 A110 1.87637 -0.00024 0.00250 -0.00880 -0.00625 1.87012 A111 1.94333 -0.00029 -0.00152 0.00172 0.00023 1.94357 A112 1.94780 0.00006 -0.00017 0.00046 0.00030 1.94810 A113 1.90271 0.00006 -0.00144 0.00290 0.00146 1.90417 D1 2.35512 0.00033 0.00569 -0.04452 -0.03901 2.31611 D2 -0.10677 -0.00042 0.00046 -0.06913 -0.06855 -0.17532 D3 -1.99499 0.00015 0.00122 -0.05704 -0.05594 -2.05094 D4 -1.93588 -0.00032 0.00201 -0.04261 -0.04073 -1.97661 D5 1.88542 -0.00106 -0.00322 -0.06722 -0.07026 1.81516 D6 -0.00280 -0.00050 -0.00246 -0.05513 -0.05766 -0.06046 D7 0.20994 0.00021 -0.00015 -0.04199 -0.04222 0.16772 D8 -2.25195 -0.00053 -0.00538 -0.06660 -0.07176 -2.32370 D9 2.14302 0.00003 -0.00462 -0.05451 -0.05915 2.08386 D10 1.71707 -0.00156 -0.00378 0.04648 0.04250 1.75956 D11 -1.23791 -0.00122 -0.01108 0.04558 0.03441 -1.20350 D12 -0.40984 -0.00088 -0.01176 0.05787 0.04607 -0.36376 D13 2.91837 -0.00054 -0.01906 0.05698 0.03798 2.95635 D14 -2.44343 -0.00098 -0.00705 0.04012 0.03290 -2.41053 D15 0.88477 -0.00064 -0.01435 0.03922 0.02481 0.90958 D16 -0.92073 0.00151 0.00797 0.01558 0.02357 -0.89716 D17 1.23859 0.00075 0.00999 -0.00365 0.00624 1.24482 D18 -3.05545 0.00087 0.00475 0.01666 0.02131 -3.03413 D19 1.50346 0.00161 0.01498 0.02683 0.04222 1.54568 D20 -2.62041 0.00085 0.01700 0.00760 0.02489 -2.59552 D21 -0.63125 0.00097 0.01176 0.02792 0.03996 -0.59129 D22 -2.90347 0.00104 0.01086 0.02912 0.04008 -2.86339 D23 -0.74415 0.00027 0.01288 0.00990 0.02275 -0.72141 D24 1.24500 0.00039 0.00764 0.03021 0.03782 1.28282 D25 -3.13401 -0.00012 0.00373 -0.03528 -0.03175 3.11742 D26 0.98620 0.00011 0.01102 -0.06396 -0.05296 0.93324 D27 -1.07448 -0.00005 0.00502 -0.03811 -0.03333 -1.10781 D28 0.68758 -0.00079 -0.00106 -0.05497 -0.05604 0.63154 D29 -1.47539 -0.00056 0.00623 -0.08364 -0.07725 -1.55264 D30 2.74711 -0.00073 0.00023 -0.05779 -0.05762 2.68950 D31 -1.18916 -0.00003 0.00368 -0.05235 -0.04867 -1.23783 D32 2.93106 0.00020 0.01097 -0.08102 -0.06989 2.86117 D33 0.87038 0.00003 0.00497 -0.05517 -0.05025 0.82013 D34 -0.44963 0.00003 -0.00240 0.04317 0.04097 -0.40865 D35 2.77562 0.00144 0.05117 0.06410 0.11480 2.89042 D36 -2.61596 0.00068 -0.00375 0.06338 0.05999 -2.55597 D37 0.60929 0.00208 0.04982 0.08432 0.13382 0.74310 D38 1.73088 0.00060 0.00065 0.04871 0.04949 1.78037 D39 -1.32706 0.00201 0.05421 0.06965 0.12332 -1.20374 D40 -1.13703 -0.00006 -0.01855 0.05605 0.03744 -1.09959 D41 3.04959 -0.00011 -0.01889 0.05782 0.03887 3.08846 D42 0.96442 -0.00015 -0.01777 0.05361 0.03579 1.00021 D43 1.18179 0.00013 -0.01771 0.05203 0.03427 1.21606 D44 -0.91478 0.00008 -0.01805 0.05380 0.03569 -0.87908 D45 -2.99994 0.00005 -0.01693 0.04960 0.03261 -2.96733 D46 3.10413 0.00000 -0.01758 0.04526 0.02779 3.13192 D47 1.00756 -0.00005 -0.01792 0.04704 0.02922 1.03678 D48 -1.07761 -0.00009 -0.01680 0.04283 0.02614 -1.05147 D49 0.83622 -0.00025 -0.01292 -0.00015 -0.01312 0.82310 D50 3.02032 0.00027 -0.01048 -0.00664 -0.01719 3.00314 D51 -1.25965 -0.00004 -0.01351 -0.00290 -0.01646 -1.27611 D52 -1.47849 -0.00121 -0.01460 -0.00869 -0.02316 -1.50166 D53 0.70562 -0.00070 -0.01216 -0.01518 -0.02724 0.67838 D54 2.70883 -0.00100 -0.01519 -0.01144 -0.02651 2.68232 D55 2.85070 -0.00058 -0.01492 -0.00117 -0.01600 2.83470 D56 -1.24838 -0.00006 -0.01248 -0.00765 -0.02007 -1.26845 D57 0.75483 -0.00037 -0.01550 -0.00392 -0.01934 0.73549 D58 -0.00372 -0.00030 0.00640 0.01215 0.01859 0.01487 D59 2.19123 -0.00166 0.00785 0.00321 0.01091 2.20214 D60 -1.98058 -0.00024 0.00746 0.00807 0.01552 -1.96506 D61 3.05334 -0.00193 -0.04766 -0.01021 -0.05821 2.99513 D62 -1.03489 -0.00329 -0.04621 -0.01915 -0.06590 -1.10078 D63 1.07649 -0.00187 -0.04660 -0.01429 -0.06128 1.01520 D64 -2.52366 -0.00012 -0.00846 -0.04474 -0.05323 -2.57689 D65 1.62639 0.00030 -0.00503 -0.05251 -0.05762 1.56877 D66 -0.59121 -0.00140 -0.01226 -0.06015 -0.07253 -0.66374 D67 -0.33289 -0.00005 -0.00657 -0.04682 -0.05351 -0.38640 D68 -2.46603 0.00038 -0.00315 -0.05459 -0.05790 -2.52392 D69 1.59956 -0.00133 -0.01037 -0.06223 -0.07281 1.52675 D70 1.66285 -0.00090 -0.00780 -0.05253 -0.06034 1.60250 D71 -0.47029 -0.00048 -0.00437 -0.06030 -0.06473 -0.53502 D72 -2.68789 -0.00218 -0.01160 -0.06794 -0.07965 -2.76753 D73 0.12508 -0.00103 0.00495 -0.03271 -0.02777 0.09731 D74 -2.53933 -0.00144 -0.00379 -0.01771 -0.02136 -2.56069 D75 3.07737 -0.00125 0.01234 -0.03147 -0.01926 3.05811 D76 0.41296 -0.00167 0.00361 -0.01647 -0.01285 0.40011 D77 1.12259 0.00038 0.00418 -0.00247 0.00160 1.12419 D78 -1.01783 0.00019 0.00284 0.00361 0.00640 -1.01143 D79 -3.06855 0.00016 0.00256 0.00562 0.00817 -3.06038 D80 -0.95387 0.00019 0.00034 0.00475 0.00505 -0.94882 D81 -3.09429 0.00000 -0.00101 0.01083 0.00985 -3.08444 D82 1.13817 -0.00003 -0.00128 0.01285 0.01162 1.14979 D83 -3.01273 0.00027 -0.00150 0.01061 0.00901 -3.00372 D84 1.13004 0.00008 -0.00285 0.01668 0.01381 1.14385 D85 -0.92069 0.00005 -0.00312 0.01870 0.01558 -0.90511 D86 -0.91874 -0.00018 -0.00714 0.04349 0.03630 -0.88243 D87 1.33389 0.00066 -0.00839 0.04820 0.03976 1.37364 D88 -2.95731 0.00067 -0.01019 0.06283 0.05271 -2.90460 D89 1.15817 -0.00036 -0.00275 0.03339 0.03056 1.18872 D90 -2.87239 0.00048 -0.00400 0.03809 0.03401 -2.83838 D91 -0.88041 0.00050 -0.00580 0.05272 0.04697 -0.83345 D92 -3.09487 -0.00043 -0.00266 0.03059 0.02790 -3.06697 D93 -0.84225 0.00041 -0.00391 0.03529 0.03135 -0.81090 D94 1.14974 0.00042 -0.00571 0.04992 0.04431 1.19404 D95 -2.24034 0.00020 -0.00316 0.00104 -0.00204 -2.24238 D96 -0.12900 0.00032 -0.00688 0.01526 0.00838 -0.12062 D97 1.96061 0.00025 -0.00803 0.01744 0.00940 1.97001 D98 0.48095 0.00049 0.00644 -0.01386 -0.00731 0.47364 D99 2.59229 0.00061 0.00272 0.00037 0.00310 2.59540 D100 -1.60128 0.00054 0.00157 0.00254 0.00413 -1.59716 D101 1.88080 -0.00073 -0.00362 -0.01133 -0.01512 1.86569 D102 -2.39958 -0.00250 -0.00667 -0.02817 -0.03499 -2.43457 D103 -0.23908 -0.00366 -0.01016 -0.01196 -0.02227 -0.26135 D104 -0.86967 -0.00132 -0.01195 0.00093 -0.01107 -0.88074 D105 1.13314 -0.00310 -0.01501 -0.01592 -0.03095 1.10219 D106 -2.98955 -0.00426 -0.01849 0.00030 -0.01822 -3.00777 D107 1.42619 -0.00021 -0.00460 -0.02965 -0.03449 1.39170 D108 -2.76155 0.00025 -0.00548 -0.02400 -0.02967 -2.79122 D109 -0.66894 0.00023 -0.00751 -0.01729 -0.02498 -0.69392 D110 -2.76786 -0.00034 -0.00460 -0.02229 -0.02695 -2.79480 D111 -0.67241 0.00012 -0.00548 -0.01663 -0.02213 -0.69453 D112 1.42020 0.00010 -0.00751 -0.00992 -0.01744 1.40276 D113 -0.68694 -0.00126 -0.00811 -0.01843 -0.02651 -0.71345 D114 1.40851 -0.00081 -0.00900 -0.01277 -0.02168 1.38682 D115 -2.78208 -0.00082 -0.01103 -0.00606 -0.01699 -2.79907 D116 -1.01013 0.00241 0.01300 0.02975 0.04265 -0.96748 D117 -3.05395 0.00158 0.01604 0.02656 0.04248 -3.01147 D118 1.13710 0.00179 0.01477 0.02173 0.03643 1.17354 D119 0.94047 0.00123 0.01262 0.01027 0.02287 0.96334 D120 -1.10335 0.00039 0.01566 0.00709 0.02270 -1.08066 D121 3.08771 0.00060 0.01440 0.00225 0.01665 3.10436 D122 3.06028 0.00041 0.00576 0.01884 0.02456 3.08484 D123 1.01646 -0.00042 0.00880 0.01566 0.02438 1.04084 D124 -1.07567 -0.00021 0.00753 0.01082 0.01834 -1.05733 D125 0.14336 0.00069 0.00136 0.01882 0.02006 0.16343 D126 -1.97854 0.00046 0.00702 0.00476 0.01175 -1.96679 D127 2.21459 0.00026 0.00524 0.00296 0.00818 2.22277 D128 -1.95089 0.00039 0.00496 0.01061 0.01549 -1.93539 D129 2.21040 0.00017 0.01063 -0.00345 0.00718 2.21758 D130 0.12034 -0.00004 0.00885 -0.00525 0.00361 0.12395 D131 2.23653 0.00032 0.00401 0.00714 0.01107 2.24760 D132 0.11462 0.00009 0.00968 -0.00692 0.00276 0.11738 D133 -1.97543 -0.00011 0.00790 -0.00872 -0.00081 -1.97625 D134 -1.09769 -0.00024 0.00540 -0.01525 -0.00971 -1.10740 D135 3.03528 -0.00022 0.00312 -0.00457 -0.00131 3.03397 D136 0.99950 -0.00034 0.00606 -0.01682 -0.01069 0.98880 D137 1.03703 -0.00017 0.00693 -0.02338 -0.01640 1.02064 D138 -1.11318 -0.00015 0.00465 -0.01270 -0.00799 -1.12117 D139 3.13422 -0.00027 0.00759 -0.02495 -0.01738 3.11684 D140 3.09420 0.00004 0.00722 -0.02383 -0.01659 3.07761 D141 0.94398 0.00006 0.00494 -0.01315 -0.00818 0.93580 D142 -1.09180 -0.00006 0.00787 -0.02540 -0.01757 -1.10937 D143 1.33755 -0.00033 -0.00036 0.00187 0.00161 1.33917 D144 -3.12971 -0.00122 -0.00553 -0.00425 -0.00980 -3.13951 D145 -0.93430 0.00109 0.00102 -0.00253 -0.00157 -0.93587 D146 -2.88413 -0.00011 0.00057 0.00230 0.00297 -2.88116 D147 -1.06820 -0.00100 -0.00460 -0.00381 -0.00844 -1.07664 D148 1.12721 0.00131 0.00195 -0.00209 -0.00021 1.12700 D149 -0.76226 -0.00013 0.00128 0.00162 0.00299 -0.75927 D150 1.05367 -0.00102 -0.00389 -0.00450 -0.00842 1.04525 D151 -3.03411 0.00128 0.00266 -0.00278 -0.00019 -3.03430 D152 0.86350 -0.00026 -0.05024 0.12446 0.07419 0.93769 D153 2.96673 0.00038 -0.04840 0.12248 0.07404 3.04077 D154 -1.25554 -0.00020 -0.04869 0.11983 0.07111 -1.18443 D155 -1.04403 -0.00092 -0.05146 0.12807 0.07673 -0.96731 D156 1.05920 -0.00028 -0.04962 0.12610 0.07658 1.13578 D157 3.12011 -0.00086 -0.04991 0.12345 0.07365 -3.08942 D158 3.09526 -0.00015 -0.05304 0.13837 0.08525 -3.10267 D159 -1.08469 0.00050 -0.05121 0.13640 0.08511 -0.99958 D160 0.97622 -0.00008 -0.05149 0.13375 0.08218 1.05840 D161 -2.06787 0.00022 -0.00235 0.00923 0.00669 -2.06119 D162 2.01347 0.00043 0.00133 -0.00698 -0.00540 2.00807 D163 -0.00475 -0.00005 0.00418 -0.02657 -0.02242 -0.02716 D164 2.59784 0.00090 0.00246 -0.00592 -0.00323 2.59461 D165 -1.58734 0.00025 0.00376 -0.01059 -0.00703 -1.59437 D166 0.41851 -0.00015 -0.00380 0.02304 0.01924 0.43775 D167 -0.52523 0.00025 -0.00312 0.02138 0.01824 -0.50699 D168 -2.62431 -0.00017 -0.00530 0.02095 0.01563 -2.60868 D169 1.59415 -0.00010 -0.00539 0.02187 0.01645 1.61060 D170 -0.80017 0.00010 0.00189 -0.01180 -0.00995 -0.81012 D171 1.31594 0.00000 0.00056 -0.00775 -0.00724 1.30871 D172 -2.89276 -0.00008 0.00017 -0.00814 -0.00799 -2.90076 D173 0.87405 -0.00016 0.00160 -0.00648 -0.00493 0.86912 D174 -1.23258 -0.00024 0.00213 -0.01102 -0.00892 -1.24150 D175 2.92002 -0.00015 0.00517 -0.01632 -0.01118 2.90885 D176 2.92409 -0.00004 0.00545 -0.01331 -0.00789 2.91620 D177 0.81746 -0.00013 0.00598 -0.01785 -0.01188 0.80558 D178 -1.31312 -0.00003 0.00902 -0.02315 -0.01414 -1.32726 D179 -1.23195 0.00003 0.00242 -0.00656 -0.00415 -1.23610 D180 2.94461 -0.00005 0.00295 -0.01110 -0.00814 2.93647 D181 0.81403 0.00004 0.00600 -0.01640 -0.01040 0.80363 Item Value Threshold Converged? Maximum Force 0.004259 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.321720 0.001800 NO RMS Displacement 0.073204 0.001200 NO Predicted change in Energy=-1.612353D-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 0.251589 -0.377509 1.717615 2 6 0 0.946971 0.774506 0.882692 3 1 0 0.650587 -1.331465 1.367872 4 1 0 0.580434 -0.271200 2.756429 5 6 0 0.021615 1.916117 0.264749 6 6 0 -1.250188 1.606603 -0.605594 7 6 0 -1.447239 0.309158 -1.362702 8 6 0 -1.242869 -0.374049 1.636030 9 6 0 -0.469510 2.785075 1.450583 10 6 0 2.806677 1.330602 -0.820950 11 8 0 -2.026125 2.534243 -0.795147 12 6 0 -2.008622 -1.165850 0.875780 13 1 0 -0.586055 -0.323312 -1.173516 14 6 0 -2.737911 -0.577555 -1.182217 15 1 0 -1.735032 0.459971 2.128016 16 6 0 -2.200607 -2.018325 -1.387663 17 6 0 1.781406 2.129511 -1.624754 18 6 0 0.869168 2.864042 -0.646605 19 1 0 1.207582 1.467636 -2.286403 20 1 0 2.293492 2.849992 -2.272218 21 1 0 0.179827 3.540506 -1.160339 22 1 0 1.494434 3.488691 0.003897 23 6 0 -1.556117 -2.331443 0.004972 24 1 0 -3.514386 -0.282300 -1.894964 25 6 0 -4.466714 -1.722003 0.329324 26 1 0 -2.996831 -2.721667 -1.642034 27 1 0 -1.463330 -2.061794 -2.193591 28 1 0 -0.470132 -2.421760 -0.053948 29 1 0 -1.938608 -3.274224 0.411247 30 6 0 -3.323388 -0.674452 0.284701 31 6 0 -3.913913 0.618268 0.865234 32 1 0 -4.865101 -1.779049 1.346802 33 1 0 -5.285551 -1.417971 -0.332707 34 1 0 -4.165664 -2.730411 0.043315 35 1 0 -3.235552 1.465181 0.865347 36 1 0 -4.796008 0.910532 0.285883 37 1 0 -4.237730 0.446012 1.897255 38 1 0 -1.403698 0.587224 -2.423775 39 6 0 2.142560 0.220045 0.024403 40 1 0 1.498686 1.365337 1.624909 41 1 0 3.311067 2.023492 -0.135775 42 1 0 3.578521 0.888856 -1.455538 43 16 0 1.744316 -1.240146 -1.111618 44 16 0 3.393224 -0.417917 1.270011 45 6 0 2.868780 -2.491582 -0.373892 46 6 0 4.062285 -1.761995 0.227799 47 1 0 3.170306 -3.162385 -1.183855 48 1 0 2.336246 -3.066220 0.387766 49 1 0 4.714850 -1.357382 -0.549920 50 1 0 4.646903 -2.416045 0.881009 51 1 0 -1.086272 2.221559 2.153427 52 1 0 -1.066318 3.617552 1.075864 53 1 0 0.387846 3.184710 1.999408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3730586 0.1988454 0.1638928 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 2572.8511561949 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 = 2572.7690693377 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.35D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 -0.006192 -0.002463 0.000644 Ang= -0.77 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= 25807467. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 2926. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2930 485. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 2926. Iteration 1 A^-1*A deviation from orthogonality is 4.63D-15 for 2919 1467. Error on total polarization charges = 0.01106 SCF Done: E(RB3LYP) = -1651.85871054 A.U. after 11 cycles NFock= 11 Conv=0.69D-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 0.000524767 0.001407951 -0.000120236 2 6 -0.000234999 0.001354530 -0.002220750 3 1 -0.001164175 0.001331205 0.000019828 4 1 -0.000026653 0.000156004 0.000568961 5 6 0.000497296 -0.000159848 0.001086493 6 6 0.001143699 -0.002065259 0.000278918 7 6 -0.000249786 0.000090025 -0.000177152 8 6 -0.000833162 0.001247262 0.000853557 9 6 -0.000891609 0.000547079 -0.001806352 10 6 0.000094443 0.000723959 0.000629168 11 8 -0.001559335 0.000311394 0.002647228 12 6 -0.000127205 0.000516629 0.000907784 13 1 0.001176885 -0.000635834 -0.001360159 14 6 -0.000268363 -0.000020101 -0.000082046 15 1 0.000802242 0.000289848 0.001312918 16 6 0.000802925 -0.001294939 0.000197847 17 6 0.000318607 0.000224060 0.000732544 18 6 -0.000245548 0.000631141 -0.000060082 19 1 -0.000295272 -0.000151998 0.000329329 20 1 0.000311719 0.000231265 0.000065975 21 1 0.000788031 0.000162379 -0.000342741 22 1 0.000294211 -0.000264376 -0.000176047 23 6 -0.000471535 0.001258091 0.001147485 24 1 0.000177393 -0.000375906 0.000062339 25 6 -0.000337644 0.001108091 -0.000709310 26 1 0.000507171 -0.000389839 -0.000589507 27 1 0.000006168 -0.000574409 0.000604195 28 1 -0.001502813 0.000304767 0.000404187 29 1 0.000398645 0.000076648 0.000477832 30 6 0.000046523 -0.001582734 0.000154731 31 6 0.000565195 -0.000320868 0.000472885 32 1 -0.000331925 0.000363347 0.000026896 33 1 0.000267088 -0.000061360 -0.000067100 34 1 -0.000320864 0.000746772 -0.000456838 35 1 0.000449987 -0.000040711 -0.000026472 36 1 0.000016871 0.000071496 0.000041553 37 1 -0.000152312 0.000294014 0.000138012 38 1 -0.000165328 -0.000142202 0.000131052 39 6 0.000425721 -0.001193219 -0.000825659 40 1 -0.000608008 -0.000422835 -0.000627743 41 1 0.000356228 0.000076666 0.000420945 42 1 0.000026973 -0.000115617 0.000333188 43 16 -0.002118828 -0.002370295 -0.002657581 44 16 0.001148249 -0.001213382 0.000236286 45 6 -0.000052225 -0.000648134 -0.000062091 46 6 -0.000175461 0.000616487 -0.000159949 47 1 0.000284677 0.000298206 0.000053433 48 1 0.000006232 0.000250590 0.000093194 49 1 0.000059256 -0.000065480 -0.000038101 50 1 0.000252620 -0.000277810 0.000282393 51 1 0.000232061 -0.000713383 -0.001298900 52 1 0.000349389 0.000210337 -0.000527170 53 1 -0.000198223 0.000200293 -0.000319168 ------------------------------------------------------------------- Cartesian Forces: Max 0.002657581 RMS 0.000760104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005023641 RMS 0.000911761 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 6 7 DE= -1.33D-05 DEPred=-1.61D-03 R= 8.23D-03 Trust test= 8.23D-03 RLast= 5.39D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00227 0.00232 0.00243 0.00310 0.00358 Eigenvalues --- 0.00434 0.00463 0.00556 0.00754 0.00792 Eigenvalues --- 0.00915 0.01047 0.01357 0.01647 0.01719 Eigenvalues --- 0.01974 0.02259 0.02717 0.02849 0.03050 Eigenvalues --- 0.03293 0.03620 0.03890 0.04011 0.04174 Eigenvalues --- 0.04259 0.04283 0.04493 0.04742 0.04807 Eigenvalues --- 0.04884 0.04918 0.05049 0.05074 0.05079 Eigenvalues --- 0.05094 0.05183 0.05282 0.05351 0.05494 Eigenvalues --- 0.05560 0.05614 0.05624 0.05637 0.05787 Eigenvalues --- 0.05811 0.05902 0.06012 0.06181 0.06347 Eigenvalues --- 0.06622 0.06702 0.06908 0.07517 0.07749 Eigenvalues --- 0.07908 0.08068 0.08155 0.08552 0.08911 Eigenvalues --- 0.09008 0.09057 0.09492 0.09647 0.09816 Eigenvalues --- 0.09940 0.10407 0.10627 0.10892 0.10916 Eigenvalues --- 0.11063 0.11421 0.11826 0.12082 0.12417 Eigenvalues --- 0.13926 0.14778 0.15218 0.15599 0.15667 Eigenvalues --- 0.15917 0.15959 0.15992 0.16000 0.16000 Eigenvalues --- 0.16000 0.16004 0.16131 0.16294 0.17876 Eigenvalues --- 0.18648 0.19259 0.20103 0.20437 0.20786 Eigenvalues --- 0.21344 0.21996 0.22324 0.23245 0.24046 Eigenvalues --- 0.24222 0.24350 0.24825 0.25323 0.25546 Eigenvalues --- 0.25788 0.25918 0.26193 0.26831 0.27130 Eigenvalues --- 0.27494 0.28166 0.28535 0.28661 0.29178 Eigenvalues --- 0.29490 0.29880 0.30093 0.30586 0.32125 Eigenvalues --- 0.33137 0.33706 0.33724 0.33773 0.33820 Eigenvalues --- 0.33823 0.33926 0.33977 0.33991 0.34015 Eigenvalues --- 0.34064 0.34082 0.34098 0.34107 0.34120 Eigenvalues --- 0.34134 0.34141 0.34186 0.34201 0.34211 Eigenvalues --- 0.34284 0.34322 0.34357 0.34409 0.34464 Eigenvalues --- 0.34751 0.35010 0.35386 0.35426 0.35840 Eigenvalues --- 0.49267 0.55653 0.85853 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.23050190D-04. DidBck=T Rises=T RFO-DIIS coefs: 0.35467 0.23302 0.41231 Iteration 1 RMS(Cart)= 0.05804947 RMS(Int)= 0.00077392 Iteration 2 RMS(Cart)= 0.00127088 RMS(Int)= 0.00003966 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00003966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99257 0.00502 0.01399 -0.00291 0.01109 3.00366 R2 2.06279 -0.00111 -0.00235 0.00053 -0.00183 2.06097 R3 2.06886 -0.00012 -0.00037 0.00043 0.00006 2.06893 R4 2.82833 0.00104 0.00546 -0.00006 0.00538 2.83371 R5 3.01257 0.00100 0.00642 -0.00457 0.00187 3.01444 R6 2.97205 0.00362 0.01175 -0.00274 0.00899 2.98104 R7 2.07385 0.00016 -0.00002 0.00021 0.00019 2.07403 R8 2.97041 0.00313 0.00815 -0.00360 0.00455 2.97496 R9 2.92907 0.00251 0.00652 -0.00188 0.00463 2.93370 R10 2.95636 0.00001 0.00254 -0.00133 0.00120 2.95756 R11 2.86305 0.00061 0.00049 -0.00016 0.00030 2.86335 R12 2.31329 0.00044 0.00021 -0.00005 0.00016 2.31345 R13 2.05055 0.00091 -0.00014 0.00121 0.00107 2.05162 R14 2.97874 0.00222 0.00489 -0.00112 0.00376 2.98251 R15 2.07448 0.00017 0.00028 -0.00009 0.00019 2.07467 R16 2.52920 0.00067 0.00076 0.00154 0.00232 2.53152 R17 2.05265 -0.00121 -0.00180 0.00039 -0.00140 2.05125 R18 2.06312 -0.00133 -0.00221 0.00062 -0.00159 2.06154 R19 2.06111 -0.00019 -0.00026 0.00001 -0.00025 2.06086 R20 2.06662 0.00019 -0.00002 0.00038 0.00036 2.06698 R21 2.88797 -0.00151 -0.00267 0.00101 -0.00165 2.88632 R22 2.92084 -0.00258 -0.00722 0.00050 -0.00672 2.91412 R23 2.07351 -0.00028 -0.00039 0.00001 -0.00038 2.07313 R24 2.06455 0.00016 0.00078 -0.00036 0.00042 2.06498 R25 2.87938 0.00042 0.00041 -0.00129 -0.00088 2.87850 R26 2.87801 -0.00064 0.00076 -0.00187 -0.00112 2.87689 R27 2.93165 0.00094 0.00246 -0.00011 0.00235 2.93400 R28 2.06845 0.00007 0.00062 -0.00029 0.00033 2.06877 R29 2.99032 0.00192 0.00410 -0.00153 0.00260 2.99292 R30 2.95960 0.00028 -0.00170 0.00156 -0.00016 2.95944 R31 2.06436 -0.00074 -0.00108 0.00032 -0.00076 2.06360 R32 2.06576 0.00044 0.00079 -0.00005 0.00073 2.06650 R33 2.88360 -0.00086 -0.00222 0.00178 -0.00043 2.88318 R34 2.07451 0.00042 0.00042 0.00013 0.00055 2.07506 R35 2.07055 -0.00020 -0.00049 0.00026 -0.00023 2.07032 R36 2.06726 -0.00072 -0.00096 0.00022 -0.00074 2.06652 R37 2.07379 0.00015 0.00060 -0.00034 0.00025 2.07405 R38 2.06231 -0.00158 -0.00300 -0.00017 -0.00317 2.05914 R39 2.07026 0.00048 0.00080 0.00018 0.00098 2.07124 R40 2.93154 -0.00024 -0.00026 -0.00043 -0.00069 2.93085 R41 2.06770 0.00042 0.00052 -0.00002 0.00050 2.06820 R42 2.07114 -0.00021 -0.00061 0.00039 -0.00022 2.07092 R43 2.06086 -0.00067 -0.00117 0.00070 -0.00047 2.06039 R44 2.90112 -0.00101 0.00083 -0.00217 -0.00135 2.89978 R45 2.05054 0.00013 -0.00082 0.00024 -0.00059 2.04995 R46 2.06937 -0.00003 -0.00022 -0.00006 -0.00027 2.06909 R47 2.06974 0.00031 0.00004 0.00059 0.00063 2.07037 R48 3.57618 -0.00156 -0.00532 -0.00069 -0.00605 3.57012 R49 3.54680 0.00014 0.00203 -0.00060 0.00138 3.54818 R50 3.47152 0.00049 -0.00142 0.00023 -0.00116 3.47036 R51 3.45380 0.00004 -0.00046 0.00028 -0.00016 3.45364 R52 2.87759 0.00014 -0.00014 0.00019 0.00010 2.87769 R53 2.06744 -0.00004 -0.00031 0.00035 0.00004 2.06748 R54 2.06484 0.00026 0.00137 -0.00060 0.00077 2.06562 R55 2.06525 0.00009 0.00055 -0.00022 0.00033 2.06558 R56 2.06685 0.00009 0.00025 -0.00004 0.00021 2.06706 A1 1.88212 0.00111 0.00523 0.00129 0.00654 1.88866 A2 1.87311 -0.00015 0.00219 -0.00240 -0.00029 1.87282 A3 1.99110 0.00072 0.00721 -0.00206 0.00526 1.99636 A4 1.85364 -0.00020 -0.00446 -0.00009 -0.00450 1.84913 A5 1.92787 -0.00178 -0.00526 0.00140 -0.00386 1.92401 A6 1.92989 0.00030 -0.00546 0.00188 -0.00359 1.92630 A7 2.06057 0.00019 -0.00564 0.00412 -0.00146 2.05912 A8 1.94451 0.00245 0.01091 -0.00143 0.00955 1.95405 A9 1.82950 -0.00051 0.00633 -0.00259 0.00367 1.83318 A10 2.07394 -0.00304 -0.01306 -0.00278 -0.01591 2.05804 A11 1.74004 0.00054 0.00508 -0.00278 0.00230 1.74234 A12 1.74844 0.00045 -0.00011 0.00556 0.00549 1.75393 A13 2.14512 -0.00230 -0.00603 -0.00280 -0.00876 2.13636 A14 1.86380 0.00086 0.00806 -0.00192 0.00616 1.86997 A15 1.92329 0.00091 -0.00352 0.00149 -0.00207 1.92123 A16 1.85213 0.00208 0.00673 0.00234 0.00906 1.86119 A17 1.80811 0.00052 0.00646 -0.00031 0.00610 1.81422 A18 1.85214 -0.00225 -0.01365 0.00197 -0.01167 1.84047 A19 2.15382 -0.00003 0.00273 -0.00375 -0.00087 2.15295 A20 2.03687 0.00305 0.00749 -0.00106 0.00664 2.04351 A21 2.08188 -0.00299 -0.00949 0.00451 -0.00476 2.07712 A22 1.88473 -0.00067 -0.00227 0.00106 -0.00129 1.88344 A23 2.13059 -0.00092 -0.00328 0.00020 -0.00292 2.12767 A24 1.83479 0.00026 -0.00262 0.00207 -0.00059 1.83420 A25 1.87758 0.00229 0.00761 0.00088 0.00848 1.88606 A26 1.85947 -0.00034 -0.00047 -0.00180 -0.00223 1.85725 A27 1.86047 -0.00067 0.00098 -0.00285 -0.00193 1.85854 A28 2.21540 -0.00024 0.00431 0.00194 0.00637 2.22178 A29 2.01475 0.00031 -0.00338 -0.00009 -0.00353 2.01121 A30 2.04013 -0.00012 -0.00091 -0.00250 -0.00346 2.03667 A31 1.96292 0.00086 0.00217 0.00032 0.00249 1.96541 A32 1.91604 0.00030 0.00258 -0.00098 0.00161 1.91765 A33 1.91814 0.00017 -0.00028 0.00037 0.00010 1.91824 A34 1.88180 -0.00031 -0.00161 0.00147 -0.00014 1.88166 A35 1.88433 -0.00056 0.00030 -0.00126 -0.00096 1.88338 A36 1.89914 -0.00054 -0.00343 0.00009 -0.00335 1.89579 A37 1.95521 -0.00069 -0.00437 -0.00334 -0.00768 1.94753 A38 1.88254 0.00119 0.00615 0.00173 0.00787 1.89041 A39 1.96041 -0.00048 -0.00283 -0.00075 -0.00357 1.95684 A40 1.88568 -0.00019 0.00297 0.00197 0.00495 1.89063 A41 1.90786 0.00032 -0.00266 0.00098 -0.00170 1.90616 A42 1.86845 -0.00011 0.00132 -0.00034 0.00099 1.86944 A43 2.22343 0.00105 0.00060 0.00446 0.00518 2.22861 A44 2.12174 -0.00093 0.00432 -0.00640 -0.00210 2.11964 A45 1.85604 -0.00017 -0.00122 -0.00143 -0.00265 1.85339 A46 1.79639 0.00142 0.00793 0.00031 0.00818 1.80457 A47 1.93323 -0.00105 -0.00564 0.00060 -0.00507 1.92816 A48 2.03034 -0.00006 0.00327 -0.00057 0.00284 2.03318 A49 1.99322 -0.00051 -0.00596 -0.00059 -0.00653 1.98669 A50 1.76607 -0.00010 0.00286 -0.00061 0.00226 1.76834 A51 1.93659 0.00042 -0.00148 0.00065 -0.00086 1.93573 A52 1.78282 -0.00043 0.00077 0.00095 0.00171 1.78453 A53 1.95664 0.00024 -0.00434 0.00022 -0.00410 1.95254 A54 1.94782 0.00017 0.00416 0.00017 0.00433 1.95215 A55 1.95872 -0.00027 -0.00178 -0.00065 -0.00244 1.95628 A56 1.94989 0.00073 0.00491 -0.00036 0.00458 1.95446 A57 1.86953 -0.00040 -0.00340 -0.00030 -0.00371 1.86582 A58 1.89184 0.00121 -0.00032 0.00077 0.00043 1.89227 A59 1.93104 -0.00027 0.00372 -0.00240 0.00134 1.93238 A60 1.91878 -0.00053 -0.00324 0.00155 -0.00168 1.91710 A61 1.94344 -0.00069 0.00153 -0.00153 0.00002 1.94346 A62 1.91948 0.00000 -0.00270 0.00228 -0.00041 1.91908 A63 1.85938 0.00024 0.00089 -0.00063 0.00025 1.85963 A64 1.98846 -0.00025 0.00866 -0.00149 0.00714 1.99561 A65 1.88270 0.00051 0.00171 0.00035 0.00207 1.88476 A66 1.88416 0.00012 -0.00041 -0.00097 -0.00138 1.88278 A67 1.95341 -0.00067 -0.00239 0.00058 -0.00177 1.95164 A68 1.88951 0.00045 -0.00549 0.00137 -0.00411 1.88540 A69 1.86025 -0.00013 -0.00283 0.00020 -0.00262 1.85763 A70 1.80600 0.00060 0.00224 -0.00083 0.00142 1.80742 A71 1.97109 -0.00028 -0.00627 0.00125 -0.00499 1.96609 A72 1.92057 0.00006 0.00530 -0.00074 0.00459 1.92516 A73 1.95847 -0.00075 -0.00618 0.00223 -0.00391 1.95456 A74 1.93707 0.00036 0.00604 -0.00227 0.00378 1.94085 A75 1.87154 0.00004 -0.00077 0.00021 -0.00059 1.87095 A76 1.90741 0.00006 0.00111 -0.00149 -0.00038 1.90703 A77 1.92403 -0.00019 -0.00179 0.00268 0.00089 1.92492 A78 1.99699 0.00032 0.00103 -0.00099 0.00003 1.99702 A79 1.87983 -0.00002 0.00015 0.00000 0.00016 1.87999 A80 1.87148 -0.00026 -0.00139 -0.00001 -0.00139 1.87009 A81 1.88003 0.00007 0.00086 -0.00020 0.00066 1.88069 A82 1.63096 -0.00003 0.00019 0.00108 0.00129 1.63226 A83 1.99019 -0.00033 -0.00462 0.00234 -0.00230 1.98790 A84 2.04541 0.00043 0.00493 -0.00645 -0.00153 2.04388 A85 1.91846 0.00156 0.01045 -0.00209 0.00831 1.92677 A86 2.02785 -0.00052 -0.00167 0.00306 0.00141 2.02926 A87 1.84859 -0.00088 -0.00754 0.00207 -0.00548 1.84311 A88 2.00070 -0.00055 0.00009 -0.00034 -0.00025 2.00045 A89 1.91190 0.00011 0.00222 -0.00168 0.00054 1.91244 A90 1.91517 0.00008 0.00066 -0.00052 0.00014 1.91531 A91 1.87059 0.00027 -0.00023 0.00190 0.00167 1.87226 A92 1.88334 0.00020 -0.00280 0.00097 -0.00183 1.88152 A93 1.87793 -0.00008 -0.00003 -0.00026 -0.00028 1.87766 A94 1.95174 0.00190 -0.00141 -0.00174 -0.00328 1.94846 A95 2.02600 -0.00015 0.00918 -0.00501 0.00418 2.03018 A96 1.83818 0.00073 0.01339 0.00076 0.01422 1.85240 A97 1.89283 -0.00242 -0.01819 -0.00139 -0.01957 1.87326 A98 1.89746 -0.00095 -0.00448 0.00560 0.00117 1.89863 A99 1.85079 0.00089 0.00164 0.00293 0.00472 1.85551 A100 1.72718 -0.00024 -0.00039 -0.00146 -0.00191 1.72527 A101 1.68651 -0.00041 0.00160 -0.00124 0.00028 1.68680 A102 1.88814 -0.00015 -0.00126 0.00109 -0.00014 1.88800 A103 1.86406 0.00024 0.00546 -0.00126 0.00418 1.86823 A104 1.91757 0.00011 0.00060 -0.00074 -0.00013 1.91743 A105 1.95011 -0.00032 -0.00209 0.00153 -0.00056 1.94956 A106 1.93749 0.00017 -0.00004 -0.00095 -0.00101 1.93648 A107 1.90491 -0.00004 -0.00241 0.00029 -0.00212 1.90279 A108 1.86581 0.00032 -0.00043 0.00202 0.00162 1.86742 A109 1.93062 -0.00006 -0.00160 0.00073 -0.00086 1.92976 A110 1.87012 0.00012 0.00583 -0.00195 0.00385 1.87398 A111 1.94357 -0.00042 -0.00124 -0.00014 -0.00140 1.94217 A112 1.94810 0.00008 -0.00031 -0.00058 -0.00088 1.94722 A113 1.90417 -0.00001 -0.00198 -0.00010 -0.00207 1.90210 D1 2.31611 -0.00052 0.02926 -0.00158 0.02769 2.34380 D2 -0.17532 0.00115 0.04456 -0.00024 0.04431 -0.13100 D3 -2.05094 -0.00010 0.03697 -0.00475 0.03226 -2.01868 D4 -1.97661 -0.00029 0.02773 -0.00223 0.02551 -1.95110 D5 1.81516 0.00138 0.04303 -0.00089 0.04213 1.85729 D6 -0.06046 0.00013 0.03544 -0.00541 0.03008 -0.03039 D7 0.16772 0.00045 0.02714 -0.00295 0.02418 0.19190 D8 -2.32370 0.00212 0.04244 -0.00160 0.04080 -2.28290 D9 2.08386 0.00088 0.03485 -0.00612 0.02874 2.11261 D10 1.75956 0.00011 -0.03014 0.01219 -0.01783 1.74173 D11 -1.20350 0.00046 -0.03016 0.01696 -0.01313 -1.21664 D12 -0.36376 -0.00051 -0.03817 0.01091 -0.02724 -0.39100 D13 2.95635 -0.00017 -0.03820 0.01568 -0.02254 2.93381 D14 -2.41053 0.00065 -0.02629 0.00901 -0.01719 -2.42772 D15 0.90958 0.00099 -0.02631 0.01378 -0.01249 0.89709 D16 -0.89716 -0.00055 -0.00949 -0.01169 -0.02122 -0.91837 D17 1.24482 0.00145 0.00315 -0.01237 -0.00924 1.23559 D18 -3.03413 -0.00028 -0.01034 -0.01036 -0.02068 -3.05481 D19 1.54568 -0.00019 -0.01649 -0.01235 -0.02892 1.51676 D20 -2.59552 0.00182 -0.00385 -0.01304 -0.01694 -2.61246 D21 -0.59129 0.00009 -0.01734 -0.01102 -0.02838 -0.61967 D22 -2.86339 -0.00038 -0.01807 -0.00845 -0.02654 -2.88993 D23 -0.72141 0.00163 -0.00543 -0.00913 -0.01456 -0.73597 D24 1.28282 -0.00010 -0.01892 -0.00712 -0.02600 1.25682 D25 3.11742 0.00008 0.02317 0.01696 0.04019 -3.12557 D26 0.93324 0.00190 0.04209 0.02461 0.06670 0.99994 D27 -1.10781 0.00038 0.02511 0.02322 0.04842 -1.05939 D28 0.63154 0.00041 0.03540 0.01545 0.05082 0.68236 D29 -1.55264 0.00223 0.05433 0.02310 0.07733 -1.47531 D30 2.68950 0.00070 0.03735 0.02171 0.05905 2.74855 D31 -1.23783 0.00056 0.03405 0.01626 0.05036 -1.18747 D32 2.86117 0.00238 0.05297 0.02391 0.07686 2.93804 D33 0.82013 0.00085 0.03599 0.02252 0.05859 0.87871 D34 -0.40865 0.00008 -0.02816 0.02957 0.00138 -0.40727 D35 2.89042 0.00012 -0.03735 0.03141 -0.00587 2.88455 D36 -2.55597 -0.00138 -0.04140 0.03218 -0.00929 -2.56526 D37 0.74310 -0.00133 -0.05059 0.03403 -0.01653 0.72657 D38 1.78037 0.00012 -0.03147 0.02926 -0.00228 1.77809 D39 -1.20374 0.00017 -0.04066 0.03110 -0.00953 -1.21327 D40 -1.09959 0.00051 -0.03748 0.01637 -0.02111 -1.12069 D41 3.08846 0.00013 -0.03865 0.01498 -0.02367 3.06479 D42 1.00021 0.00049 -0.03586 0.01525 -0.02061 0.97960 D43 1.21606 -0.00036 -0.03483 0.01319 -0.02162 1.19444 D44 -0.87908 -0.00074 -0.03599 0.01180 -0.02418 -0.90327 D45 -2.96733 -0.00038 -0.03320 0.01207 -0.02112 -2.98845 D46 3.13192 0.00015 -0.03056 0.01462 -0.01595 3.11597 D47 1.03678 -0.00023 -0.03172 0.01322 -0.01851 1.01827 D48 -1.05147 0.00014 -0.02893 0.01349 -0.01545 -1.06692 D49 0.82310 0.00026 -0.00081 0.00089 0.00010 0.82320 D50 3.00314 -0.00040 0.00357 0.00087 0.00445 3.00759 D51 -1.27611 -0.00023 0.00093 0.00079 0.00175 -1.27436 D52 -1.50166 0.00216 0.00446 0.00364 0.00809 -1.49356 D53 0.67838 0.00150 0.00885 0.00362 0.01245 0.69083 D54 2.68232 0.00167 0.00620 0.00354 0.00974 2.69206 D55 2.83470 0.00049 -0.00039 0.00044 0.00002 2.83472 D56 -1.26845 -0.00017 0.00400 0.00042 0.00438 -1.26407 D57 0.73549 0.00000 0.00135 0.00034 0.00167 0.73716 D58 0.01487 -0.00059 -0.00740 -0.00499 -0.01237 0.00250 D59 2.20214 0.00129 -0.00140 -0.00248 -0.00382 2.19832 D60 -1.96506 -0.00004 -0.00466 -0.00438 -0.00900 -1.97406 D61 2.99513 -0.00012 0.00335 -0.00737 -0.00401 2.99112 D62 -1.10078 0.00176 0.00935 -0.00487 0.00454 -1.09624 D63 1.01520 0.00044 0.00609 -0.00677 -0.00065 1.01456 D64 -2.57689 -0.00096 0.02828 -0.02061 0.00768 -2.56921 D65 1.56877 -0.00066 0.03357 -0.02041 0.01318 1.58195 D66 -0.66374 -0.00024 0.03801 -0.02139 0.01661 -0.64713 D67 -0.38640 -0.00042 0.02981 -0.01802 0.01182 -0.37457 D68 -2.52392 -0.00012 0.03510 -0.01782 0.01733 -2.50660 D69 1.52675 0.00031 0.03954 -0.01881 0.02076 1.54751 D70 1.60250 -0.00006 0.03334 -0.02104 0.01230 1.61480 D71 -0.53502 0.00024 0.03863 -0.02084 0.01780 -0.51722 D72 -2.76753 0.00066 0.04307 -0.02182 0.02123 -2.74630 D73 0.09731 0.00166 0.02147 -0.00112 0.02034 0.11765 D74 -2.56069 0.00188 0.01107 0.00888 0.01995 -2.54074 D75 3.05811 0.00135 0.02129 -0.00573 0.01560 3.07371 D76 0.40011 0.00157 0.01088 0.00428 0.01521 0.41532 D77 1.12419 -0.00017 0.00197 0.00134 0.00330 1.12749 D78 -1.01143 0.00007 -0.00209 0.00425 0.00215 -1.00928 D79 -3.06038 0.00026 -0.00343 0.00552 0.00207 -3.05832 D80 -0.94882 -0.00029 -0.00302 -0.00023 -0.00323 -0.95206 D81 -3.08444 -0.00005 -0.00708 0.00268 -0.00439 -3.08883 D82 1.14979 0.00014 -0.00842 0.00395 -0.00447 1.14532 D83 -3.00372 -0.00063 -0.00689 -0.00048 -0.00736 -3.01108 D84 1.14385 -0.00039 -0.01095 0.00243 -0.00851 1.13534 D85 -0.90511 -0.00020 -0.01229 0.00370 -0.00859 -0.91370 D86 -0.88243 -0.00037 -0.02856 -0.01031 -0.03883 -0.92127 D87 1.37364 -0.00104 -0.03168 -0.01932 -0.05093 1.32272 D88 -2.90460 -0.00176 -0.04133 -0.01366 -0.05502 -2.95962 D89 1.18872 0.00057 -0.02169 -0.00889 -0.03057 1.15815 D90 -2.83838 -0.00011 -0.02482 -0.01791 -0.04267 -2.88105 D91 -0.83345 -0.00083 -0.03447 -0.01224 -0.04676 -0.88020 D92 -3.06697 0.00051 -0.01992 -0.00768 -0.02758 -3.09456 D93 -0.81090 -0.00016 -0.02304 -0.01669 -0.03968 -0.85057 D94 1.19404 -0.00088 -0.03269 -0.01103 -0.04377 1.15027 D95 -2.24238 0.00115 -0.00095 0.01636 0.01535 -2.22704 D96 -0.12062 0.00047 -0.01035 0.01922 0.00883 -0.11179 D97 1.97001 0.00037 -0.01183 0.01980 0.00796 1.97797 D98 0.47364 0.00072 0.00934 0.00614 0.01545 0.48909 D99 2.59540 0.00004 -0.00005 0.00899 0.00894 2.60433 D100 -1.59716 -0.00006 -0.00154 0.00958 0.00806 -1.58910 D101 1.86569 -0.00006 0.00716 -0.01063 -0.00340 1.86228 D102 -2.43457 0.00160 0.01779 -0.01182 0.00601 -2.42856 D103 -0.26135 0.00041 0.00708 -0.01245 -0.00531 -0.26666 D104 -0.88074 -0.00024 -0.00144 -0.00428 -0.00569 -0.88643 D105 1.10219 0.00142 0.00920 -0.00547 0.00373 1.10592 D106 -3.00777 0.00023 -0.00152 -0.00610 -0.00759 -3.01537 D107 1.39170 0.00101 0.01895 0.00401 0.02304 1.41474 D108 -2.79122 0.00055 0.01521 0.00391 0.01917 -2.77204 D109 -0.69392 0.00032 0.01073 0.00381 0.01459 -0.67933 D110 -2.79480 0.00039 0.01409 0.00464 0.01875 -2.77605 D111 -0.69453 -0.00007 0.01034 0.00454 0.01489 -0.67965 D112 1.40276 -0.00030 0.00586 0.00444 0.01030 1.41306 D113 -0.71345 0.00059 0.01128 0.00476 0.01602 -0.69742 D114 1.38682 0.00013 0.00754 0.00466 0.01215 1.39898 D115 -2.79907 -0.00009 0.00305 0.00455 0.00757 -2.79150 D116 -0.96748 -0.00150 -0.01819 -0.00012 -0.01829 -0.98577 D117 -3.01147 -0.00152 -0.01590 -0.00262 -0.01848 -3.02996 D118 1.17354 -0.00122 -0.01291 -0.00588 -0.01875 1.15479 D119 0.96334 0.00010 -0.00569 -0.00035 -0.00606 0.95728 D120 -1.08066 0.00008 -0.00340 -0.00285 -0.00625 -1.08690 D121 3.10436 0.00038 -0.00041 -0.00611 -0.00651 3.09784 D122 3.08484 -0.00035 -0.01171 -0.00108 -0.01280 3.07204 D123 1.04084 -0.00038 -0.00942 -0.00358 -0.01299 1.02786 D124 -1.05733 -0.00007 -0.00643 -0.00683 -0.01325 -1.07058 D125 0.16343 -0.00042 -0.01197 -0.00627 -0.01822 0.14520 D126 -1.96679 -0.00006 -0.00254 -0.00847 -0.01100 -1.97779 D127 2.22277 0.00016 -0.00151 -0.00868 -0.01021 2.21255 D128 -1.93539 -0.00031 -0.00643 -0.00679 -0.01320 -1.94859 D129 2.21758 0.00005 0.00300 -0.00898 -0.00598 2.21160 D130 0.12395 0.00027 0.00403 -0.00920 -0.00519 0.11876 D131 2.24760 -0.00013 -0.00426 -0.00569 -0.00994 2.23766 D132 0.11738 0.00024 0.00517 -0.00789 -0.00272 0.11466 D133 -1.97625 0.00045 0.00620 -0.00810 -0.00193 -1.97818 D134 -1.10740 0.00000 0.01015 0.00385 0.01398 -1.09342 D135 3.03397 0.00004 0.00309 0.00406 0.00713 3.04110 D136 0.98880 0.00031 0.01125 0.00263 0.01388 1.00268 D137 1.02064 0.00003 0.01556 0.00041 0.01595 1.03659 D138 -1.12117 0.00007 0.00850 0.00061 0.00910 -1.11207 D139 3.11684 0.00033 0.01666 -0.00081 0.01585 3.13270 D140 3.07761 -0.00010 0.01589 0.00013 0.01601 3.09362 D141 0.93580 -0.00006 0.00883 0.00034 0.00916 0.94496 D142 -1.10937 0.00021 0.01699 -0.00109 0.01591 -1.09346 D143 1.33917 -0.00014 -0.00130 0.02356 0.02222 1.36139 D144 -3.13951 0.00052 0.00236 0.02483 0.02719 -3.11232 D145 -0.93587 0.00027 0.00175 0.02866 0.03045 -0.90542 D146 -2.88116 -0.00023 -0.00151 0.02426 0.02271 -2.85845 D147 -1.07664 0.00043 0.00215 0.02553 0.02768 -1.04897 D148 1.12700 0.00017 0.00154 0.02936 0.03094 1.15793 D149 -0.75927 -0.00006 -0.00102 0.02532 0.02427 -0.73500 D150 1.04525 0.00060 0.00264 0.02659 0.02924 1.07448 D151 -3.03430 0.00035 0.00203 0.03042 0.03249 -3.00180 D152 0.93769 0.00016 -0.08394 0.04046 -0.04348 0.89420 D153 3.04077 0.00022 -0.08253 0.04144 -0.04109 2.99968 D154 -1.18443 0.00022 -0.08085 0.03983 -0.04103 -1.22546 D155 -0.96731 0.00027 -0.08646 0.04135 -0.04513 -1.01244 D156 1.13578 0.00033 -0.08505 0.04233 -0.04274 1.09304 D157 -3.08942 0.00033 -0.08336 0.04072 -0.04267 -3.13209 D158 -3.10267 -0.00074 -0.09310 0.04049 -0.05258 3.12794 D159 -0.99958 -0.00068 -0.09169 0.04147 -0.05018 -1.04976 D160 1.05840 -0.00067 -0.09000 0.03985 -0.05012 1.00828 D161 -2.06119 -0.00054 -0.00600 0.00052 -0.00545 -2.06664 D162 2.00807 -0.00092 0.00444 0.00802 0.01240 2.02047 D163 -0.02716 0.00090 0.01746 0.00067 0.01814 -0.00902 D164 2.59461 -0.00031 0.00385 -0.00628 -0.00244 2.59217 D165 -1.59437 0.00183 0.00724 -0.00503 0.00220 -1.59217 D166 0.43775 -0.00098 -0.01515 -0.00238 -0.01754 0.42021 D167 -0.50699 -0.00046 -0.01401 0.00151 -0.01249 -0.51947 D168 -2.60868 -0.00014 -0.01389 -0.00020 -0.01409 -2.62277 D169 1.61060 -0.00028 -0.01449 0.00057 -0.01389 1.59671 D170 -0.81012 0.00081 0.00778 0.00370 0.01150 -0.79862 D171 1.30871 0.00046 0.00507 0.00521 0.01030 1.31901 D172 -2.90076 0.00048 0.00528 0.00433 0.00963 -2.89113 D173 0.86912 -0.00004 0.00433 -0.00236 0.00199 0.87111 D174 -1.24150 0.00008 0.00728 -0.00446 0.00284 -1.23866 D175 2.90885 0.00034 0.01093 -0.00382 0.00713 2.91597 D176 2.91620 -0.00002 0.00900 -0.00234 0.00668 2.92288 D177 0.80558 0.00010 0.01196 -0.00443 0.00753 0.81312 D178 -1.32726 0.00036 0.01560 -0.00379 0.01182 -1.31544 D179 -1.23610 -0.00018 0.00442 -0.00157 0.00286 -1.23324 D180 2.93647 -0.00006 0.00737 -0.00366 0.00371 2.94018 D181 0.80363 0.00020 0.01102 -0.00302 0.00800 0.81162 Item Value Threshold Converged? Maximum Force 0.005024 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.290428 0.001800 NO RMS Displacement 0.058336 0.001200 NO Predicted change in Energy=-1.191426D-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 0.229869 -0.330019 1.778286 2 6 0 0.946919 0.798262 0.918503 3 1 0 0.637851 -1.296559 1.480303 4 1 0 0.530431 -0.185201 2.821042 5 6 0 0.036327 1.933537 0.265397 6 6 0 -1.215005 1.600251 -0.629841 7 6 0 -1.386001 0.287623 -1.367175 8 6 0 -1.265166 -0.340127 1.662621 9 6 0 -0.472490 2.834245 1.422949 10 6 0 2.839748 1.322736 -0.755636 11 8 0 -2.000224 2.512785 -0.852194 12 6 0 -2.015033 -1.148235 0.901534 13 1 0 -0.518584 -0.329901 -1.155216 14 6 0 -2.676181 -0.604717 -1.193626 15 1 0 -1.770803 0.501597 2.125315 16 6 0 -2.135847 -2.052073 -1.347847 17 6 0 1.844886 2.128727 -1.588399 18 6 0 0.908165 2.868167 -0.637832 19 1 0 1.286944 1.472491 -2.269446 20 1 0 2.382339 2.846815 -2.217493 21 1 0 0.235341 3.543432 -1.173729 22 1 0 1.520215 3.497741 0.020666 23 6 0 -1.554063 -2.343008 0.076745 24 1 0 -3.432371 -0.333337 -1.937268 25 6 0 -4.461101 -1.695089 0.306723 26 1 0 -2.926372 -2.754615 -1.619862 27 1 0 -1.369216 -2.119682 -2.124728 28 1 0 -0.469659 -2.448593 0.060825 29 1 0 -1.964038 -3.271564 0.490313 30 6 0 -3.306080 -0.661159 0.258413 31 6 0 -3.901989 0.648548 0.791553 32 1 0 -4.901948 -1.697472 1.308451 33 1 0 -5.248567 -1.418623 -0.403501 34 1 0 -4.158896 -2.719178 0.086056 35 1 0 -3.204456 1.478276 0.833489 36 1 0 -4.737063 0.957734 0.154452 37 1 0 -4.296709 0.491399 1.801419 38 1 0 -1.328432 0.548335 -2.432083 39 6 0 2.135040 0.218394 0.057904 40 1 0 1.503685 1.400942 1.647449 41 1 0 3.334686 2.005489 -0.053913 42 1 0 3.621882 0.872125 -1.371504 43 16 0 1.698308 -1.173273 -1.142809 44 16 0 3.360691 -0.506299 1.281849 45 6 0 2.756728 -2.497797 -0.437205 46 6 0 3.975985 -1.843400 0.198497 47 1 0 3.036678 -3.158582 -1.263017 48 1 0 2.190976 -3.071112 0.301747 49 1 0 4.651880 -1.441912 -0.560943 50 1 0 4.527086 -2.547074 0.829064 51 1 0 -1.121473 2.298432 2.117088 52 1 0 -1.038234 3.674052 1.018001 53 1 0 0.376369 3.226240 1.990548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3702823 0.2018000 0.1657181 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 2576.7757419853 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 = 2576.6931088664 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= 0.999986 0.000959 0.003094 0.004245 Ang= 0.61 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= 25930800. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2934. Iteration 1 A*A^-1 deviation from orthogonality is 3.76D-15 for 2693 1383. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2934. Iteration 1 A^-1*A deviation from orthogonality is 2.91D-15 for 2693 1383. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85967973 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.000382063 0.000363724 0.000317166 2 6 -0.000071299 0.000135970 -0.000467221 3 1 -0.000291896 0.000085799 0.000027325 4 1 0.000115473 0.000046280 0.000187160 5 6 -0.000046897 0.000180675 0.000242645 6 6 0.000350407 -0.001331748 0.000337003 7 6 -0.000391661 0.000979615 0.000084731 8 6 -0.000079990 -0.000093386 0.000176634 9 6 -0.000327956 0.000071864 -0.000185168 10 6 0.000110134 0.000113609 0.000212689 11 8 -0.000521623 0.000624724 0.000425978 12 6 0.000620536 0.000398519 0.000193304 13 1 -0.000826979 -0.000074515 -0.000060082 14 6 -0.000161843 -0.000243745 -0.000211602 15 1 0.000271852 -0.000127739 0.000450375 16 6 -0.000114059 -0.000183684 0.000123257 17 6 -0.000089224 0.000181853 -0.000079502 18 6 0.000105232 0.000002180 -0.000384450 19 1 -0.000068301 -0.000056822 0.000035552 20 1 -0.000027198 0.000061035 0.000042528 21 1 0.000150245 0.000173755 0.000069401 22 1 0.000131049 -0.000056081 0.000007285 23 6 0.000269686 -0.000059509 -0.000412652 24 1 -0.000056299 -0.000000426 -0.000041669 25 6 -0.000227241 -0.000099427 -0.000083961 26 1 0.000026514 0.000102743 -0.000012151 27 1 0.000006702 -0.000012386 -0.000057139 28 1 0.000227985 -0.000045216 -0.000080681 29 1 0.000093005 -0.000032847 -0.000036815 30 6 -0.000319211 -0.000129378 -0.000063896 31 6 0.000142729 -0.000265606 0.000007854 32 1 -0.000082878 0.000035294 0.000100285 33 1 0.000064651 0.000031950 -0.000027712 34 1 -0.000008667 0.000019381 -0.000063812 35 1 -0.000030497 -0.000191305 -0.000042426 36 1 -0.000134688 0.000065886 -0.000010219 37 1 0.000089323 0.000009414 0.000010983 38 1 -0.000108612 -0.000106891 0.000099664 39 6 0.000005033 0.000131217 -0.000333681 40 1 0.000299671 -0.000157999 -0.000124940 41 1 0.000050938 0.000092661 0.000048551 42 1 0.000077440 -0.000024576 0.000093343 43 16 0.000767831 0.000367890 0.000195323 44 16 -0.000041983 -0.000631037 -0.000164603 45 6 0.000269253 -0.000031652 -0.000117081 46 6 0.000137592 -0.000137552 0.000090304 47 1 0.000043186 0.000052572 -0.000076489 48 1 -0.000031839 0.000025130 0.000083821 49 1 -0.000004111 -0.000009038 0.000004870 50 1 0.000015265 0.000016056 0.000008932 51 1 0.000083105 -0.000168282 -0.000430875 52 1 -0.000029435 -0.000133181 -0.000065182 53 1 -0.000048389 0.000034230 -0.000042958 ------------------------------------------------------------------- Cartesian Forces: Max 0.001331748 RMS 0.000248104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001040210 RMS 0.000240973 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= -9.69D-04 DEPred=-1.19D-03 R= 8.13D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.0607D-01 1.0055D+00 Trust test= 8.13D-01 RLast= 3.35D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00200 0.00232 0.00243 0.00337 0.00355 Eigenvalues --- 0.00444 0.00559 0.00710 0.00762 0.00803 Eigenvalues --- 0.00911 0.01075 0.01414 0.01659 0.01742 Eigenvalues --- 0.01970 0.02353 0.02691 0.02841 0.03067 Eigenvalues --- 0.03556 0.03670 0.03912 0.04103 0.04247 Eigenvalues --- 0.04298 0.04348 0.04452 0.04741 0.04812 Eigenvalues --- 0.04863 0.04927 0.05049 0.05076 0.05090 Eigenvalues --- 0.05105 0.05208 0.05294 0.05328 0.05472 Eigenvalues --- 0.05541 0.05604 0.05625 0.05643 0.05818 Eigenvalues --- 0.05831 0.05916 0.06021 0.06234 0.06359 Eigenvalues --- 0.06648 0.06696 0.06911 0.07580 0.07754 Eigenvalues --- 0.07846 0.08072 0.08094 0.08619 0.08953 Eigenvalues --- 0.09007 0.09069 0.09548 0.09705 0.09845 Eigenvalues --- 0.09927 0.10386 0.10646 0.10878 0.10907 Eigenvalues --- 0.11057 0.11447 0.11875 0.12071 0.12495 Eigenvalues --- 0.13990 0.14753 0.15217 0.15634 0.15734 Eigenvalues --- 0.15906 0.15941 0.15982 0.16000 0.16000 Eigenvalues --- 0.16002 0.16023 0.16123 0.16426 0.17876 Eigenvalues --- 0.18632 0.19316 0.20412 0.20772 0.21362 Eigenvalues --- 0.21680 0.22001 0.22372 0.23266 0.24119 Eigenvalues --- 0.24354 0.24549 0.24868 0.25344 0.25555 Eigenvalues --- 0.25791 0.26129 0.26303 0.26798 0.27338 Eigenvalues --- 0.27608 0.28413 0.28633 0.29012 0.29369 Eigenvalues --- 0.29536 0.29923 0.30099 0.30727 0.32566 Eigenvalues --- 0.33141 0.33707 0.33724 0.33772 0.33822 Eigenvalues --- 0.33828 0.33925 0.33972 0.34004 0.34020 Eigenvalues --- 0.34066 0.34083 0.34098 0.34108 0.34122 Eigenvalues --- 0.34135 0.34142 0.34185 0.34210 0.34212 Eigenvalues --- 0.34283 0.34324 0.34357 0.34415 0.34462 Eigenvalues --- 0.34816 0.35016 0.35451 0.35751 0.36342 Eigenvalues --- 0.49409 0.55556 0.85900 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.24656056D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.38040 0.22489 0.18353 0.21118 Iteration 1 RMS(Cart)= 0.02357658 RMS(Int)= 0.00012193 Iteration 2 RMS(Cart)= 0.00022381 RMS(Int)= 0.00001929 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001929 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00366 0.00071 0.00136 0.00156 0.00292 3.00658 R2 2.06097 -0.00020 -0.00024 -0.00026 -0.00050 2.06047 R3 2.06893 -0.00001 -0.00026 0.00015 -0.00011 2.06882 R4 2.83371 0.00009 -0.00037 0.00076 0.00038 2.83410 R5 3.01444 0.00082 0.00269 -0.00019 0.00251 3.01695 R6 2.98104 0.00078 0.00133 0.00229 0.00363 2.98467 R7 2.07403 0.00011 -0.00008 0.00013 0.00005 2.07408 R8 2.97496 0.00104 0.00215 0.00021 0.00236 2.97732 R9 2.93370 0.00040 0.00105 -0.00087 0.00018 2.93388 R10 2.95756 0.00002 0.00083 -0.00103 -0.00021 2.95736 R11 2.86335 -0.00063 0.00004 -0.00080 -0.00078 2.86258 R12 2.31345 0.00025 0.00014 -0.00047 -0.00033 2.31312 R13 2.05162 -0.00083 -0.00085 0.00002 -0.00083 2.05079 R14 2.98251 -0.00079 0.00055 -0.00094 -0.00039 2.98212 R15 2.07467 0.00012 0.00006 0.00014 0.00021 2.07488 R16 2.53152 -0.00014 -0.00108 0.00127 0.00020 2.53173 R17 2.05125 -0.00050 -0.00021 -0.00059 -0.00079 2.05046 R18 2.06154 -0.00039 -0.00034 -0.00026 -0.00060 2.06093 R19 2.06086 0.00009 0.00004 -0.00016 -0.00012 2.06074 R20 2.06698 0.00002 -0.00023 0.00030 0.00006 2.06704 R21 2.88632 0.00025 -0.00055 0.00016 -0.00039 2.88593 R22 2.91412 -0.00034 -0.00005 -0.00093 -0.00097 2.91315 R23 2.07313 0.00001 0.00002 -0.00014 -0.00012 2.07301 R24 2.06498 0.00009 0.00022 -0.00033 -0.00010 2.06487 R25 2.87850 -0.00002 0.00086 -0.00080 0.00006 2.87856 R26 2.87689 0.00082 0.00117 -0.00068 0.00048 2.87737 R27 2.93400 0.00019 0.00000 0.00029 0.00029 2.93428 R28 2.06877 0.00004 0.00015 -0.00022 -0.00007 2.06870 R29 2.99292 -0.00037 0.00090 -0.00112 -0.00021 2.99271 R30 2.95944 0.00048 -0.00103 0.00299 0.00196 2.96141 R31 2.06360 -0.00002 -0.00017 -0.00002 -0.00019 2.06341 R32 2.06650 0.00002 0.00001 -0.00001 0.00000 2.06650 R33 2.88318 0.00009 -0.00113 0.00058 -0.00057 2.88261 R34 2.07506 0.00007 -0.00012 0.00041 0.00028 2.07534 R35 2.07032 -0.00008 -0.00015 0.00003 -0.00013 2.07019 R36 2.06652 -0.00022 -0.00010 -0.00038 -0.00048 2.06604 R37 2.07405 0.00001 0.00021 -0.00029 -0.00007 2.07397 R38 2.05914 0.00024 0.00024 -0.00029 -0.00005 2.05909 R39 2.07124 -0.00004 -0.00017 0.00027 0.00009 2.07134 R40 2.93085 0.00001 0.00031 -0.00058 -0.00026 2.93059 R41 2.06820 0.00005 0.00002 0.00007 0.00009 2.06829 R42 2.07092 -0.00007 -0.00024 0.00016 -0.00007 2.07084 R43 2.06039 -0.00006 -0.00044 0.00032 -0.00012 2.06027 R44 2.89978 -0.00012 0.00137 -0.00238 -0.00100 2.89877 R45 2.04995 0.00008 -0.00006 -0.00009 -0.00016 2.04979 R46 2.06909 0.00009 0.00008 0.00003 0.00011 2.06920 R47 2.07037 0.00000 -0.00038 0.00055 0.00016 2.07054 R48 3.57012 0.00023 0.00059 0.00071 0.00128 3.57141 R49 3.54818 -0.00013 0.00023 -0.00051 -0.00029 3.54789 R50 3.47036 0.00015 -0.00012 0.00160 0.00148 3.47184 R51 3.45364 0.00002 -0.00024 0.00093 0.00070 3.45434 R52 2.87769 -0.00023 -0.00021 0.00016 -0.00004 2.87765 R53 2.06748 -0.00006 -0.00022 0.00018 -0.00004 2.06744 R54 2.06562 0.00007 0.00033 -0.00041 -0.00008 2.06553 R55 2.06558 0.00000 0.00012 -0.00024 -0.00012 2.06546 R56 2.06706 0.00002 0.00001 0.00002 0.00003 2.06709 A1 1.88866 -0.00015 -0.00112 -0.00099 -0.00210 1.88656 A2 1.87282 0.00024 0.00179 -0.00086 0.00091 1.87373 A3 1.99636 0.00025 0.00086 0.00178 0.00265 1.99901 A4 1.84913 -0.00002 0.00029 -0.00075 -0.00045 1.84868 A5 1.92401 -0.00023 -0.00083 -0.00184 -0.00265 1.92135 A6 1.92630 -0.00011 -0.00100 0.00246 0.00145 1.92775 A7 2.05912 -0.00030 -0.00249 0.00266 0.00018 2.05929 A8 1.95405 -0.00012 0.00045 -0.00301 -0.00256 1.95149 A9 1.83318 0.00050 0.00163 0.00114 0.00276 1.83594 A10 2.05804 0.00042 0.00185 0.00076 0.00263 2.06066 A11 1.74234 -0.00013 0.00190 -0.00337 -0.00149 1.74085 A12 1.75393 -0.00036 -0.00333 0.00179 -0.00151 1.75242 A13 2.13636 0.00022 0.00175 0.00012 0.00187 2.13823 A14 1.86997 0.00038 0.00111 -0.00036 0.00076 1.87073 A15 1.92123 -0.00044 -0.00096 0.00110 0.00014 1.92137 A16 1.86119 -0.00036 -0.00161 0.00294 0.00132 1.86251 A17 1.81422 0.00040 0.00007 -0.00089 -0.00083 1.81339 A18 1.84047 -0.00030 -0.00076 -0.00355 -0.00432 1.83615 A19 2.15295 0.00062 0.00219 -0.00048 0.00178 2.15473 A20 2.04351 0.00007 0.00067 -0.00118 -0.00036 2.04315 A21 2.07712 -0.00064 -0.00261 0.00211 -0.00034 2.07678 A22 1.88344 -0.00014 -0.00062 0.00092 0.00026 1.88370 A23 2.12767 0.00059 -0.00035 0.00238 0.00208 2.12975 A24 1.83420 -0.00013 -0.00115 0.00080 -0.00036 1.83385 A25 1.88606 -0.00027 -0.00056 0.00101 0.00045 1.88651 A26 1.85725 0.00010 0.00113 -0.00098 0.00016 1.85741 A27 1.85854 -0.00018 0.00184 -0.00470 -0.00288 1.85566 A28 2.22178 0.00050 -0.00161 0.00450 0.00294 2.22472 A29 2.01121 -0.00001 0.00024 0.00026 0.00047 2.01168 A30 2.03667 -0.00046 0.00169 -0.00439 -0.00273 2.03394 A31 1.96541 0.00038 -0.00025 0.00191 0.00166 1.96707 A32 1.91765 -0.00019 0.00060 -0.00171 -0.00111 1.91654 A33 1.91824 0.00003 -0.00016 -0.00046 -0.00063 1.91761 A34 1.88166 -0.00003 -0.00091 0.00188 0.00097 1.88263 A35 1.88338 -0.00019 0.00072 -0.00157 -0.00086 1.88252 A36 1.89579 -0.00001 0.00000 -0.00004 -0.00005 1.89575 A37 1.94753 0.00034 0.00224 -0.00172 0.00057 1.94809 A38 1.89041 -0.00021 -0.00135 0.00187 0.00050 1.89091 A39 1.95684 0.00011 0.00054 0.00052 0.00106 1.95790 A40 1.89063 -0.00006 -0.00142 0.00053 -0.00090 1.88973 A41 1.90616 -0.00026 -0.00038 -0.00128 -0.00167 1.90449 A42 1.86944 0.00007 0.00018 0.00021 0.00040 1.86984 A43 2.22861 0.00002 -0.00303 0.00470 0.00173 2.23034 A44 2.11964 -0.00016 0.00356 -0.00652 -0.00301 2.11663 A45 1.85339 0.00011 0.00123 -0.00064 0.00062 1.85401 A46 1.80457 -0.00023 -0.00028 -0.00032 -0.00063 1.80394 A47 1.92816 0.00006 -0.00040 0.00040 0.00001 1.92817 A48 2.03318 -0.00001 -0.00011 -0.00019 -0.00025 2.03293 A49 1.98669 0.00015 0.00067 0.00080 0.00148 1.98817 A50 1.76834 0.00007 0.00073 -0.00111 -0.00035 1.76798 A51 1.93573 -0.00004 -0.00047 0.00031 -0.00018 1.93555 A52 1.78453 0.00017 -0.00042 0.00029 -0.00012 1.78441 A53 1.95254 -0.00003 0.00006 0.00034 0.00041 1.95295 A54 1.95215 -0.00007 -0.00031 -0.00021 -0.00052 1.95163 A55 1.95628 -0.00006 0.00032 -0.00075 -0.00043 1.95585 A56 1.95446 -0.00009 -0.00002 0.00032 0.00030 1.95476 A57 1.86582 0.00007 0.00032 0.00001 0.00033 1.86615 A58 1.89227 0.00002 -0.00044 -0.00179 -0.00224 1.89003 A59 1.93238 0.00007 0.00137 -0.00036 0.00103 1.93341 A60 1.91710 -0.00004 -0.00087 0.00062 -0.00025 1.91685 A61 1.94346 0.00007 0.00088 0.00018 0.00106 1.94452 A62 1.91908 -0.00012 -0.00135 0.00172 0.00037 1.91945 A63 1.85963 0.00000 0.00037 -0.00028 0.00009 1.85972 A64 1.99561 0.00017 0.00053 -0.00061 -0.00005 1.99556 A65 1.88476 -0.00017 -0.00017 -0.00141 -0.00160 1.88316 A66 1.88278 0.00006 0.00069 -0.00072 -0.00004 1.88275 A67 1.95164 0.00009 -0.00035 0.00207 0.00173 1.95336 A68 1.88540 -0.00021 -0.00072 0.00009 -0.00064 1.88475 A69 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0.00276 -3.00831 D84 1.13534 0.00002 -0.00122 0.00349 0.00227 1.13760 D85 -0.91370 0.00001 -0.00197 0.00367 0.00170 -0.91200 D86 -0.92127 0.00019 0.00711 0.00155 0.00866 -0.91260 D87 1.32272 0.00058 0.01278 -0.00066 0.01211 1.33483 D88 -2.95962 -0.00001 0.00954 -0.00168 0.00784 -2.95178 D89 1.15815 0.00009 0.00587 0.00316 0.00904 1.16720 D90 -2.88105 0.00048 0.01154 0.00094 0.01249 -2.86856 D91 -0.88020 -0.00011 0.00830 -0.00007 0.00822 -0.87198 D92 -3.09456 0.00000 0.00510 0.00300 0.00812 -3.08644 D93 -0.85057 0.00039 0.01077 0.00079 0.01157 -0.83901 D94 1.15027 -0.00020 0.00753 -0.00022 0.00729 1.15757 D95 -2.22704 -0.00018 -0.00986 0.00824 -0.00164 -2.22868 D96 -0.11179 -0.00004 -0.01131 0.01068 -0.00064 -0.11243 D97 1.97797 -0.00004 -0.01159 0.01057 -0.00103 1.97693 D98 0.48909 -0.00031 -0.00432 0.00022 -0.00410 0.48498 D99 2.60433 -0.00017 -0.00576 0.00266 -0.00310 2.60123 D100 -1.58910 -0.00016 -0.00605 0.00254 -0.00350 -1.59259 D101 1.86228 0.00012 0.00674 -0.00517 0.00159 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-1.01244 0.00001 -0.02124 0.04056 0.01930 -0.99313 D156 1.09304 0.00000 -0.02199 0.04133 0.01932 1.11237 D157 -3.13209 0.00001 -0.02099 0.03933 0.01834 -3.11376 D158 3.12794 0.00013 -0.02058 0.04053 0.01996 -3.13529 D159 -1.04976 0.00012 -0.02133 0.04130 0.01998 -1.02978 D160 1.00828 0.00013 -0.02032 0.03930 0.01899 1.02728 D161 -2.06664 -0.00043 -0.00012 -0.00921 -0.00931 -2.07595 D162 2.02047 -0.00033 -0.00506 -0.00806 -0.01315 2.00732 D163 -0.00902 0.00018 -0.00086 -0.00752 -0.00838 -0.01740 D164 2.59217 0.00040 0.00369 0.00579 0.00946 2.60162 D165 -1.59217 -0.00001 0.00279 0.00905 0.01186 -1.58030 D166 0.42021 -0.00014 0.00188 0.00545 0.00732 0.42753 D167 -0.51947 -0.00017 -0.00061 0.00726 0.00666 -0.51282 D168 -2.62277 -0.00004 0.00061 0.00598 0.00659 -2.61618 D169 1.59671 -0.00007 0.00013 0.00631 0.00645 1.60317 D170 -0.79862 -0.00004 -0.00250 -0.00132 -0.00380 -0.80243 D171 1.31901 -0.00008 -0.00332 -0.00053 -0.00384 1.31517 D172 -2.89113 -0.00002 -0.00275 -0.00065 -0.00339 -2.89452 D173 0.87111 -0.00009 0.00130 -0.00387 -0.00256 0.86855 D174 -1.23866 -0.00003 0.00254 -0.00546 -0.00291 -1.24157 D175 2.91597 -0.00005 0.00190 -0.00551 -0.00360 2.91237 D176 2.92288 -0.00007 0.00098 -0.00405 -0.00307 2.91981 D177 0.81312 0.00000 0.00222 -0.00564 -0.00342 0.80969 D178 -1.31544 -0.00003 0.00158 -0.00569 -0.00411 -1.31955 D179 -1.23324 -0.00006 0.00076 -0.00313 -0.00237 -1.23561 D180 2.94018 0.00000 0.00200 -0.00473 -0.00273 2.93745 D181 0.81162 -0.00002 0.00136 -0.00477 -0.00342 0.80821 Item Value Threshold Converged? Maximum Force 0.001040 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.101090 0.001800 NO RMS Displacement 0.023555 0.001200 NO Predicted change in Energy=-1.536563D-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 0.230022 -0.328469 1.773973 2 6 0 0.945175 0.801349 0.911770 3 1 0 0.641291 -1.293228 1.475705 4 1 0 0.530805 -0.183155 2.816537 5 6 0 0.031653 1.935751 0.257991 6 6 0 -1.233961 1.602726 -0.619279 7 6 0 -1.410685 0.298391 -1.369030 8 6 0 -1.265080 -0.347787 1.657719 9 6 0 -0.453710 2.855032 1.411133 10 6 0 2.826236 1.312902 -0.785220 11 8 0 -2.034104 2.509351 -0.809298 12 6 0 -2.012861 -1.157035 0.895600 13 1 0 -0.538157 -0.317852 -1.177561 14 6 0 -2.694728 -0.601610 -1.191436 15 1 0 -1.776721 0.486836 2.125661 16 6 0 -2.147399 -2.044848 -1.360396 17 6 0 1.819541 2.103811 -1.617847 18 6 0 0.896892 2.857071 -0.664856 19 1 0 1.252792 1.436569 -2.280931 20 1 0 2.347883 2.812184 -2.265288 21 1 0 0.219636 3.529228 -1.198554 22 1 0 1.519550 3.490342 -0.020055 23 6 0 -1.549135 -2.341365 0.057344 24 1 0 -3.458788 -0.327939 -1.926085 25 6 0 -4.462259 -1.710681 0.314227 26 1 0 -2.936177 -2.750692 -1.628509 27 1 0 -1.388388 -2.102398 -2.145526 28 1 0 -0.464085 -2.437592 0.031195 29 1 0 -1.947393 -3.276627 0.467369 30 6 0 -3.311476 -0.672265 0.265498 31 6 0 -3.907644 0.629660 0.815610 32 1 0 -4.903755 -1.713532 1.315718 33 1 0 -5.250536 -1.438317 -0.396621 34 1 0 -4.155379 -2.733605 0.094915 35 1 0 -3.218237 1.466712 0.841009 36 1 0 -4.762058 0.930409 0.200393 37 1 0 -4.275319 0.465458 1.834613 38 1 0 -1.370276 0.572107 -2.431575 39 6 0 2.135294 0.218595 0.052359 40 1 0 1.502789 1.407211 1.637463 41 1 0 3.327131 2.006616 -0.098741 42 1 0 3.602444 0.854391 -1.402655 43 16 0 1.709930 -1.199522 -1.122273 44 16 0 3.377327 -0.471551 1.279513 45 6 0 2.800967 -2.495372 -0.411083 46 6 0 4.011587 -1.810134 0.208370 47 1 0 3.087559 -3.158548 -1.232663 48 1 0 2.252598 -3.072026 0.338237 49 1 0 4.674817 -1.405657 -0.560502 50 1 0 4.579602 -2.494993 0.844645 51 1 0 -1.092520 2.333476 2.124789 52 1 0 -1.021727 3.691553 1.002752 53 1 0 0.406746 3.251098 1.958133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3709473 0.2005699 0.1649350 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 2574.2264839407 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 = 2574.1441285469 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= 0.999996 0.001902 -0.001302 -0.001809 Ang= 0.34 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26072112. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2368 1030. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.86D-15 for 1866 686. Error on total polarization charges = 0.01105 SCF Done: E(RB3LYP) = -1651.85973348 A.U. after 10 cycles NFock= 10 Conv=0.46D-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 -0.000022556 -0.000231349 0.000126993 2 6 0.000027623 0.000189166 0.000145968 3 1 0.000084783 0.000013300 0.000109494 4 1 -0.000154465 0.000080025 0.000079300 5 6 0.000299009 -0.000271067 0.000115251 6 6 0.000253225 0.000713105 0.000057528 7 6 0.000081642 -0.000230262 -0.000068273 8 6 0.000055210 -0.000122706 -0.000434456 9 6 -0.000074324 0.000100167 0.000288119 10 6 0.000080691 0.000143092 0.000072349 11 8 -0.000424170 -0.000429714 0.000174171 12 6 0.000482924 -0.000171523 0.000090024 13 1 0.000250731 -0.000009014 -0.000105565 14 6 0.000032423 0.000374179 -0.000330289 15 1 0.000018983 0.000004010 -0.000461331 16 6 0.000021744 0.000172961 -0.000090135 17 6 -0.000045030 -0.000037314 -0.000127608 18 6 0.000098846 -0.000170232 0.000117040 19 1 0.000027217 -0.000001676 -0.000111866 20 1 -0.000034258 0.000027075 0.000003475 21 1 -0.000008061 -0.000142054 -0.000086507 22 1 0.000017010 -0.000180217 -0.000036534 23 6 0.000090534 0.000166103 -0.000087031 24 1 0.000048156 -0.000054344 0.000014092 25 6 -0.000020806 0.000058627 -0.000061072 26 1 -0.000031502 0.000107423 0.000028215 27 1 0.000061755 -0.000005248 0.000019283 28 1 0.000020305 -0.000066321 -0.000031744 29 1 0.000010595 -0.000070545 0.000023327 30 6 -0.000289320 -0.000213990 -0.000095183 31 6 -0.000225430 -0.000169924 -0.000110874 32 1 -0.000031643 0.000010930 0.000165965 33 1 0.000042091 0.000018056 -0.000048272 34 1 0.000071761 0.000013926 0.000042104 35 1 -0.000153565 0.000086871 0.000158658 36 1 -0.000142017 0.000054375 -0.000045118 37 1 -0.000022103 -0.000007762 0.000044352 38 1 0.000118601 -0.000134404 -0.000043572 39 6 0.000008970 0.000018145 -0.000085239 40 1 0.000254161 0.000033948 0.000147619 41 1 -0.000040113 -0.000052849 -0.000081721 42 1 0.000022979 -0.000098406 -0.000100141 43 16 -0.000454925 0.000192549 0.000110635 44 16 -0.000186265 -0.000238479 0.000128981 45 6 -0.000099776 0.000033633 -0.000082444 46 6 -0.000105558 0.000005887 0.000013014 47 1 0.000069220 0.000080463 -0.000066263 48 1 -0.000020130 0.000019882 0.000085125 49 1 0.000023726 0.000003631 -0.000091018 50 1 0.000027529 -0.000061715 0.000031825 51 1 -0.000013581 0.000266301 0.000437952 52 1 -0.000047597 0.000133478 -0.000030246 53 1 -0.000055251 0.000049804 0.000081643 ------------------------------------------------------------------- Cartesian Forces: Max 0.000713105 RMS 0.000159746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000882403 RMS 0.000198058 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 5 6 7 8 9 DE= -5.38D-05 DEPred=-1.54D-04 R= 3.50D-01 Trust test= 3.50D-01 RLast= 1.44D-01 DXMaxT set to 1.06D-01 ITU= 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00183 0.00232 0.00243 0.00352 0.00362 Eigenvalues --- 0.00454 0.00563 0.00743 0.00781 0.00821 Eigenvalues --- 0.00912 0.01065 0.01452 0.01699 0.01814 Eigenvalues --- 0.01995 0.02360 0.02801 0.02879 0.03081 Eigenvalues --- 0.03565 0.03852 0.03932 0.04105 0.04265 Eigenvalues --- 0.04300 0.04368 0.04642 0.04772 0.04804 Eigenvalues --- 0.04881 0.04945 0.05048 0.05077 0.05095 Eigenvalues --- 0.05132 0.05282 0.05305 0.05379 0.05503 Eigenvalues --- 0.05558 0.05609 0.05626 0.05799 0.05821 Eigenvalues --- 0.05910 0.05977 0.06034 0.06249 0.06359 Eigenvalues --- 0.06648 0.06697 0.07194 0.07734 0.07749 Eigenvalues --- 0.07908 0.08068 0.08135 0.08633 0.08970 Eigenvalues --- 0.09026 0.09067 0.09627 0.09673 0.09858 Eigenvalues --- 0.09937 0.10391 0.10661 0.10883 0.10910 Eigenvalues --- 0.11060 0.11456 0.11883 0.12065 0.12477 Eigenvalues --- 0.14065 0.14809 0.15429 0.15725 0.15765 Eigenvalues --- 0.15925 0.15942 0.15995 0.16000 0.16000 Eigenvalues --- 0.16022 0.16047 0.16335 0.16445 0.17961 Eigenvalues --- 0.19032 0.19730 0.20474 0.20756 0.21405 Eigenvalues --- 0.21984 0.22194 0.22730 0.23237 0.24176 Eigenvalues --- 0.24381 0.24715 0.25168 0.25358 0.25570 Eigenvalues --- 0.25996 0.26175 0.26289 0.26730 0.27355 Eigenvalues --- 0.27623 0.28440 0.28687 0.29182 0.29442 Eigenvalues --- 0.29638 0.29919 0.30207 0.30724 0.32915 Eigenvalues --- 0.33247 0.33706 0.33726 0.33771 0.33822 Eigenvalues --- 0.33828 0.33920 0.33978 0.34003 0.34022 Eigenvalues --- 0.34065 0.34088 0.34099 0.34109 0.34122 Eigenvalues --- 0.34136 0.34150 0.34181 0.34209 0.34213 Eigenvalues --- 0.34287 0.34325 0.34357 0.34413 0.34457 Eigenvalues --- 0.34926 0.35101 0.35632 0.35845 0.37318 Eigenvalues --- 0.49642 0.55858 0.85927 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.17158506D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.47789 0.32009 0.07783 0.08005 0.04414 Iteration 1 RMS(Cart)= 0.01008626 RMS(Int)= 0.00002529 Iteration 2 RMS(Cart)= 0.00004581 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00658 -0.00047 -0.00135 0.00080 -0.00055 3.00603 R2 2.06047 0.00013 0.00023 -0.00015 0.00008 2.06055 R3 2.06882 -0.00001 -0.00003 0.00008 0.00006 2.06888 R4 2.83410 -0.00071 -0.00056 -0.00036 -0.00093 2.83317 R5 3.01695 -0.00003 -0.00052 0.00033 -0.00017 3.01678 R6 2.98467 -0.00034 -0.00169 0.00179 0.00010 2.98478 R7 2.07408 -0.00004 -0.00002 0.00019 0.00017 2.07425 R8 2.97732 -0.00018 -0.00060 0.00106 0.00046 2.97778 R9 2.93388 0.00004 0.00017 0.00050 0.00067 2.93455 R10 2.95736 0.00046 0.00037 0.00002 0.00038 2.95774 R11 2.86258 -0.00039 0.00037 -0.00144 -0.00107 2.86150 R12 2.31312 0.00039 0.00027 0.00033 0.00061 2.31373 R13 2.05079 0.00023 0.00011 -0.00037 -0.00027 2.05052 R14 2.98212 -0.00007 0.00029 -0.00067 -0.00038 2.98174 R15 2.07488 0.00011 -0.00008 0.00036 0.00028 2.07515 R16 2.53173 -0.00017 -0.00052 0.00046 -0.00005 2.53167 R17 2.05046 0.00025 0.00037 -0.00031 0.00006 2.05051 R18 2.06093 0.00045 0.00023 0.00015 0.00038 2.06131 R19 2.06074 0.00000 0.00010 0.00007 0.00017 2.06091 R20 2.06704 -0.00008 -0.00011 0.00006 -0.00005 2.06699 R21 2.88593 -0.00010 0.00007 0.00020 0.00027 2.88619 R22 2.91315 0.00014 0.00065 -0.00031 0.00035 2.91350 R23 2.07301 0.00004 0.00009 0.00003 0.00011 2.07312 R24 2.06487 0.00006 0.00013 0.00013 0.00026 2.06513 R25 2.87856 -0.00012 0.00028 -0.00054 -0.00025 2.87831 R26 2.87737 0.00033 0.00013 0.00144 0.00156 2.87893 R27 2.93428 -0.00003 -0.00019 0.00024 0.00004 2.93433 R28 2.06870 -0.00001 0.00007 -0.00004 0.00003 2.06873 R29 2.99271 -0.00014 0.00038 -0.00092 -0.00053 2.99218 R30 2.96141 -0.00023 -0.00140 0.00063 -0.00077 2.96064 R31 2.06341 0.00004 0.00006 0.00005 0.00011 2.06353 R32 2.06650 0.00003 -0.00001 0.00011 0.00010 2.06660 R33 2.88261 -0.00029 -0.00008 -0.00018 -0.00027 2.88234 R34 2.07534 -0.00010 -0.00021 0.00003 -0.00018 2.07516 R35 2.07019 -0.00003 0.00002 -0.00009 -0.00007 2.07012 R36 2.06604 0.00008 0.00024 -0.00016 0.00008 2.06612 R37 2.07397 -0.00003 0.00010 -0.00010 0.00000 2.07397 R38 2.05909 0.00004 0.00018 -0.00010 0.00008 2.05916 R39 2.07134 -0.00002 -0.00014 0.00008 -0.00006 2.07128 R40 2.93059 0.00009 0.00026 -0.00012 0.00015 2.93074 R41 2.06829 0.00002 -0.00003 0.00016 0.00012 2.06841 R42 2.07084 -0.00005 -0.00003 -0.00009 -0.00012 2.07072 R43 2.06027 0.00007 -0.00008 0.00021 0.00013 2.06040 R44 2.89877 0.00035 0.00098 -0.00041 0.00058 2.89935 R45 2.04979 -0.00020 0.00011 -0.00044 -0.00033 2.04946 R46 2.06920 0.00009 -0.00001 0.00023 0.00022 2.06942 R47 2.07054 0.00000 -0.00022 0.00027 0.00005 2.07059 R48 3.57141 -0.00009 -0.00039 -0.00021 -0.00061 3.57080 R49 3.54789 -0.00034 0.00013 -0.00131 -0.00119 3.54670 R50 3.47184 -0.00003 -0.00079 0.00056 -0.00023 3.47161 R51 3.45434 -0.00009 -0.00047 -0.00020 -0.00067 3.45368 R52 2.87765 0.00002 -0.00008 -0.00035 -0.00043 2.87721 R53 2.06744 -0.00006 -0.00006 -0.00007 -0.00013 2.06731 R54 2.06553 0.00007 0.00012 0.00006 0.00018 2.06572 R55 2.06546 0.00004 0.00009 0.00001 0.00009 2.06556 R56 2.06709 0.00000 -0.00002 0.00003 0.00001 2.06709 A1 1.88656 0.00034 0.00055 0.00133 0.00189 1.88845 A2 1.87373 0.00005 0.00024 0.00077 0.00100 1.87473 A3 1.99901 -0.00042 -0.00131 -0.00063 -0.00192 1.99709 A4 1.84868 -0.00004 0.00048 -0.00039 0.00009 1.84877 A5 1.92135 0.00017 0.00115 -0.00092 0.00023 1.92158 A6 1.92775 -0.00006 -0.00099 -0.00009 -0.00108 1.92668 A7 2.05929 -0.00012 -0.00084 -0.00117 -0.00200 2.05730 A8 1.95149 0.00038 0.00125 0.00115 0.00238 1.95387 A9 1.83594 -0.00034 -0.00094 0.00091 -0.00003 1.83591 A10 2.06066 -0.00029 -0.00069 -0.00131 -0.00197 2.05869 A11 1.74085 0.00028 0.00148 0.00097 0.00244 1.74329 A12 1.75242 0.00010 -0.00022 0.00006 -0.00015 1.75226 A13 2.13823 0.00009 -0.00035 -0.00030 -0.00065 2.13759 A14 1.87073 -0.00036 -0.00009 -0.00033 -0.00042 1.87031 A15 1.92137 0.00009 -0.00041 -0.00054 -0.00095 1.92042 A16 1.86251 0.00003 -0.00132 -0.00002 -0.00134 1.86117 A17 1.81339 -0.00029 0.00035 0.00036 0.00070 1.81409 A18 1.83615 0.00054 0.00230 0.00111 0.00340 1.83955 A19 2.15473 -0.00088 -0.00025 -0.00044 -0.00065 2.15409 A20 2.04315 0.00088 0.00046 0.00155 0.00206 2.04521 A21 2.07678 -0.00002 -0.00048 -0.00088 -0.00129 2.07548 A22 1.88370 -0.00009 -0.00034 -0.00018 -0.00053 1.88317 A23 2.12975 -0.00059 -0.00126 -0.00034 -0.00158 2.12818 A24 1.83385 0.00033 -0.00013 0.00094 0.00082 1.83466 A25 1.88651 0.00044 -0.00045 0.00141 0.00097 1.88747 A26 1.85741 -0.00013 0.00031 -0.00092 -0.00061 1.85680 A27 1.85566 0.00006 0.00212 -0.00110 0.00100 1.85666 A28 2.22472 -0.00071 -0.00225 -0.00002 -0.00225 2.22248 A29 2.01168 -0.00003 -0.00008 0.00005 -0.00004 2.01164 A30 2.03394 0.00075 0.00203 0.00023 0.00226 2.03620 A31 1.96707 -0.00043 -0.00098 -0.00001 -0.00099 1.96608 A32 1.91654 0.00027 0.00076 0.00036 0.00112 1.91767 A33 1.91761 0.00010 0.00031 0.00031 0.00062 1.91823 A34 1.88263 0.00004 -0.00080 0.00065 -0.00015 1.88248 A35 1.88252 0.00010 0.00065 -0.00100 -0.00035 1.88217 A36 1.89575 -0.00007 0.00006 -0.00034 -0.00028 1.89547 A37 1.94809 -0.00011 0.00054 0.00091 0.00148 1.94958 A38 1.89091 0.00011 -0.00087 -0.00002 -0.00090 1.89001 A39 1.95790 -0.00015 -0.00032 -0.00034 -0.00066 1.95724 A40 1.88973 -0.00002 -0.00010 -0.00028 -0.00039 1.88934 A41 1.90449 0.00021 0.00087 0.00009 0.00095 1.90544 A42 1.86984 -0.00004 -0.00016 -0.00042 -0.00058 1.86926 A43 2.23034 -0.00051 -0.00200 -0.00002 -0.00199 2.22835 A44 2.11663 0.00043 0.00250 -0.00119 0.00129 2.11792 A45 1.85401 0.00008 0.00027 0.00002 0.00029 1.85430 A46 1.80394 -0.00011 0.00016 0.00021 0.00035 1.80429 A47 1.92817 0.00003 -0.00014 0.00006 -0.00009 1.92808 A48 2.03293 0.00013 -0.00011 0.00081 0.00072 2.03365 A49 1.98817 0.00002 -0.00037 -0.00016 -0.00052 1.98765 A50 1.76798 0.00008 0.00061 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0.01599 0.00153 -0.99160 D156 1.11237 0.00006 -0.01478 0.01724 0.00245 1.11482 D157 -3.11376 0.00000 -0.01394 0.01589 0.00195 -3.11181 D158 -3.13529 -0.00002 -0.01446 0.01678 0.00232 -3.13297 D159 -1.02978 0.00004 -0.01480 0.01803 0.00324 -1.02655 D160 1.02728 -0.00002 -0.01395 0.01668 0.00273 1.03001 D161 -2.07595 0.00007 0.00495 -0.01045 -0.00548 -2.08144 D162 2.00732 -0.00010 0.00513 -0.01106 -0.00594 2.00138 D163 -0.01740 -0.00010 0.00381 -0.00793 -0.00412 -0.02151 D164 2.60162 -0.00038 -0.00386 0.00788 0.00401 2.60564 D165 -1.58030 -0.00008 -0.00548 0.00926 0.00380 -1.57650 D166 0.42753 0.00013 -0.00296 0.00695 0.00399 0.43152 D167 -0.51282 0.00002 -0.00346 0.00627 0.00282 -0.51000 D168 -2.61618 0.00009 -0.00294 0.00618 0.00323 -2.61295 D169 1.60317 0.00009 -0.00302 0.00646 0.00344 1.60660 D170 -0.80243 -0.00008 0.00104 -0.00340 -0.00235 -0.80478 D171 1.31517 0.00002 0.00087 -0.00320 -0.00233 1.31283 D172 -2.89452 0.00000 0.00083 -0.00313 -0.00230 -2.89682 D173 0.86855 0.00007 0.00167 -0.00219 -0.00052 0.86803 D174 -1.24157 0.00004 0.00222 -0.00225 -0.00003 -1.24160 D175 2.91237 0.00005 0.00223 -0.00218 0.00005 2.91242 D176 2.91981 0.00006 0.00165 -0.00168 -0.00002 2.91979 D177 0.80969 0.00004 0.00220 -0.00173 0.00047 0.81016 D178 -1.31955 0.00004 0.00221 -0.00166 0.00055 -1.31901 D179 -1.23561 0.00002 0.00136 -0.00203 -0.00066 -1.23628 D180 2.93745 0.00000 0.00191 -0.00208 -0.00017 2.93728 D181 0.80821 0.00000 0.00192 -0.00202 -0.00010 0.80811 Item Value Threshold Converged? Maximum Force 0.000882 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.042952 0.001800 NO RMS Displacement 0.010094 0.001200 NO Predicted change in Energy=-4.769735D-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 0.226586 -0.324934 1.779492 2 6 0 0.944445 0.801921 0.916197 3 1 0 0.635297 -1.291901 1.484712 4 1 0 0.524677 -0.178172 2.822657 5 6 0 0.030910 1.934762 0.259962 6 6 0 -1.227436 1.598554 -0.626935 7 6 0 -1.399466 0.289536 -1.368423 8 6 0 -1.267851 -0.339317 1.660342 9 6 0 -0.469051 2.845741 1.413931 10 6 0 2.826895 1.313496 -0.779407 11 8 0 -2.025619 2.504172 -0.831510 12 6 0 -2.014614 -1.151380 0.900272 13 1 0 -0.528909 -0.325577 -1.165485 14 6 0 -2.686161 -0.606607 -1.192322 15 1 0 -1.777288 0.499829 2.122637 16 6 0 -2.141531 -2.052166 -1.349991 17 6 0 1.823476 2.111864 -1.609121 18 6 0 0.899894 2.861412 -0.654337 19 1 0 1.256784 1.450223 -2.277684 20 1 0 2.354753 2.823034 -2.251008 21 1 0 0.225696 3.537683 -1.186798 22 1 0 1.522197 3.490253 -0.004874 23 6 0 -1.547470 -2.340356 0.070780 24 1 0 -3.445589 -0.335847 -1.932850 25 6 0 -4.461053 -1.708055 0.309560 26 1 0 -2.931384 -2.758285 -1.614436 27 1 0 -1.380769 -2.117223 -2.132913 28 1 0 -0.462272 -2.436249 0.048136 29 1 0 -1.946593 -3.273557 0.484562 30 6 0 -3.310755 -0.668961 0.261338 31 6 0 -3.912393 0.635493 0.800236 32 1 0 -4.909693 -1.706015 1.307945 33 1 0 -5.244709 -1.440727 -0.408178 34 1 0 -4.151746 -2.732034 0.098394 35 1 0 -3.225765 1.474670 0.823138 36 1 0 -4.765725 0.930292 0.180448 37 1 0 -4.283420 0.476941 1.818950 38 1 0 -1.350107 0.554711 -2.432905 39 6 0 2.133215 0.218464 0.055296 40 1 0 1.503499 1.407302 1.641318 41 1 0 3.330292 2.003297 -0.090725 42 1 0 3.601854 0.855560 -1.399076 43 16 0 1.703976 -1.196451 -1.121269 44 16 0 3.375906 -0.476476 1.278111 45 6 0 2.799740 -2.493218 -0.419391 46 6 0 4.010563 -1.808667 0.199862 47 1 0 3.086148 -3.151980 -1.244489 48 1 0 2.254289 -3.074918 0.328299 49 1 0 4.671160 -1.398988 -0.568593 50 1 0 4.581649 -2.495606 0.831133 51 1 0 -1.111747 2.316383 2.118607 52 1 0 -1.037597 3.682299 1.006121 53 1 0 0.384201 3.242569 1.971514 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3712499 0.2007869 0.1651100 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 2575.0630942748 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 = 2574.9806324004 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 0.000160 0.000548 -0.000037 Ang= 0.07 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= 26036748. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2916. Iteration 1 A*A^-1 deviation from orthogonality is 2.08D-15 for 2825 2332. Iteration 1 A^-1*A deviation from unit magnitude is 6.55D-15 for 2916. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2319 967. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85977596 A.U. after 9 cycles NFock= 9 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000122772 -0.000108287 -0.000098989 2 6 0.000075955 -0.000076469 0.000154707 3 1 0.000124773 -0.000060409 -0.000002509 4 1 -0.000015402 0.000009448 -0.000036777 5 6 -0.000036565 -0.000074411 -0.000120952 6 6 -0.000120305 0.000232577 0.000111758 7 6 -0.000029184 -0.000152560 0.000054797 8 6 -0.000137492 -0.000017674 0.000127629 9 6 -0.000008292 -0.000011677 0.000005612 10 6 -0.000090821 0.000004358 -0.000158713 11 8 0.000161401 -0.000001920 -0.000143443 12 6 0.000120154 0.000022495 -0.000088515 13 1 0.000050210 -0.000024026 0.000099862 14 6 0.000067506 0.000137441 0.000014336 15 1 -0.000016296 0.000005339 0.000031521 16 6 0.000136280 -0.000176363 -0.000069005 17 6 0.000066171 -0.000040132 0.000011939 18 6 -0.000058515 0.000127776 0.000070871 19 1 0.000035996 0.000000080 0.000007609 20 1 0.000005564 0.000003897 -0.000008448 21 1 -0.000053931 -0.000005393 0.000028576 22 1 -0.000026611 0.000043595 -0.000002243 23 6 -0.000092511 0.000167585 0.000071405 24 1 0.000013669 -0.000023921 0.000006850 25 6 -0.000001102 0.000083228 0.000073032 26 1 -0.000001917 -0.000042169 -0.000064900 27 1 0.000034538 -0.000006549 -0.000014099 28 1 -0.000022747 -0.000021852 -0.000019977 29 1 0.000041147 -0.000025211 0.000018923 30 6 -0.000119488 -0.000072330 -0.000072195 31 6 0.000065301 0.000041594 -0.000092630 32 1 -0.000006270 -0.000031587 0.000032498 33 1 0.000001540 -0.000001472 -0.000008590 34 1 -0.000023157 0.000072467 0.000007352 35 1 0.000024681 -0.000006297 -0.000058806 36 1 -0.000004037 0.000006027 -0.000004168 37 1 -0.000009677 -0.000007999 0.000023070 38 1 0.000029214 -0.000018912 -0.000008692 39 6 0.000135904 -0.000036984 -0.000073700 40 1 0.000024400 -0.000031165 0.000053323 41 1 -0.000052464 -0.000031285 -0.000035066 42 1 -0.000023352 -0.000008468 -0.000020296 43 16 -0.000189973 0.000086930 0.000195707 44 16 -0.000192989 0.000185248 0.000037205 45 6 -0.000011896 -0.000030719 0.000013841 46 6 -0.000053738 0.000022031 0.000009147 47 1 0.000023181 0.000010005 -0.000010328 48 1 0.000008743 -0.000018883 -0.000006178 49 1 0.000020978 0.000016293 -0.000028160 50 1 0.000006189 -0.000022182 -0.000017511 51 1 -0.000012559 -0.000046754 -0.000022287 52 1 0.000000010 -0.000017881 0.000028109 53 1 0.000015013 -0.000026475 -0.000002502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232577 RMS 0.000071641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379214 RMS 0.000058699 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 5 6 7 8 9 10 DE= -4.25D-05 DEPred=-4.77D-05 R= 8.91D-01 TightC=F SS= 1.41D+00 RLast= 6.01D-02 DXNew= 1.7838D-01 1.8039D-01 Trust test= 8.91D-01 RLast= 6.01D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00171 0.00232 0.00245 0.00340 0.00378 Eigenvalues --- 0.00465 0.00569 0.00758 0.00786 0.00833 Eigenvalues --- 0.00914 0.01115 0.01442 0.01704 0.01846 Eigenvalues --- 0.02031 0.02351 0.02804 0.02923 0.03095 Eigenvalues --- 0.03571 0.03861 0.03939 0.04164 0.04266 Eigenvalues --- 0.04296 0.04380 0.04648 0.04747 0.04802 Eigenvalues --- 0.04874 0.04945 0.05043 0.05071 0.05096 Eigenvalues --- 0.05132 0.05293 0.05306 0.05441 0.05507 Eigenvalues --- 0.05558 0.05601 0.05621 0.05795 0.05821 Eigenvalues --- 0.05915 0.06003 0.06066 0.06256 0.06361 Eigenvalues --- 0.06649 0.06729 0.07254 0.07742 0.07816 Eigenvalues --- 0.07974 0.08060 0.08116 0.08676 0.08978 Eigenvalues --- 0.09009 0.09068 0.09548 0.09739 0.09900 Eigenvalues --- 0.09960 0.10378 0.10692 0.10884 0.10907 Eigenvalues --- 0.11064 0.11521 0.11876 0.12065 0.12686 Eigenvalues --- 0.13986 0.14822 0.15405 0.15753 0.15788 Eigenvalues --- 0.15912 0.15948 0.15962 0.15999 0.16000 Eigenvalues --- 0.16017 0.16049 0.16338 0.16562 0.17949 Eigenvalues --- 0.18895 0.19839 0.20488 0.20700 0.21392 Eigenvalues --- 0.22044 0.22200 0.22723 0.23537 0.24228 Eigenvalues --- 0.24415 0.24767 0.25085 0.25354 0.25609 Eigenvalues --- 0.26135 0.26253 0.26599 0.26911 0.27423 Eigenvalues --- 0.27966 0.28614 0.28661 0.29276 0.29461 Eigenvalues --- 0.29785 0.30164 0.30458 0.31438 0.33009 Eigenvalues --- 0.33192 0.33710 0.33733 0.33773 0.33820 Eigenvalues --- 0.33829 0.33945 0.33976 0.34010 0.34023 Eigenvalues --- 0.34067 0.34087 0.34099 0.34112 0.34120 Eigenvalues --- 0.34135 0.34168 0.34191 0.34210 0.34213 Eigenvalues --- 0.34286 0.34325 0.34358 0.34451 0.34568 Eigenvalues --- 0.34913 0.35162 0.35691 0.35916 0.36996 Eigenvalues --- 0.49626 0.55681 0.86044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.08091442D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.63406 0.16492 0.15410 0.02212 0.02481 Iteration 1 RMS(Cart)= 0.00258187 RMS(Int)= 0.00000464 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000275 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00603 -0.00018 -0.00049 0.00014 -0.00036 3.00568 R2 2.06055 0.00010 0.00009 0.00008 0.00017 2.06073 R3 2.06888 0.00002 -0.00002 0.00004 0.00003 2.06890 R4 2.83317 0.00008 0.00007 0.00006 0.00013 2.83330 R5 3.01678 -0.00008 -0.00031 0.00029 -0.00001 3.01676 R6 2.98478 -0.00038 -0.00085 -0.00024 -0.00109 2.98369 R7 2.07425 -0.00005 -0.00006 -0.00007 -0.00013 2.07412 R8 2.97778 -0.00020 -0.00055 0.00016 -0.00039 2.97739 R9 2.93455 -0.00008 -0.00027 0.00011 -0.00016 2.93439 R10 2.95774 -0.00018 -0.00005 -0.00019 -0.00024 2.95750 R11 2.86150 0.00008 0.00052 -0.00056 -0.00003 2.86147 R12 2.31373 -0.00010 -0.00011 0.00000 -0.00011 2.31362 R13 2.05052 0.00006 0.00017 -0.00009 0.00008 2.05060 R14 2.98174 -0.00013 0.00019 -0.00076 -0.00057 2.98117 R15 2.07515 0.00001 -0.00014 0.00020 0.00007 2.07522 R16 2.53167 -0.00016 -0.00014 -0.00005 -0.00020 2.53148 R17 2.05051 0.00000 0.00014 -0.00018 -0.00003 2.05048 R18 2.06131 -0.00005 -0.00002 -0.00003 -0.00005 2.06127 R19 2.06091 -0.00001 -0.00002 -0.00001 -0.00003 2.06089 R20 2.06699 0.00001 -0.00001 0.00001 -0.00001 2.06699 R21 2.88619 -0.00007 -0.00002 -0.00011 -0.00013 2.88606 R22 2.91350 0.00017 0.00019 0.00007 0.00025 2.91375 R23 2.07312 0.00001 0.00000 0.00001 0.00001 2.07313 R24 2.06513 -0.00001 -0.00006 0.00004 -0.00002 2.06511 R25 2.87831 0.00000 0.00016 -0.00035 -0.00019 2.87813 R26 2.87893 0.00000 -0.00058 0.00088 0.00029 2.87923 R27 2.93433 0.00001 -0.00011 0.00019 0.00008 2.93441 R28 2.06873 0.00000 0.00000 0.00001 0.00002 2.06875 R29 2.99218 0.00008 0.00028 -0.00003 0.00025 2.99243 R30 2.96064 0.00007 -0.00021 0.00030 0.00009 2.96073 R31 2.06353 -0.00006 0.00000 -0.00011 -0.00011 2.06341 R32 2.06660 0.00002 -0.00005 0.00010 0.00005 2.06665 R33 2.88234 0.00006 0.00013 0.00011 0.00024 2.88258 R34 2.07516 0.00000 -0.00001 0.00002 0.00001 2.07517 R35 2.07012 0.00000 0.00004 -0.00006 -0.00001 2.07011 R36 2.06612 0.00004 0.00007 -0.00002 0.00005 2.06617 R37 2.07397 0.00001 0.00003 -0.00002 0.00001 2.07398 R38 2.05916 -0.00001 0.00006 -0.00004 0.00002 2.05918 R39 2.07128 0.00001 -0.00003 0.00005 0.00002 2.07130 R40 2.93074 0.00013 0.00004 0.00028 0.00032 2.93106 R41 2.06841 -0.00003 -0.00006 0.00000 -0.00006 2.06835 R42 2.07072 0.00000 0.00005 -0.00007 -0.00002 2.07070 R43 2.06040 -0.00002 -0.00005 0.00003 -0.00002 2.06038 R44 2.89935 0.00006 0.00010 0.00007 0.00016 2.89951 R45 2.04946 0.00007 0.00018 -0.00013 0.00005 2.04951 R46 2.06942 0.00000 -0.00008 0.00010 0.00002 2.06943 R47 2.07059 -0.00001 -0.00009 0.00009 0.00000 2.07059 R48 3.57080 0.00010 0.00008 0.00036 0.00044 3.57124 R49 3.54670 -0.00009 0.00045 -0.00104 -0.00059 3.54611 R50 3.47161 0.00000 -0.00020 0.00048 0.00027 3.47189 R51 3.45368 0.00001 0.00007 -0.00011 -0.00004 3.45364 R52 2.87721 0.00003 0.00013 0.00004 0.00017 2.87738 R53 2.06731 0.00000 0.00004 -0.00006 -0.00002 2.06730 R54 2.06572 -0.00002 -0.00005 0.00004 -0.00001 2.06571 R55 2.06556 0.00000 -0.00001 0.00002 0.00001 2.06557 R56 2.06709 -0.00001 -0.00001 0.00000 -0.00001 2.06708 A1 1.88845 -0.00004 -0.00048 0.00036 -0.00012 1.88832 A2 1.87473 -0.00001 -0.00034 0.00024 -0.00011 1.87462 A3 1.99709 -0.00006 0.00009 -0.00045 -0.00035 1.99674 A4 1.84877 0.00000 0.00018 -0.00009 0.00009 1.84887 A5 1.92158 0.00009 0.00043 0.00010 0.00053 1.92210 A6 1.92668 0.00001 0.00010 -0.00012 -0.00002 1.92666 A7 2.05730 0.00010 0.00057 -0.00010 0.00047 2.05777 A8 1.95387 -0.00015 -0.00050 0.00005 -0.00046 1.95341 A9 1.83591 -0.00001 -0.00046 0.00043 -0.00003 1.83589 A10 2.05869 0.00005 0.00043 -0.00027 0.00017 2.05887 A11 1.74329 -0.00001 -0.00042 0.00067 0.00025 1.74354 A12 1.75226 0.00000 0.00015 -0.00068 -0.00052 1.75174 A13 2.13759 -0.00004 0.00005 -0.00001 0.00004 2.13763 A14 1.87031 0.00006 0.00002 0.00016 0.00017 1.87048 A15 1.92042 0.00004 0.00025 0.00006 0.00031 1.92073 A16 1.86117 0.00000 0.00002 -0.00030 -0.00028 1.86089 A17 1.81409 -0.00001 -0.00017 0.00006 -0.00011 1.81398 A18 1.83955 -0.00006 -0.00021 0.00002 -0.00020 1.83935 A19 2.15409 0.00010 0.00002 -0.00008 -0.00005 2.15404 A20 2.04521 -0.00025 -0.00063 -0.00008 -0.00070 2.04451 A21 2.07548 0.00014 0.00049 -0.00041 0.00010 2.07558 A22 1.88317 0.00014 0.00010 0.00026 0.00036 1.88353 A23 2.12818 -0.00015 0.00011 -0.00072 -0.00060 2.12757 A24 1.83466 0.00001 -0.00027 0.00072 0.00046 1.83512 A25 1.88747 -0.00003 -0.00053 -0.00004 -0.00058 1.88690 A26 1.85680 -0.00003 0.00029 -0.00038 -0.00009 1.85672 A27 1.85666 0.00007 0.00036 0.00019 0.00054 1.85720 A28 2.22248 0.00010 -0.00002 0.00004 0.00003 2.22250 A29 2.01164 -0.00002 0.00000 -0.00001 -0.00001 2.01164 A30 2.03620 -0.00008 -0.00011 0.00000 -0.00011 2.03608 A31 1.96608 0.00002 -0.00002 0.00005 0.00004 1.96611 A32 1.91767 -0.00004 -0.00016 -0.00004 -0.00020 1.91746 A33 1.91823 -0.00003 -0.00009 -0.00003 -0.00012 1.91812 A34 1.88248 0.00000 -0.00020 0.00023 0.00003 1.88251 A35 1.88217 0.00002 0.00033 -0.00018 0.00015 1.88232 A36 1.89547 0.00003 0.00015 -0.00003 0.00012 1.89559 A37 1.94958 -0.00004 -0.00041 0.00006 -0.00033 1.94924 A38 1.89001 -0.00002 0.00000 -0.00023 -0.00023 1.88978 A39 1.95724 -0.00001 0.00011 -0.00012 -0.00001 1.95723 A40 1.88934 0.00004 0.00014 0.00017 0.00031 1.88964 A41 1.90544 0.00004 0.00004 0.00012 0.00016 1.90559 A42 1.86926 0.00000 0.00013 0.00000 0.00013 1.86939 A43 2.22835 0.00006 0.00009 -0.00028 -0.00019 2.22816 A44 2.11792 -0.00012 0.00025 -0.00078 -0.00054 2.11738 A45 1.85430 0.00005 -0.00002 0.00053 0.00051 1.85481 A46 1.80429 -0.00007 -0.00010 -0.00047 -0.00057 1.80372 A47 1.92808 -0.00003 0.00002 -0.00029 -0.00028 1.92780 A48 2.03365 0.00000 -0.00036 0.00000 -0.00035 2.03330 A49 1.98765 0.00002 0.00008 -0.00018 -0.00010 1.98755 A50 1.76697 0.00007 0.00059 0.00077 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0.00003 -0.00468 0.00396 -0.00072 1.11410 D157 -3.11181 0.00002 -0.00422 0.00329 -0.00094 -3.11275 D158 -3.13297 -0.00003 -0.00451 0.00294 -0.00156 -3.13453 D159 -1.02655 -0.00003 -0.00496 0.00362 -0.00134 -1.02789 D160 1.03001 -0.00003 -0.00450 0.00295 -0.00156 1.02845 D161 -2.08144 0.00010 0.00397 -0.00762 -0.00365 -2.08508 D162 2.00138 0.00010 0.00437 -0.00815 -0.00379 1.99760 D163 -0.02151 -0.00014 0.00290 -0.00841 -0.00552 -0.02703 D164 2.60564 -0.00005 -0.00318 0.00647 0.00329 2.60893 D165 -1.57650 -0.00010 -0.00370 0.00655 0.00285 -1.57365 D166 0.43152 0.00013 -0.00258 0.00744 0.00486 0.43637 D167 -0.51000 0.00011 -0.00224 0.00659 0.00435 -0.50565 D168 -2.61295 0.00006 -0.00224 0.00642 0.00419 -2.60876 D169 1.60660 0.00006 -0.00231 0.00661 0.00430 1.61090 D170 -0.80478 -0.00006 0.00133 -0.00376 -0.00243 -0.80721 D171 1.31283 0.00000 0.00132 -0.00364 -0.00232 1.31051 D172 -2.89682 -0.00004 0.00127 -0.00386 -0.00259 -2.89941 D173 0.86803 0.00000 0.00073 -0.00192 -0.00119 0.86685 D174 -1.24160 -0.00002 0.00068 -0.00175 -0.00107 -1.24266 D175 2.91242 -0.00001 0.00065 -0.00158 -0.00093 2.91149 D176 2.91979 0.00003 0.00051 -0.00126 -0.00075 2.91904 D177 0.81016 0.00001 0.00046 -0.00108 -0.00063 0.80953 D178 -1.31901 0.00002 0.00042 -0.00091 -0.00049 -1.31950 D179 -1.23628 0.00001 0.00069 -0.00182 -0.00113 -1.23741 D180 2.93728 0.00000 0.00064 -0.00165 -0.00101 2.93627 D181 0.80811 0.00000 0.00060 -0.00148 -0.00087 0.80724 Item Value Threshold Converged? Maximum Force 0.000379 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.014840 0.001800 NO RMS Displacement 0.002582 0.001200 NO Predicted change in Energy=-5.934557D-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 0.227064 -0.326280 1.779010 2 6 0 0.943696 0.801355 0.916062 3 1 0 0.636465 -1.292839 1.483509 4 1 0 0.525536 -0.179697 2.822108 5 6 0 0.029662 1.933884 0.260001 6 6 0 -1.228826 1.597358 -0.626209 7 6 0 -1.399773 0.289118 -1.369284 8 6 0 -1.267488 -0.340970 1.660465 9 6 0 -0.470356 2.844900 1.413802 10 6 0 2.826471 1.314996 -0.777598 11 8 0 -2.024836 2.504262 -0.833187 12 6 0 -2.014350 -1.152907 0.900542 13 1 0 -0.528820 -0.325823 -1.167315 14 6 0 -2.685247 -0.608146 -1.192687 15 1 0 -1.776871 0.498244 2.122656 16 6 0 -2.138336 -2.052889 -1.350353 17 6 0 1.823183 2.112214 -1.608444 18 6 0 0.897662 2.860894 -0.654653 19 1 0 1.258126 1.449711 -2.277544 20 1 0 2.354363 2.823897 -2.249831 21 1 0 0.222545 3.535628 -1.187956 22 1 0 1.518469 3.491260 -0.005231 23 6 0 -1.547227 -2.342079 0.071499 24 1 0 -3.444741 -0.338511 -1.933569 25 6 0 -4.462076 -1.706559 0.310286 26 1 0 -2.926828 -2.759435 -1.617461 27 1 0 -1.375626 -2.116344 -2.131548 28 1 0 -0.462026 -2.438429 0.050468 29 1 0 -1.947347 -3.275363 0.484153 30 6 0 -3.309972 -0.669259 0.261113 31 6 0 -3.909145 0.636473 0.799909 32 1 0 -4.913507 -1.700103 1.307359 33 1 0 -5.243410 -1.440690 -0.410502 34 1 0 -4.153942 -2.731878 0.104022 35 1 0 -3.220724 1.474190 0.823623 36 1 0 -4.761496 0.933380 0.179761 37 1 0 -4.281258 0.478250 1.818278 38 1 0 -1.350985 0.555199 -2.433602 39 6 0 2.132585 0.218859 0.055730 40 1 0 1.502689 1.406642 1.641204 41 1 0 3.327886 2.005478 -0.088144 42 1 0 3.602862 0.858234 -1.396323 43 16 0 1.702962 -1.196346 -1.120720 44 16 0 3.372893 -0.476858 1.280039 45 6 0 2.803893 -2.491181 -0.422999 46 6 0 4.012231 -1.804336 0.198779 47 1 0 3.092961 -3.146317 -1.250040 48 1 0 2.260581 -3.077369 0.322735 49 1 0 4.672038 -1.390464 -0.568114 50 1 0 4.585250 -2.491115 0.828459 51 1 0 -1.112525 2.315465 2.118860 52 1 0 -1.039509 3.680905 1.005740 53 1 0 0.382959 3.242388 1.970812 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3712902 0.2008502 0.1651778 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 2575.2973830784 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 = 2575.2149076188 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 -0.000063 0.000058 -0.000142 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= 26054427. Iteration 1 A*A^-1 deviation from unit magnitude is 8.10D-15 for 2938. Iteration 1 A*A^-1 deviation from orthogonality is 5.68D-15 for 2914 643. Iteration 1 A^-1*A deviation from unit magnitude is 8.10D-15 for 2938. Iteration 1 A^-1*A deviation from orthogonality is 2.00D-15 for 2022 1911. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85977954 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 0.000022460 0.000016780 -0.000051811 2 6 -0.000038877 -0.000034246 0.000086050 3 1 0.000020395 -0.000019308 -0.000017941 4 1 -0.000010804 0.000010545 -0.000017121 5 6 -0.000020570 0.000140715 -0.000004739 6 6 0.000187784 -0.000490170 -0.000168560 7 6 -0.000039751 0.000038428 0.000033282 8 6 -0.000013583 -0.000008883 0.000014245 9 6 0.000017783 0.000015642 -0.000028486 10 6 -0.000028598 0.000020933 -0.000010500 11 8 -0.000073761 0.000155578 0.000009935 12 6 0.000016037 -0.000074897 0.000008453 13 1 0.000028413 0.000019183 0.000003509 14 6 0.000082435 0.000087864 -0.000035990 15 1 0.000011909 0.000007244 0.000007068 16 6 -0.000078710 0.000095985 0.000106250 17 6 0.000008035 -0.000012726 0.000037891 18 6 -0.000015640 0.000013788 0.000031327 19 1 0.000009943 0.000010477 -0.000005630 20 1 -0.000003329 0.000007014 -0.000016334 21 1 0.000001618 -0.000002777 0.000004643 22 1 -0.000004930 0.000018540 -0.000001602 23 6 -0.000030934 0.000036987 -0.000010880 24 1 0.000005780 0.000004289 0.000022985 25 6 0.000031308 -0.000073857 0.000006978 26 1 -0.000033607 0.000053335 0.000054366 27 1 -0.000016741 0.000017109 0.000001385 28 1 -0.000001805 0.000000437 -0.000000169 29 1 -0.000004621 -0.000021245 -0.000001735 30 6 -0.000024667 -0.000014089 0.000035786 31 6 -0.000001011 0.000022073 -0.000015285 32 1 0.000022814 -0.000017011 0.000023655 33 1 -0.000012642 0.000000624 -0.000001804 34 1 0.000075936 -0.000051760 0.000021750 35 1 -0.000031656 0.000033883 0.000019500 36 1 0.000002380 -0.000004280 0.000002958 37 1 0.000003398 -0.000012947 0.000003611 38 1 -0.000004663 0.000050116 -0.000041654 39 6 0.000141065 -0.000010127 -0.000077396 40 1 -0.000038471 0.000017119 -0.000009742 41 1 0.000003369 0.000011319 0.000001857 42 1 -0.000013315 -0.000027922 -0.000003037 43 16 -0.000115363 0.000007338 0.000048769 44 16 -0.000056463 0.000017340 -0.000000405 45 6 0.000018412 -0.000030534 -0.000006848 46 6 -0.000031516 0.000024915 0.000005559 47 1 0.000024773 0.000002690 -0.000011416 48 1 -0.000003096 -0.000020267 -0.000019637 49 1 0.000019339 0.000016462 -0.000012293 50 1 0.000002065 -0.000022695 -0.000005632 51 1 -0.000005308 -0.000016269 -0.000018457 52 1 -0.000003061 -0.000008451 0.000007441 53 1 0.000000038 -0.000000290 -0.000004146 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490170 RMS 0.000057355 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000176836 RMS 0.000034459 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 6 7 8 9 10 11 DE= -3.58D-06 DEPred=-5.93D-06 R= 6.03D-01 TightC=F SS= 1.41D+00 RLast= 2.81D-02 DXNew= 3.0000D-01 8.4448D-02 Trust test= 6.03D-01 RLast= 2.81D-02 DXMaxT set to 1.78D-01 ITU= 1 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00161 0.00232 0.00241 0.00285 0.00417 Eigenvalues --- 0.00465 0.00574 0.00769 0.00803 0.00843 Eigenvalues --- 0.00915 0.01392 0.01562 0.01709 0.01852 Eigenvalues --- 0.02165 0.02358 0.02852 0.02925 0.03082 Eigenvalues --- 0.03572 0.03862 0.03939 0.04219 0.04268 Eigenvalues --- 0.04303 0.04376 0.04601 0.04674 0.04811 Eigenvalues --- 0.04876 0.04942 0.05065 0.05081 0.05097 Eigenvalues --- 0.05172 0.05301 0.05331 0.05450 0.05555 Eigenvalues --- 0.05596 0.05607 0.05645 0.05821 0.05878 Eigenvalues --- 0.05949 0.06023 0.06200 0.06266 0.06364 Eigenvalues --- 0.06651 0.06724 0.07240 0.07741 0.07860 Eigenvalues --- 0.07900 0.08068 0.08140 0.08677 0.08975 Eigenvalues --- 0.08991 0.09103 0.09697 0.09769 0.09862 Eigenvalues --- 0.09961 0.10378 0.10752 0.10899 0.10919 Eigenvalues --- 0.11068 0.11548 0.11951 0.12308 0.12661 Eigenvalues --- 0.13940 0.14745 0.15650 0.15750 0.15770 Eigenvalues --- 0.15853 0.15942 0.15961 0.15998 0.16006 Eigenvalues --- 0.16048 0.16115 0.16426 0.16746 0.17966 Eigenvalues --- 0.19140 0.20009 0.20509 0.20659 0.21450 Eigenvalues --- 0.21965 0.22184 0.23076 0.23568 0.24224 Eigenvalues --- 0.24367 0.24702 0.24982 0.25356 0.25597 Eigenvalues --- 0.26134 0.26209 0.26586 0.27191 0.27643 Eigenvalues --- 0.27948 0.28585 0.28791 0.29180 0.29479 Eigenvalues --- 0.29790 0.30176 0.30509 0.31228 0.33063 Eigenvalues --- 0.33364 0.33708 0.33734 0.33777 0.33828 Eigenvalues --- 0.33846 0.33944 0.33976 0.34009 0.34017 Eigenvalues --- 0.34067 0.34089 0.34099 0.34112 0.34118 Eigenvalues --- 0.34136 0.34181 0.34204 0.34213 0.34275 Eigenvalues --- 0.34286 0.34325 0.34359 0.34483 0.34609 Eigenvalues --- 0.34952 0.35170 0.35711 0.35957 0.37424 Eigenvalues --- 0.49654 0.55727 0.86056 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.32470543D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.55651 0.30997 0.04685 0.08174 0.00493 Iteration 1 RMS(Cart)= 0.00331635 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000928 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00568 0.00001 -0.00008 -0.00017 -0.00025 3.00542 R2 2.06073 0.00001 -0.00004 0.00015 0.00012 2.06084 R3 2.06890 0.00001 -0.00001 0.00007 0.00005 2.06896 R4 2.83330 0.00005 0.00001 0.00004 0.00004 2.83335 R5 3.01676 -0.00003 -0.00020 0.00014 -0.00006 3.01670 R6 2.98369 0.00001 0.00011 -0.00071 -0.00060 2.98309 R7 2.07412 0.00001 0.00003 -0.00007 -0.00004 2.07408 R8 2.97739 0.00000 -0.00012 0.00004 -0.00008 2.97731 R9 2.93439 0.00001 -0.00006 0.00009 0.00003 2.93442 R10 2.95750 -0.00005 0.00007 -0.00027 -0.00020 2.95730 R11 2.86147 0.00006 0.00022 -0.00022 0.00000 2.86147 R12 2.31362 0.00004 0.00000 0.00003 0.00003 2.31365 R13 2.05060 0.00003 0.00007 -0.00001 0.00006 2.05065 R14 2.98117 0.00016 0.00032 -0.00028 0.00004 2.98121 R15 2.07522 -0.00005 -0.00008 0.00008 0.00000 2.07522 R16 2.53148 0.00004 0.00007 -0.00015 -0.00009 2.53139 R17 2.05048 -0.00001 0.00008 -0.00015 -0.00007 2.05041 R18 2.06127 -0.00002 0.00003 -0.00010 -0.00007 2.06120 R19 2.06089 0.00000 0.00000 0.00001 0.00001 2.06089 R20 2.06699 0.00001 0.00000 0.00001 0.00001 2.06700 R21 2.88606 -0.00004 0.00007 -0.00020 -0.00014 2.88592 R22 2.91375 -0.00001 -0.00004 0.00010 0.00006 2.91381 R23 2.07313 0.00000 -0.00001 0.00002 0.00002 2.07315 R24 2.06511 0.00001 -0.00002 0.00005 0.00003 2.06514 R25 2.87813 -0.00007 0.00011 -0.00035 -0.00024 2.87789 R26 2.87923 -0.00002 -0.00038 0.00061 0.00024 2.87947 R27 2.93441 -0.00001 -0.00008 0.00014 0.00006 2.93447 R28 2.06875 0.00000 -0.00001 0.00001 0.00001 2.06875 R29 2.99243 -0.00009 -0.00003 -0.00022 -0.00025 2.99218 R30 2.96073 -0.00008 -0.00011 0.00015 0.00005 2.96077 R31 2.06341 0.00006 0.00006 -0.00001 0.00004 2.06346 R32 2.06665 -0.00003 -0.00004 0.00005 0.00001 2.06666 R33 2.88258 -0.00001 -0.00002 0.00014 0.00012 2.88270 R34 2.07517 -0.00001 -0.00001 -0.00001 -0.00002 2.07515 R35 2.07011 0.00000 0.00003 -0.00004 -0.00001 2.07010 R36 2.06617 0.00000 0.00001 0.00001 0.00002 2.06619 R37 2.07398 0.00001 0.00000 0.00001 0.00001 2.07399 R38 2.05918 0.00000 0.00000 0.00001 0.00001 2.05919 R39 2.07130 -0.00001 -0.00001 0.00000 -0.00001 2.07129 R40 2.93106 -0.00004 -0.00014 0.00025 0.00012 2.93117 R41 2.06835 -0.00002 0.00000 -0.00005 -0.00005 2.06830 R42 2.07070 0.00001 0.00003 -0.00004 0.00000 2.07069 R43 2.06038 0.00007 0.00000 0.00011 0.00012 2.06050 R44 2.89951 0.00004 -0.00006 0.00022 0.00017 2.89968 R45 2.04951 -0.00003 0.00004 -0.00010 -0.00006 2.04945 R46 2.06943 0.00000 -0.00004 0.00008 0.00004 2.06947 R47 2.07059 -0.00001 -0.00002 0.00003 0.00000 2.07059 R48 3.57124 0.00003 -0.00019 0.00044 0.00025 3.57149 R49 3.54611 -0.00004 0.00044 -0.00121 -0.00077 3.54533 R50 3.47189 0.00002 -0.00021 0.00053 0.00032 3.47220 R51 3.45364 0.00000 0.00005 -0.00017 -0.00013 3.45351 R52 2.87738 0.00000 -0.00001 0.00013 0.00012 2.87750 R53 2.06730 0.00000 0.00003 -0.00004 -0.00002 2.06728 R54 2.06571 -0.00002 -0.00002 -0.00002 -0.00003 2.06567 R55 2.06557 -0.00001 -0.00001 0.00001 0.00000 2.06557 R56 2.06708 -0.00001 0.00000 -0.00002 -0.00002 2.06706 A1 1.88832 -0.00004 -0.00005 -0.00001 -0.00006 1.88827 A2 1.87462 -0.00001 -0.00016 0.00013 -0.00003 1.87458 A3 1.99674 0.00005 0.00016 -0.00024 -0.00009 1.99665 A4 1.84887 0.00001 0.00001 0.00002 0.00002 1.84889 A5 1.92210 0.00000 -0.00001 0.00035 0.00034 1.92244 A6 1.92666 -0.00001 0.00004 -0.00022 -0.00018 1.92648 A7 2.05777 0.00006 0.00005 0.00059 0.00064 2.05841 A8 1.95341 -0.00002 0.00006 -0.00020 -0.00014 1.95326 A9 1.83589 -0.00002 -0.00024 -0.00001 -0.00025 1.83564 A10 2.05887 -0.00003 0.00004 -0.00028 -0.00024 2.05862 A11 1.74354 -0.00002 -0.00032 0.00038 0.00006 1.74360 A12 1.75174 0.00002 0.00036 -0.00059 -0.00023 1.75151 A13 2.13763 -0.00003 -0.00005 0.00011 0.00006 2.13768 A14 1.87048 0.00001 -0.00012 0.00039 0.00027 1.87075 A15 1.92073 0.00002 -0.00001 -0.00002 -0.00003 1.92070 A16 1.86089 0.00003 0.00014 -0.00001 0.00014 1.86103 A17 1.81398 0.00000 0.00000 -0.00018 -0.00019 1.81379 A18 1.83935 -0.00004 0.00007 -0.00039 -0.00032 1.83903 A19 2.15404 0.00006 -0.00004 0.00051 0.00046 2.15450 A20 2.04451 -0.00006 0.00003 -0.00002 0.00001 2.04452 A21 2.07558 0.00002 0.00018 0.00018 0.00036 2.07594 A22 1.88353 -0.00001 -0.00010 0.00035 0.00025 1.88378 A23 2.12757 0.00008 0.00031 -0.00003 0.00028 2.12785 A24 1.83512 -0.00007 -0.00028 0.00001 -0.00027 1.83485 A25 1.88690 -0.00005 0.00005 -0.00013 -0.00008 1.88682 A26 1.85672 0.00002 0.00012 -0.00033 -0.00021 1.85650 A27 1.85720 0.00004 -0.00011 0.00006 -0.00006 1.85714 A28 2.22250 0.00001 0.00000 0.00010 0.00010 2.22261 A29 2.01164 -0.00001 -0.00001 -0.00005 -0.00006 2.01157 A30 2.03608 0.00000 0.00000 -0.00001 -0.00001 2.03608 A31 1.96611 0.00002 -0.00004 0.00016 0.00012 1.96623 A32 1.91746 -0.00002 0.00003 -0.00017 -0.00014 1.91733 A33 1.91812 0.00000 0.00002 -0.00004 -0.00002 1.91810 A34 1.88251 0.00000 -0.00008 0.00010 0.00003 1.88253 A35 1.88232 0.00000 0.00006 -0.00004 0.00002 1.88234 A36 1.89559 0.00001 0.00000 -0.00001 0.00000 1.89558 A37 1.94924 -0.00001 -0.00006 -0.00025 -0.00031 1.94894 A38 1.88978 0.00002 0.00014 -0.00013 0.00001 1.88979 A39 1.95723 -0.00003 0.00002 -0.00026 -0.00025 1.95698 A40 1.88964 -0.00001 -0.00003 0.00024 0.00021 1.88985 A41 1.90559 0.00002 -0.00004 0.00032 0.00027 1.90587 A42 1.86939 0.00000 -0.00002 0.00011 0.00009 1.86948 A43 2.22816 0.00009 0.00017 0.00001 0.00019 2.22835 A44 2.11738 -0.00002 0.00034 -0.00059 -0.00025 2.11713 A45 1.85481 -0.00005 -0.00031 0.00030 -0.00001 1.85480 A46 1.80372 0.00008 0.00022 -0.00007 0.00015 1.80387 A47 1.92780 -0.00001 0.00016 -0.00035 -0.00019 1.92761 A48 2.03330 0.00004 0.00006 0.00104 0.00110 2.03440 A49 1.98755 -0.00003 0.00002 -0.00049 -0.00047 1.98708 A50 1.76834 -0.00009 -0.00045 -0.00005 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-0.00004 -0.00124 0.00062 -0.00062 -0.99316 D156 1.11410 -0.00003 -0.00147 0.00124 -0.00023 1.11387 D157 -3.11275 -0.00004 -0.00122 0.00066 -0.00056 -3.11331 D158 -3.13453 0.00002 -0.00109 0.00072 -0.00037 -3.13490 D159 -1.02789 0.00003 -0.00132 0.00134 0.00002 -1.02787 D160 1.02845 0.00002 -0.00107 0.00076 -0.00031 1.02814 D161 -2.08508 -0.00001 0.00318 -0.00955 -0.00637 -2.09145 D162 1.99760 -0.00001 0.00355 -0.00971 -0.00617 1.99143 D163 -0.02703 -0.00004 0.00363 -0.01088 -0.00725 -0.03428 D164 2.60893 0.00000 -0.00280 0.00798 0.00517 2.61410 D165 -1.57365 0.00001 -0.00281 0.00790 0.00509 -1.56856 D166 0.43637 0.00003 -0.00323 0.00950 0.00626 0.44264 D167 -0.50565 0.00004 -0.00282 0.00868 0.00586 -0.49979 D168 -2.60876 0.00003 -0.00279 0.00837 0.00557 -2.60318 D169 1.61090 0.00002 -0.00286 0.00861 0.00575 1.61666 D170 -0.80721 0.00000 0.00166 -0.00457 -0.00290 -0.81011 D171 1.31051 0.00002 0.00162 -0.00436 -0.00274 1.30777 D172 -2.89941 0.00000 0.00170 -0.00476 -0.00306 -2.90247 D173 0.86685 -0.00001 0.00081 -0.00267 -0.00186 0.86498 D174 -1.24266 -0.00002 0.00071 -0.00244 -0.00173 -1.24439 D175 2.91149 0.00000 0.00068 -0.00215 -0.00147 2.91002 D176 2.91904 0.00001 0.00057 -0.00171 -0.00115 2.91790 D177 0.80953 0.00001 0.00048 -0.00149 -0.00101 0.80852 D178 -1.31950 0.00002 0.00044 -0.00119 -0.00075 -1.32025 D179 -1.23741 0.00000 0.00078 -0.00244 -0.00166 -1.23906 D180 2.93627 0.00000 0.00069 -0.00221 -0.00152 2.93475 D181 0.80724 0.00001 0.00066 -0.00192 -0.00126 0.80598 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.022646 0.001800 NO RMS Displacement 0.003317 0.001200 NO Predicted change in Energy=-3.412006D-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 0.226037 -0.326045 1.779319 2 6 0 0.943236 0.801022 0.916345 3 1 0 0.635355 -1.292835 1.484232 4 1 0 0.524194 -0.179176 2.822497 5 6 0 0.030542 1.933666 0.258695 6 6 0 -1.226097 1.597423 -0.630171 7 6 0 -1.398537 0.287589 -1.370084 8 6 0 -1.268522 -0.339991 1.660475 9 6 0 -0.471483 2.845069 1.411340 10 6 0 2.829169 1.314377 -0.773226 11 8 0 -2.023185 2.503636 -0.836109 12 6 0 -2.015773 -1.152037 0.901135 13 1 0 -0.528527 -0.328208 -1.166497 14 6 0 -2.685309 -0.607621 -1.192335 15 1 0 -1.777463 0.499773 2.122064 16 6 0 -2.140789 -2.053429 -1.348829 17 6 0 1.828113 2.112197 -1.606053 18 6 0 0.900311 2.860607 -0.654165 19 1 0 1.264710 1.450001 -2.276833 20 1 0 2.360978 2.824113 -2.245774 21 1 0 0.226219 3.535199 -1.188963 22 1 0 1.519558 3.491114 -0.003378 23 6 0 -1.549606 -2.342137 0.073118 24 1 0 -3.444256 -0.337763 -1.933703 25 6 0 -4.463248 -1.704783 0.308967 26 1 0 -2.930707 -2.758881 -1.614707 27 1 0 -1.378496 -2.118976 -2.130263 28 1 0 -0.464461 -2.439103 0.051886 29 1 0 -1.950195 -3.275000 0.486258 30 6 0 -3.310900 -0.667606 0.260994 31 6 0 -3.909867 0.638312 0.799824 32 1 0 -4.916315 -1.698276 1.305266 33 1 0 -5.243479 -1.439111 -0.413084 34 1 0 -4.154660 -2.730185 0.103462 35 1 0 -3.221291 1.475826 0.824696 36 1 0 -4.761745 0.935905 0.179322 37 1 0 -4.282879 0.479562 1.817782 38 1 0 -1.348779 0.551235 -2.434963 39 6 0 2.132610 0.218006 0.057618 40 1 0 1.501854 1.406348 1.641709 41 1 0 3.329072 2.004400 -0.082200 42 1 0 3.606869 0.857882 -1.390531 43 16 0 1.701897 -1.195728 -1.120412 44 16 0 3.368870 -0.481107 1.283461 45 6 0 2.808403 -2.489645 -0.429396 46 6 0 4.013719 -1.801682 0.197148 47 1 0 3.100823 -3.139185 -1.259656 48 1 0 2.267071 -3.082179 0.312727 49 1 0 4.673307 -1.382075 -0.566814 50 1 0 4.588259 -2.489569 0.824208 51 1 0 -1.115011 2.316036 2.115405 52 1 0 -1.039737 3.680999 1.001864 53 1 0 0.380881 3.242656 1.969748 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3713598 0.2007954 0.1651663 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 2575.2584844101 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 = 2575.1760228767 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 -0.000042 0.000190 0.000150 Ang= -0.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 2.50D-15 for 2501 621. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 1824 1262. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85978102 A.U. after 8 cycles NFock= 8 Conv=0.62D-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 -0.000053010 0.000055266 0.000014166 2 6 -0.000073264 -0.000024333 0.000013975 3 1 -0.000041003 -0.000004355 -0.000013013 4 1 -0.000000368 -0.000002633 -0.000012164 5 6 0.000003283 -0.000025081 -0.000019809 6 6 -0.000099714 0.000407890 0.000134854 7 6 0.000029204 -0.000114956 -0.000075586 8 6 0.000052339 0.000024552 0.000022312 9 6 0.000014343 0.000011283 -0.000024530 10 6 0.000007698 0.000015440 0.000060088 11 8 0.000035579 -0.000131111 0.000018212 12 6 -0.000068585 -0.000010727 0.000010723 13 1 -0.000020997 0.000013113 -0.000021252 14 6 -0.000020948 -0.000029813 0.000028931 15 1 0.000003816 0.000001101 0.000001618 16 6 -0.000002515 0.000030381 0.000052543 17 6 -0.000031353 -0.000001442 0.000031006 18 6 0.000049408 -0.000039763 -0.000041547 19 1 -0.000007229 0.000013572 0.000002366 20 1 -0.000010687 0.000003323 -0.000017909 21 1 -0.000000200 -0.000004592 -0.000004314 22 1 -0.000006625 -0.000007193 -0.000005389 23 6 -0.000010254 -0.000040026 -0.000004657 24 1 -0.000010595 0.000003176 0.000005678 25 6 0.000013322 -0.000030218 0.000012582 26 1 0.000002402 -0.000007274 0.000009453 27 1 -0.000019439 0.000012058 0.000003652 28 1 0.000016344 0.000000742 -0.000002634 29 1 -0.000002555 0.000001280 -0.000016926 30 6 0.000046681 0.000048912 0.000000157 31 6 -0.000009534 -0.000005725 0.000077823 32 1 0.000019106 0.000002385 -0.000014991 33 1 -0.000014575 -0.000003028 0.000004089 34 1 -0.000005049 -0.000015750 -0.000012222 35 1 0.000027412 -0.000048963 -0.000042312 36 1 0.000022212 -0.000016966 0.000009572 37 1 0.000009179 -0.000009736 -0.000012465 38 1 0.000000864 0.000020329 0.000013324 39 6 0.000139148 0.000019085 -0.000063045 40 1 -0.000074838 0.000021874 -0.000054046 41 1 0.000033062 0.000032730 0.000021665 42 1 -0.000009107 -0.000029855 0.000010325 43 16 -0.000030403 -0.000020230 0.000002598 44 16 0.000030911 -0.000061106 -0.000054272 45 6 0.000051971 -0.000020398 -0.000001796 46 6 -0.000010299 0.000005727 0.000005493 47 1 0.000019031 -0.000006932 -0.000013494 48 1 -0.000011445 -0.000020432 -0.000035089 49 1 0.000016225 0.000014488 0.000004892 50 1 -0.000005489 -0.000014486 -0.000001707 51 1 -0.000014796 -0.000017520 -0.000016177 52 1 0.000008273 0.000007724 0.000001040 53 1 0.000013063 -0.000001787 0.000008206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000407890 RMS 0.000047154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220956 RMS 0.000029255 Search for a local minimum. Step number 12 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 DE= -1.47D-06 DEPred=-3.41D-06 R= 4.32D-01 Trust test= 4.32D-01 RLast= 2.58D-02 DXMaxT set to 1.78D-01 ITU= 0 1 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00133 0.00216 0.00238 0.00261 0.00420 Eigenvalues --- 0.00462 0.00581 0.00784 0.00839 0.00915 Eigenvalues --- 0.00925 0.01457 0.01697 0.01815 0.01920 Eigenvalues --- 0.02356 0.02487 0.02853 0.02961 0.03182 Eigenvalues --- 0.03691 0.03843 0.03933 0.04241 0.04276 Eigenvalues --- 0.04298 0.04407 0.04560 0.04694 0.04814 Eigenvalues --- 0.04940 0.04957 0.05064 0.05094 0.05103 Eigenvalues --- 0.05170 0.05308 0.05360 0.05548 0.05559 Eigenvalues --- 0.05601 0.05609 0.05652 0.05832 0.05881 Eigenvalues --- 0.05932 0.06032 0.06213 0.06295 0.06378 Eigenvalues --- 0.06667 0.06732 0.07481 0.07745 0.07815 Eigenvalues --- 0.08036 0.08072 0.08265 0.08692 0.08935 Eigenvalues --- 0.08971 0.09118 0.09711 0.09780 0.09869 Eigenvalues --- 0.09963 0.10430 0.10775 0.10888 0.10924 Eigenvalues --- 0.11078 0.11515 0.11954 0.12304 0.12765 Eigenvalues --- 0.13818 0.14871 0.15660 0.15753 0.15779 Eigenvalues --- 0.15904 0.15947 0.15966 0.16001 0.16043 Eigenvalues --- 0.16052 0.16165 0.16462 0.16856 0.17959 Eigenvalues --- 0.19167 0.20028 0.20407 0.20767 0.21470 Eigenvalues --- 0.21822 0.22024 0.23009 0.23641 0.24229 Eigenvalues --- 0.24458 0.24662 0.24906 0.25354 0.25608 Eigenvalues --- 0.26120 0.26160 0.26560 0.27252 0.27680 Eigenvalues --- 0.28073 0.28645 0.28912 0.29243 0.29481 Eigenvalues --- 0.29786 0.30127 0.30782 0.31774 0.33210 Eigenvalues --- 0.33332 0.33710 0.33738 0.33776 0.33832 Eigenvalues --- 0.33855 0.33953 0.33978 0.34011 0.34035 Eigenvalues --- 0.34067 0.34090 0.34102 0.34114 0.34117 Eigenvalues --- 0.34142 0.34185 0.34205 0.34213 0.34283 Eigenvalues --- 0.34300 0.34338 0.34368 0.34615 0.34636 Eigenvalues --- 0.35025 0.35174 0.35723 0.35951 0.36693 Eigenvalues --- 0.50544 0.56926 0.86096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.65340362D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.64171 0.31115 0.05032 -0.00826 0.00508 Iteration 1 RMS(Cart)= 0.00302352 RMS(Int)= 0.00000544 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000033 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00542 0.00005 0.00009 -0.00008 0.00001 3.00544 R2 2.06084 -0.00004 -0.00005 0.00006 0.00001 2.06086 R3 2.06896 0.00000 -0.00002 0.00006 0.00004 2.06900 R4 2.83335 0.00001 -0.00003 0.00014 0.00012 2.83346 R5 3.01670 -0.00003 0.00001 -0.00020 -0.00019 3.01652 R6 2.98309 0.00022 0.00025 0.00002 0.00027 2.98337 R7 2.07408 0.00003 0.00002 0.00001 0.00004 2.07411 R8 2.97731 0.00006 0.00004 -0.00006 -0.00002 2.97729 R9 2.93442 0.00000 0.00000 0.00003 0.00003 2.93445 R10 2.95730 0.00006 0.00009 -0.00011 -0.00003 2.95727 R11 2.86147 0.00000 0.00000 -0.00004 -0.00003 2.86143 R12 2.31365 -0.00002 0.00000 0.00001 0.00001 2.31366 R13 2.05065 -0.00002 -0.00002 0.00003 0.00001 2.05066 R14 2.98121 0.00001 0.00001 -0.00014 -0.00012 2.98108 R15 2.07522 -0.00002 0.00000 -0.00003 -0.00003 2.07519 R16 2.53139 0.00006 0.00004 0.00001 0.00005 2.53144 R17 2.05041 0.00000 0.00003 -0.00007 -0.00003 2.05037 R18 2.06120 -0.00002 0.00003 -0.00008 -0.00005 2.06114 R19 2.06089 -0.00001 0.00000 -0.00001 -0.00001 2.06088 R20 2.06700 0.00000 -0.00001 0.00002 0.00001 2.06701 R21 2.88592 0.00002 0.00006 -0.00013 -0.00007 2.88585 R22 2.91381 -0.00009 -0.00003 -0.00006 -0.00009 2.91372 R23 2.07315 0.00000 -0.00001 0.00002 0.00001 2.07316 R24 2.06514 0.00002 -0.00001 0.00006 0.00005 2.06519 R25 2.87789 0.00001 0.00009 -0.00021 -0.00012 2.87777 R26 2.87947 -0.00003 -0.00010 0.00035 0.00025 2.87971 R27 2.93447 0.00000 -0.00003 0.00007 0.00004 2.93451 R28 2.06875 0.00001 0.00000 0.00002 0.00002 2.06877 R29 2.99218 -0.00007 0.00008 -0.00046 -0.00038 2.99179 R30 2.96077 0.00000 -0.00003 0.00002 -0.00002 2.96076 R31 2.06346 0.00001 -0.00001 0.00004 0.00003 2.06349 R32 2.06666 -0.00002 0.00000 -0.00002 -0.00003 2.06663 R33 2.88270 -0.00002 -0.00005 -0.00002 -0.00008 2.88263 R34 2.07515 0.00000 0.00000 -0.00002 -0.00002 2.07513 R35 2.07010 0.00001 0.00000 0.00000 0.00001 2.07011 R36 2.06619 0.00000 -0.00001 0.00002 0.00001 2.06621 R37 2.07399 0.00000 0.00000 0.00001 0.00001 2.07400 R38 2.05919 0.00001 0.00000 0.00002 0.00001 2.05920 R39 2.07129 -0.00001 0.00000 -0.00003 -0.00003 2.07126 R40 2.93117 -0.00003 -0.00005 0.00007 0.00002 2.93119 R41 2.06830 0.00000 0.00002 -0.00005 -0.00003 2.06827 R42 2.07069 0.00002 0.00000 0.00002 0.00002 2.07072 R43 2.06050 -0.00002 -0.00004 0.00008 0.00004 2.06054 R44 2.89968 -0.00007 -0.00006 0.00003 -0.00004 2.89964 R45 2.04945 0.00006 0.00002 0.00007 0.00009 2.04953 R46 2.06947 -0.00001 -0.00001 0.00002 0.00001 2.06948 R47 2.07059 -0.00001 0.00000 -0.00002 -0.00002 2.07057 R48 3.57149 0.00002 -0.00012 0.00027 0.00015 3.57164 R49 3.54533 0.00000 0.00030 -0.00086 -0.00056 3.54478 R50 3.47220 0.00003 -0.00013 0.00045 0.00031 3.47252 R51 3.45351 0.00001 0.00004 -0.00012 -0.00008 3.45343 R52 2.87750 -0.00002 -0.00005 0.00012 0.00007 2.87757 R53 2.06728 0.00001 0.00001 -0.00001 0.00000 2.06728 R54 2.06567 -0.00003 0.00001 -0.00009 -0.00007 2.06560 R55 2.06557 -0.00001 0.00000 -0.00002 -0.00002 2.06555 R56 2.06706 -0.00001 0.00001 -0.00004 -0.00003 2.06703 A1 1.88827 0.00001 0.00004 -0.00008 -0.00004 1.88823 A2 1.87458 -0.00001 0.00002 -0.00001 0.00001 1.87459 A3 1.99665 -0.00001 0.00003 -0.00011 -0.00008 1.99657 A4 1.84889 0.00001 -0.00001 0.00011 0.00010 1.84899 A5 1.92244 -0.00002 -0.00013 0.00022 0.00009 1.92253 A6 1.92648 0.00002 0.00005 -0.00012 -0.00006 1.92641 A7 2.05841 -0.00007 -0.00026 0.00000 -0.00026 2.05816 A8 1.95326 0.00008 0.00009 0.00007 0.00017 1.95343 A9 1.83564 0.00002 0.00008 0.00004 0.00012 1.83576 A10 2.05862 -0.00001 0.00006 -0.00011 -0.00005 2.05857 A11 1.74360 -0.00003 -0.00002 -0.00015 -0.00017 1.74343 A12 1.75151 0.00000 0.00011 0.00017 0.00028 1.75179 A13 2.13768 0.00001 -0.00003 -0.00038 -0.00041 2.13727 A14 1.87075 -0.00001 -0.00011 0.00018 0.00007 1.87083 A15 1.92070 -0.00001 -0.00001 0.00013 0.00013 1.92082 A16 1.86103 0.00002 -0.00005 0.00031 0.00026 1.86129 A17 1.81379 0.00001 0.00008 0.00007 0.00014 1.81394 A18 1.83903 -0.00001 0.00016 -0.00034 -0.00018 1.83885 A19 2.15450 0.00002 -0.00017 -0.00002 -0.00019 2.15431 A20 2.04452 0.00005 0.00004 -0.00008 -0.00004 2.04448 A21 2.07594 -0.00007 -0.00014 -0.00009 -0.00022 2.07572 A22 1.88378 -0.00001 -0.00011 0.00019 0.00008 1.88386 A23 2.12785 -0.00006 -0.00009 -0.00052 -0.00061 2.12724 A24 1.83485 0.00004 0.00008 0.00015 0.00023 1.83509 A25 1.88682 0.00005 0.00006 0.00006 0.00012 1.88694 A26 1.85650 0.00000 0.00008 -0.00004 0.00004 1.85654 A27 1.85714 -0.00002 0.00001 0.00020 0.00022 1.85736 A28 2.22261 0.00007 -0.00006 0.00028 0.00022 2.22282 A29 2.01157 -0.00004 0.00002 -0.00019 -0.00017 2.01141 A30 2.03608 -0.00003 0.00003 -0.00008 -0.00005 2.03602 A31 1.96623 0.00002 -0.00006 0.00015 0.00010 1.96633 A32 1.91733 0.00001 0.00007 -0.00009 -0.00003 1.91730 A33 1.91810 -0.00003 0.00002 -0.00011 -0.00009 1.91800 A34 1.88253 -0.00001 -0.00002 0.00001 -0.00001 1.88253 A35 1.88234 0.00000 -0.00001 0.00002 0.00001 1.88234 A36 1.89558 0.00001 0.00000 0.00002 0.00002 1.89560 A37 1.94894 0.00002 0.00013 -0.00015 -0.00002 1.94891 A38 1.88979 0.00002 0.00000 0.00023 0.00023 1.89002 A39 1.95698 -0.00001 0.00008 -0.00042 -0.00034 1.95665 A40 1.88985 -0.00003 -0.00009 0.00005 -0.00004 1.88981 A41 1.90587 0.00000 -0.00009 0.00022 0.00013 1.90600 A42 1.86948 0.00001 -0.00004 0.00009 0.00005 1.86953 A43 2.22835 0.00003 -0.00007 0.00009 0.00002 2.22836 A44 2.11713 0.00000 0.00013 -0.00023 -0.00009 2.11704 A45 1.85480 -0.00004 -0.00002 0.00007 0.00004 1.85484 A46 1.80387 0.00006 -0.00002 0.00072 0.00070 1.80457 A47 1.92761 0.00001 0.00008 -0.00008 0.00000 1.92760 A48 2.03440 -0.00006 -0.00037 -0.00009 -0.00047 2.03393 A49 1.98708 -0.00002 0.00016 -0.00029 -0.00013 1.98695 A50 1.76784 0.00000 0.00011 -0.00018 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0.00180 -0.99136 D156 1.11387 -0.00002 0.00003 0.00168 0.00171 1.11558 D157 -3.11331 0.00000 0.00016 0.00157 0.00173 -3.11158 D158 -3.13490 0.00003 0.00011 0.00197 0.00208 -3.13282 D159 -1.02787 0.00000 -0.00004 0.00202 0.00198 -1.02588 D160 1.02814 0.00002 0.00010 0.00191 0.00200 1.03014 D161 -2.09145 -0.00009 0.00248 -0.00904 -0.00655 -2.09800 D162 1.99143 -0.00006 0.00244 -0.00885 -0.00642 1.98502 D163 -0.03428 0.00002 0.00289 -0.00925 -0.00636 -0.04065 D164 2.61410 0.00003 -0.00204 0.00716 0.00511 2.61921 D165 -1.56856 0.00004 -0.00201 0.00750 0.00550 -1.56306 D166 0.44264 -0.00003 -0.00250 0.00788 0.00538 0.44802 D167 -0.49979 -0.00001 -0.00233 0.00759 0.00526 -0.49453 D168 -2.60318 0.00000 -0.00222 0.00716 0.00494 -2.59824 D169 1.61666 -0.00001 -0.00229 0.00734 0.00505 1.62171 D170 -0.81011 0.00003 0.00117 -0.00348 -0.00231 -0.81242 D171 1.30777 0.00002 0.00110 -0.00325 -0.00214 1.30563 D172 -2.90247 0.00002 0.00123 -0.00363 -0.00240 -2.90487 D173 0.86498 -0.00001 0.00074 -0.00262 -0.00188 0.86310 D174 -1.24439 -0.00002 0.00068 -0.00254 -0.00185 -1.24624 D175 2.91002 0.00000 0.00059 -0.00215 -0.00156 2.90846 D176 2.91790 0.00000 0.00046 -0.00163 -0.00117 2.91673 D177 0.80852 0.00000 0.00041 -0.00155 -0.00114 0.80738 D178 -1.32025 0.00001 0.00031 -0.00116 -0.00085 -1.32109 D179 -1.23906 0.00000 0.00066 -0.00220 -0.00154 -1.24061 D180 2.93475 0.00000 0.00061 -0.00212 -0.00152 2.93323 D181 0.80598 0.00001 0.00051 -0.00173 -0.00122 0.80476 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.019430 0.001800 NO RMS Displacement 0.003023 0.001200 NO Predicted change in Energy=-1.612101D-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 0.224793 -0.324314 1.780934 2 6 0 0.942436 0.801694 0.916937 3 1 0 0.634474 -1.291430 1.487396 4 1 0 0.522134 -0.175945 2.824154 5 6 0 0.029848 1.933544 0.258011 6 6 0 -1.226989 1.595692 -0.629941 7 6 0 -1.398034 0.285557 -1.369607 8 6 0 -1.269741 -0.338500 1.661035 9 6 0 -0.471580 2.846830 1.409444 10 6 0 2.828196 1.312837 -0.773795 11 8 0 -2.023272 2.501989 -0.838650 12 6 0 -2.016657 -1.151447 0.902284 13 1 0 -0.528039 -0.329882 -1.164851 14 6 0 -2.684797 -0.609614 -1.192170 15 1 0 -1.778891 0.501895 2.121201 16 6 0 -2.140899 -2.055924 -1.346374 17 6 0 1.826894 2.109374 -1.607486 18 6 0 0.899381 2.859119 -0.656431 19 1 0 1.263370 1.446139 -2.277121 20 1 0 2.359540 2.820455 -2.248322 21 1 0 0.225150 3.532911 -1.192077 22 1 0 1.518806 3.490623 -0.006775 23 6 0 -1.550202 -2.342670 0.076161 24 1 0 -3.443146 -0.340506 -1.934437 25 6 0 -4.464014 -1.704297 0.308658 26 1 0 -2.931187 -2.761370 -1.611236 27 1 0 -1.378508 -2.123057 -2.127556 28 1 0 -0.465036 -2.439583 0.055402 29 1 0 -1.950863 -3.275030 0.490328 30 6 0 -3.311348 -0.667464 0.260611 31 6 0 -3.910055 0.639543 0.797029 32 1 0 -4.917487 -1.697376 1.304753 33 1 0 -5.243918 -1.438740 -0.413806 34 1 0 -4.155474 -2.729844 0.103707 35 1 0 -3.221508 1.477209 0.819509 36 1 0 -4.762395 0.935702 0.176465 37 1 0 -4.282326 0.482977 1.815585 38 1 0 -1.347372 0.548645 -2.434565 39 6 0 2.131917 0.217670 0.058780 40 1 0 1.500798 1.407951 1.641749 41 1 0 3.328447 2.003714 -0.083866 42 1 0 3.605567 0.855548 -1.390973 43 16 0 1.700600 -1.197591 -1.117320 44 16 0 3.368481 -0.480023 1.284672 45 6 0 2.815841 -2.487414 -0.432276 46 6 0 4.018421 -1.795299 0.195038 47 1 0 3.110764 -3.132837 -1.264858 48 1 0 2.278793 -3.085183 0.308705 49 1 0 4.675682 -1.370938 -0.568290 50 1 0 4.596596 -2.482071 0.819945 51 1 0 -1.115914 2.319412 2.113939 52 1 0 -1.038744 3.682910 0.998785 53 1 0 0.381095 3.244100 1.967616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715396 0.2007221 0.1651473 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 2575.2834526896 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 = 2575.2009929106 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 0.000390 0.000024 -0.000153 Ang= 0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.88D-15 for 2897. Iteration 1 A*A^-1 deviation from orthogonality is 3.48D-15 for 2695 1388. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 2897. Iteration 1 A^-1*A deviation from orthogonality is 1.95D-15 for 2938 2888. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85978272 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000034693 0.000063287 0.000022477 2 6 -0.000056877 -0.000015926 -0.000001110 3 1 -0.000031853 -0.000007077 -0.000008812 4 1 -0.000004163 -0.000006121 -0.000009642 5 6 -0.000025819 0.000057422 0.000018602 6 6 0.000050447 -0.000091438 -0.000111150 7 6 0.000007246 -0.000026901 0.000046007 8 6 0.000060125 0.000024671 0.000003057 9 6 0.000022684 -0.000008707 0.000004745 10 6 0.000020111 -0.000003787 0.000034675 11 8 -0.000006133 0.000014867 0.000016163 12 6 -0.000114500 0.000018216 0.000011667 13 1 -0.000032129 0.000019576 0.000002806 14 6 -0.000021449 -0.000075648 0.000061022 15 1 -0.000020837 0.000000434 -0.000016598 16 6 0.000014637 -0.000002058 -0.000012451 17 6 -0.000028991 0.000002623 0.000007232 18 6 0.000022697 -0.000069454 -0.000027535 19 1 0.000000012 0.000010408 -0.000009345 20 1 -0.000007451 0.000000441 -0.000010591 21 1 0.000004455 0.000007241 -0.000002321 22 1 -0.000004491 0.000002667 0.000003847 23 6 0.000001384 -0.000059145 0.000017278 24 1 -0.000008369 0.000000904 -0.000000715 25 6 0.000025962 0.000024893 -0.000008618 26 1 0.000021553 -0.000038528 -0.000015512 27 1 -0.000007153 -0.000000839 -0.000006473 28 1 0.000011968 0.000009573 0.000002174 29 1 -0.000010366 0.000021110 -0.000013389 30 6 0.000063312 0.000058097 0.000021381 31 6 -0.000011887 0.000047308 0.000082110 32 1 0.000006068 0.000018538 -0.000034967 33 1 0.000001849 -0.000005835 0.000001526 34 1 -0.000033067 0.000004534 -0.000022429 35 1 0.000002556 0.000024085 0.000039150 36 1 0.000024480 -0.000016943 0.000005753 37 1 -0.000002751 0.000003781 0.000004302 38 1 -0.000010956 0.000031212 -0.000015533 39 6 0.000094692 0.000025150 -0.000040444 40 1 -0.000022960 0.000006841 -0.000019051 41 1 0.000020679 0.000021652 0.000012027 42 1 -0.000011263 -0.000016879 -0.000000439 43 16 0.000011055 -0.000025816 0.000009807 44 16 0.000001569 -0.000030354 -0.000040864 45 6 0.000056791 -0.000000522 0.000010385 46 6 -0.000009062 -0.000012828 0.000005701 47 1 0.000009089 -0.000009671 -0.000017151 48 1 -0.000011133 -0.000012284 -0.000032225 49 1 0.000013414 0.000011338 0.000009034 50 1 -0.000008387 -0.000003694 -0.000001595 51 1 -0.000015232 0.000010043 0.000012416 52 1 -0.000012103 0.000004616 0.000006869 53 1 -0.000004760 -0.000005072 0.000006744 ------------------------------------------------------------------- Cartesian Forces: Max 0.000114500 RMS 0.000029494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159089 RMS 0.000025495 Search for a local minimum. Step number 13 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 DE= -1.70D-06 DEPred=-1.61D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-02 DXNew= 3.0000D-01 6.3143D-02 Trust test= 1.06D+00 RLast= 2.10D-02 DXMaxT set to 1.78D-01 ITU= 1 0 1 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00117 0.00192 0.00235 0.00270 0.00421 Eigenvalues --- 0.00498 0.00583 0.00786 0.00839 0.00907 Eigenvalues --- 0.00937 0.01457 0.01698 0.01805 0.01986 Eigenvalues --- 0.02374 0.02619 0.02879 0.03066 0.03232 Eigenvalues --- 0.03711 0.03896 0.03956 0.04214 0.04259 Eigenvalues --- 0.04320 0.04394 0.04557 0.04720 0.04817 Eigenvalues --- 0.04946 0.04966 0.05068 0.05096 0.05102 Eigenvalues --- 0.05171 0.05312 0.05350 0.05555 0.05598 Eigenvalues --- 0.05607 0.05631 0.05647 0.05825 0.05908 Eigenvalues --- 0.05974 0.06063 0.06268 0.06373 0.06598 Eigenvalues --- 0.06705 0.06928 0.07577 0.07746 0.07966 Eigenvalues --- 0.08062 0.08166 0.08269 0.08690 0.08952 Eigenvalues --- 0.08989 0.09164 0.09711 0.09753 0.09871 Eigenvalues --- 0.10003 0.10439 0.10789 0.10878 0.10919 Eigenvalues --- 0.11074 0.11520 0.12025 0.12365 0.12799 Eigenvalues --- 0.13848 0.14904 0.15664 0.15756 0.15777 Eigenvalues --- 0.15932 0.15958 0.15997 0.16021 0.16050 Eigenvalues --- 0.16142 0.16188 0.16501 0.16976 0.18159 Eigenvalues --- 0.19159 0.20184 0.20526 0.21058 0.21487 Eigenvalues --- 0.21832 0.22311 0.23004 0.23968 0.24267 Eigenvalues --- 0.24581 0.24808 0.25311 0.25600 0.25816 Eigenvalues --- 0.26171 0.26334 0.27282 0.27385 0.28017 Eigenvalues --- 0.28147 0.28883 0.29125 0.29460 0.29489 Eigenvalues --- 0.29845 0.30421 0.30884 0.32169 0.33185 Eigenvalues --- 0.33590 0.33712 0.33747 0.33778 0.33827 Eigenvalues --- 0.33880 0.33953 0.34007 0.34021 0.34055 Eigenvalues --- 0.34068 0.34089 0.34102 0.34112 0.34116 Eigenvalues --- 0.34141 0.34201 0.34204 0.34270 0.34286 Eigenvalues --- 0.34296 0.34345 0.34384 0.34593 0.34920 Eigenvalues --- 0.35004 0.35170 0.35775 0.36047 0.38576 Eigenvalues --- 0.50664 0.56672 0.86088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.46512502D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.74084 0.16223 0.04341 0.03937 0.01415 Iteration 1 RMS(Cart)= 0.00142085 RMS(Int)= 0.00000124 Iteration 2 RMS(Cart)= 0.00000178 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00544 0.00007 0.00005 0.00003 0.00008 3.00551 R2 2.06086 -0.00003 -0.00003 0.00000 -0.00002 2.06083 R3 2.06900 0.00000 -0.00002 0.00002 0.00001 2.06900 R4 2.83346 0.00003 -0.00003 0.00003 0.00000 2.83346 R5 3.01652 0.00001 0.00006 -0.00017 -0.00011 3.01640 R6 2.98337 0.00016 0.00004 0.00030 0.00035 2.98371 R7 2.07411 0.00001 0.00000 0.00002 0.00002 2.07413 R8 2.97729 0.00000 0.00003 -0.00008 -0.00005 2.97724 R9 2.93445 -0.00002 -0.00001 -0.00004 -0.00005 2.93440 R10 2.95727 0.00006 0.00003 0.00005 0.00009 2.95736 R11 2.86143 0.00003 0.00003 0.00007 0.00010 2.86153 R12 2.31366 0.00000 -0.00001 -0.00001 -0.00001 2.31365 R13 2.05066 -0.00003 -0.00001 0.00002 0.00001 2.05067 R14 2.98108 0.00007 0.00006 0.00007 0.00014 2.98122 R15 2.07519 -0.00003 0.00000 -0.00007 -0.00007 2.07512 R16 2.53144 0.00006 0.00001 0.00003 0.00004 2.53148 R17 2.05037 0.00003 0.00002 0.00004 0.00006 2.05043 R18 2.06114 0.00002 0.00002 0.00001 0.00003 2.06117 R19 2.06088 0.00000 0.00000 -0.00001 0.00000 2.06088 R20 2.06701 -0.00001 0.00000 -0.00001 -0.00002 2.06700 R21 2.88585 0.00003 0.00003 0.00002 0.00006 2.88591 R22 2.91372 -0.00003 0.00000 -0.00001 -0.00001 2.91371 R23 2.07316 0.00000 -0.00001 0.00001 0.00000 2.07317 R24 2.06519 0.00000 -0.00002 0.00004 0.00002 2.06521 R25 2.87777 0.00003 0.00007 -0.00003 0.00003 2.87780 R26 2.87971 -0.00005 -0.00013 -0.00004 -0.00016 2.87955 R27 2.93451 -0.00001 -0.00002 0.00000 -0.00002 2.93448 R28 2.06877 0.00001 -0.00001 0.00003 0.00002 2.06879 R29 2.99179 0.00013 0.00012 0.00014 0.00026 2.99205 R30 2.96076 0.00001 0.00001 0.00007 0.00008 2.96083 R31 2.06349 -0.00002 -0.00001 -0.00003 -0.00004 2.06345 R32 2.06663 0.00000 0.00000 -0.00002 -0.00002 2.06661 R33 2.88263 -0.00001 0.00000 -0.00005 -0.00006 2.88257 R34 2.07513 -0.00001 0.00001 -0.00004 -0.00003 2.07510 R35 2.07011 0.00001 0.00000 0.00001 0.00002 2.07012 R36 2.06621 -0.00001 -0.00001 0.00000 -0.00001 2.06620 R37 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 R38 2.05920 0.00001 -0.00001 0.00004 0.00003 2.05924 R39 2.07126 0.00000 0.00001 -0.00002 -0.00001 2.07125 R40 2.93119 -0.00005 -0.00003 -0.00006 -0.00010 2.93109 R41 2.06827 0.00002 0.00001 0.00000 0.00002 2.06829 R42 2.07072 0.00000 0.00000 0.00002 0.00002 2.07073 R43 2.06054 -0.00004 -0.00002 -0.00006 -0.00008 2.06046 R44 2.89964 -0.00007 -0.00002 -0.00012 -0.00014 2.89950 R45 2.04953 -0.00004 -0.00001 -0.00001 -0.00002 2.04951 R46 2.06948 -0.00001 -0.00001 -0.00001 -0.00002 2.06946 R47 2.07057 0.00000 0.00000 -0.00001 -0.00001 2.07056 R48 3.57164 0.00003 -0.00008 0.00026 0.00018 3.57182 R49 3.54478 0.00000 0.00027 -0.00052 -0.00025 3.54452 R50 3.47252 0.00003 -0.00012 0.00034 0.00021 3.47273 R51 3.45343 0.00001 0.00004 -0.00001 0.00003 3.45346 R52 2.87757 -0.00003 -0.00003 0.00005 0.00002 2.87758 R53 2.06728 0.00000 0.00000 0.00000 0.00000 2.06728 R54 2.06560 -0.00002 0.00002 -0.00010 -0.00008 2.06552 R55 2.06555 -0.00001 0.00000 -0.00003 -0.00003 2.06552 R56 2.06703 -0.00001 0.00001 -0.00004 -0.00003 2.06700 A1 1.88823 -0.00005 0.00000 -0.00016 -0.00016 1.88807 A2 1.87459 -0.00001 -0.00001 -0.00004 -0.00005 1.87454 A3 1.99657 0.00008 0.00008 0.00001 0.00009 1.99666 A4 1.84899 0.00002 -0.00003 0.00018 0.00015 1.84914 A5 1.92253 -0.00002 -0.00009 0.00003 -0.00006 1.92247 A6 1.92641 -0.00003 0.00005 -0.00002 0.00003 1.92644 A7 2.05816 -0.00004 0.00001 -0.00004 -0.00004 2.05812 A8 1.95343 0.00004 -0.00004 0.00020 0.00017 1.95359 A9 1.83576 0.00002 0.00000 -0.00009 -0.00010 1.83566 A10 2.05857 0.00001 0.00005 0.00007 0.00013 2.05870 A11 1.74343 -0.00001 -0.00001 -0.00032 -0.00033 1.74310 A12 1.75179 -0.00002 -0.00002 0.00008 0.00006 1.75185 A13 2.13727 0.00002 0.00011 -0.00008 0.00003 2.13730 A14 1.87083 0.00000 -0.00005 -0.00003 -0.00008 1.87074 A15 1.92082 -0.00003 -0.00003 -0.00005 -0.00009 1.92074 A16 1.86129 -0.00004 -0.00005 0.00000 -0.00005 1.86125 A17 1.81394 0.00003 -0.00002 0.00007 0.00005 1.81398 A18 1.83885 0.00001 0.00004 0.00013 0.00017 1.83902 A19 2.15431 0.00005 0.00002 0.00009 0.00011 2.15442 A20 2.04448 -0.00001 0.00002 0.00000 0.00001 2.04449 A21 2.07572 -0.00003 0.00004 -0.00006 -0.00002 2.07569 A22 1.88386 -0.00002 -0.00006 -0.00001 -0.00006 1.88380 A23 2.12724 0.00010 0.00019 0.00004 0.00023 2.12747 A24 1.83509 -0.00005 -0.00007 -0.00007 -0.00014 1.83495 A25 1.88694 -0.00006 -0.00001 -0.00017 -0.00017 1.88677 A26 1.85654 0.00002 0.00002 0.00008 0.00010 1.85664 A27 1.85736 0.00000 -0.00009 0.00014 0.00005 1.85741 A28 2.22282 0.00001 -0.00004 0.00004 0.00001 2.22283 A29 2.01141 0.00000 0.00005 -0.00010 -0.00005 2.01136 A30 2.03602 -0.00001 -0.00001 0.00002 0.00001 2.03603 A31 1.96633 0.00000 -0.00002 0.00001 -0.00001 1.96631 A32 1.91730 0.00000 0.00001 -0.00002 -0.00001 1.91729 A33 1.91800 0.00000 0.00002 -0.00007 -0.00004 1.91796 A34 1.88253 -0.00001 0.00000 -0.00007 -0.00007 1.88246 A35 1.88234 0.00001 -0.00001 0.00008 0.00007 1.88241 A36 1.89560 0.00000 -0.00001 0.00008 0.00007 1.89567 A37 1.94891 0.00002 0.00003 0.00015 0.00018 1.94909 A38 1.89002 0.00001 -0.00004 0.00022 0.00018 1.89020 A39 1.95665 -0.00001 0.00012 -0.00035 -0.00023 1.95642 A40 1.88981 -0.00002 -0.00002 -0.00018 -0.00021 1.88961 A41 1.90600 0.00000 -0.00008 0.00014 0.00006 1.90606 A42 1.86953 0.00000 -0.00002 0.00002 0.00000 1.86953 A43 2.22836 -0.00004 0.00002 -0.00004 -0.00002 2.22834 A44 2.11704 0.00003 0.00006 0.00004 0.00010 2.11714 A45 1.85484 0.00001 -0.00004 -0.00005 -0.00009 1.85475 A46 1.80457 -0.00004 -0.00017 -0.00019 -0.00036 1.80421 A47 1.92760 0.00001 0.00004 -0.00002 0.00001 1.92762 A48 2.03393 0.00002 0.00002 0.00012 0.00014 2.03408 A49 1.98695 0.00001 0.00009 -0.00004 0.00005 1.98700 A50 1.76777 0.00001 0.00001 0.00010 0.00011 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-0.00038 -0.00121 -0.00159 -0.99295 D156 1.11558 -0.00001 -0.00042 -0.00130 -0.00172 1.11386 D157 -3.11158 0.00000 -0.00037 -0.00127 -0.00164 -3.11322 D158 -3.13282 -0.00002 -0.00045 -0.00126 -0.00172 -3.13454 D159 -1.02588 -0.00003 -0.00049 -0.00136 -0.00185 -1.02773 D160 1.03014 -0.00002 -0.00044 -0.00132 -0.00177 1.02837 D161 -2.09800 -0.00004 0.00259 -0.00567 -0.00308 -2.10108 D162 1.98502 -0.00003 0.00255 -0.00562 -0.00308 1.98194 D163 -0.04065 0.00002 0.00271 -0.00562 -0.00292 -0.04356 D164 2.61921 0.00003 -0.00206 0.00435 0.00229 2.62150 D165 -1.56306 0.00002 -0.00212 0.00460 0.00247 -1.56059 D166 0.44802 -0.00003 -0.00232 0.00465 0.00233 0.45035 D167 -0.49453 -0.00001 -0.00220 0.00477 0.00256 -0.49196 D168 -2.59824 0.00000 -0.00209 0.00447 0.00238 -2.59587 D169 1.62171 -0.00001 -0.00215 0.00449 0.00234 1.62405 D170 -0.81242 0.00002 0.00104 -0.00187 -0.00082 -0.81325 D171 1.30563 0.00001 0.00098 -0.00161 -0.00063 1.30499 D172 -2.90487 0.00001 0.00109 -0.00188 -0.00079 -2.90566 D173 0.86310 -0.00001 0.00074 -0.00185 -0.00111 0.86199 D174 -1.24624 -0.00002 0.00071 -0.00196 -0.00125 -1.24750 D175 2.90846 -0.00001 0.00060 -0.00161 -0.00102 2.90745 D176 2.91673 0.00000 0.00045 -0.00117 -0.00072 2.91601 D177 0.80738 -0.00001 0.00042 -0.00128 -0.00086 0.80652 D178 -1.32109 0.00000 0.00031 -0.00093 -0.00062 -1.32171 D179 -1.24061 0.00000 0.00063 -0.00144 -0.00081 -1.24142 D180 2.93323 0.00000 0.00060 -0.00155 -0.00096 2.93228 D181 0.80476 0.00001 0.00049 -0.00120 -0.00072 0.80404 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.010055 0.001800 NO RMS Displacement 0.001421 0.001200 NO Predicted change in Energy=-5.717065D-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 0.223862 -0.323725 1.781413 2 6 0 0.941805 0.801776 0.916930 3 1 0 0.633612 -1.290950 1.488370 4 1 0 0.520974 -0.174733 2.824611 5 6 0 0.029486 1.933500 0.257560 6 6 0 -1.227094 1.595587 -0.630686 7 6 0 -1.398312 0.285219 -1.370004 8 6 0 -1.270644 -0.338055 1.661158 9 6 0 -0.472315 2.846819 1.408768 10 6 0 2.828000 1.312030 -0.773958 11 8 0 -2.023580 2.501722 -0.839276 12 6 0 -2.017338 -1.151300 0.902471 13 1 0 -0.528368 -0.330226 -1.165032 14 6 0 -2.685045 -0.610095 -1.192417 15 1 0 -1.779920 0.502588 2.120800 16 6 0 -2.140457 -2.056172 -1.346254 17 6 0 1.826798 2.108729 -1.607669 18 6 0 0.899455 2.858841 -0.656783 19 1 0 1.263114 1.445512 -2.277160 20 1 0 2.359571 2.819641 -2.248602 21 1 0 0.225488 3.532803 -1.192538 22 1 0 1.518967 3.490186 -0.007061 23 6 0 -1.550550 -2.342664 0.076704 24 1 0 -3.443325 -0.341389 -1.934917 25 6 0 -4.464443 -1.704668 0.308788 26 1 0 -2.930209 -2.761904 -1.611858 27 1 0 -1.377500 -2.122861 -2.126908 28 1 0 -0.465357 -2.439606 0.056569 29 1 0 -1.951444 -3.274898 0.490911 30 6 0 -3.311900 -0.667789 0.260388 31 6 0 -3.911167 0.638988 0.796523 32 1 0 -4.917654 -1.697382 1.305009 33 1 0 -5.244494 -1.439248 -0.413581 34 1 0 -4.155971 -2.730240 0.104084 35 1 0 -3.222485 1.476488 0.820432 36 1 0 -4.762415 0.935555 0.174678 37 1 0 -4.285063 0.482039 1.814421 38 1 0 -1.347621 0.548138 -2.434964 39 6 0 2.131720 0.217382 0.059289 40 1 0 1.499856 1.408457 1.641642 41 1 0 3.328829 2.002773 -0.084311 42 1 0 3.604932 0.854320 -1.391393 43 16 0 1.700686 -1.198727 -1.116045 44 16 0 3.368305 -0.479324 1.285520 45 6 0 2.820070 -2.486426 -0.433463 46 6 0 4.021034 -1.792247 0.194688 47 1 0 3.116564 -3.129843 -1.267042 48 1 0 2.284859 -3.086630 0.306817 49 1 0 4.677597 -1.365839 -0.568076 50 1 0 4.600575 -2.478442 0.818937 51 1 0 -1.117303 2.319539 2.112792 52 1 0 -1.038985 3.683104 0.997852 53 1 0 0.380183 3.243707 1.967465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3716003 0.2006448 0.1651121 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 2575.1492646809 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 = 2575.0668140815 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 0.000094 0.000051 -0.000097 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2940. Iteration 1 A*A^-1 deviation from orthogonality is 3.34D-15 for 2940 492. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2940. Iteration 1 A^-1*A deviation from orthogonality is 1.64D-15 for 2313 487. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85978363 A.U. after 7 cycles NFock= 7 Conv=0.93D-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 -0.000002788 0.000027948 0.000020624 2 6 -0.000020083 -0.000007695 -0.000027074 3 1 -0.000011747 -0.000000191 -0.000002517 4 1 -0.000003498 -0.000005505 -0.000003469 5 6 -0.000016292 0.000000206 0.000030079 6 6 0.000003093 0.000022792 -0.000045453 7 6 0.000013602 0.000000196 -0.000009115 8 6 0.000036747 0.000011910 0.000000905 9 6 0.000009717 -0.000015989 -0.000002713 10 6 0.000003361 -0.000002913 -0.000005455 11 8 -0.000007865 -0.000007484 0.000015344 12 6 -0.000073404 -0.000014431 0.000005684 13 1 -0.000019200 0.000009215 -0.000008731 14 6 -0.000015335 -0.000051016 0.000029278 15 1 -0.000002050 0.000005687 0.000011017 16 6 -0.000011515 0.000045972 0.000002620 17 6 -0.000010752 0.000011266 0.000003531 18 6 0.000009004 -0.000022936 -0.000014125 19 1 0.000001544 0.000005404 -0.000001196 20 1 0.000000508 0.000000800 -0.000002074 21 1 -0.000001372 0.000003209 -0.000000589 22 1 -0.000004389 0.000007928 0.000002586 23 6 0.000036230 -0.000055184 0.000003533 24 1 -0.000001607 0.000007992 -0.000005592 25 6 0.000020570 -0.000003419 0.000008107 26 1 0.000013234 -0.000003517 0.000011847 27 1 -0.000001301 0.000000192 0.000002165 28 1 0.000001794 0.000008359 0.000014432 29 1 -0.000013687 0.000013679 -0.000002884 30 6 0.000059230 0.000047482 0.000006754 31 6 -0.000028485 -0.000006820 0.000032498 32 1 0.000008959 0.000008955 -0.000012918 33 1 0.000007300 -0.000000533 0.000006742 34 1 -0.000006489 -0.000015916 0.000002602 35 1 0.000002238 -0.000000014 0.000002677 36 1 0.000007564 -0.000006309 -0.000000862 37 1 0.000005052 -0.000002823 -0.000008730 38 1 -0.000005766 0.000008765 0.000003607 39 6 0.000037987 0.000019195 -0.000010351 40 1 0.000012173 -0.000004318 -0.000003837 41 1 -0.000001549 0.000001096 -0.000002013 42 1 -0.000010178 -0.000006537 -0.000007424 43 16 -0.000005953 -0.000015105 -0.000004370 44 16 -0.000012368 -0.000016846 -0.000005406 45 6 0.000039362 0.000013994 0.000005214 46 6 -0.000009721 -0.000020050 0.000001143 47 1 0.000002081 -0.000004188 -0.000017002 48 1 -0.000008076 -0.000002429 -0.000013237 49 1 0.000006049 0.000003698 0.000000826 50 1 -0.000004169 0.000003466 -0.000001555 51 1 -0.000007040 -0.000001039 -0.000002865 52 1 -0.000010648 0.000005774 0.000000411 53 1 -0.000010075 -0.000001971 -0.000002670 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073404 RMS 0.000016523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048765 RMS 0.000009181 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 DE= -9.12D-07 DEPred=-5.72D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 1.11D-02 DXMaxT set to 1.78D-01 ITU= 0 1 0 1 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00155 0.00177 0.00237 0.00276 0.00422 Eigenvalues --- 0.00500 0.00583 0.00785 0.00840 0.00896 Eigenvalues --- 0.00981 0.01440 0.01699 0.01808 0.02029 Eigenvalues --- 0.02366 0.02619 0.02880 0.03064 0.03230 Eigenvalues --- 0.03703 0.03893 0.03971 0.04168 0.04261 Eigenvalues --- 0.04369 0.04400 0.04599 0.04722 0.04843 Eigenvalues --- 0.04933 0.04976 0.05070 0.05081 0.05103 Eigenvalues --- 0.05166 0.05313 0.05340 0.05557 0.05595 Eigenvalues --- 0.05607 0.05636 0.05663 0.05802 0.05908 Eigenvalues --- 0.05988 0.06092 0.06288 0.06377 0.06602 Eigenvalues --- 0.06724 0.07006 0.07575 0.07749 0.07990 Eigenvalues --- 0.08056 0.08202 0.08315 0.08711 0.08929 Eigenvalues --- 0.08999 0.09162 0.09697 0.09770 0.09937 Eigenvalues --- 0.10034 0.10417 0.10763 0.10876 0.10923 Eigenvalues --- 0.11057 0.11528 0.12052 0.12385 0.12796 Eigenvalues --- 0.13863 0.14993 0.15665 0.15771 0.15845 Eigenvalues --- 0.15941 0.15956 0.15995 0.16017 0.16057 Eigenvalues --- 0.16086 0.16202 0.16469 0.16930 0.18277 Eigenvalues --- 0.19239 0.20200 0.20485 0.21118 0.21480 Eigenvalues --- 0.21831 0.22373 0.23053 0.23975 0.24281 Eigenvalues --- 0.24715 0.24797 0.25310 0.25661 0.25862 Eigenvalues --- 0.26198 0.26506 0.27055 0.27477 0.27732 Eigenvalues --- 0.28110 0.28932 0.29113 0.29448 0.29618 Eigenvalues --- 0.29967 0.30202 0.30584 0.31664 0.33159 Eigenvalues --- 0.33533 0.33711 0.33755 0.33780 0.33825 Eigenvalues --- 0.33852 0.33955 0.34004 0.34019 0.34036 Eigenvalues --- 0.34066 0.34083 0.34103 0.34111 0.34120 Eigenvalues --- 0.34143 0.34184 0.34212 0.34221 0.34277 Eigenvalues --- 0.34296 0.34341 0.34368 0.34565 0.34874 Eigenvalues --- 0.34983 0.35167 0.35784 0.36205 0.37992 Eigenvalues --- 0.50733 0.55964 0.86091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-7.01552457D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.97129 -0.01152 -0.02926 0.00868 0.06080 Iteration 1 RMS(Cart)= 0.00050829 RMS(Int)= 0.00000064 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000057 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00551 0.00005 0.00004 0.00011 0.00015 3.00566 R2 2.06083 -0.00001 -0.00002 0.00000 -0.00002 2.06081 R3 2.06900 0.00000 -0.00001 -0.00001 -0.00002 2.06899 R4 2.83346 0.00001 -0.00002 0.00000 -0.00001 2.83345 R5 3.01640 0.00003 0.00002 0.00008 0.00010 3.01650 R6 2.98371 0.00004 0.00009 0.00006 0.00014 2.98385 R7 2.07413 0.00000 0.00001 0.00000 0.00001 2.07414 R8 2.97724 0.00000 0.00003 -0.00006 -0.00002 2.97722 R9 2.93440 0.00000 0.00001 -0.00002 -0.00001 2.93439 R10 2.95736 0.00001 0.00003 0.00006 0.00008 2.95745 R11 2.86153 0.00002 0.00000 0.00010 0.00010 2.86163 R12 2.31365 0.00000 0.00000 0.00000 0.00001 2.31365 R13 2.05067 -0.00002 -0.00001 -0.00003 -0.00004 2.05063 R14 2.98122 0.00004 0.00003 0.00011 0.00014 2.98137 R15 2.07512 -0.00001 0.00000 -0.00003 -0.00003 2.07509 R16 2.53148 0.00003 0.00002 0.00001 0.00003 2.53150 R17 2.05043 0.00000 0.00001 0.00001 0.00002 2.05045 R18 2.06117 0.00000 0.00001 0.00000 0.00001 2.06118 R19 2.06088 0.00001 0.00000 0.00001 0.00002 2.06089 R20 2.06700 0.00000 0.00000 -0.00001 -0.00001 2.06699 R21 2.88591 0.00000 0.00002 -0.00004 -0.00002 2.88589 R22 2.91371 0.00000 -0.00002 0.00004 0.00002 2.91373 R23 2.07317 0.00000 0.00000 0.00001 0.00000 2.07317 R24 2.06521 0.00000 0.00000 0.00000 -0.00001 2.06520 R25 2.87780 0.00002 0.00003 0.00007 0.00010 2.87790 R26 2.87955 -0.00003 -0.00004 -0.00013 -0.00017 2.87939 R27 2.93448 0.00001 -0.00001 0.00002 0.00001 2.93449 R28 2.06879 0.00000 0.00000 0.00000 -0.00001 2.06879 R29 2.99205 0.00001 0.00001 0.00008 0.00009 2.99214 R30 2.96083 -0.00002 -0.00001 -0.00005 -0.00006 2.96077 R31 2.06345 0.00001 0.00000 0.00000 0.00001 2.06345 R32 2.06661 0.00000 0.00000 -0.00001 -0.00001 2.06660 R33 2.88257 -0.00001 -0.00002 -0.00003 -0.00005 2.88252 R34 2.07510 0.00000 0.00000 -0.00002 -0.00002 2.07508 R35 2.07012 0.00000 0.00000 0.00000 0.00000 2.07013 R36 2.06620 0.00000 0.00000 0.00000 0.00000 2.06619 R37 2.07400 0.00000 0.00000 0.00000 0.00000 2.07400 R38 2.05924 -0.00001 0.00000 0.00000 -0.00001 2.05923 R39 2.07125 0.00000 0.00000 0.00000 0.00000 2.07125 R40 2.93109 -0.00002 -0.00003 -0.00003 -0.00006 2.93104 R41 2.06829 0.00001 0.00001 0.00002 0.00002 2.06831 R42 2.07073 0.00000 0.00000 0.00000 0.00000 2.07073 R43 2.06046 -0.00001 -0.00001 -0.00003 -0.00004 2.06042 R44 2.89950 0.00000 -0.00002 0.00001 0.00000 2.89950 R45 2.04951 0.00000 0.00000 0.00001 0.00001 2.04952 R46 2.06946 0.00000 0.00000 -0.00001 -0.00002 2.06944 R47 2.07056 0.00000 0.00000 -0.00002 -0.00002 2.07054 R48 3.57182 0.00001 -0.00006 0.00009 0.00004 3.57185 R49 3.54452 -0.00001 0.00012 -0.00016 -0.00004 3.54449 R50 3.47273 0.00002 -0.00006 0.00010 0.00004 3.47277 R51 3.45346 0.00000 0.00001 0.00002 0.00003 3.45349 R52 2.87758 -0.00002 -0.00002 -0.00004 -0.00006 2.87752 R53 2.06728 0.00000 0.00000 -0.00001 -0.00001 2.06727 R54 2.06552 -0.00001 0.00001 -0.00003 -0.00002 2.06550 R55 2.06552 0.00000 0.00000 -0.00002 -0.00001 2.06551 R56 2.06700 0.00000 0.00000 -0.00001 0.00000 2.06700 A1 1.88807 0.00000 0.00002 -0.00007 -0.00005 1.88802 A2 1.87454 -0.00001 0.00001 -0.00005 -0.00004 1.87450 A3 1.99666 0.00002 0.00003 0.00008 0.00010 1.99676 A4 1.84914 0.00000 -0.00002 0.00008 0.00007 1.84921 A5 1.92247 -0.00001 -0.00006 -0.00001 -0.00006 1.92241 A6 1.92644 0.00000 0.00002 -0.00003 -0.00002 1.92643 A7 2.05812 -0.00001 -0.00006 0.00005 -0.00001 2.05811 A8 1.95359 0.00001 0.00003 -0.00005 -0.00002 1.95357 A9 1.83566 0.00001 0.00002 0.00000 0.00002 1.83568 A10 2.05870 0.00000 0.00000 0.00006 0.00006 2.05877 A11 1.74310 0.00001 0.00000 0.00007 0.00007 1.74317 A12 1.75185 -0.00002 0.00003 -0.00017 -0.00013 1.75172 A13 2.13730 0.00000 0.00001 0.00001 0.00002 2.13732 A14 1.87074 0.00002 -0.00003 0.00009 0.00006 1.87081 A15 1.92074 -0.00001 -0.00002 -0.00002 -0.00004 1.92070 A16 1.86125 -0.00002 0.00000 -0.00010 -0.00010 1.86115 A17 1.81398 0.00002 0.00001 0.00010 0.00011 1.81409 A18 1.83902 -0.00001 0.00004 -0.00012 -0.00008 1.83893 A19 2.15442 0.00001 -0.00002 0.00001 -0.00002 2.15440 A20 2.04449 0.00001 0.00004 0.00003 0.00007 2.04457 A21 2.07569 -0.00003 -0.00002 -0.00006 -0.00008 2.07562 A22 1.88380 -0.00001 -0.00004 -0.00006 -0.00010 1.88369 A23 2.12747 0.00003 0.00004 0.00010 0.00014 2.12761 A24 1.83495 -0.00001 -0.00001 -0.00005 -0.00006 1.83488 A25 1.88677 -0.00001 0.00004 -0.00008 -0.00003 1.88673 A26 1.85664 0.00001 0.00002 0.00008 0.00010 1.85674 A27 1.85741 -0.00001 -0.00004 0.00001 -0.00003 1.85738 A28 2.22283 0.00003 -0.00002 0.00009 0.00007 2.22290 A29 2.01136 -0.00001 0.00001 -0.00003 -0.00001 2.01135 A30 2.03603 -0.00002 0.00001 -0.00007 -0.00006 2.03598 A31 1.96631 0.00001 -0.00001 0.00002 0.00000 1.96632 A32 1.91729 0.00001 0.00002 0.00001 0.00004 1.91733 A33 1.91796 0.00000 0.00001 0.00002 0.00004 1.91800 A34 1.88246 -0.00001 0.00000 -0.00010 -0.00010 1.88236 A35 1.88241 0.00000 -0.00001 0.00005 0.00004 1.88246 A36 1.89567 -0.00001 -0.00001 -0.00002 -0.00003 1.89564 A37 1.94909 0.00000 0.00004 -0.00007 -0.00003 1.94907 A38 1.89020 0.00000 0.00000 0.00005 0.00005 1.89025 A39 1.95642 -0.00001 0.00004 -0.00013 -0.00009 1.95633 A40 1.88961 0.00000 -0.00003 0.00003 0.00001 1.88961 A41 1.90606 0.00000 -0.00004 0.00010 0.00007 1.90612 A42 1.86953 0.00000 -0.00002 0.00002 0.00001 1.86954 A43 2.22834 0.00000 0.00000 0.00006 0.00006 2.22840 A44 2.11714 0.00001 0.00005 0.00011 0.00016 2.11730 A45 1.85475 -0.00001 -0.00003 -0.00004 -0.00007 1.85468 A46 1.80421 0.00003 0.00001 0.00002 0.00002 1.80423 A47 1.92762 0.00000 0.00003 0.00001 0.00004 1.92766 A48 2.03408 -0.00001 -0.00004 -0.00011 -0.00015 2.03392 A49 1.98700 0.00000 0.00004 0.00010 0.00014 1.98714 A50 1.76788 -0.00002 -0.00005 -0.00001 -0.00006 1.76783 A51 1.93589 0.00001 0.00001 0.00000 0.00001 1.93590 A52 1.78477 0.00001 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-3.13454 0.00000 0.00009 -0.00059 -0.00050 -3.13504 D159 -1.02773 -0.00001 0.00005 -0.00072 -0.00066 -1.02839 D160 1.02837 0.00000 0.00009 -0.00054 -0.00045 1.02792 D161 -2.10108 -0.00001 0.00102 -0.00038 0.00064 -2.10045 D162 1.98194 0.00000 0.00101 -0.00030 0.00071 1.98264 D163 -0.04356 0.00001 0.00118 -0.00047 0.00071 -0.04286 D164 2.62150 0.00001 -0.00083 0.00016 -0.00067 2.62083 D165 -1.56059 0.00000 -0.00082 0.00013 -0.00069 -1.56128 D166 0.45035 -0.00001 -0.00101 0.00029 -0.00072 0.44963 D167 -0.49196 -0.00001 -0.00096 0.00052 -0.00044 -0.49240 D168 -2.59587 0.00000 -0.00091 0.00053 -0.00038 -2.59625 D169 1.62405 -0.00001 -0.00093 0.00046 -0.00047 1.62357 D170 -0.81325 0.00000 0.00047 0.00002 0.00049 -0.81276 D171 1.30499 0.00000 0.00044 0.00019 0.00062 1.30562 D172 -2.90566 0.00001 0.00049 0.00011 0.00060 -2.90506 D173 0.86199 0.00000 0.00031 -0.00035 -0.00004 0.86195 D174 -1.24750 -0.00001 0.00030 -0.00050 -0.00021 -1.24770 D175 2.90745 -0.00001 0.00025 -0.00039 -0.00014 2.90731 D176 2.91601 0.00000 0.00019 -0.00026 -0.00006 2.91595 D177 0.80652 -0.00001 0.00018 -0.00041 -0.00023 0.80630 D178 -1.32171 0.00000 0.00013 -0.00029 -0.00016 -1.32187 D179 -1.24142 0.00000 0.00027 -0.00021 0.00006 -1.24137 D180 2.93228 0.00000 0.00026 -0.00036 -0.00011 2.93217 D181 0.80404 0.00000 0.00021 -0.00025 -0.00004 0.80400 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.004151 0.001800 NO RMS Displacement 0.000508 0.001200 YES Predicted change in Energy=-1.390863D-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 0.223967 -0.324004 1.781182 2 6 0 0.941961 0.801688 0.916844 3 1 0 0.633650 -1.291161 1.487864 4 1 0 0.521170 -0.175206 2.824374 5 6 0 0.029612 1.933554 0.257637 6 6 0 -1.227197 1.595827 -0.630334 7 6 0 -1.398618 0.285540 -1.369854 8 6 0 -1.270545 -0.338357 1.661094 9 6 0 -0.471947 2.846951 1.408883 10 6 0 2.828209 1.312142 -0.774003 11 8 0 -2.023666 2.502016 -0.838773 12 6 0 -2.017374 -1.151318 0.902210 13 1 0 -0.528727 -0.329962 -1.164926 14 6 0 -2.685430 -0.609832 -1.192453 15 1 0 -1.779798 0.502113 2.121101 16 6 0 -2.140903 -2.055904 -1.346609 17 6 0 1.826938 2.108819 -1.607635 18 6 0 0.899609 2.858897 -0.656754 19 1 0 1.263269 1.445577 -2.277102 20 1 0 2.359691 2.819756 -2.248561 21 1 0 0.225665 3.532913 -1.192468 22 1 0 1.519118 3.490187 -0.006972 23 6 0 -1.550854 -2.342682 0.076197 24 1 0 -3.443813 -0.340837 -1.934737 25 6 0 -4.464450 -1.704775 0.309149 26 1 0 -2.930615 -2.761634 -1.612349 27 1 0 -1.378017 -2.122420 -2.127339 28 1 0 -0.465704 -2.440053 0.055997 29 1 0 -1.952105 -3.274746 0.490448 30 6 0 -3.312025 -0.667822 0.260502 31 6 0 -3.911406 0.638915 0.796605 32 1 0 -4.916220 -1.698603 1.306047 33 1 0 -5.245476 -1.438448 -0.411829 34 1 0 -4.156339 -2.730087 0.102709 35 1 0 -3.222613 1.476322 0.820786 36 1 0 -4.762338 0.935660 0.174428 37 1 0 -4.285617 0.482016 1.814384 38 1 0 -1.347943 0.548666 -2.434746 39 6 0 2.131986 0.217377 0.059159 40 1 0 1.500099 1.408204 1.641635 41 1 0 3.329032 2.002839 -0.084303 42 1 0 3.605124 0.854582 -1.391564 43 16 0 1.701044 -1.198611 -1.116387 44 16 0 3.368589 -0.479318 1.285346 45 6 0 2.819594 -2.486710 -0.433136 46 6 0 4.020760 -1.793011 0.195080 47 1 0 3.115999 -3.130501 -1.266449 48 1 0 2.283823 -3.086321 0.307203 49 1 0 4.677867 -1.367358 -0.567626 50 1 0 4.599633 -2.479378 0.819757 51 1 0 -1.116614 2.319668 2.113204 52 1 0 -1.038984 3.683054 0.998082 53 1 0 0.380648 3.244142 1.967206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715755 0.2006305 0.1650960 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 2575.0775733168 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 = 2574.9951279336 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 -0.000035 -0.000013 0.000024 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 3.30D-15 for 2858 1508. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.71D-15 for 1987 57. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85978369 A.U. after 6 cycles NFock= 6 Conv=0.95D-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 0.000004370 0.000004311 0.000009118 2 6 -0.000017649 0.000001535 -0.000015577 3 1 -0.000000963 0.000000822 -0.000000898 4 1 0.000001154 -0.000003602 -0.000001860 5 6 -0.000005178 -0.000002661 0.000010648 6 6 -0.000003621 -0.000013855 -0.000008596 7 6 0.000005052 0.000020736 0.000000463 8 6 0.000003613 -0.000002322 -0.000005647 9 6 0.000003408 0.000001015 0.000002032 10 6 -0.000003485 0.000000231 -0.000000830 11 8 0.000000433 0.000003642 0.000005904 12 6 -0.000014794 0.000008208 -0.000001572 13 1 0.000002433 -0.000001567 -0.000000679 14 6 -0.000003402 -0.000018740 0.000009185 15 1 -0.000006919 -0.000000119 0.000002226 16 6 -0.000002948 0.000008084 -0.000005440 17 6 -0.000007530 0.000005508 -0.000005563 18 6 -0.000001899 -0.000004915 -0.000001868 19 1 -0.000002244 -0.000000512 0.000002286 20 1 -0.000002697 -0.000001373 0.000000895 21 1 -0.000003947 0.000002388 0.000002348 22 1 -0.000004539 0.000001970 0.000002609 23 6 0.000016239 -0.000023608 -0.000008142 24 1 0.000003176 0.000003711 -0.000000282 25 6 0.000004194 0.000002779 0.000002853 26 1 0.000007015 -0.000001544 0.000004946 27 1 0.000003630 -0.000003602 -0.000000145 28 1 0.000000538 0.000003520 0.000002518 29 1 -0.000003073 0.000006154 0.000000597 30 6 0.000021113 0.000007762 0.000006458 31 6 0.000000029 -0.000006624 0.000003151 32 1 0.000003742 0.000001191 -0.000000705 33 1 0.000006710 0.000000085 0.000007450 34 1 0.000001609 -0.000004590 0.000005871 35 1 0.000003762 0.000002514 -0.000000078 36 1 0.000003309 0.000000645 0.000004238 37 1 0.000001290 0.000002179 0.000000402 38 1 -0.000001983 -0.000002943 0.000005207 39 6 0.000012505 0.000004051 -0.000001930 40 1 -0.000005403 0.000002305 -0.000001827 41 1 -0.000004192 -0.000000794 -0.000001928 42 1 -0.000000786 0.000004215 -0.000001469 43 16 -0.000009729 -0.000005821 -0.000006925 44 16 -0.000006571 -0.000007438 0.000003541 45 6 0.000012600 0.000009023 -0.000000864 46 6 -0.000003122 -0.000009820 -0.000008799 47 1 -0.000001647 -0.000001730 -0.000007084 48 1 0.000000975 -0.000000175 -0.000002115 49 1 -0.000001997 -0.000003095 -0.000005167 50 1 0.000000972 0.000004692 -0.000005443 51 1 0.000001109 0.000004561 0.000004820 52 1 -0.000000910 -0.000001032 0.000001199 53 1 -0.000003749 0.000004642 0.000000466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023608 RMS 0.000006158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017441 RMS 0.000003041 Search for a local minimum. Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 12 13 14 15 DE= -6.05D-08 DEPred=-1.39D-07 R= 4.35D-01 Trust test= 4.35D-01 RLast= 6.38D-03 DXMaxT set to 1.78D-01 ITU= 0 0 1 0 1 1 0 1 -1 -1 0 0 -1 1 0 Eigenvalues --- 0.00153 0.00166 0.00238 0.00274 0.00421 Eigenvalues --- 0.00498 0.00575 0.00787 0.00840 0.00914 Eigenvalues --- 0.00961 0.01437 0.01697 0.01805 0.02024 Eigenvalues --- 0.02307 0.02620 0.02882 0.03067 0.03261 Eigenvalues --- 0.03692 0.03871 0.03988 0.04213 0.04260 Eigenvalues --- 0.04371 0.04413 0.04576 0.04726 0.04837 Eigenvalues --- 0.04903 0.04989 0.05071 0.05095 0.05128 Eigenvalues --- 0.05171 0.05314 0.05360 0.05566 0.05583 Eigenvalues --- 0.05603 0.05623 0.05642 0.05799 0.05903 Eigenvalues --- 0.05984 0.06084 0.06298 0.06387 0.06606 Eigenvalues --- 0.06730 0.07013 0.07578 0.07743 0.07972 Eigenvalues --- 0.08058 0.08174 0.08346 0.08710 0.08968 Eigenvalues --- 0.09002 0.09168 0.09709 0.09765 0.09928 Eigenvalues --- 0.10074 0.10391 0.10838 0.10916 0.10923 Eigenvalues --- 0.11069 0.11537 0.12060 0.12374 0.12764 Eigenvalues --- 0.13896 0.14955 0.15525 0.15764 0.15792 Eigenvalues --- 0.15939 0.15960 0.15971 0.16015 0.16069 Eigenvalues --- 0.16107 0.16300 0.16472 0.16873 0.18293 Eigenvalues --- 0.19165 0.20054 0.20370 0.21117 0.21511 Eigenvalues --- 0.21843 0.22709 0.23093 0.24005 0.24282 Eigenvalues --- 0.24688 0.24813 0.25294 0.25624 0.25841 Eigenvalues --- 0.26191 0.26487 0.26990 0.27483 0.28083 Eigenvalues --- 0.28204 0.28864 0.29049 0.29441 0.29588 Eigenvalues --- 0.29954 0.30433 0.30535 0.31829 0.33156 Eigenvalues --- 0.33563 0.33714 0.33753 0.33787 0.33828 Eigenvalues --- 0.33879 0.33953 0.34008 0.34017 0.34034 Eigenvalues --- 0.34068 0.34090 0.34103 0.34110 0.34123 Eigenvalues --- 0.34147 0.34182 0.34209 0.34252 0.34293 Eigenvalues --- 0.34300 0.34344 0.34424 0.34538 0.34887 Eigenvalues --- 0.35060 0.35167 0.35787 0.36218 0.39021 Eigenvalues --- 0.50747 0.56515 0.86091 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.82141174D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.00683 0.02790 -0.03131 -0.00623 0.00282 Iteration 1 RMS(Cart)= 0.00017010 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00566 0.00000 0.00000 0.00002 0.00002 3.00568 R2 2.06081 0.00000 0.00000 0.00000 -0.00001 2.06081 R3 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R4 2.83345 -0.00001 0.00000 -0.00002 -0.00002 2.83343 R5 3.01650 -0.00001 0.00000 -0.00002 -0.00002 3.01648 R6 2.98385 0.00000 0.00002 0.00002 0.00003 2.98389 R7 2.07414 0.00000 0.00000 0.00000 0.00000 2.07415 R8 2.97722 -0.00001 0.00000 -0.00001 -0.00002 2.97720 R9 2.93439 0.00000 0.00000 -0.00001 -0.00001 2.93438 R10 2.95745 0.00000 0.00000 -0.00001 0.00000 2.95744 R11 2.86163 0.00000 0.00000 0.00001 0.00001 2.86164 R12 2.31365 0.00000 0.00000 0.00000 -0.00001 2.31365 R13 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R14 2.98137 -0.00001 0.00001 -0.00001 -0.00001 2.98136 R15 2.07509 0.00000 0.00000 0.00001 0.00001 2.07509 R16 2.53150 0.00000 0.00000 -0.00001 -0.00001 2.53150 R17 2.05045 0.00000 0.00000 0.00001 0.00001 2.05046 R18 2.06118 0.00000 0.00000 0.00001 0.00001 2.06119 R19 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R20 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R21 2.88589 0.00000 0.00000 0.00000 0.00000 2.88589 R22 2.91373 -0.00001 0.00000 -0.00002 -0.00002 2.91371 R23 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R24 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R25 2.87790 0.00000 0.00000 0.00002 0.00002 2.87793 R26 2.87939 -0.00002 -0.00001 -0.00007 -0.00007 2.87931 R27 2.93449 0.00000 0.00000 -0.00001 -0.00001 2.93448 R28 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06878 R29 2.99214 0.00000 0.00001 0.00001 0.00002 2.99216 R30 2.96077 0.00000 0.00000 -0.00001 -0.00001 2.96076 R31 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 R32 2.06660 0.00000 0.00000 0.00001 0.00001 2.06661 R33 2.88252 0.00000 0.00000 -0.00001 -0.00001 2.88251 R34 2.07508 0.00000 0.00000 0.00001 0.00001 2.07509 R35 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R36 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R37 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R38 2.05923 0.00000 0.00000 -0.00001 -0.00001 2.05922 R39 2.07125 0.00000 0.00000 0.00001 0.00001 2.07127 R40 2.93104 0.00000 0.00000 0.00000 0.00000 2.93104 R41 2.06831 0.00000 0.00000 0.00000 0.00001 2.06832 R42 2.07073 0.00000 0.00000 -0.00001 0.00000 2.07072 R43 2.06042 0.00000 0.00000 0.00000 0.00000 2.06042 R44 2.89950 0.00000 -0.00001 0.00001 0.00000 2.89950 R45 2.04952 0.00000 0.00000 0.00001 0.00001 2.04953 R46 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R47 2.07054 0.00000 0.00000 0.00000 0.00000 2.07055 R48 3.57185 0.00000 0.00001 0.00001 0.00001 3.57187 R49 3.54449 -0.00001 -0.00001 -0.00006 -0.00007 3.54442 R50 3.47277 0.00001 0.00001 0.00005 0.00005 3.47283 R51 3.45349 0.00000 0.00000 -0.00001 -0.00001 3.45349 R52 2.87752 0.00000 0.00000 -0.00001 -0.00001 2.87751 R53 2.06727 0.00000 0.00000 -0.00001 -0.00001 2.06726 R54 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R55 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R56 2.06700 0.00000 0.00000 0.00001 0.00001 2.06701 A1 1.88802 0.00000 -0.00001 0.00001 0.00001 1.88802 A2 1.87450 0.00000 0.00000 -0.00002 -0.00002 1.87448 A3 1.99676 -0.00001 0.00000 -0.00002 -0.00002 1.99674 A4 1.84921 0.00000 0.00001 0.00001 0.00001 1.84922 A5 1.92241 0.00000 0.00000 -0.00001 -0.00002 1.92239 A6 1.92643 0.00001 0.00000 0.00004 0.00004 1.92646 A7 2.05811 0.00000 0.00000 0.00002 0.00002 2.05813 A8 1.95357 0.00000 0.00001 -0.00004 -0.00003 1.95354 A9 1.83568 0.00000 0.00000 0.00000 0.00000 1.83568 A10 2.05877 0.00000 0.00001 -0.00001 0.00000 2.05876 A11 1.74317 0.00000 -0.00001 0.00001 -0.00001 1.74316 A12 1.75172 0.00000 0.00000 0.00003 0.00003 1.75174 A13 2.13732 0.00000 0.00000 0.00003 0.00003 2.13735 A14 1.87081 -0.00001 0.00000 -0.00006 -0.00007 1.87074 A15 1.92070 0.00000 0.00000 -0.00001 -0.00001 1.92069 A16 1.86115 0.00001 0.00000 0.00006 0.00006 1.86121 A17 1.81409 -0.00001 0.00000 -0.00003 -0.00003 1.81407 A18 1.83893 0.00001 0.00001 0.00002 0.00003 1.83896 A19 2.15440 -0.00001 0.00000 -0.00003 -0.00003 2.15437 A20 2.04457 0.00001 0.00000 0.00003 0.00003 2.04460 A21 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 A22 1.88369 0.00000 0.00000 0.00000 0.00000 1.88369 A23 2.12761 0.00000 0.00001 0.00005 0.00005 2.12766 A24 1.83488 0.00000 0.00000 0.00000 0.00000 1.83488 A25 1.88673 0.00000 -0.00001 0.00000 0.00000 1.88673 A26 1.85674 0.00000 0.00000 0.00000 0.00000 1.85674 A27 1.85738 -0.00001 0.00000 -0.00006 -0.00006 1.85733 A28 2.22290 -0.00001 0.00000 -0.00002 -0.00002 2.22288 A29 2.01135 0.00001 0.00000 0.00005 0.00005 2.01139 A30 2.03598 0.00000 0.00000 -0.00003 -0.00003 2.03594 A31 1.96632 0.00000 0.00000 -0.00001 -0.00001 1.96630 A32 1.91733 0.00000 0.00000 0.00000 0.00000 1.91733 A33 1.91800 0.00000 0.00000 0.00002 0.00002 1.91802 A34 1.88236 0.00000 0.00000 0.00002 0.00002 1.88238 A35 1.88246 0.00000 0.00000 -0.00003 -0.00002 1.88243 A36 1.89564 0.00000 0.00000 0.00000 0.00000 1.89564 A37 1.94907 0.00000 0.00001 -0.00001 0.00000 1.94906 A38 1.89025 0.00000 0.00001 0.00000 0.00001 1.89026 A39 1.95633 0.00000 -0.00001 0.00003 0.00002 1.95634 A40 1.88961 0.00000 -0.00001 0.00001 0.00000 1.88961 A41 1.90612 0.00000 0.00000 -0.00003 -0.00003 1.90610 A42 1.86954 0.00000 0.00000 0.00000 0.00000 1.86954 A43 2.22840 0.00000 0.00000 0.00002 0.00002 2.22842 A44 2.11730 0.00000 0.00000 -0.00001 -0.00001 2.11729 A45 1.85468 0.00000 0.00000 0.00000 0.00000 1.85468 A46 1.80423 0.00000 -0.00001 -0.00002 -0.00003 1.80420 A47 1.92766 0.00000 0.00000 0.00002 0.00002 1.92769 A48 2.03392 -0.00001 0.00000 -0.00006 -0.00007 2.03386 A49 1.98714 0.00000 0.00000 0.00006 0.00006 1.98720 A50 1.76783 0.00000 0.00000 0.00000 0.00000 1.76783 A51 1.93590 0.00000 0.00000 0.00001 0.00001 1.93591 A52 1.78478 0.00000 0.00000 0.00000 0.00000 1.78479 A53 1.95241 0.00000 0.00000 0.00005 0.00005 1.95246 A54 1.95210 0.00000 0.00000 -0.00002 -0.00002 1.95208 A55 1.95527 0.00000 0.00001 -0.00001 0.00000 1.95527 A56 1.95461 0.00000 0.00000 0.00000 -0.00001 1.95461 A57 1.86655 0.00000 0.00000 -0.00002 -0.00002 1.86653 A58 1.89108 0.00000 0.00000 0.00000 0.00000 1.89108 A59 1.93293 0.00000 0.00000 -0.00002 -0.00002 1.93291 A60 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A61 1.94442 0.00000 0.00000 0.00000 -0.00001 1.94442 A62 1.91904 0.00000 0.00000 0.00003 0.00003 1.91907 A63 1.85972 0.00000 0.00000 0.00000 0.00000 1.85972 A64 1.99482 0.00000 0.00000 -0.00003 -0.00004 1.99478 A65 1.88400 0.00000 0.00000 -0.00002 -0.00002 1.88398 A66 1.88386 0.00000 0.00000 -0.00001 -0.00001 1.88384 A67 1.95242 0.00000 0.00000 0.00002 0.00002 1.95243 A68 1.88468 0.00000 0.00000 0.00003 0.00003 1.88471 A69 1.85816 0.00000 0.00000 0.00002 0.00002 1.85818 A70 1.80698 0.00000 0.00000 0.00000 0.00001 1.80699 A71 1.96602 0.00000 0.00000 0.00006 0.00006 1.96607 A72 1.92634 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-1.02867 D160 1.02792 0.00000 -0.00006 -0.00016 -0.00022 1.02770 D161 -2.10045 0.00000 -0.00011 -0.00018 -0.00029 -2.10074 D162 1.98264 0.00000 -0.00011 -0.00014 -0.00025 1.98239 D163 -0.04286 0.00000 -0.00010 -0.00014 -0.00024 -0.04309 D164 2.62083 0.00000 0.00008 0.00016 0.00024 2.62107 D165 -1.56128 0.00000 0.00009 0.00017 0.00026 -1.56102 D166 0.44963 0.00000 0.00008 0.00016 0.00023 0.44986 D167 -0.49240 0.00000 0.00009 0.00007 0.00016 -0.49225 D168 -2.59625 0.00000 0.00008 0.00011 0.00019 -2.59606 D169 1.62357 0.00000 0.00008 0.00009 0.00017 1.62375 D170 -0.81276 0.00000 -0.00003 -0.00013 -0.00015 -0.81292 D171 1.30562 0.00000 -0.00002 -0.00011 -0.00013 1.30548 D172 -2.90506 0.00000 -0.00002 -0.00008 -0.00011 -2.90516 D173 0.86195 0.00000 -0.00004 0.00002 -0.00002 0.86193 D174 -1.24770 0.00000 -0.00005 0.00000 -0.00005 -1.24775 D175 2.90731 0.00000 -0.00004 -0.00004 -0.00007 2.90724 D176 2.91595 0.00000 -0.00003 -0.00003 -0.00005 2.91590 D177 0.80630 0.00000 -0.00003 -0.00005 -0.00008 0.80621 D178 -1.32187 0.00000 -0.00002 -0.00009 -0.00011 -1.32198 D179 -1.24137 0.00000 -0.00003 0.00002 -0.00001 -1.24138 D180 2.93217 0.00000 -0.00003 -0.00001 -0.00004 2.93212 D181 0.80400 0.00000 -0.00003 -0.00005 -0.00007 0.80393 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000787 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.510071D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4994 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5963 -DE/DX = 0.0 ! ! R6 R(2,39) 1.579 -DE/DX = 0.0 ! ! R7 R(2,40) 1.0976 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5755 -DE/DX = 0.0 ! ! R9 R(5,9) 1.5528 -DE/DX = 0.0 ! ! R10 R(5,18) 1.565 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5143 -DE/DX = 0.0 ! ! R12 R(6,11) 1.2243 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5777 -DE/DX = 0.0 ! ! R15 R(7,38) 1.0981 -DE/DX = 0.0 ! ! R16 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(9,51) 1.0907 -DE/DX = 0.0 ! ! R19 R(9,52) 1.0906 -DE/DX = 0.0 ! ! R20 R(9,53) 1.0938 -DE/DX = 0.0 ! ! R21 R(10,17) 1.5271 -DE/DX = 0.0 ! ! R22 R(10,39) 1.5419 -DE/DX = 0.0 ! ! R23 R(10,41) 1.0971 -DE/DX = 0.0 ! ! R24 R(10,42) 1.0929 -DE/DX = 0.0 ! ! R25 R(12,23) 1.5229 -DE/DX = 0.0 ! ! R26 R(12,30) 1.5237 -DE/DX = 0.0 ! ! R27 R(14,16) 1.5529 -DE/DX = 0.0 ! ! R28 R(14,24) 1.0948 -DE/DX = 0.0 ! ! R29 R(14,30) 1.5834 -DE/DX = 0.0 ! ! R30 R(16,23) 1.5668 -DE/DX = 0.0 ! ! R31 R(16,26) 1.0919 -DE/DX = 0.0 ! ! R32 R(16,27) 1.0936 -DE/DX = 0.0 ! ! R33 R(17,18) 1.5254 -DE/DX = 0.0 ! ! R34 R(17,19) 1.0981 -DE/DX = 0.0 ! ! R35 R(17,20) 1.0955 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0934 -DE/DX = 0.0 ! ! R37 R(18,22) 1.0975 -DE/DX = 0.0 ! ! R38 R(23,28) 1.0897 -DE/DX = 0.0 ! ! R39 R(23,29) 1.0961 -DE/DX = 0.0 ! ! R40 R(25,30) 1.551 -DE/DX = 0.0 ! ! R41 R(25,32) 1.0945 -DE/DX = 0.0 ! ! R42 R(25,33) 1.0958 -DE/DX = 0.0 ! ! R43 R(25,34) 1.0903 -DE/DX = 0.0 ! ! R44 R(30,31) 1.5343 -DE/DX = 0.0 ! ! R45 R(31,35) 1.0846 -DE/DX = 0.0 ! ! R46 R(31,36) 1.0951 -DE/DX = 0.0 ! ! R47 R(31,37) 1.0957 -DE/DX = 0.0 ! ! R48 R(39,43) 1.8901 -DE/DX = 0.0 ! ! R49 R(39,44) 1.8757 -DE/DX = 0.0 ! ! R50 R(43,45) 1.8377 -DE/DX = 0.0 ! ! R51 R(44,46) 1.8275 -DE/DX = 0.0 ! ! R52 R(45,46) 1.5227 -DE/DX = 0.0 ! ! R53 R(45,47) 1.094 -DE/DX = 0.0 ! ! R54 R(45,48) 1.093 -DE/DX = 0.0 ! ! R55 R(46,49) 1.093 -DE/DX = 0.0 ! ! R56 R(46,50) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.401 -DE/DX = 0.0 ! ! A3 A(2,1,8) 114.406 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9517 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.1461 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.3761 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.921 -DE/DX = 0.0 ! ! A8 A(1,2,39) 111.9314 -DE/DX = 0.0 ! ! A9 A(1,2,40) 105.1765 -DE/DX = 0.0 ! ! A10 A(5,2,39) 117.9586 -DE/DX = 0.0 ! ! A11 A(5,2,40) 99.8761 -DE/DX = 0.0 ! ! A12 A(39,2,40) 100.3659 -DE/DX = 0.0 ! ! A13 A(2,5,6) 122.4596 -DE/DX = 0.0 ! ! A14 A(2,5,9) 107.1894 -DE/DX = 0.0 ! ! A15 A(2,5,18) 110.0482 -DE/DX = 0.0 ! ! A16 A(6,5,9) 106.636 -DE/DX = 0.0 ! ! A17 A(6,5,18) 103.9398 -DE/DX = 0.0 ! ! A18 A(9,5,18) 105.3631 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.438 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.1451 -DE/DX = 0.0 ! ! A21 A(7,6,11) 118.924 -DE/DX = 0.0 ! ! A22 A(6,7,13) 107.9277 -DE/DX = 0.0 ! ! A23 A(6,7,14) 121.903 -DE/DX = 0.0 ! ! A24 A(6,7,38) 105.1311 -DE/DX = 0.0 ! ! A25 A(13,7,14) 108.1017 -DE/DX = 0.0 ! ! A26 A(13,7,38) 106.3832 -DE/DX = 0.0 ! ! A27 A(14,7,38) 106.4201 -DE/DX = 0.0 ! ! A28 A(1,8,12) 127.3628 -DE/DX = 0.0 ! ! A29 A(1,8,15) 115.2416 -DE/DX = 0.0 ! ! A30 A(12,8,15) 116.6528 -DE/DX = 0.0 ! ! A31 A(5,9,51) 112.6618 -DE/DX = 0.0 ! ! A32 A(5,9,52) 109.8548 -DE/DX = 0.0 ! ! A33 A(5,9,53) 109.8932 -DE/DX = 0.0 ! ! A34 A(51,9,52) 107.8515 -DE/DX = 0.0 ! ! A35 A(51,9,53) 107.8568 -DE/DX = 0.0 ! ! A36 A(52,9,53) 108.6122 -DE/DX = 0.0 ! ! A37 A(17,10,39) 111.6733 -DE/DX = 0.0 ! ! A38 A(17,10,41) 108.3033 -DE/DX = 0.0 ! ! A39 A(17,10,42) 112.0892 -DE/DX = 0.0 ! ! A40 A(39,10,41) 108.2668 -DE/DX = 0.0 ! ! A41 A(39,10,42) 109.2127 -DE/DX = 0.0 ! ! A42 A(41,10,42) 107.1166 -DE/DX = 0.0 ! ! A43 A(8,12,23) 127.678 -DE/DX = 0.0 ! ! A44 A(8,12,30) 121.3122 -DE/DX = 0.0 ! ! A45 A(23,12,30) 106.2655 -DE/DX = 0.0 ! ! A46 A(7,14,16) 103.375 -DE/DX = 0.0 ! ! A47 A(7,14,24) 110.4468 -DE/DX = 0.0 ! ! A48 A(7,14,30) 116.5351 -DE/DX = 0.0 ! ! A49 A(16,14,24) 113.8548 -DE/DX = 0.0 ! ! A50 A(16,14,30) 101.2889 -DE/DX = 0.0 ! ! A51 A(24,14,30) 110.9189 -DE/DX = 0.0 ! ! A52 A(14,16,23) 102.2606 -DE/DX = 0.0 ! ! A53 A(14,16,26) 111.8649 -DE/DX = 0.0 ! ! A54 A(14,16,27) 111.8469 -DE/DX = 0.0 ! ! A55 A(23,16,26) 112.0288 -DE/DX = 0.0 ! ! A56 A(23,16,27) 111.9911 -DE/DX = 0.0 ! ! A57 A(26,16,27) 106.9455 -DE/DX = 0.0 ! ! A58 A(10,17,18) 108.3508 -DE/DX = 0.0 ! ! A59 A(10,17,19) 110.7485 -DE/DX = 0.0 ! ! A60 A(10,17,20) 109.8206 -DE/DX = 0.0 ! ! A61 A(18,17,19) 111.4073 -DE/DX = 0.0 ! ! A62 A(18,17,20) 109.9531 -DE/DX = 0.0 ! ! A63 A(19,17,20) 106.5543 -DE/DX = 0.0 ! ! A64 A(5,18,17) 114.2947 -DE/DX = 0.0 ! ! A65 A(5,18,21) 107.9452 -DE/DX = 0.0 ! ! A66 A(5,18,22) 107.937 -DE/DX = 0.0 ! ! A67 A(17,18,21) 111.8652 -DE/DX = 0.0 ! ! A68 A(17,18,22) 107.9844 -DE/DX = 0.0 ! ! A69 A(21,18,22) 106.4648 -DE/DX = 0.0 ! ! A70 A(12,23,16) 103.5324 -DE/DX = 0.0 ! ! A71 A(12,23,28) 112.6444 -DE/DX = 0.0 ! ! A72 A(12,23,29) 110.3713 -DE/DX = 0.0 ! ! A73 A(16,23,28) 111.9967 -DE/DX = 0.0 ! ! A74 A(16,23,29) 111.1616 -DE/DX = 0.0 ! ! A75 A(28,23,29) 107.1921 -DE/DX = 0.0 ! ! A76 A(30,25,32) 109.3586 -DE/DX = 0.0 ! ! A77 A(30,25,33) 110.2705 -DE/DX = 0.0 ! ! A78 A(30,25,34) 114.3801 -DE/DX = 0.0 ! ! A79 A(32,25,33) 107.6807 -DE/DX = 0.0 ! ! A80 A(32,25,34) 107.1213 -DE/DX = 0.0 ! ! A81 A(33,25,34) 107.7818 -DE/DX = 0.0 ! ! A82 A(12,30,14) 93.5452 -DE/DX = 0.0 ! ! A83 A(12,30,25) 113.9511 -DE/DX = 0.0 ! ! A84 A(12,30,31) 117.0657 -DE/DX = 0.0 ! ! A85 A(14,30,25) 110.3222 -DE/DX = 0.0 ! ! A86 A(14,30,31) 116.3607 -DE/DX = 0.0 ! ! A87 A(25,30,31) 105.5555 -DE/DX = 0.0 ! ! A88 A(30,31,35) 114.6627 -DE/DX = 0.0 ! ! A89 A(30,31,36) 109.6218 -DE/DX = 0.0 ! ! A90 A(30,31,37) 109.6345 -DE/DX = 0.0 ! ! A91 A(35,31,36) 107.2733 -DE/DX = 0.0 ! ! A92 A(35,31,37) 107.8639 -DE/DX = 0.0 ! ! A93 A(36,31,37) 107.5279 -DE/DX = 0.0 ! ! A94 A(2,39,10) 111.7821 -DE/DX = 0.0 ! ! A95 A(2,39,43) 116.3095 -DE/DX = 0.0 ! ! A96 A(2,39,44) 106.2145 -DE/DX = 0.0 ! ! A97 A(10,39,43) 107.385 -DE/DX = 0.0 ! ! A98 A(10,39,44) 108.6195 -DE/DX = 0.0 ! ! A99 A(43,39,44) 106.1787 -DE/DX = 0.0 ! ! A100 A(39,43,45) 98.922 -DE/DX = 0.0 ! ! A101 A(39,44,46) 96.4464 -DE/DX = 0.0 ! ! A102 A(43,45,46) 108.3127 -DE/DX = 0.0 ! ! A103 A(43,45,47) 107.1094 -DE/DX = 0.0 ! ! A104 A(43,45,48) 109.7546 -DE/DX = 0.0 ! ! A105 A(46,45,47) 111.6315 -DE/DX = 0.0 ! ! A106 A(46,45,48) 110.9246 -DE/DX = 0.0 ! ! A107 A(47,45,48) 109.0218 -DE/DX = 0.0 ! ! A108 A(44,46,45) 106.984 -DE/DX = 0.0 ! ! A109 A(44,46,49) 110.5422 -DE/DX = 0.0 ! ! A110 A(44,46,50) 107.4111 -DE/DX = 0.0 ! ! A111 A(45,46,49) 111.3312 -DE/DX = 0.0 ! ! A112 A(45,46,50) 111.5441 -DE/DX = 0.0 ! ! A113 A(49,46,50) 108.9485 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 134.3101 -DE/DX = 0.0 ! ! D2 D(3,1,2,39) -7.4445 -DE/DX = 0.0 ! ! D3 D(3,1,2,40) -115.5155 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -111.7346 -DE/DX = 0.0 ! ! D5 D(4,1,2,39) 106.5108 -DE/DX = 0.0 ! ! D6 D(4,1,2,40) -1.5602 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 11.1458 -DE/DX = 0.0 ! ! D8 D(8,1,2,39) -130.6087 -DE/DX = 0.0 ! ! D9 D(8,1,2,40) 121.3202 -DE/DX = 0.0 ! ! D10 D(2,1,8,12) 99.7495 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) -69.967 -DE/DX = 0.0 ! ! D12 D(3,1,8,12) -22.3452 -DE/DX = 0.0 ! ! D13 D(3,1,8,15) 167.9383 -DE/DX = 0.0 ! ! D14 D(4,1,8,12) -138.9951 -DE/DX = 0.0 ! ! D15 D(4,1,8,15) 51.2884 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -52.2096 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 71.2902 -DE/DX = 0.0 ! ! D18 D(1,2,5,18) -174.6244 -DE/DX = 0.0 ! ! D19 D(39,2,5,6) 87.2405 -DE/DX = 0.0 ! ! D20 D(39,2,5,9) -149.2597 -DE/DX = 0.0 ! ! D21 D(39,2,5,18) -35.1743 -DE/DX = 0.0 ! ! D22 D(40,2,5,6) -165.351 -DE/DX = 0.0 ! ! D23 D(40,2,5,9) -41.8512 -DE/DX = 0.0 ! ! D24 D(40,2,5,18) 72.2342 -DE/DX = 0.0 ! ! D25 D(1,2,39,10) -179.8271 -DE/DX = 0.0 ! ! D26 D(1,2,39,43) 56.3569 -DE/DX = 0.0 ! ! D27 D(1,2,39,44) -61.5146 -DE/DX = 0.0 ! ! D28 D(5,2,39,10) 38.4341 -DE/DX = 0.0 ! ! D29 D(5,2,39,43) -85.3819 -DE/DX = 0.0 ! ! D30 D(5,2,39,44) 156.7466 -DE/DX = 0.0 ! ! D31 D(40,2,39,10) -68.6932 -DE/DX = 0.0 ! ! D32 D(40,2,39,43) 167.4908 -DE/DX = 0.0 ! ! D33 D(40,2,39,44) 49.6193 -DE/DX = 0.0 ! ! D34 D(2,5,6,7) -24.0658 -DE/DX = 0.0 ! ! D35 D(2,5,6,11) 164.0905 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) -147.8187 -DE/DX = 0.0 ! ! D37 D(9,5,6,11) 40.3377 -DE/DX = 0.0 ! ! D38 D(18,5,6,7) 101.1386 -DE/DX = 0.0 ! ! D39 D(18,5,6,11) -70.7051 -DE/DX = 0.0 ! ! D40 D(2,5,9,51) -64.069 -DE/DX = 0.0 ! ! D41 D(2,5,9,52) 175.6685 -DE/DX = 0.0 ! ! D42 D(2,5,9,53) 56.2269 -DE/DX = 0.0 ! ! D43 D(6,5,9,51) 68.6789 -DE/DX = 0.0 ! ! D44 D(6,5,9,52) -51.5836 -DE/DX = 0.0 ! ! D45 D(6,5,9,53) -171.0252 -DE/DX = 0.0 ! ! D46 D(18,5,9,51) 178.7289 -DE/DX = 0.0 ! ! D47 D(18,5,9,52) 58.4664 -DE/DX = 0.0 ! ! D48 D(18,5,9,53) -60.9751 -DE/DX = 0.0 ! ! D49 D(2,5,18,17) 47.3815 -DE/DX = 0.0 ! ! D50 D(2,5,18,21) 172.5301 -DE/DX = 0.0 ! ! D51 D(2,5,18,22) -72.7631 -DE/DX = 0.0 ! ! D52 D(6,5,18,17) -85.4027 -DE/DX = 0.0 ! ! D53 D(6,5,18,21) 39.7458 -DE/DX = 0.0 ! ! D54 D(6,5,18,22) 154.4526 -DE/DX = 0.0 ! ! D55 D(9,5,18,17) 162.6282 -DE/DX = 0.0 ! ! D56 D(9,5,18,21) -72.2233 -DE/DX = 0.0 ! ! D57 D(9,5,18,22) 42.4835 -DE/DX = 0.0 ! ! D58 D(5,6,7,13) 0.2545 -DE/DX = 0.0 ! ! D59 D(5,6,7,14) 126.1329 -DE/DX = 0.0 ! ! D60 D(5,6,7,38) -112.9854 -DE/DX = 0.0 ! ! D61 D(11,6,7,13) 171.9613 -DE/DX = 0.0 ! ! D62 D(11,6,7,14) -62.1603 -DE/DX = 0.0 ! ! D63 D(11,6,7,38) 58.7213 -DE/DX = 0.0 ! ! D64 D(6,7,14,16) -146.9524 -DE/DX = 0.0 ! ! D65 D(6,7,14,24) 90.887 -DE/DX = 0.0 ! ! D66 D(6,7,14,30) -36.8538 -DE/DX = 0.0 ! ! D67 D(13,7,14,16) -21.1523 -DE/DX = 0.0 ! ! D68 D(13,7,14,24) -143.313 -DE/DX = 0.0 ! ! D69 D(13,7,14,30) 88.9463 -DE/DX = 0.0 ! ! D70 D(38,7,14,16) 92.7824 -DE/DX = 0.0 ! ! D71 D(38,7,14,24) -29.3782 -DE/DX = 0.0 ! ! D72 D(38,7,14,30) -157.119 -DE/DX = 0.0 ! ! D73 D(1,8,12,23) 6.2399 -DE/DX = 0.0 ! ! D74 D(1,8,12,30) -145.8883 -DE/DX = 0.0 ! ! D75 D(15,8,12,23) 175.8311 -DE/DX = 0.0 ! ! D76 D(15,8,12,30) 23.7028 -DE/DX = 0.0 ! ! D77 D(39,10,17,18) 64.5896 -DE/DX = 0.0 ! ! D78 D(39,10,17,19) -57.882 -DE/DX = 0.0 ! ! D79 D(39,10,17,20) -175.2959 -DE/DX = 0.0 ! ! D80 D(41,10,17,18) -54.5353 -DE/DX = 0.0 ! ! D81 D(41,10,17,19) -177.007 -DE/DX = 0.0 ! ! D82 D(41,10,17,20) 65.5791 -DE/DX = 0.0 ! ! D83 D(42,10,17,18) -172.4919 -DE/DX = 0.0 ! ! D84 D(42,10,17,19) 65.0365 -DE/DX = 0.0 ! ! D85 D(42,10,17,20) -52.3775 -DE/DX = 0.0 ! ! D86 D(17,10,39,2) -52.3002 -DE/DX = 0.0 ! ! D87 D(17,10,39,43) 76.4011 -DE/DX = 0.0 ! ! D88 D(17,10,39,44) -169.1688 -DE/DX = 0.0 ! ! D89 D(41,10,39,2) 66.8464 -DE/DX = 0.0 ! ! D90 D(41,10,39,43) -164.4523 -DE/DX = 0.0 ! ! D91 D(41,10,39,44) -50.0222 -DE/DX = 0.0 ! ! D92 D(42,10,39,2) -176.8426 -DE/DX = 0.0 ! ! D93 D(42,10,39,43) -48.1413 -DE/DX = 0.0 ! ! D94 D(42,10,39,44) 66.2888 -DE/DX = 0.0 ! ! D95 D(8,12,23,16) -127.6747 -DE/DX = 0.0 ! ! D96 D(8,12,23,28) -6.488 -DE/DX = 0.0 ! ! D97 D(8,12,23,29) 113.2833 -DE/DX = 0.0 ! ! D98 D(30,12,23,16) 27.7395 -DE/DX = 0.0 ! ! D99 D(30,12,23,28) 148.9262 -DE/DX = 0.0 ! ! D100 D(30,12,23,29) -91.3025 -DE/DX = 0.0 ! ! D101 D(8,12,30,14) 106.687 -DE/DX = 0.0 ! ! D102 D(8,12,30,25) -139.2167 -DE/DX = 0.0 ! ! D103 D(8,12,30,31) -15.4024 -DE/DX = 0.0 ! ! D104 D(23,12,30,14) -50.6426 -DE/DX = 0.0 ! ! D105 D(23,12,30,25) 63.4537 -DE/DX = 0.0 ! ! D106 D(23,12,30,31) -172.732 -DE/DX = 0.0 ! ! D107 D(7,14,16,23) 80.9034 -DE/DX = 0.0 ! ! D108 D(7,14,16,26) -159.0448 -DE/DX = 0.0 ! ! D109 D(7,14,16,27) -39.0952 -DE/DX = 0.0 ! ! D110 D(24,14,16,23) -159.2447 -DE/DX = 0.0 ! ! D111 D(24,14,16,26) -39.1929 -DE/DX = 0.0 ! ! D112 D(24,14,16,27) 80.7567 -DE/DX = 0.0 ! ! D113 D(30,14,16,23) -40.1425 -DE/DX = 0.0 ! ! D114 D(30,14,16,26) 79.9093 -DE/DX = 0.0 ! ! D115 D(30,14,16,27) -160.1411 -DE/DX = 0.0 ! ! D116 D(7,14,30,12) -56.4723 -DE/DX = 0.0 ! ! D117 D(7,14,30,25) -173.6453 -DE/DX = 0.0 ! ! D118 D(7,14,30,31) 66.1768 -DE/DX = 0.0 ! ! D119 D(16,14,30,12) 54.8332 -DE/DX = 0.0 ! ! D120 D(16,14,30,25) -62.3398 -DE/DX = 0.0 ! ! D121 D(16,14,30,31) 177.4822 -DE/DX = 0.0 ! ! D122 D(24,14,30,12) 176.0181 -DE/DX = 0.0 ! ! D123 D(24,14,30,25) 58.8451 -DE/DX = 0.0 ! ! D124 D(24,14,30,31) -61.3328 -DE/DX = 0.0 ! ! D125 D(14,16,23,12) 8.5755 -DE/DX = 0.0 ! ! D126 D(14,16,23,28) -113.0469 -DE/DX = 0.0 ! ! D127 D(14,16,23,29) 127.0717 -DE/DX = 0.0 ! ! D128 D(26,16,23,12) -111.3619 -DE/DX = 0.0 ! ! D129 D(26,16,23,28) 127.0157 -DE/DX = 0.0 ! ! D130 D(26,16,23,29) 7.1343 -DE/DX = 0.0 ! ! D131 D(27,16,23,12) 128.4734 -DE/DX = 0.0 ! ! D132 D(27,16,23,28) 6.851 -DE/DX = 0.0 ! ! D133 D(27,16,23,29) -113.0304 -DE/DX = 0.0 ! ! D134 D(10,17,18,5) -63.0222 -DE/DX = 0.0 ! ! D135 D(10,17,18,21) 173.9264 -DE/DX = 0.0 ! ! D136 D(10,17,18,22) 57.096 -DE/DX = 0.0 ! ! D137 D(19,17,18,5) 59.0473 -DE/DX = 0.0 ! ! D138 D(19,17,18,21) -64.0041 -DE/DX = 0.0 ! ! D139 D(19,17,18,22) 179.1655 -DE/DX = 0.0 ! ! D140 D(20,17,18,5) 176.9461 -DE/DX = 0.0 ! ! D141 D(20,17,18,21) 53.8946 -DE/DX = 0.0 ! ! D142 D(20,17,18,22) -62.9357 -DE/DX = 0.0 ! ! D143 D(32,25,30,12) 78.9231 -DE/DX = 0.0 ! ! D144 D(32,25,30,14) -177.387 -DE/DX = 0.0 ! ! D145 D(32,25,30,31) -50.9036 -DE/DX = 0.0 ! ! D146 D(33,25,30,12) -162.8525 -DE/DX = 0.0 ! ! D147 D(33,25,30,14) -59.1626 -DE/DX = 0.0 ! ! D148 D(33,25,30,31) 67.3209 -DE/DX = 0.0 ! ! D149 D(34,25,30,12) -41.1972 -DE/DX = 0.0 ! ! D150 D(34,25,30,14) 62.4927 -DE/DX = 0.0 ! ! D151 D(34,25,30,31) -171.0239 -DE/DX = 0.0 ! ! D152 D(12,30,31,35) 52.3906 -DE/DX = 0.0 ! ! D153 D(12,30,31,36) 173.0926 -DE/DX = 0.0 ! ! D154 D(12,30,31,37) -69.0893 -DE/DX = 0.0 ! ! D155 D(14,30,31,35) -56.9214 -DE/DX = 0.0 ! ! D156 D(14,30,31,36) 63.7806 -DE/DX = 0.0 ! ! D157 D(14,30,31,37) -178.4013 -DE/DX = 0.0 ! ! D158 D(25,30,31,35) -179.6245 -DE/DX = 0.0 ! ! D159 D(25,30,31,36) -58.9225 -DE/DX = 0.0 ! ! D160 D(25,30,31,37) 58.8957 -DE/DX = 0.0 ! ! D161 D(2,39,43,45) -120.3467 -DE/DX = 0.0 ! ! D162 D(10,39,43,45) 113.5971 -DE/DX = 0.0 ! ! D163 D(44,39,43,45) -2.4555 -DE/DX = 0.0 ! ! D164 D(2,39,44,46) 150.1628 -DE/DX = 0.0 ! ! D165 D(10,39,44,46) -89.4548 -DE/DX = 0.0 ! ! D166 D(43,39,44,46) 25.7618 -DE/DX = 0.0 ! ! D167 D(39,43,45,46) -28.2127 -DE/DX = 0.0 ! ! D168 D(39,43,45,47) -148.7539 -DE/DX = 0.0 ! ! D169 D(39,43,45,48) 93.0239 -DE/DX = 0.0 ! ! D170 D(39,44,46,45) -46.5678 -DE/DX = 0.0 ! ! D171 D(39,44,46,49) 74.8063 -DE/DX = 0.0 ! ! D172 D(39,44,46,50) -166.4475 -DE/DX = 0.0 ! ! D173 D(43,45,46,44) 49.3861 -DE/DX = 0.0 ! ! D174 D(43,45,46,49) -71.4881 -DE/DX = 0.0 ! ! D175 D(43,45,46,50) 166.5768 -DE/DX = 0.0 ! ! D176 D(47,45,46,44) 167.0717 -DE/DX = 0.0 ! ! D177 D(47,45,46,49) 46.1974 -DE/DX = 0.0 ! ! D178 D(47,45,46,50) -75.7376 -DE/DX = 0.0 ! ! D179 D(48,45,46,44) -71.125 -DE/DX = 0.0 ! ! D180 D(48,45,46,49) 168.0008 -DE/DX = 0.0 ! ! D181 D(48,45,46,50) 46.0657 -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 0.223967 -0.324004 1.781182 2 6 0 0.941961 0.801688 0.916844 3 1 0 0.633650 -1.291161 1.487864 4 1 0 0.521170 -0.175206 2.824374 5 6 0 0.029612 1.933554 0.257637 6 6 0 -1.227197 1.595827 -0.630334 7 6 0 -1.398618 0.285540 -1.369854 8 6 0 -1.270545 -0.338357 1.661094 9 6 0 -0.471947 2.846951 1.408883 10 6 0 2.828209 1.312142 -0.774003 11 8 0 -2.023666 2.502016 -0.838773 12 6 0 -2.017374 -1.151318 0.902210 13 1 0 -0.528727 -0.329962 -1.164926 14 6 0 -2.685430 -0.609832 -1.192453 15 1 0 -1.779798 0.502113 2.121101 16 6 0 -2.140903 -2.055904 -1.346609 17 6 0 1.826938 2.108819 -1.607635 18 6 0 0.899609 2.858897 -0.656754 19 1 0 1.263269 1.445577 -2.277102 20 1 0 2.359691 2.819756 -2.248561 21 1 0 0.225665 3.532913 -1.192468 22 1 0 1.519118 3.490187 -0.006972 23 6 0 -1.550854 -2.342682 0.076197 24 1 0 -3.443813 -0.340837 -1.934737 25 6 0 -4.464450 -1.704775 0.309149 26 1 0 -2.930615 -2.761634 -1.612349 27 1 0 -1.378017 -2.122420 -2.127339 28 1 0 -0.465704 -2.440053 0.055997 29 1 0 -1.952105 -3.274746 0.490448 30 6 0 -3.312025 -0.667822 0.260502 31 6 0 -3.911406 0.638915 0.796605 32 1 0 -4.916220 -1.698603 1.306047 33 1 0 -5.245476 -1.438448 -0.411829 34 1 0 -4.156339 -2.730087 0.102709 35 1 0 -3.222613 1.476322 0.820786 36 1 0 -4.762338 0.935660 0.174428 37 1 0 -4.285617 0.482016 1.814384 38 1 0 -1.347943 0.548666 -2.434746 39 6 0 2.131986 0.217377 0.059159 40 1 0 1.500099 1.408204 1.641635 41 1 0 3.329032 2.002839 -0.084303 42 1 0 3.605124 0.854582 -1.391564 43 16 0 1.701044 -1.198611 -1.116387 44 16 0 3.368589 -0.479318 1.285346 45 6 0 2.819594 -2.486710 -0.433136 46 6 0 4.020760 -1.793011 0.195080 47 1 0 3.115999 -3.130501 -1.266449 48 1 0 2.283823 -3.086321 0.307203 49 1 0 4.677867 -1.367358 -0.567626 50 1 0 4.599633 -2.479378 0.819757 51 1 0 -1.116614 2.319668 2.113204 52 1 0 -1.038984 3.683054 0.998082 53 1 0 0.380648 3.244142 1.967206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715755 0.2006305 0.1650960 ********************************************************************** 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 -- -88.87862 -88.87606 -19.13279 -10.27296 -10.26047 Alpha occ. eigenvalues -- -10.22654 -10.22547 -10.21202 -10.21185 -10.19695 Alpha occ. eigenvalues -- -10.19524 -10.18835 -10.18458 -10.18425 -10.18365 Alpha occ. eigenvalues -- -10.18237 -10.18122 -10.17783 -10.17621 -10.17221 Alpha occ. eigenvalues -- -10.17153 -10.16931 -10.16301 -7.93988 -7.93692 Alpha occ. eigenvalues -- -5.90498 -5.90205 -5.90155 -5.89853 -5.89435 Alpha occ. eigenvalues -- -5.89151 -1.03498 -0.86808 -0.85847 -0.82787 Alpha occ. eigenvalues -- -0.78541 -0.77531 -0.76110 -0.74971 -0.73488 Alpha occ. eigenvalues -- -0.72869 -0.69702 -0.67444 -0.67023 -0.65751 Alpha occ. eigenvalues -- -0.64434 -0.61483 -0.59671 -0.58932 -0.58682 Alpha occ. eigenvalues -- -0.54578 -0.53772 -0.50903 -0.49046 -0.48362 Alpha occ. eigenvalues -- -0.47995 -0.47408 -0.46607 -0.46060 -0.45069 Alpha occ. eigenvalues -- -0.44924 -0.43967 -0.43181 -0.42823 -0.41853 Alpha occ. eigenvalues -- -0.40858 -0.40587 -0.39940 -0.39593 -0.39305 Alpha occ. eigenvalues -- -0.38353 -0.37951 -0.37633 -0.37187 -0.36781 Alpha occ. eigenvalues -- -0.36317 -0.36005 -0.35626 -0.35388 -0.34444 Alpha occ. eigenvalues -- -0.33969 -0.33720 -0.33031 -0.32660 -0.32229 Alpha occ. eigenvalues -- -0.31687 -0.31056 -0.30453 -0.30020 -0.29330 Alpha occ. eigenvalues -- -0.28584 -0.23776 -0.23528 -0.22849 -0.22514 Alpha virt. eigenvalues -- -0.02365 -0.00470 0.02215 0.03446 0.05947 Alpha virt. eigenvalues -- 0.06690 0.08023 0.09072 0.09666 0.10106 Alpha virt. eigenvalues -- 0.11567 0.11624 0.12086 0.12538 0.12945 Alpha virt. eigenvalues -- 0.13869 0.14382 0.14635 0.15038 0.15155 Alpha virt. eigenvalues -- 0.15858 0.16846 0.17085 0.17493 0.17866 Alpha virt. eigenvalues -- 0.18305 0.18786 0.19145 0.19469 0.19668 Alpha virt. eigenvalues -- 0.19787 0.20481 0.20796 0.21247 0.21632 Alpha virt. eigenvalues -- 0.21995 0.22092 0.22781 0.23193 0.23473 Alpha virt. eigenvalues -- 0.23768 0.24080 0.24793 0.25635 0.26092 Alpha virt. eigenvalues -- 0.26964 0.27183 0.27864 0.28297 0.29465 Alpha virt. eigenvalues -- 0.30318 0.30958 0.31684 0.32576 0.34978 Alpha virt. eigenvalues -- 0.35517 0.38399 0.38745 0.39729 0.40284 Alpha virt. eigenvalues -- 0.41081 0.42114 0.44579 0.45266 0.46594 Alpha virt. eigenvalues -- 0.47249 0.48503 0.49352 0.50391 0.51097 Alpha virt. eigenvalues -- 0.52267 0.52745 0.54177 0.54464 0.55456 Alpha virt. eigenvalues -- 0.55944 0.57226 0.57504 0.58480 0.58631 Alpha virt. eigenvalues -- 0.58934 0.59690 0.60537 0.61241 0.61547 Alpha virt. eigenvalues -- 0.62633 0.62823 0.63893 0.64354 0.64794 Alpha virt. eigenvalues -- 0.65155 0.65890 0.66600 0.67373 0.68949 Alpha virt. eigenvalues -- 0.69307 0.70034 0.70101 0.70596 0.71959 Alpha virt. eigenvalues -- 0.72397 0.72759 0.74066 0.74945 0.75448 Alpha virt. eigenvalues -- 0.76174 0.78924 0.79114 0.80291 0.80465 Alpha virt. eigenvalues -- 0.81258 0.81639 0.81957 0.82541 0.83457 Alpha virt. eigenvalues -- 0.83671 0.84447 0.84984 0.85503 0.85750 Alpha virt. eigenvalues -- 0.86656 0.87082 0.87545 0.87828 0.88046 Alpha virt. eigenvalues -- 0.88367 0.88837 0.89305 0.89609 0.89985 Alpha virt. eigenvalues -- 0.90438 0.90735 0.90869 0.92148 0.92330 Alpha virt. eigenvalues -- 0.92547 0.93270 0.93425 0.94012 0.94630 Alpha virt. eigenvalues -- 0.95752 0.95851 0.96260 0.96854 0.97834 Alpha virt. eigenvalues -- 0.98376 0.98840 0.99859 1.00336 1.00866 Alpha virt. eigenvalues -- 1.01725 1.02326 1.03185 1.03781 1.05273 Alpha virt. eigenvalues -- 1.06329 1.06658 1.07740 1.09918 1.11336 Alpha virt. eigenvalues -- 1.12031 1.12489 1.14046 1.14829 1.15456 Alpha virt. eigenvalues -- 1.17208 1.19477 1.20846 1.22684 1.23357 Alpha virt. eigenvalues -- 1.24995 1.26970 1.27531 1.30273 1.30691 Alpha virt. eigenvalues -- 1.34383 1.37238 1.37555 1.40600 1.40777 Alpha virt. eigenvalues -- 1.41737 1.43131 1.44757 1.46471 1.46950 Alpha virt. eigenvalues -- 1.48871 1.49620 1.52033 1.52450 1.54610 Alpha virt. eigenvalues -- 1.56588 1.58166 1.58349 1.60022 1.60892 Alpha virt. eigenvalues -- 1.61925 1.62939 1.64477 1.65081 1.66468 Alpha virt. eigenvalues -- 1.68357 1.69559 1.70976 1.71559 1.72196 Alpha virt. eigenvalues -- 1.73067 1.73514 1.74483 1.76395 1.76858 Alpha virt. eigenvalues -- 1.77499 1.78929 1.79631 1.80693 1.82123 Alpha virt. eigenvalues -- 1.82795 1.83618 1.84465 1.85020 1.86218 Alpha virt. eigenvalues -- 1.87035 1.88144 1.88494 1.89606 1.90146 Alpha virt. eigenvalues -- 1.91267 1.92027 1.93043 1.93396 1.94078 Alpha virt. eigenvalues -- 1.94632 1.95470 1.96233 1.96891 1.97035 Alpha virt. eigenvalues -- 1.99319 1.99597 1.99848 2.00482 2.01662 Alpha virt. eigenvalues -- 2.03146 2.04421 2.05254 2.05505 2.05886 Alpha virt. eigenvalues -- 2.06284 2.06653 2.08428 2.09353 2.09580 Alpha virt. eigenvalues -- 2.11010 2.12341 2.12540 2.13346 2.13731 Alpha virt. eigenvalues -- 2.14286 2.14457 2.15108 2.15896 2.16324 Alpha virt. eigenvalues -- 2.17757 2.17936 2.19022 2.19379 2.20469 Alpha virt. eigenvalues -- 2.21988 2.22778 2.23368 2.24686 2.25218 Alpha virt. eigenvalues -- 2.27037 2.27922 2.29074 2.29204 2.30121 Alpha virt. eigenvalues -- 2.31034 2.31321 2.33788 2.34374 2.34815 Alpha virt. eigenvalues -- 2.36268 2.36885 2.38860 2.39010 2.39551 Alpha virt. eigenvalues -- 2.39974 2.41332 2.43117 2.43558 2.44305 Alpha virt. eigenvalues -- 2.45592 2.46839 2.47994 2.48772 2.49581 Alpha virt. eigenvalues -- 2.49951 2.51019 2.51697 2.53073 2.53292 Alpha virt. eigenvalues -- 2.54799 2.55283 2.55930 2.56956 2.58943 Alpha virt. eigenvalues -- 2.59870 2.60422 2.60722 2.63011 2.63576 Alpha virt. eigenvalues -- 2.64431 2.65673 2.66569 2.67519 2.68178 Alpha virt. eigenvalues -- 2.69012 2.69443 2.70273 2.70993 2.72052 Alpha virt. eigenvalues -- 2.72747 2.74674 2.75441 2.76308 2.77635 Alpha virt. eigenvalues -- 2.78209 2.79310 2.79640 2.80645 2.81170 Alpha virt. eigenvalues -- 2.81712 2.82209 2.82334 2.84396 2.85276 Alpha virt. eigenvalues -- 2.86278 2.86511 2.88174 2.88513 2.89326 Alpha virt. eigenvalues -- 2.90203 2.91403 2.91554 2.92729 2.93234 Alpha virt. eigenvalues -- 2.95030 2.95772 2.98374 3.00330 3.02379 Alpha virt. eigenvalues -- 3.04547 3.05993 3.07984 3.11080 3.13885 Alpha virt. eigenvalues -- 3.21889 3.22574 3.25047 3.26088 3.26821 Alpha virt. eigenvalues -- 3.28424 3.30693 3.32113 3.32782 3.34427 Alpha virt. eigenvalues -- 3.35107 3.36651 3.42282 3.43330 3.43968 Alpha virt. eigenvalues -- 3.44256 3.45098 3.45681 3.46539 3.47003 Alpha virt. eigenvalues -- 3.47949 3.48597 3.49778 3.50322 3.52031 Alpha virt. eigenvalues -- 3.55189 3.56510 3.57582 3.58252 3.59653 Alpha virt. eigenvalues -- 3.92839 4.00537 4.12542 4.21561 4.27933 Alpha virt. eigenvalues -- 4.34679 4.36438 4.41745 4.43566 4.46719 Alpha virt. eigenvalues -- 4.52793 4.55924 4.57344 4.58936 4.63173 Alpha virt. eigenvalues -- 4.67240 4.68411 4.76133 4.77615 4.82495 Alpha virt. eigenvalues -- 4.85365 4.92182 4.98144 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.208379 2 C -0.047881 3 H 0.116009 4 H 0.107523 5 C -0.036722 6 C 0.454083 7 C -0.243205 8 C -0.168039 9 C -0.317165 10 C -0.144198 11 O -0.511515 12 C 0.117840 13 H 0.111359 14 C -0.057645 15 H 0.085415 16 C -0.205159 17 C -0.199855 18 C -0.182995 19 H 0.108823 20 H 0.107265 21 H 0.112025 22 H 0.099916 23 C -0.232853 24 H 0.087937 25 C -0.317228 26 H 0.099248 27 H 0.103602 28 H 0.119104 29 H 0.107590 30 C 0.010757 31 C -0.328379 32 H 0.103845 33 H 0.103056 34 H 0.104719 35 H 0.115234 36 H 0.098352 37 H 0.096951 38 H 0.127611 39 C -0.302650 40 H 0.120405 41 H 0.113079 42 H 0.110527 43 S 0.088423 44 S 0.083484 45 C -0.340326 46 C -0.333733 47 H 0.156738 48 H 0.155892 49 H 0.157061 50 H 0.159098 51 H 0.108865 52 H 0.122808 53 H 0.103279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015153 2 C 0.072524 5 C -0.036722 6 C 0.454083 7 C -0.004235 8 C -0.082624 9 C 0.017788 10 C 0.079409 11 O -0.511515 12 C 0.117840 14 C 0.030293 16 C -0.002309 17 C 0.016233 18 C 0.028946 23 C -0.006159 25 C -0.005607 30 C 0.010757 31 C -0.017842 39 C -0.302650 43 S 0.088423 44 S 0.083484 45 C -0.027695 46 C -0.017573 Electronic spatial extent (au): = 7358.3509 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2556 Y= -2.9430 Z= -0.4501 Tot= 4.4117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.3176 YY= -152.0354 ZZ= -157.9891 XY= 1.7912 XZ= -3.8527 YZ= 3.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4631 YY= 1.7453 ZZ= -4.2084 XY= 1.7912 XZ= -3.8527 YZ= 3.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.6179 YYY= -33.9237 ZZZ= -9.7513 XYY= 51.7611 XXY= -50.9147 XXZ= -16.3599 XZZ= -6.0834 YZZ= 8.4449 YYZ= 2.8091 XYZ= -10.4917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5760.4011 YYYY= -2762.3837 ZZZZ= -1333.5651 XXXY= -136.2045 XXXZ= -45.8949 YYYX= -17.3304 YYYZ= 16.9250 ZZZX= 10.0613 ZZZY= 0.0377 XXYY= -1390.3197 XXZZ= -1224.4242 YYZZ= -684.6799 XXYZ= 9.0702 YYXZ= -19.2557 ZZXY= -5.2627 N-N= 2.574995127934D+03 E-N=-9.024664121147D+03 KE= 1.640918140576D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\11-M ar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\Title\\0,1\C,5.9990801905,-2.8333887263,3 .7177178677\C,6.0151076602,-3.9801679201,2.6157122617\H,6.7674006904,- 3.0615158651,4.4572518499\H,6.3168077068,-1.9061043706,3.2299548973\C, 4.6154268257,-4.5947384195,2.1560910914\C,3.5565086392,-5.1475436327,3 .1833306139\C,3.916439324,-5.638723124,4.5698082882\C,4.6739209071,-2. 6408885222,4.3923213212\C,3.8924330671,-3.5095289179,1.3129874993\C,7. 2441146746,-6.0777390967,1.7398160918\O,2.4155699071,-5.3169223646,2.7 727727077\C,4.2970475839,-3.1046607449,5.5912567502\H,4.9888520242,-5. 5298455021,4.6948031692\C,3.21225373,-5.0734723948,5.8635087105\H,3.89 54865986,-2.2126577239,3.7694300747\C,4.3347964152,-5.1253048465,6.935 2396041\C,5.8985272294,-6.7944304323,1.6507739162\C,4.8510661374,-5.79 2185041,1.1763663081\H,5.6253061055,-7.2308836606,2.620647771\H,5.9672 824323,-7.6269621207,0.9421081063\H,3.8854178483,-6.2699258202,0.98988 97228\H,5.1857796504,-5.3816245226,0.2151477516\C,5.1547467273,-3.8276 641311,6.6212582644\H,2.3327480738,-5.6752699988,6.1141044239\C,2.3224 172393,-3.0965634783,7.2486606367\H,3.9296085484,-5.1184321301,7.94918 87463\H,4.945111433,-6.0279566209,6.8419899104\H,6.1534518979,-4.05580 37358,6.2498013887\H,5.2760786597,-3.2095541332,7.5182353974\C,2.85870 83396,-3.5300821215,5.859353959\C,1.7967801604,-3.0771272374,4.8487272 511\H,2.039578152,-2.0397798459,7.2147639559\H,1.4266978661,-3.6727058 732,7.5065115234\H,3.0380765486,-3.2113420528,8.0631987991\H,2.0241825 383,-3.316157859,3.8155651301\H,0.8372529621,-3.5476866255,5.087744187 9\H,1.6593066537,-1.9924630757,4.9203534011\H,3.7145717581,-6.71796494 84,4.5529361439\C,7.2294490562,-4.9700775628,2.8123210208\H,6.31593589 23,-3.4808238478,1.685733838\H,7.4517878719,-5.61277523,0.7680899337\H ,8.0648419814,-6.768775564,1.9477009003\S,7.3571884674,-5.8147825485,4 .4983807977\S,8.7833626176,-3.9361497037,2.6267035243\C,9.0128891328,- 5.1966559246,5.0021274169\C,9.8292804964,-4.935348355,3.7435978274\H,9 .469537721,-5.971005574,5.6254960381\H,8.9023910915,-4.2833745508,5.59 23755602\H,10.1235794344,-5.8700219115,3.2593826571\H,10.7273150565,-4 .3501994012,3.9616531679\H,3.648616778,-2.6192263505,1.8940264726\H,2. 9617737417,-3.9117334713,0.9111639407\H,4.5287477546,-3.2014723674,0.4 783574097\\Version=ES64L-G09RevD.01\State=1-A\HF=-1651.8597837\RMSD=9. 453e-09\RMSF=6.158e-06\Dipole=1.6372274,-0.2667808,0.5107967\Quadrupol e=-0.3185677,-2.3768717,2.6954394,-4.2818493,-0.1605427,0.1271949\PG=C 01 [X(C20H30O1S2)]\\@ I WOULD TAKE COUNSEL OF MYSELF. I WOULD STOP AND LOOK WITHIN AND LOOKING WITHIN, LOOK BACK, ALSO THAT I MAY LOOK AHEAD WITH CLEARER UNDERSTANDING OF THE WAY I HAVE BEEN MOVING, AND IN WHAT DIRECTION. I NEED TO KNOW IF I AM GOING FORWARD OR RETREATING, WHETHER I HAVE BEEN WASTING, OR ENJOYING THE PRECIOUS MOMENTS OF LIFE. THERE HAVE BEEN FRICTIONS, ANNOYANCES AND SOMETIMES WRATH, BUT WERE THEY BECAUSE I WAS RIGHT AND OTHERS WRONG..... HAVE I HAD MY THOUGHTS TOO SHARPLY FOCUSED ON THAT WHICH PLEASED ME, SERVED MY SELF-ESTEEM, UNDERGIRDED MY SECURITY, OF WHICH I DID NOT INQUIRE WHETHER IT SERVED OR HAMPERED OTHERS..... HAVE I BEEN TRYING TO STOP THE CLOCK TO HOLD THE WORLD IN PERPETUATION OF WHAT WAS AN IS ALREADY SLIPPING AWAY..... HAVE I BEEN CRITICAL OF OTHERS FOR WHAT REALLY NEEDED CHANGING IN ME... LET ME INDEED TAKE COUNSEL OF MYSELF AND SET MY DIRECTIONS STRAIGHT. R.T. WESTON AS ADAPTED BY D. OSBORN 1967 Job cpu time: 0 days 8 hours 36 minutes 10.1 seconds. File lengths (MBytes): RWF= 247 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 00:03:16 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" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,5.9990801905,-2.8333887263,3.7177178677 C,0,6.0151076602,-3.9801679201,2.6157122617 H,0,6.7674006904,-3.0615158651,4.4572518499 H,0,6.3168077068,-1.9061043706,3.2299548973 C,0,4.6154268257,-4.5947384195,2.1560910914 C,0,3.5565086392,-5.1475436327,3.1833306139 C,0,3.916439324,-5.638723124,4.5698082882 C,0,4.6739209071,-2.6408885222,4.3923213212 C,0,3.8924330671,-3.5095289179,1.3129874993 C,0,7.2441146746,-6.0777390967,1.7398160918 O,0,2.4155699071,-5.3169223646,2.7727727077 C,0,4.2970475839,-3.1046607449,5.5912567502 H,0,4.9888520242,-5.5298455021,4.6948031692 C,0,3.21225373,-5.0734723948,5.8635087105 H,0,3.8954865986,-2.2126577239,3.7694300747 C,0,4.3347964152,-5.1253048465,6.9352396041 C,0,5.8985272294,-6.7944304323,1.6507739162 C,0,4.8510661374,-5.792185041,1.1763663081 H,0,5.6253061055,-7.2308836606,2.620647771 H,0,5.9672824323,-7.6269621207,0.9421081063 H,0,3.8854178483,-6.2699258202,0.9898897228 H,0,5.1857796504,-5.3816245226,0.2151477516 C,0,5.1547467273,-3.8276641311,6.6212582644 H,0,2.3327480738,-5.6752699988,6.1141044239 C,0,2.3224172393,-3.0965634783,7.2486606367 H,0,3.9296085484,-5.1184321301,7.9491887463 H,0,4.945111433,-6.0279566209,6.8419899104 H,0,6.1534518979,-4.0558037358,6.2498013887 H,0,5.2760786597,-3.2095541332,7.5182353974 C,0,2.8587083396,-3.5300821215,5.859353959 C,0,1.7967801604,-3.0771272374,4.8487272511 H,0,2.039578152,-2.0397798459,7.2147639559 H,0,1.4266978661,-3.6727058732,7.5065115234 H,0,3.0380765486,-3.2113420528,8.0631987991 H,0,2.0241825383,-3.316157859,3.8155651301 H,0,0.8372529621,-3.5476866255,5.0877441879 H,0,1.6593066537,-1.9924630757,4.9203534011 H,0,3.7145717581,-6.7179649484,4.5529361439 C,0,7.2294490562,-4.9700775628,2.8123210208 H,0,6.3159358923,-3.4808238478,1.685733838 H,0,7.4517878719,-5.61277523,0.7680899337 H,0,8.0648419814,-6.768775564,1.9477009003 S,0,7.3571884674,-5.8147825485,4.4983807977 S,0,8.7833626176,-3.9361497037,2.6267035243 C,0,9.0128891328,-5.1966559246,5.0021274169 C,0,9.8292804964,-4.935348355,3.7435978274 H,0,9.469537721,-5.971005574,5.6254960381 H,0,8.9023910915,-4.2833745508,5.5923755602 H,0,10.1235794344,-5.8700219115,3.2593826571 H,0,10.7273150565,-4.3501994012,3.9616531679 H,0,3.648616778,-2.6192263505,1.8940264726 H,0,2.9617737417,-3.9117334713,0.9111639407 H,0,4.5287477546,-3.2014723674,0.4783574097 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5905 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0905 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0949 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.4994 calculate D2E/DX2 analytically ! ! R5 R(2,5) 1.5963 calculate D2E/DX2 analytically ! ! R6 R(2,39) 1.579 calculate D2E/DX2 analytically ! ! R7 R(2,40) 1.0976 calculate D2E/DX2 analytically ! ! R8 R(5,6) 1.5755 calculate D2E/DX2 analytically ! ! R9 R(5,9) 1.5528 calculate D2E/DX2 analytically ! ! R10 R(5,18) 1.565 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.5143 calculate D2E/DX2 analytically ! ! R12 R(6,11) 1.2243 calculate D2E/DX2 analytically ! ! R13 R(7,13) 1.0851 calculate D2E/DX2 analytically ! ! R14 R(7,14) 1.5777 calculate D2E/DX2 analytically ! ! R15 R(7,38) 1.0981 calculate D2E/DX2 analytically ! ! R16 R(8,12) 1.3396 calculate D2E/DX2 analytically ! ! R17 R(8,15) 1.0851 calculate D2E/DX2 analytically ! ! R18 R(9,51) 1.0907 calculate D2E/DX2 analytically ! ! R19 R(9,52) 1.0906 calculate D2E/DX2 analytically ! ! R20 R(9,53) 1.0938 calculate D2E/DX2 analytically ! ! R21 R(10,17) 1.5271 calculate D2E/DX2 analytically ! ! R22 R(10,39) 1.5419 calculate D2E/DX2 analytically ! ! R23 R(10,41) 1.0971 calculate D2E/DX2 analytically ! ! R24 R(10,42) 1.0929 calculate D2E/DX2 analytically ! ! R25 R(12,23) 1.5229 calculate D2E/DX2 analytically ! ! R26 R(12,30) 1.5237 calculate D2E/DX2 analytically ! ! R27 R(14,16) 1.5529 calculate D2E/DX2 analytically ! ! R28 R(14,24) 1.0948 calculate D2E/DX2 analytically ! ! R29 R(14,30) 1.5834 calculate D2E/DX2 analytically ! ! R30 R(16,23) 1.5668 calculate D2E/DX2 analytically ! ! R31 R(16,26) 1.0919 calculate D2E/DX2 analytically ! ! R32 R(16,27) 1.0936 calculate D2E/DX2 analytically ! ! R33 R(17,18) 1.5254 calculate D2E/DX2 analytically ! ! R34 R(17,19) 1.0981 calculate D2E/DX2 analytically ! ! R35 R(17,20) 1.0955 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0934 calculate D2E/DX2 analytically ! ! R37 R(18,22) 1.0975 calculate D2E/DX2 analytically ! ! R38 R(23,28) 1.0897 calculate D2E/DX2 analytically ! ! R39 R(23,29) 1.0961 calculate D2E/DX2 analytically ! ! R40 R(25,30) 1.551 calculate D2E/DX2 analytically ! ! R41 R(25,32) 1.0945 calculate D2E/DX2 analytically ! ! R42 R(25,33) 1.0958 calculate D2E/DX2 analytically ! ! R43 R(25,34) 1.0903 calculate D2E/DX2 analytically ! ! R44 R(30,31) 1.5343 calculate D2E/DX2 analytically ! ! R45 R(31,35) 1.0846 calculate D2E/DX2 analytically ! ! R46 R(31,36) 1.0951 calculate D2E/DX2 analytically ! ! R47 R(31,37) 1.0957 calculate D2E/DX2 analytically ! ! R48 R(39,43) 1.8901 calculate D2E/DX2 analytically ! ! R49 R(39,44) 1.8757 calculate D2E/DX2 analytically ! ! R50 R(43,45) 1.8377 calculate D2E/DX2 analytically ! ! R51 R(44,46) 1.8275 calculate D2E/DX2 analytically ! ! R52 R(45,46) 1.5227 calculate D2E/DX2 analytically ! ! R53 R(45,47) 1.094 calculate D2E/DX2 analytically ! ! R54 R(45,48) 1.093 calculate D2E/DX2 analytically ! ! R55 R(46,49) 1.093 calculate D2E/DX2 analytically ! ! R56 R(46,50) 1.0938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 108.1754 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.401 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 114.406 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 105.9517 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 110.1461 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 110.3761 calculate D2E/DX2 analytically ! ! A7 A(1,2,5) 117.921 calculate D2E/DX2 analytically ! ! A8 A(1,2,39) 111.9314 calculate D2E/DX2 analytically ! ! A9 A(1,2,40) 105.1765 calculate D2E/DX2 analytically ! ! A10 A(5,2,39) 117.9586 calculate D2E/DX2 analytically ! ! A11 A(5,2,40) 99.8761 calculate D2E/DX2 analytically ! ! A12 A(39,2,40) 100.3659 calculate D2E/DX2 analytically ! ! A13 A(2,5,6) 122.4596 calculate D2E/DX2 analytically ! ! A14 A(2,5,9) 107.1894 calculate D2E/DX2 analytically ! ! A15 A(2,5,18) 110.0482 calculate D2E/DX2 analytically ! ! A16 A(6,5,9) 106.636 calculate D2E/DX2 analytically ! ! A17 A(6,5,18) 103.9398 calculate D2E/DX2 analytically ! ! A18 A(9,5,18) 105.3631 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 123.438 calculate D2E/DX2 analytically ! ! A20 A(5,6,11) 117.1451 calculate D2E/DX2 analytically ! ! A21 A(7,6,11) 118.924 calculate D2E/DX2 analytically ! ! A22 A(6,7,13) 107.9277 calculate D2E/DX2 analytically ! ! A23 A(6,7,14) 121.903 calculate D2E/DX2 analytically ! ! A24 A(6,7,38) 105.1311 calculate D2E/DX2 analytically ! ! A25 A(13,7,14) 108.1017 calculate D2E/DX2 analytically ! ! A26 A(13,7,38) 106.3832 calculate D2E/DX2 analytically ! ! A27 A(14,7,38) 106.4201 calculate D2E/DX2 analytically ! ! A28 A(1,8,12) 127.3628 calculate D2E/DX2 analytically ! ! A29 A(1,8,15) 115.2416 calculate D2E/DX2 analytically ! ! A30 A(12,8,15) 116.6528 calculate D2E/DX2 analytically ! ! A31 A(5,9,51) 112.6618 calculate D2E/DX2 analytically ! ! A32 A(5,9,52) 109.8548 calculate D2E/DX2 analytically ! ! A33 A(5,9,53) 109.8932 calculate D2E/DX2 analytically ! ! A34 A(51,9,52) 107.8515 calculate D2E/DX2 analytically ! ! A35 A(51,9,53) 107.8568 calculate D2E/DX2 analytically ! ! A36 A(52,9,53) 108.6122 calculate D2E/DX2 analytically ! ! A37 A(17,10,39) 111.6733 calculate D2E/DX2 analytically ! ! A38 A(17,10,41) 108.3033 calculate D2E/DX2 analytically ! ! A39 A(17,10,42) 112.0892 calculate D2E/DX2 analytically ! ! A40 A(39,10,41) 108.2668 calculate D2E/DX2 analytically ! ! A41 A(39,10,42) 109.2127 calculate D2E/DX2 analytically ! ! A42 A(41,10,42) 107.1166 calculate D2E/DX2 analytically ! ! A43 A(8,12,23) 127.678 calculate D2E/DX2 analytically ! ! A44 A(8,12,30) 121.3122 calculate D2E/DX2 analytically ! ! A45 A(23,12,30) 106.2655 calculate D2E/DX2 analytically ! ! A46 A(7,14,16) 103.375 calculate D2E/DX2 analytically ! ! A47 A(7,14,24) 110.4468 calculate D2E/DX2 analytically ! ! A48 A(7,14,30) 116.5351 calculate D2E/DX2 analytically ! ! A49 A(16,14,24) 113.8548 calculate D2E/DX2 analytically ! ! A50 A(16,14,30) 101.2889 calculate D2E/DX2 analytically ! ! A51 A(24,14,30) 110.9189 calculate D2E/DX2 analytically ! ! A52 A(14,16,23) 102.2606 calculate D2E/DX2 analytically ! ! A53 A(14,16,26) 111.8649 calculate D2E/DX2 analytically ! ! A54 A(14,16,27) 111.8469 calculate D2E/DX2 analytically ! ! A55 A(23,16,26) 112.0288 calculate D2E/DX2 analytically ! ! A56 A(23,16,27) 111.9911 calculate D2E/DX2 analytically ! ! A57 A(26,16,27) 106.9455 calculate D2E/DX2 analytically ! ! A58 A(10,17,18) 108.3508 calculate D2E/DX2 analytically ! ! A59 A(10,17,19) 110.7485 calculate D2E/DX2 analytically ! ! A60 A(10,17,20) 109.8206 calculate D2E/DX2 analytically ! ! A61 A(18,17,19) 111.4073 calculate D2E/DX2 analytically ! ! A62 A(18,17,20) 109.9531 calculate D2E/DX2 analytically ! ! A63 A(19,17,20) 106.5543 calculate D2E/DX2 analytically ! ! A64 A(5,18,17) 114.2947 calculate D2E/DX2 analytically ! ! A65 A(5,18,21) 107.9452 calculate D2E/DX2 analytically ! ! A66 A(5,18,22) 107.937 calculate D2E/DX2 analytically ! ! A67 A(17,18,21) 111.8652 calculate D2E/DX2 analytically ! ! A68 A(17,18,22) 107.9844 calculate D2E/DX2 analytically ! ! A69 A(21,18,22) 106.4648 calculate D2E/DX2 analytically ! ! A70 A(12,23,16) 103.5324 calculate D2E/DX2 analytically ! ! A71 A(12,23,28) 112.6444 calculate D2E/DX2 analytically ! ! A72 A(12,23,29) 110.3713 calculate D2E/DX2 analytically ! ! A73 A(16,23,28) 111.9967 calculate D2E/DX2 analytically ! ! A74 A(16,23,29) 111.1616 calculate D2E/DX2 analytically ! ! A75 A(28,23,29) 107.1921 calculate D2E/DX2 analytically ! ! A76 A(30,25,32) 109.3586 calculate D2E/DX2 analytically ! ! A77 A(30,25,33) 110.2705 calculate D2E/DX2 analytically ! ! A78 A(30,25,34) 114.3801 calculate D2E/DX2 analytically ! ! A79 A(32,25,33) 107.6807 calculate D2E/DX2 analytically ! ! A80 A(32,25,34) 107.1213 calculate D2E/DX2 analytically ! ! A81 A(33,25,34) 107.7818 calculate D2E/DX2 analytically ! ! A82 A(12,30,14) 93.5452 calculate D2E/DX2 analytically ! ! A83 A(12,30,25) 113.9511 calculate D2E/DX2 analytically ! ! A84 A(12,30,31) 117.0657 calculate D2E/DX2 analytically ! ! A85 A(14,30,25) 110.3222 calculate D2E/DX2 analytically ! ! A86 A(14,30,31) 116.3607 calculate D2E/DX2 analytically ! ! A87 A(25,30,31) 105.5555 calculate D2E/DX2 analytically ! ! A88 A(30,31,35) 114.6627 calculate D2E/DX2 analytically ! ! A89 A(30,31,36) 109.6218 calculate D2E/DX2 analytically ! ! A90 A(30,31,37) 109.6345 calculate D2E/DX2 analytically ! ! A91 A(35,31,36) 107.2733 calculate D2E/DX2 analytically ! ! A92 A(35,31,37) 107.8639 calculate D2E/DX2 analytically ! ! A93 A(36,31,37) 107.5279 calculate D2E/DX2 analytically ! ! A94 A(2,39,10) 111.7821 calculate D2E/DX2 analytically ! ! A95 A(2,39,43) 116.3095 calculate D2E/DX2 analytically ! ! A96 A(2,39,44) 106.2145 calculate D2E/DX2 analytically ! ! A97 A(10,39,43) 107.385 calculate D2E/DX2 analytically ! ! A98 A(10,39,44) 108.6195 calculate D2E/DX2 analytically ! ! A99 A(43,39,44) 106.1787 calculate D2E/DX2 analytically ! ! A100 A(39,43,45) 98.922 calculate D2E/DX2 analytically ! ! A101 A(39,44,46) 96.4464 calculate D2E/DX2 analytically ! ! A102 A(43,45,46) 108.3127 calculate D2E/DX2 analytically ! ! A103 A(43,45,47) 107.1094 calculate D2E/DX2 analytically ! ! A104 A(43,45,48) 109.7546 calculate D2E/DX2 analytically ! ! A105 A(46,45,47) 111.6315 calculate D2E/DX2 analytically ! ! A106 A(46,45,48) 110.9246 calculate D2E/DX2 analytically ! ! A107 A(47,45,48) 109.0218 calculate D2E/DX2 analytically ! ! A108 A(44,46,45) 106.984 calculate D2E/DX2 analytically ! ! A109 A(44,46,49) 110.5422 calculate D2E/DX2 analytically ! ! A110 A(44,46,50) 107.4111 calculate D2E/DX2 analytically ! ! A111 A(45,46,49) 111.3312 calculate D2E/DX2 analytically ! ! A112 A(45,46,50) 111.5441 calculate D2E/DX2 analytically ! ! A113 A(49,46,50) 108.9485 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 134.3101 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,39) -7.4445 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,40) -115.5155 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,5) -111.7346 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,39) 106.5108 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,40) -1.5602 calculate D2E/DX2 analytically ! ! D7 D(8,1,2,5) 11.1458 calculate D2E/DX2 analytically ! ! D8 D(8,1,2,39) -130.6087 calculate D2E/DX2 analytically ! ! D9 D(8,1,2,40) 121.3202 calculate D2E/DX2 analytically ! ! D10 D(2,1,8,12) 99.7495 calculate D2E/DX2 analytically ! ! D11 D(2,1,8,15) -69.967 calculate D2E/DX2 analytically ! ! D12 D(3,1,8,12) -22.3452 calculate D2E/DX2 analytically ! ! D13 D(3,1,8,15) 167.9383 calculate D2E/DX2 analytically ! ! D14 D(4,1,8,12) -138.9951 calculate D2E/DX2 analytically ! ! D15 D(4,1,8,15) 51.2884 calculate D2E/DX2 analytically ! ! D16 D(1,2,5,6) -52.2096 calculate D2E/DX2 analytically ! ! D17 D(1,2,5,9) 71.2902 calculate D2E/DX2 analytically ! ! D18 D(1,2,5,18) -174.6244 calculate D2E/DX2 analytically ! ! D19 D(39,2,5,6) 87.2405 calculate D2E/DX2 analytically ! ! D20 D(39,2,5,9) -149.2597 calculate D2E/DX2 analytically ! ! D21 D(39,2,5,18) -35.1743 calculate D2E/DX2 analytically ! ! D22 D(40,2,5,6) -165.351 calculate D2E/DX2 analytically ! ! D23 D(40,2,5,9) -41.8512 calculate D2E/DX2 analytically ! ! D24 D(40,2,5,18) 72.2342 calculate D2E/DX2 analytically ! ! D25 D(1,2,39,10) -179.8271 calculate D2E/DX2 analytically ! ! D26 D(1,2,39,43) 56.3569 calculate D2E/DX2 analytically ! ! D27 D(1,2,39,44) -61.5146 calculate D2E/DX2 analytically ! ! D28 D(5,2,39,10) 38.4341 calculate D2E/DX2 analytically ! ! D29 D(5,2,39,43) -85.3819 calculate D2E/DX2 analytically ! ! D30 D(5,2,39,44) 156.7466 calculate D2E/DX2 analytically ! ! D31 D(40,2,39,10) -68.6932 calculate D2E/DX2 analytically ! ! D32 D(40,2,39,43) 167.4908 calculate D2E/DX2 analytically ! ! D33 D(40,2,39,44) 49.6193 calculate D2E/DX2 analytically ! ! D34 D(2,5,6,7) -24.0658 calculate D2E/DX2 analytically ! ! D35 D(2,5,6,11) 164.0905 calculate D2E/DX2 analytically ! ! D36 D(9,5,6,7) -147.8187 calculate D2E/DX2 analytically ! ! D37 D(9,5,6,11) 40.3377 calculate D2E/DX2 analytically ! ! D38 D(18,5,6,7) 101.1386 calculate D2E/DX2 analytically ! ! D39 D(18,5,6,11) -70.7051 calculate D2E/DX2 analytically ! ! D40 D(2,5,9,51) -64.069 calculate D2E/DX2 analytically ! ! D41 D(2,5,9,52) 175.6685 calculate D2E/DX2 analytically ! ! D42 D(2,5,9,53) 56.2269 calculate D2E/DX2 analytically ! ! D43 D(6,5,9,51) 68.6789 calculate D2E/DX2 analytically ! ! D44 D(6,5,9,52) -51.5836 calculate D2E/DX2 analytically ! ! D45 D(6,5,9,53) -171.0252 calculate D2E/DX2 analytically ! ! D46 D(18,5,9,51) 178.7289 calculate D2E/DX2 analytically ! ! D47 D(18,5,9,52) 58.4664 calculate D2E/DX2 analytically ! ! D48 D(18,5,9,53) -60.9751 calculate D2E/DX2 analytically ! ! D49 D(2,5,18,17) 47.3815 calculate D2E/DX2 analytically ! ! D50 D(2,5,18,21) 172.5301 calculate D2E/DX2 analytically ! ! D51 D(2,5,18,22) -72.7631 calculate D2E/DX2 analytically ! ! D52 D(6,5,18,17) -85.4027 calculate D2E/DX2 analytically ! ! D53 D(6,5,18,21) 39.7458 calculate D2E/DX2 analytically ! ! D54 D(6,5,18,22) 154.4526 calculate D2E/DX2 analytically ! ! D55 D(9,5,18,17) 162.6282 calculate D2E/DX2 analytically ! ! D56 D(9,5,18,21) -72.2233 calculate D2E/DX2 analytically ! ! D57 D(9,5,18,22) 42.4835 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,13) 0.2545 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,14) 126.1329 calculate D2E/DX2 analytically ! ! D60 D(5,6,7,38) -112.9854 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,13) 171.9613 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,14) -62.1603 calculate D2E/DX2 analytically ! ! D63 D(11,6,7,38) 58.7213 calculate D2E/DX2 analytically ! ! D64 D(6,7,14,16) -146.9524 calculate D2E/DX2 analytically ! ! D65 D(6,7,14,24) 90.887 calculate D2E/DX2 analytically ! ! D66 D(6,7,14,30) -36.8538 calculate D2E/DX2 analytically ! ! D67 D(13,7,14,16) -21.1523 calculate D2E/DX2 analytically ! ! D68 D(13,7,14,24) -143.313 calculate D2E/DX2 analytically ! ! D69 D(13,7,14,30) 88.9463 calculate D2E/DX2 analytically ! ! D70 D(38,7,14,16) 92.7824 calculate D2E/DX2 analytically ! ! D71 D(38,7,14,24) -29.3782 calculate D2E/DX2 analytically ! ! D72 D(38,7,14,30) -157.119 calculate D2E/DX2 analytically ! ! D73 D(1,8,12,23) 6.2399 calculate D2E/DX2 analytically ! ! D74 D(1,8,12,30) -145.8883 calculate D2E/DX2 analytically ! ! D75 D(15,8,12,23) 175.8311 calculate D2E/DX2 analytically ! ! D76 D(15,8,12,30) 23.7028 calculate D2E/DX2 analytically ! ! D77 D(39,10,17,18) 64.5896 calculate D2E/DX2 analytically ! ! D78 D(39,10,17,19) -57.882 calculate D2E/DX2 analytically ! ! D79 D(39,10,17,20) -175.2959 calculate D2E/DX2 analytically ! ! D80 D(41,10,17,18) -54.5353 calculate D2E/DX2 analytically ! ! D81 D(41,10,17,19) -177.007 calculate D2E/DX2 analytically ! ! D82 D(41,10,17,20) 65.5791 calculate D2E/DX2 analytically ! ! D83 D(42,10,17,18) -172.4919 calculate D2E/DX2 analytically ! ! D84 D(42,10,17,19) 65.0365 calculate D2E/DX2 analytically ! ! D85 D(42,10,17,20) -52.3775 calculate D2E/DX2 analytically ! ! D86 D(17,10,39,2) -52.3002 calculate D2E/DX2 analytically ! ! D87 D(17,10,39,43) 76.4011 calculate D2E/DX2 analytically ! ! D88 D(17,10,39,44) -169.1688 calculate D2E/DX2 analytically ! ! D89 D(41,10,39,2) 66.8464 calculate D2E/DX2 analytically ! ! D90 D(41,10,39,43) -164.4523 calculate D2E/DX2 analytically ! ! D91 D(41,10,39,44) -50.0222 calculate D2E/DX2 analytically ! ! D92 D(42,10,39,2) -176.8426 calculate D2E/DX2 analytically ! ! D93 D(42,10,39,43) -48.1413 calculate D2E/DX2 analytically ! ! D94 D(42,10,39,44) 66.2888 calculate D2E/DX2 analytically ! ! D95 D(8,12,23,16) -127.6747 calculate D2E/DX2 analytically ! ! D96 D(8,12,23,28) -6.488 calculate D2E/DX2 analytically ! ! D97 D(8,12,23,29) 113.2833 calculate D2E/DX2 analytically ! ! D98 D(30,12,23,16) 27.7395 calculate D2E/DX2 analytically ! ! D99 D(30,12,23,28) 148.9262 calculate D2E/DX2 analytically ! ! D100 D(30,12,23,29) -91.3025 calculate D2E/DX2 analytically ! ! D101 D(8,12,30,14) 106.687 calculate D2E/DX2 analytically ! ! D102 D(8,12,30,25) -139.2167 calculate D2E/DX2 analytically ! ! D103 D(8,12,30,31) -15.4024 calculate D2E/DX2 analytically ! ! D104 D(23,12,30,14) -50.6426 calculate D2E/DX2 analytically ! ! D105 D(23,12,30,25) 63.4537 calculate D2E/DX2 analytically ! ! D106 D(23,12,30,31) -172.732 calculate D2E/DX2 analytically ! ! D107 D(7,14,16,23) 80.9034 calculate D2E/DX2 analytically ! ! D108 D(7,14,16,26) -159.0448 calculate D2E/DX2 analytically ! ! D109 D(7,14,16,27) -39.0952 calculate D2E/DX2 analytically ! ! D110 D(24,14,16,23) -159.2447 calculate D2E/DX2 analytically ! ! D111 D(24,14,16,26) -39.1929 calculate D2E/DX2 analytically ! ! D112 D(24,14,16,27) 80.7567 calculate D2E/DX2 analytically ! ! D113 D(30,14,16,23) -40.1425 calculate D2E/DX2 analytically ! ! D114 D(30,14,16,26) 79.9093 calculate D2E/DX2 analytically ! ! D115 D(30,14,16,27) -160.1411 calculate D2E/DX2 analytically ! ! D116 D(7,14,30,12) -56.4723 calculate D2E/DX2 analytically ! ! D117 D(7,14,30,25) -173.6453 calculate D2E/DX2 analytically ! ! D118 D(7,14,30,31) 66.1768 calculate D2E/DX2 analytically ! ! D119 D(16,14,30,12) 54.8332 calculate D2E/DX2 analytically ! ! D120 D(16,14,30,25) -62.3398 calculate D2E/DX2 analytically ! ! D121 D(16,14,30,31) 177.4822 calculate D2E/DX2 analytically ! ! D122 D(24,14,30,12) 176.0181 calculate D2E/DX2 analytically ! ! D123 D(24,14,30,25) 58.8451 calculate D2E/DX2 analytically ! ! D124 D(24,14,30,31) -61.3328 calculate D2E/DX2 analytically ! ! D125 D(14,16,23,12) 8.5755 calculate D2E/DX2 analytically ! ! D126 D(14,16,23,28) -113.0469 calculate D2E/DX2 analytically ! ! D127 D(14,16,23,29) 127.0717 calculate D2E/DX2 analytically ! ! D128 D(26,16,23,12) -111.3619 calculate D2E/DX2 analytically ! ! D129 D(26,16,23,28) 127.0157 calculate D2E/DX2 analytically ! ! D130 D(26,16,23,29) 7.1343 calculate D2E/DX2 analytically ! ! D131 D(27,16,23,12) 128.4734 calculate D2E/DX2 analytically ! ! D132 D(27,16,23,28) 6.851 calculate D2E/DX2 analytically ! ! D133 D(27,16,23,29) -113.0304 calculate D2E/DX2 analytically ! ! D134 D(10,17,18,5) -63.0222 calculate D2E/DX2 analytically ! ! D135 D(10,17,18,21) 173.9264 calculate D2E/DX2 analytically ! ! D136 D(10,17,18,22) 57.096 calculate D2E/DX2 analytically ! ! D137 D(19,17,18,5) 59.0473 calculate D2E/DX2 analytically ! ! D138 D(19,17,18,21) -64.0041 calculate D2E/DX2 analytically ! ! D139 D(19,17,18,22) 179.1655 calculate D2E/DX2 analytically ! ! D140 D(20,17,18,5) 176.9461 calculate D2E/DX2 analytically ! ! D141 D(20,17,18,21) 53.8946 calculate D2E/DX2 analytically ! ! D142 D(20,17,18,22) -62.9357 calculate D2E/DX2 analytically ! ! D143 D(32,25,30,12) 78.9231 calculate D2E/DX2 analytically ! ! D144 D(32,25,30,14) -177.387 calculate D2E/DX2 analytically ! ! D145 D(32,25,30,31) -50.9036 calculate D2E/DX2 analytically ! ! D146 D(33,25,30,12) -162.8525 calculate D2E/DX2 analytically ! ! D147 D(33,25,30,14) -59.1626 calculate D2E/DX2 analytically ! ! D148 D(33,25,30,31) 67.3209 calculate D2E/DX2 analytically ! ! D149 D(34,25,30,12) -41.1972 calculate D2E/DX2 analytically ! ! D150 D(34,25,30,14) 62.4927 calculate D2E/DX2 analytically ! ! D151 D(34,25,30,31) -171.0239 calculate D2E/DX2 analytically ! ! D152 D(12,30,31,35) 52.3906 calculate D2E/DX2 analytically ! ! D153 D(12,30,31,36) 173.0926 calculate D2E/DX2 analytically ! ! D154 D(12,30,31,37) -69.0893 calculate D2E/DX2 analytically ! ! D155 D(14,30,31,35) -56.9214 calculate D2E/DX2 analytically ! ! D156 D(14,30,31,36) 63.7806 calculate D2E/DX2 analytically ! ! D157 D(14,30,31,37) -178.4013 calculate D2E/DX2 analytically ! ! D158 D(25,30,31,35) -179.6245 calculate D2E/DX2 analytically ! ! D159 D(25,30,31,36) -58.9225 calculate D2E/DX2 analytically ! ! D160 D(25,30,31,37) 58.8957 calculate D2E/DX2 analytically ! ! D161 D(2,39,43,45) -120.3467 calculate D2E/DX2 analytically ! ! D162 D(10,39,43,45) 113.5971 calculate D2E/DX2 analytically ! ! D163 D(44,39,43,45) -2.4555 calculate D2E/DX2 analytically ! ! D164 D(2,39,44,46) 150.1628 calculate D2E/DX2 analytically ! ! D165 D(10,39,44,46) -89.4548 calculate D2E/DX2 analytically ! ! D166 D(43,39,44,46) 25.7618 calculate D2E/DX2 analytically ! ! D167 D(39,43,45,46) -28.2127 calculate D2E/DX2 analytically ! ! D168 D(39,43,45,47) -148.7539 calculate D2E/DX2 analytically ! ! D169 D(39,43,45,48) 93.0239 calculate D2E/DX2 analytically ! ! D170 D(39,44,46,45) -46.5678 calculate D2E/DX2 analytically ! ! D171 D(39,44,46,49) 74.8063 calculate D2E/DX2 analytically ! ! D172 D(39,44,46,50) -166.4475 calculate D2E/DX2 analytically ! ! D173 D(43,45,46,44) 49.3861 calculate D2E/DX2 analytically ! ! D174 D(43,45,46,49) -71.4881 calculate D2E/DX2 analytically ! ! D175 D(43,45,46,50) 166.5768 calculate D2E/DX2 analytically ! ! D176 D(47,45,46,44) 167.0717 calculate D2E/DX2 analytically ! ! D177 D(47,45,46,49) 46.1974 calculate D2E/DX2 analytically ! ! D178 D(47,45,46,50) -75.7376 calculate D2E/DX2 analytically ! ! D179 D(48,45,46,44) -71.125 calculate D2E/DX2 analytically ! ! D180 D(48,45,46,49) 168.0008 calculate D2E/DX2 analytically ! ! D181 D(48,45,46,50) 46.0657 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 0.223967 -0.324004 1.781182 2 6 0 0.941961 0.801688 0.916844 3 1 0 0.633650 -1.291161 1.487864 4 1 0 0.521170 -0.175206 2.824374 5 6 0 0.029612 1.933554 0.257637 6 6 0 -1.227197 1.595827 -0.630334 7 6 0 -1.398618 0.285540 -1.369854 8 6 0 -1.270545 -0.338357 1.661094 9 6 0 -0.471947 2.846951 1.408883 10 6 0 2.828209 1.312142 -0.774003 11 8 0 -2.023666 2.502016 -0.838773 12 6 0 -2.017374 -1.151318 0.902210 13 1 0 -0.528727 -0.329962 -1.164926 14 6 0 -2.685430 -0.609832 -1.192453 15 1 0 -1.779798 0.502113 2.121101 16 6 0 -2.140903 -2.055904 -1.346609 17 6 0 1.826938 2.108819 -1.607635 18 6 0 0.899609 2.858897 -0.656754 19 1 0 1.263269 1.445577 -2.277102 20 1 0 2.359691 2.819756 -2.248561 21 1 0 0.225665 3.532913 -1.192468 22 1 0 1.519118 3.490187 -0.006972 23 6 0 -1.550854 -2.342682 0.076197 24 1 0 -3.443813 -0.340837 -1.934737 25 6 0 -4.464450 -1.704775 0.309149 26 1 0 -2.930615 -2.761634 -1.612349 27 1 0 -1.378017 -2.122420 -2.127339 28 1 0 -0.465704 -2.440053 0.055997 29 1 0 -1.952105 -3.274746 0.490448 30 6 0 -3.312025 -0.667822 0.260502 31 6 0 -3.911406 0.638915 0.796605 32 1 0 -4.916220 -1.698603 1.306047 33 1 0 -5.245476 -1.438448 -0.411829 34 1 0 -4.156339 -2.730087 0.102709 35 1 0 -3.222613 1.476322 0.820786 36 1 0 -4.762338 0.935660 0.174428 37 1 0 -4.285617 0.482016 1.814384 38 1 0 -1.347943 0.548666 -2.434746 39 6 0 2.131986 0.217377 0.059159 40 1 0 1.500099 1.408204 1.641635 41 1 0 3.329032 2.002839 -0.084303 42 1 0 3.605124 0.854582 -1.391564 43 16 0 1.701044 -1.198611 -1.116387 44 16 0 3.368589 -0.479318 1.285346 45 6 0 2.819594 -2.486710 -0.433136 46 6 0 4.020760 -1.793011 0.195080 47 1 0 3.115999 -3.130501 -1.266449 48 1 0 2.283823 -3.086321 0.307203 49 1 0 4.677867 -1.367358 -0.567626 50 1 0 4.599633 -2.479378 0.819757 51 1 0 -1.116614 2.319668 2.113204 52 1 0 -1.038984 3.683054 0.998082 53 1 0 0.380648 3.244142 1.967206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.3715755 0.2006305 0.1650960 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 2575.0775733168 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 = 2574.9951279336 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= 25983747. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 4.22D-15 for 2858 1508. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.82D-15 for 2187 1170. Error on total polarization charges = 0.01104 SCF Done: E(RB3LYP) = -1651.85978369 A.U. after 1 cycles NFock= 1 Conv=0.56D-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= 6.86D+01 1.20D+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= 1.07D-01 1.91D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 1.17D-03 1.56D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 6.61D-06 1.01D-03. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 2.15D-08 3.26D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 8.73D-11 3.33D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 3.73D-13 1.60D-07. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 159.9184 Anisotropy = 25.4150 XX= 170.6140 YX= 2.8830 ZX= -9.7974 XY= -0.5261 YY= 154.9507 ZY= -7.9365 XZ= -8.3697 YZ= -17.2915 ZZ= 154.1904 Eigenvalues: 140.7861 162.1073 176.8617 2 C Isotropic = 134.8150 Anisotropy = 19.2248 XX= 137.0330 YX= -8.1234 ZX= -5.0280 XY= -9.4483 YY= 140.3446 ZY= -1.5944 XZ= -3.4837 YZ= -4.9291 ZZ= 127.0674 Eigenvalues: 122.8836 133.9299 147.6315 3 H Isotropic = 28.8979 Anisotropy = 5.5653 XX= 32.2470 YX= -1.0917 ZX= -1.9875 XY= 0.0303 YY= 28.7418 ZY= 0.6407 XZ= -0.8316 YZ= -0.6222 ZZ= 25.7050 Eigenvalues: 25.4113 28.6743 32.6081 4 H Isotropic = 29.0441 Anisotropy = 9.1623 XX= 27.7755 YX= 0.8933 ZX= 0.6570 XY= 0.4205 YY= 24.3683 ZY= -1.2677 XZ= 1.0571 YZ= -0.5444 ZZ= 34.9885 Eigenvalues: 24.1437 27.8363 35.1523 5 C Isotropic = 129.8632 Anisotropy = 22.0222 XX= 135.4066 YX= 2.5269 ZX= 12.9476 XY= 8.3679 YY= 122.7810 ZY= 3.0705 XZ= 4.7275 YZ= 4.8427 ZZ= 131.4019 Eigenvalues: 120.6789 124.3660 144.5447 6 C Isotropic = -27.9523 Anisotropy = 196.4770 XX= -35.5096 YX= 30.7830 ZX= -84.2847 XY= 37.0166 YY= -71.5817 ZY= -45.8232 XZ= -80.6245 YZ= -56.7942 ZZ= 23.2344 Eigenvalues: -95.2240 -91.6654 103.0324 7 C Isotropic = 143.1394 Anisotropy = 37.0749 XX= 137.8328 YX= 12.0484 ZX= -10.5289 XY= 5.2112 YY= 158.9225 ZY= 17.9188 XZ= -9.0754 YZ= 16.4528 ZZ= 132.6627 Eigenvalues: 116.5952 144.9669 167.8559 8 C Isotropic = 75.2141 Anisotropy = 134.1895 XX= 28.7498 YX= 48.1333 ZX= 10.2053 XY= 53.8321 YY= 67.5695 ZY= -62.5081 XZ= 9.9291 YZ= -48.9394 ZZ= 129.3229 Eigenvalues: -18.2602 79.2286 164.6737 9 C Isotropic = 156.0905 Anisotropy = 43.5961 XX= 151.7086 YX= -7.3642 ZX= -5.4202 XY= -7.3608 YY= 154.3243 ZY= 23.7423 XZ= -9.4318 YZ= 22.8363 ZZ= 162.2386 Eigenvalues: 134.6114 148.5056 185.1546 10 C Isotropic = 140.2661 Anisotropy = 27.6216 XX= 130.4519 YX= 11.8865 ZX= 1.8518 XY= 10.0346 YY= 153.8053 ZY= 0.6291 XZ= 5.2842 YZ= -10.7305 ZZ= 136.5411 Eigenvalues: 123.9309 138.1869 158.6805 11 O Isotropic = -261.1479 Anisotropy = 928.8842 XX= -371.9115 YX= 337.1512 ZX= -359.9528 XY= 303.0816 YY= -484.0573 ZY= -125.0996 XZ= -365.0329 YZ= -101.4172 ZZ= 72.5253 Eigenvalues: -784.6495 -356.9023 358.1083 12 C Isotropic = 42.4800 Anisotropy = 152.0010 XX= -1.5115 YX= 64.0846 ZX= -12.8323 XY= 46.3649 YY= 24.8135 ZY= -52.1231 XZ= -13.7365 YZ= -60.5781 ZZ= 104.1380 Eigenvalues: -49.7169 33.3429 143.8140 13 H Isotropic = 28.6399 Anisotropy = 11.6416 XX= 36.1900 YX= 1.6255 ZX= 3.1441 XY= -0.9047 YY= 26.0885 ZY= -2.1108 XZ= 0.0575 YZ= 1.5397 ZZ= 23.6413 Eigenvalues: 23.4001 26.1187 36.4010 14 C Isotropic = 136.9730 Anisotropy = 27.8303 XX= 132.9449 YX= 9.3023 ZX= -10.0501 XY= 2.1958 YY= 123.2180 ZY= 4.2507 XZ= 1.7946 YZ= -3.5518 ZZ= 154.7561 Eigenvalues: 120.4252 134.9673 155.5265 15 H Isotropic = 25.8884 Anisotropy = 6.3605 XX= 28.5905 YX= 3.1339 ZX= 0.7971 XY= 2.4388 YY= 24.5664 ZY= 1.3018 XZ= 0.2929 YZ= 0.0683 ZZ= 24.5084 Eigenvalues: 23.0461 24.4905 30.1288 16 C Isotropic = 161.6051 Anisotropy = 20.5399 XX= 159.5533 YX= -9.3268 ZX= 1.3125 XY= -5.8215 YY= 171.1631 ZY= 0.5403 XZ= 3.6051 YZ= -4.5739 ZZ= 154.0991 Eigenvalues: 153.0839 156.4331 175.2984 17 C Isotropic = 168.4107 Anisotropy = 6.6544 XX= 169.6153 YX= -0.2430 ZX= -2.4190 XY= -0.1963 YY= 171.1359 ZY= -4.2967 XZ= -2.4156 YZ= -2.7022 ZZ= 164.4810 Eigenvalues: 162.2509 170.1343 172.8470 18 C Isotropic = 145.8869 Anisotropy = 26.0931 XX= 152.2660 YX= 2.0357 ZX= -9.7225 XY= 10.1496 YY= 140.9426 ZY= -5.7357 XZ= -13.2361 YZ= -4.3961 ZZ= 144.4520 Eigenvalues: 136.0902 138.2882 163.2823 19 H Isotropic = 30.4664 Anisotropy = 3.8449 XX= 28.6962 YX= 0.6988 ZX= 1.2752 XY= 1.5466 YY= 29.9541 ZY= -0.5583 XZ= 0.7501 YZ= 0.7354 ZZ= 32.7488 Eigenvalues: 27.8930 30.4765 33.0297 20 H Isotropic = 30.3483 Anisotropy = 12.5921 XX= 28.9802 YX= 1.9040 ZX= -4.2850 XY= 2.0038 YY= 30.8455 ZY= -5.6952 XZ= -4.3057 YZ= -5.5918 ZZ= 31.2191 Eigenvalues: 24.5070 27.7948 38.7430 21 H Isotropic = 29.8942 Anisotropy = 6.9747 XX= 29.9573 YX= -2.3587 ZX= -0.0661 XY= -2.6199 YY= 31.9089 ZY= -2.6126 XZ= -0.8056 YZ= -3.7209 ZZ= 27.8164 Eigenvalues: 25.4742 29.6643 34.5440 22 H Isotropic = 30.2887 Anisotropy = 6.8063 XX= 29.9085 YX= 2.1815 ZX= -1.3859 XY= 2.3518 YY= 33.5491 ZY= 2.4970 XZ= -1.4496 YZ= 1.3618 ZZ= 27.4084 Eigenvalues: 25.7918 30.2480 34.8262 23 C Isotropic = 165.3157 Anisotropy = 23.4818 XX= 149.1201 YX= -2.1347 ZX= -1.5306 XY= -12.9032 YY= 167.4893 ZY= 2.6875 XZ= 0.8422 YZ= 5.8829 ZZ= 179.3377 Eigenvalues: 146.3961 168.5807 180.9702 24 H Isotropic = 29.3167 Anisotropy = 7.8841 XX= 30.3400 YX= -0.5830 ZX= 2.7847 XY= 0.5511 YY= 26.6511 ZY= -1.5761 XZ= 4.4338 YZ= -2.5186 ZZ= 30.9591 Eigenvalues: 25.3017 28.0757 34.5728 25 C Isotropic = 165.9129 Anisotropy = 38.6846 XX= 174.7485 YX= 20.8987 ZX= -4.1696 XY= 17.3673 YY= 169.6716 ZY= 0.6421 XZ= -4.9838 YZ= 1.6104 ZZ= 153.3187 Eigenvalues: 149.1631 156.8731 191.7026 26 H Isotropic = 29.7629 Anisotropy = 9.9552 XX= 30.1886 YX= 3.6106 ZX= 1.5659 XY= 3.9732 YY= 31.1449 ZY= 3.7834 XZ= 1.6574 YZ= 3.9638 ZZ= 27.9552 Eigenvalues: 25.1697 27.7193 36.3997 27 H Isotropic = 30.4205 Anisotropy = 6.9935 XX= 31.1217 YX= -0.1352 ZX= -2.3571 XY= -0.3392 YY= 27.6454 ZY= 2.4310 XZ= -2.1370 YZ= 3.5459 ZZ= 32.4943 Eigenvalues: 26.0944 30.0842 35.0828 28 H Isotropic = 28.2711 Anisotropy = 10.9103 XX= 35.4801 YX= 1.3415 ZX= 1.0075 XY= -0.0868 YY= 25.8553 ZY= 0.2087 XZ= -0.0334 YZ= 1.3090 ZZ= 23.4778 Eigenvalues: 23.2491 26.0194 35.5446 29 H Isotropic = 29.5255 Anisotropy = 9.9736 XX= 28.1858 YX= 1.9507 ZX= 0.1387 XY= 1.6072 YY= 34.3390 ZY= -3.4238 XZ= 0.0948 YZ= -4.2620 ZZ= 26.0517 Eigenvalues: 24.3832 28.0187 36.1745 30 C Isotropic = 138.2002 Anisotropy = 12.2909 XX= 137.1353 YX= -10.8373 ZX= -4.8911 XY= -2.2323 YY= 134.1936 ZY= -4.9759 XZ= -5.8495 YZ= -3.0860 ZZ= 143.2716 Eigenvalues: 126.4292 141.7772 146.3941 31 C Isotropic = 169.6496 Anisotropy = 22.6354 XX= 167.2867 YX= -9.3212 ZX= -6.9455 XY= 0.6730 YY= 181.0446 ZY= 5.4300 XZ= -6.4300 YZ= 6.2989 ZZ= 160.6174 Eigenvalues: 156.1434 168.0654 184.7398 32 H Isotropic = 31.0050 Anisotropy = 9.8552 XX= 32.1769 YX= 2.2810 ZX= -4.9331 XY= 3.0560 YY= 29.2213 ZY= -1.6693 XZ= -4.4265 YZ= -1.0185 ZZ= 31.6169 Eigenvalues: 26.7623 28.6776 37.5752 33 H Isotropic = 30.7406 Anisotropy = 9.6551 XX= 35.8646 YX= 0.8220 ZX= 3.5958 XY= 1.9323 YY= 27.9517 ZY= 0.7545 XZ= 2.5080 YZ= 0.0667 ZZ= 28.4054 Eigenvalues: 27.3025 27.7418 37.1773 34 H Isotropic = 30.1554 Anisotropy = 7.9563 XX= 31.1338 YX= 2.9219 ZX= -1.6344 XY= 1.1952 YY= 34.4795 ZY= 1.2066 XZ= -2.4204 YZ= 0.5792 ZZ= 24.8529 Eigenvalues: 24.0494 30.9573 35.4596 35 H Isotropic = 30.4093 Anisotropy = 9.6733 XX= 32.4826 YX= 3.1596 ZX= -2.8572 XY= 3.9665 YY= 33.7531 ZY= 1.0436 XZ= -1.9984 YZ= -0.0166 ZZ= 24.9921 Eigenvalues: 24.0107 30.3590 36.8582 36 H Isotropic = 30.9221 Anisotropy = 8.9858 XX= 34.1668 YX= -3.4312 ZX= 2.3682 XY= -3.9893 YY= 30.9157 ZY= -0.7443 XZ= 0.9221 YZ= -0.5038 ZZ= 27.6838 Eigenvalues: 27.2524 28.6014 36.9126 37 H Isotropic = 31.0821 Anisotropy = 9.1000 XX= 31.1691 YX= -0.3354 ZX= -4.3973 XY= -0.6167 YY= 28.4798 ZY= 2.0532 XZ= -4.0834 YZ= 1.6070 ZZ= 33.5974 Eigenvalues: 27.3373 28.7603 37.1488 38 H Isotropic = 29.6796 Anisotropy = 4.9723 XX= 29.4437 YX= 1.2258 ZX= -1.5885 XY= 1.3430 YY= 27.7943 ZY= -1.8396 XZ= 0.3974 YZ= -2.2813 ZZ= 31.8008 Eigenvalues: 26.5857 29.4586 32.9945 39 C Isotropic = 99.1790 Anisotropy = 40.1201 XX= 96.7877 YX= 2.1388 ZX= 19.7990 XY= -7.2819 YY= 104.5862 ZY= 18.3933 XZ= 34.1016 YZ= 6.5720 ZZ= 96.1632 Eigenvalues: 66.4605 105.1508 125.9258 40 H Isotropic = 28.9515 Anisotropy = 5.6328 XX= 29.0917 YX= -2.3719 ZX= 1.0869 XY= -2.0107 YY= 29.8053 ZY= 3.1325 XZ= 0.8062 YZ= 3.3372 ZZ= 27.9577 Eigenvalues: 24.5335 29.6144 32.7067 41 H Isotropic = 29.6117 Anisotropy = 7.8808 XX= 30.7992 YX= 2.5684 ZX= 2.6951 XY= 3.6079 YY= 32.3402 ZY= 0.1966 XZ= 1.3992 YZ= -0.8855 ZZ= 25.6955 Eigenvalues: 24.6956 29.2738 34.8655 42 H Isotropic = 29.2089 Anisotropy = 5.9731 XX= 30.9826 YX= -0.8841 ZX= -3.2398 XY= -0.1910 YY= 29.5696 ZY= -2.5300 XZ= -3.7034 YZ= -2.1933 ZZ= 27.0745 Eigenvalues: 24.0648 30.3709 33.1910 43 S Isotropic = 419.7979 Anisotropy = 384.0566 XX= 317.6312 YX= -21.1011 ZX= 21.3449 XY= -26.2526 YY= 584.5179 ZY= 157.3659 XZ= 14.4087 YZ= 182.7211 ZZ= 357.2446 Eigenvalues: 254.7615 328.7966 675.8357 44 S Isotropic = 367.5841 Anisotropy = 407.2636 XX= 461.9399 YX= -177.9565 ZX= 130.5354 XY= -148.3991 YY= 379.8693 ZY= -61.3379 XZ= 155.5427 YZ= -13.4315 ZZ= 260.9431 Eigenvalues: 173.4340 290.2251 639.0932 45 C Isotropic = 143.5131 Anisotropy = 31.9991 XX= 144.0216 YX= 3.6656 ZX= 31.9384 XY= -17.7738 YY= 161.5836 ZY= 12.9940 XZ= 24.4654 YZ= 8.5617 ZZ= 124.9340 Eigenvalues: 101.9283 163.7651 164.8458 46 C Isotropic = 150.2978 Anisotropy = 32.5122 XX= 160.3036 YX= -15.4790 ZX= 13.6898 XY= 1.1757 YY= 147.1238 ZY= 25.0680 XZ= 12.5623 YZ= 24.5611 ZZ= 143.4661 Eigenvalues: 115.6847 163.2362 171.9726 47 H Isotropic = 28.4249 Anisotropy = 12.8090 XX= 26.1424 YX= -2.8233 ZX= 0.2575 XY= -3.9893 YY= 32.1020 ZY= 6.0106 XZ= -1.1465 YZ= 5.9702 ZZ= 27.0303 Eigenvalues: 22.3296 25.9810 36.9642 48 H Isotropic = 28.2296 Anisotropy = 9.7614 XX= 28.0235 YX= 0.1308 ZX= -0.3343 XY= 0.5688 YY= 32.6866 ZY= -4.5779 XZ= 0.1055 YZ= -4.7615 ZZ= 23.9788 Eigenvalues: 21.9479 28.0037 34.7372 49 H Isotropic = 28.4790 Anisotropy = 11.5978 XX= 32.7158 YX= -0.1336 ZX= -5.5414 XY= -0.4775 YY= 25.9072 ZY= 1.1084 XZ= -5.7433 YZ= 1.3453 ZZ= 26.8140 Eigenvalues: 23.1074 26.1188 36.2109 50 H Isotropic = 28.6890 Anisotropy = 13.3785 XX= 31.5974 YX= -6.5305 ZX= 3.8927 XY= -4.9490 YY= 29.1224 ZY= -0.9812 XZ= 4.0240 YZ= -2.2296 ZZ= 25.3470 Eigenvalues: 23.0304 25.4285 37.6079 51 H Isotropic = 30.1651 Anisotropy = 5.9908 XX= 29.6487 YX= 1.1920 ZX= -4.2549 XY= -0.0489 YY= 30.5407 ZY= 2.0086 XZ= -3.9175 YZ= 0.4906 ZZ= 30.3060 Eigenvalues: 25.5537 30.7827 34.1590 52 H Isotropic = 29.5662 Anisotropy = 8.9100 XX= 29.3495 YX= -4.1292 ZX= 0.9755 XY= -4.0617 YY= 32.7573 ZY= 0.0053 XZ= 0.0798 YZ= 1.6307 ZZ= 26.5919 Eigenvalues: 25.7039 27.4885 35.5062 53 H Isotropic = 31.2442 Anisotropy = 7.8152 XX= 30.0526 YX= 0.6945 ZX= 0.8066 XY= 1.8868 YY= 32.0672 ZY= 4.1413 XZ= 1.9507 YZ= 3.9644 ZZ= 31.6127 Eigenvalues: 27.7735 29.5047 36.4543 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= 2.00D+02 3.47D+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= 2.52D+01 8.67D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 2.25D-01 4.80D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 6.19D-04 1.79D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 8.19D-07 8.91D-05. 102 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 7.18D-10 1.77D-06. 6 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 6.72D-13 7.27D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 8.80D-16 2.28D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 906 with 162 vectors. Isotropic polarizability for W= 0.000000 301.70 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.270743D+02 0.203684D+02 0.243475D+02 2 -0.285920D+02 -0.160044D+02 -0.153250D+02 3 0.437129D+02 -0.822520D+01 -0.378688D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.178006D+02 0.222945D+02 0.118948D+03 2 -0.457991D+01 -0.903146D+01 -0.464964D+02 3 -0.128189D+02 0.132084D+02 -0.876916D+01 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.544547D+01 0.427021D+01 -0.374899D+01 2 0.427021D+01 0.938582D+01 0.172656D+01 3 -0.374899D+01 0.172656D+01 0.334265D+01 OR G Eigenvalues: -8.0436 4.7215 10.6051 Iso= -2.4277 Eigenvectors: (1) 0.906168 -0.255403 0.337089 (2) -0.354009 -0.022000 0.934983 (3) 0.231381 0.966584 0.110351 w= 0.000000 a.u., Optical Rotation Beta= -2.4277 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -267.66 deg. AAT (total): -0.0864 -0.0715 -0.0458 0.0892 -0.2696 -0.2460 0.0906 0.3814 0.1772 0.0176 -0.0990 -0.0162 -0.1111 0.2283 -0.1633 -0.0917 0.0119 0.0189 -0.0493 -0.0374 0.2410 0.1665 0.0934 0.0553 -0.1241 0.0136 0.0305 0.0956 0.0731 -0.0328 -0.1047 -0.0491 0.0043 0.1092 -0.1148 -0.0331 0.4654 -0.6599 0.2402 0.0462 -0.3237 0.3394 -0.7011 0.8703 -0.1297 0.0329 -0.3127 -1.2684 0.7930 -0.0349 -0.8946 1.0884 0.4387 -0.4324 -0.7845 0.6519 -0.0989 -0.7114 0.3765 -0.0502 0.4441 -0.4660 0.4232 0.1338 0.0353 0.0087 0.3040 -0.0363 0.2824 -0.2249 -0.2884 0.0195 -0.1938 0.0783 0.0129 0.1255 0.0617 -0.0396 0.0209 -0.0852 0.1402 -0.0479 -0.0599 0.0904 0.0263 0.0981 0.0314 -0.1167 0.1312 -0.0859 0.2911 0.5153 1.6711 -0.5427 0.0453 0.9942 -1.3916 -1.0828 -0.2349 0.0102 -0.0651 0.1216 -0.2187 0.0988 -0.0484 -0.2433 0.3404 -0.2350 0.0271 0.0020 0.1797 -0.0055 -0.0123 0.1140 -0.0248 -0.0374 0.0184 0.3116 -0.4093 -0.1940 0.0081 -0.1096 -0.0972 -0.1154 0.1909 0.0654 -0.0647 0.0628 -0.2148 0.1649 0.0567 0.0311 -0.0060 0.0305 -0.0612 -0.1264 0.0857 -0.0359 -0.0755 0.0877 -0.0076 0.0080 0.0679 0.0115 0.0645 0.0854 -0.0947 -0.0326 -0.0763 0.0653 0.1163 -0.1253 0.0231 0.0121 -0.1254 -0.0079 0.0375 -0.0694 -0.0602 0.1717 -0.1694 0.2775 -0.1912 0.0555 0.0868 -0.1006 0.1891 -0.0811 -0.2414 0.1694 -0.0060 0.0485 -0.0554 -0.0284 0.0517 -0.0596 -0.0114 0.0594 -0.0535 0.0102 -0.0411 -0.0232 0.0150 0.1519 -0.0787 -0.2519 0.0153 0.0641 0.0901 -0.0887 0.1158 0.0117 -0.1439 -0.0047 0.2277 -0.1192 0.0033 0.0251 -0.1189 -0.1729 -0.2155 -0.1444 -0.0301 -0.1572 0.3565 0.1242 0.2066 0.0143 -0.0510 -0.0660 0.0004 0.0561 -0.0209 0.1138 -0.1406 -0.1113 0.0125 0.0260 0.0547 -0.0348 -0.0054 -0.0293 0.0817 -0.0036 0.0051 0.0242 -0.0351 0.0615 -0.1258 0.1015 -0.0790 -0.0580 0.1489 -0.1057 -0.0948 0.1531 -0.1183 0.0887 -0.0471 0.0588 0.1711 -0.3261 0.1864 0.0476 -0.0667 -0.1579 0.0422 -0.0334 0.2416 -0.0003 -0.0615 -0.0251 -0.0135 0.0977 0.2021 -0.1012 -0.0126 -0.1068 -0.0425 0.0241 -0.0188 -0.0914 0.4432 0.2194 0.0324 0.1087 -0.1180 0.0442 -0.1393 -0.1433 0.0057 -0.0503 0.1346 0.1431 -0.0078 0.0842 -0.1488 0.0402 0.0091 -0.0856 0.3149 0.0250 -0.1345 -0.0213 -0.1620 0.1521 -0.2918 0.0796 0.1148 -0.3679 -0.1570 0.0560 0.1163 -0.1040 0.0982 -0.0541 -0.2031 -0.0089 0.0015 0.0391 0.1198 -0.1303 0.5442 -0.1495 0.1043 0.1166 -0.0003 -0.0517 0.0109 -0.0110 -0.1111 0.2332 0.1606 0.0983 0.1818 -0.0780 -0.3222 -0.1432 0.0931 0.0557 -0.1752 -0.0183 -0.0048 -0.0288 0.0324 0.3182 0.0077 -0.1181 0.0789 -0.0582 -0.1428 -0.2667 -0.0448 0.0169 -0.1961 -0.0615 0.2434 -0.0596 0.0298 0.1306 -0.1437 -0.0048 0.1646 -0.0526 -0.0631 0.2307 -0.2676 0.6962 0.1972 -0.2846 -0.0784 0.0193 0.0438 -0.0178 -0.1271 -0.0987 0.0833 0.0033 -0.0655 0.0431 -0.0460 0.1561 -0.1782 -0.2177 0.1165 -0.0238 -0.0453 0.1242 -0.0576 0.1356 -0.1613 0.2585 0.0318 0.0042 -0.0599 -0.0787 -0.0261 -0.1258 -0.0224 0.3579 -0.2955 -0.3490 0.0865 -0.2458 0.1063 0.0563 0.0211 0.0813 -0.3029 -0.0045 0.4801 0.0261 -0.7170 -0.0252 0.4233 -0.0073 -0.3732 -0.0250 0.0939 0.2917 0.4626 -0.0760 0.0300 -0.1257 -0.2911 0.2534 0.1267 -0.2137 -0.3356 -0.6633 0.4450 -0.1610 -0.1955 0.2677 0.0228 -0.0681 0.0543 0.1875 0.1054 0.0338 0.0662 0.0018 -0.1116 0.0420 0.0776 -0.0217 -0.2912 -0.1313 -0.1726 0.1158 0.1490 0.2530 -0.1128 -0.2401 -0.1866 0.1137 0.1295 -0.0246 0.2226 0.1926 0.0699 0.0632 0.2178 0.2273 -0.0783 -0.0518 0.0109 -0.0543 -0.0297 -0.0196 0.2426 0.0691 0.1505 -0.0017 -0.0449 0.0110 -0.2714 0.1346 -0.2458 -0.0322 -0.0681 -0.1668 0.2276 0.0884 -0.2269 0.1559 0.0902 -0.0436 -0.0657 -0.0975 0.1743 -0.1779 -0.0389 0.2093 0.0265 -0.1500 0.1245 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 -- -88.87862 -88.87606 -19.13279 -10.27296 -10.26047 Alpha occ. eigenvalues -- -10.22654 -10.22547 -10.21202 -10.21185 -10.19695 Alpha occ. eigenvalues -- -10.19524 -10.18835 -10.18458 -10.18425 -10.18365 Alpha occ. eigenvalues -- -10.18237 -10.18122 -10.17783 -10.17621 -10.17221 Alpha occ. eigenvalues -- -10.17153 -10.16931 -10.16301 -7.93988 -7.93692 Alpha occ. eigenvalues -- -5.90498 -5.90205 -5.90155 -5.89853 -5.89435 Alpha occ. eigenvalues -- -5.89151 -1.03498 -0.86808 -0.85847 -0.82787 Alpha occ. eigenvalues -- -0.78541 -0.77531 -0.76110 -0.74971 -0.73488 Alpha occ. eigenvalues -- -0.72869 -0.69702 -0.67444 -0.67023 -0.65751 Alpha occ. eigenvalues -- -0.64435 -0.61483 -0.59671 -0.58932 -0.58682 Alpha occ. eigenvalues -- -0.54578 -0.53772 -0.50903 -0.49046 -0.48362 Alpha occ. eigenvalues -- -0.47995 -0.47408 -0.46607 -0.46060 -0.45069 Alpha occ. eigenvalues -- -0.44924 -0.43967 -0.43181 -0.42823 -0.41853 Alpha occ. eigenvalues -- -0.40858 -0.40587 -0.39940 -0.39593 -0.39305 Alpha occ. eigenvalues -- -0.38353 -0.37951 -0.37633 -0.37187 -0.36781 Alpha occ. eigenvalues -- -0.36317 -0.36005 -0.35626 -0.35388 -0.34444 Alpha occ. eigenvalues -- -0.33969 -0.33720 -0.33031 -0.32660 -0.32229 Alpha occ. eigenvalues -- -0.31687 -0.31056 -0.30453 -0.30020 -0.29330 Alpha occ. eigenvalues -- -0.28584 -0.23776 -0.23528 -0.22849 -0.22514 Alpha virt. eigenvalues -- -0.02365 -0.00470 0.02215 0.03446 0.05947 Alpha virt. eigenvalues -- 0.06690 0.08023 0.09072 0.09666 0.10106 Alpha virt. eigenvalues -- 0.11567 0.11624 0.12086 0.12538 0.12945 Alpha virt. eigenvalues -- 0.13869 0.14382 0.14635 0.15038 0.15155 Alpha virt. eigenvalues -- 0.15858 0.16846 0.17085 0.17493 0.17866 Alpha virt. eigenvalues -- 0.18305 0.18786 0.19145 0.19469 0.19668 Alpha virt. eigenvalues -- 0.19787 0.20481 0.20796 0.21247 0.21632 Alpha virt. eigenvalues -- 0.21995 0.22092 0.22781 0.23193 0.23473 Alpha virt. eigenvalues -- 0.23768 0.24080 0.24793 0.25635 0.26092 Alpha virt. eigenvalues -- 0.26964 0.27183 0.27864 0.28297 0.29465 Alpha virt. eigenvalues -- 0.30318 0.30958 0.31684 0.32576 0.34978 Alpha virt. eigenvalues -- 0.35517 0.38399 0.38745 0.39729 0.40284 Alpha virt. eigenvalues -- 0.41081 0.42114 0.44579 0.45266 0.46594 Alpha virt. eigenvalues -- 0.47249 0.48503 0.49352 0.50391 0.51097 Alpha virt. eigenvalues -- 0.52267 0.52745 0.54177 0.54464 0.55456 Alpha virt. eigenvalues -- 0.55944 0.57226 0.57504 0.58480 0.58631 Alpha virt. eigenvalues -- 0.58934 0.59690 0.60537 0.61241 0.61547 Alpha virt. eigenvalues -- 0.62633 0.62823 0.63893 0.64354 0.64794 Alpha virt. eigenvalues -- 0.65155 0.65890 0.66600 0.67373 0.68949 Alpha virt. eigenvalues -- 0.69307 0.70034 0.70101 0.70596 0.71959 Alpha virt. eigenvalues -- 0.72397 0.72759 0.74066 0.74945 0.75448 Alpha virt. eigenvalues -- 0.76174 0.78924 0.79114 0.80291 0.80465 Alpha virt. eigenvalues -- 0.81258 0.81639 0.81957 0.82541 0.83457 Alpha virt. eigenvalues -- 0.83671 0.84447 0.84984 0.85503 0.85750 Alpha virt. eigenvalues -- 0.86656 0.87082 0.87545 0.87828 0.88046 Alpha virt. eigenvalues -- 0.88367 0.88837 0.89305 0.89609 0.89985 Alpha virt. eigenvalues -- 0.90438 0.90735 0.90869 0.92148 0.92330 Alpha virt. eigenvalues -- 0.92547 0.93270 0.93425 0.94012 0.94630 Alpha virt. eigenvalues -- 0.95752 0.95851 0.96260 0.96854 0.97834 Alpha virt. eigenvalues -- 0.98376 0.98840 0.99859 1.00336 1.00866 Alpha virt. eigenvalues -- 1.01725 1.02326 1.03185 1.03781 1.05273 Alpha virt. eigenvalues -- 1.06329 1.06658 1.07740 1.09918 1.11336 Alpha virt. eigenvalues -- 1.12031 1.12489 1.14046 1.14829 1.15456 Alpha virt. eigenvalues -- 1.17208 1.19477 1.20846 1.22684 1.23357 Alpha virt. eigenvalues -- 1.24995 1.26970 1.27531 1.30273 1.30691 Alpha virt. eigenvalues -- 1.34383 1.37238 1.37555 1.40600 1.40777 Alpha virt. eigenvalues -- 1.41737 1.43131 1.44757 1.46471 1.46949 Alpha virt. eigenvalues -- 1.48871 1.49620 1.52033 1.52450 1.54610 Alpha virt. eigenvalues -- 1.56588 1.58166 1.58349 1.60022 1.60892 Alpha virt. eigenvalues -- 1.61925 1.62939 1.64477 1.65081 1.66468 Alpha virt. eigenvalues -- 1.68357 1.69559 1.70976 1.71559 1.72195 Alpha virt. eigenvalues -- 1.73067 1.73514 1.74483 1.76395 1.76858 Alpha virt. eigenvalues -- 1.77499 1.78929 1.79631 1.80693 1.82123 Alpha virt. eigenvalues -- 1.82795 1.83618 1.84465 1.85020 1.86218 Alpha virt. eigenvalues -- 1.87035 1.88144 1.88494 1.89606 1.90146 Alpha virt. eigenvalues -- 1.91267 1.92027 1.93042 1.93396 1.94078 Alpha virt. eigenvalues -- 1.94632 1.95470 1.96233 1.96891 1.97035 Alpha virt. eigenvalues -- 1.99319 1.99597 1.99848 2.00482 2.01662 Alpha virt. eigenvalues -- 2.03146 2.04421 2.05254 2.05505 2.05886 Alpha virt. eigenvalues -- 2.06284 2.06653 2.08428 2.09353 2.09580 Alpha virt. eigenvalues -- 2.11010 2.12341 2.12540 2.13346 2.13731 Alpha virt. eigenvalues -- 2.14286 2.14457 2.15108 2.15896 2.16324 Alpha virt. eigenvalues -- 2.17757 2.17936 2.19022 2.19379 2.20469 Alpha virt. eigenvalues -- 2.21988 2.22778 2.23368 2.24686 2.25218 Alpha virt. eigenvalues -- 2.27037 2.27922 2.29074 2.29204 2.30121 Alpha virt. eigenvalues -- 2.31034 2.31321 2.33788 2.34374 2.34815 Alpha virt. eigenvalues -- 2.36268 2.36885 2.38860 2.39010 2.39551 Alpha virt. eigenvalues -- 2.39974 2.41332 2.43117 2.43558 2.44305 Alpha virt. eigenvalues -- 2.45592 2.46839 2.47994 2.48772 2.49581 Alpha virt. eigenvalues -- 2.49951 2.51019 2.51697 2.53073 2.53292 Alpha virt. eigenvalues -- 2.54799 2.55283 2.55930 2.56956 2.58943 Alpha virt. eigenvalues -- 2.59870 2.60422 2.60722 2.63011 2.63576 Alpha virt. eigenvalues -- 2.64431 2.65673 2.66569 2.67519 2.68178 Alpha virt. eigenvalues -- 2.69012 2.69443 2.70273 2.70993 2.72052 Alpha virt. eigenvalues -- 2.72747 2.74674 2.75441 2.76308 2.77635 Alpha virt. eigenvalues -- 2.78209 2.79310 2.79640 2.80645 2.81170 Alpha virt. eigenvalues -- 2.81712 2.82209 2.82334 2.84396 2.85276 Alpha virt. eigenvalues -- 2.86278 2.86511 2.88174 2.88513 2.89326 Alpha virt. eigenvalues -- 2.90203 2.91403 2.91554 2.92729 2.93234 Alpha virt. eigenvalues -- 2.95030 2.95772 2.98374 3.00330 3.02379 Alpha virt. eigenvalues -- 3.04547 3.05993 3.07984 3.11080 3.13885 Alpha virt. eigenvalues -- 3.21889 3.22574 3.25047 3.26088 3.26821 Alpha virt. eigenvalues -- 3.28424 3.30693 3.32113 3.32782 3.34427 Alpha virt. eigenvalues -- 3.35107 3.36651 3.42282 3.43330 3.43968 Alpha virt. eigenvalues -- 3.44256 3.45098 3.45681 3.46539 3.47003 Alpha virt. eigenvalues -- 3.47949 3.48597 3.49778 3.50322 3.52031 Alpha virt. eigenvalues -- 3.55189 3.56510 3.57582 3.58252 3.59653 Alpha virt. eigenvalues -- 3.92839 4.00537 4.12542 4.21561 4.27933 Alpha virt. eigenvalues -- 4.34679 4.36438 4.41745 4.43566 4.46719 Alpha virt. eigenvalues -- 4.52793 4.55924 4.57344 4.58936 4.63173 Alpha virt. eigenvalues -- 4.67240 4.68411 4.76133 4.77615 4.82495 Alpha virt. eigenvalues -- 4.85365 4.92182 4.98144 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.208379 2 C -0.047881 3 H 0.116010 4 H 0.107523 5 C -0.036722 6 C 0.454085 7 C -0.243205 8 C -0.168038 9 C -0.317164 10 C -0.144199 11 O -0.511516 12 C 0.117840 13 H 0.111359 14 C -0.057644 15 H 0.085415 16 C -0.205159 17 C -0.199855 18 C -0.182995 19 H 0.108823 20 H 0.107265 21 H 0.112025 22 H 0.099916 23 C -0.232853 24 H 0.087937 25 C -0.317228 26 H 0.099248 27 H 0.103602 28 H 0.119104 29 H 0.107590 30 C 0.010757 31 C -0.328379 32 H 0.103845 33 H 0.103056 34 H 0.104719 35 H 0.115234 36 H 0.098352 37 H 0.096951 38 H 0.127611 39 C -0.302654 40 H 0.120405 41 H 0.113080 42 H 0.110528 43 S 0.088424 44 S 0.083485 45 C -0.340325 46 C -0.333732 47 H 0.156738 48 H 0.155892 49 H 0.157061 50 H 0.159098 51 H 0.108865 52 H 0.122808 53 H 0.103279 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.015153 2 C 0.072524 5 C -0.036722 6 C 0.454085 7 C -0.004235 8 C -0.082624 9 C 0.017788 10 C 0.079409 11 O -0.511516 12 C 0.117840 14 C 0.030293 16 C -0.002309 17 C 0.016233 18 C 0.028947 23 C -0.006159 25 C -0.005607 30 C 0.010757 31 C -0.017842 39 C -0.302654 43 S 0.088424 44 S 0.083485 45 C -0.027695 46 C -0.017573 APT charges: 1 1 C 0.113863 2 C 0.024998 3 H -0.001832 4 H -0.069618 5 C -0.056514 6 C 0.924730 7 C -0.119629 8 C -0.123678 9 C 0.035683 10 C 0.024015 11 O -0.878332 12 C 0.030666 13 H 0.021129 14 C 0.147086 15 H 0.013454 16 C 0.088216 17 C 0.095285 18 C 0.134826 19 H -0.022915 20 H -0.069358 21 H -0.024150 22 H -0.053645 23 C 0.047504 24 H -0.088237 25 C 0.086567 26 H -0.059911 27 H -0.036999 28 H 0.008205 29 H -0.055180 30 C 0.136192 31 C 0.045656 32 H -0.041505 33 H -0.049611 34 H -0.015408 35 H 0.023396 36 H -0.032268 37 H -0.043317 38 H -0.025581 39 C 0.396775 40 H -0.068068 41 H -0.041082 42 H -0.033311 43 S -0.299988 44 S -0.276894 45 C 0.156091 46 C 0.130868 47 H -0.011364 48 H -0.030359 49 H -0.032267 50 H 0.001884 51 H -0.011167 52 H 0.012263 53 H -0.027166 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.042414 2 C -0.043070 5 C -0.056514 6 C 0.924730 7 C -0.124081 8 C -0.110224 9 C 0.009613 10 C -0.050378 11 O -0.878332 12 C 0.030666 14 C 0.058849 16 C -0.008694 17 C 0.003013 18 C 0.057031 23 C 0.000529 25 C -0.019956 30 C 0.136192 31 C -0.006532 39 C 0.396775 43 S -0.299988 44 S -0.276894 45 C 0.114367 46 C 0.100485 Electronic spatial extent (au): = 7358.3508 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.2556 Y= -2.9430 Z= -0.4501 Tot= 4.4117 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.3175 YY= -152.0353 ZZ= -157.9890 XY= 1.7912 XZ= -3.8527 YZ= 3.6818 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4631 YY= 1.7453 ZZ= -4.2084 XY= 1.7912 XZ= -3.8527 YZ= 3.6818 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 38.6182 YYY= -33.9237 ZZZ= -9.7513 XYY= 51.7612 XXY= -50.9149 XXZ= -16.3598 XZZ= -6.0834 YZZ= 8.4449 YYZ= 2.8091 XYZ= -10.4917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5760.3995 YYYY= -2762.3833 ZZZZ= -1333.5649 XXXY= -136.2047 XXXZ= -45.8946 YYYX= -17.3302 YYYZ= 16.9250 ZZZX= 10.0613 ZZZY= 0.0377 XXYY= -1390.3194 XXZZ= -1224.4239 YYZZ= -684.6797 XXYZ= 9.0701 YYXZ= -19.2558 ZZXY= -5.2627 N-N= 2.574995127934D+03 E-N=-9.024664153782D+03 KE= 1.640918146836D+03 Exact polarizability: 328.929 -3.989 306.857 17.082 12.876 269.301 Approx polarizability: 366.426 -7.922 371.542 28.697 18.817 343.295 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 --- 0.0019 0.0020 0.0027 4.5379 10.1594 11.9108 Low frequencies --- 39.6475 61.4687 70.6522 Diagonal vibrational polarizability: 52.1575464 32.1174991 29.5285274 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 -- 39.5170 61.4634 70.6503 Red. masses -- 3.4488 4.4874 4.8799 Frc consts -- 0.0032 0.0100 0.0144 IR Inten -- 2.3448 4.3232 0.0730 Dip. str. -- 236.7188 280.6067 4.1194 Rot. str. -- 7.1251 -8.6725 0.2449 E-M angle -- 66.5833 112.8150 80.2316 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.02 -0.04 0.08 0.05 -0.01 0.11 0.08 2 6 -0.02 -0.02 0.02 0.01 0.02 0.01 0.00 0.05 0.02 3 1 -0.04 -0.01 0.01 -0.02 0.06 0.14 0.00 0.09 0.16 4 1 -0.03 -0.01 0.02 -0.09 0.15 0.06 -0.04 0.18 0.08 5 6 -0.01 -0.02 -0.01 0.03 0.04 0.02 0.00 0.04 -0.01 6 6 0.01 -0.02 -0.03 -0.02 0.04 0.11 0.02 0.01 -0.03 7 6 0.00 -0.04 0.01 0.02 0.09 0.01 0.03 -0.01 0.01 8 6 -0.03 0.01 0.02 -0.04 0.08 -0.02 -0.01 0.08 0.05 9 6 -0.03 -0.01 -0.02 0.13 0.08 0.03 -0.03 0.05 -0.04 10 6 0.01 -0.03 0.04 -0.04 -0.08 -0.07 0.03 0.02 0.08 11 8 0.04 -0.01 -0.08 -0.08 0.01 0.22 0.03 0.01 -0.07 12 6 -0.04 0.01 0.03 0.00 0.04 -0.01 0.04 0.03 0.06 13 1 -0.01 -0.05 0.05 0.04 0.10 -0.04 0.05 0.02 0.02 14 6 -0.02 -0.01 0.01 0.06 0.02 -0.04 0.07 -0.08 0.02 15 1 -0.02 0.02 0.01 -0.06 0.09 -0.07 -0.04 0.09 -0.01 16 6 -0.05 -0.02 0.04 0.13 0.04 -0.01 0.15 -0.06 0.09 17 6 0.03 -0.02 0.03 -0.05 -0.10 -0.07 0.08 0.05 0.05 18 6 0.02 -0.02 0.02 0.00 -0.03 -0.07 0.03 0.03 0.01 19 1 0.04 -0.02 0.02 -0.09 -0.12 -0.02 0.11 0.06 0.01 20 1 0.05 -0.02 0.04 -0.06 -0.14 -0.12 0.12 0.06 0.10 21 1 0.03 -0.01 0.00 -0.01 -0.05 -0.08 0.04 0.02 -0.02 22 1 0.01 -0.03 0.03 0.04 0.00 -0.14 -0.01 0.05 0.03 23 6 -0.06 -0.01 0.04 0.04 0.04 0.03 0.11 0.01 0.12 24 1 -0.01 0.00 0.00 0.08 -0.03 -0.07 0.08 -0.16 -0.01 25 6 -0.05 0.06 0.02 0.04 -0.07 -0.12 0.08 -0.09 0.02 26 1 -0.06 -0.01 0.05 0.17 0.01 -0.08 0.19 -0.11 0.09 27 1 -0.05 -0.05 0.04 0.19 0.08 0.04 0.18 -0.06 0.13 28 1 -0.06 -0.03 0.05 0.04 0.03 0.09 0.11 0.04 0.17 29 1 -0.08 0.00 0.06 0.01 0.04 0.00 0.12 0.01 0.15 30 6 -0.03 0.03 0.01 0.00 -0.01 -0.06 0.04 -0.05 0.00 31 6 0.00 0.05 -0.02 -0.09 -0.05 -0.06 -0.02 -0.04 -0.08 32 1 -0.06 0.09 0.01 0.02 -0.12 -0.14 0.06 -0.07 0.01 33 1 -0.04 0.06 0.01 0.05 -0.07 -0.14 0.09 -0.15 -0.01 34 1 -0.07 0.05 0.04 0.09 -0.05 -0.15 0.13 -0.09 0.06 35 1 0.02 0.04 -0.03 -0.13 -0.02 0.02 -0.05 -0.02 -0.12 36 1 0.01 0.06 -0.03 -0.06 -0.07 -0.12 -0.02 -0.11 -0.11 37 1 -0.01 0.08 -0.02 -0.17 -0.11 -0.10 -0.03 0.00 -0.08 38 1 0.03 -0.08 0.00 0.01 0.16 0.03 0.02 -0.04 0.00 39 6 -0.01 -0.02 0.03 -0.03 -0.04 0.00 -0.02 0.01 0.02 40 1 -0.03 -0.01 0.02 0.05 0.01 -0.01 0.02 0.07 -0.01 41 1 0.01 -0.04 0.05 -0.01 -0.06 -0.11 0.01 -0.01 0.12 42 1 0.01 -0.03 0.05 -0.06 -0.11 -0.08 0.05 0.02 0.10 43 16 -0.02 -0.02 0.03 -0.07 -0.09 0.07 -0.08 0.09 -0.06 44 16 -0.04 -0.05 0.04 -0.01 -0.01 -0.01 -0.08 -0.13 0.00 45 6 0.23 0.07 -0.19 0.07 -0.01 -0.02 -0.13 0.01 -0.15 46 6 0.14 0.16 -0.11 0.04 0.06 -0.05 -0.11 -0.08 -0.08 47 1 0.32 0.23 -0.28 0.09 0.03 -0.06 -0.13 0.06 -0.19 48 1 0.35 -0.12 -0.26 0.15 -0.08 -0.02 -0.15 -0.03 -0.20 49 1 0.08 0.34 -0.06 -0.01 0.12 -0.06 -0.08 -0.05 -0.04 50 1 0.23 0.17 -0.19 0.11 0.09 -0.08 -0.15 -0.14 -0.12 51 1 -0.05 0.00 -0.04 0.19 0.10 0.10 -0.09 0.08 -0.07 52 1 -0.01 -0.01 -0.04 0.09 0.07 0.05 0.01 0.07 -0.07 53 1 -0.04 -0.01 0.00 0.18 0.09 -0.06 -0.05 0.03 0.00 4 5 6 A A A Frequencies -- 93.1618 129.2126 154.9277 Red. masses -- 4.6043 3.6040 6.8115 Frc consts -- 0.0235 0.0355 0.0963 IR Inten -- 1.1308 0.0508 0.8441 Dip. str. -- 48.4253 1.5678 21.7359 Rot. str. -- -0.6736 -0.0970 -1.3057 E-M angle -- 93.0076 91.8708 112.1977 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.07 -0.02 -0.03 -0.04 0.00 0.00 0.00 2 6 -0.01 -0.01 0.04 0.02 -0.01 0.00 -0.05 -0.04 -0.08 3 1 0.04 0.00 0.11 -0.06 -0.03 -0.09 -0.03 -0.01 -0.01 4 1 -0.02 0.05 0.07 0.01 -0.09 -0.04 0.08 0.01 -0.03 5 6 -0.02 0.00 0.08 0.02 -0.01 0.02 -0.05 0.01 0.02 6 6 0.05 0.02 -0.03 0.02 -0.07 0.06 -0.02 0.05 0.01 7 6 0.08 -0.01 0.01 0.08 -0.07 0.06 0.03 0.05 0.02 8 6 0.01 -0.03 0.04 -0.04 0.03 -0.01 0.00 0.01 0.08 9 6 -0.10 -0.06 0.10 0.04 -0.01 0.03 -0.02 -0.04 0.07 10 6 -0.10 -0.03 -0.11 0.00 0.06 0.02 -0.08 -0.03 -0.09 11 8 0.11 0.04 -0.15 -0.04 -0.12 0.08 -0.03 0.05 0.00 12 6 0.02 -0.02 0.02 -0.09 0.01 0.06 0.02 0.03 0.05 13 1 0.07 0.00 0.07 0.06 -0.08 0.12 0.05 0.08 0.04 14 6 0.08 -0.02 -0.01 0.06 -0.04 0.01 0.06 0.02 0.03 15 1 -0.01 -0.03 0.02 0.01 0.08 -0.05 0.01 0.00 0.12 16 6 0.09 -0.02 0.02 0.02 -0.07 0.10 0.10 0.03 0.05 17 6 -0.13 0.06 0.03 0.00 0.04 0.00 -0.11 0.03 -0.02 18 6 0.00 0.05 0.16 -0.03 0.01 -0.01 -0.04 0.03 0.05 19 1 -0.24 0.13 0.05 0.02 0.02 -0.01 -0.17 0.06 -0.01 20 1 -0.15 0.06 0.02 -0.01 0.05 0.01 -0.13 0.02 -0.03 21 1 0.02 0.17 0.28 -0.07 -0.04 -0.02 -0.03 0.09 0.11 22 1 0.09 -0.08 0.21 -0.06 0.05 -0.03 0.01 -0.04 0.06 23 6 0.01 -0.03 0.05 -0.10 -0.05 0.15 0.07 0.05 0.06 24 1 0.10 -0.03 -0.03 0.11 -0.05 -0.05 0.06 -0.02 0.02 25 6 0.01 0.05 -0.06 -0.10 0.10 -0.12 0.03 0.05 0.01 26 1 0.09 -0.01 -0.03 0.02 -0.05 0.05 0.13 0.01 0.04 27 1 0.13 -0.02 0.06 0.08 -0.11 0.16 0.12 0.05 0.07 28 1 0.01 -0.08 0.10 -0.10 -0.12 0.23 0.08 0.08 0.08 29 1 -0.05 -0.01 0.03 -0.18 -0.01 0.15 0.10 0.03 0.05 30 6 0.05 0.01 -0.03 -0.05 0.04 -0.03 0.04 0.03 0.03 31 6 0.08 0.04 -0.08 -0.05 0.07 -0.10 0.06 0.05 0.01 32 1 0.00 0.05 -0.07 -0.19 0.11 -0.16 0.07 -0.01 0.03 33 1 0.03 0.09 -0.07 -0.03 0.15 -0.18 0.01 0.10 0.05 34 1 -0.02 0.05 -0.08 -0.15 0.08 -0.10 0.02 0.06 -0.06 35 1 0.11 0.01 -0.05 0.00 0.01 0.09 0.10 0.01 0.11 36 1 0.13 0.08 -0.13 0.11 0.16 -0.27 0.13 0.11 -0.06 37 1 0.01 0.08 -0.10 -0.28 0.05 -0.19 -0.05 0.03 -0.03 38 1 0.12 -0.05 0.01 0.15 -0.09 0.06 0.03 0.03 0.02 39 6 -0.05 -0.01 -0.03 0.03 0.02 -0.01 -0.07 -0.06 -0.12 40 1 0.02 -0.01 0.02 0.01 -0.04 0.03 0.02 -0.05 -0.13 41 1 0.02 -0.07 -0.15 -0.04 0.07 0.04 -0.06 -0.06 -0.08 42 1 -0.19 -0.07 -0.20 0.04 0.09 0.03 -0.11 0.00 -0.14 43 16 -0.10 -0.08 0.07 0.06 0.05 -0.06 0.15 -0.10 -0.19 44 16 0.05 0.06 -0.09 0.06 0.02 -0.04 -0.21 -0.01 0.03 45 6 -0.04 -0.03 0.06 -0.02 0.01 -0.01 0.13 -0.05 -0.02 46 6 -0.01 0.02 -0.07 0.01 -0.03 -0.02 0.00 -0.01 0.18 47 1 -0.10 -0.07 0.07 -0.05 -0.03 0.02 0.29 -0.02 0.01 48 1 0.02 0.00 0.13 -0.06 0.06 0.01 0.04 -0.09 -0.12 49 1 -0.07 -0.01 -0.14 0.03 -0.08 -0.02 0.13 -0.02 0.29 50 1 0.05 0.06 -0.08 -0.03 -0.04 0.00 -0.10 0.01 0.30 51 1 -0.09 -0.10 0.06 0.14 -0.02 0.10 -0.02 -0.06 0.05 52 1 -0.12 -0.07 0.10 -0.04 -0.06 0.04 -0.01 -0.01 0.11 53 1 -0.13 -0.04 0.13 0.06 0.07 -0.05 0.00 -0.07 0.08 7 8 9 A A A Frequencies -- 159.3506 167.4463 183.4756 Red. masses -- 2.7420 3.3722 1.6307 Frc consts -- 0.0410 0.0557 0.0323 IR Inten -- 2.3505 1.0920 1.5938 Dip. str. -- 58.8444 26.0176 34.6547 Rot. str. -- 5.8084 1.5041 -18.3335 E-M angle -- 71.9608 62.3006 134.6760 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.05 0.02 -0.03 -0.05 0.00 -0.03 -0.05 2 6 0.01 0.00 -0.03 -0.01 0.03 -0.01 0.00 0.00 -0.01 3 1 -0.06 0.01 -0.05 0.05 0.00 -0.10 -0.01 -0.02 -0.10 4 1 -0.05 0.00 -0.04 0.04 -0.06 -0.05 0.01 -0.08 -0.05 5 6 0.05 0.03 0.01 0.02 0.05 -0.02 0.02 0.01 0.00 6 6 0.03 0.05 0.01 0.03 0.02 0.01 -0.01 0.04 0.01 7 6 -0.03 0.00 0.09 0.08 -0.02 0.10 -0.05 0.02 0.02 8 6 -0.05 0.03 -0.04 0.03 -0.09 -0.02 0.00 -0.02 -0.04 9 6 0.06 0.01 0.03 0.05 0.07 -0.03 0.07 0.00 0.03 10 6 0.02 -0.01 -0.04 0.01 0.00 -0.02 0.02 0.00 -0.01 11 8 0.11 0.10 -0.06 0.00 -0.01 -0.04 0.05 0.08 -0.02 12 6 -0.07 -0.02 0.03 0.00 -0.12 0.03 -0.02 -0.03 0.00 13 1 -0.04 0.00 0.13 0.05 -0.01 0.22 -0.03 0.03 0.00 14 6 -0.04 -0.01 0.04 0.07 0.02 0.05 -0.02 -0.04 0.00 15 1 -0.04 0.06 -0.08 0.03 -0.08 -0.03 0.01 0.00 -0.06 16 6 -0.03 0.00 0.03 0.04 0.01 -0.01 0.03 -0.02 0.00 17 6 0.03 0.05 0.00 0.02 -0.02 -0.05 0.02 0.00 -0.01 18 6 0.07 0.04 0.04 0.02 0.01 -0.07 0.02 0.00 -0.01 19 1 0.00 0.09 -0.01 0.02 -0.03 -0.04 0.02 0.00 -0.01 20 1 0.04 0.05 0.02 0.03 -0.04 -0.06 0.02 0.00 -0.01 21 1 0.09 0.09 0.08 0.02 -0.01 -0.09 0.03 0.01 0.00 22 1 0.10 -0.01 0.07 0.03 0.04 -0.10 0.03 0.00 -0.01 23 6 -0.05 -0.02 0.04 -0.04 -0.11 0.00 -0.04 -0.06 0.02 24 1 -0.02 0.01 0.03 0.09 0.07 0.04 -0.02 -0.06 0.00 25 6 -0.04 -0.12 -0.03 -0.05 0.05 -0.14 -0.01 -0.04 0.08 26 1 -0.04 0.00 0.02 0.03 0.05 -0.10 0.07 -0.03 -0.07 27 1 -0.03 0.00 0.04 0.08 0.04 0.02 0.08 0.03 0.04 28 1 -0.04 0.00 0.04 -0.05 -0.20 0.05 -0.04 -0.12 0.07 29 1 -0.03 -0.03 0.02 -0.14 -0.10 -0.07 -0.11 -0.03 0.00 30 6 -0.08 -0.06 0.02 0.03 -0.03 0.03 -0.02 -0.04 0.00 31 6 -0.13 -0.08 0.00 0.11 -0.06 0.17 -0.01 -0.01 -0.07 32 1 -0.27 0.06 -0.13 -0.16 0.02 -0.19 0.32 -0.30 0.23 33 1 0.11 -0.31 -0.26 0.06 0.15 -0.22 -0.25 0.17 0.41 34 1 0.06 -0.14 0.25 -0.10 0.04 -0.17 -0.10 0.02 -0.31 35 1 -0.23 0.01 -0.28 0.12 -0.06 0.12 0.06 -0.06 0.06 36 1 -0.32 -0.28 0.16 0.03 -0.01 0.31 0.13 0.08 -0.21 37 1 0.12 0.00 0.11 0.25 -0.11 0.21 -0.20 0.01 -0.14 38 1 0.01 -0.04 0.08 0.19 -0.11 0.08 -0.06 0.03 0.02 39 6 0.01 -0.01 -0.03 -0.02 0.03 -0.01 0.01 0.01 0.00 40 1 0.02 -0.04 -0.01 -0.02 0.01 0.01 -0.01 -0.02 0.01 41 1 0.06 -0.04 -0.04 0.01 0.01 -0.03 0.02 0.00 -0.01 42 1 -0.01 -0.02 -0.06 0.01 -0.03 0.00 0.01 -0.01 0.00 43 16 0.04 -0.02 -0.03 -0.07 0.03 0.01 -0.01 0.01 0.01 44 16 0.01 0.02 -0.02 -0.08 0.01 0.03 -0.02 0.01 0.01 45 6 0.03 -0.01 0.02 -0.04 0.04 -0.02 0.00 0.02 0.00 46 6 0.02 0.00 0.02 -0.06 0.04 0.02 -0.01 0.02 0.01 47 1 0.03 -0.03 0.04 -0.01 0.07 -0.03 0.00 0.02 0.00 48 1 0.02 0.01 0.03 -0.03 0.00 -0.04 0.00 0.01 0.00 49 1 0.03 -0.02 0.01 -0.05 0.06 0.04 -0.01 0.02 0.02 50 1 0.01 0.01 0.04 -0.06 0.03 0.02 -0.01 0.02 0.01 51 1 0.04 0.01 0.01 0.15 0.05 0.05 0.21 -0.04 0.13 52 1 0.09 0.04 0.05 -0.05 0.01 -0.03 -0.06 -0.06 0.07 53 1 0.07 -0.02 0.05 0.06 0.17 -0.12 0.10 0.10 -0.09 10 11 12 A A A Frequencies -- 193.1147 213.9404 221.8121 Red. masses -- 1.4025 4.7225 2.1144 Frc consts -- 0.0308 0.1274 0.0613 IR Inten -- 0.8491 3.7013 0.8857 Dip. str. -- 17.5415 69.0184 15.9294 Rot. str. -- 7.2120 -8.8036 2.6086 E-M angle -- 71.3001 114.4774 70.0026 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.03 -0.04 -0.05 0.04 0.04 -0.09 -0.06 2 6 -0.01 0.00 -0.02 -0.06 -0.04 0.03 0.01 -0.03 0.00 3 1 0.00 -0.01 -0.06 -0.04 -0.04 0.01 -0.01 -0.08 -0.17 4 1 0.03 -0.04 -0.04 0.01 -0.06 0.03 0.12 -0.20 -0.06 5 6 0.00 0.01 -0.03 -0.08 0.00 -0.01 0.00 -0.05 0.00 6 6 -0.01 0.02 -0.01 -0.10 0.11 -0.04 -0.02 0.01 0.00 7 6 -0.01 0.02 -0.01 -0.09 0.11 -0.01 -0.07 0.05 -0.09 8 6 0.01 -0.01 0.00 -0.04 -0.04 0.10 0.04 -0.03 0.01 9 6 -0.05 0.03 -0.06 -0.04 0.04 -0.03 0.04 -0.04 0.02 10 6 0.03 -0.01 -0.01 -0.04 0.01 0.09 0.01 -0.01 -0.02 11 8 -0.03 0.01 0.05 0.00 0.18 -0.12 0.03 0.07 0.05 12 6 -0.01 -0.01 0.02 -0.03 -0.02 0.06 0.02 -0.01 0.01 13 1 0.00 0.03 -0.03 -0.04 0.17 -0.04 -0.02 0.07 -0.25 14 6 0.01 -0.01 0.01 0.00 0.01 0.04 0.00 -0.05 0.00 15 1 0.03 0.00 0.00 -0.02 -0.05 0.13 0.08 -0.01 0.02 16 6 0.03 0.00 0.02 0.12 0.04 0.04 0.01 -0.05 0.05 17 6 0.06 0.05 0.02 -0.07 -0.14 0.00 -0.01 -0.04 -0.02 18 6 0.04 0.02 0.02 -0.08 -0.06 -0.08 0.01 -0.05 0.00 19 1 0.06 0.09 -0.03 -0.04 -0.25 0.08 -0.01 -0.06 0.00 20 1 0.08 0.07 0.07 -0.11 -0.20 -0.10 -0.04 -0.04 -0.05 21 1 0.06 0.04 0.03 -0.08 -0.11 -0.14 0.01 -0.03 0.01 22 1 0.02 -0.01 0.07 -0.09 0.00 -0.14 0.02 -0.06 0.00 23 6 -0.03 -0.03 0.03 0.03 0.01 0.06 0.02 -0.03 0.04 24 1 0.00 -0.03 0.00 -0.03 -0.07 0.03 -0.04 -0.12 0.01 25 6 -0.02 0.01 -0.02 -0.05 0.02 -0.12 0.00 0.02 -0.01 26 1 0.05 -0.01 -0.03 0.19 -0.01 -0.06 0.00 -0.05 0.07 27 1 0.07 0.02 0.05 0.18 0.14 0.09 0.01 -0.08 0.04 28 1 -0.03 -0.08 0.07 0.03 0.02 0.12 0.01 -0.02 0.04 29 1 -0.08 -0.01 0.02 0.01 0.00 0.01 0.02 -0.02 0.06 30 6 -0.01 -0.01 0.01 -0.02 -0.02 0.02 0.02 0.00 0.00 31 6 -0.01 -0.01 0.02 0.02 -0.02 0.07 0.05 0.04 -0.07 32 1 0.07 -0.11 0.02 -0.08 -0.10 -0.13 -0.27 0.30 -0.13 33 1 -0.07 0.11 0.08 -0.02 0.14 -0.11 0.20 -0.19 -0.29 34 1 -0.06 0.02 -0.17 -0.08 0.04 -0.25 0.07 -0.04 0.37 35 1 0.00 -0.02 0.07 0.04 -0.04 0.08 0.08 0.01 -0.06 36 1 0.02 0.02 0.00 0.01 0.02 0.10 0.09 0.05 -0.13 37 1 -0.04 -0.04 0.01 0.04 -0.05 0.07 -0.01 0.09 -0.08 38 1 -0.03 0.02 -0.01 -0.16 0.10 -0.01 -0.23 0.15 -0.07 39 6 0.00 0.00 -0.02 0.01 -0.02 0.07 0.01 0.01 0.00 40 1 -0.01 -0.01 -0.02 -0.09 -0.01 0.03 -0.02 -0.04 0.02 41 1 0.05 -0.04 0.01 -0.16 0.09 0.10 0.02 0.01 -0.04 42 1 0.01 -0.02 -0.02 0.05 0.07 0.17 0.01 -0.03 -0.01 43 16 -0.01 -0.03 0.01 0.08 0.02 -0.02 -0.04 0.04 0.01 44 16 0.00 0.01 -0.01 0.13 -0.04 -0.01 -0.03 0.03 0.03 45 6 0.01 -0.01 0.02 0.01 -0.03 0.00 -0.03 0.05 0.00 46 6 0.01 0.01 0.00 0.06 -0.06 -0.05 -0.03 0.05 0.02 47 1 0.00 -0.03 0.03 -0.04 -0.06 0.00 -0.01 0.06 0.00 48 1 0.02 0.00 0.04 0.00 0.02 0.03 -0.03 0.04 -0.01 49 1 0.00 0.00 -0.02 0.03 -0.07 -0.08 -0.03 0.06 0.02 50 1 0.02 0.02 0.00 0.07 -0.07 -0.07 -0.03 0.03 0.00 51 1 -0.48 0.17 -0.35 -0.06 0.07 -0.02 -0.04 -0.01 -0.03 52 1 0.36 0.28 -0.13 -0.02 0.04 -0.05 0.14 0.03 0.04 53 1 -0.10 -0.32 0.26 -0.04 0.03 -0.04 0.06 -0.16 0.07 13 14 15 A A A Frequencies -- 229.1798 243.7046 252.3828 Red. masses -- 2.1770 1.7754 2.2838 Frc consts -- 0.0674 0.0621 0.0857 IR Inten -- 0.4372 0.6291 0.8093 Dip. str. -- 7.6102 10.2979 12.7924 Rot. str. -- -2.2214 -8.9442 8.3516 E-M angle -- 110.0377 160.9932 35.7646 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.03 -0.01 0.03 0.00 0.04 0.01 -0.04 2 6 -0.01 0.00 0.05 0.03 0.01 0.03 0.02 0.04 -0.01 3 1 0.00 -0.02 0.00 0.00 0.02 0.04 0.05 0.02 -0.08 4 1 0.01 -0.06 0.03 -0.07 0.04 0.02 0.06 -0.03 -0.04 5 6 0.02 0.01 0.04 0.01 -0.02 0.04 -0.02 0.05 -0.01 6 6 0.04 -0.01 0.05 0.03 -0.03 0.01 -0.03 0.04 -0.01 7 6 0.06 -0.05 0.12 0.01 0.00 -0.05 -0.02 0.01 0.03 8 6 -0.01 -0.05 0.05 0.00 0.05 -0.08 0.04 -0.02 -0.02 9 6 0.01 0.08 -0.02 0.00 0.00 0.03 -0.05 0.04 -0.01 10 6 -0.03 -0.02 -0.02 -0.03 0.00 -0.04 0.00 0.02 -0.05 11 8 0.07 -0.01 -0.02 0.04 -0.01 0.02 -0.05 0.02 -0.02 12 6 0.00 -0.01 0.00 0.00 0.02 -0.03 0.01 -0.02 0.01 13 1 0.01 -0.07 0.25 0.01 -0.01 -0.11 -0.01 0.03 0.06 14 6 0.00 0.03 0.02 0.01 -0.02 -0.04 -0.01 0.01 0.03 15 1 -0.01 -0.07 0.09 0.00 0.10 -0.16 0.04 -0.02 0.00 16 6 -0.04 0.03 -0.04 0.02 -0.04 0.01 -0.02 0.01 -0.01 17 6 -0.08 -0.11 -0.04 -0.10 -0.06 -0.02 -0.03 0.04 -0.01 18 6 0.00 -0.04 -0.02 -0.02 -0.02 0.02 -0.02 0.05 0.00 19 1 -0.12 -0.17 0.05 -0.15 -0.10 0.07 -0.05 0.05 0.01 20 1 -0.13 -0.16 -0.14 -0.16 -0.10 -0.11 -0.04 0.04 -0.02 21 1 -0.01 -0.04 0.00 -0.03 0.00 0.06 -0.01 0.06 0.00 22 1 0.05 -0.04 -0.07 0.03 -0.04 0.00 -0.01 0.05 0.00 23 6 0.01 0.02 -0.07 -0.04 -0.03 0.03 -0.02 -0.02 -0.01 24 1 0.03 0.12 0.02 0.02 -0.06 -0.06 -0.02 0.03 0.04 25 6 0.02 -0.04 0.04 -0.01 0.03 0.01 0.01 -0.02 0.00 26 1 -0.07 0.05 -0.02 0.03 -0.04 -0.02 -0.04 0.03 -0.01 27 1 -0.08 0.03 -0.08 0.05 -0.05 0.04 -0.03 0.02 -0.01 28 1 0.02 0.07 -0.11 -0.04 -0.10 0.07 -0.02 -0.05 -0.02 29 1 0.07 -0.01 -0.08 -0.11 0.01 0.05 -0.04 -0.02 -0.02 30 6 0.00 -0.01 0.01 0.00 0.01 -0.04 0.00 -0.01 0.02 31 6 -0.03 0.01 -0.08 0.02 0.00 0.03 -0.01 0.00 -0.03 32 1 0.04 -0.02 0.04 0.13 -0.05 0.08 -0.12 0.07 -0.06 33 1 0.00 -0.08 0.04 -0.10 0.13 0.15 0.09 -0.11 -0.13 34 1 0.05 -0.03 0.06 -0.07 0.04 -0.13 0.05 -0.04 0.14 35 1 0.02 -0.03 0.04 -0.09 0.09 -0.28 0.05 -0.06 0.16 36 1 0.11 0.06 -0.24 -0.24 -0.17 0.30 0.16 0.10 -0.21 37 1 -0.22 0.04 -0.15 0.38 0.03 0.17 -0.25 -0.01 -0.12 38 1 0.20 -0.12 0.11 -0.04 0.05 -0.03 0.00 -0.02 0.02 39 6 -0.01 0.01 0.02 0.02 0.01 0.01 0.04 0.02 -0.01 40 1 0.00 -0.02 0.06 0.03 0.00 0.03 0.00 0.05 -0.01 41 1 -0.04 0.04 -0.07 -0.01 0.04 -0.09 0.04 0.02 -0.07 42 1 -0.03 -0.04 0.00 -0.05 0.00 -0.05 -0.03 0.02 -0.09 43 16 0.01 0.05 -0.03 0.01 0.05 0.00 -0.02 0.00 0.08 44 16 0.00 0.01 0.01 0.01 0.00 0.02 0.04 -0.02 0.00 45 6 -0.02 0.04 -0.02 0.01 0.02 -0.07 0.07 -0.04 -0.12 46 6 -0.02 0.01 0.00 -0.01 -0.05 0.06 0.01 -0.14 0.11 47 1 -0.02 0.03 -0.02 0.07 0.10 -0.11 0.17 0.16 -0.24 48 1 -0.04 0.04 -0.03 -0.01 -0.06 -0.15 0.05 -0.24 -0.29 49 1 -0.01 0.01 0.01 0.09 -0.09 0.12 0.21 -0.24 0.23 50 1 -0.03 0.00 -0.01 -0.11 -0.09 0.10 -0.19 -0.21 0.23 51 1 -0.28 0.20 -0.19 -0.13 0.05 -0.05 -0.02 0.02 0.00 52 1 0.31 0.24 -0.09 0.12 0.07 0.00 -0.08 0.01 -0.02 53 1 -0.01 -0.16 0.18 -0.01 -0.11 0.11 -0.06 0.08 -0.02 16 17 18 A A A Frequencies -- 266.4383 271.1754 293.1592 Red. masses -- 2.4890 2.7039 2.5089 Frc consts -- 0.1041 0.1171 0.1270 IR Inten -- 0.0502 2.3875 0.8753 Dip. str. -- 0.7514 35.1233 11.9108 Rot. str. -- 0.9422 4.6117 -1.3818 E-M angle -- 62.6116 61.8341 140.2191 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.13 0.13 -0.02 0.05 0.10 0.04 0.08 -0.02 2 6 0.00 0.03 0.01 0.01 -0.02 0.00 0.04 0.07 0.00 3 1 0.13 0.11 0.42 0.03 0.03 0.24 0.07 0.08 0.03 4 1 -0.24 0.41 0.15 -0.07 0.20 0.09 -0.03 0.11 0.00 5 6 0.01 0.02 0.00 0.04 -0.06 -0.03 0.00 0.04 0.01 6 6 -0.02 0.02 0.03 0.03 -0.04 -0.03 0.00 0.01 -0.02 7 6 -0.06 0.00 0.01 -0.04 -0.02 -0.04 -0.03 0.01 -0.03 8 6 -0.02 -0.04 -0.05 -0.04 -0.01 0.09 0.04 0.04 -0.08 9 6 0.05 0.03 0.02 0.01 -0.11 -0.01 -0.09 0.02 -0.01 10 6 -0.02 0.02 0.03 0.04 -0.06 -0.06 0.04 -0.05 -0.09 11 8 0.02 0.05 0.05 0.05 -0.02 0.00 -0.03 -0.01 0.01 12 6 0.02 -0.10 -0.03 -0.02 0.01 0.03 0.02 -0.02 0.00 13 1 -0.03 0.02 -0.04 -0.04 -0.03 -0.10 -0.01 0.01 -0.10 14 6 -0.03 -0.06 0.00 -0.04 0.00 0.02 -0.02 0.00 0.02 15 1 -0.11 -0.05 -0.13 -0.08 -0.08 0.16 0.03 0.04 -0.11 16 6 -0.05 -0.07 -0.02 -0.01 0.01 0.02 -0.04 -0.01 0.01 17 6 0.02 0.03 0.01 0.06 -0.02 -0.04 -0.07 -0.06 0.00 18 6 -0.02 0.03 -0.03 0.08 -0.06 0.02 0.07 0.02 0.09 19 1 0.04 0.04 -0.02 0.04 0.01 -0.06 -0.19 -0.09 0.13 20 1 0.04 0.03 0.03 0.06 0.00 -0.01 -0.14 -0.13 -0.13 21 1 -0.04 -0.01 -0.05 0.11 0.01 0.07 0.15 0.14 0.15 22 1 -0.04 0.07 -0.04 0.11 -0.13 0.07 0.18 -0.12 0.12 23 6 0.00 -0.10 -0.05 0.05 0.06 0.00 -0.03 -0.04 0.01 24 1 -0.04 -0.06 0.02 -0.06 -0.01 0.04 -0.05 -0.01 0.04 25 6 -0.08 0.05 0.02 -0.06 0.00 -0.10 -0.02 -0.01 -0.04 26 1 -0.09 -0.04 0.02 0.01 -0.02 0.05 -0.05 0.00 0.01 27 1 -0.09 -0.09 -0.06 -0.04 0.03 -0.01 -0.05 -0.02 0.01 28 1 0.01 -0.07 -0.08 0.06 0.16 -0.04 -0.03 -0.06 -0.01 29 1 0.03 -0.12 -0.06 0.15 0.02 0.00 -0.05 -0.02 0.01 30 6 0.01 -0.05 0.00 -0.04 -0.02 0.03 -0.01 -0.02 0.03 31 6 0.12 0.01 -0.05 -0.05 -0.04 0.07 -0.02 -0.03 0.04 32 1 -0.15 0.18 -0.01 -0.04 -0.17 -0.09 -0.09 -0.02 -0.07 33 1 -0.01 0.05 -0.05 -0.07 0.16 -0.04 0.03 0.01 -0.08 34 1 -0.15 0.00 0.14 -0.10 0.03 -0.30 -0.03 -0.01 -0.04 35 1 0.19 -0.06 -0.02 0.01 -0.08 0.25 0.04 -0.08 0.25 36 1 0.19 0.09 -0.10 0.07 0.09 -0.03 0.14 0.10 -0.12 37 1 0.04 0.07 -0.07 -0.21 -0.12 0.00 -0.24 -0.09 -0.06 38 1 -0.10 0.05 0.02 -0.11 0.00 -0.04 -0.11 0.03 -0.03 39 6 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.05 0.02 0.01 40 1 0.05 0.04 -0.04 0.02 0.00 -0.03 0.04 0.08 -0.01 41 1 -0.05 0.01 0.07 0.11 -0.07 -0.11 0.15 -0.03 -0.19 42 1 0.01 0.04 0.06 -0.01 -0.13 -0.07 -0.07 -0.11 -0.18 43 16 0.03 -0.02 -0.02 -0.03 0.05 -0.01 0.06 0.04 -0.02 44 16 0.00 0.00 -0.02 0.01 0.08 -0.01 -0.01 -0.08 0.06 45 6 0.02 -0.01 0.01 0.00 0.05 -0.06 -0.03 0.02 0.06 46 6 0.01 -0.01 0.00 -0.03 -0.01 0.07 0.02 0.04 -0.06 47 1 0.02 -0.03 0.02 0.08 0.13 -0.10 -0.11 -0.08 0.10 48 1 0.01 0.00 0.01 -0.03 -0.03 -0.15 -0.02 0.12 0.15 49 1 0.02 -0.02 0.00 0.10 -0.08 0.14 -0.11 0.13 -0.12 50 1 0.01 0.00 0.02 -0.16 -0.06 0.14 0.14 0.05 -0.16 51 1 -0.03 0.07 -0.03 0.03 -0.17 -0.03 -0.03 -0.02 0.01 52 1 0.15 0.11 0.03 -0.02 -0.12 0.03 -0.19 -0.06 -0.05 53 1 0.07 -0.08 0.06 0.00 -0.11 0.01 -0.14 0.14 -0.02 19 20 21 A A A Frequencies -- 311.3485 320.6747 333.5389 Red. masses -- 2.8831 2.3771 2.5772 Frc consts -- 0.1647 0.1440 0.1689 IR Inten -- 0.5103 0.9500 2.8401 Dip. str. -- 6.5387 11.8183 33.9696 Rot. str. -- 0.1707 1.7129 -2.0822 E-M angle -- 89.0811 62.4336 95.9509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.04 -0.04 -0.04 -0.09 0.01 -0.04 0.02 2 6 -0.07 -0.02 0.05 -0.01 0.01 0.01 0.00 -0.01 0.07 3 1 -0.04 -0.04 0.01 -0.11 -0.03 -0.23 -0.02 -0.04 -0.04 4 1 -0.04 -0.08 0.04 0.04 -0.20 -0.09 0.01 -0.11 0.03 5 6 -0.03 0.02 0.02 0.01 0.03 0.01 0.02 -0.01 0.06 6 6 -0.02 0.03 0.00 -0.01 -0.01 0.03 0.05 -0.05 0.00 7 6 0.01 0.03 -0.02 -0.03 -0.03 0.03 -0.02 0.00 -0.12 8 6 -0.04 -0.05 0.03 -0.05 0.01 0.00 0.02 0.03 -0.01 9 6 -0.07 0.14 -0.08 0.02 0.09 -0.02 0.09 0.17 -0.04 10 6 0.02 -0.11 0.00 0.00 0.00 -0.04 -0.07 0.04 0.05 11 8 -0.09 -0.01 0.05 -0.01 -0.02 0.02 0.09 -0.03 -0.05 12 6 -0.02 -0.03 -0.01 -0.03 -0.01 -0.01 0.02 0.04 -0.01 13 1 0.02 0.05 -0.02 -0.02 -0.02 0.02 0.01 -0.03 -0.33 14 6 0.02 0.00 -0.02 -0.02 -0.07 -0.01 -0.02 -0.01 -0.02 15 1 -0.03 -0.02 -0.02 -0.03 -0.01 0.07 0.06 0.07 -0.03 16 6 0.02 -0.01 -0.01 0.03 -0.06 0.02 -0.08 -0.04 0.03 17 6 0.06 -0.06 0.04 -0.02 0.03 0.00 -0.04 0.04 0.03 18 6 0.12 -0.05 0.09 0.03 0.03 0.04 -0.02 0.01 0.04 19 1 0.02 0.00 0.02 -0.06 0.06 0.01 -0.03 0.05 0.02 20 1 0.08 -0.05 0.06 -0.02 0.03 -0.01 -0.02 0.05 0.05 21 1 0.22 0.09 0.13 0.04 0.08 0.07 -0.06 0.00 0.08 22 1 0.19 -0.18 0.16 0.06 -0.01 0.05 -0.01 0.02 0.03 23 6 -0.04 -0.04 0.00 0.18 0.09 -0.04 -0.02 0.01 0.02 24 1 0.03 -0.01 -0.03 0.00 -0.10 -0.04 -0.05 -0.03 0.01 25 6 0.02 0.00 0.07 -0.13 0.06 0.00 0.04 -0.04 -0.06 26 1 0.01 0.01 -0.04 0.03 -0.11 0.17 -0.11 -0.02 0.08 27 1 0.04 -0.02 0.01 -0.06 -0.08 -0.07 -0.11 -0.10 0.00 28 1 -0.04 -0.09 0.03 0.20 0.38 -0.13 -0.02 0.00 -0.03 29 1 -0.08 -0.03 -0.02 0.47 -0.02 -0.01 -0.01 0.02 0.07 30 6 0.01 0.01 -0.02 -0.04 -0.05 -0.02 0.01 0.01 0.00 31 6 0.04 0.02 -0.03 0.05 0.00 -0.01 -0.02 -0.04 0.09 32 1 0.03 0.12 0.08 -0.08 0.04 0.03 0.02 -0.13 -0.07 33 1 0.01 -0.10 0.05 -0.15 0.18 0.06 0.05 -0.02 -0.06 34 1 0.04 -0.02 0.20 -0.23 0.04 -0.08 0.07 -0.02 -0.12 35 1 0.01 0.04 -0.15 0.08 -0.03 -0.11 0.04 -0.09 0.35 36 1 -0.04 -0.05 0.04 0.00 0.01 0.07 0.12 0.12 -0.02 37 1 0.15 0.06 0.02 0.15 0.04 0.03 -0.21 -0.18 0.00 38 1 0.01 0.04 -0.02 -0.02 -0.02 0.04 -0.20 0.14 -0.09 39 6 -0.05 -0.03 0.03 0.01 0.02 0.01 -0.04 0.00 0.01 40 1 -0.07 -0.02 0.06 -0.03 -0.03 0.05 0.02 -0.04 0.08 41 1 0.10 -0.13 -0.03 0.06 -0.01 -0.08 -0.12 0.03 0.09 42 1 -0.03 -0.19 0.00 -0.05 -0.03 -0.08 -0.02 0.08 0.08 43 16 0.00 0.00 -0.07 0.00 0.00 0.04 0.00 -0.03 -0.01 44 16 0.04 0.07 -0.03 0.00 -0.03 0.00 -0.02 0.01 -0.03 45 6 0.00 0.02 -0.04 0.00 -0.01 0.00 0.02 -0.02 0.00 46 6 -0.01 -0.01 0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 47 1 0.06 0.04 -0.04 -0.02 0.00 -0.01 0.03 -0.01 -0.01 48 1 -0.02 -0.01 -0.08 0.02 -0.02 0.01 0.02 -0.04 -0.01 49 1 0.07 -0.07 0.06 -0.01 0.00 -0.02 0.02 -0.03 0.01 50 1 -0.09 -0.03 0.08 0.03 -0.01 -0.02 -0.02 0.01 0.04 51 1 0.12 0.14 0.09 0.04 0.12 0.03 0.08 0.32 0.07 52 1 -0.27 -0.05 -0.18 0.01 0.06 -0.05 0.13 0.15 -0.15 53 1 -0.08 0.41 -0.24 0.03 0.12 -0.06 0.14 0.20 -0.14 22 23 24 A A A Frequencies -- 362.6703 372.9082 379.6333 Red. masses -- 3.4081 3.2982 3.0191 Frc consts -- 0.2641 0.2702 0.2564 IR Inten -- 3.6835 0.4097 2.0143 Dip. str. -- 40.5184 4.3831 21.1676 Rot. str. -- -0.5724 5.3233 12.3726 E-M angle -- 91.1570 56.5651 47.2307 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.10 -0.12 -0.01 0.02 -0.12 0.03 -0.08 2 6 0.00 0.00 0.04 -0.06 -0.05 -0.04 -0.02 0.02 0.00 3 1 0.06 -0.03 0.09 -0.14 -0.03 0.04 -0.15 0.03 -0.14 4 1 0.08 -0.02 0.08 -0.09 0.03 0.00 -0.09 -0.06 -0.07 5 6 0.04 0.00 -0.02 0.01 0.02 -0.06 0.07 0.03 -0.03 6 6 0.07 -0.01 0.00 -0.01 0.03 -0.09 0.13 0.00 -0.01 7 6 0.00 0.03 -0.07 0.05 0.00 -0.07 0.06 0.03 -0.05 8 6 -0.01 -0.15 0.19 -0.12 -0.02 0.06 -0.11 0.03 -0.04 9 6 -0.04 0.03 -0.10 0.18 -0.03 0.02 -0.12 -0.07 -0.03 10 6 -0.03 0.05 -0.10 -0.07 -0.01 -0.07 -0.02 0.05 0.07 11 8 0.07 0.00 0.09 -0.10 -0.04 -0.06 0.11 0.00 0.10 12 6 -0.01 -0.04 0.05 -0.06 0.00 -0.01 -0.07 -0.04 0.01 13 1 0.03 0.02 -0.21 0.04 0.01 -0.01 0.07 0.00 -0.16 14 6 0.01 0.02 0.01 0.03 0.01 -0.05 0.04 0.02 0.01 15 1 -0.04 -0.19 0.27 -0.13 -0.04 0.08 -0.13 -0.01 -0.01 16 6 -0.02 0.02 -0.01 0.02 0.00 -0.01 0.05 0.03 0.00 17 6 -0.02 0.10 -0.10 -0.05 0.07 -0.05 -0.02 -0.06 -0.03 18 6 0.00 0.05 -0.05 0.04 0.07 0.02 0.05 0.05 -0.04 19 1 -0.02 0.14 -0.14 -0.11 0.14 -0.06 -0.07 -0.16 0.11 20 1 0.01 0.12 -0.04 0.01 0.05 -0.02 -0.04 -0.17 -0.17 21 1 -0.05 0.04 0.00 0.06 0.16 0.11 0.03 0.04 -0.04 22 1 0.01 0.05 -0.06 0.10 -0.04 0.07 0.08 0.06 -0.08 23 6 -0.05 -0.03 -0.01 -0.05 -0.01 0.01 0.01 0.00 0.01 24 1 -0.01 0.02 0.04 0.04 0.00 -0.06 0.05 0.02 -0.01 25 6 -0.01 0.01 -0.01 0.05 -0.05 0.06 -0.02 -0.04 0.08 26 1 -0.04 0.04 -0.04 0.01 0.01 -0.04 0.05 0.04 -0.02 27 1 -0.01 0.01 0.00 0.05 -0.02 0.02 0.07 0.03 0.02 28 1 -0.05 -0.09 0.01 -0.05 -0.04 0.06 0.01 0.05 0.05 29 1 -0.11 -0.02 -0.03 -0.09 0.00 0.00 0.04 -0.03 -0.04 30 6 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.03 -0.02 0.01 31 6 -0.06 0.01 -0.09 0.07 0.00 0.07 0.06 -0.01 0.07 32 1 0.05 -0.05 0.02 0.06 0.05 0.06 -0.03 0.07 0.08 33 1 -0.04 0.08 0.05 0.02 -0.22 0.03 -0.02 -0.18 0.04 34 1 -0.05 0.01 -0.10 0.14 -0.05 0.21 0.04 -0.06 0.23 35 1 -0.15 0.09 -0.36 0.15 -0.07 0.21 0.17 -0.10 0.24 36 1 -0.21 -0.22 0.00 0.13 0.17 0.06 0.18 0.18 -0.02 37 1 0.13 0.14 0.00 0.01 -0.09 0.03 -0.10 -0.06 0.00 38 1 -0.13 0.11 -0.06 0.08 -0.05 -0.08 -0.04 0.07 -0.05 39 6 0.01 0.04 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.02 40 1 -0.01 0.01 0.05 -0.08 -0.06 -0.01 -0.03 -0.03 0.05 41 1 0.02 0.06 -0.14 0.02 -0.02 -0.13 -0.16 0.10 0.12 42 1 -0.07 0.01 -0.12 -0.14 -0.06 -0.12 0.09 0.10 0.17 43 16 0.06 0.04 0.05 0.03 0.06 0.03 0.02 -0.01 0.03 44 16 -0.05 -0.07 -0.01 0.04 -0.05 0.05 -0.03 0.02 -0.06 45 6 0.01 -0.02 0.03 -0.01 0.03 0.01 0.01 -0.03 -0.01 46 6 0.03 -0.02 -0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.01 47 1 -0.05 -0.03 0.02 -0.06 0.02 0.00 0.00 0.00 -0.03 48 1 0.02 0.01 0.06 -0.01 0.05 0.02 0.01 -0.05 -0.02 49 1 0.00 0.01 -0.03 0.00 0.02 -0.02 0.01 -0.04 -0.02 50 1 0.06 0.01 -0.02 0.03 -0.04 -0.06 -0.01 0.02 0.03 51 1 0.04 -0.02 -0.05 0.11 0.02 -0.01 -0.08 -0.21 -0.11 52 1 -0.17 -0.08 -0.15 0.32 0.13 0.14 -0.22 -0.14 -0.03 53 1 -0.09 0.19 -0.14 0.27 -0.24 0.04 -0.21 0.02 0.05 25 26 27 A A A Frequencies -- 399.2726 402.0698 413.2023 Red. masses -- 4.7479 3.2517 2.7822 Frc consts -- 0.4460 0.3097 0.2799 IR Inten -- 4.4771 2.0451 3.1625 Dip. str. -- 44.7340 20.2913 30.5338 Rot. str. -- 4.3702 -5.0401 -4.6410 E-M angle -- 74.0285 106.6454 115.9026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 0.04 0.03 0.01 0.00 0.04 -0.01 0.02 2 6 -0.01 -0.03 0.05 -0.02 0.02 -0.03 0.03 -0.02 0.01 3 1 -0.04 -0.04 0.10 0.06 0.02 0.00 0.10 -0.01 0.12 4 1 -0.10 0.01 0.06 0.07 0.04 -0.01 -0.06 0.08 0.03 5 6 -0.06 -0.10 0.06 0.00 0.06 -0.02 0.01 -0.03 0.01 6 6 -0.09 -0.04 0.07 -0.03 0.06 -0.07 0.03 -0.04 -0.03 7 6 -0.07 -0.03 0.09 0.04 0.01 -0.05 0.00 0.02 -0.05 8 6 -0.02 0.06 -0.06 0.03 -0.05 0.05 0.04 -0.04 -0.07 9 6 -0.02 0.02 -0.01 0.08 -0.02 0.07 0.07 0.02 -0.02 10 6 0.09 0.00 -0.08 0.05 0.05 0.09 -0.02 0.02 0.02 11 8 0.01 0.02 -0.03 -0.12 -0.02 -0.05 -0.02 -0.10 -0.07 12 6 -0.02 0.06 -0.05 0.02 -0.03 0.02 -0.01 -0.07 0.02 13 1 -0.09 -0.02 0.20 0.05 0.04 -0.04 0.03 0.01 -0.18 14 6 -0.05 -0.02 -0.04 0.04 0.00 0.01 0.01 0.03 0.05 15 1 0.01 0.10 -0.10 0.01 -0.06 0.06 0.05 0.00 -0.13 16 6 0.09 0.03 -0.05 -0.08 -0.04 0.03 0.17 0.12 -0.06 17 6 0.07 0.00 -0.02 -0.01 -0.11 0.04 -0.03 0.01 0.02 18 6 -0.02 -0.17 0.04 0.10 0.02 0.05 0.00 -0.01 0.04 19 1 0.17 0.04 -0.15 -0.09 -0.26 0.26 -0.04 0.00 0.04 20 1 0.02 0.17 0.12 -0.11 -0.24 -0.18 -0.04 0.00 0.00 21 1 0.00 -0.14 0.06 0.19 0.14 0.08 -0.01 0.01 0.07 22 1 -0.04 -0.19 0.07 0.19 -0.10 0.08 0.01 -0.03 0.04 23 6 -0.03 0.02 0.01 0.01 -0.02 0.00 0.04 -0.02 -0.04 24 1 -0.03 -0.04 -0.07 0.02 0.02 0.02 -0.01 0.01 0.06 25 6 0.02 -0.02 0.02 0.00 0.03 -0.02 -0.12 0.07 0.11 26 1 0.20 -0.06 -0.17 -0.17 0.03 0.13 0.28 0.04 -0.21 27 1 0.19 0.17 0.04 -0.16 -0.16 -0.03 0.25 0.31 0.01 28 1 -0.03 -0.07 0.10 0.01 0.02 -0.08 0.05 -0.03 0.08 29 1 -0.14 0.07 -0.01 0.08 -0.04 0.03 -0.02 -0.06 -0.19 30 6 -0.02 0.02 -0.03 0.03 0.00 0.01 -0.03 -0.01 0.07 31 6 0.07 0.03 0.05 -0.06 -0.02 -0.04 -0.13 0.00 0.01 32 1 -0.05 0.06 -0.01 0.05 -0.03 0.00 -0.20 0.25 0.07 33 1 0.05 -0.16 -0.07 -0.03 0.13 0.04 -0.04 0.04 0.01 34 1 0.11 -0.02 0.15 -0.07 0.03 -0.12 -0.17 0.02 0.26 35 1 0.15 -0.05 0.18 -0.14 0.05 -0.13 -0.20 0.06 0.02 36 1 0.12 0.20 0.06 -0.12 -0.16 -0.02 -0.10 -0.10 -0.08 37 1 0.02 -0.05 0.03 0.00 0.01 -0.01 -0.21 0.02 -0.02 38 1 0.07 -0.05 0.09 0.02 -0.03 -0.06 -0.15 0.06 -0.05 39 6 0.03 0.04 -0.03 0.01 0.02 0.00 0.01 -0.01 0.00 40 1 -0.02 -0.01 0.04 -0.02 0.03 -0.04 0.03 -0.02 0.00 41 1 0.17 -0.01 -0.12 -0.08 0.09 0.14 -0.05 0.03 0.04 42 1 0.02 -0.08 -0.10 0.15 0.10 0.18 0.01 0.06 0.03 43 16 0.09 0.08 0.12 0.04 0.02 0.07 -0.01 0.00 0.00 44 16 -0.12 -0.02 -0.15 -0.08 0.03 -0.11 -0.01 0.00 0.00 45 6 0.02 -0.03 0.04 0.01 -0.04 0.00 0.00 0.00 0.00 46 6 0.04 -0.02 -0.02 -0.01 -0.02 -0.02 -0.01 0.01 0.00 47 1 -0.08 -0.02 0.00 -0.02 0.00 -0.04 0.01 0.00 0.00 48 1 0.04 0.00 0.07 0.02 -0.06 -0.01 0.00 0.00 0.00 49 1 0.05 -0.07 -0.03 0.01 -0.06 -0.03 -0.01 0.01 0.01 50 1 0.02 0.06 0.08 -0.01 0.05 0.06 0.00 0.01 0.00 51 1 -0.03 0.12 0.06 0.06 -0.05 0.03 0.04 0.10 0.01 52 1 0.01 0.00 -0.09 0.13 0.07 0.18 0.11 0.04 -0.05 53 1 0.00 0.05 -0.06 0.12 -0.14 0.10 0.10 -0.01 -0.05 28 29 30 A A A Frequencies -- 437.1234 448.1022 451.8905 Red. masses -- 2.3845 2.8552 2.5442 Frc consts -- 0.2684 0.3378 0.3061 IR Inten -- 0.3630 3.3395 4.8072 Dip. str. -- 3.3125 29.7308 42.4389 Rot. str. -- 3.9884 -3.9021 22.1193 E-M angle -- 57.1769 136.9951 54.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.01 0.04 0.03 0.02 -0.05 0.04 -0.05 2 6 -0.02 0.01 0.03 0.04 0.09 0.03 -0.01 0.06 0.03 3 1 0.00 -0.02 0.01 0.03 0.07 -0.11 -0.10 0.05 -0.15 4 1 -0.06 -0.03 0.02 0.14 -0.06 0.00 -0.01 -0.07 -0.04 5 6 -0.04 0.02 0.05 0.01 0.08 0.05 -0.02 0.05 0.07 6 6 0.00 0.04 0.02 -0.01 -0.01 0.03 0.03 -0.04 0.03 7 6 0.11 0.06 -0.05 -0.02 -0.02 -0.02 -0.01 0.03 -0.05 8 6 -0.01 -0.03 -0.05 -0.01 -0.05 0.15 -0.05 0.02 0.00 9 6 -0.05 0.01 0.08 -0.01 0.04 0.11 -0.01 0.03 0.12 10 6 0.02 -0.07 -0.06 0.09 0.02 -0.02 0.05 -0.07 -0.04 11 8 0.01 0.05 -0.03 0.00 -0.03 -0.04 -0.03 -0.11 -0.07 12 6 -0.01 -0.04 -0.01 0.02 0.10 -0.07 -0.04 -0.06 0.07 13 1 0.13 0.08 -0.08 -0.03 -0.03 -0.05 0.03 0.01 -0.32 14 6 0.11 0.02 -0.03 -0.04 -0.07 -0.11 -0.01 0.05 0.09 15 1 -0.01 0.01 -0.11 -0.03 -0.18 0.37 -0.08 0.01 -0.01 16 6 -0.03 -0.05 0.04 0.06 -0.05 -0.07 -0.02 0.08 0.01 17 6 0.06 0.01 -0.03 0.03 -0.03 0.01 0.05 -0.02 0.02 18 6 -0.06 -0.04 -0.07 0.01 0.04 -0.03 -0.04 -0.01 -0.04 19 1 0.14 0.08 -0.17 0.01 -0.11 0.10 0.09 0.00 -0.03 20 1 0.12 0.10 0.12 -0.04 -0.07 -0.09 0.06 0.02 0.07 21 1 -0.09 -0.15 -0.16 -0.01 -0.04 -0.12 -0.07 -0.14 -0.16 22 1 -0.13 0.09 -0.12 -0.02 0.14 -0.10 -0.12 0.13 -0.10 23 6 0.04 -0.04 0.00 -0.06 0.04 -0.01 -0.01 -0.01 -0.01 24 1 0.14 0.01 -0.07 -0.01 -0.09 -0.14 -0.05 0.08 0.15 25 6 -0.02 0.07 0.06 -0.09 -0.01 0.05 0.03 -0.07 -0.04 26 1 -0.17 0.05 0.18 0.13 -0.11 -0.12 -0.01 0.09 -0.04 27 1 -0.12 -0.23 -0.03 0.14 0.00 0.01 -0.02 0.12 0.00 28 1 0.05 0.09 -0.06 -0.08 -0.19 0.10 -0.01 0.03 -0.02 29 1 0.17 -0.09 0.02 -0.28 0.17 0.07 0.03 -0.06 -0.08 30 6 0.02 0.02 -0.03 -0.05 -0.02 -0.07 0.00 -0.03 0.07 31 6 -0.12 -0.05 0.06 0.00 -0.05 0.03 0.09 0.05 -0.06 32 1 0.05 0.17 0.09 -0.12 0.16 0.04 0.02 -0.19 -0.04 33 1 -0.05 0.05 0.10 -0.07 -0.07 0.00 0.02 -0.03 -0.02 34 1 -0.09 0.03 0.14 -0.13 -0.05 0.19 0.08 -0.03 -0.15 35 1 -0.20 0.02 0.24 0.05 -0.10 0.14 0.14 0.01 -0.27 36 1 -0.07 -0.06 -0.01 0.00 0.08 0.09 0.07 -0.01 -0.06 37 1 -0.22 -0.22 -0.01 0.02 -0.16 0.02 0.15 0.26 -0.01 38 1 0.07 0.11 -0.04 0.00 0.05 -0.01 -0.28 0.18 -0.03 39 6 -0.02 0.00 0.01 0.05 0.05 0.00 0.00 0.01 0.01 40 1 -0.02 -0.01 0.04 0.06 0.07 0.04 0.01 0.02 0.05 41 1 0.14 -0.10 -0.11 0.13 0.01 -0.05 0.19 -0.10 -0.10 42 1 -0.07 -0.16 -0.11 0.05 -0.01 -0.05 -0.05 -0.15 -0.11 43 16 0.02 0.02 0.01 0.00 -0.05 -0.03 0.01 0.00 0.00 44 16 0.00 0.00 -0.01 0.00 0.02 0.01 0.00 0.01 -0.01 45 6 0.00 0.01 0.00 0.00 -0.04 -0.02 0.00 -0.01 -0.01 46 6 0.01 0.00 0.00 -0.03 0.00 -0.01 0.00 0.00 -0.01 47 1 -0.02 0.01 0.00 0.04 -0.02 -0.02 0.00 0.00 -0.01 48 1 0.00 0.01 0.01 0.00 -0.06 -0.03 0.00 -0.01 -0.01 49 1 0.01 -0.01 0.00 -0.06 0.02 -0.02 0.00 -0.01 -0.01 50 1 0.00 -0.01 0.00 0.01 0.02 -0.02 0.00 0.01 0.00 51 1 -0.07 -0.01 0.04 -0.04 -0.02 0.03 -0.05 0.02 0.07 52 1 -0.04 0.03 0.10 0.00 0.08 0.15 0.05 0.09 0.16 53 1 -0.06 -0.02 0.12 -0.03 -0.01 0.16 0.00 -0.05 0.17 31 32 33 A A A Frequencies -- 465.6885 491.2125 511.1785 Red. masses -- 3.3819 3.5804 3.1379 Frc consts -- 0.4321 0.5090 0.4831 IR Inten -- 0.7259 5.7509 5.3922 Dip. str. -- 6.2187 46.7062 42.0828 Rot. str. -- -4.3522 -3.3029 24.5544 E-M angle -- 116.9160 95.2054 53.5689 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.01 -0.04 0.00 0.02 0.01 -0.10 0.07 2 6 -0.01 -0.01 0.00 0.02 -0.04 -0.06 0.03 0.00 0.10 3 1 0.00 -0.01 0.06 0.04 -0.03 0.21 0.15 -0.07 0.17 4 1 -0.05 0.04 0.02 -0.12 0.19 0.01 -0.15 -0.01 0.10 5 6 -0.02 -0.04 -0.01 -0.05 -0.06 0.04 0.07 0.08 0.02 6 6 -0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 0.01 7 6 0.01 0.00 0.00 0.06 0.05 -0.04 -0.09 -0.02 0.03 8 6 -0.01 0.00 -0.02 -0.06 -0.06 0.01 0.03 -0.10 -0.09 9 6 0.01 -0.01 -0.03 0.00 0.05 -0.01 -0.03 0.00 0.06 10 6 0.03 0.04 -0.03 0.19 0.19 -0.05 -0.01 0.03 -0.01 11 8 0.00 0.02 0.01 -0.01 0.01 -0.01 -0.04 -0.03 -0.04 12 6 -0.01 -0.02 0.01 -0.10 -0.06 0.04 -0.08 -0.05 -0.03 13 1 0.02 0.01 0.02 0.07 0.06 -0.04 -0.09 -0.03 0.02 14 6 0.01 0.01 0.01 0.06 0.04 -0.02 -0.07 -0.05 -0.01 15 1 -0.01 0.03 -0.06 -0.04 -0.03 -0.01 0.08 -0.03 -0.17 16 6 -0.01 0.01 0.01 -0.02 0.01 0.03 0.04 -0.06 0.03 17 6 -0.01 0.03 -0.02 -0.02 0.00 0.00 0.03 0.01 -0.10 18 6 -0.01 -0.03 0.02 -0.04 -0.10 0.06 0.09 0.08 -0.06 19 1 0.02 0.03 -0.04 0.04 -0.18 0.13 -0.01 -0.01 -0.04 20 1 -0.03 0.07 0.01 -0.28 0.06 -0.14 0.06 -0.06 -0.15 21 1 0.00 0.00 0.06 -0.02 -0.06 0.10 0.06 0.08 -0.04 22 1 0.00 -0.07 0.05 -0.02 -0.14 0.08 0.14 0.09 -0.11 23 6 0.00 -0.01 0.00 -0.01 0.01 0.02 0.03 -0.02 0.01 24 1 0.01 0.01 0.01 0.09 0.04 -0.05 -0.05 -0.14 -0.07 25 6 0.02 0.00 0.00 0.01 -0.05 0.01 0.10 0.00 -0.04 26 1 -0.02 0.02 0.01 -0.10 0.08 0.09 0.13 -0.13 -0.03 27 1 -0.01 -0.01 0.00 -0.06 -0.10 0.01 0.08 0.04 0.06 28 1 0.01 0.04 -0.01 0.01 0.20 0.00 0.05 0.23 0.02 29 1 0.05 -0.04 -0.02 0.16 -0.09 -0.03 0.25 -0.12 -0.01 30 6 0.00 0.01 0.00 -0.04 0.01 -0.03 -0.05 0.11 -0.02 31 6 0.00 0.01 0.00 0.03 0.03 0.01 -0.06 0.16 0.06 32 1 0.03 -0.02 0.00 0.09 -0.07 0.05 0.10 -0.14 -0.03 33 1 0.01 -0.01 0.01 -0.07 -0.14 0.06 0.04 -0.16 -0.04 34 1 0.04 0.01 -0.01 0.08 -0.03 0.02 0.31 0.07 -0.06 35 1 -0.01 0.02 0.00 0.08 -0.02 0.00 -0.06 0.16 0.08 36 1 0.00 0.00 0.00 0.02 0.09 0.05 -0.08 0.19 0.11 37 1 -0.01 0.01 0.00 0.06 0.03 0.02 -0.02 0.10 0.06 38 1 0.02 -0.01 0.00 0.05 0.07 -0.03 -0.07 0.01 0.04 39 6 0.06 0.04 0.05 0.15 0.08 -0.10 0.00 0.03 0.03 40 1 -0.05 0.01 0.01 -0.01 -0.03 -0.04 0.02 -0.04 0.14 41 1 0.05 0.07 -0.07 0.09 0.22 -0.01 -0.06 0.08 -0.01 42 1 0.00 0.03 -0.05 0.25 0.28 -0.05 0.04 0.02 0.07 43 16 0.10 -0.05 0.04 -0.09 -0.05 -0.04 -0.01 -0.02 -0.02 44 16 0.01 0.09 0.07 0.01 -0.03 0.03 -0.01 -0.01 0.00 45 6 -0.09 -0.19 -0.13 0.02 0.02 0.02 0.01 -0.01 0.00 46 6 -0.22 0.01 -0.10 0.03 0.01 0.03 0.00 0.00 0.01 47 1 0.11 0.07 -0.25 0.02 -0.05 0.08 0.02 -0.01 0.01 48 1 -0.06 -0.43 -0.31 0.01 0.07 0.07 0.01 -0.01 0.01 49 1 -0.47 0.18 -0.22 0.05 0.01 0.05 0.00 0.00 0.01 50 1 0.08 0.12 -0.27 0.00 -0.02 0.02 0.00 0.01 0.01 51 1 0.02 0.03 0.00 -0.01 0.15 0.06 -0.06 -0.11 -0.04 52 1 0.03 -0.01 -0.04 0.02 0.02 -0.10 -0.06 0.01 0.11 53 1 0.03 -0.01 -0.05 0.02 0.09 -0.08 -0.10 -0.01 0.18 34 35 36 A A A Frequencies -- 520.3997 524.8572 558.5326 Red. masses -- 3.6833 2.5770 2.6949 Frc consts -- 0.5877 0.4183 0.4953 IR Inten -- 3.4998 2.1035 0.9157 Dip. str. -- 26.8297 15.9885 6.5404 Rot. str. -- -19.9460 -15.4915 6.4381 E-M angle -- 133.5878 140.2683 33.0481 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.10 -0.10 0.08 -0.03 0.01 -0.08 -0.08 0.09 2 6 -0.06 0.05 -0.12 0.04 -0.03 -0.06 0.06 -0.04 0.12 3 1 -0.10 0.11 -0.15 0.21 -0.03 0.20 -0.22 -0.11 -0.02 4 1 0.03 0.09 -0.14 -0.03 0.17 0.02 -0.07 -0.23 0.10 5 6 -0.04 0.00 -0.03 0.01 0.01 -0.03 0.08 -0.01 -0.02 6 6 -0.01 -0.07 0.05 0.03 0.02 -0.04 -0.02 0.03 -0.04 7 6 -0.07 -0.07 0.02 0.04 0.00 -0.03 -0.04 0.01 0.02 8 6 -0.09 -0.06 0.08 0.06 -0.08 -0.03 -0.06 0.08 -0.01 9 6 0.03 0.03 -0.02 0.02 0.01 -0.05 0.03 -0.07 -0.08 10 6 0.06 -0.03 0.00 0.01 -0.10 0.01 0.08 0.03 -0.03 11 8 0.10 0.02 0.04 0.01 0.02 0.03 -0.05 0.02 -0.01 12 6 0.00 -0.06 0.00 -0.07 0.00 0.01 0.03 -0.01 0.00 13 1 -0.05 -0.06 -0.03 0.02 0.00 0.05 -0.05 0.02 0.09 14 6 -0.02 -0.07 0.01 0.00 0.01 -0.04 -0.02 0.01 0.02 15 1 -0.19 -0.13 0.12 0.14 -0.05 0.00 -0.09 0.12 -0.12 16 6 0.04 -0.08 -0.05 0.01 0.01 0.03 -0.01 0.02 0.00 17 6 -0.02 -0.02 0.13 -0.03 -0.02 0.18 -0.02 0.02 0.08 18 6 -0.05 0.02 0.04 -0.08 0.08 0.00 -0.02 0.09 -0.02 19 1 -0.06 -0.08 0.21 -0.11 -0.04 0.25 -0.12 -0.09 0.27 20 1 -0.10 -0.07 0.01 -0.04 -0.12 0.06 -0.12 -0.11 -0.14 21 1 -0.02 -0.03 -0.05 -0.14 -0.13 -0.19 -0.12 -0.11 -0.14 22 1 -0.12 0.06 0.06 -0.24 0.30 -0.06 -0.15 0.30 -0.09 23 6 0.02 -0.08 -0.06 -0.01 0.04 0.03 0.02 -0.03 0.00 24 1 -0.05 -0.09 0.04 0.04 -0.01 -0.09 -0.05 0.01 0.06 25 6 0.16 0.12 -0.01 -0.05 -0.09 0.00 0.04 0.07 0.00 26 1 0.11 -0.13 -0.14 0.01 0.00 0.04 -0.02 0.02 0.01 27 1 0.07 0.05 -0.03 0.02 -0.03 0.04 -0.03 0.03 -0.01 28 1 0.02 -0.06 -0.05 0.00 0.18 0.05 0.01 -0.08 -0.03 29 1 0.05 -0.10 -0.06 0.11 -0.02 0.01 -0.02 -0.01 -0.01 30 6 0.06 0.10 0.03 -0.09 0.01 -0.03 0.07 -0.02 0.00 31 6 -0.11 0.10 0.06 0.01 0.05 0.01 0.01 -0.07 -0.02 32 1 0.12 0.05 -0.04 0.00 -0.12 0.02 0.02 0.12 0.00 33 1 0.17 0.07 -0.05 -0.11 -0.18 0.03 0.07 0.13 -0.01 34 1 0.25 0.15 -0.02 0.05 -0.06 0.00 -0.05 0.04 0.01 35 1 -0.25 0.22 0.13 0.11 -0.03 -0.02 -0.05 -0.02 0.02 36 1 -0.13 -0.05 0.02 0.00 0.16 0.08 0.03 -0.13 -0.07 37 1 -0.16 -0.01 0.02 0.08 0.08 0.04 -0.04 -0.11 -0.04 38 1 -0.08 -0.01 0.03 0.11 -0.06 -0.04 0.01 -0.07 0.00 39 6 0.01 0.00 -0.03 0.02 -0.07 -0.01 0.09 0.04 0.07 40 1 -0.06 0.03 -0.11 0.05 -0.01 -0.08 -0.01 -0.05 0.19 41 1 0.19 -0.09 -0.03 0.21 -0.20 -0.04 0.31 -0.02 -0.15 42 1 -0.05 -0.06 -0.12 -0.16 -0.14 -0.18 -0.12 -0.08 -0.20 43 16 0.00 0.01 0.01 0.02 0.03 0.02 -0.02 -0.03 -0.03 44 16 0.01 0.00 0.00 -0.02 0.02 -0.02 -0.03 0.01 -0.03 45 6 0.00 0.00 0.00 -0.02 0.01 -0.01 0.01 0.00 0.01 46 6 0.01 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.01 0.01 47 1 -0.01 0.00 0.00 -0.01 0.03 -0.02 0.02 -0.03 0.03 48 1 0.00 0.01 0.01 -0.02 0.00 -0.02 0.01 0.02 0.02 49 1 0.02 -0.02 0.00 -0.02 0.01 -0.01 0.03 -0.01 0.02 50 1 0.00 -0.01 0.00 -0.02 0.02 0.00 -0.02 0.02 0.05 51 1 0.06 0.07 0.03 0.03 0.05 -0.01 0.01 -0.07 -0.10 52 1 0.04 0.04 -0.02 0.01 -0.01 -0.08 0.03 -0.08 -0.10 53 1 0.08 0.01 -0.10 0.03 0.04 -0.09 -0.01 -0.04 -0.04 37 38 39 A A A Frequencies -- 581.4030 614.7180 633.3856 Red. masses -- 3.2687 3.1325 3.6355 Frc consts -- 0.6510 0.6974 0.8593 IR Inten -- 2.2850 2.1735 6.8044 Dip. str. -- 15.6788 14.1054 42.8576 Rot. str. -- 6.1603 2.8997 12.7681 E-M angle -- 77.9739 84.8145 60.1581 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.01 0.04 0.09 -0.05 0.04 0.01 -0.03 2 6 0.01 -0.16 -0.15 0.06 0.11 0.08 -0.06 0.09 -0.01 3 1 -0.04 -0.13 0.24 0.07 0.15 -0.19 0.20 0.06 0.02 4 1 -0.07 0.17 -0.02 0.05 -0.06 -0.03 -0.01 0.09 -0.03 5 6 0.06 0.03 0.03 0.05 -0.05 -0.03 -0.04 0.01 -0.03 6 6 0.00 -0.01 0.16 -0.07 -0.01 0.16 0.00 -0.07 0.01 7 6 -0.06 0.07 0.11 -0.01 0.11 0.10 -0.10 -0.03 0.00 8 6 -0.02 0.00 0.01 0.00 -0.05 0.01 0.03 -0.10 -0.02 9 6 -0.05 0.03 0.00 0.07 -0.12 -0.15 0.01 0.00 0.02 10 6 0.01 -0.01 0.00 -0.06 -0.02 0.03 0.00 -0.01 0.01 11 8 -0.01 -0.08 -0.09 -0.03 -0.03 -0.09 0.06 -0.04 0.02 12 6 0.02 0.04 -0.05 -0.03 -0.02 -0.02 -0.10 -0.08 0.08 13 1 0.00 0.05 -0.23 0.09 0.15 -0.18 -0.18 -0.11 0.10 14 6 0.01 0.01 0.01 0.09 0.02 -0.02 -0.10 0.09 -0.06 15 1 -0.01 0.01 0.01 -0.04 -0.14 0.14 0.11 0.03 -0.16 16 6 -0.01 0.01 0.03 -0.01 -0.02 0.02 -0.01 0.14 0.09 17 6 0.01 0.00 0.00 -0.03 0.01 0.03 0.01 -0.01 0.00 18 6 0.04 0.08 -0.02 0.00 -0.03 0.03 0.01 0.01 0.00 19 1 -0.07 -0.03 0.09 -0.03 0.06 -0.03 0.01 -0.02 0.02 20 1 0.00 -0.09 -0.11 0.03 0.03 0.10 0.01 -0.02 -0.01 21 1 -0.01 0.01 -0.05 0.01 0.03 0.09 0.05 0.07 0.01 22 1 0.02 0.15 -0.06 0.01 -0.11 0.09 0.03 -0.06 0.05 23 6 0.00 0.02 0.02 -0.01 -0.02 0.00 -0.02 0.07 0.11 24 1 0.02 0.01 0.00 0.15 0.01 -0.09 -0.12 0.02 -0.07 25 6 0.03 0.05 0.00 -0.01 -0.02 0.00 0.08 0.10 0.00 26 1 -0.05 0.03 0.07 -0.12 0.08 0.08 0.03 0.09 0.09 27 1 -0.04 -0.04 0.00 -0.05 -0.15 -0.01 0.02 0.12 0.13 28 1 -0.01 -0.05 0.03 -0.01 0.05 -0.01 -0.01 0.25 0.12 29 1 -0.07 0.06 0.07 0.05 -0.03 0.02 0.12 -0.06 -0.05 30 6 0.04 -0.01 -0.05 -0.04 0.02 -0.06 0.05 0.01 -0.16 31 6 0.02 -0.07 -0.02 -0.01 0.04 0.01 0.06 -0.18 -0.07 32 1 0.06 0.12 0.01 0.07 -0.01 0.04 0.23 0.29 0.06 33 1 0.03 0.07 0.02 -0.09 -0.11 0.05 -0.01 0.03 0.07 34 1 -0.04 0.02 0.04 0.04 -0.02 0.04 0.00 0.05 0.14 35 1 -0.02 -0.04 0.04 0.02 0.01 0.04 0.01 -0.15 0.06 36 1 0.02 -0.07 -0.01 -0.04 0.10 0.08 0.03 -0.14 -0.01 37 1 0.02 -0.15 -0.04 0.05 -0.02 0.02 0.08 -0.38 -0.10 38 1 -0.28 0.39 0.18 -0.19 0.44 0.18 0.07 -0.06 0.00 39 6 0.02 -0.12 -0.14 0.00 0.04 0.09 -0.04 0.06 0.04 40 1 0.07 -0.22 -0.14 0.04 0.15 0.06 -0.08 0.10 0.00 41 1 -0.11 -0.04 0.11 0.00 -0.01 -0.03 0.06 0.00 -0.03 42 1 0.11 0.12 0.02 -0.10 -0.06 0.00 -0.05 -0.08 0.01 43 16 0.01 0.04 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.01 44 16 0.01 0.01 0.02 -0.01 0.00 -0.02 0.00 0.00 0.00 45 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.01 -0.02 0.00 46 6 -0.03 0.02 0.00 0.01 0.00 0.00 0.02 -0.02 -0.01 47 1 0.00 0.04 -0.02 0.01 -0.01 0.01 -0.01 -0.03 0.00 48 1 -0.03 -0.02 -0.03 0.01 0.00 0.01 0.02 -0.01 0.02 49 1 -0.08 0.06 -0.02 0.03 -0.03 0.01 0.03 -0.03 -0.01 50 1 0.02 0.00 -0.07 -0.02 0.01 0.04 0.01 0.00 0.02 51 1 -0.09 0.01 -0.05 0.04 -0.14 -0.19 0.04 -0.01 0.04 52 1 -0.09 -0.06 -0.12 0.07 -0.13 -0.18 0.03 0.06 0.10 53 1 -0.15 0.14 0.07 0.03 -0.10 -0.10 0.06 -0.07 -0.02 40 41 42 A A A Frequencies -- 656.3498 675.5703 688.8308 Red. masses -- 3.3214 5.3235 3.5676 Frc consts -- 0.8430 1.4315 0.9973 IR Inten -- 6.1961 5.8097 3.6507 Dip. str. -- 37.6608 34.3076 21.1434 Rot. str. -- -10.0589 -9.7242 24.7741 E-M angle -- 132.1912 141.7086 16.3449 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.08 -0.03 0.00 0.01 0.00 0.06 -0.05 0.06 2 6 0.21 0.01 0.05 0.02 0.00 0.01 -0.04 -0.02 -0.02 3 1 -0.10 0.06 -0.16 -0.02 0.01 -0.03 0.02 -0.07 0.08 4 1 0.11 -0.11 -0.03 0.02 -0.03 0.00 0.07 0.00 0.05 5 6 0.10 -0.01 0.08 0.02 0.00 0.01 -0.06 0.01 -0.04 6 6 -0.04 0.03 -0.05 0.00 0.01 -0.01 -0.05 -0.03 0.07 7 6 -0.03 -0.01 -0.06 0.00 0.01 -0.01 0.03 -0.02 0.01 8 6 -0.05 0.04 0.06 0.00 0.01 0.01 0.05 0.10 0.00 9 6 -0.01 0.02 0.02 0.00 0.00 -0.01 -0.01 -0.02 -0.01 10 6 -0.06 -0.05 0.01 -0.01 -0.02 0.00 0.01 0.01 0.01 11 8 -0.05 0.03 -0.01 -0.01 0.00 0.00 0.02 0.02 0.00 12 6 -0.10 -0.08 0.17 0.00 -0.01 0.01 -0.11 0.02 0.19 13 1 -0.07 0.00 0.15 -0.01 0.01 0.03 0.13 0.05 -0.17 14 6 -0.01 -0.03 -0.07 0.00 0.00 -0.01 0.09 -0.10 -0.03 15 1 -0.06 0.05 0.04 -0.01 0.01 0.00 0.18 0.24 -0.11 16 6 -0.01 -0.02 -0.07 0.00 -0.01 -0.01 -0.01 -0.08 -0.17 17 6 -0.03 -0.01 -0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 18 6 -0.01 -0.04 0.02 0.00 -0.01 0.00 0.03 0.06 -0.03 19 1 0.02 0.13 -0.18 -0.01 0.01 0.00 -0.03 -0.05 0.09 20 1 0.08 0.08 0.17 0.00 -0.01 0.02 0.01 -0.08 -0.11 21 1 -0.06 -0.08 0.04 -0.02 -0.04 -0.01 0.06 0.11 -0.01 22 1 0.02 0.02 -0.06 -0.01 0.03 -0.02 0.03 -0.01 0.04 23 6 -0.05 -0.01 -0.02 0.00 -0.01 -0.01 -0.12 0.08 -0.06 24 1 -0.06 -0.03 -0.02 0.00 -0.01 -0.01 0.07 0.04 0.05 25 6 0.05 0.05 0.00 0.00 0.00 0.00 0.01 0.02 0.02 26 1 0.02 -0.04 -0.13 -0.01 0.00 -0.01 0.01 -0.06 -0.27 27 1 0.06 0.00 -0.01 0.00 -0.01 -0.01 0.11 -0.06 -0.06 28 1 -0.03 0.19 -0.06 0.00 0.00 -0.01 -0.10 0.34 -0.12 29 1 0.16 -0.15 -0.14 0.01 -0.02 -0.01 0.16 -0.07 -0.13 30 6 0.02 0.00 -0.02 0.00 0.00 0.00 0.02 -0.02 0.06 31 6 0.01 -0.03 -0.01 0.00 0.01 0.00 0.02 -0.03 0.00 32 1 0.09 0.08 0.02 0.00 -0.01 0.00 -0.04 0.00 -0.01 33 1 0.02 0.00 0.02 -0.01 -0.01 0.00 0.06 0.08 -0.01 34 1 0.07 0.05 0.05 0.00 0.00 0.00 0.00 0.02 -0.01 35 1 -0.02 -0.01 0.05 0.00 0.01 0.00 0.01 -0.03 0.01 36 1 -0.01 -0.03 0.02 0.00 0.01 0.00 0.01 -0.03 0.01 37 1 0.02 -0.11 -0.01 0.00 0.01 0.00 0.03 -0.04 0.00 38 1 0.15 -0.14 -0.08 0.04 -0.02 -0.01 -0.13 0.17 0.05 39 6 0.08 -0.13 -0.07 -0.02 -0.03 -0.04 -0.02 0.03 0.02 40 1 0.31 -0.02 0.00 0.06 -0.01 0.00 -0.08 0.03 -0.04 41 1 -0.30 -0.01 0.14 -0.03 -0.03 0.02 0.08 -0.01 -0.03 42 1 0.14 0.17 0.09 0.00 0.00 0.00 -0.04 -0.06 0.00 43 16 0.01 0.01 0.01 -0.11 0.17 -0.06 0.01 -0.02 0.01 44 16 0.00 0.00 -0.01 -0.03 0.07 0.05 -0.03 0.05 0.04 45 6 -0.02 0.03 0.00 0.18 -0.41 0.09 -0.02 0.02 -0.05 46 6 -0.05 0.06 0.04 0.14 -0.12 0.00 0.10 -0.11 -0.10 47 1 0.06 0.08 0.00 0.12 -0.37 0.04 -0.22 -0.11 -0.02 48 1 -0.03 -0.03 -0.05 0.06 -0.30 0.08 0.00 0.15 0.08 49 1 -0.09 0.08 0.02 -0.19 0.07 -0.18 0.17 -0.11 -0.03 50 1 -0.01 0.05 -0.02 0.57 0.18 -0.05 -0.03 -0.17 -0.06 51 1 -0.08 0.05 -0.02 -0.01 0.00 -0.01 0.02 -0.02 0.02 52 1 -0.02 -0.06 -0.13 0.00 -0.02 -0.03 -0.01 0.01 0.05 53 1 -0.11 0.14 0.09 -0.02 0.02 0.01 0.02 -0.06 -0.03 43 44 45 A A A Frequencies -- 693.2759 728.7287 768.9164 Red. masses -- 3.6503 2.6365 3.3011 Frc consts -- 1.0337 0.8249 1.1499 IR Inten -- 6.3093 2.3708 13.6788 Dip. str. -- 36.3061 12.9786 70.9701 Rot. str. -- 17.3239 8.2939 5.9898 E-M angle -- 68.7363 71.5298 83.6232 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 -0.03 -0.04 0.00 -0.10 -0.01 -0.03 0.01 2 6 0.06 0.00 0.01 0.03 0.00 0.01 0.08 -0.04 -0.05 3 1 -0.03 0.04 -0.05 0.20 0.01 0.21 -0.06 -0.08 0.09 4 1 -0.02 -0.01 -0.03 -0.31 0.25 -0.06 -0.02 0.03 0.01 5 6 0.06 -0.01 0.04 0.05 0.01 0.02 -0.11 0.04 -0.11 6 6 0.02 0.03 -0.04 0.03 0.05 -0.04 -0.03 -0.06 0.01 7 6 -0.02 0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.04 0.02 8 6 -0.03 -0.04 0.01 0.00 -0.10 -0.08 -0.03 0.01 0.02 9 6 0.00 0.01 0.01 0.01 0.01 0.00 -0.05 0.06 0.05 10 6 -0.02 -0.01 0.00 -0.03 -0.01 0.01 -0.02 -0.06 0.03 11 8 -0.02 -0.01 0.00 -0.03 0.02 0.00 0.04 0.00 0.02 12 6 0.05 -0.02 -0.07 -0.07 0.06 -0.10 0.01 0.00 -0.01 13 1 -0.08 -0.02 0.11 0.09 0.04 -0.06 0.04 -0.01 -0.09 14 6 -0.05 0.04 0.00 0.03 -0.06 0.09 0.04 0.01 0.03 15 1 -0.10 -0.11 0.07 0.01 -0.29 0.28 -0.03 0.01 0.01 16 6 0.00 0.03 0.08 0.01 -0.06 -0.01 0.01 0.03 0.01 17 6 -0.02 0.00 0.00 -0.02 -0.01 0.01 -0.05 -0.03 -0.02 18 6 -0.02 -0.04 0.02 -0.02 -0.05 0.02 -0.05 0.08 -0.06 19 1 0.02 0.06 -0.09 0.04 0.06 -0.12 0.05 0.16 -0.27 20 1 0.02 0.06 0.10 0.03 0.08 0.15 0.22 0.02 0.24 21 1 -0.06 -0.08 0.02 -0.04 -0.07 0.02 0.16 0.41 0.10 22 1 -0.01 0.02 -0.04 0.00 -0.01 -0.04 0.14 -0.30 0.13 23 6 0.06 -0.04 0.03 -0.09 0.15 0.00 0.02 -0.02 -0.01 24 1 -0.05 -0.03 -0.03 -0.02 0.04 0.17 0.07 0.01 0.00 25 6 0.00 0.00 -0.01 0.08 0.07 0.01 -0.01 -0.01 -0.01 26 1 0.00 0.02 0.12 0.07 -0.11 -0.07 -0.05 0.08 0.06 27 1 -0.05 0.03 0.03 0.09 0.00 0.08 -0.06 0.00 -0.05 28 1 0.05 -0.15 0.05 -0.09 0.22 0.07 0.02 -0.09 0.01 29 1 -0.06 0.01 0.05 -0.04 0.20 0.17 -0.06 0.01 -0.04 30 6 -0.01 0.01 -0.03 0.02 -0.03 0.10 -0.01 0.01 -0.03 31 6 -0.01 0.01 0.00 0.02 -0.08 -0.02 0.00 0.01 0.00 32 1 0.03 0.01 0.01 -0.03 0.02 -0.03 0.04 0.02 0.02 33 1 -0.03 -0.04 0.01 0.17 0.18 -0.04 -0.05 -0.05 0.02 34 1 0.01 0.00 0.01 0.03 0.07 -0.05 0.00 -0.01 0.02 35 1 -0.01 0.01 0.00 0.01 -0.07 -0.08 0.00 0.01 0.03 36 1 -0.01 0.01 0.00 0.04 -0.18 -0.09 -0.01 0.04 0.03 37 1 -0.01 0.01 0.00 -0.02 0.02 -0.02 0.02 -0.03 0.00 38 1 0.09 -0.10 -0.04 -0.12 -0.07 -0.01 -0.12 0.03 0.03 39 6 0.05 -0.05 -0.01 0.05 0.02 0.06 0.28 -0.08 0.17 40 1 0.08 -0.02 0.02 -0.02 -0.05 0.09 -0.09 0.06 0.00 41 1 -0.11 0.01 0.04 -0.02 0.04 -0.04 -0.08 0.06 -0.05 42 1 0.06 0.08 0.03 -0.04 -0.01 0.00 0.04 0.08 0.00 43 16 0.02 -0.04 0.02 -0.01 0.00 -0.01 -0.03 0.01 -0.02 44 16 -0.07 0.11 0.08 -0.01 0.00 -0.01 -0.03 0.01 -0.03 45 6 -0.06 0.07 -0.10 0.00 -0.01 0.00 0.00 -0.02 -0.01 46 6 0.17 -0.19 -0.18 0.00 0.00 0.00 0.00 0.02 0.01 47 1 -0.43 -0.18 -0.04 0.01 -0.02 0.01 0.04 -0.10 0.07 48 1 -0.01 0.30 0.13 0.00 0.00 0.01 -0.01 0.05 0.04 49 1 0.30 -0.18 -0.05 0.01 -0.01 0.01 0.04 0.01 0.03 50 1 -0.06 -0.34 -0.14 0.00 0.02 0.03 -0.02 0.07 0.08 51 1 -0.03 0.02 -0.02 -0.01 -0.03 -0.05 0.03 0.04 0.11 52 1 0.00 -0.03 -0.07 -0.01 -0.02 -0.04 -0.02 0.16 0.21 53 1 -0.05 0.07 0.04 -0.03 0.06 0.04 0.07 -0.08 -0.04 46 47 48 A A A Frequencies -- 786.6220 796.8821 820.1523 Red. masses -- 2.6997 3.2170 2.1679 Frc consts -- 0.9842 1.2036 0.8592 IR Inten -- 9.2967 33.6479 5.0850 Dip. str. -- 47.1488 168.4501 24.7346 Rot. str. -- 27.4684 -66.0337 41.3361 E-M angle -- 43.0877 137.0843 15.6775 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.02 0.07 0.01 0.02 -0.08 0.03 0.03 -0.07 2 6 -0.02 0.02 -0.02 -0.07 -0.11 -0.13 0.00 -0.07 -0.02 3 1 -0.04 -0.01 -0.08 0.01 -0.05 0.18 0.05 -0.01 0.10 4 1 0.17 -0.12 0.05 0.06 0.31 -0.13 -0.02 0.19 -0.08 5 6 0.00 0.05 -0.04 0.10 0.00 0.03 0.05 -0.06 0.05 6 6 0.17 0.10 -0.11 0.10 0.07 0.02 -0.04 -0.01 -0.07 7 6 0.00 0.03 0.11 -0.01 0.10 0.00 -0.05 -0.09 0.02 8 6 0.00 0.03 0.04 0.03 0.05 0.06 0.01 0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.01 0.03 -0.01 0.02 0.05 10 6 0.00 0.01 -0.01 -0.06 0.03 0.04 -0.03 0.02 0.02 11 8 -0.02 -0.04 0.02 -0.02 -0.05 -0.02 -0.02 0.04 0.01 12 6 -0.01 0.05 -0.03 0.04 -0.02 0.10 -0.02 0.01 0.05 13 1 0.07 0.04 -0.17 -0.13 -0.02 0.13 0.05 0.01 -0.09 14 6 -0.04 -0.03 0.14 -0.10 0.01 -0.13 0.10 -0.05 0.11 15 1 0.03 0.15 -0.14 0.07 0.13 -0.05 0.05 -0.03 0.18 16 6 -0.02 -0.07 -0.01 -0.02 -0.05 -0.05 0.02 0.05 0.00 17 6 -0.03 -0.03 0.04 -0.03 -0.01 0.00 0.03 0.02 -0.03 18 6 -0.04 -0.09 0.02 0.01 -0.06 0.00 0.04 0.00 0.01 19 1 0.08 0.03 -0.11 0.07 0.05 -0.14 -0.04 -0.03 0.07 20 1 -0.05 0.13 0.21 0.06 0.08 0.17 0.01 -0.06 -0.13 21 1 -0.01 -0.08 -0.01 -0.07 -0.13 0.02 -0.08 -0.14 -0.02 22 1 -0.03 -0.07 -0.02 0.03 0.02 -0.10 -0.02 0.15 -0.07 23 6 -0.02 -0.07 -0.03 0.03 -0.05 0.03 0.03 0.00 -0.06 24 1 0.04 0.02 0.08 -0.15 -0.02 -0.10 0.14 -0.06 0.06 25 6 0.00 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.00 -0.03 26 1 0.08 -0.09 -0.26 0.04 -0.12 -0.05 -0.13 0.16 0.17 27 1 0.09 0.19 0.08 0.03 -0.05 -0.01 -0.17 -0.03 -0.19 28 1 0.00 0.13 -0.19 0.03 -0.05 -0.03 0.01 -0.21 0.05 29 1 0.22 -0.13 0.07 0.05 -0.07 0.01 -0.20 0.05 -0.17 30 6 -0.04 0.04 -0.12 0.02 -0.01 0.02 -0.02 0.03 -0.10 31 6 0.00 -0.03 -0.03 -0.01 0.02 0.02 -0.01 0.02 -0.03 32 1 0.12 0.10 0.04 -0.07 -0.04 -0.02 0.16 0.08 0.05 33 1 -0.10 -0.11 0.04 0.04 0.03 -0.03 -0.14 -0.14 0.07 34 1 0.06 0.03 0.07 -0.02 -0.01 -0.03 0.03 -0.01 0.08 35 1 0.05 -0.07 0.10 -0.02 0.03 -0.01 0.02 -0.01 0.11 36 1 -0.05 0.14 0.12 0.01 -0.01 -0.02 -0.09 0.15 0.14 37 1 0.10 -0.24 -0.03 -0.04 0.06 0.01 0.11 -0.19 -0.01 38 1 -0.36 0.01 0.09 0.25 0.14 0.02 -0.28 -0.19 -0.02 39 6 0.00 0.01 -0.03 0.06 0.10 0.18 -0.04 0.05 0.06 40 1 -0.01 0.07 -0.06 -0.21 -0.12 -0.01 -0.03 -0.08 0.02 41 1 -0.03 0.02 0.00 0.16 0.10 -0.19 0.08 0.02 -0.07 42 1 0.01 0.06 -0.03 -0.23 -0.16 -0.04 -0.12 -0.13 0.02 43 16 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 0.00 44 16 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 -0.01 47 1 0.00 0.00 0.00 0.03 -0.08 0.04 0.00 -0.02 0.00 48 1 0.00 0.00 0.00 0.02 0.02 0.04 0.02 0.00 0.01 49 1 0.00 0.00 0.00 0.07 -0.05 0.02 0.03 -0.03 0.01 50 1 0.00 0.00 0.00 -0.07 0.07 0.11 -0.03 0.02 0.04 51 1 0.04 -0.07 -0.02 -0.08 0.00 -0.05 -0.08 0.12 0.07 52 1 -0.02 0.04 0.11 -0.04 -0.09 -0.12 0.01 -0.05 -0.12 53 1 0.03 -0.06 -0.01 -0.12 0.13 0.13 -0.06 0.12 0.05 49 50 51 A A A Frequencies -- 839.8925 875.7832 878.6067 Red. masses -- 1.7239 1.5852 2.7583 Frc consts -- 0.7165 0.7164 1.2545 IR Inten -- 3.1190 5.1119 6.4914 Dip. str. -- 14.8149 23.2860 29.4748 Rot. str. -- -4.6608 -23.3876 -51.4103 E-M angle -- 98.0627 109.1738 128.4679 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.03 0.00 -0.02 -0.01 -0.03 -0.07 0.03 2 6 -0.01 0.04 0.01 0.04 -0.02 -0.01 0.01 0.03 -0.07 3 1 0.03 -0.03 0.03 -0.01 -0.05 0.08 -0.05 -0.09 0.08 4 1 -0.06 -0.04 0.04 -0.04 0.06 -0.01 0.00 0.03 0.01 5 6 0.02 0.08 -0.04 0.01 0.03 -0.01 0.10 0.13 -0.01 6 6 0.06 0.03 -0.03 -0.02 -0.01 0.02 -0.13 -0.06 0.07 7 6 -0.05 0.00 0.05 0.01 -0.01 -0.02 0.02 -0.12 -0.07 8 6 0.00 0.00 -0.03 0.00 0.03 0.00 -0.01 0.00 0.02 9 6 0.01 0.01 -0.02 0.00 0.01 0.00 0.04 0.01 -0.03 10 6 0.00 0.01 -0.02 -0.02 0.03 0.03 -0.06 0.03 -0.01 11 8 0.00 -0.02 0.01 0.00 0.01 0.00 0.01 0.05 -0.01 12 6 -0.04 -0.03 0.06 0.01 0.00 0.01 0.04 0.01 -0.02 13 1 -0.06 -0.03 -0.02 0.01 -0.01 0.01 0.08 -0.04 -0.07 14 6 0.01 -0.04 -0.05 0.00 0.01 0.01 0.05 -0.03 0.01 15 1 0.04 0.04 -0.06 -0.01 -0.06 0.15 0.00 0.11 -0.18 16 6 0.05 0.01 -0.05 -0.01 0.00 0.01 -0.03 0.08 0.07 17 6 -0.03 -0.03 0.06 0.00 -0.01 0.03 -0.04 -0.06 0.11 18 6 -0.02 -0.06 0.01 -0.01 -0.02 -0.03 0.04 -0.08 0.01 19 1 0.06 0.04 -0.08 0.10 -0.06 -0.01 0.06 0.09 -0.11 20 1 -0.04 0.11 0.21 0.02 0.00 0.06 0.04 0.10 0.36 21 1 0.04 -0.04 -0.03 0.06 0.10 0.03 0.10 -0.11 -0.11 22 1 0.01 -0.05 -0.02 0.07 -0.13 0.01 0.08 0.00 -0.10 23 6 0.04 0.07 -0.01 0.01 -0.03 0.00 -0.03 -0.01 -0.02 24 1 0.00 -0.08 -0.05 0.00 0.01 0.01 0.07 -0.08 -0.03 25 6 0.03 0.01 0.00 0.00 0.00 0.00 -0.04 -0.04 0.00 26 1 -0.14 0.06 0.40 0.02 0.00 -0.07 0.04 0.09 -0.14 27 1 -0.24 -0.27 -0.31 0.02 0.06 0.04 0.08 0.19 0.17 28 1 0.01 -0.24 0.29 0.01 -0.01 -0.06 -0.03 0.07 -0.19 29 1 -0.33 0.15 -0.20 0.04 -0.03 0.02 0.08 -0.05 -0.02 30 6 0.01 -0.02 0.02 0.00 0.00 -0.01 0.04 0.02 -0.01 31 6 -0.01 0.02 0.02 0.00 0.00 -0.01 0.02 0.02 0.00 32 1 -0.01 -0.02 -0.02 0.02 0.01 0.01 -0.04 -0.02 0.00 33 1 0.06 0.05 -0.01 -0.02 -0.02 0.01 -0.04 -0.02 0.00 34 1 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.06 -0.05 0.00 35 1 -0.01 0.02 0.00 0.00 0.00 0.00 -0.07 0.09 0.04 36 1 0.00 0.01 0.00 -0.01 0.01 0.01 0.00 -0.05 -0.01 37 1 -0.03 0.04 0.02 0.01 -0.01 0.00 0.00 -0.04 -0.02 38 1 -0.07 0.03 0.05 0.03 -0.01 -0.02 -0.02 -0.06 -0.06 39 6 -0.01 0.01 -0.05 -0.02 0.03 0.00 0.00 0.09 -0.05 40 1 0.00 0.02 0.02 0.02 -0.04 0.02 0.02 -0.07 0.01 41 1 -0.05 0.01 0.01 0.14 -0.02 -0.04 -0.05 0.06 -0.05 42 1 0.03 0.08 -0.04 -0.17 -0.05 -0.09 -0.09 0.08 -0.09 43 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 44 16 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.01 45 6 0.00 0.01 0.01 -0.05 0.09 0.08 0.02 -0.03 -0.03 46 6 0.00 -0.01 0.00 0.07 -0.10 0.05 -0.03 0.03 -0.02 47 1 0.00 0.05 -0.02 0.07 0.47 -0.17 -0.03 -0.15 0.05 48 1 0.00 -0.03 -0.02 -0.03 -0.30 -0.22 0.02 0.09 0.07 49 1 -0.04 0.02 -0.01 -0.30 0.10 -0.15 0.10 -0.04 0.05 50 1 0.04 -0.02 -0.04 0.42 -0.08 -0.25 -0.15 0.02 0.08 51 1 0.07 -0.15 -0.09 0.00 -0.06 -0.05 0.03 -0.28 -0.26 52 1 -0.05 0.05 0.14 -0.03 0.01 0.03 -0.11 -0.05 0.05 53 1 0.01 -0.06 0.03 -0.03 0.02 0.05 -0.15 0.07 0.22 52 53 54 A A A Frequencies -- 886.5960 900.9971 904.1259 Red. masses -- 1.6587 1.9259 2.1727 Frc consts -- 0.7682 0.9212 1.0464 IR Inten -- 20.4348 15.7004 12.0000 Dip. str. -- 91.9501 69.5175 52.9490 Rot. str. -- -74.4915 43.1296 10.0366 E-M angle -- 143.7873 28.2323 46.7836 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.01 -0.01 -0.04 -0.02 0.01 0.01 0.02 2 6 0.09 -0.03 0.01 -0.06 0.02 0.03 -0.08 -0.02 0.01 3 1 -0.03 -0.05 0.04 0.07 -0.04 0.12 -0.04 0.01 -0.04 4 1 -0.06 -0.03 0.03 -0.16 0.09 0.01 -0.01 -0.03 0.04 5 6 -0.01 0.03 -0.02 -0.03 0.04 0.02 -0.02 0.02 -0.01 6 6 0.01 0.00 0.02 -0.04 -0.01 0.05 0.03 0.02 0.01 7 6 0.02 0.02 -0.02 0.06 -0.02 -0.04 0.02 0.03 0.00 8 6 0.00 0.06 -0.05 0.04 0.06 -0.05 0.05 0.07 -0.06 9 6 0.00 0.02 0.00 0.02 -0.02 -0.05 0.01 0.00 -0.02 10 6 -0.01 0.05 0.06 0.02 -0.05 -0.06 0.03 -0.02 -0.03 11 8 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 12 6 -0.02 -0.01 0.02 0.00 -0.01 0.07 0.02 -0.02 0.05 13 1 -0.01 -0.01 0.03 0.05 -0.05 -0.06 0.00 0.03 0.05 14 6 -0.03 0.01 0.01 -0.06 0.05 0.03 -0.01 -0.10 -0.04 15 1 -0.06 -0.23 0.44 0.05 -0.20 0.47 -0.03 -0.24 0.44 16 6 0.00 -0.01 0.01 -0.04 -0.04 -0.09 0.00 0.07 0.16 17 6 0.01 0.01 0.02 -0.01 -0.02 0.01 -0.01 0.01 -0.01 18 6 -0.05 -0.02 -0.06 0.03 0.02 0.04 0.02 0.00 0.03 19 1 0.19 -0.18 0.06 -0.13 0.15 -0.05 -0.09 0.08 -0.01 20 1 -0.04 -0.01 -0.04 0.02 0.02 0.09 -0.04 0.04 0.00 21 1 0.08 0.25 0.11 0.01 -0.13 -0.11 -0.03 -0.11 -0.05 22 1 0.11 -0.29 0.06 -0.07 0.17 -0.02 -0.06 0.11 -0.02 23 6 0.03 -0.04 0.00 0.09 -0.05 0.08 -0.06 0.00 -0.13 24 1 -0.04 0.00 0.01 -0.09 0.26 0.14 0.06 -0.44 -0.24 25 6 0.03 0.04 -0.01 0.00 0.02 -0.02 0.04 0.04 0.00 26 1 0.02 -0.04 0.00 0.06 -0.15 -0.12 0.04 0.07 0.05 27 1 -0.02 0.04 -0.01 -0.04 0.13 -0.10 0.04 0.10 0.20 28 1 0.02 -0.08 0.01 0.08 -0.15 0.13 -0.07 -0.04 -0.31 29 1 -0.01 -0.02 0.01 -0.02 0.02 0.13 -0.03 -0.05 -0.21 30 6 -0.04 -0.01 0.00 -0.02 0.01 -0.04 -0.04 -0.01 0.01 31 6 -0.01 -0.02 -0.01 -0.01 0.00 -0.02 -0.02 -0.02 -0.01 32 1 0.06 0.03 0.01 0.11 0.06 0.03 -0.01 -0.02 -0.02 33 1 -0.01 -0.02 0.01 -0.10 -0.10 0.04 0.06 0.03 -0.02 34 1 0.07 0.04 0.02 0.06 0.02 0.06 0.07 0.05 -0.02 35 1 0.06 -0.08 -0.03 0.03 -0.03 0.02 0.08 -0.10 -0.03 36 1 -0.01 0.04 0.01 -0.04 0.06 0.05 -0.02 0.06 0.03 37 1 0.02 0.02 0.01 0.05 -0.06 -0.01 0.02 0.02 0.02 38 1 0.07 0.01 -0.02 0.02 0.03 -0.03 0.12 0.06 0.01 39 6 -0.08 0.00 -0.04 0.03 0.02 -0.01 0.04 -0.03 0.02 40 1 0.15 -0.03 -0.03 -0.10 -0.02 0.09 -0.11 0.00 0.01 41 1 0.29 -0.11 0.00 -0.25 0.07 0.02 -0.11 0.05 0.01 42 1 -0.26 -0.12 -0.14 0.24 0.12 0.10 0.14 0.07 0.05 43 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 0.03 -0.04 -0.04 0.00 0.00 0.00 -0.01 0.01 0.00 46 6 -0.04 0.04 -0.03 0.00 0.00 0.00 0.01 -0.01 0.01 47 1 -0.05 -0.20 0.06 0.00 -0.01 0.01 0.02 0.02 0.00 48 1 0.02 0.13 0.09 0.00 0.00 0.00 -0.01 0.00 -0.01 49 1 0.13 -0.05 0.06 0.00 0.00 0.00 -0.03 0.02 -0.01 50 1 -0.20 0.01 0.09 0.00 0.00 0.00 0.04 0.00 -0.02 51 1 0.02 -0.08 -0.06 0.05 -0.09 -0.07 0.04 -0.06 -0.03 52 1 -0.04 0.03 0.07 0.00 0.00 0.03 -0.01 0.02 0.05 53 1 -0.01 0.00 0.03 0.03 -0.06 -0.04 0.03 -0.04 -0.03 55 56 57 A A A Frequencies -- 912.1918 920.5907 938.3675 Red. masses -- 2.3236 2.7687 2.5076 Frc consts -- 1.1392 1.3825 1.3009 IR Inten -- 3.0837 8.9309 5.3032 Dip. str. -- 13.4863 38.7021 22.5463 Rot. str. -- -0.4286 11.6108 -5.8255 E-M angle -- 90.9539 72.3489 106.3433 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.04 -0.06 0.04 0.04 0.10 0.06 2 6 -0.02 0.00 0.00 0.10 0.04 -0.07 -0.06 -0.07 0.01 3 1 0.01 0.04 -0.05 0.00 -0.08 0.08 -0.06 0.15 -0.27 4 1 0.06 -0.01 -0.02 0.09 0.01 0.01 0.19 -0.24 0.06 5 6 0.01 0.02 0.06 -0.06 -0.07 0.04 -0.01 -0.03 -0.05 6 6 -0.01 0.05 0.07 -0.01 0.00 0.02 -0.03 -0.01 0.01 7 6 0.18 -0.04 -0.04 0.06 0.03 -0.01 0.06 -0.05 0.01 8 6 0.00 -0.05 0.03 -0.08 0.01 0.04 0.01 -0.03 -0.04 9 6 0.03 -0.05 -0.04 -0.02 -0.05 0.01 -0.03 0.04 0.04 10 6 0.05 -0.01 0.03 -0.09 -0.03 -0.02 -0.12 0.11 -0.02 11 8 -0.03 0.05 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 12 6 0.01 -0.03 0.03 -0.06 0.04 -0.06 -0.01 -0.04 -0.03 13 1 0.20 -0.05 -0.18 0.04 0.02 0.02 0.11 -0.03 -0.15 14 6 -0.13 -0.11 0.04 -0.04 -0.01 0.01 -0.03 0.02 -0.02 15 1 0.04 0.20 -0.41 -0.01 0.15 -0.13 -0.11 -0.09 -0.05 16 6 -0.05 0.03 0.03 0.02 0.00 0.03 -0.01 0.00 -0.02 17 6 -0.01 0.01 -0.04 0.03 -0.08 0.05 0.02 0.04 0.07 18 6 -0.06 0.03 -0.02 0.06 0.06 0.00 0.14 -0.09 -0.04 19 1 0.08 -0.07 -0.03 -0.05 0.10 -0.06 -0.06 -0.01 0.19 20 1 -0.04 0.02 -0.06 0.26 -0.14 0.17 -0.01 -0.04 -0.05 21 1 -0.04 0.18 0.15 0.10 -0.03 -0.17 0.13 -0.26 -0.23 22 1 0.06 -0.13 0.02 -0.02 0.12 0.01 -0.02 0.09 -0.06 23 6 0.04 0.07 -0.02 0.03 -0.06 -0.04 0.02 0.02 0.05 24 1 -0.08 -0.08 0.00 0.01 -0.09 -0.06 0.03 0.14 -0.04 25 6 0.02 0.02 0.00 0.08 0.08 0.01 0.04 0.04 0.00 26 1 0.17 -0.24 0.11 0.00 -0.01 0.12 0.04 -0.08 0.02 27 1 -0.13 0.28 -0.08 -0.11 0.03 -0.10 -0.02 0.03 -0.04 28 1 0.02 -0.21 0.13 0.03 -0.09 0.05 0.02 0.02 0.16 29 1 -0.25 0.14 -0.15 -0.05 -0.06 -0.11 -0.02 0.03 0.04 30 6 -0.02 0.01 -0.03 -0.11 -0.03 0.05 -0.06 -0.02 0.01 31 6 0.00 -0.01 -0.01 -0.03 -0.07 0.00 -0.02 -0.02 0.01 32 1 0.01 -0.02 -0.01 -0.01 -0.01 -0.02 0.03 0.03 0.00 33 1 0.01 -0.04 -0.02 0.13 0.10 -0.04 0.04 0.02 0.00 34 1 0.08 0.05 -0.01 0.13 0.11 -0.04 0.06 0.05 0.00 35 1 0.01 -0.02 0.03 0.21 -0.26 -0.16 0.11 -0.13 -0.10 36 1 -0.02 0.06 0.04 0.06 0.11 -0.02 0.03 0.07 -0.01 37 1 0.04 -0.08 -0.01 0.01 0.18 0.05 -0.01 0.14 0.04 38 1 -0.04 0.08 -0.02 0.07 0.03 -0.01 -0.11 0.08 0.04 39 6 0.00 -0.05 0.02 0.00 0.18 -0.05 0.07 -0.09 0.02 40 1 0.01 -0.02 -0.01 0.06 0.10 -0.09 -0.02 0.04 -0.11 41 1 0.12 -0.05 0.03 -0.18 0.09 -0.06 0.07 0.05 -0.10 42 1 0.00 -0.06 0.00 -0.01 0.00 0.07 -0.28 0.14 -0.25 43 16 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 44 16 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.02 46 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 0.03 47 1 0.00 0.01 0.00 0.00 0.05 -0.03 0.00 -0.08 0.05 48 1 -0.01 0.00 -0.01 0.04 -0.06 0.00 -0.06 0.09 0.00 49 1 -0.02 0.01 0.00 0.03 -0.05 -0.02 -0.07 0.10 0.03 50 1 0.02 0.00 -0.01 -0.03 0.01 0.03 0.09 -0.02 -0.06 51 1 -0.04 -0.02 -0.09 -0.07 0.25 0.19 0.01 -0.04 0.01 52 1 0.01 -0.12 -0.15 0.11 -0.04 -0.16 -0.06 0.06 0.12 53 1 -0.07 0.05 0.04 0.07 -0.01 -0.15 -0.01 0.00 0.05 58 59 60 A A A Frequencies -- 944.0129 960.3681 966.3243 Red. masses -- 2.3175 2.1521 2.0333 Frc consts -- 1.2168 1.1694 1.1187 IR Inten -- 6.2178 3.4174 3.5050 Dip. str. -- 26.2765 14.1961 14.4703 Rot. str. -- -10.2897 10.8337 24.7453 E-M angle -- 116.5315 42.0346 36.7448 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.02 0.04 0.02 0.13 -0.01 0.01 -0.08 2 6 0.06 -0.02 0.04 -0.08 0.01 -0.10 -0.07 0.01 0.09 3 1 -0.04 -0.01 0.03 -0.08 0.08 -0.24 0.14 0.02 0.11 4 1 -0.10 0.01 0.00 0.23 -0.27 0.11 -0.12 0.18 -0.08 5 6 -0.08 -0.06 0.01 0.04 0.00 0.05 -0.02 0.02 0.03 6 6 0.05 0.03 0.00 -0.01 -0.01 0.05 -0.01 -0.02 0.04 7 6 0.03 0.06 0.02 -0.03 0.03 -0.07 -0.03 0.07 -0.06 8 6 0.00 -0.01 -0.02 0.00 0.01 -0.08 0.02 -0.01 0.07 9 6 -0.04 -0.02 0.00 0.04 -0.02 0.01 0.00 -0.03 -0.03 10 6 -0.09 0.04 -0.02 0.02 0.00 0.02 -0.02 0.04 -0.01 11 8 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.02 -0.03 -0.01 12 6 0.03 -0.07 0.05 -0.05 -0.01 -0.02 -0.02 0.09 0.00 13 1 0.01 0.03 0.02 -0.12 -0.02 0.17 -0.12 0.04 0.22 14 6 -0.05 -0.04 0.01 0.01 0.07 0.09 0.02 0.00 0.07 15 1 -0.08 -0.09 0.05 -0.11 -0.15 0.10 0.21 0.22 -0.16 16 6 -0.02 -0.04 0.04 0.07 -0.08 0.02 0.04 -0.03 0.00 17 6 0.03 -0.04 0.06 -0.02 -0.03 0.00 0.00 0.00 0.04 18 6 0.06 0.02 -0.04 -0.01 0.04 -0.01 0.03 0.00 -0.05 19 1 0.02 0.00 0.03 0.05 0.02 -0.11 0.07 -0.04 0.01 20 1 0.17 -0.12 0.09 0.07 0.01 0.11 0.03 -0.01 0.05 21 1 0.15 0.00 -0.18 -0.03 0.07 0.07 0.09 0.06 -0.05 22 1 0.01 0.02 0.01 0.08 -0.01 -0.05 0.08 -0.06 -0.04 23 6 -0.03 0.10 -0.04 -0.03 0.03 -0.06 0.00 -0.06 -0.05 24 1 -0.10 -0.02 0.07 -0.12 0.10 0.22 -0.06 -0.11 0.11 25 6 -0.07 -0.06 -0.01 -0.04 0.01 -0.01 -0.01 0.01 0.01 26 1 0.12 -0.19 0.03 0.02 -0.09 0.19 -0.06 0.06 0.04 27 1 0.06 0.05 0.11 0.00 -0.20 -0.05 -0.06 -0.04 -0.10 28 1 -0.05 -0.06 -0.05 -0.03 0.05 0.11 0.01 -0.03 -0.04 29 1 -0.14 0.15 -0.04 -0.05 0.03 -0.08 0.02 -0.07 -0.07 30 6 0.11 0.04 -0.04 0.00 0.05 0.01 -0.03 0.03 0.01 31 6 0.06 0.06 -0.01 0.04 -0.02 -0.02 0.00 -0.04 -0.04 32 1 0.00 -0.05 0.02 0.05 -0.06 0.03 -0.04 -0.08 0.00 33 1 -0.13 -0.14 0.02 -0.13 -0.17 0.02 0.00 -0.03 -0.02 34 1 -0.04 -0.06 0.02 0.13 0.05 0.03 0.10 0.06 -0.03 35 1 -0.28 0.34 0.19 -0.07 0.06 0.03 0.06 -0.09 0.01 36 1 -0.04 -0.22 -0.01 0.01 -0.14 -0.04 -0.02 0.06 0.05 37 1 -0.03 -0.26 -0.09 0.00 -0.11 -0.04 0.09 -0.11 -0.02 38 1 0.04 0.07 0.03 0.17 -0.15 -0.10 0.23 -0.10 -0.09 39 6 0.02 0.06 -0.06 0.03 0.01 0.02 0.03 -0.06 -0.04 40 1 0.04 0.01 0.03 -0.04 0.07 -0.18 -0.06 -0.08 0.15 41 1 -0.05 0.04 -0.06 0.05 0.03 -0.04 0.04 -0.02 0.00 42 1 -0.13 0.08 -0.11 -0.01 -0.01 -0.01 -0.09 0.13 -0.16 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 44 16 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 45 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.07 46 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.07 47 1 -0.01 -0.04 0.01 0.03 0.02 0.01 -0.04 -0.24 0.11 48 1 0.00 0.04 0.01 -0.01 -0.01 -0.01 -0.14 0.27 0.02 49 1 0.00 0.02 0.02 -0.02 0.00 -0.01 -0.17 0.23 0.08 50 1 -0.01 -0.02 -0.01 0.02 0.01 0.00 0.18 -0.04 -0.14 51 1 0.00 0.17 0.19 -0.09 0.02 -0.08 0.03 -0.04 -0.02 52 1 0.08 0.06 0.00 0.02 -0.15 -0.23 0.00 0.00 0.04 53 1 0.13 -0.10 -0.20 -0.11 0.17 0.11 0.02 -0.07 -0.03 61 62 63 A A A Frequencies -- 971.0297 977.1864 983.2879 Red. masses -- 1.6613 1.7137 1.8484 Frc consts -- 0.9229 0.9642 1.0529 IR Inten -- 5.3881 0.2320 9.2400 Dip. str. -- 22.1368 0.9472 37.4886 Rot. str. -- 9.7313 -3.2289 20.5730 E-M angle -- 80.3752 110.7140 59.1592 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.02 0.00 0.00 0.03 -0.01 0.04 -0.01 2 6 0.05 0.00 0.00 -0.02 0.01 -0.02 -0.07 -0.02 0.05 3 1 0.02 -0.04 0.06 0.00 0.03 -0.06 0.04 0.08 -0.06 4 1 0.01 0.05 -0.02 0.02 -0.06 0.03 -0.03 -0.02 0.00 5 6 0.00 0.01 -0.07 0.00 -0.01 0.04 -0.01 -0.01 0.05 6 6 -0.02 -0.01 0.01 0.03 0.03 -0.04 0.02 0.01 0.00 7 6 0.03 0.02 -0.01 0.00 -0.05 0.05 -0.02 0.00 -0.01 8 6 -0.02 0.00 0.02 0.00 0.01 -0.03 0.03 -0.01 0.00 9 6 -0.02 0.05 0.00 0.01 -0.03 0.01 0.01 -0.04 -0.01 10 6 -0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.05 -0.01 11 8 0.01 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.00 12 6 -0.04 0.04 -0.02 0.00 0.00 -0.02 0.00 0.02 -0.01 13 1 0.02 0.01 0.01 0.06 -0.03 -0.14 -0.03 0.00 0.03 14 6 -0.02 0.00 0.01 0.01 -0.05 -0.07 0.02 -0.04 0.00 15 1 0.03 0.07 -0.03 -0.04 -0.13 0.19 0.05 -0.02 0.03 16 6 0.02 -0.01 0.01 -0.03 0.09 -0.05 -0.01 0.04 -0.04 17 6 0.01 0.06 -0.02 -0.01 -0.04 -0.01 -0.02 -0.03 0.04 18 6 0.02 -0.06 0.03 -0.02 0.04 0.00 0.02 0.04 -0.06 19 1 -0.14 0.02 0.14 0.08 -0.02 -0.10 0.12 -0.02 -0.08 20 1 -0.13 0.03 -0.17 0.08 -0.02 0.08 0.08 0.00 0.15 21 1 -0.02 -0.16 -0.04 -0.03 0.08 0.06 0.08 0.12 -0.03 22 1 -0.13 0.05 0.06 0.06 -0.01 -0.04 0.14 -0.06 -0.08 23 6 0.02 -0.04 -0.02 0.02 -0.04 0.09 0.00 -0.03 0.05 24 1 -0.01 -0.03 -0.02 0.10 -0.10 -0.18 0.03 -0.12 -0.03 25 6 -0.06 0.04 0.04 -0.04 0.02 0.04 -0.01 0.01 0.02 26 1 0.00 -0.02 0.07 -0.10 0.18 -0.08 -0.09 0.14 -0.06 27 1 -0.08 0.01 -0.08 -0.08 0.07 -0.09 -0.06 0.04 -0.09 28 1 0.02 -0.06 0.05 0.03 0.07 0.08 0.01 0.06 0.04 29 1 -0.02 -0.05 -0.07 0.10 -0.08 0.08 0.07 -0.05 0.06 30 6 -0.02 0.08 0.04 0.00 0.03 0.03 -0.01 0.01 0.01 31 6 0.08 -0.05 -0.03 0.05 -0.01 -0.01 0.00 -0.01 -0.02 32 1 -0.17 -0.35 -0.01 -0.20 -0.28 -0.03 -0.09 -0.10 -0.02 33 1 -0.04 -0.21 -0.08 0.05 -0.08 -0.09 0.05 0.01 -0.04 34 1 0.37 0.20 -0.10 0.24 0.14 -0.11 0.07 0.05 -0.05 35 1 -0.14 0.12 0.06 -0.13 0.13 0.06 0.01 -0.01 0.04 36 1 0.03 -0.28 -0.08 0.01 -0.21 -0.05 -0.03 0.03 0.04 37 1 -0.01 -0.21 -0.09 -0.04 -0.14 -0.06 0.04 -0.09 -0.02 38 1 0.06 0.06 0.01 -0.17 0.02 0.05 0.01 -0.06 -0.02 39 6 -0.02 -0.02 0.04 0.00 0.03 -0.02 0.04 -0.06 -0.04 40 1 0.03 0.04 -0.02 0.00 0.01 -0.03 -0.05 -0.06 0.06 41 1 -0.05 -0.02 0.03 0.04 0.01 -0.02 0.06 0.02 -0.03 42 1 0.04 -0.03 0.07 -0.02 -0.03 0.00 -0.07 0.14 -0.18 43 16 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 44 16 0.00 0.00 0.01 0.00 0.00 -0.01 -0.01 0.00 0.02 45 6 -0.02 -0.01 0.03 0.02 0.01 -0.06 0.02 0.01 0.12 46 6 0.01 0.02 -0.03 -0.01 -0.03 0.06 -0.03 0.01 -0.12 47 1 0.00 0.12 -0.06 -0.04 -0.19 0.08 0.21 0.29 -0.03 48 1 0.07 -0.14 -0.01 -0.13 0.22 0.00 0.24 -0.31 0.02 49 1 0.10 -0.11 -0.03 -0.15 0.19 0.06 0.18 -0.32 -0.12 50 1 -0.09 0.04 0.09 0.18 -0.02 -0.11 -0.36 -0.10 0.06 51 1 0.07 -0.12 -0.04 -0.06 0.11 0.05 -0.04 0.07 0.04 52 1 -0.08 0.10 0.20 0.06 -0.08 -0.16 0.05 -0.06 -0.11 53 1 0.01 -0.06 0.04 0.00 0.06 -0.04 0.01 0.01 -0.05 64 65 66 A A A Frequencies -- 991.6804 999.2490 1027.6712 Red. masses -- 2.1117 2.0793 2.4823 Frc consts -- 1.2236 1.2233 1.5446 IR Inten -- 2.2647 7.8735 2.0367 Dip. str. -- 9.1106 31.4341 7.9066 Rot. str. -- -3.6344 -16.5231 -12.8649 E-M angle -- 158.6963 120.3704 124.7924 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.00 0.03 -0.05 -0.10 -0.11 0.02 2 6 0.02 0.00 -0.01 -0.03 -0.05 0.07 -0.04 0.20 -0.05 3 1 -0.01 -0.02 0.03 0.00 0.00 0.05 0.05 -0.05 0.06 4 1 0.01 0.02 -0.01 -0.02 0.09 -0.05 -0.25 0.02 0.04 5 6 0.01 0.00 -0.02 -0.01 0.03 0.04 0.07 -0.10 -0.05 6 6 -0.01 0.00 0.00 -0.01 0.01 -0.04 -0.01 -0.02 -0.05 7 6 0.01 -0.01 0.01 -0.02 -0.11 0.05 -0.02 0.03 0.03 8 6 -0.01 0.00 0.01 0.02 0.01 0.04 0.04 0.00 0.00 9 6 0.00 0.02 0.00 0.00 -0.03 -0.02 0.03 0.00 0.10 10 6 0.00 -0.02 0.01 0.03 0.02 -0.01 -0.05 -0.01 0.00 11 8 0.00 0.01 0.00 -0.01 0.03 0.01 0.00 -0.01 0.00 12 6 0.00 -0.01 0.00 0.03 -0.01 0.04 0.04 -0.01 0.06 13 1 0.02 -0.01 -0.04 0.05 -0.10 -0.24 0.03 0.09 0.03 14 6 -0.01 0.02 -0.01 0.00 0.14 -0.08 0.03 0.00 -0.02 15 1 -0.01 0.02 -0.02 0.05 0.08 -0.07 0.16 0.06 0.02 16 6 0.01 -0.02 0.02 0.04 -0.07 0.07 -0.05 -0.02 0.01 17 6 0.00 0.01 -0.02 -0.02 -0.04 0.01 0.02 0.05 0.03 18 6 -0.01 -0.01 0.02 -0.01 0.04 -0.01 0.00 -0.04 -0.05 19 1 -0.05 0.02 0.02 0.10 -0.01 -0.12 0.00 -0.07 0.15 20 1 -0.02 0.00 -0.05 0.04 0.04 0.15 0.01 -0.08 -0.13 21 1 -0.04 -0.05 0.02 0.02 0.09 0.01 0.00 0.04 0.06 22 1 -0.05 0.03 0.03 0.10 0.00 -0.08 -0.01 -0.15 0.06 23 6 0.00 0.01 -0.02 -0.01 0.01 -0.08 0.04 0.03 -0.01 24 1 0.01 0.07 -0.01 0.11 0.32 -0.13 0.11 0.03 -0.09 25 6 0.00 0.00 -0.01 -0.03 0.05 -0.01 -0.02 0.04 -0.01 26 1 0.04 -0.06 0.02 0.11 -0.15 0.08 0.04 -0.06 -0.16 27 1 0.03 -0.03 0.05 0.18 -0.23 0.21 0.07 0.08 0.12 28 1 0.00 -0.03 -0.03 -0.02 -0.11 -0.15 0.02 -0.21 -0.17 29 1 -0.03 0.02 -0.03 -0.05 0.01 -0.11 -0.09 0.14 0.10 30 6 0.00 0.00 0.00 -0.04 0.03 0.02 -0.03 0.01 0.01 31 6 0.00 -0.01 0.01 0.01 -0.06 0.02 -0.01 -0.02 0.01 32 1 0.02 0.01 0.01 0.04 -0.10 0.02 0.06 -0.05 0.02 33 1 -0.03 -0.03 0.01 -0.12 -0.20 0.00 -0.11 -0.16 0.01 34 1 0.02 0.01 0.01 0.23 0.12 0.02 0.17 0.09 0.03 35 1 0.00 0.00 -0.03 0.05 -0.09 -0.14 0.05 -0.08 -0.07 36 1 0.02 -0.03 -0.03 0.09 -0.12 -0.12 0.02 0.00 -0.03 37 1 -0.02 0.04 0.00 -0.08 0.18 0.02 -0.01 0.09 0.02 38 1 -0.03 0.03 0.02 -0.28 0.05 0.08 0.00 0.06 0.03 39 6 0.00 0.02 0.02 -0.02 0.00 -0.03 0.05 -0.05 -0.01 40 1 0.00 0.01 0.00 -0.02 -0.12 0.12 -0.08 0.20 -0.01 41 1 -0.01 0.00 0.00 0.03 0.03 -0.02 -0.03 -0.13 0.11 42 1 0.02 -0.06 0.07 0.02 0.03 -0.04 -0.07 0.15 -0.14 43 16 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.19 0.09 0.06 -0.02 -0.01 0.00 0.00 0.00 0.00 46 6 -0.16 -0.13 -0.06 0.01 0.02 0.00 0.00 0.00 0.00 47 1 0.50 -0.10 0.32 -0.05 0.02 -0.04 0.01 0.01 0.00 48 1 0.10 0.23 0.10 0.00 -0.04 -0.01 0.01 -0.02 0.00 49 1 -0.26 -0.01 -0.07 0.04 -0.01 0.01 0.01 -0.01 0.00 50 1 -0.14 -0.40 -0.39 -0.01 0.02 0.03 -0.02 0.00 0.01 51 1 0.02 -0.03 -0.02 0.00 0.04 0.03 -0.16 0.16 0.05 52 1 -0.02 0.03 0.05 0.04 -0.01 -0.04 0.03 -0.16 -0.25 53 1 0.00 -0.01 0.02 0.03 -0.03 -0.06 -0.14 0.25 0.17 67 68 69 A A A Frequencies -- 1028.0696 1035.4984 1053.2673 Red. masses -- 1.6788 1.6995 1.8738 Frc consts -- 1.0454 1.0737 1.2247 IR Inten -- 1.4248 1.3032 3.4456 Dip. str. -- 5.5287 5.0206 13.0507 Rot. str. -- -5.3105 -21.9088 18.3312 E-M angle -- 118.0521 147.8630 34.3509 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.00 -0.05 0.03 0.01 0.01 0.03 0.00 2 6 -0.01 0.06 -0.01 0.03 -0.05 -0.01 -0.05 -0.04 0.04 3 1 0.06 -0.01 0.03 -0.16 0.02 -0.07 0.01 0.03 -0.02 4 1 -0.06 0.03 0.00 -0.02 -0.08 0.02 0.03 0.01 -0.01 5 6 0.00 -0.02 0.01 0.02 0.00 -0.03 0.00 -0.02 0.02 6 6 0.00 0.02 -0.01 -0.03 -0.03 -0.01 0.02 0.02 -0.01 7 6 0.04 -0.06 0.02 -0.02 0.04 -0.01 0.00 -0.01 0.01 8 6 0.00 0.02 0.00 0.04 -0.04 -0.01 0.01 0.00 0.00 9 6 0.02 -0.01 0.02 -0.01 0.03 0.00 0.05 0.06 -0.03 10 6 -0.02 0.00 0.00 0.02 -0.01 0.00 -0.10 -0.04 -0.03 11 8 -0.01 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 12 6 -0.05 0.04 0.00 0.08 -0.07 0.03 0.01 0.00 0.00 13 1 0.05 -0.10 -0.16 -0.01 0.07 0.07 0.00 -0.02 -0.02 14 6 -0.07 0.07 -0.03 0.03 0.02 0.01 -0.01 0.00 0.00 15 1 0.08 -0.02 0.17 -0.08 -0.05 -0.14 -0.02 0.01 -0.03 16 6 0.06 -0.01 0.04 -0.02 -0.02 -0.01 0.01 0.00 -0.01 17 6 0.01 0.02 0.00 -0.01 -0.03 0.00 0.12 -0.02 -0.01 18 6 0.01 -0.02 -0.01 -0.02 0.02 0.02 -0.10 0.02 0.05 19 1 0.00 -0.03 0.07 -0.01 0.03 -0.05 0.09 -0.17 0.16 20 1 -0.01 -0.03 -0.07 0.04 -0.01 0.06 0.36 -0.38 -0.21 21 1 0.01 0.00 0.00 -0.03 0.02 0.02 -0.18 0.07 0.23 22 1 -0.01 -0.04 0.02 -0.02 0.02 0.02 -0.20 -0.08 0.24 23 6 -0.01 -0.07 -0.04 0.00 0.07 0.01 -0.01 0.00 0.00 24 1 -0.07 0.21 0.02 0.05 0.14 0.04 0.00 -0.02 -0.02 25 6 0.03 -0.07 0.07 0.00 0.03 0.07 0.00 0.00 -0.01 26 1 0.06 -0.07 0.18 0.01 -0.04 -0.06 -0.02 0.03 0.03 27 1 0.01 -0.14 0.00 0.10 -0.09 0.11 0.00 -0.04 -0.02 28 1 0.00 0.05 0.01 -0.01 -0.06 -0.06 -0.01 0.05 0.01 29 1 0.05 -0.17 -0.21 -0.05 0.13 0.11 0.03 -0.03 -0.02 30 6 0.04 0.01 -0.01 -0.04 0.00 0.01 0.00 0.00 0.00 31 6 0.00 0.03 -0.06 -0.05 0.00 -0.10 0.00 0.00 0.01 32 1 -0.30 -0.07 -0.07 -0.26 -0.26 -0.04 0.02 0.01 0.00 33 1 0.31 0.35 -0.09 0.17 0.05 -0.11 -0.02 -0.02 0.01 34 1 -0.26 -0.11 -0.15 0.17 0.13 -0.15 0.01 0.00 0.01 35 1 -0.01 0.04 0.15 0.15 -0.18 0.13 0.00 0.00 -0.02 36 1 -0.11 0.14 0.14 -0.17 0.38 0.26 0.02 -0.02 -0.02 37 1 0.14 -0.25 -0.05 0.26 -0.29 -0.02 -0.02 0.03 0.00 38 1 -0.14 0.03 0.04 0.06 0.00 -0.02 -0.04 -0.04 0.00 39 6 0.02 -0.03 0.00 -0.02 0.05 -0.01 0.10 0.08 -0.08 40 1 -0.02 0.07 -0.02 0.02 -0.07 0.02 -0.11 -0.06 0.10 41 1 0.00 -0.04 0.03 -0.02 0.04 -0.03 -0.13 -0.08 0.03 42 1 -0.04 0.05 -0.06 0.05 -0.06 0.07 -0.05 0.07 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 47 1 0.02 0.01 0.00 -0.02 -0.01 -0.01 0.00 0.02 -0.01 48 1 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.03 0.00 49 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.03 -0.01 0.00 50 1 -0.01 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.01 51 1 -0.05 0.04 0.00 0.02 -0.03 0.00 0.07 -0.29 -0.27 52 1 0.02 -0.07 -0.10 -0.03 0.05 0.08 -0.15 0.00 0.13 53 1 -0.04 0.07 0.04 0.00 -0.02 0.02 -0.11 0.04 0.23 70 71 72 A A A Frequencies -- 1068.9496 1083.3055 1096.3339 Red. masses -- 2.3949 2.0671 2.2714 Frc consts -- 1.6123 1.4293 1.6085 IR Inten -- 7.6928 18.8423 2.8571 Dip. str. -- 28.7100 69.3890 10.3967 Rot. str. -- -26.2019 -35.3454 -20.9711 E-M angle -- 117.8818 123.6116 131.7460 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 0.02 0.02 0.02 0.01 0.13 -0.01 -0.01 2 6 0.02 0.10 -0.09 -0.06 0.00 0.03 -0.02 -0.02 0.02 3 1 -0.04 -0.06 0.03 0.13 0.09 -0.07 0.18 -0.02 0.06 4 1 -0.06 -0.02 0.02 0.01 -0.04 0.02 0.20 0.08 -0.04 5 6 -0.04 0.10 0.12 0.11 -0.07 -0.08 -0.07 0.04 0.07 6 6 0.02 0.03 0.03 -0.07 -0.07 -0.06 0.03 0.02 0.00 7 6 -0.03 -0.03 -0.02 0.02 0.06 0.02 -0.08 0.01 -0.02 8 6 0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.12 0.02 -0.02 9 6 -0.05 -0.05 -0.10 -0.05 0.05 0.02 0.04 -0.01 -0.02 10 6 -0.08 0.06 0.06 0.03 0.03 0.05 -0.01 -0.01 -0.01 11 8 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 12 6 0.02 -0.01 0.01 -0.08 0.04 0.01 -0.09 -0.03 0.00 13 1 -0.05 -0.05 0.00 0.09 0.17 0.06 -0.08 0.04 0.08 14 6 0.03 0.01 -0.01 0.01 0.00 0.00 0.10 0.03 -0.01 15 1 0.01 0.00 0.00 0.09 0.03 0.05 -0.13 0.04 -0.06 16 6 -0.01 0.00 0.00 -0.05 -0.03 0.03 -0.10 -0.04 0.04 17 6 0.06 -0.01 -0.10 -0.04 -0.07 -0.04 0.01 0.03 0.01 18 6 0.02 -0.03 0.11 0.00 0.06 0.07 0.01 -0.01 -0.03 19 1 0.20 -0.19 -0.04 0.15 -0.03 -0.22 -0.03 0.00 0.07 20 1 0.09 -0.06 -0.14 0.20 -0.06 0.17 -0.07 0.02 -0.06 21 1 -0.23 -0.24 0.16 -0.30 -0.09 0.26 0.11 0.05 -0.09 22 1 0.02 0.24 -0.14 0.09 0.19 -0.15 0.00 -0.06 0.02 23 6 0.01 0.02 0.00 0.06 -0.02 -0.03 0.11 0.04 -0.03 24 1 0.02 0.01 0.01 0.08 0.07 -0.05 0.22 0.07 -0.11 25 6 -0.01 0.01 0.01 0.02 -0.04 0.02 0.03 -0.01 0.06 26 1 -0.02 0.04 -0.06 0.11 -0.18 -0.06 0.05 -0.09 -0.29 27 1 0.06 -0.05 0.06 -0.07 0.28 -0.01 0.09 0.22 0.20 28 1 0.00 -0.05 -0.07 0.05 -0.13 0.06 0.07 -0.30 -0.05 29 1 -0.02 0.05 0.05 -0.08 0.02 -0.07 -0.20 0.23 0.12 30 6 -0.01 0.00 0.00 0.01 0.02 -0.01 -0.02 -0.02 -0.03 31 6 -0.01 0.00 -0.01 0.02 0.00 0.01 0.02 0.02 0.01 32 1 -0.02 -0.04 0.00 -0.05 0.05 -0.02 -0.20 -0.08 -0.04 33 1 -0.01 -0.04 -0.01 0.09 0.13 -0.01 0.22 0.17 -0.07 34 1 0.06 0.04 -0.01 -0.14 -0.07 -0.03 -0.06 0.00 -0.12 35 1 0.04 -0.04 0.00 -0.04 0.05 -0.01 -0.07 0.09 0.02 36 1 -0.02 0.06 0.03 0.03 -0.10 -0.05 0.01 -0.07 -0.02 37 1 0.03 0.00 0.01 -0.03 0.01 -0.01 -0.04 -0.02 -0.02 38 1 -0.02 -0.08 -0.03 0.08 0.19 0.05 -0.05 -0.17 -0.06 39 6 0.07 -0.08 0.01 0.01 -0.01 -0.06 0.01 -0.01 0.02 40 1 0.13 0.04 -0.12 -0.02 -0.01 0.00 -0.01 0.04 -0.04 41 1 0.19 -0.03 -0.05 0.16 0.04 -0.07 -0.04 -0.03 0.03 42 1 -0.28 -0.08 -0.10 -0.10 -0.03 -0.08 0.03 0.04 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 46 6 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 47 1 0.05 0.01 0.02 -0.03 0.01 -0.02 0.01 0.00 0.01 48 1 -0.01 -0.02 -0.01 0.01 -0.02 0.01 0.01 0.00 0.00 49 1 0.01 -0.02 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 50 1 -0.01 0.00 0.01 -0.02 -0.03 -0.02 0.00 0.01 0.01 51 1 0.13 0.01 0.11 0.06 0.01 0.09 0.00 -0.10 -0.13 52 1 0.08 0.15 0.13 -0.03 0.16 0.21 -0.03 -0.08 -0.06 53 1 0.22 -0.30 -0.33 0.06 -0.09 -0.04 -0.06 0.05 0.08 73 74 75 A A A Frequencies -- 1102.9517 1125.3551 1130.6788 Red. masses -- 3.1647 2.4439 1.0706 Frc consts -- 2.2683 1.8236 0.8064 IR Inten -- 5.2069 47.2656 6.3634 Dip. str. -- 18.8333 167.5570 22.4521 Rot. str. -- 13.2871 -51.1856 63.2298 E-M angle -- 65.6964 101.8216 20.3599 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.12 -0.07 -0.04 0.01 -0.01 -0.01 2 6 -0.06 0.01 0.02 -0.04 0.06 0.03 0.00 0.00 0.01 3 1 0.04 0.01 0.01 0.14 -0.15 0.23 0.01 -0.01 0.02 4 1 0.05 0.03 -0.01 0.20 0.21 -0.11 0.01 0.02 -0.01 5 6 0.02 -0.06 0.05 -0.01 -0.01 0.01 0.00 0.00 0.01 6 6 0.01 0.02 0.02 -0.06 -0.07 -0.07 -0.01 -0.02 -0.02 7 6 0.00 -0.02 -0.01 0.06 0.06 0.03 0.01 0.01 0.01 8 6 -0.02 0.02 0.00 -0.12 0.08 0.01 -0.01 0.01 0.00 9 6 -0.04 0.02 -0.03 0.03 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.14 0.18 0.01 0.03 0.00 0.00 0.00 0.00 11 8 -0.02 0.01 -0.01 0.02 0.00 0.01 0.00 0.00 0.00 12 6 0.02 -0.02 -0.01 0.07 -0.07 -0.05 0.01 -0.01 0.00 13 1 -0.01 -0.03 -0.02 0.11 0.13 0.03 0.02 0.03 0.01 14 6 0.00 0.00 0.00 -0.07 -0.03 0.00 -0.01 0.00 0.00 15 1 -0.07 -0.02 -0.01 -0.27 0.00 -0.02 -0.02 0.00 0.00 16 6 0.01 0.01 0.00 0.04 0.04 -0.01 0.00 0.00 0.00 17 6 -0.14 0.13 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 18 6 0.09 -0.05 -0.10 0.02 0.02 0.02 0.00 0.00 0.00 19 1 -0.27 0.17 0.04 0.09 -0.04 -0.08 0.02 -0.02 0.00 20 1 -0.17 0.11 -0.06 0.05 -0.01 0.05 0.00 0.00 0.01 21 1 -0.04 -0.06 0.04 -0.09 -0.05 0.08 -0.01 0.00 0.01 22 1 0.21 -0.05 -0.22 0.09 0.10 -0.12 0.02 0.01 -0.02 23 6 -0.01 0.01 0.01 -0.06 0.02 0.02 -0.01 0.00 0.00 24 1 -0.02 0.01 0.02 -0.12 0.13 0.12 0.00 0.03 0.00 25 6 0.00 0.01 0.00 0.01 0.06 -0.01 0.00 0.01 0.00 26 1 -0.01 0.02 0.02 -0.07 0.11 0.13 0.00 0.00 0.02 27 1 0.02 -0.06 0.01 0.10 -0.31 0.08 0.00 -0.02 0.00 28 1 -0.01 0.04 0.00 -0.05 0.11 -0.07 -0.01 0.01 -0.01 29 1 0.01 -0.01 0.00 0.04 0.00 0.07 0.00 0.00 0.00 30 6 0.00 -0.01 0.00 -0.02 -0.13 0.01 0.00 -0.01 0.00 31 6 0.00 0.00 0.00 0.00 0.06 -0.02 0.00 0.01 0.00 32 1 0.00 -0.02 0.00 0.07 -0.05 0.02 0.01 0.00 0.00 33 1 -0.01 -0.03 0.00 -0.05 -0.10 -0.01 0.00 -0.01 0.00 34 1 0.04 0.02 0.00 0.18 0.10 0.02 0.02 0.01 0.00 35 1 0.00 0.00 0.01 -0.08 0.12 0.13 -0.01 0.02 0.01 36 1 -0.01 0.03 0.02 -0.09 0.06 0.10 -0.01 0.00 0.01 37 1 0.01 -0.01 0.00 0.02 -0.13 -0.03 0.00 -0.01 0.00 38 1 -0.03 -0.06 -0.02 -0.02 0.08 0.03 -0.01 0.02 0.01 39 6 0.15 0.13 -0.16 -0.01 -0.06 0.01 0.00 0.00 -0.01 40 1 -0.12 -0.05 0.12 -0.05 0.08 0.02 0.01 -0.01 0.00 41 1 0.20 -0.41 0.31 0.06 0.00 0.00 0.00 -0.01 0.02 42 1 -0.11 -0.23 0.10 -0.04 0.10 -0.12 0.00 0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 45 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.03 -0.02 46 6 0.00 0.01 0.00 0.00 0.01 0.01 0.03 0.00 -0.02 47 1 -0.01 0.01 -0.01 -0.08 0.01 -0.04 0.36 -0.07 0.18 48 1 0.00 -0.02 0.00 0.12 -0.05 0.06 -0.49 0.17 -0.27 49 1 0.02 0.00 0.01 0.03 0.11 0.09 -0.07 -0.43 -0.36 50 1 -0.01 0.00 0.00 -0.05 -0.10 -0.08 0.11 0.30 0.23 51 1 0.09 -0.06 0.04 0.00 -0.06 -0.08 0.00 -0.01 -0.01 52 1 -0.02 0.13 0.19 -0.03 -0.03 -0.01 -0.01 0.00 0.01 53 1 0.08 -0.17 -0.08 -0.06 0.06 0.11 -0.01 0.00 0.01 76 77 78 A A A Frequencies -- 1136.7471 1148.9724 1167.7516 Red. masses -- 2.6890 1.7712 1.8186 Frc consts -- 2.0473 1.3776 1.4611 IR Inten -- 48.5122 16.0865 4.9332 Dip. str. -- 170.2530 55.8546 16.8532 Rot. str. -- 33.4972 0.3119 -12.5474 E-M angle -- 82.1481 89.7843 114.0260 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.03 0.00 0.02 0.02 0.02 0.00 -0.03 -0.01 2 6 -0.04 0.02 0.02 -0.02 -0.03 -0.01 0.00 0.05 -0.03 3 1 0.15 0.00 0.04 -0.06 -0.01 0.00 -0.10 -0.11 0.10 4 1 0.15 0.09 -0.04 0.15 0.03 -0.02 0.12 0.12 -0.07 5 6 0.17 -0.07 -0.10 0.07 0.12 0.01 0.02 -0.09 0.07 6 6 0.07 0.12 0.16 -0.06 -0.07 -0.07 0.00 0.00 0.00 7 6 -0.02 -0.10 -0.07 0.00 0.04 0.02 0.00 0.02 0.00 8 6 -0.06 0.03 -0.01 0.00 0.01 -0.01 0.00 0.03 0.00 9 6 -0.11 0.00 0.02 -0.04 -0.06 0.01 -0.02 0.04 -0.04 10 6 0.01 -0.01 -0.07 -0.05 -0.05 -0.07 0.03 0.00 -0.03 11 8 -0.06 0.03 -0.04 0.03 -0.01 0.01 -0.01 0.00 0.00 12 6 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.06 -0.05 0.01 13 1 -0.12 -0.25 -0.09 0.08 0.16 0.06 0.02 0.05 0.03 14 6 0.04 0.01 0.00 0.00 -0.01 0.01 -0.01 0.03 0.04 15 1 -0.09 0.01 0.00 -0.08 -0.06 0.02 -0.16 -0.08 0.02 16 6 -0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 -0.03 -0.02 17 6 0.02 -0.01 0.05 0.05 0.05 0.03 -0.01 0.00 0.03 18 6 -0.04 0.01 -0.02 -0.04 -0.04 0.00 0.02 0.02 -0.05 19 1 0.13 -0.11 0.06 0.25 -0.26 0.16 0.00 0.02 0.01 20 1 0.03 -0.05 0.02 -0.23 0.11 -0.13 0.07 -0.06 0.04 21 1 -0.15 0.07 0.20 0.04 0.08 0.05 -0.06 0.04 0.08 22 1 0.01 -0.11 0.05 0.16 -0.08 -0.14 0.09 -0.04 -0.06 23 6 0.02 0.01 0.00 -0.02 0.00 0.01 -0.06 0.02 0.02 24 1 -0.16 -0.02 0.19 0.08 0.07 -0.04 0.21 -0.11 -0.24 25 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.04 26 1 -0.03 0.08 -0.07 0.07 -0.12 0.08 0.06 -0.13 0.10 27 1 0.10 -0.11 0.13 -0.08 0.12 -0.08 -0.14 0.16 -0.19 28 1 0.01 -0.04 -0.03 -0.01 0.08 0.12 -0.04 0.17 0.13 29 1 -0.02 0.05 0.04 0.01 -0.05 -0.09 0.05 -0.04 -0.02 30 6 0.00 -0.04 0.01 0.00 0.02 0.00 0.03 0.08 -0.07 31 6 -0.01 0.02 -0.02 0.00 -0.01 0.00 -0.02 -0.04 0.03 32 1 0.02 -0.03 0.01 -0.01 0.00 0.00 -0.15 -0.09 -0.02 33 1 -0.02 -0.05 0.00 0.01 0.02 0.00 0.08 0.04 -0.05 34 1 0.07 0.04 0.01 -0.02 -0.01 -0.01 -0.04 -0.01 -0.09 35 1 0.00 0.01 0.05 0.01 -0.02 -0.01 0.08 -0.11 -0.16 36 1 -0.05 0.07 0.06 0.01 -0.01 -0.01 0.09 0.02 -0.09 37 1 0.04 -0.06 -0.01 0.00 0.02 0.00 -0.04 0.18 0.05 38 1 0.08 -0.07 -0.06 0.04 0.11 0.03 -0.12 -0.17 -0.05 39 6 -0.04 0.00 0.03 0.03 0.05 0.03 -0.04 -0.03 0.05 40 1 -0.13 0.06 0.05 -0.10 -0.19 0.18 -0.01 0.01 0.01 41 1 -0.14 -0.04 0.07 -0.19 -0.26 0.24 -0.05 0.02 0.01 42 1 0.11 0.22 -0.11 0.09 0.11 -0.01 0.06 0.16 -0.10 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 0.01 0.00 0.00 0.00 0.00 0.05 0.02 0.01 46 6 -0.01 -0.01 0.00 0.00 -0.01 0.00 -0.04 -0.04 -0.01 47 1 -0.02 0.00 0.00 0.01 0.00 0.01 -0.22 0.06 -0.11 48 1 -0.02 0.03 -0.01 0.04 -0.02 0.02 0.06 0.06 0.04 49 1 -0.02 -0.02 -0.02 0.00 0.04 0.03 -0.08 0.00 -0.02 50 1 0.02 0.06 0.05 0.00 -0.01 0.00 0.06 0.21 0.17 51 1 0.03 0.19 0.29 -0.05 0.21 0.20 0.11 -0.15 -0.07 52 1 0.09 0.18 0.13 0.15 0.02 -0.11 -0.07 0.11 0.19 53 1 0.16 -0.17 -0.24 0.10 -0.03 -0.22 0.03 -0.13 0.03 79 80 81 A A A Frequencies -- 1173.3530 1179.1829 1181.3486 Red. masses -- 1.5480 1.8363 1.7562 Frc consts -- 1.2557 1.5044 1.4440 IR Inten -- 4.6335 4.6699 1.8983 Dip. str. -- 15.7540 15.7991 6.4105 Rot. str. -- 6.9923 -10.8570 10.9014 E-M angle -- 76.4899 115.6827 64.1386 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.02 -0.04 0.02 0.03 0.03 0.00 -0.01 2 6 0.00 -0.02 -0.02 0.01 0.00 -0.05 -0.01 -0.02 0.05 3 1 0.00 0.06 -0.08 -0.07 0.05 -0.09 0.03 -0.02 0.04 4 1 -0.07 -0.08 0.05 -0.04 -0.05 0.03 0.01 0.02 -0.01 5 6 0.00 0.00 0.03 0.04 -0.04 0.06 -0.01 0.06 -0.10 6 6 -0.01 -0.01 -0.02 -0.03 -0.03 0.00 -0.01 -0.01 0.02 7 6 0.01 0.01 0.01 0.05 0.03 0.00 0.04 -0.02 -0.01 8 6 0.02 -0.02 0.00 0.05 -0.03 0.00 -0.02 0.01 0.00 9 6 0.00 0.00 -0.01 -0.03 0.02 -0.03 0.01 -0.04 0.04 10 6 0.00 -0.01 -0.01 0.01 -0.01 -0.04 -0.02 0.00 0.03 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 -0.04 0.04 0.00 -0.03 0.01 0.04 0.00 -0.04 0.04 13 1 0.03 0.04 0.00 0.05 0.03 0.01 -0.03 -0.13 -0.05 14 6 0.00 -0.02 -0.03 -0.08 0.03 0.04 -0.06 0.07 0.07 15 1 0.13 0.05 -0.01 0.16 0.04 -0.01 -0.07 -0.01 -0.03 16 6 -0.01 0.02 0.01 0.06 -0.01 -0.02 0.06 -0.04 -0.03 17 6 0.00 0.01 0.01 0.00 0.01 0.04 0.00 -0.01 -0.04 18 6 0.00 0.00 -0.01 0.00 0.01 -0.04 0.00 -0.01 0.06 19 1 0.02 -0.02 0.02 0.02 -0.02 0.06 0.04 -0.04 -0.05 20 1 -0.01 0.00 -0.01 0.00 -0.02 0.00 -0.04 0.05 -0.01 21 1 0.01 0.02 0.00 -0.01 0.07 0.06 -0.01 -0.08 -0.03 22 1 0.04 -0.01 -0.03 0.10 -0.07 -0.05 -0.07 0.09 0.02 23 6 0.03 -0.02 0.00 0.01 0.00 -0.02 -0.01 0.02 -0.03 24 1 -0.06 0.14 0.09 0.06 -0.10 -0.15 -0.01 -0.42 -0.17 25 6 0.02 0.01 -0.02 0.04 0.01 0.02 0.01 -0.02 0.03 26 1 -0.03 0.06 -0.03 -0.16 0.25 -0.07 -0.16 0.24 -0.11 27 1 0.08 -0.10 0.11 0.05 -0.21 0.00 -0.03 -0.08 -0.11 28 1 0.02 -0.10 -0.10 0.00 -0.15 -0.29 -0.02 -0.04 -0.12 29 1 -0.02 0.00 -0.02 0.01 0.15 0.33 0.03 0.21 0.44 30 6 -0.04 -0.06 0.03 -0.09 -0.07 -0.06 0.00 0.05 -0.05 31 6 0.02 0.03 -0.01 0.05 0.03 0.03 0.00 -0.02 0.02 32 1 0.09 0.06 0.01 -0.03 0.05 -0.02 -0.10 -0.01 -0.02 33 1 -0.03 0.00 0.02 0.12 0.12 -0.02 0.08 0.08 -0.03 34 1 0.02 0.00 0.04 -0.02 0.00 -0.05 -0.05 -0.02 -0.06 35 1 -0.08 0.11 0.09 -0.16 0.21 0.03 0.01 -0.02 -0.07 36 1 -0.04 -0.06 0.04 0.02 -0.21 -0.06 0.05 -0.03 -0.06 37 1 0.00 -0.11 -0.04 -0.12 -0.04 -0.05 -0.03 0.06 0.01 38 1 -0.01 0.01 0.01 -0.15 -0.16 -0.05 0.04 0.10 0.02 39 6 0.01 0.00 0.01 -0.03 0.02 0.05 0.03 0.00 -0.05 40 1 0.03 -0.03 -0.02 0.07 -0.09 -0.02 -0.08 0.04 0.06 41 1 -0.02 -0.02 0.02 -0.09 -0.01 0.03 0.07 -0.05 0.02 42 1 0.01 0.03 -0.01 0.08 0.08 -0.01 -0.08 -0.08 0.02 43 16 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 45 6 0.10 0.05 0.02 -0.04 -0.02 -0.01 0.04 0.02 0.01 46 6 -0.09 -0.08 -0.02 0.03 0.02 0.01 -0.03 -0.02 -0.01 47 1 -0.49 0.14 -0.26 0.18 -0.05 0.10 -0.18 0.05 -0.10 48 1 0.12 0.12 0.08 -0.01 -0.05 -0.01 0.01 0.05 0.01 49 1 -0.16 -0.03 -0.05 0.06 0.04 0.04 -0.05 -0.04 -0.04 50 1 0.12 0.46 0.37 -0.04 -0.17 -0.13 0.03 0.16 0.13 51 1 0.02 -0.03 -0.02 0.09 -0.07 0.01 -0.11 0.15 0.07 52 1 -0.01 0.01 0.03 -0.03 0.11 0.16 0.07 -0.10 -0.18 53 1 0.00 -0.03 0.00 0.05 -0.13 -0.04 -0.03 0.14 -0.02 82 83 84 A A A Frequencies -- 1195.6341 1212.1534 1219.5306 Red. masses -- 1.7880 1.6335 1.4715 Frc consts -- 1.5060 1.4141 1.2894 IR Inten -- 0.4778 2.8735 7.9284 Dip. str. -- 1.5942 9.4572 25.9358 Rot. str. -- -5.5988 -3.7560 2.3873 E-M angle -- 162.7097 106.2930 86.7782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 0.01 0.00 -0.02 0.01 -0.01 2 6 0.01 0.00 -0.03 0.00 -0.02 0.00 0.04 -0.02 0.01 3 1 0.00 0.00 -0.01 0.06 0.05 -0.05 -0.12 -0.04 0.02 4 1 0.04 -0.01 0.00 -0.05 -0.03 0.02 -0.10 -0.04 0.02 5 6 -0.03 -0.05 0.07 -0.01 0.00 0.00 -0.08 -0.07 -0.05 6 6 0.00 -0.01 -0.07 -0.01 -0.01 -0.01 0.03 0.03 0.05 7 6 0.01 -0.04 0.04 0.02 0.02 0.01 -0.02 -0.01 -0.02 8 6 -0.03 -0.02 -0.02 -0.01 -0.01 -0.01 0.03 -0.01 0.01 9 6 0.01 0.03 -0.03 0.00 0.00 0.00 0.04 0.03 0.01 10 6 0.00 -0.02 -0.04 -0.01 0.00 -0.01 -0.03 -0.01 -0.03 11 8 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 12 6 -0.04 0.00 0.01 -0.04 0.02 0.01 0.01 0.01 0.00 13 1 -0.01 -0.12 -0.11 0.04 0.05 0.03 -0.06 -0.07 -0.01 14 6 -0.01 0.02 -0.03 -0.01 -0.09 0.00 0.02 0.01 0.01 15 1 -0.06 -0.01 -0.06 0.04 -0.01 0.06 0.04 0.01 -0.01 16 6 0.01 -0.01 0.00 0.01 0.04 0.00 -0.01 0.00 0.00 17 6 -0.01 0.02 0.03 0.00 0.00 0.00 -0.02 -0.02 -0.01 18 6 0.02 0.02 -0.02 0.00 0.01 0.01 0.04 0.06 0.06 19 1 0.14 -0.11 0.02 0.06 -0.05 0.00 0.42 -0.32 -0.09 20 1 -0.05 0.04 0.01 -0.05 0.04 0.00 -0.28 0.25 0.07 21 1 -0.05 0.02 0.06 0.00 0.00 0.00 -0.07 -0.09 0.01 22 1 0.18 0.02 -0.17 0.04 0.02 -0.04 0.17 0.22 -0.22 23 6 0.04 -0.01 -0.03 0.03 0.01 0.02 -0.01 0.00 0.01 24 1 -0.22 -0.29 0.08 -0.33 0.20 0.42 0.06 0.03 -0.03 25 6 -0.02 -0.03 -0.04 -0.03 0.00 0.05 0.01 0.01 0.01 26 1 -0.10 0.17 -0.15 -0.12 0.19 -0.05 0.04 -0.07 0.03 27 1 0.04 -0.04 0.03 0.15 -0.25 0.17 -0.03 0.05 -0.02 28 1 0.03 -0.10 -0.02 0.02 -0.12 -0.20 -0.01 0.02 0.01 29 1 -0.02 0.15 0.26 -0.04 -0.03 -0.12 0.01 -0.05 -0.10 30 6 0.06 0.11 0.11 0.09 0.05 -0.13 -0.03 -0.04 -0.02 31 6 -0.03 -0.03 -0.05 -0.05 -0.03 0.07 0.01 0.01 0.01 32 1 0.09 0.08 0.01 -0.18 -0.18 -0.02 -0.01 0.00 0.00 33 1 -0.13 -0.04 0.08 0.07 -0.05 -0.09 0.03 0.02 -0.01 34 1 -0.08 -0.08 0.10 0.08 0.07 -0.13 0.02 0.02 -0.02 35 1 0.13 -0.17 0.03 0.10 -0.14 -0.22 -0.05 0.07 0.01 36 1 -0.04 0.13 0.06 0.12 0.06 -0.12 0.00 -0.05 -0.01 37 1 0.15 -0.10 0.01 -0.07 0.31 0.11 -0.04 0.00 -0.01 38 1 0.16 0.39 0.15 -0.04 -0.03 0.00 0.01 -0.07 -0.03 39 6 -0.02 0.01 0.04 0.00 0.01 0.01 0.00 0.03 0.01 40 1 0.03 0.05 -0.08 0.02 0.01 -0.04 -0.14 0.22 -0.05 41 1 -0.07 -0.10 0.11 -0.02 -0.04 0.04 -0.04 -0.30 0.26 42 1 0.07 0.12 -0.05 0.01 0.00 0.01 0.00 0.05 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.05 -0.02 0.03 0.00 0.00 0.00 0.03 -0.01 0.02 48 1 0.01 -0.01 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 49 1 0.01 0.03 0.02 0.00 0.00 0.00 0.01 0.02 0.02 50 1 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 51 1 0.06 -0.14 -0.10 0.00 -0.01 -0.01 -0.03 -0.08 -0.12 52 1 -0.07 0.03 0.10 -0.01 0.00 0.01 -0.08 -0.05 0.01 53 1 -0.02 -0.05 0.08 0.00 0.00 0.01 -0.07 0.07 0.13 85 86 87 A A A Frequencies -- 1243.5909 1252.1473 1254.0669 Red. masses -- 1.2245 1.5507 1.2731 Frc consts -- 1.1157 1.4325 1.1797 IR Inten -- 4.5868 1.8011 6.8563 Dip. str. -- 14.7145 5.7383 21.8112 Rot. str. -- 14.2572 22.7306 10.6817 E-M angle -- 9.2546 52.5240 77.7318 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.02 0.00 0.00 0.01 -0.02 -0.01 2 6 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.03 -0.03 -0.01 3 1 0.06 0.04 -0.04 -0.01 0.01 -0.01 0.51 0.25 -0.17 4 1 -0.07 -0.03 0.03 -0.05 -0.03 0.01 -0.36 -0.19 0.13 5 6 0.00 0.00 0.01 -0.01 0.00 0.03 0.03 -0.02 0.01 6 6 0.01 0.01 -0.01 0.00 0.00 -0.06 -0.01 -0.01 0.00 7 6 -0.03 -0.02 0.00 -0.02 -0.06 0.00 0.02 0.01 0.01 8 6 -0.01 -0.01 0.00 0.02 0.01 0.02 -0.06 0.04 0.03 9 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 10 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 -0.02 11 8 0.00 0.00 0.00 -0.01 0.02 0.01 0.00 0.00 0.00 12 6 -0.02 0.00 0.02 0.02 0.01 -0.01 0.04 -0.02 0.00 13 1 -0.01 0.00 -0.02 -0.11 -0.21 -0.10 0.02 0.02 0.01 14 6 0.04 -0.02 -0.03 0.04 0.05 0.06 -0.02 0.04 0.01 15 1 0.03 0.03 -0.02 0.06 0.02 0.04 0.14 0.13 0.07 16 6 0.06 0.03 0.02 -0.02 -0.04 0.02 -0.01 -0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.02 0.00 19 1 0.00 0.00 0.01 -0.06 0.05 0.02 0.08 -0.07 0.03 20 1 -0.01 0.00 0.00 0.08 -0.08 -0.02 -0.17 0.13 0.01 21 1 0.01 0.01 0.00 -0.01 0.01 0.03 0.08 0.06 -0.07 22 1 0.01 -0.01 0.00 0.03 -0.03 -0.02 0.03 -0.01 0.00 23 6 -0.05 -0.03 -0.02 -0.01 0.02 0.00 -0.02 0.00 -0.02 24 1 -0.03 0.23 0.13 -0.10 -0.19 0.12 0.06 -0.16 -0.15 25 6 -0.01 0.02 0.01 0.00 0.03 0.04 -0.02 0.02 0.00 26 1 0.18 -0.20 0.29 -0.04 0.04 -0.14 -0.01 -0.01 -0.03 27 1 -0.27 0.31 -0.32 -0.03 0.12 -0.01 0.01 0.00 0.02 28 1 -0.06 -0.02 -0.36 0.00 0.09 0.22 0.00 0.11 0.21 29 1 0.07 0.14 0.49 0.00 -0.08 -0.23 0.01 -0.01 -0.01 30 6 0.03 -0.05 -0.02 -0.02 -0.11 -0.10 0.06 -0.04 0.00 31 6 -0.01 0.01 0.01 0.01 0.03 0.03 -0.02 0.01 -0.01 32 1 -0.02 -0.07 0.01 -0.07 -0.09 0.00 0.01 -0.07 0.01 33 1 0.01 -0.05 -0.03 0.09 -0.01 -0.08 -0.03 -0.07 -0.02 34 1 0.07 0.05 -0.02 0.11 0.09 -0.09 0.07 0.04 0.01 35 1 0.00 0.00 0.00 -0.07 0.10 -0.02 0.02 -0.03 0.02 36 1 -0.01 0.05 0.01 0.01 -0.02 -0.01 -0.02 0.09 0.03 37 1 0.00 0.05 0.02 -0.09 0.07 0.00 0.04 0.04 0.02 38 1 0.11 0.12 0.03 0.41 0.58 0.17 -0.11 -0.12 -0.03 39 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.00 40 1 0.05 0.03 -0.07 0.05 -0.05 0.00 0.20 0.02 -0.22 41 1 -0.01 0.01 -0.01 -0.01 0.04 -0.03 -0.04 0.05 -0.06 42 1 0.01 -0.02 0.02 0.02 0.03 -0.02 0.02 -0.16 0.16 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 47 1 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.03 48 1 0.01 0.00 0.00 0.00 0.00 0.00 0.06 -0.02 0.03 49 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.04 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.05 0.04 51 1 0.01 -0.01 -0.01 0.01 -0.02 -0.02 0.03 -0.01 0.01 52 1 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.03 0.03 0.05 53 1 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.04 0.02 88 89 90 A A A Frequencies -- 1269.6126 1279.6518 1282.6751 Red. masses -- 1.3684 1.4111 1.5210 Frc consts -- 1.2996 1.3614 1.4744 IR Inten -- 8.1996 2.3401 3.6828 Dip. str. -- 25.7648 7.2955 11.4544 Rot. str. -- -2.6619 15.9770 -4.9949 E-M angle -- 94.4965 58.4344 100.4296 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 0.01 0.01 -0.03 0.01 0.02 2 6 0.03 -0.05 0.01 0.02 0.00 -0.02 0.02 0.02 0.00 3 1 0.07 0.04 -0.02 -0.04 0.01 -0.01 -0.19 -0.06 0.05 4 1 -0.27 -0.16 0.09 0.03 -0.01 0.00 0.27 0.11 -0.08 5 6 -0.05 0.07 -0.03 -0.01 0.01 0.00 0.00 -0.01 -0.01 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 0.01 7 6 0.00 0.01 0.00 0.02 0.02 0.01 0.03 0.02 0.02 8 6 -0.02 0.00 0.02 0.01 0.00 0.00 0.04 -0.01 -0.01 9 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.05 -0.03 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 11 8 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 0.00 0.00 -0.03 0.01 0.00 -0.05 0.02 0.00 13 1 0.00 0.01 0.02 0.02 0.02 0.00 0.02 0.01 0.00 14 6 -0.01 0.01 0.00 0.00 0.03 -0.03 0.00 0.03 -0.05 15 1 0.05 0.04 0.01 0.09 0.03 0.02 0.09 0.01 0.01 16 6 0.00 0.00 0.00 -0.01 -0.01 0.03 -0.01 -0.02 0.05 17 6 -0.04 0.04 0.01 0.00 0.01 0.00 -0.01 -0.02 -0.02 18 6 0.03 -0.05 -0.02 0.01 -0.01 0.00 0.00 0.01 0.01 19 1 -0.12 0.09 0.02 0.01 -0.01 0.02 -0.01 0.02 -0.06 20 1 0.36 -0.29 -0.03 0.03 -0.03 -0.01 0.00 0.01 0.01 21 1 -0.30 -0.12 0.31 -0.05 -0.02 0.05 0.05 -0.02 -0.08 22 1 0.10 0.02 -0.16 0.04 0.01 -0.05 -0.08 0.01 0.08 23 6 0.00 0.00 0.00 0.00 -0.01 -0.05 0.01 -0.02 -0.07 24 1 0.03 -0.02 -0.05 -0.08 -0.09 0.01 -0.15 -0.09 0.06 25 6 -0.01 0.00 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 26 1 0.01 -0.02 0.01 -0.02 0.04 -0.07 -0.05 0.09 -0.13 27 1 0.00 0.00 0.00 -0.04 0.09 -0.01 -0.06 0.14 -0.02 28 1 0.00 0.02 0.03 0.02 0.08 0.23 0.03 0.10 0.36 29 1 0.00 -0.01 0.00 0.00 0.06 0.11 0.01 0.09 0.19 30 6 0.02 -0.01 0.00 0.06 -0.06 0.00 0.08 -0.09 -0.01 31 6 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 32 1 0.00 -0.02 0.00 0.02 -0.07 0.02 0.02 -0.09 0.03 33 1 -0.01 -0.02 0.00 -0.02 -0.07 -0.03 -0.02 -0.10 -0.04 34 1 0.02 0.01 0.00 0.08 0.05 0.00 0.12 0.07 0.00 35 1 0.01 -0.01 0.01 0.01 -0.01 0.03 0.01 -0.01 0.04 36 1 0.00 0.03 0.01 -0.02 0.08 0.03 -0.03 0.10 0.04 37 1 0.02 0.02 0.01 0.03 0.05 0.02 0.03 0.07 0.03 38 1 -0.08 -0.12 -0.04 -0.14 -0.16 -0.04 -0.19 -0.20 -0.04 39 6 -0.05 0.04 0.03 0.00 0.00 0.02 -0.01 -0.01 -0.01 40 1 0.06 0.13 -0.17 -0.13 0.00 0.09 -0.09 -0.14 0.21 41 1 0.00 -0.11 0.14 -0.02 0.00 0.01 0.04 -0.08 0.07 42 1 0.05 0.36 -0.28 0.01 0.05 -0.04 -0.04 0.04 -0.07 43 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 0.01 -0.01 0.09 -0.04 0.03 -0.05 0.02 -0.02 46 6 0.00 -0.02 -0.01 0.00 0.08 0.05 0.00 -0.05 -0.03 47 1 0.10 -0.03 0.06 -0.41 0.09 -0.24 0.26 -0.06 0.16 48 1 0.06 -0.03 0.03 -0.32 0.12 -0.14 0.18 -0.07 0.08 49 1 0.01 0.06 0.04 -0.05 -0.29 -0.21 0.03 0.18 0.13 50 1 0.02 0.05 0.06 -0.12 -0.34 -0.30 0.07 0.21 0.19 51 1 -0.07 0.07 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 52 1 0.03 -0.05 -0.06 0.00 0.00 0.01 -0.01 0.00 0.00 53 1 -0.01 0.07 -0.03 0.00 0.01 0.00 0.00 0.01 0.01 91 92 93 A A A Frequencies -- 1310.6347 1312.7829 1319.1699 Red. masses -- 1.2143 1.4532 1.3581 Frc consts -- 1.2290 1.4755 1.3925 IR Inten -- 6.0397 3.2106 1.5139 Dip. str. -- 18.3841 9.7565 4.5782 Rot. str. -- 31.9951 -9.3830 0.1320 E-M angle -- 24.9986 119.9766 88.5117 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.03 0.00 -0.01 2 6 0.03 0.00 -0.06 0.00 0.00 0.01 0.00 0.00 -0.02 3 1 0.32 0.19 -0.15 0.02 0.00 0.03 0.05 0.00 0.01 4 1 -0.04 -0.06 0.05 0.01 -0.01 -0.02 -0.18 -0.10 0.07 5 6 0.00 -0.01 0.02 -0.01 0.00 0.00 0.01 -0.01 0.00 6 6 0.00 0.00 -0.01 0.02 0.02 0.01 0.01 0.00 0.01 7 6 -0.01 -0.01 -0.01 -0.03 -0.02 -0.03 -0.01 0.00 -0.01 8 6 -0.03 0.02 0.00 0.01 0.02 0.02 -0.01 0.00 0.00 9 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.01 -0.01 0.00 0.03 -0.04 0.01 0.02 0.01 0.01 13 1 -0.01 -0.01 0.00 0.02 0.07 0.02 0.02 0.03 0.00 14 6 0.00 -0.01 0.02 -0.03 -0.09 0.01 -0.04 -0.03 -0.03 15 1 0.05 0.05 0.03 0.08 0.06 0.02 -0.20 -0.07 -0.08 16 6 -0.01 0.02 -0.02 0.00 0.04 0.03 0.07 -0.10 0.08 17 6 -0.03 -0.03 -0.06 0.00 0.01 0.01 0.00 -0.01 -0.01 18 6 0.01 0.01 0.03 0.00 0.00 0.00 0.00 0.01 0.00 19 1 0.00 0.03 -0.15 0.01 -0.01 0.02 0.00 0.00 -0.03 20 1 0.06 -0.04 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 21 1 0.18 -0.03 -0.25 -0.03 0.00 0.04 0.03 0.00 -0.04 22 1 -0.22 0.01 0.24 0.03 0.00 -0.03 -0.05 -0.01 0.06 23 6 0.00 -0.01 0.00 0.00 -0.04 -0.11 0.00 0.04 0.03 24 1 0.07 0.03 -0.04 0.19 0.48 0.00 0.10 0.37 -0.04 25 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 -0.01 26 1 0.05 -0.07 0.08 -0.10 0.18 -0.03 -0.30 0.47 -0.34 27 1 0.05 -0.09 0.05 0.08 -0.09 0.13 -0.21 0.32 -0.23 28 1 0.00 0.00 -0.03 0.04 0.22 0.55 -0.01 -0.03 -0.09 29 1 0.00 0.01 0.04 0.03 0.15 0.36 -0.04 -0.05 -0.22 30 6 -0.01 0.02 0.00 -0.05 0.05 -0.02 0.01 0.00 0.02 31 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 -0.01 32 1 -0.01 0.01 0.00 -0.03 0.04 -0.02 0.03 0.01 0.00 33 1 0.00 0.01 0.01 0.02 0.05 0.02 -0.03 -0.01 0.01 34 1 -0.02 -0.01 0.00 -0.07 -0.04 -0.02 0.00 -0.01 0.03 35 1 0.00 -0.01 -0.01 -0.01 0.01 -0.05 0.00 0.00 0.02 36 1 0.01 -0.02 -0.01 0.03 -0.07 -0.04 -0.02 0.03 0.03 37 1 0.00 -0.01 0.00 -0.04 -0.01 -0.01 0.01 -0.01 0.00 38 1 0.08 0.09 0.02 0.18 0.15 0.02 0.02 -0.01 -0.01 39 6 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.16 -0.28 0.33 0.03 0.07 -0.07 -0.05 -0.03 0.05 41 1 0.06 -0.28 0.27 -0.01 0.03 -0.03 0.01 -0.04 0.04 42 1 -0.07 0.24 -0.27 0.01 -0.02 0.02 -0.01 0.03 -0.03 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 47 1 -0.02 0.02 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 48 1 -0.10 0.02 -0.05 0.02 0.00 0.01 -0.03 0.00 -0.02 49 1 0.02 0.05 0.03 -0.01 -0.03 -0.02 0.01 0.02 0.01 50 1 -0.04 -0.03 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.00 51 1 0.03 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.01 52 1 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.01 0.01 -0.01 53 1 0.00 -0.03 0.02 0.00 0.00 0.01 0.01 -0.02 -0.01 94 95 96 A A A Frequencies -- 1322.4061 1338.7493 1344.4633 Red. masses -- 1.2087 1.3109 1.3214 Frc consts -- 1.2453 1.3842 1.4073 IR Inten -- 23.9430 0.9207 8.6157 Dip. str. -- 72.2305 2.7437 25.5653 Rot. str. -- 21.5965 -7.0406 -14.4064 E-M angle -- 71.0760 126.3141 114.2808 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.11 -0.04 0.03 0.00 0.01 0.03 2 6 0.00 0.00 0.00 0.01 -0.03 0.05 0.06 0.02 -0.04 3 1 -0.03 -0.02 0.02 0.27 0.19 -0.17 0.15 0.11 -0.08 4 1 -0.01 -0.01 0.00 0.57 0.37 -0.23 0.06 -0.02 0.02 5 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.05 -0.01 -0.02 6 6 0.00 0.00 0.00 0.01 0.00 0.01 0.02 0.01 0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.01 -0.02 8 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 0.01 10 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.03 0.01 -0.01 13 1 0.01 0.01 0.00 0.01 0.02 0.00 -0.04 -0.03 0.01 14 6 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 -0.02 0.04 15 1 0.00 0.00 0.00 0.23 0.06 0.11 0.04 0.01 0.02 16 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 0.01 -0.01 17 6 0.01 0.00 0.01 -0.02 0.01 -0.01 0.02 0.02 0.04 18 6 0.00 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.01 -0.01 19 1 -0.01 0.00 0.03 0.03 -0.03 0.00 -0.02 0.00 0.10 20 1 -0.03 0.02 0.00 0.07 -0.05 -0.01 0.01 -0.01 0.01 21 1 -0.03 0.01 0.04 0.02 -0.02 -0.02 -0.18 -0.03 0.20 22 1 0.03 0.00 -0.04 0.02 0.02 -0.04 0.21 0.02 -0.24 23 6 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 0.00 0.01 24 1 -0.01 0.00 0.01 0.13 0.09 -0.11 0.28 0.11 -0.22 25 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.00 26 1 0.00 0.00 0.00 -0.07 0.09 -0.05 0.00 0.00 0.03 27 1 0.01 -0.01 0.01 -0.03 0.05 -0.05 0.05 -0.09 0.04 28 1 0.00 0.01 0.03 -0.01 -0.03 -0.14 0.00 -0.05 -0.12 29 1 -0.01 0.01 0.02 -0.03 -0.02 -0.10 -0.01 -0.01 -0.02 30 6 0.00 0.00 0.00 0.03 -0.01 0.01 0.06 -0.02 0.01 31 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.00 32 1 0.00 0.00 0.00 0.03 -0.01 0.01 0.05 -0.03 0.03 33 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.03 -0.03 34 1 0.00 0.00 0.00 0.02 0.01 0.02 0.05 0.02 0.02 35 1 0.00 0.00 0.00 0.02 -0.02 0.02 0.02 -0.03 0.02 36 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.05 -0.01 37 1 0.00 0.00 0.00 0.03 0.00 0.01 0.05 0.02 0.02 38 1 0.00 0.00 0.00 0.05 0.03 0.00 0.09 0.08 0.01 39 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.04 -0.03 40 1 -0.01 0.04 -0.02 0.25 0.09 -0.23 -0.38 -0.19 0.44 41 1 -0.01 0.07 -0.07 0.01 -0.05 0.04 -0.04 0.21 -0.19 42 1 0.01 -0.02 0.03 0.02 0.05 -0.02 0.02 -0.17 0.16 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.02 0.08 0.01 0.00 0.01 -0.01 0.00 -0.01 46 6 0.00 -0.03 -0.09 0.00 0.00 0.00 0.00 -0.01 0.00 47 1 0.02 0.15 -0.06 -0.03 0.01 -0.02 0.05 -0.02 0.03 48 1 -0.58 0.07 -0.31 -0.04 0.01 -0.02 0.05 -0.01 0.03 49 1 0.22 0.50 0.41 0.01 0.01 0.01 0.01 0.01 0.01 50 1 -0.13 0.03 0.09 -0.01 -0.01 -0.01 0.03 0.04 0.02 51 1 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.06 0.00 -0.05 52 1 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.03 -0.03 0.00 53 1 0.00 0.01 0.00 -0.02 0.02 0.02 0.00 0.04 0.00 97 98 99 A A A Frequencies -- 1350.1204 1368.2410 1381.0123 Red. masses -- 1.5804 1.3050 1.3616 Frc consts -- 1.6973 1.4394 1.5301 IR Inten -- 2.5945 2.4204 0.1989 Dip. str. -- 7.6663 7.0573 0.5746 Rot. str. -- -7.8373 -3.9074 4.3736 E-M angle -- 123.2888 122.4564 40.4984 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 2 6 -0.04 0.00 0.02 0.00 0.00 0.00 -0.03 0.03 0.00 3 1 -0.38 -0.20 0.14 -0.03 -0.03 0.02 -0.01 -0.01 0.00 4 1 -0.09 -0.05 0.03 -0.04 -0.02 0.01 -0.03 0.00 0.01 5 6 0.04 0.00 0.02 0.03 -0.02 0.00 -0.02 -0.01 -0.03 6 6 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 7 6 -0.02 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 9 6 -0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.02 0.03 10 6 0.00 0.00 0.01 0.01 0.05 -0.04 0.02 -0.08 0.03 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.07 0.04 -0.01 0.00 0.01 0.01 -0.01 0.02 0.01 13 1 0.00 0.03 0.03 0.00 0.00 0.00 -0.03 -0.05 -0.01 14 6 -0.07 -0.01 0.08 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.04 -0.02 0.02 -0.06 -0.02 -0.03 -0.17 -0.07 -0.07 16 6 -0.01 0.02 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 17 6 0.00 -0.02 -0.02 -0.06 0.06 0.00 -0.09 0.09 0.00 18 6 0.00 0.01 0.00 -0.08 -0.03 0.08 0.04 -0.01 0.01 19 1 0.00 0.02 -0.06 0.04 -0.04 0.01 0.45 -0.38 0.01 20 1 -0.05 0.04 0.01 0.43 -0.35 -0.05 0.13 -0.10 -0.03 21 1 0.08 0.02 -0.10 0.37 0.05 -0.38 0.07 -0.06 -0.09 22 1 -0.15 -0.03 0.18 0.28 0.02 -0.30 -0.12 0.06 0.10 23 6 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 24 1 0.43 0.12 -0.38 0.01 0.00 -0.01 0.03 0.02 -0.02 25 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 26 1 0.00 -0.02 0.06 0.00 0.00 0.00 0.01 -0.02 0.01 27 1 0.11 -0.17 0.11 0.01 -0.01 0.01 0.01 -0.03 0.02 28 1 0.01 -0.04 -0.06 0.00 0.00 0.02 0.01 -0.01 0.02 29 1 -0.02 0.00 -0.02 0.00 0.00 0.01 0.01 0.00 0.01 30 6 0.12 -0.05 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 31 6 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.10 -0.07 0.06 0.01 0.00 0.00 0.02 0.00 0.01 33 1 0.01 -0.05 -0.08 0.00 0.00 0.00 0.01 0.01 -0.01 34 1 0.11 0.05 0.03 0.01 0.00 0.00 0.02 0.01 0.00 35 1 0.04 -0.05 0.03 -0.01 0.01 0.00 -0.02 0.01 0.00 36 1 0.00 0.08 -0.01 0.00 0.01 0.01 0.00 0.03 0.02 37 1 0.08 0.04 0.05 0.00 0.01 0.00 -0.01 0.02 0.00 38 1 0.15 0.17 0.02 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 39 6 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 40 1 0.12 0.16 -0.22 -0.12 0.14 -0.03 0.37 -0.39 0.05 41 1 0.02 -0.11 0.10 0.07 -0.15 0.12 -0.09 0.30 -0.27 42 1 -0.02 0.08 -0.08 0.09 -0.21 0.23 0.06 0.08 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.02 0.02 0.02 0.00 0.00 0.00 50 1 -0.01 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 51 1 0.04 0.00 0.04 0.02 -0.09 -0.04 -0.02 -0.05 -0.04 52 1 0.02 0.03 0.01 0.03 0.00 -0.06 -0.02 -0.07 -0.13 53 1 0.01 -0.03 0.00 0.05 -0.04 -0.05 0.06 -0.05 -0.04 100 101 102 A A A Frequencies -- 1385.2290 1394.8416 1405.4135 Red. masses -- 1.4278 1.3158 1.2892 Frc consts -- 1.6142 1.5084 1.5003 IR Inten -- 2.5174 0.1224 0.7988 Dip. str. -- 7.2500 0.3500 2.2673 Rot. str. -- -3.0821 0.0363 -12.1796 E-M angle -- 133.3116 89.1551 131.6451 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.02 0.03 0.00 -0.04 -0.03 0.00 2 6 0.01 -0.02 0.00 0.02 -0.01 -0.01 0.04 -0.04 0.00 3 1 0.01 0.01 -0.01 -0.17 -0.07 0.08 0.23 0.11 -0.08 4 1 -0.01 -0.01 0.00 -0.01 -0.09 0.04 0.03 0.05 -0.04 5 6 0.02 -0.02 0.00 0.02 0.01 0.03 0.03 0.03 0.05 6 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 8 6 0.00 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.00 9 6 -0.01 0.02 0.01 0.01 -0.03 -0.04 0.00 -0.03 -0.03 10 6 0.00 -0.09 0.10 0.01 -0.03 0.02 0.01 -0.02 0.01 11 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.01 -0.07 -0.05 0.00 0.06 0.05 13 1 0.01 0.01 0.00 0.08 0.11 0.01 0.05 0.07 0.02 14 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 15 1 0.01 0.01 0.00 0.49 0.21 0.21 -0.40 -0.19 -0.16 16 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 17 6 0.07 0.00 -0.04 -0.06 0.05 0.00 -0.03 0.02 0.00 18 6 -0.08 0.00 0.07 0.02 -0.01 -0.01 0.03 0.00 -0.02 19 1 -0.12 0.07 0.05 0.24 -0.20 -0.01 0.15 -0.11 -0.02 20 1 -0.18 0.12 -0.13 0.09 -0.07 -0.02 0.02 -0.02 0.00 21 1 0.27 0.12 -0.22 0.08 -0.01 -0.09 0.01 0.00 -0.01 22 1 0.25 0.07 -0.30 -0.14 0.00 0.14 -0.18 -0.01 0.18 23 6 0.00 0.00 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 24 1 0.01 0.00 -0.01 -0.05 -0.02 0.03 -0.01 -0.03 0.00 25 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 26 1 0.00 0.01 0.00 -0.04 0.04 -0.01 0.03 -0.03 0.01 27 1 0.00 0.00 0.00 -0.02 0.06 -0.03 0.02 -0.05 0.02 28 1 0.00 0.00 0.00 -0.01 0.02 -0.07 0.01 -0.03 0.05 29 1 0.00 0.00 0.00 -0.04 0.01 -0.03 0.05 -0.02 0.02 30 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 -0.01 31 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.02 -0.02 0.00 32 1 0.00 0.00 0.00 -0.08 -0.04 -0.04 0.09 0.06 0.05 33 1 0.00 0.00 0.00 -0.05 -0.06 0.05 0.07 0.09 -0.06 34 1 0.00 0.00 0.00 -0.10 -0.03 0.00 0.12 0.03 -0.01 35 1 0.00 0.00 0.00 0.08 -0.06 0.01 -0.09 0.07 0.00 36 1 0.00 0.00 0.00 0.00 -0.11 -0.08 -0.02 0.10 0.10 37 1 0.00 0.00 0.00 0.07 -0.08 0.01 -0.08 0.09 -0.02 38 1 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 0.03 0.01 39 6 -0.02 0.02 -0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 40 1 -0.13 0.14 -0.02 -0.30 0.21 0.04 -0.40 0.44 -0.08 41 1 -0.04 0.31 -0.28 -0.05 0.18 -0.14 -0.05 0.11 -0.08 42 1 -0.08 0.44 -0.40 0.02 -0.01 0.01 0.00 -0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 46 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 -0.02 0.01 0.03 0.00 0.01 0.02 -0.01 0.01 48 1 0.03 0.00 0.02 0.02 0.00 0.02 0.02 0.00 0.01 49 1 -0.03 -0.01 -0.03 0.00 0.01 0.01 0.00 0.01 0.00 50 1 -0.02 -0.01 0.02 0.01 0.02 0.01 0.01 0.02 0.01 51 1 0.02 -0.08 -0.05 0.03 0.15 0.12 0.06 0.06 0.10 52 1 0.00 0.00 -0.03 0.00 0.09 0.20 0.10 0.12 0.12 53 1 0.04 -0.04 -0.02 -0.13 0.07 0.11 -0.10 0.10 0.05 103 104 105 A A A Frequencies -- 1419.1315 1421.7683 1432.3064 Red. masses -- 1.2212 1.2562 1.2257 Frc consts -- 1.4491 1.4961 1.4815 IR Inten -- 9.1009 4.5696 33.0346 Dip. str. -- 25.5842 12.8221 92.0112 Rot. str. -- 7.7745 -2.3112 7.8081 E-M angle -- 81.9522 97.3680 83.9704 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 2 6 0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 0.02 0.00 3 1 0.01 0.01 -0.01 -0.09 -0.04 0.04 -0.02 -0.01 -0.03 4 1 0.00 0.01 0.00 -0.01 -0.03 0.02 -0.04 0.03 0.01 5 6 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 -0.02 -0.03 6 6 0.03 0.04 0.02 0.01 0.01 0.00 0.01 0.03 0.02 7 6 -0.05 -0.09 -0.02 -0.01 -0.01 0.00 -0.02 -0.03 -0.01 8 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 9 6 -0.01 0.03 0.03 0.01 0.00 -0.01 0.04 -0.06 -0.07 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.01 -0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 12 6 0.00 0.01 0.00 0.01 -0.04 -0.02 -0.01 0.02 0.01 13 1 0.51 0.71 0.09 0.08 0.10 0.00 0.16 0.22 0.01 14 6 -0.02 0.05 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 15 1 -0.01 0.00 -0.01 0.23 0.10 0.10 -0.17 -0.09 -0.06 16 6 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 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 -0.02 0.00 0.03 19 1 0.01 0.01 -0.01 -0.01 0.01 0.00 -0.05 0.04 0.01 20 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.02 21 1 -0.04 -0.01 0.04 0.01 0.00 -0.01 0.04 -0.02 -0.07 22 1 -0.03 0.00 0.03 0.03 0.00 -0.03 0.15 -0.01 -0.14 23 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 24 1 -0.12 -0.14 0.02 -0.05 -0.01 0.04 -0.02 -0.04 -0.01 25 6 0.01 0.01 0.00 -0.08 -0.07 0.01 0.01 0.01 0.00 26 1 -0.04 0.02 0.04 0.00 0.01 -0.02 -0.01 0.00 0.02 27 1 0.03 0.01 0.02 -0.03 -0.01 -0.03 0.02 -0.01 0.02 28 1 0.01 0.03 -0.01 -0.01 -0.03 0.00 0.01 0.01 0.01 29 1 -0.04 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 0.00 30 6 0.00 -0.01 -0.01 -0.01 0.04 0.01 0.01 -0.01 0.00 31 6 0.00 0.00 0.00 0.03 -0.06 -0.03 0.00 0.00 0.00 32 1 -0.05 -0.04 -0.02 0.33 0.27 0.17 -0.06 -0.05 -0.03 33 1 -0.03 -0.05 0.02 0.27 0.35 -0.19 -0.05 -0.06 0.03 34 1 -0.04 -0.01 -0.01 0.39 0.10 -0.05 -0.06 -0.01 0.00 35 1 0.00 0.01 -0.01 -0.18 0.12 0.12 -0.01 0.01 0.00 36 1 0.00 0.01 0.01 -0.08 0.17 0.21 -0.01 0.01 0.02 37 1 -0.01 -0.01 -0.01 -0.13 0.28 -0.02 -0.02 0.02 -0.01 38 1 0.11 0.05 0.02 0.02 -0.01 0.00 0.06 0.01 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 40 1 -0.03 0.01 0.01 0.06 -0.09 0.03 0.23 -0.25 0.03 41 1 -0.01 0.00 0.01 0.01 -0.01 0.01 0.03 -0.03 0.01 42 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.04 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 48 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 51 1 0.01 -0.16 -0.10 -0.02 0.05 0.01 -0.07 0.37 0.18 52 1 0.00 -0.09 -0.20 -0.04 0.00 0.05 -0.05 0.16 0.46 53 1 0.14 -0.13 -0.11 -0.02 0.01 0.03 -0.31 0.30 0.23 106 107 108 A A A Frequencies -- 1440.6046 1478.1682 1485.6788 Red. masses -- 1.1970 1.0792 1.0846 Frc consts -- 1.4637 1.3893 1.4105 IR Inten -- 5.7084 8.5606 2.4817 Dip. str. -- 15.8080 23.1041 6.6640 Rot. str. -- 6.6157 -10.1445 -4.4888 E-M angle -- 64.8466 109.4952 106.4146 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.02 0.02 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.03 -0.01 0.01 -0.02 0.00 -0.03 -0.15 0.01 -0.30 4 1 0.02 -0.01 0.00 -0.01 0.03 0.00 -0.16 0.30 0.02 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 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 13 1 -0.05 -0.06 -0.01 0.00 0.00 0.01 -0.02 0.01 0.16 14 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.09 0.03 0.04 0.01 0.00 0.00 0.04 0.02 0.02 16 6 0.00 0.00 -0.01 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 0.00 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 -0.01 0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.01 22 1 -0.02 0.00 0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 23 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.05 -0.01 24 1 0.05 0.02 -0.04 0.00 0.00 0.00 0.00 0.02 0.01 25 6 0.06 0.04 -0.01 0.00 0.00 0.00 0.01 0.00 -0.02 26 1 -0.02 0.01 0.03 0.00 0.00 0.00 -0.09 0.05 0.14 27 1 0.03 0.00 0.02 0.00 0.00 0.00 0.08 0.13 0.07 28 1 0.01 0.04 -0.04 0.00 -0.02 0.01 -0.06 -0.45 0.18 29 1 -0.05 0.02 -0.01 0.02 -0.01 0.00 0.46 -0.16 0.05 30 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.05 -0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.25 -0.16 -0.13 0.00 0.00 0.00 -0.11 -0.10 -0.06 33 1 -0.20 -0.22 0.16 0.00 0.00 0.01 -0.08 0.18 0.14 34 1 -0.25 -0.07 0.03 0.00 0.00 0.00 0.10 -0.02 0.19 35 1 -0.27 0.19 0.14 0.00 0.00 0.00 -0.04 0.03 -0.06 36 1 -0.14 0.31 0.39 0.00 0.00 0.00 0.04 0.07 -0.02 37 1 -0.26 0.44 -0.06 0.00 0.00 0.00 0.01 -0.03 0.00 38 1 0.01 0.02 0.00 -0.01 0.01 0.00 -0.11 0.09 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.02 0.00 -0.02 0.01 0.01 -0.02 0.00 0.01 41 1 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 42 1 0.00 0.00 0.00 0.02 -0.02 0.04 -0.01 -0.01 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.02 0.04 0.01 0.00 0.01 0.00 46 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.01 0.00 0.00 47 1 0.00 0.00 0.00 -0.20 -0.32 0.19 -0.02 -0.04 0.02 48 1 0.00 0.00 0.00 0.03 -0.33 -0.27 0.00 -0.04 -0.04 49 1 0.00 0.00 0.00 -0.43 0.28 -0.25 0.07 -0.04 0.04 50 1 0.00 0.00 0.00 -0.44 -0.13 0.29 0.07 0.02 -0.05 51 1 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.02 0.00 -0.02 52 1 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 53 1 0.02 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.02 109 110 111 A A A Frequencies -- 1490.2271 1492.6861 1496.2870 Red. masses -- 1.1006 1.0915 1.0842 Frc consts -- 1.4401 1.4329 1.4301 IR Inten -- 0.4584 5.2141 8.0485 Dip. str. -- 1.2272 13.9354 21.4589 Rot. str. -- 1.2704 -10.8961 6.3518 E-M angle -- 54.6285 123.3167 58.1213 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.03 -0.02 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.01 0.00 0.03 0.17 -0.02 0.37 0.00 0.00 -0.01 4 1 0.02 -0.03 0.00 0.20 -0.36 -0.02 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 7 6 0.00 0.00 0.00 0.03 -0.03 -0.05 0.00 0.00 0.01 8 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 10 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.01 0.00 11 8 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 1 -0.01 0.00 0.06 -0.10 0.00 0.54 0.02 0.00 -0.07 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 0.01 0.00 16 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 19 1 -0.01 -0.02 0.02 -0.02 -0.02 0.03 0.01 -0.02 0.00 20 1 0.01 0.01 0.02 0.02 0.02 0.03 -0.02 0.02 0.01 21 1 -0.01 -0.02 -0.01 -0.01 -0.02 -0.02 -0.17 -0.28 -0.16 22 1 0.01 -0.02 0.01 0.02 -0.02 0.00 0.16 -0.28 0.14 23 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 25 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.02 0.01 0.04 -0.05 0.03 0.09 0.00 0.00 0.00 27 1 0.02 0.04 0.02 0.05 0.09 0.04 0.00 0.00 0.00 28 1 -0.01 -0.09 0.03 -0.01 -0.06 -0.01 0.00 -0.01 0.00 29 1 0.08 -0.03 0.01 0.05 -0.02 0.00 0.01 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 32 1 -0.02 -0.03 -0.01 0.03 -0.09 0.01 -0.03 0.01 -0.02 33 1 -0.02 0.05 0.03 0.02 0.05 -0.01 -0.02 0.03 0.03 34 1 0.03 -0.01 0.06 0.00 -0.02 0.10 0.03 0.00 0.01 35 1 -0.01 0.01 -0.02 0.03 -0.02 -0.06 -0.03 0.02 -0.01 36 1 0.01 0.02 0.00 -0.03 0.00 0.05 0.03 0.03 -0.03 37 1 0.00 -0.01 0.00 -0.08 -0.04 -0.04 0.03 0.00 0.01 38 1 -0.04 0.03 0.00 -0.39 0.30 0.04 0.05 -0.04 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 40 1 0.01 0.00 0.00 0.03 -0.02 -0.01 -0.03 0.02 0.01 41 1 0.04 -0.02 -0.01 0.05 -0.02 -0.02 0.52 -0.15 -0.27 42 1 0.03 0.01 0.04 0.04 0.04 0.02 0.37 0.35 0.26 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.02 -0.06 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 46 6 0.05 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 47 1 0.26 0.39 -0.25 -0.04 -0.05 0.03 -0.01 -0.02 0.01 48 1 -0.02 0.43 0.36 0.00 -0.06 -0.05 0.00 -0.02 -0.02 49 1 -0.33 0.20 -0.19 0.04 -0.03 0.02 0.04 -0.03 0.02 50 1 -0.31 -0.11 0.22 0.03 0.01 -0.03 0.04 0.01 -0.03 51 1 0.00 0.00 0.00 0.01 0.03 0.03 0.01 -0.07 -0.03 52 1 0.00 0.00 0.00 -0.03 -0.02 0.00 0.09 0.05 -0.01 53 1 0.00 0.00 0.00 -0.01 -0.03 0.04 0.00 0.07 -0.05 112 113 114 A A A Frequencies -- 1497.3708 1501.8649 1502.6526 Red. masses -- 1.0650 1.0597 1.0600 Frc consts -- 1.4068 1.4083 1.4102 IR Inten -- 1.0428 4.3862 12.5029 Dip. str. -- 2.7782 11.6510 33.1939 Rot. str. -- -1.2286 -5.8579 3.3805 E-M angle -- 101.6323 129.8501 75.5555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 0.14 -0.02 0.32 -0.04 0.01 -0.10 0.07 -0.01 0.14 4 1 0.17 -0.30 -0.02 -0.05 0.10 0.00 0.08 -0.13 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 6 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 7 6 -0.01 0.01 0.02 0.01 -0.02 -0.02 -0.01 0.01 0.02 8 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 0.03 -0.04 10 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 1 0.06 0.02 -0.23 -0.04 0.01 0.26 0.06 0.01 -0.25 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.01 -0.01 0.02 -0.03 -0.02 -0.01 -0.04 -0.03 0.00 16 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 -0.01 17 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 18 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 19 1 0.02 0.02 -0.03 -0.04 -0.04 0.07 -0.04 -0.02 0.05 20 1 -0.02 -0.02 -0.03 0.04 0.04 0.07 0.03 0.02 0.04 21 1 0.02 0.02 0.00 0.01 0.03 0.02 0.00 0.02 0.03 22 1 -0.01 0.02 0.00 -0.01 0.02 -0.02 0.00 0.03 -0.04 23 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 24 1 0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 25 6 0.01 -0.02 -0.02 0.02 -0.03 0.02 0.00 0.00 0.00 26 1 0.01 -0.01 -0.01 0.10 -0.04 -0.16 -0.03 0.01 0.06 27 1 -0.01 -0.01 -0.01 -0.11 -0.15 -0.09 0.04 0.04 0.03 28 1 -0.01 -0.10 0.01 0.00 0.04 0.00 -0.02 -0.19 0.06 29 1 0.08 -0.03 0.00 -0.03 0.01 -0.01 0.18 -0.07 0.02 30 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 31 6 -0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.01 0.01 0.00 32 1 -0.24 0.05 -0.13 -0.22 0.39 -0.10 0.01 -0.06 0.00 33 1 -0.18 0.24 0.28 -0.17 -0.09 0.17 0.01 0.01 -0.01 34 1 0.24 0.03 0.14 0.15 0.10 -0.33 -0.02 -0.01 0.04 35 1 -0.20 0.15 -0.04 -0.09 0.05 0.24 0.09 -0.07 0.04 36 1 0.21 0.20 -0.19 0.09 -0.01 -0.15 -0.09 -0.10 0.08 37 1 0.23 -0.03 0.09 0.27 0.14 0.12 -0.09 0.04 -0.03 38 1 0.18 -0.13 -0.02 -0.17 0.15 0.02 0.18 -0.14 -0.02 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.03 -0.01 -0.01 -0.02 0.01 0.01 -0.01 0.00 0.01 41 1 -0.07 0.02 0.04 0.04 -0.02 -0.02 0.07 -0.03 -0.03 42 1 -0.05 -0.05 -0.04 0.03 0.03 0.02 0.05 0.05 0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.02 -0.03 0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 48 1 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 49 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 50 1 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 51 1 -0.06 -0.02 -0.06 0.09 0.08 0.13 0.24 0.17 0.32 52 1 0.02 0.04 0.06 -0.08 -0.08 -0.08 -0.18 -0.20 -0.22 53 1 0.01 0.09 -0.08 -0.03 -0.17 0.16 -0.08 -0.42 0.41 115 116 117 A A A Frequencies -- 1507.1674 1508.8241 1515.1528 Red. masses -- 1.0775 1.0643 1.0769 Frc consts -- 1.4421 1.4276 1.4566 IR Inten -- 11.4129 2.9458 3.7818 Dip. str. -- 30.2095 7.7888 9.9575 Rot. str. -- -19.8195 1.6667 -12.3551 E-M angle -- 129.3987 80.8454 149.1380 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.01 -0.01 0.01 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 1 -0.04 0.00 -0.07 -0.08 0.01 -0.15 0.02 0.00 0.03 4 1 -0.04 0.06 0.01 -0.08 0.14 0.01 0.01 -0.03 0.00 5 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 -0.01 0.01 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 0.01 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 0.00 0.00 10 6 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 13 1 0.00 0.00 -0.02 -0.04 -0.02 0.10 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.01 0.00 -0.01 0.01 -0.02 -0.01 -0.01 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 -0.07 0.00 0.00 0.03 -0.01 -0.01 0.03 18 6 0.00 -0.02 -0.01 0.00 0.00 0.00 0.01 -0.05 -0.01 19 1 -0.22 -0.29 0.43 0.11 0.15 -0.22 0.11 0.14 -0.22 20 1 0.22 0.25 0.43 -0.11 -0.13 -0.22 -0.11 -0.12 -0.18 21 1 0.12 0.20 0.11 -0.04 -0.05 -0.02 0.20 0.33 0.21 22 1 -0.15 0.19 -0.06 0.05 -0.05 0.00 -0.26 0.34 -0.11 23 6 0.01 -0.02 0.00 0.02 -0.03 0.01 0.00 0.00 0.00 24 1 -0.01 -0.01 0.00 -0.01 -0.01 0.01 0.00 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 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 27 1 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 28 1 0.02 0.16 -0.05 0.04 0.31 -0.10 -0.01 -0.05 0.02 29 1 -0.16 0.06 -0.01 -0.31 0.11 -0.02 0.05 -0.02 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 32 1 0.02 -0.13 0.00 -0.01 -0.19 -0.02 0.03 0.02 0.02 33 1 0.01 0.12 0.02 -0.01 0.23 0.08 0.02 -0.07 -0.05 34 1 0.03 -0.03 0.18 0.10 -0.04 0.30 -0.05 0.00 -0.06 35 1 -0.08 0.07 -0.14 -0.14 0.11 -0.22 -0.01 0.01 0.01 36 1 0.08 0.13 -0.03 0.13 0.21 -0.07 0.01 0.01 -0.01 37 1 0.00 -0.09 -0.01 0.02 -0.14 0.00 0.02 0.00 0.01 38 1 0.02 0.00 0.00 -0.08 0.05 0.01 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.02 0.00 0.01 -0.02 0.02 0.01 -0.03 0.02 0.00 41 1 0.12 -0.06 -0.04 0.00 0.02 -0.01 0.27 -0.10 -0.12 42 1 0.09 0.08 0.05 0.00 -0.01 0.01 0.19 0.16 0.15 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 48 1 0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 49 1 0.01 -0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 50 1 0.02 0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 51 1 -0.04 0.04 -0.01 0.09 0.11 0.15 -0.26 0.16 -0.13 52 1 -0.05 -0.02 0.03 -0.12 -0.12 -0.09 -0.26 -0.11 0.16 53 1 0.02 -0.02 -0.01 -0.02 -0.22 0.19 0.13 -0.06 -0.13 118 119 120 A A A Frequencies -- 1516.6165 1522.3915 1531.1119 Red. masses -- 1.0678 1.0654 1.0641 Frc consts -- 1.4471 1.4549 1.4698 IR Inten -- 0.4039 15.9055 5.6499 Dip. str. -- 1.0624 41.6801 14.7210 Rot. str. -- 0.1421 28.8151 25.4507 E-M angle -- 57.4153 57.9736 41.8032 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 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 3 1 0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.01 -0.03 4 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 9 6 0.00 0.00 0.00 0.04 0.01 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 13 1 0.00 -0.01 0.00 0.01 0.00 -0.02 -0.02 -0.04 -0.03 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 -0.01 -0.01 0.01 -0.03 -0.02 -0.01 -0.07 -0.02 -0.04 16 6 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 -0.03 -0.03 17 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.03 0.01 0.00 0.00 0.00 19 1 -0.01 -0.01 0.01 -0.04 -0.07 0.09 0.00 -0.01 0.01 20 1 0.01 0.01 0.01 0.05 0.05 0.08 0.00 0.01 0.01 21 1 -0.02 -0.03 -0.02 -0.11 -0.23 -0.18 -0.01 -0.02 -0.02 22 1 0.03 -0.04 0.01 0.14 -0.25 0.13 0.01 -0.03 0.02 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 24 1 -0.03 0.00 0.02 0.00 0.00 0.00 -0.02 -0.01 0.01 25 6 0.00 0.03 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 26 1 -0.10 0.05 0.15 0.04 -0.02 -0.06 -0.20 0.09 0.31 27 1 0.10 0.14 0.08 -0.04 -0.05 -0.03 0.21 0.27 0.16 28 1 -0.01 -0.06 0.02 0.00 -0.04 0.01 0.02 0.18 -0.06 29 1 0.07 -0.02 0.01 0.04 -0.01 0.00 -0.18 0.06 -0.01 30 6 -0.04 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 31 6 -0.02 -0.04 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.03 32 1 0.26 -0.14 0.13 0.01 0.03 0.01 -0.08 -0.06 -0.04 33 1 0.19 -0.22 -0.28 0.01 -0.06 -0.03 -0.03 0.20 0.10 34 1 -0.30 -0.06 -0.06 -0.03 0.00 -0.06 0.14 0.00 0.15 35 1 -0.29 0.20 0.16 -0.01 0.01 -0.08 0.13 -0.12 0.46 36 1 0.26 0.19 -0.28 0.01 0.05 0.02 -0.10 -0.33 -0.04 37 1 0.41 0.09 0.17 -0.04 -0.06 -0.02 0.16 0.30 0.09 38 1 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 39 6 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 -0.05 0.08 -0.03 -0.02 0.02 -0.01 41 1 -0.02 0.01 0.01 -0.11 0.05 0.04 -0.01 0.01 0.00 42 1 -0.02 -0.01 -0.01 -0.08 -0.06 -0.07 -0.01 0.00 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.04 0.01 0.04 -0.38 0.29 -0.15 -0.11 0.05 -0.06 52 1 0.00 -0.01 -0.03 -0.48 -0.24 0.20 -0.09 -0.04 0.06 53 1 -0.02 -0.04 0.05 0.22 -0.21 -0.14 0.06 -0.02 -0.07 121 122 123 A A A Frequencies -- 1542.2415 1737.2831 1749.9453 Red. masses -- 1.0686 7.9820 9.7553 Frc consts -- 1.4976 14.1939 17.6011 IR Inten -- 5.5881 32.4175 201.2471 Dip. str. -- 14.4549 74.4418 458.7885 Rot. str. -- -8.8395 41.9950 -140.3659 E-M angle -- 104.5474 41.4822 129.0124 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.03 -0.03 -0.02 -0.01 -0.01 2 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.01 3 1 -0.01 0.00 -0.01 0.18 0.06 0.02 0.07 0.03 0.00 4 1 0.00 0.01 0.00 -0.21 -0.04 0.02 -0.07 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 6 6 0.00 -0.01 0.00 0.12 -0.15 0.02 -0.42 0.52 -0.08 7 6 0.00 0.01 0.01 -0.01 0.01 0.00 0.03 -0.03 0.00 8 6 0.00 0.00 0.00 0.35 0.27 0.28 0.12 0.10 0.10 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 0.00 0.01 0.00 -0.08 0.10 -0.02 0.29 -0.33 0.07 12 6 -0.01 0.00 0.00 -0.30 -0.30 -0.32 -0.11 -0.11 -0.12 13 1 -0.02 -0.04 -0.05 0.04 0.09 0.04 -0.14 -0.31 -0.18 14 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 15 1 0.01 0.00 0.01 -0.44 0.06 -0.11 -0.16 0.02 -0.03 16 6 0.00 -0.03 -0.04 0.00 0.01 0.01 0.01 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 0.01 0.01 -0.01 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 21 1 0.00 0.00 0.00 0.03 0.02 0.00 -0.09 -0.06 0.00 22 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.01 -0.07 0.08 23 6 0.01 -0.01 0.00 0.02 0.05 0.04 0.01 0.02 0.01 24 1 0.01 -0.01 -0.02 0.01 0.00 0.00 0.04 0.05 -0.03 25 6 0.00 -0.02 0.02 0.01 0.00 0.01 0.00 0.00 0.00 26 1 -0.24 0.11 0.39 0.02 0.00 -0.01 -0.02 0.03 0.00 27 1 0.24 0.34 0.19 -0.02 -0.02 0.00 0.01 0.00 0.01 28 1 0.01 0.07 -0.04 -0.01 -0.15 -0.15 0.00 -0.05 -0.06 29 1 -0.08 0.02 -0.01 -0.02 0.07 0.09 -0.01 0.03 0.03 30 6 0.02 -0.01 0.02 0.04 0.01 0.03 0.02 0.01 0.01 31 6 0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 32 1 -0.07 0.37 -0.03 -0.02 -0.01 -0.01 0.00 0.02 0.00 33 1 -0.07 -0.16 0.04 0.01 0.00 0.01 0.00 0.00 0.00 34 1 0.10 0.10 -0.38 -0.01 0.00 0.00 -0.01 0.00 -0.01 35 1 -0.04 0.04 -0.31 0.00 -0.01 0.04 0.01 -0.01 -0.11 36 1 0.03 0.18 0.05 -0.01 0.05 0.03 0.00 0.04 0.01 37 1 -0.14 -0.22 -0.08 0.02 0.02 0.00 -0.04 -0.07 -0.03 38 1 0.01 -0.03 -0.01 0.02 -0.01 0.00 0.02 0.07 0.01 39 6 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 0.02 -0.03 0.00 0.02 0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.02 0.00 0.02 0.00 0.01 0.00 -0.01 -0.03 -0.02 52 1 0.01 0.00 -0.01 0.01 0.01 0.03 -0.05 -0.04 -0.06 53 1 -0.01 -0.01 0.02 -0.02 0.03 0.01 0.07 -0.09 -0.04 124 125 126 A A A Frequencies -- 3014.2267 3030.9154 3037.8745 Red. masses -- 1.0841 1.0692 1.0663 Frc consts -- 5.8031 5.7871 5.7981 IR Inten -- 13.4331 19.6636 7.2677 Dip. str. -- 17.7791 25.8819 9.5441 Rot. str. -- 16.6239 14.4123 -20.7636 E-M angle -- 55.2826 62.0898 115.0189 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.04 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 1 -0.05 -0.03 -0.19 0.00 0.00 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 0.00 0.03 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.02 0.02 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.06 -0.05 0.02 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 0.01 0.01 0.01 -0.02 -0.01 -0.05 18 6 0.00 0.00 0.00 -0.03 -0.06 -0.03 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 -0.14 -0.17 -0.17 0.36 0.43 0.41 20 1 0.00 0.01 0.00 0.02 0.02 -0.02 -0.18 -0.24 0.19 21 1 0.01 -0.01 0.01 -0.18 0.16 -0.15 -0.07 0.06 -0.06 22 1 -0.02 -0.02 -0.03 0.51 0.50 0.54 0.07 0.07 0.08 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.02 0.04 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 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 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.10 -0.40 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.48 0.53 0.65 0.01 0.01 0.02 -0.01 -0.01 -0.01 41 1 -0.03 -0.04 -0.04 -0.06 -0.09 -0.09 -0.18 -0.26 -0.26 42 1 -0.01 0.01 0.01 -0.04 0.03 0.04 -0.06 0.05 0.06 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.01 0.01 -0.01 0.02 0.01 -0.01 0.00 0.00 0.00 52 1 0.01 -0.01 0.01 0.02 -0.02 0.01 0.00 0.00 0.00 53 1 -0.05 -0.02 -0.03 -0.06 -0.02 -0.03 0.00 0.00 0.00 127 128 129 A A A Frequencies -- 3039.4006 3043.0215 3043.1658 Red. masses -- 1.0713 1.0634 1.0421 Frc consts -- 5.8308 5.8018 5.6859 IR Inten -- 34.4143 50.2775 14.3730 Dip. str. -- 45.1709 65.9138 18.8421 Rot. str. -- -1.6573 5.9018 21.2602 E-M angle -- 92.6810 88.1510 50.4710 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 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.01 0.00 0.02 -0.01 -0.01 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.01 0.01 0.01 -0.05 -0.03 -0.02 0.00 0.00 0.00 11 8 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 1 -0.12 0.10 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 1 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 -0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 19 1 0.16 0.19 0.19 0.16 0.18 0.17 0.00 0.01 0.00 20 1 -0.08 -0.10 0.09 -0.19 -0.24 0.21 0.00 -0.01 0.01 21 1 -0.02 0.02 -0.02 -0.08 0.07 -0.06 0.00 0.00 0.00 22 1 0.02 0.02 0.02 0.11 0.11 0.12 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.10 0.04 -0.10 -0.01 0.00 -0.01 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.01 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 27 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 28 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 29 1 -0.01 -0.02 0.01 0.00 0.00 0.00 0.02 0.04 -0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.02 32 1 0.00 0.00 0.00 0.01 0.00 -0.01 -0.19 0.01 0.45 33 1 0.00 0.00 0.00 0.01 0.00 0.01 -0.41 0.15 -0.39 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.09 -0.26 -0.06 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.09 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.28 -0.09 0.21 37 1 0.00 0.00 0.01 0.00 0.00 0.01 0.14 0.07 -0.40 38 1 -0.02 -0.21 0.85 0.00 -0.01 0.05 0.00 0.00 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 -0.01 0.03 0.03 0.04 0.00 0.00 0.00 41 1 -0.11 -0.15 -0.15 0.34 0.48 0.48 0.01 0.01 0.01 42 1 -0.04 0.03 0.04 0.24 -0.16 -0.21 0.01 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 53 1 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3049.4572 3051.3338 3059.4241 Red. masses -- 1.0464 1.0695 1.0695 Frc consts -- 5.7331 5.8666 5.8983 IR Inten -- 77.9268 55.7560 62.2231 Dip. str. -- 101.9464 72.8970 81.1371 Rot. str. -- -37.6430 -2.9067 -24.1572 E-M angle -- 117.1142 93.8417 102.1848 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 -0.06 2 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 3 1 0.00 0.00 0.00 0.02 -0.04 -0.01 0.11 -0.27 -0.10 4 1 0.00 0.00 -0.02 0.03 0.02 0.10 0.25 0.14 0.87 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 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 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 -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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.02 0.01 -0.01 -0.07 0.03 0.00 0.01 0.00 24 1 0.04 -0.02 0.04 -0.02 0.01 -0.02 0.02 -0.01 0.02 25 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 -0.08 -0.07 -0.02 0.02 0.02 0.01 27 1 -0.01 0.00 0.01 0.04 0.00 -0.03 -0.01 0.00 0.01 28 1 -0.06 0.00 0.00 -0.23 0.00 0.01 0.00 0.00 0.00 29 1 0.09 0.21 -0.09 0.35 0.78 -0.34 -0.04 -0.09 0.04 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.04 -0.01 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 32 1 -0.12 0.01 0.28 0.04 0.00 -0.10 -0.01 0.00 0.02 33 1 -0.28 0.10 -0.27 0.09 -0.03 0.09 -0.02 0.01 -0.02 34 1 0.06 -0.19 -0.04 -0.02 0.05 0.01 0.00 -0.01 0.00 35 1 0.12 0.13 0.00 -0.03 -0.03 0.00 0.01 0.01 0.00 36 1 -0.38 0.13 -0.29 0.09 -0.03 0.07 -0.01 0.00 -0.01 37 1 -0.20 -0.09 0.55 0.05 0.02 -0.13 -0.01 0.00 0.02 38 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 39 6 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 0.01 0.01 0.01 0.09 0.10 0.12 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.03 -0.04 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 -0.05 133 134 135 A A A Frequencies -- 3066.3117 3068.9373 3070.5394 Red. masses -- 1.0400 1.0567 1.0732 Frc consts -- 5.7610 5.8640 5.9613 IR Inten -- 53.7172 25.9553 35.0709 Dip. str. -- 69.8883 33.7400 45.5658 Rot. str. -- 20.0997 18.8656 25.1356 E-M angle -- 80.4543 79.7227 74.2795 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 0.00 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 1 -0.01 0.03 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 1 -0.03 -0.02 -0.10 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 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.04 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 -0.04 15 1 -0.02 0.02 0.01 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 -0.01 0.02 0.04 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 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.02 0.03 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.04 -0.04 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.01 -0.02 -0.01 0.01 -0.01 0.49 -0.17 0.49 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.31 -0.26 -0.08 27 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.02 -0.38 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 29 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.05 0.02 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.10 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.04 -0.05 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 41 1 -0.01 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 47 1 0.00 -0.01 -0.01 -0.19 0.38 0.52 0.00 0.01 0.01 48 1 -0.01 -0.01 0.01 0.35 0.36 -0.47 0.00 0.00 -0.01 49 1 0.00 0.00 0.00 0.09 0.06 -0.11 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.12 -0.15 0.14 0.00 0.00 0.00 51 1 0.27 0.23 -0.28 0.01 0.01 -0.01 0.01 0.00 -0.01 52 1 0.24 -0.34 0.18 0.01 -0.01 0.00 0.00 -0.01 0.00 53 1 -0.59 -0.26 -0.37 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 136 137 138 A A A Frequencies -- 3075.3727 3080.3070 3085.2631 Red. masses -- 1.0585 1.0757 1.1002 Frc consts -- 5.8984 6.0136 6.1701 IR Inten -- 36.3246 90.6276 74.9996 Dip. str. -- 47.1206 117.3746 96.9781 Rot. str. -- 18.0059 -11.9784 1.6089 E-M angle -- 69.0845 92.9566 89.3817 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 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 11 8 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 1 0.00 0.00 0.00 -0.03 0.03 -0.01 0.01 0.00 0.00 14 6 0.00 0.00 0.00 -0.04 0.01 -0.04 0.00 0.00 0.00 15 1 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 0.02 -0.02 -0.05 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.07 0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.00 0.01 0.01 0.01 0.25 0.29 0.30 20 1 0.01 0.01 -0.01 0.01 0.02 -0.02 0.41 0.54 -0.49 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.04 -0.03 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.08 0.08 23 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 -0.01 0.45 -0.17 0.45 -0.01 0.01 -0.01 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 -0.01 0.00 0.25 0.22 0.07 -0.01 0.00 0.00 27 1 0.01 0.00 -0.01 -0.46 0.03 0.45 0.02 0.00 -0.02 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.03 0.06 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 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 0.02 0.00 -0.04 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.03 -0.01 0.03 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 -0.01 -0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.02 0.01 -0.04 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 -0.03 0.11 0.00 0.00 0.01 39 6 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 0.01 0.01 0.01 41 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.07 0.09 0.09 42 1 0.02 -0.01 -0.02 0.00 0.00 0.00 0.05 -0.03 -0.04 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.06 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 -0.03 0.07 0.10 0.00 0.01 0.01 0.00 0.00 -0.01 48 1 0.13 0.14 -0.17 0.01 0.01 -0.01 -0.01 -0.01 0.01 49 1 -0.41 -0.29 0.49 -0.01 -0.01 0.01 0.00 0.00 -0.01 50 1 -0.33 0.41 -0.38 -0.01 0.01 -0.01 0.01 -0.01 0.01 51 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 -0.01 0.01 52 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 53 1 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 0.01 139 140 141 A A A Frequencies -- 3100.5719 3103.7182 3106.7232 Red. masses -- 1.1016 1.0959 1.0993 Frc consts -- 6.2394 6.2202 6.2512 IR Inten -- 10.2408 35.6131 29.6506 Dip. str. -- 13.1765 45.7757 38.0749 Rot. str. -- 21.4850 12.9015 -10.2078 E-M angle -- 72.7528 85.2665 93.3340 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 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.01 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.04 0.05 0.06 11 8 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 1 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 1 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 0.01 18 6 0.00 0.00 0.00 0.06 -0.03 0.05 0.02 -0.01 0.02 19 1 0.00 0.00 0.00 -0.02 -0.03 -0.03 -0.05 -0.06 -0.06 20 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.02 0.03 -0.03 21 1 -0.01 0.01 -0.01 -0.55 0.54 -0.43 -0.21 0.20 -0.16 22 1 0.00 0.00 0.00 -0.15 -0.17 -0.16 -0.07 -0.07 -0.07 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.01 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 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.03 0.02 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.13 -0.01 -0.29 0.00 0.00 0.01 0.00 0.00 0.01 33 1 -0.19 0.07 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.55 -0.18 0.39 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 -0.20 -0.09 0.53 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 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 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.05 0.07 0.07 -0.17 -0.22 -0.22 42 1 0.00 0.00 0.00 -0.24 0.14 0.19 0.60 -0.36 -0.48 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.03 -0.04 0.03 51 1 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.01 -0.01 52 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.01 -0.01 0.01 53 1 0.00 0.00 0.00 0.03 0.01 0.02 0.02 0.01 0.01 142 143 144 A A A Frequencies -- 3109.0436 3116.6408 3123.6760 Red. masses -- 1.1015 1.1035 1.1085 Frc consts -- 6.2733 6.3151 6.3726 IR Inten -- 69.5318 50.5124 0.7945 Dip. str. -- 89.2204 64.6575 1.0147 Rot. str. -- -11.2659 26.4615 0.7604 E-M angle -- 91.4413 82.3381 84.8429 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 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 1 0.00 0.00 0.00 0.03 -0.08 -0.02 0.02 -0.04 -0.01 4 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 -0.04 0.03 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.08 -0.04 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.01 0.06 -0.02 0.05 0.00 0.00 0.00 25 6 -0.01 0.01 -0.08 -0.01 0.01 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.58 0.52 0.18 0.01 0.01 0.00 27 1 0.00 0.00 0.00 0.35 -0.03 -0.36 0.01 0.00 -0.01 28 1 0.00 0.00 0.00 -0.24 0.02 0.01 0.02 0.00 0.00 29 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.29 0.02 0.63 0.02 0.00 -0.04 0.00 0.00 0.00 33 1 0.42 -0.15 0.38 0.04 -0.01 0.04 0.00 0.00 0.00 34 1 0.01 -0.03 -0.02 0.04 -0.13 -0.03 0.00 0.00 0.00 35 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.24 -0.08 0.17 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.10 -0.04 0.26 0.00 0.00 -0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 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 0.00 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.01 -0.07 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.04 47 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.17 0.37 0.48 48 1 0.00 0.00 0.00 0.01 0.01 -0.01 -0.27 -0.29 0.35 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.20 0.13 -0.22 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.24 0.28 -0.25 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 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 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3127.4998 3137.6297 3140.4006 Red. masses -- 1.0948 1.1094 1.0980 Frc consts -- 6.3092 6.4351 6.3799 IR Inten -- 10.6667 16.3808 41.6891 Dip. str. -- 13.6063 20.8277 52.9596 Rot. str. -- -12.2610 -16.6981 -24.4061 E-M angle -- 102.9261 96.8256 96.7700 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 1 -0.33 0.77 0.25 -0.01 0.02 0.01 -0.01 0.03 0.01 4 1 0.08 0.03 0.26 0.00 0.00 0.00 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.09 -0.02 -0.01 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 -0.02 0.01 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 1 0.05 -0.09 -0.05 0.00 0.00 0.00 -0.05 0.08 0.04 16 6 -0.01 -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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.02 23 6 -0.03 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 24 1 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 0.09 0.08 0.03 -0.02 -0.01 -0.01 0.01 0.01 0.00 27 1 0.06 -0.01 -0.07 -0.01 0.00 0.01 0.01 0.00 -0.01 28 1 0.30 -0.02 -0.01 -0.12 0.01 0.00 0.08 -0.01 0.00 29 1 0.03 0.08 -0.04 -0.01 -0.03 0.01 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 -0.04 -0.01 -0.01 0.02 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.02 0.02 0.02 0.00 0.00 0.00 0.01 0.01 0.01 41 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 42 1 -0.01 0.01 0.01 0.02 -0.01 -0.02 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 -0.03 0.00 0.05 0.00 0.00 0.00 46 6 0.00 0.00 0.00 -0.01 -0.05 0.06 0.00 0.00 0.00 47 1 0.00 0.01 0.01 0.09 -0.21 -0.27 0.00 0.00 0.00 48 1 0.00 0.00 0.01 0.21 0.22 -0.27 0.00 0.00 -0.01 49 1 0.02 0.01 -0.02 0.36 0.24 -0.41 0.00 0.00 0.00 50 1 -0.02 0.02 -0.02 -0.30 0.35 -0.32 0.00 0.00 0.00 51 1 -0.02 -0.02 0.02 0.00 0.00 0.00 0.36 0.32 -0.41 52 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.21 -0.34 0.17 53 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.48 0.22 0.32 148 149 150 A A A Frequencies -- 3143.5145 3149.6696 3162.1912 Red. masses -- 1.0928 1.0969 1.1021 Frc consts -- 6.3627 6.4112 6.4932 IR Inten -- 24.1727 37.1619 23.4468 Dip. str. -- 30.6773 47.0695 29.5803 Rot. str. -- -1.9598 -12.7428 -2.0267 E-M angle -- 90.8383 93.0617 90.9050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.01 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 1 0.13 -0.29 -0.09 0.02 -0.04 -0.01 -0.01 0.02 0.01 4 1 -0.02 -0.01 -0.07 0.00 0.00 -0.01 0.00 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.07 0.06 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.00 0.00 0.00 -0.01 0.01 0.00 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 1 -0.02 0.03 0.02 0.00 0.00 0.00 -0.09 0.14 0.08 16 6 -0.01 -0.01 0.00 -0.02 -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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.08 -0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 0.02 0.00 0.04 -0.07 -0.02 0.00 0.00 0.00 26 1 0.08 0.07 0.03 0.14 0.12 0.04 0.00 0.00 0.00 27 1 0.07 -0.01 -0.07 0.05 0.00 -0.05 0.00 0.00 0.00 28 1 0.86 -0.07 -0.02 0.17 -0.01 0.00 0.00 0.00 0.00 29 1 0.06 0.17 -0.07 0.02 0.06 -0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.02 0.00 -0.05 -0.09 -0.01 0.21 0.00 0.00 0.00 33 1 0.03 -0.01 0.03 -0.15 0.04 -0.16 0.00 0.00 0.00 34 1 0.06 -0.19 -0.04 -0.27 0.84 0.18 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 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 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 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 -0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.04 0.05 -0.06 0.00 0.01 -0.01 0.00 0.00 0.00 49 1 0.04 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 50 1 -0.03 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.03 -0.02 0.03 0.00 0.00 0.00 0.35 0.29 -0.37 52 1 -0.02 0.03 -0.01 0.00 0.00 0.00 -0.41 0.59 -0.29 53 1 -0.03 -0.02 -0.02 0.00 0.00 0.00 -0.08 -0.05 -0.04 151 152 153 A A A Frequencies -- 3179.5034 3189.4251 3221.9737 Red. masses -- 1.0885 1.0856 1.0897 Frc consts -- 6.4832 6.5062 6.6650 IR Inten -- 1.1959 34.3495 9.1587 Dip. str. -- 1.5005 42.9650 11.3402 Rot. str. -- -4.6372 16.1556 2.0787 E-M angle -- 145.8615 72.8087 87.4467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 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 1 0.00 0.01 0.00 -0.04 0.09 0.03 0.00 0.01 0.00 4 1 0.00 0.00 0.00 0.02 0.01 0.05 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 -0.06 0.05 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.04 -0.06 -0.04 0.00 -0.01 0.00 9 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 8 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 1 0.77 -0.57 0.19 0.01 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 1 0.01 -0.01 0.00 -0.45 0.75 0.40 -0.05 0.09 0.05 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 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 -0.01 0.03 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 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.03 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.06 -0.06 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 1 0.00 0.00 0.00 -0.07 -0.09 0.00 0.63 0.74 0.01 36 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.10 -0.05 0.09 37 1 0.00 0.00 0.00 0.00 0.00 0.02 0.03 0.01 -0.12 38 1 -0.01 -0.04 0.17 0.00 0.00 0.00 0.00 0.00 0.00 39 6 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 0.00 0.00 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.12 -0.10 0.12 -0.01 -0.01 0.01 52 1 0.01 -0.01 0.01 0.05 -0.07 0.03 0.00 0.00 0.00 53 1 0.00 0.00 0.00 -0.02 -0.01 -0.02 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 8 and mass 15.99491 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 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 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 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 6 and mass 12.00000 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 16 and mass 31.97207 Atom 44 has atomic number 16 and mass 31.97207 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4856.997868995.34892********** X 0.99981 0.01723 -0.00917 Y -0.01706 0.99970 0.01748 Z 0.00947 -0.01732 0.99981 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.01783 0.00963 0.00792 Rotational constants (GHZ): 0.37158 0.20063 0.16510 Zero-point vibrational energy 1227023.5 (Joules/Mol) 293.26566 (Kcal/Mol) Warning -- explicit consideration of 38 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 56.86 88.43 101.65 134.04 185.91 (Kelvin) 222.91 229.27 240.92 263.98 277.85 307.81 319.14 329.74 350.64 363.12 383.34 390.16 421.79 447.96 461.38 479.89 521.80 536.53 546.21 574.46 578.49 594.51 628.92 644.72 650.17 670.02 706.74 735.47 748.74 755.15 803.60 836.51 884.44 911.30 944.34 971.99 991.07 997.47 1048.48 1106.30 1131.77 1146.53 1180.01 1208.42 1260.06 1264.12 1275.61 1296.33 1300.83 1312.44 1324.52 1350.10 1358.22 1381.75 1390.32 1397.09 1405.95 1414.73 1426.81 1437.69 1478.59 1479.16 1489.85 1515.41 1537.98 1558.63 1577.38 1586.90 1619.13 1626.79 1635.52 1653.11 1680.13 1688.19 1696.58 1699.70 1720.25 1744.02 1754.63 1789.25 1801.56 1804.32 1826.69 1841.13 1845.48 1885.71 1888.80 1897.99 1902.65 1926.16 1934.38 1942.52 1968.59 1986.97 1993.03 2006.86 2022.07 2041.81 2045.60 2060.77 2072.71 2126.75 2137.56 2144.10 2147.64 2152.82 2154.38 2160.85 2161.98 2168.48 2170.86 2179.96 2182.07 2190.38 2202.93 2218.94 2499.56 2517.78 4336.79 4360.81 4370.82 4373.01 4378.22 4378.43 4387.48 4390.18 4401.82 4411.73 4415.51 4417.82 4424.77 4431.87 4439.00 4461.03 4465.55 4469.88 4473.21 4484.15 4494.27 4499.77 4514.34 4518.33 4522.81 4531.67 4549.68 4574.59 4588.87 4635.70 Zero-point correction= 0.467349 (Hartree/Particle) Thermal correction to Energy= 0.489155 Thermal correction to Enthalpy= 0.490100 Thermal correction to Gibbs Free Energy= 0.419617 Sum of electronic and zero-point Energies= -1651.392435 Sum of electronic and thermal Energies= -1651.370628 Sum of electronic and thermal Enthalpies= -1651.369684 Sum of electronic and thermal Free Energies= -1651.440166 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 306.950 91.394 148.342 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.523 Vibrational 305.172 85.433 70.366 Vibration 1 0.594 1.981 5.283 Vibration 2 0.597 1.973 4.410 Vibration 3 0.598 1.968 4.135 Vibration 4 0.602 1.954 3.593 Vibration 5 0.612 1.924 2.958 Vibration 6 0.620 1.897 2.611 Vibration 7 0.621 1.892 2.557 Vibration 8 0.624 1.883 2.464 Vibration 9 0.631 1.862 2.293 Vibration 10 0.635 1.849 2.198 Vibration 11 0.644 1.820 2.010 Vibration 12 0.648 1.808 1.944 Vibration 13 0.652 1.796 1.885 Vibration 14 0.659 1.773 1.776 Vibration 15 0.664 1.759 1.714 Vibration 16 0.672 1.735 1.619 Vibration 17 0.675 1.726 1.589 Vibration 18 0.688 1.686 1.456 Vibration 19 0.700 1.652 1.355 Vibration 20 0.706 1.634 1.307 Vibration 21 0.715 1.609 1.243 Vibration 22 0.737 1.549 1.111 Vibration 23 0.744 1.528 1.068 Vibration 24 0.750 1.514 1.041 Vibration 25 0.765 1.472 0.965 Vibration 26 0.768 1.466 0.955 Vibration 27 0.777 1.442 0.915 Vibration 28 0.797 1.389 0.836 Vibration 29 0.807 1.365 0.802 Vibration 30 0.811 1.357 0.790 Vibration 31 0.823 1.326 0.750 Vibration 32 0.847 1.270 0.680 Vibration 33 0.866 1.225 0.631 Vibration 34 0.875 1.205 0.609 Vibration 35 0.880 1.195 0.599 Vibration 36 0.914 1.121 0.527 Vibration 37 0.938 1.072 0.483 Vibration 38 0.974 1.001 0.425 Q Log10(Q) Ln(Q) Total Bot 0.976824-193 -193.010184 -444.422372 Total V=0 0.901123D+22 21.954784 50.552758 Vib (Bot) 0.484794-208 -208.314443 -479.661731 Vib (Bot) 1 0.523601D+01 0.719000 1.655559 Vib (Bot) 2 0.335919D+01 0.526234 1.211700 Vib (Bot) 3 0.291895D+01 0.465227 1.071224 Vib (Bot) 4 0.220573D+01 0.343553 0.791059 Vib (Bot) 5 0.157806D+01 0.198124 0.456198 Vib (Bot) 6 0.130691D+01 0.116245 0.267664 Vib (Bot) 7 0.126894D+01 0.103440 0.238180 Vib (Bot) 8 0.120452D+01 0.080815 0.186083 Vib (Bot) 9 0.109338D+01 0.038770 0.089270 Vib (Bot) 10 0.103520D+01 0.015024 0.034593 Vib (Bot) 11 0.926894D+00 -0.032970 -0.075916 Vib (Bot) 12 0.891083D+00 -0.050082 -0.115318 Vib (Bot) 13 0.859714D+00 -0.065646 -0.151156 Vib (Bot) 14 0.803217D+00 -0.095167 -0.219130 Vib (Bot) 15 0.772440D+00 -0.112135 -0.258201 Vib (Bot) 16 0.726662D+00 -0.138668 -0.319294 Vib (Bot) 17 0.712253D+00 -0.147366 -0.339322 Vib (Bot) 18 0.651191D+00 -0.186292 -0.428953 Vib (Bot) 19 0.606859D+00 -0.216912 -0.499458 Vib (Bot) 20 0.585973D+00 -0.232123 -0.534482 Vib (Bot) 21 0.558970D+00 -0.252612 -0.581660 Vib (Bot) 22 0.504491D+00 -0.297146 -0.684205 Vib (Bot) 23 0.487243D+00 -0.312255 -0.718993 Vib (Bot) 24 0.476386D+00 -0.322041 -0.741527 Vib (Bot) 25 0.446640D+00 -0.350042 -0.806002 Vib (Bot) 26 0.442625D+00 -0.353965 -0.815033 Vib (Bot) 27 0.427145D+00 -0.369424 -0.850631 Vib (Bot) 28 0.396378D+00 -0.401890 -0.925386 Vib (Bot) 29 0.383286D+00 -0.416477 -0.958975 Vib (Bot) 30 0.378906D+00 -0.421469 -0.970468 Vib (Bot) 31 0.363517D+00 -0.439476 -1.011930 Vib (Bot) 32 0.337187D+00 -0.472129 -1.087118 Vib (Bot) 33 0.318315D+00 -0.497144 -1.144715 Vib (Bot) 34 0.310059D+00 -0.508555 -1.170992 Vib (Bot) 35 0.306167D+00 -0.514042 -1.183625 Vib (Bot) 36 0.278667D+00 -0.554915 -1.277738 Vib (Bot) 37 0.261726D+00 -0.582154 -1.340459 Vib (Bot) 38 0.239224D+00 -0.621195 -1.430355 Vib (V=0) 0.447224D+07 6.650525 15.313399 Vib (V=0) 1 0.575983D+01 0.760409 1.750907 Vib (V=0) 2 0.389620D+01 0.590641 1.360001 Vib (V=0) 3 0.346147D+01 0.539260 1.241692 Vib (V=0) 4 0.276169D+01 0.441175 1.015844 Vib (V=0) 5 0.215538D+01 0.333524 0.767967 Vib (V=0) 6 0.189929D+01 0.278591 0.641479 Vib (V=0) 7 0.186389D+01 0.270421 0.622667 Vib (V=0) 8 0.180418D+01 0.256279 0.590104 Vib (V=0) 9 0.170228D+01 0.231030 0.531967 Vib (V=0) 10 0.164962D+01 0.217385 0.500547 Vib (V=0) 11 0.155315D+01 0.191214 0.440287 Vib (V=0) 12 0.152178D+01 0.182351 0.419879 Vib (V=0) 13 0.149454D+01 0.174507 0.401818 Vib (V=0) 14 0.144613D+01 0.160207 0.368890 Vib (V=0) 15 0.142014D+01 0.152332 0.350758 Vib (V=0) 16 0.138206D+01 0.140528 0.323578 Vib (V=0) 17 0.137023D+01 0.136794 0.314980 Vib (V=0) 18 0.132101D+01 0.120904 0.278393 Vib (V=0) 19 0.128631D+01 0.109345 0.251775 Vib (V=0) 20 0.127030D+01 0.103907 0.239254 Vib (V=0) 21 0.124996D+01 0.096898 0.223115 Vib (V=0) 22 0.121029D+01 0.082889 0.190860 Vib (V=0) 23 0.119814D+01 0.078509 0.180774 Vib (V=0) 24 0.119061D+01 0.075770 0.174467 Vib (V=0) 25 0.117044D+01 0.068349 0.157378 Vib (V=0) 26 0.116777D+01 0.067357 0.155096 Vib (V=0) 27 0.115761D+01 0.063563 0.146359 Vib (V=0) 28 0.113806D+01 0.056164 0.129322 Vib (V=0) 29 0.113001D+01 0.053081 0.122223 Vib (V=0) 30 0.112735D+01 0.052059 0.119871 Vib (V=0) 31 0.111818D+01 0.048511 0.111701 Vib (V=0) 32 0.110307D+01 0.042604 0.098098 Vib (V=0) 33 0.109273D+01 0.038511 0.088676 Vib (V=0) 34 0.108833D+01 0.036762 0.084648 Vib (V=0) 35 0.108629D+01 0.035946 0.082770 Vib (V=0) 36 0.107241D+01 0.030362 0.069910 Vib (V=0) 37 0.106436D+01 0.027088 0.062372 Vib (V=0) 38 0.105428D+01 0.022957 0.052860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.782309D+07 6.893379 15.872591 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004405 0.000004313 0.000009184 2 6 -0.000017877 0.000001638 -0.000015478 3 1 -0.000000972 0.000000805 -0.000000932 4 1 0.000001156 -0.000003606 -0.000001880 5 6 -0.000005428 -0.000002772 0.000010676 6 6 -0.000003320 -0.000013807 -0.000008524 7 6 0.000004977 0.000020791 0.000000382 8 6 0.000003633 -0.000002332 -0.000005695 9 6 0.000003434 0.000001004 0.000002057 10 6 -0.000003516 0.000000071 -0.000000991 11 8 0.000000345 0.000003619 0.000005873 12 6 -0.000014787 0.000008235 -0.000001610 13 1 0.000002446 -0.000001564 -0.000000672 14 6 -0.000003420 -0.000018762 0.000009127 15 1 -0.000006919 -0.000000110 0.000002238 16 6 -0.000002943 0.000008057 -0.000005438 17 6 -0.000007603 0.000005499 -0.000005614 18 6 -0.000001941 -0.000004887 -0.000001860 19 1 -0.000002236 -0.000000521 0.000002342 20 1 -0.000002673 -0.000001368 0.000000894 21 1 -0.000003906 0.000002388 0.000002351 22 1 -0.000004517 0.000001973 0.000002587 23 6 0.000016320 -0.000023622 -0.000008147 24 1 0.000003180 0.000003719 -0.000000274 25 6 0.000004190 0.000002797 0.000002880 26 1 0.000007002 -0.000001539 0.000004978 27 1 0.000003632 -0.000003601 -0.000000148 28 1 0.000000509 0.000003519 0.000002522 29 1 -0.000003082 0.000006162 0.000000614 30 6 0.000021056 0.000007747 0.000006466 31 6 0.000000012 -0.000006636 0.000003138 32 1 0.000003749 0.000001188 -0.000000710 33 1 0.000006705 0.000000078 0.000007445 34 1 0.000001620 -0.000004595 0.000005875 35 1 0.000003766 0.000002517 -0.000000067 36 1 0.000003326 0.000000647 0.000004240 37 1 0.000001293 0.000002187 0.000000408 38 1 -0.000001984 -0.000002943 0.000005207 39 6 0.000012661 0.000004115 -0.000001713 40 1 -0.000005347 0.000002323 -0.000001901 41 1 -0.000004182 -0.000000749 -0.000001958 42 1 -0.000000743 0.000004203 -0.000001429 43 16 -0.000009664 -0.000005869 -0.000006877 44 16 -0.000006458 -0.000007439 0.000003499 45 6 0.000012586 0.000009098 -0.000000906 46 6 -0.000003126 -0.000009750 -0.000008719 47 1 -0.000001677 -0.000001719 -0.000007100 48 1 0.000000975 -0.000000237 -0.000002144 49 1 -0.000002005 -0.000003083 -0.000005185 50 1 0.000000877 0.000004635 -0.000005480 51 1 0.000001112 0.000004562 0.000004817 52 1 -0.000000897 -0.000001025 0.000001195 53 1 -0.000003742 0.000004644 0.000000459 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023622 RMS 0.000006163 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000017398 RMS 0.000003038 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 --- 0.00155 0.00183 0.00207 0.00305 0.00360 Eigenvalues --- 0.00435 0.00571 0.00634 0.00728 0.00762 Eigenvalues --- 0.00847 0.01161 0.01685 0.01850 0.01948 Eigenvalues --- 0.02199 0.02412 0.02619 0.03165 0.03383 Eigenvalues --- 0.03472 0.03747 0.03754 0.03833 0.03905 Eigenvalues --- 0.03950 0.04012 0.04030 0.04111 0.04204 Eigenvalues --- 0.04263 0.04341 0.04405 0.04428 0.04496 Eigenvalues --- 0.04543 0.04582 0.04657 0.04763 0.04815 Eigenvalues --- 0.04868 0.04935 0.04964 0.05149 0.05203 Eigenvalues --- 0.05318 0.05559 0.05806 0.05837 0.06270 Eigenvalues --- 0.06368 0.06406 0.06781 0.06908 0.07066 Eigenvalues --- 0.07288 0.07363 0.07566 0.07736 0.07905 Eigenvalues --- 0.08163 0.08239 0.08364 0.08830 0.09050 Eigenvalues --- 0.09069 0.09188 0.09452 0.09580 0.09919 Eigenvalues --- 0.10152 0.10364 0.10606 0.11006 0.11724 Eigenvalues --- 0.12042 0.12130 0.12443 0.12769 0.13200 Eigenvalues --- 0.13657 0.14282 0.14607 0.15152 0.15306 Eigenvalues --- 0.15433 0.15666 0.15792 0.16273 0.16326 Eigenvalues --- 0.17041 0.17370 0.17580 0.18272 0.18524 Eigenvalues --- 0.18879 0.19583 0.19997 0.20552 0.21071 Eigenvalues --- 0.21948 0.22822 0.23404 0.23936 0.24161 Eigenvalues --- 0.24497 0.24760 0.25649 0.26367 0.26612 Eigenvalues --- 0.26979 0.27438 0.27617 0.28112 0.28678 Eigenvalues --- 0.29185 0.29441 0.30989 0.32246 0.32484 Eigenvalues --- 0.32788 0.32930 0.32964 0.33111 0.33127 Eigenvalues --- 0.33323 0.33426 0.33540 0.33559 0.33619 Eigenvalues --- 0.33698 0.33753 0.33835 0.33889 0.33960 Eigenvalues --- 0.34063 0.34181 0.34201 0.34257 0.34300 Eigenvalues --- 0.34411 0.34487 0.34582 0.34794 0.35320 Eigenvalues --- 0.35412 0.35638 0.36332 0.36820 0.38252 Eigenvalues --- 0.47543 0.59699 0.81177 Angle between quadratic step and forces= 72.35 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00016981 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00566 0.00000 0.00000 0.00003 0.00003 3.00569 R2 2.06081 0.00000 0.00000 -0.00001 -0.00001 2.06081 R3 2.06899 0.00000 0.00000 -0.00001 -0.00001 2.06898 R4 2.83345 -0.00001 0.00000 -0.00002 -0.00002 2.83343 R5 3.01650 -0.00001 0.00000 -0.00002 -0.00002 3.01647 R6 2.98385 0.00000 0.00000 0.00003 0.00003 2.98389 R7 2.07414 0.00000 0.00000 0.00000 0.00000 2.07414 R8 2.97722 -0.00001 0.00000 -0.00002 -0.00002 2.97720 R9 2.93439 0.00000 0.00000 0.00000 0.00000 2.93439 R10 2.95745 0.00000 0.00000 0.00000 0.00000 2.95745 R11 2.86163 0.00000 0.00000 -0.00001 -0.00001 2.86161 R12 2.31365 0.00000 0.00000 -0.00001 -0.00001 2.31364 R13 2.05063 0.00000 0.00000 0.00000 0.00000 2.05063 R14 2.98137 -0.00001 0.00000 -0.00002 -0.00002 2.98135 R15 2.07509 0.00000 0.00000 0.00002 0.00002 2.07510 R16 2.53150 0.00000 0.00000 0.00000 0.00000 2.53150 R17 2.05045 0.00000 0.00000 0.00000 0.00000 2.05045 R18 2.06118 0.00000 0.00000 0.00000 0.00000 2.06119 R19 2.06089 0.00000 0.00000 0.00000 0.00000 2.06089 R20 2.06699 0.00000 0.00000 0.00000 0.00000 2.06699 R21 2.88589 0.00000 0.00000 0.00000 0.00000 2.88590 R22 2.91373 -0.00001 0.00000 -0.00001 -0.00001 2.91372 R23 2.07317 0.00000 0.00000 0.00000 0.00000 2.07317 R24 2.06520 0.00000 0.00000 0.00000 0.00000 2.06520 R25 2.87790 0.00000 0.00000 0.00003 0.00003 2.87793 R26 2.87939 -0.00002 0.00000 -0.00007 -0.00007 2.87932 R27 2.93449 0.00000 0.00000 -0.00002 -0.00002 2.93447 R28 2.06879 0.00000 0.00000 -0.00001 -0.00001 2.06877 R29 2.99214 0.00000 0.00000 0.00001 0.00001 2.99215 R30 2.96077 0.00000 0.00000 -0.00002 -0.00002 2.96075 R31 2.06345 0.00000 0.00000 0.00001 0.00001 2.06346 R32 2.06660 0.00000 0.00000 0.00001 0.00001 2.06662 R33 2.88252 0.00000 0.00000 -0.00001 -0.00001 2.88251 R34 2.07508 0.00000 0.00000 0.00001 0.00001 2.07510 R35 2.07013 0.00000 0.00000 0.00000 0.00000 2.07013 R36 2.06619 0.00000 0.00000 0.00000 0.00000 2.06619 R37 2.07400 0.00000 0.00000 -0.00001 -0.00001 2.07399 R38 2.05923 0.00000 0.00000 -0.00002 -0.00002 2.05921 R39 2.07125 0.00000 0.00000 0.00002 0.00002 2.07127 R40 2.93104 0.00000 0.00000 -0.00001 -0.00001 2.93103 R41 2.06831 0.00000 0.00000 0.00000 0.00000 2.06832 R42 2.07073 0.00000 0.00000 0.00000 0.00000 2.07073 R43 2.06042 0.00000 0.00000 0.00000 0.00000 2.06043 R44 2.89950 0.00000 0.00000 0.00001 0.00001 2.89951 R45 2.04952 0.00000 0.00000 0.00001 0.00001 2.04953 R46 2.06944 0.00000 0.00000 -0.00001 -0.00001 2.06943 R47 2.07054 0.00000 0.00000 0.00001 0.00001 2.07055 R48 3.57185 0.00000 0.00000 0.00002 0.00002 3.57187 R49 3.54449 -0.00001 0.00000 -0.00010 -0.00010 3.54439 R50 3.47277 0.00001 0.00000 0.00007 0.00007 3.47284 R51 3.45349 0.00000 0.00000 -0.00001 -0.00001 3.45349 R52 2.87752 0.00000 0.00000 -0.00001 -0.00001 2.87751 R53 2.06727 0.00000 0.00000 -0.00001 -0.00001 2.06727 R54 2.06550 0.00000 0.00000 0.00000 0.00000 2.06550 R55 2.06551 0.00000 0.00000 0.00000 0.00000 2.06551 R56 2.06700 0.00000 0.00000 0.00001 0.00001 2.06701 A1 1.88802 0.00000 0.00000 0.00001 0.00001 1.88803 A2 1.87450 0.00000 0.00000 -0.00002 -0.00002 1.87448 A3 1.99676 -0.00001 0.00000 -0.00003 -0.00003 1.99673 A4 1.84921 0.00000 0.00000 0.00001 0.00001 1.84922 A5 1.92241 0.00000 0.00000 -0.00002 -0.00002 1.92239 A6 1.92643 0.00001 0.00000 0.00006 0.00006 1.92648 A7 2.05811 0.00000 0.00000 0.00005 0.00005 2.05815 A8 1.95357 0.00000 0.00000 -0.00005 -0.00005 1.95352 A9 1.83568 0.00000 0.00000 -0.00001 -0.00001 1.83567 A10 2.05877 0.00000 0.00000 -0.00001 -0.00001 2.05876 A11 1.74317 0.00000 0.00000 0.00000 0.00000 1.74316 A12 1.75172 0.00000 0.00000 0.00003 0.00003 1.75175 A13 2.13732 0.00000 0.00000 0.00005 0.00005 2.13737 A14 1.87081 -0.00001 0.00000 -0.00005 -0.00005 1.87075 A15 1.92070 0.00000 0.00000 -0.00002 -0.00002 1.92068 A16 1.86115 0.00001 0.00000 0.00004 0.00004 1.86119 A17 1.81409 -0.00001 0.00000 -0.00002 -0.00002 1.81407 A18 1.83893 0.00001 0.00000 0.00002 0.00002 1.83895 A19 2.15440 -0.00001 0.00000 -0.00004 -0.00004 2.15436 A20 2.04457 0.00001 0.00000 0.00002 0.00002 2.04458 A21 2.07562 0.00000 0.00000 0.00004 0.00004 2.07565 A22 1.88369 0.00000 0.00000 0.00000 0.00000 1.88369 A23 2.12761 0.00000 0.00000 0.00006 0.00006 2.12767 A24 1.83488 0.00000 0.00000 0.00001 0.00001 1.83490 A25 1.88673 0.00000 0.00000 0.00001 0.00001 1.88674 A26 1.85674 0.00000 0.00000 -0.00002 -0.00002 1.85672 A27 1.85738 -0.00001 0.00000 -0.00007 -0.00007 1.85731 A28 2.22290 -0.00001 0.00000 -0.00005 -0.00005 2.22285 A29 2.01135 0.00001 0.00000 0.00007 0.00007 2.01141 A30 2.03598 0.00000 0.00000 -0.00003 -0.00003 2.03595 A31 1.96632 0.00000 0.00000 -0.00001 -0.00001 1.96631 A32 1.91733 0.00000 0.00000 -0.00001 -0.00001 1.91732 A33 1.91800 0.00000 0.00000 0.00002 0.00002 1.91802 A34 1.88236 0.00000 0.00000 0.00004 0.00004 1.88240 A35 1.88246 0.00000 0.00000 -0.00003 -0.00003 1.88242 A36 1.89564 0.00000 0.00000 -0.00001 -0.00001 1.89563 A37 1.94907 0.00000 0.00000 0.00000 0.00000 1.94907 A38 1.89025 0.00000 0.00000 -0.00001 -0.00001 1.89024 A39 1.95633 0.00000 0.00000 0.00003 0.00003 1.95635 A40 1.88961 0.00000 0.00000 0.00000 0.00000 1.88962 A41 1.90612 0.00000 0.00000 -0.00002 -0.00002 1.90610 A42 1.86954 0.00000 0.00000 0.00000 0.00000 1.86953 A43 2.22840 0.00000 0.00000 0.00002 0.00002 2.22842 A44 2.11730 0.00000 0.00000 0.00002 0.00002 2.11732 A45 1.85468 0.00000 0.00000 -0.00002 -0.00002 1.85466 A46 1.80423 0.00000 0.00000 -0.00003 -0.00003 1.80420 A47 1.92766 0.00000 0.00000 0.00002 0.00002 1.92768 A48 2.03392 -0.00001 0.00000 -0.00007 -0.00007 2.03386 A49 1.98714 0.00000 0.00000 0.00007 0.00007 1.98721 A50 1.76783 0.00000 0.00000 0.00001 0.00001 1.76784 A51 1.93590 0.00000 0.00000 0.00000 0.00000 1.93590 A52 1.78478 0.00000 0.00000 0.00000 0.00000 1.78479 A53 1.95241 0.00000 0.00000 0.00005 0.00005 1.95246 A54 1.95210 0.00000 0.00000 -0.00002 -0.00002 1.95208 A55 1.95527 0.00000 0.00000 -0.00001 -0.00001 1.95526 A56 1.95461 0.00000 0.00000 0.00000 0.00000 1.95461 A57 1.86655 0.00000 0.00000 -0.00003 -0.00003 1.86652 A58 1.89108 0.00000 0.00000 -0.00001 -0.00001 1.89107 A59 1.93293 0.00000 0.00000 -0.00002 -0.00002 1.93291 A60 1.91673 0.00000 0.00000 0.00000 0.00000 1.91673 A61 1.94442 0.00000 0.00000 -0.00001 -0.00001 1.94441 A62 1.91904 0.00000 0.00000 0.00004 0.00004 1.91909 A63 1.85972 0.00000 0.00000 -0.00001 -0.00001 1.85971 A64 1.99482 0.00000 0.00000 -0.00004 -0.00004 1.99477 A65 1.88400 0.00000 0.00000 -0.00002 -0.00002 1.88398 A66 1.88386 0.00000 0.00000 -0.00001 -0.00001 1.88385 A67 1.95242 0.00000 0.00000 0.00002 0.00002 1.95244 A68 1.88468 0.00000 0.00000 0.00003 0.00003 1.88471 A69 1.85816 0.00000 0.00000 0.00002 0.00002 1.85818 A70 1.80698 0.00000 0.00000 0.00002 0.00002 1.80700 A71 1.96602 0.00000 0.00000 0.00007 0.00007 1.96608 A72 1.92634 -0.00001 0.00000 -0.00016 -0.00016 1.92619 A73 1.95471 0.00000 0.00000 0.00009 0.00009 1.95480 A74 1.94014 0.00000 0.00000 -0.00004 -0.00004 1.94010 A75 1.87086 0.00000 0.00000 0.00002 0.00002 1.87087 A76 1.90867 -0.00001 0.00000 -0.00003 -0.00003 1.90863 A77 1.92458 0.00000 0.00000 0.00002 0.00002 1.92460 A78 1.99631 0.00000 0.00000 0.00002 0.00002 1.99633 A79 1.87938 0.00000 0.00000 0.00002 0.00002 1.87940 A80 1.86962 0.00000 0.00000 0.00005 0.00005 1.86967 A81 1.88115 -0.00001 0.00000 -0.00006 -0.00006 1.88108 A82 1.63267 0.00001 0.00000 0.00004 0.00004 1.63271 A83 1.98882 0.00000 0.00000 0.00002 0.00002 1.98884 A84 2.04318 -0.00001 0.00000 -0.00003 -0.00003 2.04315 A85 1.92548 0.00000 0.00000 0.00003 0.00003 1.92551 A86 2.03088 0.00000 0.00000 -0.00009 -0.00009 2.03079 A87 1.84229 0.00001 0.00000 0.00003 0.00003 1.84232 A88 2.00124 0.00000 0.00000 -0.00003 -0.00003 2.00121 A89 1.91326 0.00000 0.00000 0.00001 0.00001 1.91327 A90 1.91348 0.00000 0.00000 0.00004 0.00004 1.91352 A91 1.87227 0.00000 0.00000 0.00002 0.00002 1.87229 A92 1.88258 0.00000 0.00000 -0.00005 -0.00005 1.88253 A93 1.87672 0.00000 0.00000 0.00002 0.00002 1.87673 A94 1.95097 0.00000 0.00000 -0.00001 -0.00001 1.95095 A95 2.02998 0.00000 0.00000 -0.00003 -0.00003 2.02996 A96 1.85379 0.00000 0.00000 0.00005 0.00005 1.85384 A97 1.87422 0.00000 0.00000 -0.00001 -0.00001 1.87421 A98 1.89577 0.00000 0.00000 0.00001 0.00001 1.89578 A99 1.85317 0.00000 0.00000 -0.00001 -0.00001 1.85316 A100 1.72651 0.00000 0.00000 -0.00001 -0.00001 1.72650 A101 1.68331 0.00000 0.00000 -0.00002 -0.00002 1.68329 A102 1.89041 0.00000 0.00000 -0.00002 -0.00002 1.89039 A103 1.86941 0.00000 0.00000 -0.00004 -0.00004 1.86937 A104 1.91558 0.00000 0.00000 -0.00001 -0.00001 1.91557 A105 1.94834 0.00000 0.00000 0.00001 0.00001 1.94835 A106 1.93600 0.00000 0.00000 0.00003 0.00003 1.93603 A107 1.90279 0.00000 0.00000 0.00002 0.00002 1.90281 A108 1.86722 0.00000 0.00000 -0.00002 -0.00002 1.86720 A109 1.92933 0.00000 0.00000 0.00002 0.00002 1.92935 A110 1.87468 0.00000 0.00000 -0.00004 -0.00004 1.87464 A111 1.94310 0.00000 0.00000 0.00001 0.00001 1.94310 A112 1.94681 0.00000 0.00000 0.00000 0.00000 1.94681 A113 1.90151 0.00000 0.00000 0.00003 0.00003 1.90154 D1 2.34415 0.00000 0.00000 -0.00013 -0.00013 2.34402 D2 -0.12993 0.00000 0.00000 -0.00010 -0.00010 -0.13003 D3 -2.01613 0.00000 0.00000 -0.00012 -0.00012 -2.01624 D4 -1.95014 0.00000 0.00000 -0.00013 -0.00013 -1.95026 D5 1.85896 0.00000 0.00000 -0.00010 -0.00010 1.85887 D6 -0.02723 0.00000 0.00000 -0.00011 -0.00011 -0.02734 D7 0.19453 0.00000 0.00000 -0.00009 -0.00009 0.19444 D8 -2.27955 0.00000 0.00000 -0.00006 -0.00006 -2.27962 D9 2.11744 0.00000 0.00000 -0.00008 -0.00008 2.11736 D10 1.74096 0.00000 0.00000 -0.00002 -0.00002 1.74094 D11 -1.22116 0.00000 0.00000 0.00003 0.00003 -1.22113 D12 -0.39000 0.00000 0.00000 0.00001 0.00001 -0.38999 D13 2.93108 0.00000 0.00000 0.00005 0.00005 2.93113 D14 -2.42592 0.00000 0.00000 -0.00003 -0.00003 -2.42595 D15 0.89515 0.00000 0.00000 0.00002 0.00002 0.89517 D16 -0.91123 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-2.87023 0.00000 0.00000 -0.00003 -0.00003 -2.87026 D91 -0.87305 0.00000 0.00000 -0.00004 -0.00004 -0.87309 D92 -3.08649 0.00000 0.00000 0.00001 0.00001 -3.08647 D93 -0.84022 0.00000 0.00000 -0.00004 -0.00004 -0.84026 D94 1.15696 0.00000 0.00000 -0.00005 -0.00005 1.15691 D95 -2.22834 0.00000 0.00000 -0.00004 -0.00004 -2.22838 D96 -0.11324 0.00000 0.00000 0.00012 0.00012 -0.11312 D97 1.97717 0.00000 0.00000 0.00008 0.00008 1.97724 D98 0.48414 0.00000 0.00000 0.00002 0.00002 0.48416 D99 2.59925 0.00000 0.00000 0.00017 0.00017 2.59942 D100 -1.59353 0.00000 0.00000 0.00013 0.00013 -1.59340 D101 1.86204 0.00000 0.00000 0.00007 0.00007 1.86211 D102 -2.42979 0.00000 0.00000 0.00013 0.00013 -2.42966 D103 -0.26882 0.00001 0.00000 0.00017 0.00017 -0.26865 D104 -0.88388 0.00000 0.00000 0.00002 0.00002 -0.88386 D105 1.10748 0.00000 0.00000 0.00008 0.00008 1.10756 D106 -3.01474 0.00001 0.00000 0.00012 0.00012 -3.01462 D107 1.41203 0.00000 0.00000 -0.00001 -0.00001 1.41202 D108 -2.77586 0.00000 0.00000 0.00001 0.00001 -2.77585 D109 -0.68234 0.00000 0.00000 0.00000 0.00000 -0.68234 D110 -2.77935 0.00000 0.00000 0.00003 0.00003 -2.77931 D111 -0.68405 0.00000 0.00000 0.00005 0.00005 -0.68400 D112 1.40947 0.00000 0.00000 0.00003 0.00003 1.40950 D113 -0.70062 0.00000 0.00000 0.00007 0.00007 -0.70055 D114 1.39468 0.00000 0.00000 0.00008 0.00008 1.39476 D115 -2.79499 0.00000 0.00000 0.00007 0.00007 -2.79492 D116 -0.98563 0.00000 0.00000 0.00002 0.00002 -0.98560 D117 -3.03068 0.00000 0.00000 -0.00002 -0.00002 -3.03070 D118 1.15500 -0.00001 0.00000 -0.00002 -0.00002 1.15498 D119 0.95702 0.00000 0.00000 -0.00003 -0.00003 0.95699 D120 -1.08804 0.00000 0.00000 -0.00008 -0.00008 -1.08812 D121 3.09765 0.00000 0.00000 -0.00008 -0.00008 3.09757 D122 3.07210 0.00000 0.00000 0.00005 0.00005 3.07215 D123 1.02704 0.00000 0.00000 0.00001 0.00001 1.02705 D124 -1.07046 0.00000 0.00000 0.00000 0.00000 -1.07046 D125 0.14967 0.00000 0.00000 -0.00004 -0.00004 0.14963 D126 -1.97304 0.00000 0.00000 -0.00018 -0.00018 -1.97322 D127 2.21782 0.00000 0.00000 -0.00024 -0.00024 2.21758 D128 -1.94363 0.00000 0.00000 -0.00010 -0.00010 -1.94374 D129 2.21684 0.00000 0.00000 -0.00024 -0.00024 2.21660 D130 0.12452 0.00000 0.00000 -0.00030 -0.00030 0.12422 D131 2.24228 0.00000 0.00000 -0.00006 -0.00006 2.24222 D132 0.11957 0.00000 0.00000 -0.00020 -0.00020 0.11937 D133 -1.97275 0.00000 0.00000 -0.00025 -0.00025 -1.97301 D134 -1.09994 0.00000 0.00000 -0.00009 -0.00009 -1.10003 D135 3.03559 0.00000 0.00000 -0.00004 -0.00004 3.03554 D136 0.99651 0.00000 0.00000 -0.00010 -0.00010 0.99641 D137 1.03057 0.00000 0.00000 -0.00011 -0.00011 1.03046 D138 -1.11708 0.00000 0.00000 -0.00007 -0.00007 -1.11716 D139 3.12703 0.00000 0.00000 -0.00013 -0.00013 3.12690 D140 3.08829 0.00000 0.00000 -0.00011 -0.00011 3.08818 D141 0.94064 0.00000 0.00000 -0.00007 -0.00007 0.94057 D142 -1.09844 0.00000 0.00000 -0.00013 -0.00013 -1.09856 D143 1.37747 0.00000 0.00000 -0.00034 -0.00034 1.37713 D144 -3.09599 0.00000 0.00000 -0.00026 -0.00026 -3.09625 D145 -0.88843 0.00000 0.00000 -0.00033 -0.00033 -0.88877 D146 -2.84231 0.00000 0.00000 -0.00032 -0.00032 -2.84264 D147 -1.03258 0.00000 0.00000 -0.00025 -0.00025 -1.03284 D148 1.17497 0.00000 0.00000 -0.00032 -0.00032 1.17465 D149 -0.71903 0.00000 0.00000 -0.00038 -0.00038 -0.71941 D150 1.09070 0.00000 0.00000 -0.00031 -0.00031 1.09039 D151 -2.98493 0.00000 0.00000 -0.00038 -0.00038 -2.98531 D152 0.91439 0.00000 0.00000 -0.00028 -0.00028 0.91411 D153 3.02104 0.00000 0.00000 -0.00027 -0.00027 3.02077 D154 -1.20584 0.00000 0.00000 -0.00022 -0.00022 -1.20605 D155 -0.99347 0.00000 0.00000 -0.00024 -0.00024 -0.99371 D156 1.11318 0.00000 0.00000 -0.00023 -0.00023 1.11295 D157 -3.11369 0.00000 0.00000 -0.00018 -0.00018 -3.11387 D158 -3.13504 0.00000 0.00000 -0.00025 -0.00025 -3.13528 D159 -1.02839 0.00000 0.00000 -0.00024 -0.00024 -1.02863 D160 1.02792 0.00000 0.00000 -0.00019 -0.00019 1.02774 D161 -2.10045 0.00000 0.00000 -0.00025 -0.00025 -2.10070 D162 1.98264 0.00000 0.00000 -0.00021 -0.00021 1.98244 D163 -0.04286 0.00000 0.00000 -0.00021 -0.00021 -0.04307 D164 2.62083 0.00000 0.00000 0.00020 0.00020 2.62104 D165 -1.56128 0.00000 0.00000 0.00022 0.00022 -1.56106 D166 0.44963 0.00000 0.00000 0.00021 0.00021 0.44984 D167 -0.49240 0.00000 0.00000 0.00013 0.00013 -0.49227 D168 -2.59625 0.00000 0.00000 0.00016 0.00016 -2.59609 D169 1.62357 0.00000 0.00000 0.00016 0.00016 1.62373 D170 -0.81276 0.00000 0.00000 -0.00015 -0.00015 -0.81291 D171 1.30562 0.00000 0.00000 -0.00014 -0.00014 1.30547 D172 -2.90506 0.00000 0.00000 -0.00012 -0.00012 -2.90518 D173 0.86195 0.00000 0.00000 -0.00001 -0.00001 0.86194 D174 -1.24770 0.00000 0.00000 -0.00003 -0.00003 -1.24773 D175 2.90731 0.00000 0.00000 -0.00007 -0.00007 2.90725 D176 2.91595 0.00000 0.00000 -0.00006 -0.00006 2.91589 D177 0.80630 0.00000 0.00000 -0.00008 -0.00008 0.80622 D178 -1.32187 0.00000 0.00000 -0.00012 -0.00012 -1.32199 D179 -1.24137 0.00000 0.00000 0.00000 0.00000 -1.24137 D180 2.93217 0.00000 0.00000 -0.00003 -0.00003 2.93214 D181 0.80400 0.00000 0.00000 -0.00007 -0.00007 0.80393 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000795 0.001800 YES RMS Displacement 0.000170 0.001200 YES Predicted change in Energy=-1.632072D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5905 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0905 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0949 -DE/DX = 0.0 ! ! R4 R(1,8) 1.4994 -DE/DX = 0.0 ! ! R5 R(2,5) 1.5963 -DE/DX = 0.0 ! ! R6 R(2,39) 1.579 -DE/DX = 0.0 ! ! R7 R(2,40) 1.0976 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5755 -DE/DX = 0.0 ! ! R9 R(5,9) 1.5528 -DE/DX = 0.0 ! ! R10 R(5,18) 1.565 -DE/DX = 0.0 ! ! R11 R(6,7) 1.5143 -DE/DX = 0.0 ! ! R12 R(6,11) 1.2243 -DE/DX = 0.0 ! ! R13 R(7,13) 1.0851 -DE/DX = 0.0 ! ! R14 R(7,14) 1.5777 -DE/DX = 0.0 ! ! R15 R(7,38) 1.0981 -DE/DX = 0.0 ! ! R16 R(8,12) 1.3396 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0851 -DE/DX = 0.0 ! ! R18 R(9,51) 1.0907 -DE/DX = 0.0 ! ! R19 R(9,52) 1.0906 -DE/DX = 0.0 ! ! R20 R(9,53) 1.0938 -DE/DX = 0.0 ! ! R21 R(10,17) 1.5271 -DE/DX = 0.0 ! ! R22 R(10,39) 1.5419 -DE/DX = 0.0 ! ! R23 R(10,41) 1.0971 -DE/DX = 0.0 ! ! R24 R(10,42) 1.0929 -DE/DX = 0.0 ! ! R25 R(12,23) 1.5229 -DE/DX = 0.0 ! ! R26 R(12,30) 1.5237 -DE/DX = 0.0 ! ! R27 R(14,16) 1.5529 -DE/DX = 0.0 ! ! R28 R(14,24) 1.0948 -DE/DX = 0.0 ! ! R29 R(14,30) 1.5834 -DE/DX = 0.0 ! ! R30 R(16,23) 1.5668 -DE/DX = 0.0 ! ! R31 R(16,26) 1.0919 -DE/DX = 0.0 ! ! R32 R(16,27) 1.0936 -DE/DX = 0.0 ! ! R33 R(17,18) 1.5254 -DE/DX = 0.0 ! ! R34 R(17,19) 1.0981 -DE/DX = 0.0 ! ! R35 R(17,20) 1.0955 -DE/DX = 0.0 ! ! R36 R(18,21) 1.0934 -DE/DX = 0.0 ! ! R37 R(18,22) 1.0975 -DE/DX = 0.0 ! ! R38 R(23,28) 1.0897 -DE/DX = 0.0 ! ! R39 R(23,29) 1.0961 -DE/DX = 0.0 ! ! R40 R(25,30) 1.551 -DE/DX = 0.0 ! ! R41 R(25,32) 1.0945 -DE/DX = 0.0 ! ! R42 R(25,33) 1.0958 -DE/DX = 0.0 ! ! R43 R(25,34) 1.0903 -DE/DX = 0.0 ! ! R44 R(30,31) 1.5343 -DE/DX = 0.0 ! ! R45 R(31,35) 1.0846 -DE/DX = 0.0 ! ! R46 R(31,36) 1.0951 -DE/DX = 0.0 ! ! R47 R(31,37) 1.0957 -DE/DX = 0.0 ! ! R48 R(39,43) 1.8901 -DE/DX = 0.0 ! ! R49 R(39,44) 1.8757 -DE/DX = 0.0 ! ! R50 R(43,45) 1.8377 -DE/DX = 0.0 ! ! R51 R(44,46) 1.8275 -DE/DX = 0.0 ! ! R52 R(45,46) 1.5227 -DE/DX = 0.0 ! ! R53 R(45,47) 1.094 -DE/DX = 0.0 ! ! R54 R(45,48) 1.093 -DE/DX = 0.0 ! ! R55 R(46,49) 1.093 -DE/DX = 0.0 ! ! R56 R(46,50) 1.0938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.1754 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.401 -DE/DX = 0.0 ! ! A3 A(2,1,8) 114.406 -DE/DX = 0.0 ! ! A4 A(3,1,4) 105.9517 -DE/DX = 0.0 ! ! A5 A(3,1,8) 110.1461 -DE/DX = 0.0 ! ! A6 A(4,1,8) 110.3761 -DE/DX = 0.0 ! ! A7 A(1,2,5) 117.921 -DE/DX = 0.0 ! ! A8 A(1,2,39) 111.9314 -DE/DX = 0.0 ! ! A9 A(1,2,40) 105.1765 -DE/DX = 0.0 ! ! A10 A(5,2,39) 117.9586 -DE/DX = 0.0 ! ! A11 A(5,2,40) 99.8761 -DE/DX = 0.0 ! ! A12 A(39,2,40) 100.3659 -DE/DX = 0.0 ! ! A13 A(2,5,6) 122.4596 -DE/DX = 0.0 ! ! A14 A(2,5,9) 107.1894 -DE/DX = 0.0 ! ! A15 A(2,5,18) 110.0482 -DE/DX = 0.0 ! ! A16 A(6,5,9) 106.636 -DE/DX = 0.0 ! ! A17 A(6,5,18) 103.9398 -DE/DX = 0.0 ! ! A18 A(9,5,18) 105.3631 -DE/DX = 0.0 ! ! A19 A(5,6,7) 123.438 -DE/DX = 0.0 ! ! A20 A(5,6,11) 117.1451 -DE/DX = 0.0 ! ! A21 A(7,6,11) 118.924 -DE/DX = 0.0 ! ! A22 A(6,7,13) 107.9277 -DE/DX = 0.0 ! ! A23 A(6,7,14) 121.903 -DE/DX = 0.0 ! ! A24 A(6,7,38) 105.1311 -DE/DX = 0.0 ! ! A25 A(13,7,14) 108.1017 -DE/DX = 0.0 ! ! A26 A(13,7,38) 106.3832 -DE/DX = 0.0 ! ! A27 A(14,7,38) 106.4201 -DE/DX = 0.0 ! ! A28 A(1,8,12) 127.3628 -DE/DX = 0.0 ! ! A29 A(1,8,15) 115.2416 -DE/DX = 0.0 ! ! A30 A(12,8,15) 116.6528 -DE/DX = 0.0 ! ! A31 A(5,9,51) 112.6618 -DE/DX = 0.0 ! ! A32 A(5,9,52) 109.8548 -DE/DX = 0.0 ! ! A33 A(5,9,53) 109.8932 -DE/DX = 0.0 ! ! A34 A(51,9,52) 107.8515 -DE/DX = 0.0 ! ! A35 A(51,9,53) 107.8568 -DE/DX = 0.0 ! ! A36 A(52,9,53) 108.6122 -DE/DX = 0.0 ! ! A37 A(17,10,39) 111.6733 -DE/DX = 0.0 ! ! A38 A(17,10,41) 108.3033 -DE/DX = 0.0 ! ! A39 A(17,10,42) 112.0892 -DE/DX = 0.0 ! ! A40 A(39,10,41) 108.2668 -DE/DX = 0.0 ! ! A41 A(39,10,42) 109.2127 -DE/DX = 0.0 ! ! A42 A(41,10,42) 107.1166 -DE/DX = 0.0 ! ! A43 A(8,12,23) 127.678 -DE/DX = 0.0 ! ! A44 A(8,12,30) 121.3122 -DE/DX = 0.0 ! ! A45 A(23,12,30) 106.2655 -DE/DX = 0.0 ! ! A46 A(7,14,16) 103.375 -DE/DX = 0.0 ! ! A47 A(7,14,24) 110.4468 -DE/DX = 0.0 ! ! A48 A(7,14,30) 116.5351 -DE/DX = 0.0 ! ! A49 A(16,14,24) 113.8548 -DE/DX = 0.0 ! ! A50 A(16,14,30) 101.2889 -DE/DX = 0.0 ! ! A51 A(24,14,30) 110.9189 -DE/DX = 0.0 ! ! A52 A(14,16,23) 102.2606 -DE/DX = 0.0 ! ! A53 A(14,16,26) 111.8649 -DE/DX = 0.0 ! ! A54 A(14,16,27) 111.8469 -DE/DX = 0.0 ! ! A55 A(23,16,26) 112.0288 -DE/DX = 0.0 ! ! A56 A(23,16,27) 111.9911 -DE/DX = 0.0 ! ! A57 A(26,16,27) 106.9455 -DE/DX = 0.0 ! ! A58 A(10,17,18) 108.3508 -DE/DX = 0.0 ! ! A59 A(10,17,19) 110.7485 -DE/DX = 0.0 ! ! A60 A(10,17,20) 109.8206 -DE/DX = 0.0 ! ! A61 A(18,17,19) 111.4073 -DE/DX = 0.0 ! ! A62 A(18,17,20) 109.9531 -DE/DX = 0.0 ! ! A63 A(19,17,20) 106.5543 -DE/DX = 0.0 ! ! A64 A(5,18,17) 114.2947 -DE/DX = 0.0 ! ! A65 A(5,18,21) 107.9452 -DE/DX = 0.0 ! ! A66 A(5,18,22) 107.937 -DE/DX = 0.0 ! ! A67 A(17,18,21) 111.8652 -DE/DX = 0.0 ! ! A68 A(17,18,22) 107.9844 -DE/DX = 0.0 ! ! A69 A(21,18,22) 106.4648 -DE/DX = 0.0 ! ! A70 A(12,23,16) 103.5324 -DE/DX = 0.0 ! ! A71 A(12,23,28) 112.6444 -DE/DX = 0.0 ! ! A72 A(12,23,29) 110.3713 -DE/DX = 0.0 ! ! A73 A(16,23,28) 111.9967 -DE/DX = 0.0 ! ! A74 A(16,23,29) 111.1616 -DE/DX = 0.0 ! ! A75 A(28,23,29) 107.1921 -DE/DX = 0.0 ! ! A76 A(30,25,32) 109.3586 -DE/DX = 0.0 ! ! A77 A(30,25,33) 110.2705 -DE/DX = 0.0 ! ! A78 A(30,25,34) 114.3801 -DE/DX = 0.0 ! ! A79 A(32,25,33) 107.6807 -DE/DX = 0.0 ! ! A80 A(32,25,34) 107.1213 -DE/DX = 0.0 ! ! A81 A(33,25,34) 107.7818 -DE/DX = 0.0 ! ! A82 A(12,30,14) 93.5452 -DE/DX = 0.0 ! ! A83 A(12,30,25) 113.9511 -DE/DX = 0.0 ! ! A84 A(12,30,31) 117.0657 -DE/DX = 0.0 ! ! A85 A(14,30,25) 110.3222 -DE/DX = 0.0 ! ! A86 A(14,30,31) 116.3607 -DE/DX = 0.0 ! ! A87 A(25,30,31) 105.5555 -DE/DX = 0.0 ! ! A88 A(30,31,35) 114.6627 -DE/DX = 0.0 ! ! A89 A(30,31,36) 109.6218 -DE/DX = 0.0 ! ! A90 A(30,31,37) 109.6345 -DE/DX = 0.0 ! ! A91 A(35,31,36) 107.2733 -DE/DX = 0.0 ! ! A92 A(35,31,37) 107.8639 -DE/DX = 0.0 ! ! A93 A(36,31,37) 107.5279 -DE/DX = 0.0 ! ! A94 A(2,39,10) 111.7821 -DE/DX = 0.0 ! ! A95 A(2,39,43) 116.3095 -DE/DX = 0.0 ! ! A96 A(2,39,44) 106.2145 -DE/DX = 0.0 ! ! A97 A(10,39,43) 107.385 -DE/DX = 0.0 ! ! A98 A(10,39,44) 108.6195 -DE/DX = 0.0 ! ! A99 A(43,39,44) 106.1787 -DE/DX = 0.0 ! ! A100 A(39,43,45) 98.922 -DE/DX = 0.0 ! ! A101 A(39,44,46) 96.4464 -DE/DX = 0.0 ! ! A102 A(43,45,46) 108.3127 -DE/DX = 0.0 ! ! A103 A(43,45,47) 107.1094 -DE/DX = 0.0 ! ! A104 A(43,45,48) 109.7546 -DE/DX = 0.0 ! ! A105 A(46,45,47) 111.6315 -DE/DX = 0.0 ! ! A106 A(46,45,48) 110.9246 -DE/DX = 0.0 ! ! A107 A(47,45,48) 109.0218 -DE/DX = 0.0 ! ! A108 A(44,46,45) 106.984 -DE/DX = 0.0 ! ! A109 A(44,46,49) 110.5422 -DE/DX = 0.0 ! ! A110 A(44,46,50) 107.4111 -DE/DX = 0.0 ! ! A111 A(45,46,49) 111.3312 -DE/DX = 0.0 ! ! A112 A(45,46,50) 111.5441 -DE/DX = 0.0 ! ! A113 A(49,46,50) 108.9485 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 134.3101 -DE/DX = 0.0 ! ! D2 D(3,1,2,39) -7.4445 -DE/DX = 0.0 ! ! D3 D(3,1,2,40) -115.5155 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -111.7346 -DE/DX = 0.0 ! ! D5 D(4,1,2,39) 106.5108 -DE/DX = 0.0 ! ! D6 D(4,1,2,40) -1.5602 -DE/DX = 0.0 ! ! D7 D(8,1,2,5) 11.1458 -DE/DX = 0.0 ! ! D8 D(8,1,2,39) -130.6087 -DE/DX = 0.0 ! ! D9 D(8,1,2,40) 121.3202 -DE/DX = 0.0 ! ! D10 D(2,1,8,12) 99.7495 -DE/DX = 0.0 ! ! D11 D(2,1,8,15) -69.967 -DE/DX = 0.0 ! ! D12 D(3,1,8,12) -22.3452 -DE/DX = 0.0 ! ! D13 D(3,1,8,15) 167.9383 -DE/DX = 0.0 ! ! D14 D(4,1,8,12) -138.9951 -DE/DX = 0.0 ! ! D15 D(4,1,8,15) 51.2884 -DE/DX = 0.0 ! ! D16 D(1,2,5,6) -52.2096 -DE/DX = 0.0 ! ! D17 D(1,2,5,9) 71.2902 -DE/DX = 0.0 ! ! D18 D(1,2,5,18) -174.6244 -DE/DX = 0.0 ! ! D19 D(39,2,5,6) 87.2405 -DE/DX = 0.0 ! ! D20 D(39,2,5,9) -149.2597 -DE/DX = 0.0 ! ! D21 D(39,2,5,18) -35.1743 -DE/DX = 0.0 ! ! D22 D(40,2,5,6) -165.351 -DE/DX = 0.0 ! ! D23 D(40,2,5,9) -41.8512 -DE/DX = 0.0 ! ! D24 D(40,2,5,18) 72.2342 -DE/DX = 0.0 ! ! D25 D(1,2,39,10) -179.8271 -DE/DX = 0.0 ! ! D26 D(1,2,39,43) 56.3569 -DE/DX = 0.0 ! ! D27 D(1,2,39,44) -61.5146 -DE/DX = 0.0 ! ! D28 D(5,2,39,10) 38.4341 -DE/DX = 0.0 ! ! D29 D(5,2,39,43) -85.3819 -DE/DX = 0.0 ! ! D30 D(5,2,39,44) 156.7466 -DE/DX = 0.0 ! ! D31 D(40,2,39,10) -68.6932 -DE/DX = 0.0 ! ! D32 D(40,2,39,43) 167.4908 -DE/DX = 0.0 ! ! D33 D(40,2,39,44) 49.6193 -DE/DX = 0.0 ! ! D34 D(2,5,6,7) -24.0658 -DE/DX = 0.0 ! ! D35 D(2,5,6,11) 164.0905 -DE/DX = 0.0 ! ! D36 D(9,5,6,7) -147.8187 -DE/DX = 0.0 ! ! D37 D(9,5,6,11) 40.3377 -DE/DX = 0.0 ! ! D38 D(18,5,6,7) 101.1386 -DE/DX = 0.0 ! ! D39 D(18,5,6,11) -70.7051 -DE/DX = 0.0 ! ! D40 D(2,5,9,51) -64.069 -DE/DX = 0.0 ! ! D41 D(2,5,9,52) 175.6685 -DE/DX = 0.0 ! ! D42 D(2,5,9,53) 56.2269 -DE/DX = 0.0 ! ! D43 D(6,5,9,51) 68.6789 -DE/DX = 0.0 ! ! D44 D(6,5,9,52) -51.5836 -DE/DX = 0.0 ! ! D45 D(6,5,9,53) -171.0252 -DE/DX = 0.0 ! ! D46 D(18,5,9,51) 178.7289 -DE/DX = 0.0 ! ! D47 D(18,5,9,52) 58.4664 -DE/DX = 0.0 ! ! D48 D(18,5,9,53) -60.9751 -DE/DX = 0.0 ! ! D49 D(2,5,18,17) 47.3815 -DE/DX = 0.0 ! ! D50 D(2,5,18,21) 172.5301 -DE/DX = 0.0 ! ! D51 D(2,5,18,22) -72.7631 -DE/DX = 0.0 ! ! D52 D(6,5,18,17) -85.4027 -DE/DX = 0.0 ! ! D53 D(6,5,18,21) 39.7458 -DE/DX = 0.0 ! ! D54 D(6,5,18,22) 154.4526 -DE/DX = 0.0 ! ! D55 D(9,5,18,17) 162.6282 -DE/DX = 0.0 ! ! D56 D(9,5,18,21) -72.2233 -DE/DX = 0.0 ! ! D57 D(9,5,18,22) 42.4835 -DE/DX = 0.0 ! ! D58 D(5,6,7,13) 0.2545 -DE/DX = 0.0 ! ! D59 D(5,6,7,14) 126.1329 -DE/DX = 0.0 ! ! D60 D(5,6,7,38) -112.9854 -DE/DX = 0.0 ! ! D61 D(11,6,7,13) 171.9613 -DE/DX = 0.0 ! ! D62 D(11,6,7,14) -62.1603 -DE/DX = 0.0 ! ! D63 D(11,6,7,38) 58.7213 -DE/DX = 0.0 ! ! D64 D(6,7,14,16) -146.9524 -DE/DX = 0.0 ! ! D65 D(6,7,14,24) 90.887 -DE/DX = 0.0 ! ! D66 D(6,7,14,30) -36.8538 -DE/DX = 0.0 ! ! D67 D(13,7,14,16) -21.1523 -DE/DX = 0.0 ! ! D68 D(13,7,14,24) -143.313 -DE/DX = 0.0 ! ! D69 D(13,7,14,30) 88.9463 -DE/DX = 0.0 ! ! D70 D(38,7,14,16) 92.7824 -DE/DX = 0.0 ! ! D71 D(38,7,14,24) -29.3782 -DE/DX = 0.0 ! ! D72 D(38,7,14,30) -157.119 -DE/DX = 0.0 ! ! D73 D(1,8,12,23) 6.2399 -DE/DX = 0.0 ! ! D74 D(1,8,12,30) -145.8883 -DE/DX = 0.0 ! ! D75 D(15,8,12,23) 175.8311 -DE/DX = 0.0 ! ! D76 D(15,8,12,30) 23.7028 -DE/DX = 0.0 ! ! D77 D(39,10,17,18) 64.5896 -DE/DX = 0.0 ! ! D78 D(39,10,17,19) -57.882 -DE/DX = 0.0 ! ! D79 D(39,10,17,20) -175.2959 -DE/DX = 0.0 ! ! D80 D(41,10,17,18) -54.5353 -DE/DX = 0.0 ! ! D81 D(41,10,17,19) -177.007 -DE/DX = 0.0 ! ! D82 D(41,10,17,20) 65.5791 -DE/DX = 0.0 ! ! D83 D(42,10,17,18) -172.4919 -DE/DX = 0.0 ! ! D84 D(42,10,17,19) 65.0365 -DE/DX = 0.0 ! ! D85 D(42,10,17,20) -52.3775 -DE/DX = 0.0 ! ! D86 D(17,10,39,2) -52.3002 -DE/DX = 0.0 ! ! D87 D(17,10,39,43) 76.4011 -DE/DX = 0.0 ! ! D88 D(17,10,39,44) -169.1688 -DE/DX = 0.0 ! ! D89 D(41,10,39,2) 66.8464 -DE/DX = 0.0 ! ! D90 D(41,10,39,43) -164.4523 -DE/DX = 0.0 ! ! D91 D(41,10,39,44) -50.0222 -DE/DX = 0.0 ! ! D92 D(42,10,39,2) -176.8426 -DE/DX = 0.0 ! ! D93 D(42,10,39,43) -48.1413 -DE/DX = 0.0 ! ! D94 D(42,10,39,44) 66.2888 -DE/DX = 0.0 ! ! D95 D(8,12,23,16) -127.6747 -DE/DX = 0.0 ! ! D96 D(8,12,23,28) -6.488 -DE/DX = 0.0 ! ! D97 D(8,12,23,29) 113.2833 -DE/DX = 0.0 ! ! D98 D(30,12,23,16) 27.7395 -DE/DX = 0.0 ! ! D99 D(30,12,23,28) 148.9262 -DE/DX = 0.0 ! ! D100 D(30,12,23,29) -91.3025 -DE/DX = 0.0 ! ! D101 D(8,12,30,14) 106.687 -DE/DX = 0.0 ! ! D102 D(8,12,30,25) -139.2167 -DE/DX = 0.0 ! ! D103 D(8,12,30,31) -15.4024 -DE/DX = 0.0 ! ! D104 D(23,12,30,14) -50.6426 -DE/DX = 0.0 ! ! D105 D(23,12,30,25) 63.4537 -DE/DX = 0.0 ! ! D106 D(23,12,30,31) -172.732 -DE/DX = 0.0 ! ! D107 D(7,14,16,23) 80.9034 -DE/DX = 0.0 ! ! D108 D(7,14,16,26) -159.0448 -DE/DX = 0.0 ! ! D109 D(7,14,16,27) -39.0952 -DE/DX = 0.0 ! ! D110 D(24,14,16,23) -159.2447 -DE/DX = 0.0 ! ! D111 D(24,14,16,26) -39.1929 -DE/DX = 0.0 ! ! D112 D(24,14,16,27) 80.7567 -DE/DX = 0.0 ! ! D113 D(30,14,16,23) -40.1425 -DE/DX = 0.0 ! ! D114 D(30,14,16,26) 79.9093 -DE/DX = 0.0 ! ! D115 D(30,14,16,27) -160.1411 -DE/DX = 0.0 ! ! D116 D(7,14,30,12) -56.4723 -DE/DX = 0.0 ! ! D117 D(7,14,30,25) -173.6453 -DE/DX = 0.0 ! ! D118 D(7,14,30,31) 66.1768 -DE/DX = 0.0 ! ! D119 D(16,14,30,12) 54.8332 -DE/DX = 0.0 ! ! D120 D(16,14,30,25) -62.3398 -DE/DX = 0.0 ! ! D121 D(16,14,30,31) 177.4822 -DE/DX = 0.0 ! ! D122 D(24,14,30,12) 176.0181 -DE/DX = 0.0 ! ! D123 D(24,14,30,25) 58.8451 -DE/DX = 0.0 ! ! D124 D(24,14,30,31) -61.3328 -DE/DX = 0.0 ! ! D125 D(14,16,23,12) 8.5755 -DE/DX = 0.0 ! ! D126 D(14,16,23,28) -113.0469 -DE/DX = 0.0 ! ! D127 D(14,16,23,29) 127.0717 -DE/DX = 0.0 ! ! D128 D(26,16,23,12) -111.3619 -DE/DX = 0.0 ! ! D129 D(26,16,23,28) 127.0157 -DE/DX = 0.0 ! ! D130 D(26,16,23,29) 7.1343 -DE/DX = 0.0 ! ! D131 D(27,16,23,12) 128.4734 -DE/DX = 0.0 ! ! D132 D(27,16,23,28) 6.851 -DE/DX = 0.0 ! ! D133 D(27,16,23,29) -113.0304 -DE/DX = 0.0 ! ! D134 D(10,17,18,5) -63.0222 -DE/DX = 0.0 ! ! D135 D(10,17,18,21) 173.9264 -DE/DX = 0.0 ! ! D136 D(10,17,18,22) 57.096 -DE/DX = 0.0 ! ! D137 D(19,17,18,5) 59.0473 -DE/DX = 0.0 ! ! D138 D(19,17,18,21) -64.0041 -DE/DX = 0.0 ! ! D139 D(19,17,18,22) 179.1655 -DE/DX = 0.0 ! ! D140 D(20,17,18,5) 176.9461 -DE/DX = 0.0 ! ! D141 D(20,17,18,21) 53.8946 -DE/DX = 0.0 ! ! D142 D(20,17,18,22) -62.9357 -DE/DX = 0.0 ! ! D143 D(32,25,30,12) 78.9231 -DE/DX = 0.0 ! ! D144 D(32,25,30,14) -177.387 -DE/DX = 0.0 ! ! D145 D(32,25,30,31) -50.9036 -DE/DX = 0.0 ! ! D146 D(33,25,30,12) -162.8525 -DE/DX = 0.0 ! ! D147 D(33,25,30,14) -59.1626 -DE/DX = 0.0 ! ! D148 D(33,25,30,31) 67.3209 -DE/DX = 0.0 ! ! D149 D(34,25,30,12) -41.1972 -DE/DX = 0.0 ! ! D150 D(34,25,30,14) 62.4927 -DE/DX = 0.0 ! ! D151 D(34,25,30,31) -171.0239 -DE/DX = 0.0 ! ! D152 D(12,30,31,35) 52.3906 -DE/DX = 0.0 ! ! D153 D(12,30,31,36) 173.0926 -DE/DX = 0.0 ! ! D154 D(12,30,31,37) -69.0893 -DE/DX = 0.0 ! ! D155 D(14,30,31,35) -56.9214 -DE/DX = 0.0 ! ! D156 D(14,30,31,36) 63.7806 -DE/DX = 0.0 ! ! D157 D(14,30,31,37) -178.4013 -DE/DX = 0.0 ! ! D158 D(25,30,31,35) -179.6245 -DE/DX = 0.0 ! ! D159 D(25,30,31,36) -58.9225 -DE/DX = 0.0 ! ! D160 D(25,30,31,37) 58.8957 -DE/DX = 0.0 ! ! D161 D(2,39,43,45) -120.3467 -DE/DX = 0.0 ! ! D162 D(10,39,43,45) 113.5971 -DE/DX = 0.0 ! ! D163 D(44,39,43,45) -2.4555 -DE/DX = 0.0 ! ! D164 D(2,39,44,46) 150.1628 -DE/DX = 0.0 ! ! D165 D(10,39,44,46) -89.4548 -DE/DX = 0.0 ! ! D166 D(43,39,44,46) 25.7618 -DE/DX = 0.0 ! ! D167 D(39,43,45,46) -28.2127 -DE/DX = 0.0 ! ! D168 D(39,43,45,47) -148.7539 -DE/DX = 0.0 ! ! D169 D(39,43,45,48) 93.0239 -DE/DX = 0.0 ! ! D170 D(39,44,46,45) -46.5678 -DE/DX = 0.0 ! ! D171 D(39,44,46,49) 74.8063 -DE/DX = 0.0 ! ! D172 D(39,44,46,50) -166.4475 -DE/DX = 0.0 ! ! D173 D(43,45,46,44) 49.3861 -DE/DX = 0.0 ! ! D174 D(43,45,46,49) -71.4881 -DE/DX = 0.0 ! ! D175 D(43,45,46,50) 166.5768 -DE/DX = 0.0 ! ! D176 D(47,45,46,44) 167.0717 -DE/DX = 0.0 ! ! D177 D(47,45,46,49) 46.1974 -DE/DX = 0.0 ! ! D178 D(47,45,46,50) -75.7376 -DE/DX = 0.0 ! ! D179 D(48,45,46,44) -71.125 -DE/DX = 0.0 ! ! D180 D(48,45,46,49) 168.0008 -DE/DX = 0.0 ! ! 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MEN ARE MORTAL; BUT IDEAS ARE IMMORTAL. -- WALTER LIPPMANN Job cpu time: 0 days 8 hours 13 minutes 55.9 seconds. File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 01:06:04 2014.