Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83118/Gau-4125.inp" -scrdir="/home/scan-user-1/run/83118/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 4126. 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 18-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5758733.cx1b/rwf ---------------------------------------------------------------------- #n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiri calDispersion=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 O 5.84477 0.49799 -0.43032 C 3.89319 1.89368 -0.50042 C 3.94932 3.2891 0.21069 C 2.625 -0.22556 1.32961 C 6.52529 3.54726 0.01917 C 5.28627 5.18678 1.34928 C 5.28267 3.69892 0.90854 C 4.69458 0.67243 0.00206 C 4.07688 -0.45377 0.88485 C 2.05423 -1.34446 2.20042 C 2.92957 -1.65042 3.4132 C 4.41339 -1.9339 3.08024 C 5.01417 -0.7879 2.15564 C 5.39051 0.46215 3.05724 C 5.84938 1.69392 2.33652 C 5.08719 2.77709 2.10664 C 3.6849 3.00192 2.62663 C 2.91235 3.36071 1.35598 H 5.97524 -1.14545 1.75525 C 4.05715 -1.61717 -0.15784 S 5.27572 -2.09644 4.73416 C 5.07414 -3.87635 4.92786 C 5.46341 -4.4812 3.60276 S 4.54948 -3.62277 2.29736 H 4.2779 2.06025 -1.51843 H 2.85399 1.59386 -0.66803 H 3.67521 4.03869 -0.54406 H 2.54687 0.69532 1.89762 H 1.9685 -0.09989 0.45995 H 7.43496 3.80158 0.57641 H 6.46547 4.22462 -0.84124 H 6.67875 2.55292 -0.38583 H 6.19629 5.41848 1.91597 H 4.44232 5.47266 1.98288 H 5.25829 5.84777 0.47494 H 1.89186 -2.25243 1.61115 H 1.05917 -1.043 2.55111 H 2.47627 -2.48621 3.96362 H 2.859 -0.7833 4.08439 H 6.23635 0.19281 3.70162 H 4.56657 0.69442 3.73633 H 6.80292 1.5832 1.81945 H 3.67392 3.83549 3.33772 H 3.23648 2.15636 3.14508 H 2.04824 2.711 1.19025 H 2.50937 4.37733 1.44402 H 3.67413 -1.26768 -1.12626 H 3.41391 -2.4524 0.11862 H 5.06581 -2.00697 -0.33961 H 4.03876 -4.10857 5.19919 H 5.72082 -4.24033 5.73163 H 5.2224 -5.54823 3.57595 H 6.53806 -4.38186 3.41263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2411 estimate D2E/DX2 ! ! R2 R(2,3) 1.5672 estimate D2E/DX2 ! ! R3 R(2,8) 1.5447 estimate D2E/DX2 ! ! R4 R(2,25) 1.101 estimate D2E/DX2 ! ! R5 R(2,26) 1.0945 estimate D2E/DX2 ! ! R6 R(3,7) 1.5597 estimate D2E/DX2 ! ! R7 R(3,18) 1.5466 estimate D2E/DX2 ! ! R8 R(3,27) 1.0985 estimate D2E/DX2 ! ! R9 R(4,9) 1.5355 estimate D2E/DX2 ! ! R10 R(4,10) 1.5284 estimate D2E/DX2 ! ! R11 R(4,28) 1.0848 estimate D2E/DX2 ! ! R12 R(4,29) 1.0969 estimate D2E/DX2 ! ! R13 R(5,7) 1.5356 estimate D2E/DX2 ! ! R14 R(5,30) 1.0967 estimate D2E/DX2 ! ! R15 R(5,31) 1.0967 estimate D2E/DX2 ! ! R16 R(5,32) 1.0846 estimate D2E/DX2 ! ! R17 R(6,7) 1.5518 estimate D2E/DX2 ! ! R18 R(6,33) 1.0968 estimate D2E/DX2 ! ! R19 R(6,34) 1.0934 estimate D2E/DX2 ! ! R20 R(6,35) 1.0964 estimate D2E/DX2 ! ! R21 R(7,16) 1.5243 estimate D2E/DX2 ! ! R22 R(8,9) 1.5586 estimate D2E/DX2 ! ! R23 R(9,13) 1.614 estimate D2E/DX2 ! ! R24 R(9,20) 1.5624 estimate D2E/DX2 ! ! R25 R(10,11) 1.5267 estimate D2E/DX2 ! ! R26 R(10,36) 1.0945 estimate D2E/DX2 ! ! R27 R(10,37) 1.0973 estimate D2E/DX2 ! ! R28 R(11,12) 1.5469 estimate D2E/DX2 ! ! R29 R(11,38) 1.0986 estimate D2E/DX2 ! ! R30 R(11,39) 1.0988 estimate D2E/DX2 ! ! R31 R(12,13) 1.5903 estimate D2E/DX2 ! ! R32 R(12,21) 1.8723 estimate D2E/DX2 ! ! R33 R(12,24) 1.8665 estimate D2E/DX2 ! ! R34 R(13,14) 1.5865 estimate D2E/DX2 ! ! R35 R(13,19) 1.1008 estimate D2E/DX2 ! ! R36 R(14,15) 1.4991 estimate D2E/DX2 ! ! R37 R(14,40) 1.0969 estimate D2E/DX2 ! ! R38 R(14,41) 1.0927 estimate D2E/DX2 ! ! R39 R(15,16) 1.3443 estimate D2E/DX2 ! ! R40 R(15,42) 1.0903 estimate D2E/DX2 ! ! R41 R(16,17) 1.5124 estimate D2E/DX2 ! ! R42 R(17,18) 1.5297 estimate D2E/DX2 ! ! R43 R(17,43) 1.0957 estimate D2E/DX2 ! ! R44 R(17,44) 1.0885 estimate D2E/DX2 ! ! R45 R(18,45) 1.0937 estimate D2E/DX2 ! ! R46 R(18,46) 1.0971 estimate D2E/DX2 ! ! R47 R(20,47) 1.0985 estimate D2E/DX2 ! ! R48 R(20,48) 1.0899 estimate D2E/DX2 ! ! R49 R(20,49) 1.0965 estimate D2E/DX2 ! ! R50 R(21,22) 1.8017 estimate D2E/DX2 ! ! R51 R(22,23) 1.5077 estimate D2E/DX2 ! ! R52 R(22,50) 1.0952 estimate D2E/DX2 ! ! R53 R(22,51) 1.0939 estimate D2E/DX2 ! ! R54 R(23,24) 1.81 estimate D2E/DX2 ! ! R55 R(23,52) 1.0942 estimate D2E/DX2 ! ! R56 R(23,53) 1.0959 estimate D2E/DX2 ! ! A1 A(3,2,8) 122.532 estimate D2E/DX2 ! ! A2 A(3,2,25) 105.8035 estimate D2E/DX2 ! ! A3 A(3,2,26) 110.3288 estimate D2E/DX2 ! ! A4 A(8,2,25) 103.8342 estimate D2E/DX2 ! ! A5 A(8,2,26) 109.0156 estimate D2E/DX2 ! ! A6 A(25,2,26) 103.3927 estimate D2E/DX2 ! ! A7 A(2,3,7) 117.8779 estimate D2E/DX2 ! ! A8 A(2,3,18) 110.6842 estimate D2E/DX2 ! ! A9 A(2,3,27) 106.6723 estimate D2E/DX2 ! ! A10 A(7,3,18) 103.2779 estimate D2E/DX2 ! ! A11 A(7,3,27) 109.9641 estimate D2E/DX2 ! ! A12 A(18,3,27) 108.0523 estimate D2E/DX2 ! ! A13 A(9,4,10) 114.1624 estimate D2E/DX2 ! ! A14 A(9,4,28) 110.2384 estimate D2E/DX2 ! ! A15 A(9,4,29) 110.6893 estimate D2E/DX2 ! ! A16 A(10,4,28) 107.2314 estimate D2E/DX2 ! ! A17 A(10,4,29) 108.1856 estimate D2E/DX2 ! ! A18 A(28,4,29) 105.9493 estimate D2E/DX2 ! ! A19 A(7,5,30) 110.7342 estimate D2E/DX2 ! ! A20 A(7,5,31) 110.4415 estimate D2E/DX2 ! ! A21 A(7,5,32) 114.9177 estimate D2E/DX2 ! ! A22 A(30,5,31) 107.4974 estimate D2E/DX2 ! ! A23 A(30,5,32) 106.5579 estimate D2E/DX2 ! ! A24 A(31,5,32) 106.3205 estimate D2E/DX2 ! ! A25 A(7,6,33) 110.5623 estimate D2E/DX2 ! ! A26 A(7,6,34) 114.425 estimate D2E/DX2 ! ! A27 A(7,6,35) 110.5776 estimate D2E/DX2 ! ! A28 A(33,6,34) 106.6062 estimate D2E/DX2 ! ! A29 A(33,6,35) 107.8087 estimate D2E/DX2 ! ! A30 A(34,6,35) 106.5463 estimate D2E/DX2 ! ! A31 A(3,7,5) 113.9963 estimate D2E/DX2 ! ! A32 A(3,7,6) 112.3949 estimate D2E/DX2 ! ! A33 A(3,7,16) 94.7692 estimate D2E/DX2 ! ! A34 A(5,7,6) 104.9108 estimate D2E/DX2 ! ! A35 A(5,7,16) 119.9523 estimate D2E/DX2 ! ! A36 A(6,7,16) 110.9105 estimate D2E/DX2 ! ! A37 A(1,8,2) 118.5932 estimate D2E/DX2 ! ! A38 A(1,8,9) 117.5846 estimate D2E/DX2 ! ! A39 A(2,8,9) 123.3603 estimate D2E/DX2 ! ! A40 A(4,9,8) 115.5563 estimate D2E/DX2 ! ! A41 A(4,9,13) 110.5973 estimate D2E/DX2 ! ! A42 A(4,9,20) 106.9793 estimate D2E/DX2 ! ! A43 A(8,9,13) 111.4316 estimate D2E/DX2 ! ! A44 A(8,9,20) 99.5004 estimate D2E/DX2 ! ! A45 A(13,9,20) 112.2488 estimate D2E/DX2 ! ! A46 A(4,10,11) 112.6566 estimate D2E/DX2 ! ! A47 A(4,10,36) 110.8514 estimate D2E/DX2 ! ! A48 A(4,10,37) 108.6401 estimate D2E/DX2 ! ! A49 A(11,10,36) 110.2729 estimate D2E/DX2 ! ! A50 A(11,10,37) 108.7312 estimate D2E/DX2 ! ! A51 A(36,10,37) 105.3933 estimate D2E/DX2 ! ! A52 A(10,11,12) 114.5649 estimate D2E/DX2 ! ! A53 A(10,11,38) 108.2938 estimate D2E/DX2 ! ! A54 A(10,11,39) 106.8742 estimate D2E/DX2 ! ! A55 A(12,11,38) 111.3584 estimate D2E/DX2 ! ! A56 A(12,11,39) 109.7366 estimate D2E/DX2 ! ! A57 A(38,11,39) 105.5345 estimate D2E/DX2 ! ! A58 A(11,12,13) 110.8209 estimate D2E/DX2 ! ! A59 A(11,12,21) 105.5192 estimate D2E/DX2 ! ! A60 A(11,12,24) 109.0285 estimate D2E/DX2 ! ! A61 A(13,12,21) 113.7124 estimate D2E/DX2 ! ! A62 A(13,12,24) 112.373 estimate D2E/DX2 ! ! A63 A(21,12,24) 104.9744 estimate D2E/DX2 ! ! A64 A(9,13,12) 112.8024 estimate D2E/DX2 ! ! A65 A(9,13,14) 114.9653 estimate D2E/DX2 ! ! A66 A(9,13,19) 106.73 estimate D2E/DX2 ! ! A67 A(12,13,14) 109.0861 estimate D2E/DX2 ! ! A68 A(12,13,19) 107.8918 estimate D2E/DX2 ! ! A69 A(14,13,19) 104.8041 estimate D2E/DX2 ! ! A70 A(13,14,15) 116.5388 estimate D2E/DX2 ! ! A71 A(13,14,40) 108.8615 estimate D2E/DX2 ! ! A72 A(13,14,41) 109.986 estimate D2E/DX2 ! ! A73 A(15,14,40) 104.3682 estimate D2E/DX2 ! ! A74 A(15,14,41) 110.7899 estimate D2E/DX2 ! ! A75 A(40,14,41) 105.5783 estimate D2E/DX2 ! ! A76 A(14,15,16) 124.8024 estimate D2E/DX2 ! ! A77 A(14,15,42) 114.3462 estimate D2E/DX2 ! ! A78 A(16,15,42) 119.774 estimate D2E/DX2 ! ! A79 A(7,16,15) 123.2987 estimate D2E/DX2 ! ! A80 A(7,16,17) 107.4125 estimate D2E/DX2 ! ! A81 A(15,16,17) 125.9235 estimate D2E/DX2 ! ! A82 A(16,17,18) 102.5642 estimate D2E/DX2 ! ! A83 A(16,17,43) 110.2129 estimate D2E/DX2 ! ! A84 A(16,17,44) 115.4832 estimate D2E/DX2 ! ! A85 A(18,17,43) 110.828 estimate D2E/DX2 ! ! A86 A(18,17,44) 111.7016 estimate D2E/DX2 ! ! A87 A(43,17,44) 106.1246 estimate D2E/DX2 ! ! A88 A(3,18,17) 105.404 estimate D2E/DX2 ! ! A89 A(3,18,45) 112.9539 estimate D2E/DX2 ! ! A90 A(3,18,46) 110.4013 estimate D2E/DX2 ! ! A91 A(17,18,45) 112.6765 estimate D2E/DX2 ! ! A92 A(17,18,46) 109.6441 estimate D2E/DX2 ! ! A93 A(45,18,46) 105.8076 estimate D2E/DX2 ! ! A94 A(9,20,47) 110.8449 estimate D2E/DX2 ! ! A95 A(9,20,48) 114.1306 estimate D2E/DX2 ! ! A96 A(9,20,49) 111.3285 estimate D2E/DX2 ! ! A97 A(47,20,48) 105.1686 estimate D2E/DX2 ! ! A98 A(47,20,49) 106.7201 estimate D2E/DX2 ! ! A99 A(48,20,49) 108.2116 estimate D2E/DX2 ! ! A100 A(12,21,22) 97.4234 estimate D2E/DX2 ! ! A101 A(21,22,23) 105.839 estimate D2E/DX2 ! ! A102 A(21,22,50) 109.9901 estimate D2E/DX2 ! ! A103 A(21,22,51) 109.971 estimate D2E/DX2 ! ! A104 A(23,22,50) 112.1319 estimate D2E/DX2 ! ! A105 A(23,22,51) 111.0783 estimate D2E/DX2 ! ! A106 A(50,22,51) 107.8343 estimate D2E/DX2 ! ! A107 A(22,23,24) 108.2535 estimate D2E/DX2 ! ! A108 A(22,23,52) 110.846 estimate D2E/DX2 ! ! A109 A(22,23,53) 111.6727 estimate D2E/DX2 ! ! A110 A(24,23,52) 109.4866 estimate D2E/DX2 ! ! A111 A(24,23,53) 109.0888 estimate D2E/DX2 ! ! A112 A(52,23,53) 107.4659 estimate D2E/DX2 ! ! A113 A(12,24,23) 99.407 estimate D2E/DX2 ! ! D1 D(8,2,3,7) 31.8905 estimate D2E/DX2 ! ! D2 D(8,2,3,18) -86.6283 estimate D2E/DX2 ! ! D3 D(8,2,3,27) 156.0592 estimate D2E/DX2 ! ! D4 D(25,2,3,7) -86.4879 estimate D2E/DX2 ! ! D5 D(25,2,3,18) 154.9933 estimate D2E/DX2 ! ! D6 D(25,2,3,27) 37.6807 estimate D2E/DX2 ! ! D7 D(26,2,3,7) 162.3153 estimate D2E/DX2 ! ! D8 D(26,2,3,18) 43.7965 estimate D2E/DX2 ! ! D9 D(26,2,3,27) -73.5161 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -89.4325 estimate D2E/DX2 ! ! D11 D(3,2,8,9) 98.5633 estimate D2E/DX2 ! ! D12 D(25,2,8,1) 29.8917 estimate D2E/DX2 ! ! D13 D(25,2,8,9) -142.1125 estimate D2E/DX2 ! ! D14 D(26,2,8,1) 139.5968 estimate D2E/DX2 ! ! D15 D(26,2,8,9) -32.4073 estimate D2E/DX2 ! ! D16 D(2,3,7,5) 50.6608 estimate D2E/DX2 ! ! D17 D(2,3,7,6) 169.8743 estimate D2E/DX2 ! ! D18 D(2,3,7,16) -75.181 estimate D2E/DX2 ! ! D19 D(18,3,7,5) 173.0316 estimate D2E/DX2 ! ! D20 D(18,3,7,6) -67.755 estimate D2E/DX2 ! ! D21 D(18,3,7,16) 47.1897 estimate D2E/DX2 ! ! D22 D(27,3,7,5) -71.8509 estimate D2E/DX2 ! ! D23 D(27,3,7,6) 47.3626 estimate D2E/DX2 ! ! D24 D(27,3,7,16) 162.3072 estimate D2E/DX2 ! ! D25 D(2,3,18,17) 95.8755 estimate D2E/DX2 ! ! D26 D(2,3,18,45) -27.558 estimate D2E/DX2 ! ! D27 D(2,3,18,46) -145.7969 estimate D2E/DX2 ! ! D28 D(7,3,18,17) -31.1829 estimate D2E/DX2 ! ! D29 D(7,3,18,45) -154.6164 estimate D2E/DX2 ! ! D30 D(7,3,18,46) 87.1447 estimate D2E/DX2 ! ! D31 D(27,3,18,17) -147.663 estimate D2E/DX2 ! ! D32 D(27,3,18,45) 88.9035 estimate D2E/DX2 ! ! D33 D(27,3,18,46) -29.3354 estimate D2E/DX2 ! ! D34 D(10,4,9,8) -179.6378 estimate D2E/DX2 ! ! D35 D(10,4,9,13) -51.8755 estimate D2E/DX2 ! ! D36 D(10,4,9,20) 70.6498 estimate D2E/DX2 ! ! D37 D(28,4,9,8) -58.8776 estimate D2E/DX2 ! ! D38 D(28,4,9,13) 68.8847 estimate D2E/DX2 ! ! D39 D(28,4,9,20) -168.59 estimate D2E/DX2 ! ! D40 D(29,4,9,8) 58.0134 estimate D2E/DX2 ! ! D41 D(29,4,9,13) -174.2243 estimate D2E/DX2 ! ! D42 D(29,4,9,20) -51.699 estimate D2E/DX2 ! ! D43 D(9,4,10,11) 53.6123 estimate D2E/DX2 ! ! D44 D(9,4,10,36) -70.497 estimate D2E/DX2 ! ! D45 D(9,4,10,37) 174.1463 estimate D2E/DX2 ! ! D46 D(28,4,10,11) -68.8065 estimate D2E/DX2 ! ! D47 D(28,4,10,36) 167.0842 estimate D2E/DX2 ! ! D48 D(28,4,10,37) 51.7274 estimate D2E/DX2 ! ! D49 D(29,4,10,11) 177.3204 estimate D2E/DX2 ! ! D50 D(29,4,10,36) 53.2111 estimate D2E/DX2 ! ! D51 D(29,4,10,37) -62.1457 estimate D2E/DX2 ! ! D52 D(30,5,7,3) -177.2003 estimate D2E/DX2 ! ! D53 D(30,5,7,6) 59.4259 estimate D2E/DX2 ! ! D54 D(30,5,7,16) -66.0049 estimate D2E/DX2 ! ! D55 D(31,5,7,3) 63.8409 estimate D2E/DX2 ! ! D56 D(31,5,7,6) -59.5329 estimate D2E/DX2 ! ! D57 D(31,5,7,16) 175.0362 estimate D2E/DX2 ! ! D58 D(32,5,7,3) -56.4128 estimate D2E/DX2 ! ! D59 D(32,5,7,6) -179.7866 estimate D2E/DX2 ! ! D60 D(32,5,7,16) 54.7826 estimate D2E/DX2 ! ! D61 D(33,6,7,3) 174.8244 estimate D2E/DX2 ! ! D62 D(33,6,7,5) -60.78 estimate D2E/DX2 ! ! D63 D(33,6,7,16) 70.1277 estimate D2E/DX2 ! ! D64 D(34,6,7,3) 54.4531 estimate D2E/DX2 ! ! D65 D(34,6,7,5) 178.8486 estimate D2E/DX2 ! ! D66 D(34,6,7,16) -50.2437 estimate D2E/DX2 ! ! D67 D(35,6,7,3) -65.8518 estimate D2E/DX2 ! ! D68 D(35,6,7,5) 58.5438 estimate D2E/DX2 ! ! D69 D(35,6,7,16) -170.5485 estimate D2E/DX2 ! ! D70 D(3,7,16,15) 111.3952 estimate D2E/DX2 ! ! D71 D(3,7,16,17) -48.9375 estimate D2E/DX2 ! ! D72 D(5,7,16,15) -9.8748 estimate D2E/DX2 ! ! D73 D(5,7,16,17) -170.2075 estimate D2E/DX2 ! ! D74 D(6,7,16,15) -132.4279 estimate D2E/DX2 ! ! D75 D(6,7,16,17) 67.2393 estimate D2E/DX2 ! ! D76 D(1,8,9,4) -176.7232 estimate D2E/DX2 ! ! D77 D(1,8,9,13) 55.9314 estimate D2E/DX2 ! ! D78 D(1,8,9,20) -62.63 estimate D2E/DX2 ! ! D79 D(2,8,9,4) -4.6437 estimate D2E/DX2 ! ! D80 D(2,8,9,13) -131.9891 estimate D2E/DX2 ! ! D81 D(2,8,9,20) 109.4494 estimate D2E/DX2 ! ! D82 D(4,9,13,12) 49.9861 estimate D2E/DX2 ! ! D83 D(4,9,13,14) -75.9583 estimate D2E/DX2 ! ! D84 D(4,9,13,19) 168.3041 estimate D2E/DX2 ! ! D85 D(8,9,13,12) 179.9731 estimate D2E/DX2 ! ! D86 D(8,9,13,14) 54.0287 estimate D2E/DX2 ! ! D87 D(8,9,13,19) -61.7089 estimate D2E/DX2 ! ! D88 D(20,9,13,12) -69.4075 estimate D2E/DX2 ! ! D89 D(20,9,13,14) 164.6481 estimate D2E/DX2 ! ! D90 D(20,9,13,19) 48.9105 estimate D2E/DX2 ! ! D91 D(4,9,20,47) 75.3847 estimate D2E/DX2 ! ! D92 D(4,9,20,48) -43.1285 estimate D2E/DX2 ! ! D93 D(4,9,20,49) -165.9853 estimate D2E/DX2 ! ! D94 D(8,9,20,47) -45.1746 estimate D2E/DX2 ! ! D95 D(8,9,20,48) -163.6879 estimate D2E/DX2 ! ! D96 D(8,9,20,49) 73.4554 estimate D2E/DX2 ! ! D97 D(13,9,20,47) -163.1267 estimate D2E/DX2 ! ! D98 D(13,9,20,48) 78.36 estimate D2E/DX2 ! ! D99 D(13,9,20,49) -44.4967 estimate D2E/DX2 ! ! D100 D(4,10,11,12) -52.8527 estimate D2E/DX2 ! ! D101 D(4,10,11,38) -177.8037 estimate D2E/DX2 ! ! D102 D(4,10,11,39) 68.9274 estimate D2E/DX2 ! ! D103 D(36,10,11,12) 71.575 estimate D2E/DX2 ! ! D104 D(36,10,11,38) -53.3759 estimate D2E/DX2 ! ! D105 D(36,10,11,39) -166.6448 estimate D2E/DX2 ! ! D106 D(37,10,11,12) -173.3344 estimate D2E/DX2 ! ! D107 D(37,10,11,38) 61.7146 estimate D2E/DX2 ! ! D108 D(37,10,11,39) -51.5543 estimate D2E/DX2 ! ! D109 D(10,11,12,13) 50.7865 estimate D2E/DX2 ! ! D110 D(10,11,12,21) 174.2992 estimate D2E/DX2 ! ! D111 D(10,11,12,24) -73.4022 estimate D2E/DX2 ! ! D112 D(38,11,12,13) 174.1075 estimate D2E/DX2 ! ! D113 D(38,11,12,21) -62.3798 estimate D2E/DX2 ! ! D114 D(38,11,12,24) 49.9188 estimate D2E/DX2 ! ! D115 D(39,11,12,13) -69.4169 estimate D2E/DX2 ! ! D116 D(39,11,12,21) 54.0958 estimate D2E/DX2 ! ! D117 D(39,11,12,24) 166.3944 estimate D2E/DX2 ! ! D118 D(11,12,13,9) -49.1792 estimate D2E/DX2 ! ! D119 D(11,12,13,14) 79.8673 estimate D2E/DX2 ! ! D120 D(11,12,13,19) -166.8155 estimate D2E/DX2 ! ! D121 D(21,12,13,9) -167.8437 estimate D2E/DX2 ! ! D122 D(21,12,13,14) -38.7972 estimate D2E/DX2 ! ! D123 D(21,12,13,19) 74.52 estimate D2E/DX2 ! ! D124 D(24,12,13,9) 73.0795 estimate D2E/DX2 ! ! D125 D(24,12,13,14) -157.874 estimate D2E/DX2 ! ! D126 D(24,12,13,19) -44.5568 estimate D2E/DX2 ! ! D127 D(11,12,21,22) 90.96 estimate D2E/DX2 ! ! D128 D(13,12,21,22) -147.3798 estimate D2E/DX2 ! ! D129 D(24,12,21,22) -24.1617 estimate D2E/DX2 ! ! D130 D(11,12,24,23) -112.8869 estimate D2E/DX2 ! ! D131 D(13,12,24,23) 123.8448 estimate D2E/DX2 ! ! D132 D(21,12,24,23) -0.2294 estimate D2E/DX2 ! ! D133 D(9,13,14,15) -46.3853 estimate D2E/DX2 ! ! D134 D(9,13,14,40) -164.0136 estimate D2E/DX2 ! ! D135 D(9,13,14,41) 80.7579 estimate D2E/DX2 ! ! D136 D(12,13,14,15) -174.2252 estimate D2E/DX2 ! ! D137 D(12,13,14,40) 68.1465 estimate D2E/DX2 ! ! D138 D(12,13,14,41) -47.082 estimate D2E/DX2 ! ! D139 D(19,13,14,15) 70.4533 estimate D2E/DX2 ! ! D140 D(19,13,14,40) -47.1751 estimate D2E/DX2 ! ! D141 D(19,13,14,41) -162.4036 estimate D2E/DX2 ! ! D142 D(13,14,15,16) 101.6377 estimate D2E/DX2 ! ! D143 D(13,14,15,42) -66.4049 estimate D2E/DX2 ! ! D144 D(40,14,15,16) -138.2988 estimate D2E/DX2 ! ! D145 D(40,14,15,42) 53.6586 estimate D2E/DX2 ! ! D146 D(41,14,15,16) -25.1083 estimate D2E/DX2 ! ! D147 D(41,14,15,42) 166.8492 estimate D2E/DX2 ! ! D148 D(14,15,16,7) -151.0805 estimate D2E/DX2 ! ! D149 D(14,15,16,17) 5.5562 estimate D2E/DX2 ! ! D150 D(42,15,16,7) 16.3592 estimate D2E/DX2 ! ! D151 D(42,15,16,17) 172.9959 estimate D2E/DX2 ! ! D152 D(7,16,17,18) 31.3854 estimate D2E/DX2 ! ! D153 D(7,16,17,43) -86.6653 estimate D2E/DX2 ! ! D154 D(7,16,17,44) 153.114 estimate D2E/DX2 ! ! D155 D(15,16,17,18) -128.288 estimate D2E/DX2 ! ! D156 D(15,16,17,43) 113.6613 estimate D2E/DX2 ! ! D157 D(15,16,17,44) -6.5594 estimate D2E/DX2 ! ! D158 D(16,17,18,3) 0.748 estimate D2E/DX2 ! ! D159 D(16,17,18,45) 124.3576 estimate D2E/DX2 ! ! D160 D(16,17,18,46) -118.0861 estimate D2E/DX2 ! ! D161 D(43,17,18,3) 118.3625 estimate D2E/DX2 ! ! D162 D(43,17,18,45) -118.0278 estimate D2E/DX2 ! ! D163 D(43,17,18,46) -0.4715 estimate D2E/DX2 ! ! D164 D(44,17,18,3) -123.5244 estimate D2E/DX2 ! ! D165 D(44,17,18,45) 0.0853 estimate D2E/DX2 ! ! D166 D(44,17,18,46) 117.6416 estimate D2E/DX2 ! ! D167 D(12,21,22,23) 46.3991 estimate D2E/DX2 ! ! D168 D(12,21,22,50) -74.9278 estimate D2E/DX2 ! ! D169 D(12,21,22,51) 166.4556 estimate D2E/DX2 ! ! D170 D(21,22,23,24) -50.9929 estimate D2E/DX2 ! ! D171 D(21,22,23,52) -171.0893 estimate D2E/DX2 ! ! D172 D(21,22,23,53) 69.1147 estimate D2E/DX2 ! ! D173 D(50,22,23,24) 68.9409 estimate D2E/DX2 ! ! D174 D(50,22,23,52) -51.1554 estimate D2E/DX2 ! ! D175 D(50,22,23,53) -170.9515 estimate D2E/DX2 ! ! D176 D(51,22,23,24) -170.3225 estimate D2E/DX2 ! ! D177 D(51,22,23,52) 69.5812 estimate D2E/DX2 ! ! D178 D(51,22,23,53) -50.2148 estimate D2E/DX2 ! ! D179 D(22,23,24,12) 31.1704 estimate D2E/DX2 ! ! D180 D(52,23,24,12) 152.1137 estimate D2E/DX2 ! ! D181 D(53,23,24,12) -90.5407 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 8 0 1.344342 1.367659 -1.973267 2 6 0 2.619440 1.712397 0.030931 3 6 0 3.637354 0.603206 0.466328 4 6 0 -0.064845 1.379221 1.491102 5 6 0 4.003008 -0.333094 -1.927119 6 6 0 4.982395 -1.546130 -0.039863 7 6 0 3.776733 -0.656298 -0.443063 8 6 0 1.315924 1.390095 -0.732700 9 6 0 -0.075040 1.267493 -0.040322 10 6 0 -1.443499 1.245908 2.137296 11 6 0 -2.171887 -0.026495 1.711726 12 6 0 -2.275246 -0.227067 0.181356 13 6 0 -0.850349 -0.068988 -0.506987 14 6 0 -0.032900 -1.416205 -0.322808 15 6 0 1.390227 -1.405875 -0.793828 16 6 0 2.462707 -1.283883 0.007383 17 6 0 2.442028 -1.254610 1.519359 18 6 0 3.243509 0.008620 1.838727 19 1 0 -1.007260 0.018571 -1.593045 20 6 0 -0.750998 2.565273 -0.587987 21 16 0 -3.040254 -1.920006 -0.051466 22 6 0 -4.762599 -1.392988 -0.096324 23 6 0 -4.806024 -0.207228 -1.026568 24 16 0 -3.532715 0.969000 -0.505594 25 1 0 3.170918 2.372306 -0.656444 26 1 0 2.384904 2.366369 0.876647 27 1 0 4.612800 1.096250 0.576242 28 1 0 0.566716 0.608219 1.919410 29 1 0 0.370293 2.335226 1.807017 30 1 0 4.043702 -1.252875 -2.522973 31 1 0 4.956659 0.190867 -2.063924 32 1 0 3.242792 0.294629 -2.379139 33 1 0 4.998587 -2.466316 -0.636483 34 1 0 4.986314 -1.853854 1.009288 35 1 0 5.926923 -1.017143 -0.213646 36 1 0 -2.060034 2.124957 1.924762 37 1 0 -1.320088 1.233394 3.227534 38 1 0 -3.163982 -0.030170 2.183660 39 1 0 -1.629308 -0.869943 2.160699 40 1 0 -0.510564 -2.204875 -0.916989 41 1 0 -0.095487 -1.752110 0.715095 42 1 0 1.505793 -1.300874 -1.872937 43 1 0 2.939597 -2.143911 1.922071 44 1 0 1.453246 -1.229568 1.973809 45 1 0 2.688746 0.712817 2.465320 46 1 0 4.140377 -0.258549 2.411360 47 1 0 -0.065613 3.421106 -0.521033 48 1 0 -1.641712 2.869584 -0.038604 49 1 0 -1.020363 2.458815 -1.645573 50 1 0 -5.102592 -1.138161 0.913144 51 1 0 -5.392841 -2.206854 -0.466649 52 1 0 -5.786363 0.277761 -0.993726 53 1 0 -4.619017 -0.500943 -2.065630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4858435 0.1476544 0.1400271 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2518.7317015464 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2518.6516852577 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.47D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26712768. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 2342 1098. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 2.10D-15 for 2289 220. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.86911016 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87601 -88.87239 -19.13312 -10.27956 -10.26001 Alpha occ. eigenvalues -- -10.22230 -10.21992 -10.21394 -10.21371 -10.19913 Alpha occ. eigenvalues -- -10.19728 -10.19158 -10.18783 -10.18630 -10.18469 Alpha occ. eigenvalues -- -10.18164 -10.18126 -10.17888 -10.17681 -10.17668 Alpha occ. eigenvalues -- -10.17569 -10.17163 -10.16223 -7.93758 -7.93392 Alpha occ. eigenvalues -- -5.90265 -5.89915 -5.89910 -5.89543 -5.89207 Alpha occ. eigenvalues -- -5.88840 -1.02634 -0.86924 -0.86217 -0.83056 Alpha occ. eigenvalues -- -0.78766 -0.77648 -0.75930 -0.75471 -0.73734 Alpha occ. eigenvalues -- -0.73209 -0.70076 -0.67376 -0.67249 -0.65750 Alpha occ. eigenvalues -- -0.64638 -0.61861 -0.59915 -0.58931 -0.58378 Alpha occ. eigenvalues -- -0.55389 -0.52257 -0.50537 -0.50069 -0.48697 Alpha occ. eigenvalues -- -0.48211 -0.47451 -0.47161 -0.45732 -0.45545 Alpha occ. eigenvalues -- -0.44165 -0.43893 -0.43524 -0.43083 -0.41924 Alpha occ. eigenvalues -- -0.41347 -0.40448 -0.40076 -0.39894 -0.39349 Alpha occ. eigenvalues -- -0.38935 -0.38545 -0.37722 -0.37064 -0.36968 Alpha occ. eigenvalues -- -0.36351 -0.36129 -0.35462 -0.34999 -0.34468 Alpha occ. eigenvalues -- -0.33783 -0.33362 -0.33191 -0.32604 -0.32246 Alpha occ. eigenvalues -- -0.31905 -0.31383 -0.30382 -0.30193 -0.29263 Alpha occ. eigenvalues -- -0.28919 -0.23984 -0.23019 -0.22972 -0.22311 Alpha virt. eigenvalues -- -0.02417 0.00644 0.01643 0.04578 0.06321 Alpha virt. eigenvalues -- 0.07205 0.07506 0.08187 0.10063 0.10763 Alpha virt. eigenvalues -- 0.10988 0.11686 0.12168 0.12663 0.13526 Alpha virt. eigenvalues -- 0.13944 0.14152 0.14305 0.14767 0.15232 Alpha virt. eigenvalues -- 0.15488 0.15972 0.16599 0.17228 0.17779 Alpha virt. eigenvalues -- 0.18244 0.18551 0.18730 0.18836 0.19128 Alpha virt. eigenvalues -- 0.19655 0.20436 0.20771 0.21353 0.21643 Alpha virt. eigenvalues -- 0.22025 0.22265 0.22741 0.23633 0.23695 Alpha virt. eigenvalues -- 0.24310 0.24352 0.24698 0.24955 0.25944 Alpha virt. eigenvalues -- 0.26172 0.27115 0.27622 0.27887 0.28377 Alpha virt. eigenvalues -- 0.30078 0.31050 0.31511 0.32962 0.34264 Alpha virt. eigenvalues -- 0.35652 0.37046 0.37630 0.38389 0.39845 Alpha virt. eigenvalues -- 0.40548 0.41308 0.42202 0.43628 0.45634 Alpha virt. eigenvalues -- 0.46435 0.46907 0.49119 0.49784 0.50862 Alpha virt. eigenvalues -- 0.51434 0.51859 0.52932 0.53285 0.53430 Alpha virt. eigenvalues -- 0.55516 0.55728 0.56767 0.57746 0.58323 Alpha virt. eigenvalues -- 0.58642 0.59168 0.59981 0.60986 0.61352 Alpha virt. eigenvalues -- 0.61593 0.63121 0.63649 0.63743 0.65228 Alpha virt. eigenvalues -- 0.65739 0.66748 0.67207 0.67451 0.67963 Alpha virt. eigenvalues -- 0.69472 0.70713 0.70825 0.71006 0.71873 Alpha virt. eigenvalues -- 0.72766 0.73097 0.74463 0.75074 0.76500 Alpha virt. eigenvalues -- 0.76860 0.77626 0.78533 0.79618 0.80303 Alpha virt. eigenvalues -- 0.80736 0.81588 0.82625 0.82795 0.83364 Alpha virt. eigenvalues -- 0.83824 0.84557 0.84890 0.84996 0.85588 Alpha virt. eigenvalues -- 0.85904 0.86351 0.86820 0.87335 0.87402 Alpha virt. eigenvalues -- 0.88214 0.88419 0.88511 0.89376 0.89803 Alpha virt. eigenvalues -- 0.90413 0.90776 0.91344 0.91831 0.92075 Alpha virt. eigenvalues -- 0.93011 0.93662 0.94001 0.94256 0.94809 Alpha virt. eigenvalues -- 0.94994 0.96130 0.96376 0.96612 0.97671 Alpha virt. eigenvalues -- 0.97889 0.98340 0.99179 0.99836 1.00526 Alpha virt. eigenvalues -- 1.01387 1.02077 1.02635 1.03690 1.04328 Alpha virt. eigenvalues -- 1.05032 1.05289 1.05976 1.07747 1.08957 Alpha virt. eigenvalues -- 1.10658 1.11496 1.12860 1.14449 1.15155 Alpha virt. eigenvalues -- 1.18205 1.19829 1.20866 1.22546 1.22890 Alpha virt. eigenvalues -- 1.26445 1.27839 1.28803 1.29870 1.31524 Alpha virt. eigenvalues -- 1.32553 1.33986 1.36217 1.39418 1.41919 Alpha virt. eigenvalues -- 1.42066 1.43192 1.44589 1.44913 1.45587 Alpha virt. eigenvalues -- 1.46981 1.49572 1.51864 1.52560 1.53308 Alpha virt. eigenvalues -- 1.54921 1.55481 1.57619 1.57819 1.60368 Alpha virt. eigenvalues -- 1.61798 1.63324 1.63821 1.64737 1.66665 Alpha virt. eigenvalues -- 1.67821 1.69031 1.70145 1.71683 1.73680 Alpha virt. eigenvalues -- 1.74000 1.74315 1.75759 1.76493 1.77025 Alpha virt. eigenvalues -- 1.78309 1.78627 1.80679 1.81234 1.81830 Alpha virt. eigenvalues -- 1.82657 1.83636 1.84298 1.84609 1.85565 Alpha virt. eigenvalues -- 1.86561 1.87557 1.87916 1.88515 1.89973 Alpha virt. eigenvalues -- 1.90400 1.90871 1.92009 1.92902 1.93275 Alpha virt. eigenvalues -- 1.94462 1.94537 1.96217 1.97543 1.98370 Alpha virt. eigenvalues -- 1.98931 2.00075 2.00537 2.00908 2.02406 Alpha virt. eigenvalues -- 2.03699 2.04646 2.04972 2.05508 2.06033 Alpha virt. eigenvalues -- 2.06497 2.07339 2.07634 2.08558 2.09189 Alpha virt. eigenvalues -- 2.09924 2.11124 2.11736 2.12856 2.13222 Alpha virt. eigenvalues -- 2.13829 2.14618 2.14813 2.16204 2.16476 Alpha virt. eigenvalues -- 2.17905 2.18934 2.19531 2.19915 2.20633 Alpha virt. eigenvalues -- 2.21306 2.22275 2.23587 2.24544 2.24787 Alpha virt. eigenvalues -- 2.25285 2.25757 2.28764 2.29343 2.29738 Alpha virt. eigenvalues -- 2.30234 2.31371 2.32177 2.33984 2.34477 Alpha virt. eigenvalues -- 2.35416 2.37001 2.38250 2.38724 2.39632 Alpha virt. eigenvalues -- 2.40342 2.41105 2.41664 2.42789 2.43078 Alpha virt. eigenvalues -- 2.44705 2.45840 2.46673 2.47786 2.48388 Alpha virt. eigenvalues -- 2.50109 2.50819 2.51205 2.51695 2.53257 Alpha virt. eigenvalues -- 2.53370 2.54843 2.55256 2.57095 2.57595 Alpha virt. eigenvalues -- 2.58642 2.59785 2.60709 2.63247 2.64157 Alpha virt. eigenvalues -- 2.64853 2.65797 2.66822 2.67592 2.68859 Alpha virt. eigenvalues -- 2.69045 2.69256 2.70387 2.71925 2.72011 Alpha virt. eigenvalues -- 2.73240 2.74666 2.75198 2.75999 2.76603 Alpha virt. eigenvalues -- 2.77541 2.78683 2.79759 2.80446 2.81179 Alpha virt. eigenvalues -- 2.81524 2.82667 2.83966 2.84325 2.85177 Alpha virt. eigenvalues -- 2.85230 2.87262 2.87849 2.87995 2.88936 Alpha virt. eigenvalues -- 2.90286 2.91355 2.91700 2.92271 2.92466 Alpha virt. eigenvalues -- 2.93472 2.94864 2.96210 2.99001 3.01658 Alpha virt. eigenvalues -- 3.03106 3.04747 3.06257 3.08359 3.13408 Alpha virt. eigenvalues -- 3.20565 3.22430 3.23335 3.24961 3.25562 Alpha virt. eigenvalues -- 3.27594 3.29972 3.32134 3.34443 3.35228 Alpha virt. eigenvalues -- 3.37141 3.37288 3.39506 3.42697 3.43211 Alpha virt. eigenvalues -- 3.43484 3.44313 3.46193 3.46354 3.47016 Alpha virt. eigenvalues -- 3.47230 3.48764 3.49708 3.50321 3.51358 Alpha virt. eigenvalues -- 3.52277 3.55179 3.55520 3.58325 3.59764 Alpha virt. eigenvalues -- 3.94611 4.01244 4.13173 4.19053 4.27405 Alpha virt. eigenvalues -- 4.35598 4.36514 4.39229 4.45609 4.46251 Alpha virt. eigenvalues -- 4.52751 4.55505 4.57438 4.58085 4.62911 Alpha virt. eigenvalues -- 4.65693 4.71108 4.73929 4.76258 4.81053 Alpha virt. eigenvalues -- 4.84976 4.89730 4.93993 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.509785 2 C -0.251340 3 C -0.051418 4 C -0.187804 5 C -0.340472 6 C -0.315518 7 C 0.005348 8 C 0.444470 9 C -0.013800 10 C -0.203331 11 C -0.149148 12 C -0.301710 13 C -0.027412 14 C -0.238275 15 C -0.163163 16 C 0.114250 17 C -0.230703 18 C -0.198394 19 H 0.116859 20 C -0.319323 21 S 0.087153 22 C -0.338429 23 C -0.339738 24 S 0.084090 25 H 0.121798 26 H 0.115449 27 H 0.093052 28 H 0.103584 29 H 0.100732 30 H 0.097389 31 H 0.096577 32 H 0.131358 33 H 0.108750 34 H 0.101530 35 H 0.101345 36 H 0.107958 37 H 0.102827 38 H 0.112260 39 H 0.114675 40 H 0.127065 41 H 0.107152 42 H 0.096648 43 H 0.111784 44 H 0.105878 45 H 0.099096 46 H 0.099443 47 H 0.105021 48 H 0.118169 49 H 0.126649 50 H 0.154237 51 H 0.159260 52 H 0.153470 53 H 0.154434 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.509785 2 C -0.014093 3 C 0.041634 4 C 0.016513 5 C -0.015148 6 C -0.003892 7 C 0.005348 8 C 0.444470 9 C -0.013800 10 C 0.007454 11 C 0.077787 12 C -0.301710 13 C 0.089447 14 C -0.004058 15 C -0.066515 16 C 0.114250 17 C -0.013041 18 C 0.000146 20 C 0.030516 21 S 0.087153 22 C -0.024932 23 C -0.031833 24 S 0.084090 Electronic spatial extent (au): = 8461.1700 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.7366 Y= 0.0346 Z= 3.6818 Tot= 3.7550 Quadrupole moment (field-independent basis, Debye-Ang): XX= -134.1571 YY= -158.4425 ZZ= -158.6674 XY= 4.8704 XZ= 6.3890 YZ= 5.0586 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 16.2653 YY= -8.0202 ZZ= -8.2451 XY= 4.8704 XZ= 6.3890 YZ= 5.0586 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -97.4344 YYY= 21.5085 ZZZ= 13.5823 XYY= 9.5697 XXY= -25.5939 XXZ= -7.9504 XZZ= -13.2333 YZZ= -9.3314 YYZ= 4.3978 XYZ= 0.3479 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7452.4438 YYYY= -1865.8184 ZZZZ= -1400.7673 XXXY= 214.3742 XXXZ= 115.9051 YYYX= 30.1431 YYYZ= 3.5681 ZZZX= 19.4411 ZZZY= 18.2661 XXYY= -1687.0394 XXZZ= -1600.7354 YYZZ= -555.2060 XXYZ= 6.8054 YYXZ= 13.8798 ZZXY= -15.3927 N-N= 2.518651685258D+03 E-N=-8.912103786401D+03 KE= 1.640892953002D+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 8 -0.024064249 -0.000490615 0.008414967 2 6 0.009642690 -0.000838707 -0.018581198 3 6 -0.017326344 0.006100158 -0.001915279 4 6 -0.004233979 0.006188626 0.000080679 5 6 0.005977377 -0.005275001 0.001264746 6 6 -0.007001573 0.004870111 -0.001137572 7 6 0.003817095 0.004827642 0.001706842 8 6 0.025431310 0.005736228 0.003520085 9 6 0.001426808 -0.010117427 0.001661282 10 6 -0.002323707 -0.003795188 -0.003098192 11 6 -0.009819800 0.004055807 0.000843147 12 6 -0.009423644 0.004945687 0.001216275 13 6 0.010447435 0.003601789 0.000140734 14 6 0.000965062 0.000805659 0.009060990 15 6 -0.009621815 -0.001670707 -0.009642033 16 6 0.014755370 -0.013800389 0.001729183 17 6 0.002305194 0.000241520 0.006244668 18 6 -0.010875618 0.010741390 -0.001911069 19 1 -0.005883566 -0.000552310 -0.000700412 20 6 0.006271229 -0.006489082 -0.004762107 21 16 0.012524521 0.017442593 0.003924485 22 6 -0.004614540 -0.005122229 0.003429305 23 6 0.007877721 -0.009849189 0.000046379 24 16 -0.004372950 -0.003393358 -0.014853680 25 1 0.003150073 -0.002994226 0.003894339 26 1 -0.001740655 0.003486908 0.006288018 27 1 0.002192298 -0.003275602 -0.002790439 28 1 0.001014565 0.005372465 0.002434269 29 1 0.002351314 0.000275295 -0.000970340 30 1 -0.001159258 0.001760897 0.000510711 31 1 -0.001919826 0.001707645 0.002583447 32 1 -0.003577166 -0.004763274 0.000716929 33 1 -0.000290530 -0.002605825 -0.001851857 34 1 -0.000400605 -0.001616721 -0.000089779 35 1 0.000699560 -0.000572941 -0.000099949 36 1 0.001472353 -0.001227674 -0.000801293 37 1 0.000808994 -0.000288636 0.000008957 38 1 0.005992888 0.000515258 -0.000260778 39 1 0.004898488 -0.000365548 -0.000541904 40 1 -0.003395860 -0.009647193 0.000653063 41 1 -0.001094720 0.000215664 -0.001195374 42 1 -0.002621614 0.002559629 -0.000352578 43 1 0.000311407 -0.000308135 0.001114874 44 1 0.004019354 -0.002776610 0.001593055 45 1 0.001654024 -0.000441573 -0.001446791 46 1 0.000121991 -0.001284485 -0.002595343 47 1 -0.000098538 0.002704715 0.002499710 48 1 0.000447249 0.000218185 0.004149546 49 1 -0.002921199 0.002210487 0.001208712 50 1 0.000472932 -0.001754834 -0.001869344 51 1 0.001682458 0.004154300 0.000720407 52 1 -0.002933590 0.000008710 -0.003201302 53 1 -0.001016415 0.000570112 0.003008806 ------------------------------------------------------------------- Cartesian Forces: Max 0.025431310 RMS 0.005854190 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025167793 RMS 0.003371824 Search for a local minimum. Step number 1 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00249 0.00295 0.00313 Eigenvalues --- 0.00360 0.00433 0.00460 0.00487 0.00590 Eigenvalues --- 0.00946 0.00964 0.01253 0.01402 0.01663 Eigenvalues --- 0.01753 0.02036 0.02276 0.02671 0.03052 Eigenvalues --- 0.03219 0.03494 0.03716 0.03803 0.03852 Eigenvalues --- 0.04135 0.04194 0.04210 0.04276 0.04592 Eigenvalues --- 0.04710 0.04800 0.04902 0.04960 0.05020 Eigenvalues --- 0.05046 0.05053 0.05055 0.05077 0.05346 Eigenvalues --- 0.05395 0.05423 0.05427 0.05461 0.05504 Eigenvalues --- 0.05704 0.05887 0.05967 0.06145 0.06346 Eigenvalues --- 0.06447 0.06693 0.07038 0.07180 0.07538 Eigenvalues --- 0.07675 0.07907 0.08116 0.08413 0.08559 Eigenvalues --- 0.08609 0.08695 0.09394 0.09637 0.09744 Eigenvalues --- 0.10046 0.10105 0.10552 0.10779 0.10818 Eigenvalues --- 0.11020 0.11054 0.11648 0.11947 0.12330 Eigenvalues --- 0.12650 0.13574 0.14578 0.14994 0.15791 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16138 Eigenvalues --- 0.18165 0.18622 0.19472 0.20198 0.20647 Eigenvalues --- 0.20753 0.21501 0.21731 0.23608 0.23855 Eigenvalues --- 0.24360 0.24468 0.24771 0.24893 0.25576 Eigenvalues --- 0.25634 0.26090 0.26498 0.26593 0.26623 Eigenvalues --- 0.27330 0.27495 0.27501 0.28518 0.28615 Eigenvalues --- 0.28871 0.28912 0.28999 0.30112 0.30272 Eigenvalues --- 0.31839 0.33577 0.33591 0.33815 0.33834 Eigenvalues --- 0.33849 0.33850 0.33986 0.34003 0.34026 Eigenvalues --- 0.34032 0.34039 0.34052 0.34053 0.34069 Eigenvalues --- 0.34080 0.34145 0.34160 0.34214 0.34293 Eigenvalues --- 0.34298 0.34327 0.34360 0.34384 0.34428 Eigenvalues --- 0.34503 0.34772 0.34829 0.34986 0.35422 Eigenvalues --- 0.35448 0.54070 0.86615 RFO step: Lambda=-2.29027661D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08121355 RMS(Int)= 0.00149179 Iteration 2 RMS(Cart)= 0.00315059 RMS(Int)= 0.00038970 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00038970 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34533 -0.02517 0.00000 -0.02831 -0.02831 2.31702 R2 2.96152 -0.00296 0.00000 -0.00859 -0.00843 2.95310 R3 2.91910 -0.00020 0.00000 -0.00484 -0.00454 2.91456 R4 2.08049 -0.00296 0.00000 -0.00824 -0.00824 2.07225 R5 2.06830 -0.00026 0.00000 -0.00071 -0.00071 2.06758 R6 2.94747 0.00097 0.00000 0.00455 0.00432 2.95179 R7 2.92274 0.00375 0.00000 0.01636 0.01649 2.93923 R8 2.07584 -0.00087 0.00000 -0.00239 -0.00239 2.07344 R9 2.90173 0.00201 0.00000 0.00616 0.00628 2.90801 R10 2.88827 0.00305 0.00000 0.01039 0.01048 2.89875 R11 2.04995 0.00576 0.00000 0.01528 0.01528 2.06523 R12 2.07276 -0.00061 0.00000 -0.00168 -0.00168 2.07108 R13 2.90187 -0.00285 0.00000 -0.00912 -0.00912 2.89275 R14 2.07241 -0.00030 0.00000 -0.00082 -0.00082 2.07159 R15 2.07242 -0.00086 0.00000 -0.00238 -0.00238 2.07004 R16 2.04954 0.00359 0.00000 0.00952 0.00952 2.05906 R17 2.93242 -0.00085 0.00000 -0.00284 -0.00284 2.92958 R18 2.07264 -0.00175 0.00000 -0.00482 -0.00482 2.06783 R19 2.06614 -0.00016 0.00000 -0.00045 -0.00045 2.06570 R20 2.07195 -0.00028 0.00000 -0.00078 -0.00078 2.07117 R21 2.88047 0.00090 0.00000 0.00480 0.00513 2.88560 R22 2.94531 -0.00228 0.00000 -0.01032 -0.01076 2.93454 R23 3.05006 -0.01161 0.00000 -0.05753 -0.05732 2.99273 R24 2.95251 -0.00110 0.00000 -0.00382 -0.00382 2.94869 R25 2.88495 0.00250 0.00000 0.01073 0.01077 2.89572 R26 2.06838 0.00123 0.00000 0.00336 0.00336 2.07174 R27 2.07354 -0.00081 0.00000 -0.00223 -0.00223 2.07131 R28 2.92325 -0.00089 0.00000 -0.00244 -0.00255 2.92069 R29 2.07611 -0.00300 0.00000 -0.00829 -0.00829 2.06782 R30 2.07644 -0.00093 0.00000 -0.00259 -0.00259 2.07385 R31 3.00528 -0.01436 0.00000 -0.05465 -0.05475 2.95053 R32 3.53812 0.00494 0.00000 0.01445 0.01479 3.55291 R33 3.52711 0.00932 0.00000 0.03570 0.03598 3.56309 R34 2.99814 -0.01036 0.00000 -0.04174 -0.04174 2.95640 R35 2.08025 -0.00470 0.00000 -0.01310 -0.01310 2.06715 R36 2.83286 0.00047 0.00000 0.00341 0.00373 2.83659 R37 2.07286 0.00013 0.00000 0.00037 0.00037 2.07323 R38 2.06490 0.00012 0.00000 0.00034 0.00034 2.06524 R39 2.54028 -0.00592 0.00000 -0.00826 -0.00867 2.53161 R40 2.06046 -0.00238 0.00000 -0.00643 -0.00643 2.05403 R41 2.85802 0.00235 0.00000 0.00528 0.00504 2.86306 R42 2.89080 0.01555 0.00000 0.05286 0.05265 2.94344 R43 2.07062 0.00049 0.00000 0.00134 0.00134 2.07195 R44 2.05698 0.00126 0.00000 0.00338 0.00338 2.06036 R45 2.06688 -0.00082 0.00000 -0.00225 -0.00225 2.06463 R46 2.07325 -0.00144 0.00000 -0.00397 -0.00397 2.06927 R47 2.07585 -0.00131 0.00000 -0.00362 -0.00362 2.07223 R48 2.05954 0.00062 0.00000 0.00168 0.00168 2.06122 R49 2.07214 -0.00368 0.00000 -0.01011 -0.01011 2.06203 R50 3.40478 0.00985 0.00000 0.03491 0.03467 3.43945 R51 2.84921 0.00686 0.00000 0.02449 0.02428 2.87348 R52 2.06971 -0.00055 0.00000 -0.00149 -0.00149 2.06822 R53 2.06726 0.00014 0.00000 0.00039 0.00039 2.06765 R54 3.42048 0.00666 0.00000 0.02857 0.02835 3.44883 R55 2.06781 0.00072 0.00000 0.00196 0.00196 2.06977 R56 2.07086 -0.00146 0.00000 -0.00401 -0.00401 2.06685 A1 2.13859 -0.00061 0.00000 -0.01408 -0.01478 2.12380 A2 1.84662 0.00397 0.00000 0.03921 0.04006 1.88668 A3 1.92560 -0.00572 0.00000 -0.04818 -0.04913 1.87647 A4 1.81225 -0.00268 0.00000 -0.00476 -0.00522 1.80703 A5 1.90268 0.00325 0.00000 0.00484 0.00380 1.90648 A6 1.80454 0.00280 0.00000 0.03941 0.04005 1.84459 A7 2.05736 -0.00763 0.00000 -0.04929 -0.04958 2.00778 A8 1.93180 0.00484 0.00000 0.02698 0.02672 1.95853 A9 1.86178 -0.00002 0.00000 -0.00715 -0.00795 1.85384 A10 1.80254 0.00010 0.00000 -0.00967 -0.00954 1.79300 A11 1.91924 0.00264 0.00000 0.01354 0.01344 1.93267 A12 1.88587 0.00071 0.00000 0.03326 0.03290 1.91876 A13 1.99251 -0.00369 0.00000 -0.02297 -0.02306 1.96945 A14 1.92402 -0.00012 0.00000 -0.00138 -0.00122 1.92281 A15 1.93189 -0.00031 0.00000 -0.01069 -0.01058 1.92131 A16 1.87154 0.00259 0.00000 0.01731 0.01723 1.88877 A17 1.88819 0.00211 0.00000 0.01560 0.01536 1.90355 A18 1.84916 -0.00023 0.00000 0.00514 0.00490 1.85406 A19 1.93268 -0.00016 0.00000 -0.00029 -0.00030 1.93238 A20 1.92757 -0.00319 0.00000 -0.01959 -0.01977 1.90779 A21 2.00569 -0.00537 0.00000 -0.02775 -0.02788 1.97781 A22 1.87618 0.00118 0.00000 0.00321 0.00315 1.87933 A23 1.85979 0.00365 0.00000 0.02376 0.02380 1.88358 A24 1.85564 0.00461 0.00000 0.02437 0.02408 1.87973 A25 1.92968 -0.00333 0.00000 -0.02031 -0.02038 1.90930 A26 1.99709 -0.00141 0.00000 -0.00626 -0.00630 1.99079 A27 1.92994 0.00024 0.00000 0.00198 0.00197 1.93191 A28 1.86063 0.00250 0.00000 0.01256 0.01247 1.87310 A29 1.88162 0.00112 0.00000 0.00326 0.00322 1.88483 A30 1.85958 0.00125 0.00000 0.01058 0.01059 1.87018 A31 1.98961 -0.00075 0.00000 -0.00133 -0.00120 1.98841 A32 1.96166 -0.00541 0.00000 -0.03473 -0.03453 1.92714 A33 1.65403 0.00457 0.00000 0.02116 0.02088 1.67491 A34 1.83104 0.00610 0.00000 0.03570 0.03582 1.86686 A35 2.09356 -0.00718 0.00000 -0.05111 -0.05108 2.04248 A36 1.93575 0.00160 0.00000 0.02413 0.02468 1.96043 A37 2.06984 0.00268 0.00000 0.00791 0.00609 2.07593 A38 2.05224 -0.00425 0.00000 -0.01806 -0.01932 2.03292 A39 2.15304 0.00118 0.00000 -0.00140 -0.00242 2.15063 A40 2.01684 -0.00262 0.00000 -0.00725 -0.00784 2.00899 A41 1.93029 0.00271 0.00000 0.01035 0.01061 1.94089 A42 1.86714 0.00277 0.00000 0.02780 0.02781 1.89496 A43 1.94485 -0.00017 0.00000 -0.02311 -0.02326 1.92159 A44 1.73661 0.00164 0.00000 0.01679 0.01694 1.75355 A45 1.95911 -0.00471 0.00000 -0.02358 -0.02380 1.93531 A46 1.96623 -0.00245 0.00000 -0.01294 -0.01301 1.95322 A47 1.93472 0.00123 0.00000 0.00246 0.00235 1.93708 A48 1.89613 0.00032 0.00000 0.00382 0.00389 1.90001 A49 1.92463 -0.00010 0.00000 -0.00272 -0.00275 1.92188 A50 1.89772 0.00110 0.00000 0.00373 0.00376 1.90148 A51 1.83946 0.00009 0.00000 0.00721 0.00719 1.84665 A52 1.99953 -0.00247 0.00000 -0.01111 -0.01140 1.98813 A53 1.89008 0.00408 0.00000 0.02880 0.02854 1.91863 A54 1.86531 0.00306 0.00000 0.02625 0.02611 1.89142 A55 1.94357 -0.00322 0.00000 -0.02991 -0.02965 1.91393 A56 1.91527 -0.00159 0.00000 -0.02189 -0.02176 1.89351 A57 1.84192 0.00067 0.00000 0.01223 0.01112 1.85305 A58 1.93419 0.00249 0.00000 -0.00191 -0.00161 1.93258 A59 1.84166 0.00449 0.00000 0.04429 0.04390 1.88555 A60 1.90291 -0.00118 0.00000 0.01366 0.01288 1.91579 A61 1.98466 -0.00910 0.00000 -0.06357 -0.06354 1.92112 A62 1.96128 -0.00165 0.00000 -0.01415 -0.01404 1.94724 A63 1.83215 0.00551 0.00000 0.02827 0.02705 1.85920 A64 1.96877 0.00139 0.00000 -0.00374 -0.00448 1.96429 A65 2.00652 0.00408 0.00000 -0.00244 -0.00279 2.00373 A66 1.86279 -0.00315 0.00000 -0.01285 -0.01257 1.85022 A67 1.90391 -0.00600 0.00000 -0.01864 -0.01801 1.88590 A68 1.88307 0.00040 0.00000 -0.00146 -0.00134 1.88173 A69 1.82918 0.00339 0.00000 0.04321 0.04288 1.87205 A70 2.03398 -0.00785 0.00000 -0.04850 -0.04927 1.98471 A71 1.89999 -0.00584 0.00000 -0.03778 -0.03633 1.86366 A72 1.91962 0.00280 0.00000 0.00187 0.00149 1.92111 A73 1.82157 0.01045 0.00000 0.08188 0.08120 1.90277 A74 1.93365 0.00139 0.00000 0.00246 0.00204 1.93568 A75 1.84269 -0.00020 0.00000 0.00775 0.00675 1.84944 A76 2.17821 0.00291 0.00000 0.01703 0.01712 2.19533 A77 1.99572 0.00173 0.00000 0.01052 0.01037 2.00609 A78 2.09045 -0.00440 0.00000 -0.02302 -0.02330 2.06715 A79 2.15197 0.00076 0.00000 0.00693 0.00732 2.15929 A80 1.87470 -0.00298 0.00000 -0.01664 -0.01654 1.85816 A81 2.19778 0.00232 0.00000 0.01075 0.01021 2.20799 A82 1.79008 0.00175 0.00000 0.00798 0.00781 1.79789 A83 1.92358 0.00027 0.00000 0.00083 0.00086 1.92443 A84 2.01556 -0.00437 0.00000 -0.03552 -0.03559 1.97998 A85 1.93431 -0.00032 0.00000 0.00628 0.00636 1.94068 A86 1.94956 0.00277 0.00000 0.02313 0.02315 1.97271 A87 1.85222 -0.00002 0.00000 -0.00153 -0.00193 1.85030 A88 1.83965 -0.00410 0.00000 -0.01142 -0.01135 1.82829 A89 1.97142 0.00024 0.00000 -0.01555 -0.01562 1.95580 A90 1.92687 0.00010 0.00000 -0.00184 -0.00190 1.92496 A91 1.96658 0.00056 0.00000 -0.00154 -0.00201 1.96456 A92 1.91365 0.00400 0.00000 0.02842 0.02850 1.94215 A93 1.84669 -0.00054 0.00000 0.00350 0.00340 1.85009 A94 1.93461 -0.00364 0.00000 -0.01855 -0.01864 1.91597 A95 1.99196 -0.00391 0.00000 -0.02227 -0.02240 1.96956 A96 1.94305 -0.00012 0.00000 -0.00116 -0.00120 1.94185 A97 1.83554 0.00421 0.00000 0.02388 0.02370 1.85924 A98 1.86262 0.00223 0.00000 0.01390 0.01390 1.87652 A99 1.88865 0.00190 0.00000 0.00808 0.00801 1.89665 A100 1.70036 -0.00616 0.00000 -0.03489 -0.03444 1.66592 A101 1.84724 0.00404 0.00000 0.02191 0.02159 1.86883 A102 1.91969 0.00030 0.00000 0.00783 0.00791 1.92760 A103 1.91936 -0.00402 0.00000 -0.03149 -0.03129 1.88807 A104 1.95707 -0.00252 0.00000 -0.01684 -0.01668 1.94039 A105 1.93868 0.00070 0.00000 0.00915 0.00924 1.94792 A106 1.88206 0.00137 0.00000 0.00855 0.00855 1.89061 A107 1.88938 -0.00077 0.00000 -0.00290 -0.00326 1.88612 A108 1.93463 0.00410 0.00000 0.02101 0.02101 1.95564 A109 1.94906 -0.00404 0.00000 -0.02140 -0.02117 1.92789 A110 1.91090 -0.00240 0.00000 -0.02085 -0.02057 1.89033 A111 1.90396 0.00215 0.00000 0.01220 0.01214 1.91610 A112 1.87563 0.00095 0.00000 0.01163 0.01171 1.88735 A113 1.73498 -0.00280 0.00000 -0.01521 -0.01484 1.72014 D1 0.55659 0.00103 0.00000 0.04010 0.03860 0.59520 D2 -1.51195 0.00246 0.00000 0.06662 0.06566 -1.44629 D3 2.72375 -0.00095 0.00000 0.01670 0.01601 2.73976 D4 -1.50950 0.00160 0.00000 0.02154 0.02056 -1.48894 D5 2.70514 0.00303 0.00000 0.04806 0.04762 2.75276 D6 0.65765 -0.00037 0.00000 -0.00186 -0.00203 0.65562 D7 2.83294 -0.00109 0.00000 -0.02237 -0.02255 2.81038 D8 0.76439 0.00034 0.00000 0.00415 0.00451 0.76890 D9 -1.28310 -0.00307 0.00000 -0.04577 -0.04514 -1.32824 D10 -1.56089 -0.00514 0.00000 -0.11873 -0.11959 -1.68048 D11 1.72025 -0.00143 0.00000 -0.01792 -0.01847 1.70178 D12 0.52171 -0.00251 0.00000 -0.07903 -0.07974 0.44196 D13 -2.48033 0.00119 0.00000 0.02177 0.02137 -2.45896 D14 2.43642 0.00067 0.00000 -0.03497 -0.03545 2.40097 D15 -0.56561 0.00438 0.00000 0.06584 0.06566 -0.49995 D16 0.88420 -0.00510 0.00000 -0.03012 -0.03076 0.85344 D17 2.96487 -0.00165 0.00000 -0.01001 -0.01039 2.95448 D18 -1.31216 0.00086 0.00000 0.01756 0.01700 -1.29515 D19 3.01997 -0.00348 0.00000 -0.03319 -0.03318 2.98679 D20 -1.18255 -0.00003 0.00000 -0.01307 -0.01280 -1.19535 D21 0.82362 0.00248 0.00000 0.01449 0.01459 0.83820 D22 -1.25403 -0.00148 0.00000 0.00588 0.00567 -1.24837 D23 0.82663 0.00197 0.00000 0.02599 0.02604 0.85267 D24 2.83280 0.00448 0.00000 0.05356 0.05343 2.88622 D25 1.67334 -0.00534 0.00000 -0.05166 -0.05223 1.62112 D26 -0.48098 -0.00336 0.00000 -0.03239 -0.03298 -0.51396 D27 -2.54464 -0.00289 0.00000 -0.02547 -0.02598 -2.57061 D28 -0.54424 0.00106 0.00000 -0.00107 -0.00095 -0.54520 D29 -2.69857 0.00304 0.00000 0.01819 0.01830 -2.68027 D30 1.52096 0.00351 0.00000 0.02511 0.02530 1.54626 D31 -2.57721 -0.00228 0.00000 -0.02595 -0.02587 -2.60307 D32 1.55166 -0.00030 0.00000 -0.00669 -0.00662 1.54504 D33 -0.51200 0.00017 0.00000 0.00024 0.00039 -0.51161 D34 -3.13527 0.00004 0.00000 0.01113 0.01133 -3.12395 D35 -0.90540 0.00001 0.00000 -0.01795 -0.01811 -0.92351 D36 1.23307 -0.00237 0.00000 -0.02283 -0.02275 1.21033 D37 -1.02761 0.00075 0.00000 0.01659 0.01677 -1.01083 D38 1.20226 0.00073 0.00000 -0.01249 -0.01266 1.18960 D39 -2.94245 -0.00165 0.00000 -0.01736 -0.01730 -2.95975 D40 1.01253 0.00020 0.00000 0.01560 0.01568 1.02821 D41 -3.04079 0.00018 0.00000 -0.01348 -0.01375 -3.05454 D42 -0.90232 -0.00220 0.00000 -0.01836 -0.01839 -0.92071 D43 0.93571 -0.00037 0.00000 0.00164 0.00161 0.93732 D44 -1.23040 0.00065 0.00000 0.01296 0.01298 -1.21742 D45 3.03943 -0.00033 0.00000 0.00069 0.00068 3.04011 D46 -1.20090 0.00030 0.00000 0.00577 0.00587 -1.19503 D47 2.91617 0.00132 0.00000 0.01709 0.01724 2.93341 D48 0.90281 0.00034 0.00000 0.00482 0.00494 0.90776 D49 3.09482 -0.00174 0.00000 -0.01634 -0.01651 3.07831 D50 0.92871 -0.00072 0.00000 -0.00503 -0.00514 0.92357 D51 -1.08465 -0.00170 0.00000 -0.01730 -0.01744 -1.10208 D52 -3.09273 -0.00160 0.00000 -0.00802 -0.00795 -3.10068 D53 1.03718 0.00132 0.00000 0.01106 0.01080 1.04798 D54 -1.15200 -0.00106 0.00000 -0.01633 -0.01607 -1.16807 D55 1.11423 -0.00093 0.00000 0.00068 0.00079 1.11502 D56 -1.03905 0.00199 0.00000 0.01976 0.01953 -1.01951 D57 3.05496 -0.00038 0.00000 -0.00763 -0.00733 3.04763 D58 -0.98459 -0.00077 0.00000 0.00311 0.00307 -0.98152 D59 -3.13787 0.00215 0.00000 0.02219 0.02182 -3.11605 D60 0.95614 -0.00022 0.00000 -0.00520 -0.00505 0.95109 D61 3.05126 0.00137 0.00000 0.00945 0.00933 3.06059 D62 -1.06081 0.00133 0.00000 0.01112 0.01065 -1.05016 D63 1.22396 -0.00220 0.00000 -0.01102 -0.01039 1.21357 D64 0.95039 0.00159 0.00000 0.01263 0.01247 0.96286 D65 3.12150 0.00155 0.00000 0.01431 0.01380 3.13529 D66 -0.87692 -0.00198 0.00000 -0.00784 -0.00725 -0.88416 D67 -1.14933 0.00078 0.00000 0.00175 0.00164 -1.14769 D68 1.02178 0.00073 0.00000 0.00343 0.00296 1.02474 D69 -2.97663 -0.00280 0.00000 -0.01871 -0.01808 -2.99472 D70 1.94421 -0.00028 0.00000 -0.00422 -0.00482 1.93940 D71 -0.85412 -0.00099 0.00000 -0.00876 -0.00908 -0.86320 D72 -0.17235 0.00055 0.00000 0.00497 0.00451 -0.16784 D73 -2.97068 -0.00016 0.00000 0.00042 0.00024 -2.97044 D74 -2.31130 -0.00368 0.00000 -0.02600 -0.02596 -2.33726 D75 1.17355 -0.00439 0.00000 -0.03055 -0.03023 1.14332 D76 -3.08440 -0.00122 0.00000 -0.02781 -0.02852 -3.11292 D77 0.97619 -0.00261 0.00000 -0.01527 -0.01624 0.95994 D78 -1.09310 0.00199 0.00000 0.01210 0.01137 -1.08173 D79 -0.08105 -0.00438 0.00000 -0.12574 -0.12546 -0.20651 D80 -2.30365 -0.00577 0.00000 -0.11320 -0.11319 -2.41683 D81 1.91025 -0.00117 0.00000 -0.08583 -0.08557 1.82468 D82 0.87242 0.00124 0.00000 0.03658 0.03636 0.90878 D83 -1.32572 0.00490 0.00000 0.06799 0.06746 -1.25826 D84 2.93746 0.00051 0.00000 0.02444 0.02434 2.96180 D85 3.14112 -0.00020 0.00000 0.01640 0.01565 -3.12642 D86 0.94298 0.00346 0.00000 0.04782 0.04675 0.98973 D87 -1.07702 -0.00092 0.00000 0.00427 0.00362 -1.07340 D88 -1.21139 -0.00099 0.00000 0.00991 0.00987 -1.20151 D89 2.87365 0.00267 0.00000 0.04132 0.04098 2.91463 D90 0.85365 -0.00172 0.00000 -0.00223 -0.00215 0.85150 D91 1.31571 -0.00175 0.00000 -0.02449 -0.02427 1.29144 D92 -0.75274 -0.00192 0.00000 -0.02688 -0.02673 -0.77947 D93 -2.89699 -0.00140 0.00000 -0.01992 -0.01976 -2.91675 D94 -0.78845 -0.00063 0.00000 -0.03447 -0.03460 -0.82305 D95 -2.85689 -0.00079 0.00000 -0.03686 -0.03707 -2.89396 D96 1.28204 -0.00028 0.00000 -0.02990 -0.03009 1.25194 D97 -2.84710 0.00058 0.00000 -0.00747 -0.00742 -2.85452 D98 1.36764 0.00041 0.00000 -0.00986 -0.00988 1.35776 D99 -0.77661 0.00093 0.00000 -0.00290 -0.00291 -0.77953 D100 -0.92245 -0.00115 0.00000 -0.01351 -0.01343 -0.93589 D101 -3.10326 0.00166 0.00000 0.01116 0.01155 -3.09171 D102 1.20301 -0.00254 0.00000 -0.02943 -0.02968 1.17333 D103 1.24922 -0.00142 0.00000 -0.02186 -0.02182 1.22740 D104 -0.93159 0.00139 0.00000 0.00281 0.00316 -0.92843 D105 -2.90850 -0.00280 0.00000 -0.03778 -0.03807 -2.94657 D106 -3.02526 -0.00074 0.00000 -0.01259 -0.01257 -3.03782 D107 1.07712 0.00207 0.00000 0.01208 0.01241 1.08954 D108 -0.89979 -0.00213 0.00000 -0.02851 -0.02881 -0.92860 D109 0.88639 0.00209 0.00000 0.02702 0.02709 0.91348 D110 3.04209 -0.00467 0.00000 -0.02326 -0.02365 3.01844 D111 -1.28111 0.00331 0.00000 0.03673 0.03703 -1.24407 D112 3.03875 0.00308 0.00000 0.03306 0.03310 3.07185 D113 -1.08873 -0.00369 0.00000 -0.01721 -0.01763 -1.10637 D114 0.87125 0.00429 0.00000 0.04277 0.04305 0.91430 D115 -1.21155 0.00100 0.00000 0.01679 0.01698 -1.19457 D116 0.94415 -0.00577 0.00000 -0.03349 -0.03376 0.91039 D117 2.90413 0.00221 0.00000 0.02650 0.02693 2.93106 D118 -0.85834 -0.00183 0.00000 -0.03513 -0.03482 -0.89316 D119 1.39395 -0.00020 0.00000 -0.05666 -0.05634 1.33761 D120 -2.91148 0.00098 0.00000 -0.01616 -0.01597 -2.92745 D121 -2.92943 -0.00322 0.00000 -0.04780 -0.04742 -2.97685 D122 -0.67714 -0.00159 0.00000 -0.06934 -0.06894 -0.74607 D123 1.30062 -0.00042 0.00000 -0.02884 -0.02857 1.27205 D124 1.27548 -0.00271 0.00000 -0.02889 -0.02929 1.24619 D125 -2.75542 -0.00108 0.00000 -0.05042 -0.05080 -2.80622 D126 -0.77766 0.00009 0.00000 -0.00992 -0.01043 -0.78810 D127 1.58755 0.00053 0.00000 0.01592 0.01709 1.60464 D128 -2.57226 0.00128 0.00000 0.00603 0.00583 -2.56643 D129 -0.42170 -0.00244 0.00000 -0.03048 -0.03100 -0.45270 D130 -1.97025 -0.00342 0.00000 -0.03035 -0.03045 -2.00070 D131 2.16150 -0.00463 0.00000 -0.02807 -0.02796 2.13354 D132 -0.00400 0.00388 0.00000 0.03994 0.04059 0.03659 D133 -0.80958 0.00164 0.00000 0.01235 0.01182 -0.79776 D134 -2.86258 -0.00244 0.00000 -0.03397 -0.03451 -2.89708 D135 1.40949 -0.00045 0.00000 -0.02300 -0.02327 1.38622 D136 -3.04080 0.00163 0.00000 0.03540 0.03508 -3.00572 D137 1.18938 -0.00245 0.00000 -0.01092 -0.01124 1.17814 D138 -0.82174 -0.00046 0.00000 0.00005 0.00000 -0.82174 D139 1.22964 0.00218 0.00000 0.02364 0.02338 1.25302 D140 -0.82336 -0.00190 0.00000 -0.02268 -0.02294 -0.84630 D141 -2.83448 0.00009 0.00000 -0.01171 -0.01171 -2.84618 D142 1.77391 0.00127 0.00000 -0.00160 -0.00117 1.77275 D143 -1.15898 0.00046 0.00000 -0.02353 -0.02311 -1.18209 D144 -2.41377 -0.00311 0.00000 -0.01825 -0.01954 -2.43331 D145 0.93652 -0.00393 0.00000 -0.04019 -0.04148 0.89504 D146 -0.43822 0.00273 0.00000 0.03461 0.03479 -0.40343 D147 2.91207 0.00191 0.00000 0.01267 0.01285 2.92492 D148 -2.63685 -0.00254 0.00000 -0.04868 -0.04845 -2.68530 D149 0.09697 -0.00282 0.00000 -0.04880 -0.04867 0.04831 D150 0.28552 -0.00095 0.00000 -0.02161 -0.02189 0.26364 D151 3.01935 -0.00123 0.00000 -0.02173 -0.02210 2.99725 D152 0.54778 -0.00050 0.00000 -0.00308 -0.00285 0.54492 D153 -1.51259 -0.00118 0.00000 -0.01498 -0.01486 -1.52745 D154 2.67234 0.00172 0.00000 0.01139 0.01123 2.68357 D155 -2.23905 -0.00079 0.00000 -0.00659 -0.00631 -2.24536 D156 1.98376 -0.00147 0.00000 -0.01850 -0.01832 1.96545 D157 -0.11448 0.00142 0.00000 0.00787 0.00777 -0.10672 D158 0.01305 -0.00066 0.00000 0.00145 0.00123 0.01429 D159 2.17045 -0.00283 0.00000 -0.02663 -0.02681 2.14364 D160 -2.06099 -0.00053 0.00000 -0.00453 -0.00465 -2.06564 D161 2.06582 0.00045 0.00000 0.00960 0.00948 2.07530 D162 -2.05997 -0.00171 0.00000 -0.01848 -0.01856 -2.07853 D163 -0.00823 0.00059 0.00000 0.00362 0.00360 -0.00462 D164 -2.15591 0.00200 0.00000 0.02668 0.02668 -2.12923 D165 0.00149 -0.00017 0.00000 -0.00140 -0.00136 0.00013 D166 2.05323 0.00213 0.00000 0.02070 0.02080 2.07403 D167 0.80982 0.00134 0.00000 0.01661 0.01703 0.82685 D168 -1.30774 0.00177 0.00000 0.01936 0.01950 -1.28823 D169 2.90520 0.00236 0.00000 0.02337 0.02337 2.92857 D170 -0.88999 -0.00072 0.00000 -0.00008 0.00012 -0.88987 D171 -2.98607 0.00025 0.00000 0.01470 0.01489 -2.97118 D172 1.20628 -0.00104 0.00000 0.00004 0.00023 1.20651 D173 1.20325 0.00079 0.00000 0.01385 0.01386 1.21710 D174 -0.89283 0.00176 0.00000 0.02863 0.02863 -0.86420 D175 -2.98367 0.00047 0.00000 0.01397 0.01396 -2.96970 D176 -2.97269 0.00130 0.00000 0.01960 0.01967 -2.95302 D177 1.21442 0.00227 0.00000 0.03438 0.03444 1.24886 D178 -0.87641 0.00099 0.00000 0.01973 0.01978 -0.85664 D179 0.54403 -0.00392 0.00000 -0.03639 -0.03617 0.50786 D180 2.65488 -0.00083 0.00000 -0.02503 -0.02484 2.63005 D181 -1.58023 0.00018 0.00000 -0.01590 -0.01567 -1.59590 Item Value Threshold Converged? Maximum Force 0.025168 0.000450 NO RMS Force 0.003372 0.000300 NO Maximum Displacement 0.323324 0.001800 NO RMS Displacement 0.082387 0.001200 NO Predicted change in Energy=-1.426114D-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 8 0 1.229720 1.192600 -2.045702 2 6 0 2.598070 1.708832 -0.155337 3 6 0 3.633113 0.672025 0.388525 4 6 0 0.021845 1.330711 1.461701 5 6 0 3.880063 -0.439600 -1.940866 6 6 0 4.962259 -1.481099 0.027757 7 6 0 3.734859 -0.653203 -0.432036 8 6 0 1.280555 1.264474 -0.822751 9 6 0 -0.075146 1.197979 -0.068345 10 6 0 -1.342758 1.233348 2.155525 11 6 0 -2.097378 -0.039374 1.756993 12 6 0 -2.249213 -0.225518 0.230212 13 6 0 -0.863813 -0.111948 -0.480842 14 6 0 -0.086031 -1.448467 -0.243550 15 6 0 1.338220 -1.410199 -0.716009 16 6 0 2.417182 -1.246742 0.061065 17 6 0 2.430451 -1.126286 1.571278 18 6 0 3.265792 0.166020 1.812683 19 1 0 -1.045453 -0.028661 -1.556325 20 6 0 -0.777286 2.471409 -0.634164 21 16 0 -2.995298 -1.923560 -0.077786 22 6 0 -4.723781 -1.353554 -0.088579 23 6 0 -4.783742 -0.126635 -0.984820 24 16 0 -3.480605 1.032000 -0.446145 25 1 0 3.090366 2.306390 -0.931916 26 1 0 2.373220 2.406649 0.656814 27 1 0 4.600627 1.188938 0.413117 28 1 0 0.668107 0.548415 1.867572 29 1 0 0.491451 2.284582 1.727687 30 1 0 3.905001 -1.400493 -2.467938 31 1 0 4.824836 0.076068 -2.144417 32 1 0 3.077028 0.158090 -2.371146 33 1 0 4.970847 -2.440753 -0.497947 34 1 0 4.978321 -1.696839 1.099256 35 1 0 5.894541 -0.956289 -0.210322 36 1 0 -1.955425 2.117222 1.942648 37 1 0 -1.189132 1.230917 3.240793 38 1 0 -3.084394 -0.051105 2.229251 39 1 0 -1.555048 -0.903787 2.160770 40 1 0 -0.624384 -2.230193 -0.793755 41 1 0 -0.139739 -1.731591 0.810650 42 1 0 1.461960 -1.345044 -1.793921 43 1 0 2.916684 -2.001724 2.017760 44 1 0 1.434080 -1.078505 2.011397 45 1 0 2.718777 0.917603 2.386765 46 1 0 4.174050 -0.049102 2.385256 47 1 0 -0.086542 3.322377 -0.599367 48 1 0 -1.656541 2.761712 -0.057650 49 1 0 -1.072912 2.330721 -1.675069 50 1 0 -5.054802 -1.117459 0.927546 51 1 0 -5.348406 -2.165002 -0.474030 52 1 0 -5.749379 0.385706 -0.916460 53 1 0 -4.620625 -0.407705 -2.029154 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4957157 0.1505822 0.1438458 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2538.5511082328 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2538.4696275486 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= 0.999870 0.015358 -0.004835 0.000585 Ang= 1.85 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= 25877907. Iteration 1 A*A^-1 deviation from unit magnitude is 6.55D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 3.68D-15 for 2918 1330. Iteration 1 A^-1*A deviation from unit magnitude is 6.77D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 1.75D-15 for 2887 1944. Error on total polarization charges = 0.01144 SCF Done: E(RB3LYP) = -1651.87978422 A.U. after 11 cycles NFock= 11 Conv=0.99D-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 8 -0.000165434 -0.000318494 -0.001077496 2 6 0.002205137 0.000527291 -0.007021095 3 6 -0.006859429 0.001182049 0.001573361 4 6 -0.001837828 0.002631586 0.001235431 5 6 0.002674001 -0.001498822 -0.001110534 6 6 -0.001055596 0.000555986 0.001121822 7 6 0.001996977 0.002992947 0.000017922 8 6 0.001290789 -0.002287554 -0.000019489 9 6 -0.001254469 -0.004283061 0.001609086 10 6 -0.000911892 -0.001199239 -0.000471102 11 6 -0.003531444 0.000064091 0.001339515 12 6 -0.003594295 0.002054099 0.000431699 13 6 0.003062579 0.000356507 -0.001262443 14 6 0.000900812 0.005609313 0.002684159 15 6 -0.001334647 -0.001734747 0.000085056 16 6 0.002074058 -0.001499025 -0.000663995 17 6 -0.000536793 0.002161960 0.001901940 18 6 -0.001085856 0.001675190 0.000049495 19 1 0.000176047 0.001091688 0.000361514 20 6 -0.001880224 0.000146715 -0.004191551 21 16 0.001954389 -0.001552859 -0.001743098 22 6 -0.001952798 -0.004406662 0.001885137 23 6 0.003606153 -0.002578526 0.002761654 24 16 -0.000147079 -0.002402658 -0.000121298 25 1 0.001331879 0.000291159 0.002325131 26 1 -0.000403238 -0.000369155 0.001161158 27 1 0.000888658 -0.000886192 -0.000231067 28 1 0.000294770 -0.004195885 -0.001769425 29 1 0.000685984 -0.000554388 -0.000114925 30 1 -0.000605108 0.000706215 0.000166176 31 1 0.000359701 0.000639120 0.000234949 32 1 -0.000562677 0.001474107 0.000097923 33 1 0.000436653 0.000431970 -0.000120115 34 1 0.000688923 -0.000762523 -0.000209806 35 1 0.000460243 -0.001106898 -0.000246836 36 1 0.001083918 0.000255771 0.000109990 37 1 0.000198808 -0.000529769 0.000414577 38 1 0.001204393 -0.000233927 0.000240333 39 1 0.001190387 -0.000450443 -0.001001490 40 1 -0.000899687 0.000501121 -0.001266408 41 1 -0.000022754 0.001138547 -0.001148208 42 1 -0.000302214 0.000698733 0.001322592 43 1 -0.000369454 0.000192416 -0.000390947 44 1 0.000835899 0.001283563 0.000667978 45 1 0.000558014 -0.000697766 -0.000132436 46 1 0.001070096 -0.000839597 0.000317421 47 1 -0.000834434 0.000638534 0.000593804 48 1 0.000666673 0.001195676 -0.000147775 49 1 -0.000747610 0.001215152 0.000223142 50 1 0.000144212 0.000086362 -0.000404430 51 1 0.000759912 0.001283095 -0.000122009 52 1 -0.001702779 0.001021084 0.000018757 53 1 -0.000202328 0.000286140 0.000036260 ------------------------------------------------------------------- Cartesian Forces: Max 0.007021095 RMS 0.001673467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008041291 RMS 0.001360353 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.07D-02 DEPred=-1.43D-02 R= 7.48D-01 TightC=F SS= 1.41D+00 RLast= 4.94D-01 DXNew= 5.0454D-01 1.4830D+00 Trust test= 7.48D-01 RLast= 4.94D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00284 0.00295 0.00324 Eigenvalues --- 0.00366 0.00453 0.00478 0.00496 0.00601 Eigenvalues --- 0.00966 0.00977 0.01307 0.01399 0.01715 Eigenvalues --- 0.01753 0.02059 0.02383 0.02701 0.03241 Eigenvalues --- 0.03277 0.03568 0.03810 0.03936 0.03971 Eigenvalues --- 0.04110 0.04220 0.04273 0.04318 0.04619 Eigenvalues --- 0.04781 0.04824 0.04882 0.04945 0.05042 Eigenvalues --- 0.05117 0.05136 0.05190 0.05240 0.05250 Eigenvalues --- 0.05406 0.05477 0.05558 0.05573 0.05650 Eigenvalues --- 0.05833 0.05884 0.05918 0.06067 0.06420 Eigenvalues --- 0.06447 0.06585 0.07083 0.07368 0.07460 Eigenvalues --- 0.07623 0.08055 0.08095 0.08261 0.08328 Eigenvalues --- 0.08397 0.08552 0.09290 0.09423 0.09665 Eigenvalues --- 0.09952 0.10089 0.10539 0.10655 0.10866 Eigenvalues --- 0.10917 0.11024 0.11479 0.12069 0.12328 Eigenvalues --- 0.12724 0.13604 0.14288 0.14791 0.15749 Eigenvalues --- 0.15856 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16358 Eigenvalues --- 0.18090 0.18493 0.19796 0.20093 0.20493 Eigenvalues --- 0.20772 0.21580 0.21733 0.23490 0.24016 Eigenvalues --- 0.24287 0.24387 0.24649 0.25238 0.25460 Eigenvalues --- 0.25936 0.26362 0.26536 0.26622 0.27196 Eigenvalues --- 0.27422 0.27494 0.28282 0.28524 0.28653 Eigenvalues --- 0.28725 0.28908 0.29387 0.30150 0.30535 Eigenvalues --- 0.31832 0.33506 0.33598 0.33804 0.33830 Eigenvalues --- 0.33847 0.33853 0.33982 0.33995 0.34025 Eigenvalues --- 0.34032 0.34048 0.34051 0.34054 0.34069 Eigenvalues --- 0.34084 0.34144 0.34160 0.34213 0.34296 Eigenvalues --- 0.34302 0.34334 0.34360 0.34383 0.34434 Eigenvalues --- 0.34505 0.34759 0.34844 0.34999 0.35441 Eigenvalues --- 0.36105 0.53983 0.85812 RFO step: Lambda=-5.23628452D-03 EMin= 2.29987470D-03 Quartic linear search produced a step of -0.08221. Iteration 1 RMS(Cart)= 0.07430928 RMS(Int)= 0.00129989 Iteration 2 RMS(Cart)= 0.00262046 RMS(Int)= 0.00020506 Iteration 3 RMS(Cart)= 0.00000238 RMS(Int)= 0.00020505 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020505 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31702 0.00025 0.00233 -0.00829 -0.00597 2.31106 R2 2.95310 0.00462 0.00069 0.01401 0.01477 2.96786 R3 2.91456 0.00324 0.00037 0.00874 0.00927 2.92383 R4 2.07225 -0.00152 0.00068 -0.00654 -0.00586 2.06639 R5 2.06758 0.00029 0.00006 0.00055 0.00060 2.06819 R6 2.95179 0.00378 -0.00035 0.01604 0.01575 2.96753 R7 2.93923 0.00005 -0.00136 0.00728 0.00594 2.94517 R8 2.07344 -0.00061 0.00020 -0.00233 -0.00213 2.07131 R9 2.90801 0.00077 -0.00052 0.00473 0.00414 2.91215 R10 2.89875 0.00159 -0.00086 0.00833 0.00744 2.90620 R11 2.06523 -0.00450 -0.00126 -0.00669 -0.00795 2.05728 R12 2.07108 -0.00039 0.00014 -0.00154 -0.00140 2.06968 R13 2.89275 0.00173 0.00075 0.00253 0.00328 2.89603 R14 2.07159 -0.00024 0.00007 -0.00087 -0.00081 2.07079 R15 2.07004 0.00020 0.00020 -0.00021 -0.00001 2.07003 R16 2.05906 -0.00147 -0.00078 -0.00081 -0.00159 2.05747 R17 2.92958 -0.00073 0.00023 -0.00323 -0.00299 2.92659 R18 2.06783 0.00038 0.00040 -0.00046 -0.00006 2.06776 R19 2.06570 -0.00086 0.00004 -0.00236 -0.00233 2.06337 R20 2.07117 -0.00045 0.00006 -0.00141 -0.00135 2.06983 R21 2.88560 0.00084 -0.00042 0.00326 0.00261 2.88821 R22 2.93454 0.00381 0.00089 0.00949 0.01062 2.94516 R23 2.99273 0.00416 0.00471 -0.00167 0.00312 2.99585 R24 2.94869 -0.00003 0.00031 -0.00128 -0.00096 2.94772 R25 2.89572 0.00024 -0.00089 0.00340 0.00256 2.89829 R26 2.07174 -0.00046 -0.00028 -0.00018 -0.00046 2.07128 R27 2.07131 -0.00019 0.00018 -0.00119 -0.00100 2.07031 R28 2.92069 -0.00007 0.00021 -0.00149 -0.00120 2.91949 R29 2.06782 -0.00017 0.00068 -0.00298 -0.00230 2.06552 R30 2.07385 -0.00096 0.00021 -0.00332 -0.00311 2.07075 R31 2.95053 0.00706 0.00450 0.00841 0.01293 2.96346 R32 3.55291 0.00137 -0.00122 0.00787 0.00639 3.55931 R33 3.56309 0.00339 -0.00296 0.02623 0.02296 3.58605 R34 2.95640 0.00804 0.00343 0.01477 0.01816 2.97456 R35 2.06715 -0.00037 0.00108 -0.00496 -0.00388 2.06327 R36 2.83659 -0.00008 -0.00031 0.00072 0.00017 2.83676 R37 2.07323 -0.00157 -0.00003 -0.00400 -0.00403 2.06920 R38 2.06524 -0.00046 -0.00003 -0.00108 -0.00110 2.06414 R39 2.53161 -0.00009 0.00071 -0.00278 -0.00219 2.52942 R40 2.05403 -0.00095 0.00053 -0.00440 -0.00387 2.05016 R41 2.86306 0.00114 -0.00041 0.00284 0.00240 2.86546 R42 2.94344 0.00015 -0.00433 0.01641 0.01205 2.95550 R43 2.07195 -0.00010 -0.00011 0.00014 0.00003 2.07198 R44 2.06036 -0.00104 -0.00028 -0.00161 -0.00189 2.05847 R45 2.06463 0.00001 0.00018 -0.00065 -0.00046 2.06416 R46 2.06927 -0.00116 0.00033 -0.00426 -0.00393 2.06534 R47 2.07223 -0.00002 0.00030 -0.00115 -0.00085 2.07138 R48 2.06122 -0.00133 -0.00014 -0.00290 -0.00303 2.05818 R49 2.06203 -0.00118 0.00083 -0.00615 -0.00532 2.05671 R50 3.43945 0.00209 -0.00285 0.01608 0.01344 3.45289 R51 2.87348 -0.00089 -0.00200 0.00496 0.00326 2.87675 R52 2.06822 -0.00028 0.00012 -0.00117 -0.00105 2.06717 R53 2.06765 -0.00004 -0.00003 0.00002 -0.00002 2.06764 R54 3.44883 0.00324 -0.00233 0.02253 0.02032 3.46914 R55 2.06977 -0.00053 -0.00016 -0.00079 -0.00095 2.06881 R56 2.06685 -0.00019 0.00033 -0.00171 -0.00138 2.06547 A1 2.12380 0.00255 0.00122 0.00993 0.01137 2.13518 A2 1.88668 -0.00122 -0.00329 -0.00031 -0.00357 1.88311 A3 1.87647 -0.00055 0.00404 -0.01456 -0.01057 1.86590 A4 1.80703 -0.00064 0.00043 -0.01397 -0.01357 1.79346 A5 1.90648 -0.00148 -0.00031 -0.00267 -0.00288 1.90359 A6 1.84459 0.00131 -0.00329 0.02570 0.02237 1.86696 A7 2.00778 -0.00042 0.00408 -0.01604 -0.01181 1.99597 A8 1.95853 0.00161 -0.00220 0.02827 0.02589 1.98442 A9 1.85384 -0.00056 0.00065 -0.01488 -0.01441 1.83943 A10 1.79300 -0.00053 0.00078 -0.00525 -0.00451 1.78848 A11 1.93267 -0.00011 -0.00110 -0.00240 -0.00363 1.92905 A12 1.91876 0.00006 -0.00270 0.01242 0.00990 1.92866 A13 1.96945 0.00135 0.00190 -0.00737 -0.00566 1.96379 A14 1.92281 0.00041 0.00010 0.00242 0.00252 1.92532 A15 1.92131 -0.00145 0.00087 -0.00959 -0.00862 1.91270 A16 1.88877 -0.00138 -0.00142 0.00109 -0.00028 1.88849 A17 1.90355 0.00047 -0.00126 0.00732 0.00610 1.90965 A18 1.85406 0.00057 -0.00040 0.00725 0.00684 1.86090 A19 1.93238 -0.00094 0.00002 -0.00591 -0.00591 1.92647 A20 1.90779 0.00006 0.00163 -0.00704 -0.00542 1.90237 A21 1.97781 0.00017 0.00229 -0.00577 -0.00346 1.97434 A22 1.87933 -0.00009 -0.00026 -0.00352 -0.00383 1.87550 A23 1.88358 0.00074 -0.00196 0.01365 0.01170 1.89528 A24 1.87973 0.00008 -0.00198 0.00919 0.00723 1.88696 A25 1.90930 0.00066 0.00168 -0.00267 -0.00100 1.90830 A26 1.99079 -0.00041 0.00052 -0.00317 -0.00265 1.98814 A27 1.93191 -0.00150 -0.00016 -0.00866 -0.00884 1.92307 A28 1.87310 0.00010 -0.00103 0.00633 0.00531 1.87842 A29 1.88483 0.00014 -0.00026 -0.00031 -0.00059 1.88424 A30 1.87018 0.00108 -0.00087 0.00918 0.00830 1.87848 A31 1.98841 0.00067 0.00010 0.00986 0.01018 1.99859 A32 1.92714 0.00074 0.00284 -0.00714 -0.00427 1.92286 A33 1.67491 -0.00098 -0.00172 -0.00837 -0.01045 1.66446 A34 1.86686 -0.00126 -0.00294 0.00537 0.00225 1.86910 A35 2.04248 0.00077 0.00420 -0.00607 -0.00173 2.04075 A36 1.96043 0.00025 -0.00203 0.00500 0.00306 1.96349 A37 2.07593 -0.00240 -0.00050 -0.01460 -0.01553 2.06040 A38 2.03292 -0.00195 0.00159 -0.02053 -0.01931 2.01361 A39 2.15063 0.00441 0.00020 0.02197 0.02202 2.17265 A40 2.00899 0.00373 0.00064 0.02308 0.02368 2.03268 A41 1.94089 -0.00130 -0.00087 0.00247 0.00155 1.94245 A42 1.89496 -0.00319 -0.00229 -0.01116 -0.01345 1.88151 A43 1.92159 -0.00221 0.00191 -0.02903 -0.02686 1.89472 A44 1.75355 -0.00213 -0.00139 -0.01670 -0.01775 1.73579 A45 1.93531 0.00536 0.00196 0.03186 0.03371 1.96902 A46 1.95322 -0.00036 0.00107 -0.00682 -0.00585 1.94737 A47 1.93708 0.00026 -0.00019 0.00215 0.00201 1.93908 A48 1.90001 0.00026 -0.00032 0.00379 0.00345 1.90346 A49 1.92188 0.00043 0.00023 -0.00083 -0.00062 1.92126 A50 1.90148 -0.00077 -0.00031 -0.00402 -0.00425 1.89723 A51 1.84665 0.00018 -0.00059 0.00642 0.00580 1.85246 A52 1.98813 0.00083 0.00094 -0.00939 -0.00853 1.97960 A53 1.91863 0.00093 -0.00235 0.01890 0.01650 1.93513 A54 1.89142 -0.00026 -0.00215 0.01171 0.00950 1.90092 A55 1.91393 -0.00147 0.00244 -0.01715 -0.01465 1.89927 A56 1.89351 -0.00047 0.00179 -0.01156 -0.00971 1.88380 A57 1.85305 0.00040 -0.00091 0.00874 0.00765 1.86070 A58 1.93258 -0.00052 0.00013 0.00013 -0.00003 1.93255 A59 1.88555 0.00109 -0.00361 0.01774 0.01429 1.89985 A60 1.91579 -0.00099 -0.00106 -0.00323 -0.00420 1.91159 A61 1.92112 0.00027 0.00522 -0.01664 -0.01103 1.91009 A62 1.94724 0.00287 0.00115 0.02016 0.02158 1.96882 A63 1.85920 -0.00285 -0.00222 -0.01886 -0.02153 1.83767 A64 1.96429 -0.00052 0.00037 0.00455 0.00498 1.96927 A65 2.00373 -0.00121 0.00023 -0.01082 -0.01062 1.99312 A66 1.85022 0.00111 0.00103 0.00130 0.00226 1.85248 A67 1.88590 0.00205 0.00148 0.00287 0.00442 1.89033 A68 1.88173 -0.00061 0.00011 0.00101 0.00113 1.88285 A69 1.87205 -0.00090 -0.00353 0.00153 -0.00204 1.87001 A70 1.98471 0.00245 0.00405 -0.00573 -0.00247 1.98224 A71 1.86366 -0.00134 0.00299 -0.02475 -0.02175 1.84191 A72 1.92111 0.00036 -0.00012 0.01203 0.01231 1.93342 A73 1.90277 -0.00171 -0.00668 0.01200 0.00559 1.90836 A74 1.93568 -0.00071 -0.00017 -0.00065 -0.00064 1.93505 A75 1.84944 0.00078 -0.00055 0.00717 0.00666 1.85610 A76 2.19533 0.00457 -0.00141 0.01291 0.01120 2.20653 A77 2.00609 -0.00228 -0.00085 0.00049 -0.00045 2.00564 A78 2.06715 -0.00216 0.00192 -0.00839 -0.00647 2.06068 A79 2.15929 -0.00079 -0.00060 0.01215 0.01151 2.17080 A80 1.85816 -0.00021 0.00136 -0.01459 -0.01371 1.84445 A81 2.20799 0.00120 -0.00084 0.00556 0.00515 2.21315 A82 1.79789 -0.00007 -0.00064 -0.00383 -0.00490 1.79299 A83 1.92443 0.00031 -0.00007 0.00751 0.00752 1.93196 A84 1.97998 -0.00024 0.00293 -0.01482 -0.01165 1.96832 A85 1.94068 0.00036 -0.00052 0.00365 0.00323 1.94391 A86 1.97271 -0.00003 -0.00190 0.01103 0.00921 1.98192 A87 1.85030 -0.00030 0.00016 -0.00306 -0.00295 1.84734 A88 1.82829 0.00047 0.00093 -0.00322 -0.00268 1.82561 A89 1.95580 -0.00026 0.00128 -0.00213 -0.00078 1.95503 A90 1.92496 -0.00018 0.00016 -0.00627 -0.00595 1.91901 A91 1.96456 -0.00025 0.00017 0.00225 0.00259 1.96715 A92 1.94215 -0.00034 -0.00234 0.00145 -0.00083 1.94132 A93 1.85009 0.00053 -0.00028 0.00749 0.00715 1.85724 A94 1.91597 -0.00120 0.00153 -0.01363 -0.01213 1.90384 A95 1.96956 -0.00011 0.00184 -0.00747 -0.00565 1.96391 A96 1.94185 -0.00054 0.00010 -0.00208 -0.00199 1.93987 A97 1.85924 0.00039 -0.00195 0.00708 0.00508 1.86432 A98 1.87652 0.00088 -0.00114 0.00903 0.00787 1.88439 A99 1.89665 0.00067 -0.00066 0.00837 0.00772 1.90438 A100 1.66592 0.00254 0.00283 -0.00462 -0.00337 1.66255 A101 1.86883 -0.00104 -0.00177 -0.00406 -0.00619 1.86264 A102 1.92760 -0.00010 -0.00065 0.00403 0.00344 1.93104 A103 1.88807 0.00012 0.00257 -0.01503 -0.01229 1.87577 A104 1.94039 0.00039 0.00137 -0.00142 -0.00004 1.94035 A105 1.94792 0.00033 -0.00076 0.00601 0.00532 1.95324 A106 1.89061 0.00029 -0.00070 0.00992 0.00916 1.89977 A107 1.88612 -0.00006 0.00027 0.00002 -0.00005 1.88607 A108 1.95564 -0.00056 -0.00173 0.00352 0.00199 1.95763 A109 1.92789 0.00026 0.00174 -0.00590 -0.00423 1.92366 A110 1.89033 0.00005 0.00169 -0.01289 -0.01105 1.87929 A111 1.91610 -0.00044 -0.00100 0.00260 0.00167 1.91777 A112 1.88735 0.00073 -0.00096 0.01243 0.01143 1.89878 A113 1.72014 0.00134 0.00122 0.01024 0.00963 1.72977 D1 0.59520 0.00095 -0.00317 0.02403 0.02075 0.61595 D2 -1.44629 0.00076 -0.00540 0.02135 0.01608 -1.43021 D3 2.73976 0.00012 -0.00132 -0.00052 -0.00162 2.73814 D4 -1.48894 0.00107 -0.00169 0.03640 0.03452 -1.45442 D5 2.75276 0.00088 -0.00391 0.03373 0.02984 2.78260 D6 0.65562 0.00024 0.00017 0.01186 0.01215 0.66777 D7 2.81038 0.00042 0.00185 0.01396 0.01557 2.82596 D8 0.76890 0.00023 -0.00037 0.01129 0.01090 0.77980 D9 -1.32824 -0.00041 0.00371 -0.01058 -0.00680 -1.33504 D10 -1.68048 0.00026 0.00983 -0.03073 -0.02098 -1.70146 D11 1.70178 0.00031 0.00152 0.03798 0.03936 1.74114 D12 0.44196 -0.00025 0.00656 -0.03677 -0.03022 0.41175 D13 -2.45896 -0.00020 -0.00176 0.03194 0.03012 -2.42884 D14 2.40097 0.00033 0.00291 -0.01537 -0.01250 2.38848 D15 -0.49995 0.00038 -0.00540 0.05334 0.04784 -0.45211 D16 0.85344 -0.00010 0.00253 -0.01334 -0.01059 0.84284 D17 2.95448 -0.00072 0.00085 -0.00480 -0.00377 2.95071 D18 -1.29515 -0.00068 -0.00140 -0.00532 -0.00647 -1.30162 D19 2.98679 0.00129 0.00273 0.00902 0.01164 2.99843 D20 -1.19535 0.00066 0.00105 0.01755 0.01847 -1.17688 D21 0.83820 0.00070 -0.00120 0.01703 0.01576 0.85397 D22 -1.24837 0.00102 -0.00047 0.01949 0.01904 -1.22933 D23 0.85267 0.00040 -0.00214 0.02803 0.02587 0.87854 D24 2.88622 0.00043 -0.00439 0.02751 0.02316 2.90939 D25 1.62112 -0.00014 0.00429 0.00877 0.01309 1.63420 D26 -0.51396 0.00002 0.00271 0.00932 0.01210 -0.50185 D27 -2.57061 -0.00036 0.00214 0.00540 0.00754 -2.56308 D28 -0.54520 -0.00017 0.00008 0.01607 0.01609 -0.52911 D29 -2.68027 -0.00001 -0.00150 0.01662 0.01510 -2.66516 D30 1.54626 -0.00039 -0.00208 0.01270 0.01054 1.55680 D31 -2.60307 0.00021 0.00213 0.01606 0.01827 -2.58481 D32 1.54504 0.00037 0.00054 0.01661 0.01728 1.56232 D33 -0.51161 -0.00001 -0.00003 0.01269 0.01272 -0.49890 D34 -3.12395 0.00033 -0.00093 0.01796 0.01703 -3.10692 D35 -0.92351 -0.00077 0.00149 -0.00091 0.00075 -0.92276 D36 1.21033 0.00295 0.00187 0.03302 0.03485 1.24518 D37 -1.01083 -0.00023 -0.00138 0.01604 0.01460 -0.99623 D38 1.18960 -0.00133 0.00104 -0.00282 -0.00168 1.18792 D39 -2.95975 0.00239 0.00142 0.03111 0.03243 -2.92732 D40 1.02821 -0.00016 -0.00129 0.02062 0.01928 1.04749 D41 -3.05454 -0.00126 0.00113 0.00175 0.00300 -3.05154 D42 -0.92071 0.00246 0.00151 0.03568 0.03711 -0.88360 D43 0.93732 0.00133 -0.00013 0.02592 0.02570 0.96301 D44 -1.21742 0.00084 -0.00107 0.03037 0.02926 -1.18816 D45 3.04011 0.00031 -0.00006 0.01911 0.01899 3.05910 D46 -1.19503 0.00090 -0.00048 0.02691 0.02639 -1.16864 D47 2.93341 0.00041 -0.00142 0.03136 0.02996 2.96337 D48 0.90776 -0.00012 -0.00041 0.02010 0.01968 0.92744 D49 3.07831 0.00072 0.00136 0.01391 0.01521 3.09352 D50 0.92357 0.00023 0.00042 0.01835 0.01877 0.94234 D51 -1.10208 -0.00030 0.00143 0.00710 0.00850 -1.09358 D52 -3.10068 0.00005 0.00065 0.01192 0.01273 -3.08795 D53 1.04798 -0.00042 -0.00089 0.01080 0.00994 1.05792 D54 -1.16807 -0.00025 0.00132 0.00398 0.00516 -1.16291 D55 1.11502 0.00069 -0.00006 0.02418 0.02424 1.13926 D56 -1.01951 0.00022 -0.00161 0.02305 0.02145 -0.99806 D57 3.04763 0.00039 0.00060 0.01624 0.01666 3.06429 D58 -0.98152 0.00044 -0.00025 0.02122 0.02111 -0.96041 D59 -3.11605 -0.00003 -0.00179 0.02009 0.01832 -3.09773 D60 0.95109 0.00014 0.00041 0.01328 0.01353 0.96462 D61 3.06059 -0.00008 -0.00077 0.00568 0.00472 3.06531 D62 -1.05016 0.00038 -0.00088 0.01696 0.01613 -1.03404 D63 1.21357 0.00057 0.00085 0.01693 0.01791 1.23147 D64 0.96286 -0.00041 -0.00103 0.00160 0.00040 0.96326 D65 3.13529 0.00005 -0.00113 0.01288 0.01180 -3.13609 D66 -0.88416 0.00024 0.00060 0.01286 0.01358 -0.87058 D67 -1.14769 -0.00041 -0.00013 -0.00166 -0.00197 -1.14966 D68 1.02474 0.00005 -0.00024 0.00963 0.00944 1.03418 D69 -2.99472 0.00024 0.00149 0.00960 0.01122 -2.98350 D70 1.93940 -0.00021 0.00040 -0.03377 -0.03323 1.90617 D71 -0.86320 -0.00107 0.00075 -0.04289 -0.04192 -0.90513 D72 -0.16784 -0.00070 -0.00037 -0.03755 -0.03788 -0.20572 D73 -2.97044 -0.00156 -0.00002 -0.04667 -0.04658 -3.01702 D74 -2.33726 0.00020 0.00213 -0.04445 -0.04233 -2.37959 D75 1.14332 -0.00065 0.00249 -0.05358 -0.05102 1.09230 D76 -3.11292 0.00164 0.00234 0.06012 0.06235 -3.05057 D77 0.95994 0.00231 0.00134 0.06303 0.06455 1.02449 D78 -1.08173 -0.00182 -0.00094 0.04671 0.04546 -1.03626 D79 -0.20651 0.00152 0.01031 -0.00645 0.00375 -0.20276 D80 -2.41683 0.00218 0.00931 -0.00354 0.00595 -2.41089 D81 1.82468 -0.00195 0.00704 -0.01985 -0.01314 1.81154 D82 0.90878 -0.00083 -0.00299 -0.01611 -0.01900 0.88978 D83 -1.25826 -0.00222 -0.00555 -0.01504 -0.02056 -1.27882 D84 2.96180 -0.00116 -0.00200 -0.01162 -0.01351 2.94829 D85 -3.12642 0.00135 -0.00129 -0.00654 -0.00769 -3.13410 D86 0.98973 -0.00004 -0.00384 -0.00547 -0.00924 0.98048 D87 -1.07340 0.00102 -0.00030 -0.00205 -0.00219 -1.07559 D88 -1.20151 0.00045 -0.00081 -0.02531 -0.02631 -1.22783 D89 2.91463 -0.00094 -0.00337 -0.02424 -0.02787 2.88676 D90 0.85150 0.00012 0.00018 -0.02082 -0.02082 0.83068 D91 1.29144 0.00032 0.00200 -0.04555 -0.04345 1.24799 D92 -0.77947 0.00070 0.00220 -0.04046 -0.03817 -0.81764 D93 -2.91675 0.00031 0.00162 -0.04441 -0.04267 -2.95942 D94 -0.82305 -0.00150 0.00284 -0.05866 -0.05594 -0.87899 D95 -2.89396 -0.00112 0.00305 -0.05356 -0.05067 -2.94463 D96 1.25194 -0.00151 0.00247 -0.05751 -0.05517 1.19678 D97 -2.85452 0.00000 0.00061 -0.02949 -0.02884 -2.88336 D98 1.35776 0.00038 0.00081 -0.02440 -0.02357 1.33419 D99 -0.77953 -0.00001 0.00024 -0.02835 -0.02807 -0.80759 D100 -0.93589 -0.00081 0.00110 -0.03334 -0.03227 -0.96815 D101 -3.09171 -0.00021 -0.00095 -0.01855 -0.01943 -3.11114 D102 1.17333 -0.00105 0.00244 -0.04581 -0.04343 1.12991 D103 1.22740 -0.00041 0.00179 -0.03602 -0.03428 1.19312 D104 -0.92843 0.00019 -0.00026 -0.02123 -0.02144 -0.94987 D105 -2.94657 -0.00066 0.00313 -0.04849 -0.04543 -2.99200 D106 -3.03782 -0.00040 0.00103 -0.03106 -0.03008 -3.06790 D107 1.08954 0.00020 -0.00102 -0.01628 -0.01724 1.07230 D108 -0.92860 -0.00064 0.00237 -0.04353 -0.04123 -0.96984 D109 0.91348 0.00017 -0.00223 0.01332 0.01103 0.92451 D110 3.01844 0.00088 0.00194 0.00419 0.00652 3.02496 D111 -1.24407 -0.00244 -0.00304 -0.01011 -0.01346 -1.25754 D112 3.07185 0.00087 -0.00272 0.01810 0.01532 3.08717 D113 -1.10637 0.00157 0.00145 0.00898 0.01080 -1.09556 D114 0.91430 -0.00174 -0.00354 -0.00533 -0.00918 0.90512 D115 -1.19457 0.00029 -0.00140 0.01281 0.01134 -1.18323 D116 0.91039 0.00100 0.00278 0.00368 0.00683 0.91722 D117 2.93106 -0.00231 -0.00221 -0.01062 -0.01316 2.91790 D118 -0.89316 0.00063 0.00286 0.00937 0.01221 -0.88095 D119 1.33761 0.00026 0.00463 0.00078 0.00542 1.34303 D120 -2.92745 -0.00005 0.00131 0.00457 0.00589 -2.92156 D121 -2.97685 -0.00056 0.00390 -0.00210 0.00156 -2.97529 D122 -0.74607 -0.00093 0.00567 -0.01068 -0.00523 -0.75130 D123 1.27205 -0.00125 0.00235 -0.00690 -0.00476 1.26729 D124 1.24619 0.00101 0.00241 0.01946 0.02216 1.26834 D125 -2.80622 0.00064 0.00418 0.01087 0.01537 -2.79085 D126 -0.78810 0.00033 0.00086 0.01466 0.01583 -0.77226 D127 1.60464 -0.00210 -0.00141 -0.08414 -0.08558 1.51906 D128 -2.56643 -0.00190 -0.00048 -0.08292 -0.08343 -2.64986 D129 -0.45270 0.00000 0.00255 -0.07947 -0.07646 -0.52917 D130 -2.00070 0.00076 0.00250 0.07824 0.08057 -1.92013 D131 2.13354 0.00015 0.00230 0.06651 0.06860 2.20214 D132 0.03659 -0.00003 -0.00334 0.08711 0.08353 0.12012 D133 -0.79776 -0.00185 -0.00097 -0.05548 -0.05623 -0.85399 D134 -2.89708 -0.00028 0.00284 -0.05005 -0.04708 -2.94416 D135 1.38622 -0.00064 0.00191 -0.05112 -0.04912 1.33710 D136 -3.00572 -0.00192 -0.00288 -0.05579 -0.05851 -3.06423 D137 1.17814 -0.00035 0.00092 -0.05036 -0.04935 1.12879 D138 -0.82174 -0.00072 0.00000 -0.05142 -0.05140 -0.87313 D139 1.25302 -0.00179 -0.00192 -0.05921 -0.06100 1.19202 D140 -0.84630 -0.00022 0.00189 -0.05378 -0.05185 -0.89815 D141 -2.84618 -0.00059 0.00096 -0.05484 -0.05389 -2.90007 D142 1.77275 0.00187 0.00010 0.08008 0.08021 1.85295 D143 -1.18209 0.00135 0.00190 0.04938 0.05144 -1.13065 D144 -2.43331 0.00055 0.00161 0.05344 0.05506 -2.37825 D145 0.89504 0.00003 0.00341 0.02274 0.02630 0.92133 D146 -0.40343 0.00006 -0.00286 0.06893 0.06616 -0.33727 D147 2.92492 -0.00045 -0.00106 0.03823 0.03739 2.96231 D148 -2.68530 0.00082 0.00398 0.01035 0.01490 -2.67040 D149 0.04831 0.00145 0.00400 0.01788 0.02228 0.07058 D150 0.26364 0.00137 0.00180 0.04298 0.04513 0.30877 D151 2.99725 0.00200 0.00182 0.05052 0.05250 3.04975 D152 0.54492 0.00150 0.00023 0.05254 0.05261 0.59754 D153 -1.52745 0.00097 0.00122 0.04689 0.04805 -1.47940 D154 2.68357 0.00129 -0.00092 0.05531 0.05428 2.73785 D155 -2.24536 0.00113 0.00052 0.04159 0.04217 -2.20319 D156 1.96545 0.00060 0.00151 0.03594 0.03761 2.00305 D157 -0.10672 0.00092 -0.00064 0.04437 0.04383 -0.06288 D158 0.01429 -0.00038 -0.00010 -0.03929 -0.03925 -0.02497 D159 2.14364 -0.00054 0.00220 -0.04272 -0.04048 2.10315 D160 -2.06564 -0.00027 0.00038 -0.03065 -0.03017 -2.09581 D161 2.07530 0.00012 -0.00078 -0.03094 -0.03169 2.04361 D162 -2.07853 -0.00004 0.00153 -0.03437 -0.03293 -2.11146 D163 -0.00462 0.00022 -0.00030 -0.02230 -0.02261 -0.02723 D164 -2.12923 -0.00003 -0.00219 -0.02480 -0.02687 -2.15610 D165 0.00013 -0.00019 0.00011 -0.02823 -0.02810 -0.02798 D166 2.07403 0.00007 -0.00171 -0.01616 -0.01779 2.05625 D167 0.82685 0.00067 -0.00140 0.04825 0.04666 0.87351 D168 -1.28823 0.00090 -0.00160 0.05015 0.04856 -1.23968 D169 2.92857 0.00054 -0.00192 0.04485 0.04290 2.97147 D170 -0.88987 0.00071 -0.00001 0.01664 0.01681 -0.87306 D171 -2.97118 0.00102 -0.00122 0.03043 0.02928 -2.94190 D172 1.20651 0.00028 -0.00002 0.01633 0.01631 1.22282 D173 1.21710 0.00015 -0.00114 0.01815 0.01708 1.23418 D174 -0.86420 0.00046 -0.00235 0.03195 0.02955 -0.83465 D175 -2.96970 -0.00028 -0.00115 0.01784 0.01658 -2.95312 D176 -2.95302 0.00102 -0.00162 0.03400 0.03253 -2.92049 D177 1.24886 0.00133 -0.00283 0.04779 0.04500 1.29387 D178 -0.85664 0.00059 -0.00163 0.03369 0.03204 -0.82460 D179 0.50786 0.00038 0.00297 -0.06381 -0.06118 0.44668 D180 2.63005 -0.00030 0.00204 -0.06712 -0.06524 2.56481 D181 -1.59590 0.00036 0.00129 -0.05819 -0.05699 -1.65289 Item Value Threshold Converged? Maximum Force 0.008041 0.000450 NO RMS Force 0.001360 0.000300 NO Maximum Displacement 0.403595 0.001800 NO RMS Displacement 0.073942 0.001200 NO Predicted change in Energy=-3.295378D-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 8 0 1.224671 1.225354 -2.001633 2 6 0 2.612710 1.698886 -0.125907 3 6 0 3.666006 0.662591 0.406269 4 6 0 -0.061391 1.406151 1.482997 5 6 0 3.895716 -0.416760 -1.958824 6 6 0 5.010384 -1.472435 -0.013273 7 6 0 3.772646 -0.649986 -0.449169 8 6 0 1.280354 1.262750 -0.780515 9 6 0 -0.095077 1.235012 -0.048142 10 6 0 -1.459803 1.316033 2.116588 11 6 0 -2.167155 0.008786 1.738416 12 6 0 -2.270390 -0.214654 0.213222 13 6 0 -0.860841 -0.089776 -0.462665 14 6 0 -0.058148 -1.414086 -0.180562 15 6 0 1.354288 -1.379618 -0.687797 16 6 0 2.462015 -1.254850 0.053138 17 6 0 2.541921 -1.206610 1.566599 18 6 0 3.340602 0.112471 1.827698 19 1 0 -1.011069 -0.028292 -1.542367 20 6 0 -0.735846 2.519962 -0.657654 21 16 0 -2.967486 -1.935410 -0.104025 22 6 0 -4.719689 -1.423385 -0.025045 23 6 0 -4.865704 -0.218345 -0.943732 24 16 0 -3.545882 0.984771 -0.518629 25 1 0 3.088845 2.286428 -0.915717 26 1 0 2.397991 2.386268 0.698227 27 1 0 4.623012 1.196939 0.411196 28 1 0 0.566794 0.640539 1.935124 29 1 0 0.390841 2.371363 1.734746 30 1 0 3.910493 -1.373559 -2.492793 31 1 0 4.844954 0.089476 -2.165225 32 1 0 3.090978 0.194491 -2.364009 33 1 0 5.028207 -2.418821 -0.562214 34 1 0 5.032184 -1.708056 1.052668 35 1 0 5.929716 -0.926629 -0.251216 36 1 0 -2.078347 2.174761 1.831338 37 1 0 -1.362089 1.359917 3.206898 38 1 0 -3.170996 -0.029583 2.169154 39 1 0 -1.610523 -0.832791 2.165814 40 1 0 -0.609594 -2.206833 -0.696732 41 1 0 -0.083856 -1.663758 0.882503 42 1 0 1.451084 -1.311221 -1.766201 43 1 0 3.077256 -2.081378 1.954395 44 1 0 1.561689 -1.223218 2.041392 45 1 0 2.780035 0.833200 2.427239 46 1 0 4.267382 -0.087095 2.371524 47 1 0 -0.029586 3.352714 -0.561636 48 1 0 -1.646577 2.817872 -0.139915 49 1 0 -0.954831 2.385709 -1.715272 50 1 0 -5.002636 -1.173998 1.001774 51 1 0 -5.324916 -2.270022 -0.362779 52 1 0 -5.829002 0.285439 -0.814197 53 1 0 -4.766515 -0.525301 -1.988043 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4918634 0.1479740 0.1408123 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 2524.6357863220 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 = 2524.5551622315 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= 0.999995 0.001456 0.000508 -0.002907 Ang= 0.38 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= 26267043. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2932. Iteration 1 A*A^-1 deviation from orthogonality is 2.17D-15 for 2502 1200. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 2932. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2062 1280. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88022707 A.U. after 11 cycles NFock= 11 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 8 0.007175469 0.001308910 -0.001223062 2 6 -0.000788392 0.002116988 0.001524593 3 6 -0.000725308 -0.000907395 0.001008339 4 6 0.000876912 0.001061323 0.000388201 5 6 -0.000238636 0.000014971 -0.000674186 6 6 0.000460983 -0.000149626 0.000243778 7 6 0.001634236 0.000157343 0.000098572 8 6 -0.005989160 -0.001678209 -0.003735267 9 6 -0.000094348 -0.000438820 0.001701155 10 6 0.000018065 0.000239030 0.000830883 11 6 0.000396646 -0.000980569 0.000372431 12 6 0.000602882 0.001655316 0.001260327 13 6 -0.001220752 -0.001478021 -0.000588474 14 6 0.000444965 0.001488100 0.000227809 15 6 0.000331697 -0.002274076 0.001094001 16 6 -0.001626732 0.004455380 0.001370455 17 6 -0.001917377 -0.004139109 -0.001709705 18 6 0.001970783 -0.001953123 -0.000042611 19 1 0.001227932 0.000549952 0.000032243 20 6 -0.001806228 -0.001809399 0.001103021 21 16 -0.001669633 -0.002414291 -0.001217743 22 6 -0.000449692 -0.001165558 -0.000261659 23 6 0.001267721 -0.000104662 0.001866374 24 16 0.000370855 0.002207623 -0.002845749 25 1 -0.000001454 0.000828899 0.000262859 26 1 -0.000437640 -0.000974876 0.000001038 27 1 -0.000056749 0.000375909 0.000167815 28 1 0.000335560 0.002953847 0.001779952 29 1 -0.000200845 0.000186315 -0.000085438 30 1 -0.000171531 -0.000157009 0.000167821 31 1 0.000623586 -0.000065788 -0.000398414 32 1 0.000337263 0.000919712 -0.000044245 33 1 0.000253469 0.000707760 0.000195103 34 1 0.000872269 0.000363378 -0.000480107 35 1 0.000051634 -0.000244905 -0.000096220 36 1 0.000781215 0.000600877 0.000231554 37 1 -0.000198194 -0.000281617 -0.000136848 38 1 -0.001290888 0.000180154 -0.000036168 39 1 -0.000210169 0.000482109 -0.000422724 40 1 0.000453203 0.001965070 0.000298758 41 1 -0.000549405 -0.000368102 -0.001224905 42 1 0.000496724 -0.000348050 -0.000552922 43 1 0.000351662 -0.000303196 -0.000854717 44 1 -0.001941529 -0.000987244 -0.000431885 45 1 0.000339754 -0.001310069 0.000235745 46 1 -0.000077606 0.000016177 0.000307718 47 1 -0.000302056 -0.000424356 0.000151198 48 1 0.000171683 -0.000796702 0.000677009 49 1 0.000696511 -0.000307127 0.000050473 50 1 0.000295225 0.000417602 0.000367958 51 1 0.000121437 0.000206999 -0.000383409 52 1 -0.000797791 0.000698424 0.000217834 53 1 -0.000198226 -0.000096268 -0.000788559 ------------------------------------------------------------------- Cartesian Forces: Max 0.007175469 RMS 0.001328686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006726145 RMS 0.001325900 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -4.43D-04 DEPred=-3.30D-03 R= 1.34D-01 Trust test= 1.34D-01 RLast= 4.78D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00230 0.00287 0.00297 0.00325 Eigenvalues --- 0.00397 0.00447 0.00485 0.00602 0.00663 Eigenvalues --- 0.00990 0.01107 0.01315 0.01477 0.01743 Eigenvalues --- 0.01795 0.02075 0.02410 0.02706 0.03231 Eigenvalues --- 0.03405 0.03618 0.03925 0.03974 0.04028 Eigenvalues --- 0.04056 0.04217 0.04268 0.04502 0.04636 Eigenvalues --- 0.04782 0.04825 0.04834 0.04982 0.05038 Eigenvalues --- 0.05136 0.05165 0.05244 0.05267 0.05331 Eigenvalues --- 0.05460 0.05551 0.05622 0.05648 0.05719 Eigenvalues --- 0.05820 0.05861 0.05884 0.05995 0.06376 Eigenvalues --- 0.06417 0.06517 0.07051 0.07364 0.07548 Eigenvalues --- 0.07720 0.08097 0.08144 0.08230 0.08294 Eigenvalues --- 0.08457 0.08767 0.09390 0.09486 0.09638 Eigenvalues --- 0.09961 0.10099 0.10545 0.10706 0.10877 Eigenvalues --- 0.10919 0.11026 0.11461 0.12019 0.12321 Eigenvalues --- 0.12704 0.13470 0.14591 0.15484 0.15634 Eigenvalues --- 0.15920 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16033 0.16731 Eigenvalues --- 0.17984 0.18916 0.19548 0.20167 0.20538 Eigenvalues --- 0.20698 0.21555 0.21571 0.23751 0.23798 Eigenvalues --- 0.24085 0.24182 0.24568 0.25340 0.25515 Eigenvalues --- 0.25789 0.26452 0.26537 0.26617 0.27262 Eigenvalues --- 0.27475 0.27500 0.28254 0.28448 0.28656 Eigenvalues --- 0.28877 0.28914 0.29870 0.30097 0.30433 Eigenvalues --- 0.32302 0.33490 0.33589 0.33798 0.33828 Eigenvalues --- 0.33846 0.33854 0.33970 0.33988 0.34018 Eigenvalues --- 0.34032 0.34038 0.34050 0.34052 0.34057 Eigenvalues --- 0.34079 0.34144 0.34169 0.34214 0.34294 Eigenvalues --- 0.34303 0.34326 0.34361 0.34386 0.34423 Eigenvalues --- 0.34501 0.34767 0.34843 0.35024 0.35441 Eigenvalues --- 0.37012 0.54020 0.86200 RFO step: Lambda=-3.29529951D-03 EMin= 2.25721317D-03 Quartic linear search produced a step of -0.47083. Iteration 1 RMS(Cart)= 0.10503032 RMS(Int)= 0.00221044 Iteration 2 RMS(Cart)= 0.00485504 RMS(Int)= 0.00034366 Iteration 3 RMS(Cart)= 0.00000648 RMS(Int)= 0.00034365 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00034365 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31106 0.00673 0.00281 0.00319 0.00600 2.31706 R2 2.96786 -0.00273 -0.00695 0.01500 0.00779 2.97566 R3 2.92383 -0.00122 -0.00436 0.01066 0.00567 2.92950 R4 2.06639 -0.00015 0.00276 -0.00525 -0.00249 2.06390 R5 2.06819 0.00068 -0.00028 0.00185 0.00157 2.06975 R6 2.96753 0.00173 -0.00741 0.02069 0.01370 2.98123 R7 2.94517 -0.00155 -0.00280 -0.00208 -0.00509 2.94008 R8 2.07131 0.00013 0.00100 -0.00176 -0.00076 2.07055 R9 2.91215 0.00013 -0.00195 0.00326 0.00117 2.91332 R10 2.90620 -0.00098 -0.00350 0.00723 0.00418 2.91037 R11 2.05728 0.00342 0.00374 -0.00782 -0.00408 2.05321 R12 2.06968 0.00021 0.00066 -0.00096 -0.00030 2.06938 R13 2.89603 0.00088 -0.00155 0.00734 0.00579 2.90182 R14 2.07079 -0.00009 0.00038 -0.00089 -0.00051 2.07027 R15 2.07003 0.00026 0.00001 0.00090 0.00090 2.07093 R16 2.05747 -0.00081 0.00075 -0.00510 -0.00435 2.05312 R17 2.92659 0.00058 0.00141 -0.00180 -0.00039 2.92620 R18 2.06776 0.00047 0.00003 0.00167 0.00170 2.06946 R19 2.06337 -0.00087 0.00110 -0.00387 -0.00278 2.06059 R20 2.06983 -0.00006 0.00064 -0.00149 -0.00086 2.06897 R21 2.88821 0.00099 -0.00123 0.00445 0.00320 2.89141 R22 2.94516 0.00194 -0.00500 0.01938 0.01454 2.95969 R23 2.99585 -0.00126 -0.00147 0.00952 0.00700 3.00285 R24 2.94772 0.00103 0.00045 0.00165 0.00211 2.94983 R25 2.89829 -0.00216 -0.00121 0.00036 -0.00041 2.89788 R26 2.07128 -0.00071 0.00022 -0.00231 -0.00210 2.06918 R27 2.07031 0.00007 0.00047 -0.00057 -0.00010 2.07021 R28 2.91949 0.00081 0.00057 0.00125 0.00198 2.92147 R29 2.06552 0.00029 0.00108 -0.00042 0.00066 2.06618 R30 2.07075 0.00013 0.00146 -0.00286 -0.00140 2.06935 R31 2.96346 -0.00041 -0.00609 0.02312 0.01658 2.98005 R32 3.55931 -0.00134 -0.00301 0.00199 -0.00086 3.55844 R33 3.58605 -0.00085 -0.01081 0.01635 0.00569 3.59174 R34 2.97456 -0.00040 -0.00855 0.02843 0.01988 2.99444 R35 2.06327 0.00088 0.00183 -0.00033 0.00150 2.06477 R36 2.83676 -0.00291 -0.00008 -0.00601 -0.00610 2.83066 R37 2.06920 -0.00009 0.00190 -0.00491 -0.00301 2.06619 R38 2.06414 -0.00037 0.00052 -0.00190 -0.00138 2.06275 R39 2.52942 0.00044 0.00103 -0.00078 0.00096 2.53038 R40 2.05016 0.00074 0.00182 -0.00204 -0.00022 2.04994 R41 2.86546 0.00006 -0.00113 0.00367 0.00288 2.86834 R42 2.95550 -0.00246 -0.00568 -0.00274 -0.00818 2.94732 R43 2.07198 -0.00076 -0.00001 -0.00138 -0.00139 2.07059 R44 2.05847 0.00129 0.00089 -0.00111 -0.00022 2.05825 R45 2.06416 0.00049 0.00022 0.00066 0.00088 2.06504 R46 2.06534 0.00005 0.00185 -0.00363 -0.00178 2.06356 R47 2.07138 -0.00016 0.00040 -0.00043 -0.00003 2.07136 R48 2.05818 0.00072 0.00143 -0.00288 -0.00145 2.05673 R49 2.05671 0.00072 0.00251 -0.00292 -0.00041 2.05630 R50 3.45289 -0.00045 -0.00633 0.00821 0.00178 3.45467 R51 2.87675 -0.00049 -0.00154 -0.00274 -0.00444 2.87231 R52 2.06717 -0.00025 0.00049 -0.00126 -0.00077 2.06640 R53 2.06764 -0.00027 0.00001 -0.00050 -0.00049 2.06715 R54 3.46914 0.00065 -0.00957 0.01757 0.00791 3.47705 R55 2.06881 -0.00042 0.00045 -0.00214 -0.00170 2.06712 R56 2.06547 -0.00006 0.00065 -0.00081 -0.00016 2.06531 A1 2.13518 -0.00123 -0.00536 0.01699 0.00937 2.14455 A2 1.88311 0.00073 0.00168 -0.00417 -0.00231 1.88080 A3 1.86590 -0.00002 0.00498 -0.01009 -0.00416 1.86174 A4 1.79346 0.00105 0.00639 -0.00057 0.00675 1.80022 A5 1.90359 -0.00033 0.00136 -0.01800 -0.01621 1.88739 A6 1.86696 -0.00001 -0.01053 0.01856 0.00780 1.87476 A7 1.99597 0.00250 0.00556 0.00767 0.01324 2.00921 A8 1.98442 -0.00465 -0.01219 0.00555 -0.00706 1.97735 A9 1.83943 0.00063 0.00678 -0.01367 -0.00650 1.83293 A10 1.78848 0.00134 0.00213 0.00401 0.00629 1.79477 A11 1.92905 -0.00109 0.00171 -0.01005 -0.00843 1.92062 A12 1.92866 0.00126 -0.00466 0.00697 0.00238 1.93104 A13 1.96379 -0.00119 0.00267 -0.00622 -0.00421 1.95958 A14 1.92532 -0.00028 -0.00119 0.00317 0.00221 1.92753 A15 1.91270 0.00070 0.00406 -0.00708 -0.00289 1.90981 A16 1.88849 0.00162 0.00013 0.00202 0.00223 1.89073 A17 1.90965 -0.00063 -0.00287 0.00140 -0.00115 1.90850 A18 1.86090 -0.00016 -0.00322 0.00759 0.00428 1.86518 A19 1.92647 -0.00058 0.00278 -0.00889 -0.00609 1.92037 A20 1.90237 0.00096 0.00255 0.00149 0.00405 1.90642 A21 1.97434 0.00065 0.00163 0.00394 0.00557 1.97991 A22 1.87550 -0.00020 0.00180 -0.00548 -0.00365 1.87185 A23 1.89528 -0.00018 -0.00551 0.00697 0.00147 1.89675 A24 1.88696 -0.00069 -0.00341 0.00167 -0.00176 1.88520 A25 1.90830 0.00079 0.00047 0.00602 0.00648 1.91478 A26 1.98814 0.00086 0.00125 0.00123 0.00247 1.99061 A27 1.92307 -0.00072 0.00416 -0.01340 -0.00922 1.91385 A28 1.87842 -0.00063 -0.00250 0.00249 -0.00004 1.87838 A29 1.88424 -0.00021 0.00028 -0.00261 -0.00231 1.88194 A30 1.87848 -0.00015 -0.00391 0.00636 0.00246 1.88094 A31 1.99859 0.00134 -0.00479 0.01021 0.00543 2.00402 A32 1.92286 0.00060 0.00201 0.00434 0.00623 1.92909 A33 1.66446 -0.00173 0.00492 -0.00876 -0.00367 1.66079 A34 1.86910 -0.00183 -0.00106 -0.01232 -0.01329 1.85582 A35 2.04075 0.00094 0.00081 0.00821 0.00872 2.04947 A36 1.96349 0.00094 -0.00144 -0.00007 -0.00134 1.96215 A37 2.06040 0.00092 0.00731 -0.00477 0.00107 2.06148 A38 2.01361 0.00566 0.00909 0.00557 0.01298 2.02659 A39 2.17265 -0.00625 -0.01037 0.01932 0.00778 2.18042 A40 2.03268 -0.00273 -0.01115 0.01945 0.00929 2.04197 A41 1.94245 0.00051 -0.00073 -0.01796 -0.01935 1.92309 A42 1.88151 0.00113 0.00633 -0.01684 -0.01054 1.87097 A43 1.89472 0.00110 0.01265 -0.00998 0.00204 1.89676 A44 1.73579 0.00207 0.00836 -0.00822 -0.00033 1.73547 A45 1.96902 -0.00214 -0.01587 0.03807 0.02294 1.99196 A46 1.94737 0.00149 0.00276 0.00213 0.00461 1.95198 A47 1.93908 -0.00106 -0.00094 -0.00507 -0.00589 1.93320 A48 1.90346 0.00014 -0.00162 0.00699 0.00541 1.90888 A49 1.92126 -0.00079 0.00029 -0.00581 -0.00540 1.91586 A50 1.89723 -0.00014 0.00200 -0.00291 -0.00089 1.89634 A51 1.85246 0.00032 -0.00273 0.00497 0.00221 1.85467 A52 1.97960 -0.00038 0.00402 -0.00816 -0.00414 1.97546 A53 1.93513 -0.00114 -0.00777 0.00894 0.00144 1.93657 A54 1.90092 0.00031 -0.00447 0.00368 -0.00097 1.89994 A55 1.89927 0.00147 0.00690 -0.00338 0.00345 1.90272 A56 1.88380 -0.00025 0.00457 -0.00757 -0.00299 1.88081 A57 1.86070 0.00003 -0.00360 0.00701 0.00353 1.86423 A58 1.93255 0.00037 0.00002 -0.00702 -0.00777 1.92477 A59 1.89985 -0.00134 -0.00673 0.01078 0.00414 1.90399 A60 1.91159 0.00142 0.00198 -0.00599 -0.00370 1.90789 A61 1.91009 0.00216 0.00519 0.01437 0.01985 1.92994 A62 1.96882 -0.00266 -0.01016 0.01453 0.00434 1.97316 A63 1.83767 0.00005 0.01014 -0.02720 -0.01699 1.82068 A64 1.96927 -0.00128 -0.00234 -0.02144 -0.02408 1.94519 A65 1.99312 -0.00131 0.00500 -0.01979 -0.01574 1.97737 A66 1.85248 0.00020 -0.00106 0.01570 0.01500 1.86748 A67 1.89033 0.00153 -0.00208 0.01119 0.00924 1.89956 A68 1.88285 0.00000 -0.00053 0.01113 0.01073 1.89359 A69 1.87001 0.00100 0.00096 0.00634 0.00758 1.87759 A70 1.98224 0.00167 0.00116 0.00910 0.00964 1.99188 A71 1.84191 0.00250 0.01024 0.00363 0.01403 1.85594 A72 1.93342 -0.00261 -0.00580 -0.00296 -0.00850 1.92492 A73 1.90836 -0.00122 -0.00263 -0.00891 -0.01096 1.89740 A74 1.93505 -0.00064 0.00030 -0.00932 -0.00925 1.92580 A75 1.85610 0.00038 -0.00314 0.00907 0.00580 1.86189 A76 2.20653 -0.00606 -0.00527 -0.00090 -0.00656 2.19998 A77 2.00564 0.00311 0.00021 0.00245 0.00288 2.00852 A78 2.06068 0.00292 0.00305 0.00150 0.00484 2.06552 A79 2.17080 0.00222 -0.00542 0.00624 0.00047 2.17126 A80 1.84445 0.00205 0.00646 0.00156 0.00802 1.85247 A81 2.21315 -0.00466 -0.00243 -0.00932 -0.01142 2.20172 A82 1.79299 -0.00039 0.00231 -0.00097 0.00181 1.79480 A83 1.93196 -0.00035 -0.00354 0.00411 0.00042 1.93238 A84 1.96832 0.00123 0.00549 -0.00047 0.00486 1.97318 A85 1.94391 -0.00039 -0.00152 -0.00145 -0.00312 1.94078 A86 1.98192 -0.00058 -0.00434 -0.00009 -0.00452 1.97739 A87 1.84734 0.00045 0.00139 -0.00094 0.00051 1.84785 A88 1.82561 0.00091 0.00126 0.00213 0.00330 1.82891 A89 1.95503 -0.00061 0.00037 -0.00193 -0.00153 1.95349 A90 1.91901 0.00022 0.00280 -0.00225 0.00060 1.91961 A91 1.96715 -0.00038 -0.00122 -0.00207 -0.00329 1.96387 A92 1.94132 -0.00066 0.00039 -0.00629 -0.00584 1.93548 A93 1.85724 0.00049 -0.00337 0.00982 0.00643 1.86368 A94 1.90384 0.00060 0.00571 -0.00693 -0.00120 1.90264 A95 1.96391 -0.00042 0.00266 -0.00363 -0.00096 1.96295 A96 1.93987 -0.00018 0.00093 -0.00305 -0.00212 1.93775 A97 1.86432 0.00003 -0.00239 0.00167 -0.00070 1.86363 A98 1.88439 0.00008 -0.00371 0.00767 0.00397 1.88836 A99 1.90438 -0.00008 -0.00364 0.00491 0.00127 1.90565 A100 1.66255 0.00054 0.00159 0.00974 0.01212 1.67467 A101 1.86264 -0.00070 0.00291 -0.00986 -0.00689 1.85575 A102 1.93104 -0.00019 -0.00162 -0.00030 -0.00191 1.92913 A103 1.87577 0.00029 0.00579 -0.00756 -0.00182 1.87395 A104 1.94035 0.00078 0.00002 0.00582 0.00589 1.94625 A105 1.95324 -0.00010 -0.00250 0.00276 0.00017 1.95341 A106 1.89977 -0.00011 -0.00431 0.00830 0.00399 1.90376 A107 1.88607 0.00026 0.00002 0.00110 0.00126 1.88733 A108 1.95763 -0.00062 -0.00094 -0.00478 -0.00577 1.95186 A109 1.92366 0.00081 0.00199 0.00365 0.00563 1.92929 A110 1.87929 -0.00009 0.00520 -0.00945 -0.00433 1.87496 A111 1.91777 -0.00064 -0.00079 -0.00336 -0.00418 1.91360 A112 1.89878 0.00023 -0.00538 0.01232 0.00696 1.90574 A113 1.72977 -0.00034 -0.00453 0.01279 0.00910 1.73887 D1 0.61595 0.00082 -0.00977 0.07834 0.06901 0.68496 D2 -1.43021 0.00065 -0.00757 0.06341 0.05629 -1.37392 D3 2.73814 0.00139 0.00076 0.06080 0.06179 2.79993 D4 -1.45442 -0.00041 -0.01625 0.07076 0.05495 -1.39947 D5 2.78260 -0.00057 -0.01405 0.05583 0.04223 2.82484 D6 0.66777 0.00017 -0.00572 0.05321 0.04773 0.71550 D7 2.82596 -0.00074 -0.00733 0.05631 0.04911 2.87507 D8 0.77980 -0.00090 -0.00513 0.04138 0.03639 0.81619 D9 -1.33504 -0.00016 0.00320 0.03876 0.04189 -1.29315 D10 -1.70146 -0.00110 0.00988 -0.04711 -0.03683 -1.73829 D11 1.74114 -0.00344 -0.01853 -0.12867 -0.14686 1.59428 D12 0.41175 0.00001 0.01423 -0.04227 -0.02778 0.38396 D13 -2.42884 -0.00234 -0.01418 -0.12382 -0.13781 -2.56666 D14 2.38848 0.00036 0.00588 -0.02869 -0.02227 2.36621 D15 -0.45211 -0.00199 -0.02253 -0.11024 -0.13230 -0.58441 D16 0.84284 0.00202 0.00499 -0.01095 -0.00575 0.83709 D17 2.95071 0.00101 0.00177 -0.01660 -0.01460 2.93612 D18 -1.30162 0.00143 0.00305 -0.01944 -0.01598 -1.31760 D19 2.99843 -0.00138 -0.00548 0.00300 -0.00249 2.99595 D20 -1.17688 -0.00239 -0.00870 -0.00265 -0.01133 -1.18821 D21 0.85397 -0.00198 -0.00742 -0.00549 -0.01271 0.84125 D22 -1.22933 0.00031 -0.00896 0.00874 -0.00014 -1.22947 D23 0.87854 -0.00070 -0.01218 0.00309 -0.00899 0.86955 D24 2.90939 -0.00028 -0.01091 0.00025 -0.01037 2.89902 D25 1.63420 0.00124 -0.00616 0.02672 0.02044 1.65464 D26 -0.50185 0.00146 -0.00570 0.02896 0.02319 -0.47867 D27 -2.56308 0.00109 -0.00355 0.01937 0.01573 -2.54734 D28 -0.52911 -0.00012 -0.00757 0.01146 0.00390 -0.52521 D29 -2.66516 0.00009 -0.00711 0.01370 0.00664 -2.65852 D30 1.55680 -0.00028 -0.00496 0.00411 -0.00081 1.55599 D31 -2.58481 -0.00014 -0.00860 0.01781 0.00919 -2.57561 D32 1.56232 0.00007 -0.00814 0.02005 0.01194 1.57427 D33 -0.49890 -0.00030 -0.00599 0.01047 0.00448 -0.49441 D34 -3.10692 -0.00081 -0.00802 -0.02695 -0.03457 -3.14149 D35 -0.92276 -0.00108 -0.00035 -0.04060 -0.04119 -0.96396 D36 1.24518 -0.00266 -0.01641 -0.01611 -0.03213 1.21304 D37 -0.99623 0.00026 -0.00687 -0.02637 -0.03302 -1.02926 D38 1.18792 -0.00002 0.00079 -0.04001 -0.03965 1.14827 D39 -2.92732 -0.00159 -0.01527 -0.01553 -0.03059 -2.95791 D40 1.04749 0.00031 -0.00908 -0.01948 -0.02824 1.01925 D41 -3.05154 0.00004 -0.00141 -0.03313 -0.03486 -3.08640 D42 -0.88360 -0.00154 -0.01747 -0.00864 -0.02580 -0.90940 D43 0.96301 -0.00048 -0.01210 0.01314 0.00107 0.96408 D44 -1.18816 0.00023 -0.01378 0.02280 0.00901 -1.17915 D45 3.05910 0.00037 -0.00894 0.01545 0.00648 3.06558 D46 -1.16864 -0.00049 -0.01243 0.01178 -0.00054 -1.16918 D47 2.96337 0.00023 -0.01411 0.02144 0.00741 2.97078 D48 0.92744 0.00037 -0.00927 0.01409 0.00488 0.93232 D49 3.09352 -0.00084 -0.00716 0.00089 -0.00624 3.08728 D50 0.94234 -0.00013 -0.00884 0.01055 0.00171 0.94405 D51 -1.09358 0.00001 -0.00400 0.00321 -0.00082 -1.09441 D52 -3.08795 0.00046 -0.00599 0.01017 0.00407 -3.08387 D53 1.05792 0.00017 -0.00468 0.00700 0.00237 1.06029 D54 -1.16291 -0.00023 -0.00243 0.01149 0.00909 -1.15382 D55 1.13926 0.00047 -0.01141 0.02114 0.00965 1.14891 D56 -0.99806 0.00018 -0.01010 0.01797 0.00794 -0.99012 D57 3.06429 -0.00022 -0.00785 0.02247 0.01467 3.07896 D58 -0.96041 0.00026 -0.00994 0.01543 0.00539 -0.95502 D59 -3.09773 -0.00003 -0.00863 0.01226 0.00369 -3.09404 D60 0.96462 -0.00043 -0.00637 0.01676 0.01041 0.97504 D61 3.06531 -0.00051 -0.00222 0.00612 0.00400 3.06931 D62 -1.03404 0.00031 -0.00759 0.01334 0.00580 -1.02824 D63 1.23147 0.00078 -0.00843 0.01429 0.00574 1.23722 D64 0.96326 -0.00084 -0.00019 -0.00222 -0.00233 0.96093 D65 -3.13609 -0.00002 -0.00556 0.00500 -0.00053 -3.13662 D66 -0.87058 0.00045 -0.00640 0.00594 -0.00059 -0.87117 D67 -1.14966 -0.00071 0.00093 -0.00143 -0.00042 -1.15008 D68 1.03418 0.00010 -0.00444 0.00579 0.00138 1.03556 D69 -2.98350 0.00057 -0.00528 0.00673 0.00132 -2.98218 D70 1.90617 0.00020 0.01564 -0.01047 0.00529 1.91146 D71 -0.90513 0.00235 0.01974 -0.00392 0.01590 -0.88923 D72 -0.20572 -0.00066 0.01784 -0.02040 -0.00246 -0.20818 D73 -3.01702 0.00149 0.02193 -0.01385 0.00814 -3.00888 D74 -2.37959 0.00028 0.01993 -0.00999 0.01006 -2.36953 D75 1.09230 0.00243 0.02402 -0.00343 0.02067 1.11296 D76 -3.05057 -0.00246 -0.02936 -0.09768 -0.12698 3.10564 D77 1.02449 -0.00197 -0.03039 -0.07978 -0.10958 0.91492 D78 -1.03626 -0.00095 -0.02141 -0.11478 -0.13588 -1.17214 D79 -0.20276 -0.00083 -0.00176 -0.01977 -0.02074 -0.22350 D80 -2.41089 -0.00034 -0.00280 -0.00186 -0.00334 -2.41423 D81 1.81154 0.00067 0.00619 -0.03687 -0.02964 1.78189 D82 0.88978 0.00218 0.00895 0.05797 0.06687 0.95665 D83 -1.27882 0.00222 0.00968 0.07661 0.08605 -1.19277 D84 2.94829 0.00160 0.00636 0.06959 0.07584 3.02413 D85 -3.13410 -0.00016 0.00362 0.06213 0.06610 -3.06800 D86 0.98048 -0.00011 0.00435 0.08077 0.08527 1.06576 D87 -1.07559 -0.00073 0.00103 0.07375 0.07507 -1.00052 D88 -1.22783 0.00186 0.01239 0.06581 0.07863 -1.14919 D89 2.88676 0.00191 0.01312 0.08446 0.09781 2.98457 D90 0.83068 0.00128 0.00980 0.07743 0.08760 0.91829 D91 1.24799 -0.00083 0.02046 -0.03542 -0.01451 1.23349 D92 -0.81764 -0.00100 0.01797 -0.03070 -0.01226 -0.82990 D93 -2.95942 -0.00047 0.02009 -0.03221 -0.01165 -2.97108 D94 -0.87899 0.00078 0.02634 -0.04662 -0.02061 -0.89961 D95 -2.94463 0.00061 0.02386 -0.04191 -0.01837 -2.96299 D96 1.19678 0.00115 0.02598 -0.04341 -0.01776 1.17901 D97 -2.88336 -0.00079 0.01358 -0.04512 -0.03168 -2.91505 D98 1.33419 -0.00096 0.01110 -0.04040 -0.02944 1.30475 D99 -0.80759 -0.00043 0.01322 -0.04190 -0.02883 -0.83643 D100 -0.96815 0.00126 0.01519 0.00102 0.01622 -0.95193 D101 -3.11114 0.00048 0.00915 0.00463 0.01363 -3.09751 D102 1.12991 0.00091 0.02045 -0.01129 0.00909 1.13900 D103 1.19312 0.00038 0.01614 -0.00819 0.00800 1.20112 D104 -0.94987 -0.00040 0.01009 -0.00457 0.00542 -0.94445 D105 -2.99200 0.00003 0.02139 -0.02050 0.00087 -2.99113 D106 -3.06790 0.00025 0.01416 -0.00709 0.00717 -3.06073 D107 1.07230 -0.00054 0.00812 -0.00347 0.00458 1.07688 D108 -0.96984 -0.00010 0.01941 -0.01940 0.00004 -0.96980 D109 0.92451 -0.00076 -0.00520 0.01943 0.01381 0.93833 D110 3.02496 0.00128 -0.00307 0.03972 0.03618 3.06114 D111 -1.25754 0.00137 0.00634 0.01004 0.01627 -1.24127 D112 3.08717 -0.00140 -0.00721 0.02275 0.01536 3.10253 D113 -1.09556 0.00064 -0.00509 0.04304 0.03772 -1.05784 D114 0.90512 0.00073 0.00432 0.01336 0.01781 0.92293 D115 -1.18323 -0.00074 -0.00534 0.02524 0.01971 -1.16352 D116 0.91722 0.00130 -0.00322 0.04553 0.04208 0.95930 D117 2.91790 0.00139 0.00619 0.01584 0.02217 2.94007 D118 -0.88095 -0.00095 -0.00575 -0.05095 -0.05635 -0.93731 D119 1.34303 -0.00242 -0.00255 -0.08400 -0.08714 1.25589 D120 -2.92156 -0.00046 -0.00277 -0.06497 -0.06752 -2.98908 D121 -2.97529 -0.00091 -0.00073 -0.06912 -0.06937 -3.04466 D122 -0.75130 -0.00238 0.00246 -0.10217 -0.10016 -0.85146 D123 1.26729 -0.00042 0.00224 -0.08314 -0.08054 1.18675 D124 1.26834 -0.00075 -0.01043 -0.05347 -0.06385 1.20449 D125 -2.79085 -0.00222 -0.00723 -0.08652 -0.09464 -2.88549 D126 -0.77226 -0.00026 -0.00745 -0.06749 -0.07502 -0.84728 D127 1.51906 0.00068 0.04029 -0.06796 -0.02734 1.49172 D128 -2.64986 0.00163 0.03928 -0.06109 -0.02192 -2.67178 D129 -0.52917 -0.00035 0.03600 -0.05192 -0.01616 -0.54533 D130 -1.92013 0.00098 -0.03793 0.06273 0.02444 -1.89569 D131 2.20214 0.00133 -0.03230 0.06599 0.03419 2.23633 D132 0.12012 0.00013 -0.03933 0.05782 0.01853 0.13865 D133 -0.85399 0.00082 0.02648 -0.04171 -0.01465 -0.86864 D134 -2.94416 -0.00029 0.02217 -0.03832 -0.01613 -2.96029 D135 1.33710 -0.00084 0.02313 -0.04951 -0.02644 1.31066 D136 -3.06423 0.00227 0.02755 -0.00752 0.02122 -3.04301 D137 1.12879 0.00116 0.02324 -0.00414 0.01974 1.14853 D138 -0.87313 0.00060 0.02420 -0.01532 0.00943 -0.86371 D139 1.19202 0.00097 0.02872 -0.02948 -0.00025 1.19177 D140 -0.89815 -0.00013 0.02441 -0.02610 -0.00172 -0.89987 D141 -2.90007 -0.00069 0.02537 -0.03728 -0.01204 -2.91211 D142 1.85295 -0.00276 -0.03777 -0.00572 -0.04368 1.80927 D143 -1.13065 -0.00290 -0.02422 -0.02907 -0.05331 -1.18396 D144 -2.37825 0.00060 -0.02593 -0.00151 -0.02747 -2.40572 D145 0.92133 0.00046 -0.01238 -0.02486 -0.03710 0.88423 D146 -0.33727 -0.00005 -0.03115 -0.00131 -0.03229 -0.36956 D147 2.96231 -0.00019 -0.01761 -0.02466 -0.04192 2.92039 D148 -2.67040 -0.00143 -0.00702 -0.00294 -0.00962 -2.68002 D149 0.07058 -0.00236 -0.01049 -0.00790 -0.01805 0.05253 D150 0.30877 -0.00131 -0.02125 0.02113 0.00009 0.30886 D151 3.04975 -0.00224 -0.02472 0.01617 -0.00834 3.04141 D152 0.59754 -0.00112 -0.02477 0.01693 -0.00792 0.58962 D153 -1.47940 -0.00027 -0.02262 0.01724 -0.00548 -1.48488 D154 2.73785 -0.00141 -0.02555 0.01594 -0.00961 2.72823 D155 -2.20319 -0.00067 -0.01986 0.01973 -0.00015 -2.20333 D156 2.00305 0.00017 -0.01771 0.02004 0.00229 2.00535 D157 -0.06288 -0.00096 -0.02064 0.01874 -0.00184 -0.06472 D158 -0.02497 0.00093 0.01848 -0.01471 0.00381 -0.02116 D159 2.10315 0.00056 0.01906 -0.01685 0.00222 2.10537 D160 -2.09581 0.00047 0.01420 -0.01009 0.00415 -2.09166 D161 2.04361 0.00011 0.01492 -0.01112 0.00385 2.04746 D162 -2.11146 -0.00026 0.01550 -0.01326 0.00227 -2.10919 D163 -0.02723 -0.00035 0.01065 -0.00650 0.00420 -0.02304 D164 -2.15610 0.00000 0.01265 -0.01345 -0.00084 -2.15694 D165 -0.02798 -0.00036 0.01323 -0.01559 -0.00243 -0.03041 D166 2.05625 -0.00046 0.00837 -0.00883 -0.00050 2.05575 D167 0.87351 0.00013 -0.02197 0.03022 0.00844 0.88194 D168 -1.23968 -0.00028 -0.02286 0.02945 0.00664 -1.23303 D169 2.97147 -0.00022 -0.02020 0.02413 0.00400 2.97547 D170 -0.87306 0.00009 -0.00792 0.02069 0.01271 -0.86035 D171 -2.94190 0.00040 -0.01379 0.03446 0.02062 -2.92127 D172 1.22282 -0.00004 -0.00768 0.01943 0.01173 1.23455 D173 1.23418 -0.00013 -0.00804 0.01749 0.00943 1.24361 D174 -0.83465 0.00018 -0.01391 0.03126 0.01735 -0.81730 D175 -2.95312 -0.00026 -0.00781 0.01623 0.00845 -2.94467 D176 -2.92049 0.00022 -0.01532 0.03431 0.01897 -2.90151 D177 1.29387 0.00053 -0.02119 0.04809 0.02689 1.32075 D178 -0.82460 0.00009 -0.01508 0.03305 0.01799 -0.80661 D179 0.44668 0.00016 0.02881 -0.04458 -0.01572 0.43096 D180 2.56481 -0.00048 0.03072 -0.05512 -0.02438 2.54043 D181 -1.65289 -0.00062 0.02683 -0.04770 -0.02087 -1.67377 Item Value Threshold Converged? Maximum Force 0.006726 0.000450 NO RMS Force 0.001326 0.000300 NO Maximum Displacement 0.366046 0.001800 NO RMS Displacement 0.105767 0.001200 NO Predicted change in Energy=-3.107547D-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 8 0 1.169057 1.163609 -2.080787 2 6 0 2.613658 1.726032 -0.265629 3 6 0 3.650724 0.716727 0.355113 4 6 0 0.002028 1.274403 1.471637 5 6 0 3.968816 -0.519303 -1.936572 6 6 0 5.033038 -1.432987 0.094576 7 6 0 3.797675 -0.651538 -0.416301 8 6 0 1.255699 1.276140 -0.862907 9 6 0 -0.088732 1.184522 -0.064722 10 6 0 -1.379299 1.172395 2.145020 11 6 0 -2.125164 -0.100586 1.726935 12 6 0 -2.260477 -0.251157 0.194272 13 6 0 -0.844754 -0.146102 -0.492411 14 6 0 -0.023125 -1.463320 -0.174945 15 6 0 1.393705 -1.433064 -0.660173 16 6 0 2.481711 -1.240361 0.096184 17 6 0 2.505840 -1.077354 1.605072 18 6 0 3.280401 0.262781 1.796424 19 1 0 -0.987140 -0.098803 -1.574690 20 6 0 -0.772713 2.495775 -0.564177 21 16 0 -3.062507 -1.910227 -0.193157 22 6 0 -4.788069 -1.330851 -0.023355 23 6 0 -4.904384 -0.078797 -0.877237 24 16 0 -3.500570 1.033796 -0.456571 25 1 0 3.099490 2.229112 -1.104501 26 1 0 2.415135 2.483315 0.500348 27 1 0 4.605840 1.253645 0.352697 28 1 0 0.631844 0.479599 1.861666 29 1 0 0.474157 2.221329 1.753776 30 1 0 4.004195 -1.512317 -2.397964 31 1 0 4.924294 -0.027212 -2.150783 32 1 0 3.180001 0.057204 -2.411769 33 1 0 5.080402 -2.410805 -0.396237 34 1 0 5.036787 -1.603659 1.171550 35 1 0 5.946313 -0.885501 -0.160154 36 1 0 -1.989486 2.051839 1.914376 37 1 0 -1.253258 1.163223 3.233214 38 1 0 -3.120633 -0.136472 2.177732 39 1 0 -1.576492 -0.971315 2.101010 40 1 0 -0.548006 -2.281401 -0.675674 41 1 0 -0.053379 -1.679791 0.894510 42 1 0 1.510634 -1.439200 -1.738618 43 1 0 3.036028 -1.912245 2.076703 44 1 0 1.511268 -1.067211 2.048952 45 1 0 2.689253 1.016470 2.322401 46 1 0 4.187913 0.107682 2.383623 47 1 0 -0.078504 3.333575 -0.431392 48 1 0 -1.670016 2.738522 0.001935 49 1 0 -1.024107 2.426982 -1.620646 50 1 0 -5.021973 -1.124581 1.024721 51 1 0 -5.438797 -2.132882 -0.383761 52 1 0 -5.829010 0.468710 -0.672644 53 1 0 -4.865433 -0.333928 -1.939242 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4993181 0.1469862 0.1406304 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 2524.2879283966 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 = 2524.2065812728 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= 0.999998 0.001372 -0.000545 0.001463 Ang= 0.24 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= 25948443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.48D-15 for 2936 2850. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 2.42D-15 for 2896 1923. Error on total polarization charges = 0.01149 SCF Done: E(RB3LYP) = -1651.88063237 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001499366 0.000366066 -0.001099046 2 6 -0.000797205 -0.000705660 0.002657997 3 6 0.001117949 -0.001398175 0.000818718 4 6 -0.000073203 -0.000111873 -0.000954526 5 6 -0.002106591 -0.000307153 0.000754122 6 6 -0.000173852 -0.000205822 -0.000948284 7 6 -0.000211605 -0.001739211 0.000286451 8 6 0.003321295 0.004968680 0.006169638 9 6 -0.000006887 0.000825655 -0.001016683 10 6 0.000205801 0.000300542 0.000319826 11 6 0.001532221 -0.000709508 -0.000241440 12 6 0.001233940 0.000744982 0.001831319 13 6 -0.003382915 -0.002441780 -0.000039466 14 6 -0.000537547 -0.003343478 0.000115720 15 6 -0.000015020 -0.000542716 -0.001548913 16 6 -0.000100978 0.001235133 0.000445497 17 6 0.000317302 -0.000283774 -0.000642896 18 6 0.001680140 -0.000155803 -0.000383831 19 1 -0.000089877 -0.000069164 0.000064306 20 6 0.001279141 0.001092838 0.000962766 21 16 -0.000664163 0.004268159 -0.001038618 22 6 0.000323743 0.000940418 -0.001129815 23 6 -0.000402589 0.000550789 0.000330874 24 16 0.001996896 0.000251583 -0.001923497 25 1 0.000030306 0.000110630 -0.000706763 26 1 -0.000638245 0.000032335 -0.000838759 27 1 -0.000551577 0.000212680 -0.000340153 28 1 -0.000359963 -0.000835004 -0.000140195 29 1 -0.000619710 0.000325763 0.000004045 30 1 0.000248474 -0.000775685 0.000011968 31 1 0.000013747 -0.000496546 -0.000061723 32 1 -0.000089500 -0.002401865 -0.000158178 33 1 -0.000244914 -0.000181305 -0.000030106 34 1 -0.000329089 0.000486072 0.000227111 35 1 -0.000317060 0.000702239 0.000056464 36 1 -0.000277359 0.000092077 0.000386092 37 1 -0.000178424 0.000195807 -0.000480956 38 1 -0.001243291 0.000420920 -0.000250663 39 1 -0.000491225 -0.000043826 0.000498430 40 1 0.000351676 -0.000864872 0.001721796 41 1 0.000529132 -0.001101612 -0.000300781 42 1 0.000587956 -0.000348727 -0.001706945 43 1 0.000409459 0.000310665 -0.000428934 44 1 -0.000351470 0.001045915 0.000542909 45 1 0.000439173 0.000218016 -0.000001781 46 1 -0.000737632 0.000358723 -0.000031204 47 1 -0.000112457 0.000094984 -0.000135623 48 1 0.000459466 -0.000522975 -0.000821974 49 1 0.000998177 -0.000653607 -0.000426992 50 1 0.000315294 0.000024147 0.000294871 51 1 -0.000015133 0.000331781 -0.000059991 52 1 -0.000368685 -0.000062958 -0.000261446 53 1 -0.000403755 -0.000204499 -0.000350734 ------------------------------------------------------------------- Cartesian Forces: Max 0.006169638 RMS 0.001149957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006962942 RMS 0.001225881 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 4 DE= -4.05D-04 DEPred=-3.11D-03 R= 1.30D-01 Trust test= 1.30D-01 RLast= 5.49D-01 DXMaxT set to 5.05D-01 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00268 0.00295 0.00361 Eigenvalues --- 0.00405 0.00470 0.00496 0.00603 0.00837 Eigenvalues --- 0.00992 0.01226 0.01346 0.01563 0.01697 Eigenvalues --- 0.01769 0.02176 0.02424 0.02735 0.03246 Eigenvalues --- 0.03421 0.03703 0.03974 0.03992 0.04029 Eigenvalues --- 0.04100 0.04219 0.04294 0.04491 0.04705 Eigenvalues --- 0.04798 0.04814 0.04885 0.05020 0.05044 Eigenvalues --- 0.05151 0.05171 0.05233 0.05260 0.05365 Eigenvalues --- 0.05490 0.05546 0.05642 0.05666 0.05736 Eigenvalues --- 0.05835 0.05839 0.05935 0.06002 0.06332 Eigenvalues --- 0.06402 0.06531 0.07058 0.07283 0.07463 Eigenvalues --- 0.07805 0.08081 0.08189 0.08220 0.08275 Eigenvalues --- 0.08361 0.08658 0.09448 0.09464 0.09703 Eigenvalues --- 0.09962 0.10048 0.10526 0.10772 0.10845 Eigenvalues --- 0.10901 0.11041 0.11516 0.12020 0.12321 Eigenvalues --- 0.12718 0.13443 0.14541 0.15401 0.15636 Eigenvalues --- 0.15919 0.15965 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16060 0.16823 Eigenvalues --- 0.18154 0.19215 0.20071 0.20187 0.20535 Eigenvalues --- 0.21087 0.21563 0.21690 0.23897 0.24095 Eigenvalues --- 0.24328 0.24441 0.25023 0.25284 0.25662 Eigenvalues --- 0.26297 0.26527 0.26605 0.26772 0.26922 Eigenvalues --- 0.27398 0.27495 0.27967 0.28459 0.28559 Eigenvalues --- 0.28883 0.28926 0.29342 0.30115 0.30401 Eigenvalues --- 0.32011 0.33490 0.33588 0.33798 0.33828 Eigenvalues --- 0.33850 0.33852 0.33979 0.33991 0.34028 Eigenvalues --- 0.34032 0.34046 0.34049 0.34052 0.34066 Eigenvalues --- 0.34080 0.34149 0.34156 0.34212 0.34279 Eigenvalues --- 0.34299 0.34328 0.34360 0.34391 0.34421 Eigenvalues --- 0.34514 0.34765 0.34841 0.35016 0.35548 Eigenvalues --- 0.36301 0.54049 0.85798 RFO step: Lambda=-1.75700428D-03 EMin= 2.30017811D-03 Quartic linear search produced a step of -0.44830. Iteration 1 RMS(Cart)= 0.06671222 RMS(Int)= 0.00106909 Iteration 2 RMS(Cart)= 0.00218506 RMS(Int)= 0.00011656 Iteration 3 RMS(Cart)= 0.00000128 RMS(Int)= 0.00011656 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31706 -0.00115 -0.00269 0.00447 0.00178 2.31884 R2 2.97566 -0.00426 -0.00349 -0.01355 -0.01708 2.95858 R3 2.92950 -0.00286 -0.00254 -0.00627 -0.00879 2.92071 R4 2.06390 0.00063 0.00112 0.00106 0.00217 2.06607 R5 2.06975 0.00078 -0.00070 0.00225 0.00155 2.07130 R6 2.98123 -0.00331 -0.00614 -0.00179 -0.00815 2.97308 R7 2.94008 -0.00136 0.00228 -0.00742 -0.00509 2.93499 R8 2.07055 0.00050 0.00034 0.00104 0.00138 2.07193 R9 2.91332 0.00057 -0.00052 0.00009 -0.00035 2.91296 R10 2.91037 -0.00002 -0.00187 -0.00206 -0.00403 2.90634 R11 2.05321 -0.00077 0.00183 0.00199 0.00382 2.05702 R12 2.06938 0.00042 0.00014 0.00100 0.00113 2.07051 R13 2.90182 -0.00154 -0.00260 -0.00069 -0.00329 2.89853 R14 2.07027 -0.00001 0.00023 -0.00013 0.00010 2.07038 R15 2.07093 -0.00026 -0.00041 0.00011 -0.00029 2.07064 R16 2.05312 0.00227 0.00195 0.00168 0.00363 2.05675 R17 2.92620 0.00065 0.00018 0.00232 0.00250 2.92869 R18 2.06946 -0.00026 -0.00076 0.00054 -0.00022 2.06924 R19 2.06059 0.00049 0.00124 -0.00050 0.00074 2.06133 R20 2.06897 0.00036 0.00038 0.00047 0.00086 2.06982 R21 2.89141 -0.00235 -0.00144 -0.00045 -0.00175 2.88966 R22 2.95969 -0.00248 -0.00652 0.00023 -0.00648 2.95322 R23 3.00285 -0.00311 -0.00314 -0.00543 -0.00834 2.99451 R24 2.94983 0.00005 -0.00094 0.00215 0.00120 2.95104 R25 2.89788 0.00052 0.00018 -0.00209 -0.00207 2.89580 R26 2.06918 -0.00025 0.00094 -0.00162 -0.00068 2.06850 R27 2.07021 0.00004 0.00004 0.00027 0.00031 2.07052 R28 2.92147 0.00050 -0.00089 0.00352 0.00254 2.92401 R29 2.06618 0.00000 -0.00030 0.00084 0.00054 2.06672 R30 2.06935 0.00026 0.00063 0.00061 0.00124 2.07059 R31 2.98005 -0.00696 -0.00743 -0.01169 -0.01902 2.96102 R32 3.55844 -0.00272 0.00039 -0.01232 -0.01187 3.54658 R33 3.59174 -0.00021 -0.00255 -0.00503 -0.00754 3.58420 R34 2.99444 -0.00450 -0.00891 -0.00535 -0.01419 2.98025 R35 2.06477 -0.00008 -0.00067 0.00178 0.00110 2.06587 R36 2.83066 0.00096 0.00273 -0.00320 -0.00030 2.83036 R37 2.06619 0.00156 0.00135 0.00215 0.00350 2.06969 R38 2.06275 -0.00082 0.00062 -0.00188 -0.00126 2.06149 R39 2.53038 0.00074 -0.00043 0.00156 0.00109 2.53147 R40 2.04994 0.00130 0.00010 0.00326 0.00336 2.05330 R41 2.86834 -0.00024 -0.00129 -0.00109 -0.00242 2.86592 R42 2.94732 0.00003 0.00367 -0.01068 -0.00698 2.94034 R43 2.07059 -0.00005 0.00062 -0.00122 -0.00060 2.07000 R44 2.05825 -0.00042 0.00010 0.00078 0.00088 2.05913 R45 2.06504 -0.00047 -0.00039 0.00006 -0.00034 2.06471 R46 2.06356 0.00063 0.00080 0.00115 0.00195 2.06550 R47 2.07136 0.00019 0.00001 0.00029 0.00030 2.07165 R48 2.05673 -0.00013 0.00065 0.00051 0.00116 2.05789 R49 2.05630 0.00123 0.00018 0.00336 0.00355 2.05984 R50 3.45467 -0.00064 -0.00080 -0.00354 -0.00438 3.45029 R51 2.87231 0.00037 0.00199 -0.00023 0.00172 2.87404 R52 2.06640 -0.00021 0.00034 -0.00064 -0.00030 2.06610 R53 2.06715 -0.00017 0.00022 -0.00066 -0.00044 2.06671 R54 3.47705 -0.00091 -0.00355 -0.00060 -0.00419 3.47287 R55 2.06712 0.00021 0.00076 -0.00042 0.00034 2.06746 R56 2.06531 -0.00031 0.00007 -0.00038 -0.00031 2.06500 A1 2.14455 -0.00058 -0.00420 -0.01394 -0.01834 2.12620 A2 1.88080 -0.00140 0.00103 -0.00602 -0.00490 1.87590 A3 1.86174 0.00156 0.00186 0.01294 0.01480 1.87655 A4 1.80022 -0.00014 -0.00303 0.00314 -0.00008 1.80014 A5 1.88739 0.00077 0.00726 0.00541 0.01287 1.90026 A6 1.87476 -0.00034 -0.00350 -0.00126 -0.00477 1.86999 A7 2.00921 -0.00400 -0.00593 -0.01503 -0.02100 1.98821 A8 1.97735 0.00435 0.00317 -0.00583 -0.00245 1.97491 A9 1.83293 -0.00081 0.00291 0.00153 0.00444 1.83737 A10 1.79477 -0.00020 -0.00282 0.01724 0.01419 1.80896 A11 1.92062 0.00164 0.00378 0.00346 0.00732 1.92794 A12 1.93104 -0.00091 -0.00107 -0.00124 -0.00239 1.92866 A13 1.95958 -0.00019 0.00189 -0.00206 0.00008 1.95966 A14 1.92753 0.00037 -0.00099 0.00017 -0.00089 1.92664 A15 1.90981 0.00031 0.00130 0.00418 0.00540 1.91520 A16 1.89073 -0.00065 -0.00100 -0.00094 -0.00199 1.88874 A17 1.90850 0.00030 0.00052 -0.00100 -0.00059 1.90790 A18 1.86518 -0.00014 -0.00192 -0.00033 -0.00222 1.86297 A19 1.92037 0.00063 0.00273 -0.00011 0.00260 1.92297 A20 1.90642 0.00057 -0.00181 0.00748 0.00566 1.91208 A21 1.97991 -0.00140 -0.00250 -0.00255 -0.00504 1.97487 A22 1.87185 0.00006 0.00164 0.00226 0.00387 1.87572 A23 1.89675 -0.00007 -0.00066 -0.00478 -0.00545 1.89130 A24 1.88520 0.00028 0.00079 -0.00210 -0.00130 1.88391 A25 1.91478 -0.00033 -0.00291 0.00277 -0.00013 1.91465 A26 1.99061 0.00037 -0.00111 0.00412 0.00302 1.99362 A27 1.91385 0.00085 0.00413 -0.00011 0.00402 1.91787 A28 1.87838 -0.00014 0.00002 -0.00245 -0.00242 1.87596 A29 1.88194 -0.00014 0.00103 -0.00148 -0.00046 1.88148 A30 1.88094 -0.00065 -0.00110 -0.00327 -0.00437 1.87656 A31 2.00402 -0.00174 -0.00243 -0.01318 -0.01560 1.98842 A32 1.92909 -0.00095 -0.00279 0.00701 0.00424 1.93333 A33 1.66079 0.00171 0.00164 0.00564 0.00698 1.66777 A34 1.85582 0.00283 0.00596 0.00393 0.00991 1.86572 A35 2.04947 -0.00153 -0.00391 -0.01227 -0.01618 2.03328 A36 1.96215 -0.00073 0.00060 0.00966 0.01030 1.97246 A37 2.06148 -0.00127 -0.00048 0.00147 0.00183 2.06330 A38 2.02659 0.00032 -0.00582 0.01539 0.01042 2.03701 A39 2.18042 0.00062 -0.00349 -0.01286 -0.01604 2.16438 A40 2.04197 -0.00010 -0.00417 -0.01039 -0.01488 2.02709 A41 1.92309 0.00046 0.00868 -0.00503 0.00392 1.92702 A42 1.87097 0.00113 0.00472 0.00765 0.01231 1.88328 A43 1.89676 0.00027 -0.00091 0.00892 0.00802 1.90478 A44 1.73547 -0.00063 0.00015 0.00680 0.00726 1.74273 A45 1.99196 -0.00133 -0.01028 -0.00768 -0.01805 1.97391 A46 1.95198 -0.00093 -0.00207 0.00141 -0.00062 1.95136 A47 1.93320 0.00054 0.00264 -0.00254 0.00007 1.93327 A48 1.90888 -0.00009 -0.00243 0.00127 -0.00116 1.90772 A49 1.91586 0.00021 0.00242 -0.00304 -0.00061 1.91525 A50 1.89634 0.00059 0.00040 0.00381 0.00420 1.90054 A51 1.85467 -0.00028 -0.00099 -0.00087 -0.00186 1.85281 A52 1.97546 -0.00095 0.00186 0.00094 0.00281 1.97827 A53 1.93657 -0.00032 -0.00065 -0.00804 -0.00876 1.92781 A54 1.89994 -0.00002 0.00044 -0.00575 -0.00529 1.89465 A55 1.90272 0.00126 -0.00155 0.01315 0.01162 1.91434 A56 1.88081 0.00040 0.00134 0.00150 0.00285 1.88366 A57 1.86423 -0.00032 -0.00158 -0.00182 -0.00348 1.86075 A58 1.92477 0.00135 0.00349 0.00605 0.00981 1.93458 A59 1.90399 0.00056 -0.00186 0.00106 -0.00086 1.90313 A60 1.90789 0.00021 0.00166 0.00761 0.00925 1.91714 A61 1.92994 -0.00294 -0.00890 -0.00142 -0.01044 1.91950 A62 1.97316 -0.00145 -0.00195 -0.01711 -0.01914 1.95402 A63 1.82068 0.00235 0.00762 0.00413 0.01168 1.83236 A64 1.94519 0.00123 0.01080 -0.00279 0.00813 1.95333 A65 1.97737 0.00204 0.00706 0.00287 0.00993 1.98730 A66 1.86748 -0.00062 -0.00673 0.00306 -0.00367 1.86381 A67 1.89956 -0.00228 -0.00414 0.00013 -0.00388 1.89568 A68 1.89359 0.00061 -0.00481 0.00209 -0.00285 1.89074 A69 1.87759 -0.00105 -0.00340 -0.00543 -0.00889 1.86870 A70 1.99188 -0.00457 -0.00432 -0.00912 -0.01345 1.97843 A71 1.85594 -0.00016 -0.00629 0.01333 0.00710 1.86304 A72 1.92492 0.00192 0.00381 -0.00558 -0.00182 1.92310 A73 1.89740 0.00193 0.00491 -0.00168 0.00311 1.90051 A74 1.92580 0.00190 0.00415 0.00328 0.00758 1.93338 A75 1.86189 -0.00088 -0.00260 0.00079 -0.00181 1.86008 A76 2.19998 0.00212 0.00294 -0.00324 0.00013 2.20011 A77 2.00852 -0.00098 -0.00129 -0.00004 -0.00166 2.00687 A78 2.06552 -0.00114 -0.00217 0.00066 -0.00187 2.06365 A79 2.17126 -0.00153 -0.00021 -0.01496 -0.01525 2.15602 A80 1.85247 -0.00114 -0.00359 0.01349 0.00982 1.86229 A81 2.20172 0.00273 0.00512 -0.00596 -0.00084 2.20088 A82 1.79480 -0.00003 -0.00081 0.00230 0.00128 1.79608 A83 1.93238 0.00014 -0.00019 -0.00510 -0.00524 1.92713 A84 1.97318 0.00003 -0.00218 0.01081 0.00872 1.98190 A85 1.94078 -0.00011 0.00140 -0.00458 -0.00309 1.93769 A86 1.97739 0.00009 0.00203 -0.00511 -0.00308 1.97431 A87 1.84785 -0.00012 -0.00023 0.00131 0.00106 1.84891 A88 1.82891 -0.00013 -0.00148 0.00546 0.00387 1.83278 A89 1.95349 0.00055 0.00069 -0.00211 -0.00140 1.95209 A90 1.91961 -0.00044 -0.00027 0.00234 0.00211 1.92172 A91 1.96387 -0.00031 0.00147 -0.00481 -0.00330 1.96057 A92 1.93548 0.00046 0.00262 -0.00191 0.00072 1.93620 A93 1.86368 -0.00013 -0.00288 0.00107 -0.00183 1.86184 A94 1.90264 -0.00032 0.00054 0.00224 0.00277 1.90541 A95 1.96295 0.00145 0.00043 0.00470 0.00513 1.96807 A96 1.93775 0.00007 0.00095 -0.00097 -0.00002 1.93773 A97 1.86363 -0.00042 0.00031 -0.00145 -0.00116 1.86247 A98 1.88836 -0.00005 -0.00178 -0.00006 -0.00184 1.88652 A99 1.90565 -0.00080 -0.00057 -0.00459 -0.00516 1.90049 A100 1.67467 -0.00173 -0.00543 -0.00344 -0.00894 1.66573 A101 1.85575 0.00077 0.00309 0.00562 0.00867 1.86442 A102 1.92913 -0.00028 0.00086 -0.00578 -0.00497 1.92416 A103 1.87395 -0.00050 0.00082 0.00015 0.00103 1.87498 A104 1.94625 0.00005 -0.00264 0.00325 0.00061 1.94686 A105 1.95341 0.00003 -0.00008 -0.00163 -0.00169 1.95172 A106 1.90376 -0.00008 -0.00179 -0.00173 -0.00351 1.90025 A107 1.88733 0.00045 -0.00057 0.00755 0.00684 1.89417 A108 1.95186 0.00056 0.00259 -0.00419 -0.00164 1.95023 A109 1.92929 -0.00020 -0.00252 0.00547 0.00304 1.93234 A110 1.87496 -0.00044 0.00194 -0.00224 -0.00019 1.87476 A111 1.91360 -0.00032 0.00187 -0.00728 -0.00542 1.90817 A112 1.90574 -0.00007 -0.00312 0.00034 -0.00280 1.90294 A113 1.73887 -0.00183 -0.00408 -0.00271 -0.00691 1.73196 D1 0.68496 -0.00139 -0.03094 -0.00642 -0.03744 0.64752 D2 -1.37392 -0.00147 -0.02524 -0.01381 -0.03903 -1.41295 D3 2.79993 -0.00229 -0.02770 -0.00997 -0.03764 2.76229 D4 -1.39947 0.00052 -0.02463 0.00495 -0.01986 -1.41932 D5 2.82484 0.00044 -0.01893 -0.00244 -0.02145 2.80339 D6 0.71550 -0.00038 -0.02140 0.00140 -0.02005 0.69545 D7 2.87507 0.00083 -0.02202 0.00291 -0.01927 2.85580 D8 0.81619 0.00074 -0.01631 -0.00448 -0.02086 0.79533 D9 -1.29315 -0.00008 -0.01878 -0.00064 -0.01947 -1.31261 D10 -1.73829 0.00218 0.01651 0.04257 0.05895 -1.67933 D11 1.59428 0.00429 0.06584 0.01506 0.08053 1.67482 D12 0.38396 -0.00025 0.01246 0.02782 0.04026 0.42422 D13 -2.56666 0.00186 0.06178 0.00031 0.06184 -2.50481 D14 2.36621 -0.00039 0.00998 0.02999 0.04001 2.40622 D15 -0.58441 0.00172 0.05931 0.00249 0.06159 -0.52282 D16 0.83709 -0.00429 0.00258 -0.05262 -0.05000 0.78709 D17 2.93612 -0.00253 0.00654 -0.05147 -0.04489 2.89123 D18 -1.31760 -0.00282 0.00716 -0.03619 -0.02895 -1.34655 D19 2.99595 -0.00134 0.00111 -0.05639 -0.05535 2.94060 D20 -1.18821 0.00042 0.00508 -0.05524 -0.05024 -1.23845 D21 0.84125 0.00013 0.00570 -0.03996 -0.03429 0.80696 D22 -1.22947 -0.00177 0.00006 -0.04707 -0.04700 -1.27647 D23 0.86955 -0.00001 0.00403 -0.04592 -0.04189 0.82766 D24 2.89902 -0.00030 0.00465 -0.03064 -0.02594 2.87307 D25 1.65464 -0.00157 -0.00916 0.02058 0.01135 1.66600 D26 -0.47867 -0.00143 -0.01040 0.02413 0.01368 -0.46498 D27 -2.54734 -0.00132 -0.00705 0.02260 0.01548 -2.53187 D28 -0.52521 0.00099 -0.00175 0.03069 0.02899 -0.49622 D29 -2.65852 0.00113 -0.00298 0.03424 0.03132 -2.62720 D30 1.55599 0.00124 0.00036 0.03270 0.03312 1.58910 D31 -2.57561 -0.00039 -0.00412 0.01788 0.01377 -2.56184 D32 1.57427 -0.00025 -0.00535 0.02143 0.01610 1.59037 D33 -0.49441 -0.00014 -0.00201 0.01989 0.01789 -0.47652 D34 -3.14149 0.00039 0.01550 -0.01490 0.00055 -3.14093 D35 -0.96396 0.00108 0.01847 -0.01533 0.00309 -0.96086 D36 1.21304 0.00047 0.01441 -0.02295 -0.00864 1.20440 D37 -1.02926 -0.00031 0.01480 -0.01739 -0.00256 -1.03181 D38 1.14827 0.00038 0.01778 -0.01781 -0.00001 1.14826 D39 -2.95791 -0.00023 0.01371 -0.02544 -0.01175 -2.96966 D40 1.01925 -0.00008 0.01266 -0.01518 -0.00253 1.01672 D41 -3.08640 0.00062 0.01563 -0.01560 0.00001 -3.08639 D42 -0.90940 0.00001 0.01157 -0.02323 -0.01172 -0.92113 D43 0.96408 -0.00016 -0.00048 0.00163 0.00119 0.96527 D44 -1.17915 -0.00016 -0.00404 0.00638 0.00237 -1.17678 D45 3.06558 -0.00008 -0.00291 0.00817 0.00529 3.07087 D46 -1.16918 -0.00005 0.00024 0.00341 0.00364 -1.16554 D47 2.97078 -0.00005 -0.00332 0.00816 0.00481 2.97559 D48 0.93232 0.00003 -0.00219 0.00995 0.00773 0.94005 D49 3.08728 0.00031 0.00280 0.00487 0.00769 3.09496 D50 0.94405 0.00031 -0.00077 0.00962 0.00886 0.95291 D51 -1.09441 0.00039 0.00037 0.01140 0.01178 -1.08263 D52 -3.08387 0.00040 -0.00183 0.01888 0.01702 -3.06685 D53 1.06029 0.00064 -0.00106 0.01552 0.01446 1.07475 D54 -1.15382 0.00033 -0.00408 0.00827 0.00423 -1.14959 D55 1.14891 -0.00038 -0.00432 0.01176 0.00739 1.15629 D56 -0.99012 -0.00013 -0.00356 0.00840 0.00483 -0.98529 D57 3.07896 -0.00044 -0.00658 0.00116 -0.00540 3.07356 D58 -0.95502 -0.00021 -0.00242 0.01082 0.00838 -0.94664 D59 -3.09404 0.00003 -0.00165 0.00746 0.00581 -3.08823 D60 0.97504 -0.00028 -0.00467 0.00022 -0.00441 0.97062 D61 3.06931 0.00059 -0.00179 0.01380 0.01193 3.08124 D62 -1.02824 -0.00027 -0.00260 0.00449 0.00187 -1.02636 D63 1.23722 -0.00058 -0.00257 -0.00142 -0.00392 1.23330 D64 0.96093 0.00077 0.00104 0.01211 0.01308 0.97401 D65 -3.13662 -0.00009 0.00024 0.00279 0.00303 -3.13359 D66 -0.87117 -0.00041 0.00026 -0.00311 -0.00276 -0.87393 D67 -1.15008 0.00073 0.00019 0.01359 0.01370 -1.13638 D68 1.03556 -0.00014 -0.00062 0.00427 0.00365 1.03920 D69 -2.98218 -0.00045 -0.00059 -0.00163 -0.00214 -2.98432 D70 1.91146 0.00059 -0.00237 0.01273 0.01036 1.92182 D71 -0.88923 -0.00018 -0.00713 0.03407 0.02690 -0.86233 D72 -0.20818 0.00220 0.00110 0.03004 0.03117 -0.17701 D73 -3.00888 0.00143 -0.00365 0.05138 0.04772 -2.96116 D74 -2.36953 0.00016 -0.00451 0.02617 0.02173 -2.34779 D75 1.11296 -0.00060 -0.00926 0.04751 0.03828 1.15124 D76 3.10564 0.00129 0.05692 -0.03568 0.02133 3.12697 D77 0.91492 0.00051 0.04912 -0.02846 0.02067 0.93558 D78 -1.17214 0.00220 0.06091 -0.02653 0.03434 -1.13780 D79 -0.22350 -0.00094 0.00930 -0.00997 -0.00075 -0.22425 D80 -2.41423 -0.00172 0.00150 -0.00274 -0.00141 -2.41564 D81 1.78189 -0.00003 0.01329 -0.00081 0.01227 1.79416 D82 0.95665 -0.00116 -0.02998 0.01436 -0.01560 0.94105 D83 -1.19277 -0.00062 -0.03858 0.01418 -0.02441 -1.21718 D84 3.02413 -0.00011 -0.03400 0.01721 -0.01676 3.00737 D85 -3.06800 -0.00075 -0.02963 0.00389 -0.02596 -3.09396 D86 1.06576 -0.00021 -0.03823 0.00371 -0.03476 1.03099 D87 -1.00052 0.00030 -0.03365 0.00674 -0.02712 -1.02764 D88 -1.14919 -0.00205 -0.03525 0.01347 -0.02189 -1.17109 D89 2.98457 -0.00150 -0.04385 0.01329 -0.03070 2.95387 D90 0.91829 -0.00099 -0.03927 0.01632 -0.02305 0.89524 D91 1.23349 -0.00010 0.00650 -0.03388 -0.02749 1.20600 D92 -0.82990 -0.00026 0.00550 -0.03642 -0.03105 -0.86095 D93 -2.97108 -0.00032 0.00522 -0.03313 -0.02802 -2.99910 D94 -0.89961 -0.00013 0.00924 -0.02847 -0.01918 -0.91879 D95 -2.96299 -0.00029 0.00823 -0.03100 -0.02274 -2.98573 D96 1.17901 -0.00035 0.00796 -0.02771 -0.01971 1.15930 D97 -2.91505 0.00045 0.01420 -0.03972 -0.02543 -2.94047 D98 1.30475 0.00029 0.01320 -0.04225 -0.02898 1.27577 D99 -0.83643 0.00022 0.01293 -0.03896 -0.02596 -0.86238 D100 -0.95193 0.00016 -0.00727 0.01639 0.00912 -0.94282 D101 -3.09751 -0.00055 -0.00611 0.00455 -0.00152 -3.09903 D102 1.13900 0.00004 -0.00407 0.01493 0.01085 1.14985 D103 1.20112 0.00036 -0.00359 0.01194 0.00834 1.20947 D104 -0.94445 -0.00035 -0.00243 0.00009 -0.00230 -0.94675 D105 -2.99113 0.00023 -0.00039 0.01048 0.01007 -2.98105 D106 -3.06073 0.00047 -0.00321 0.01137 0.00814 -3.05259 D107 1.07688 -0.00024 -0.00205 -0.00047 -0.00250 1.07438 D108 -0.96980 0.00035 -0.00002 0.00991 0.00988 -0.95992 D109 0.93833 0.00016 -0.00619 -0.01407 -0.02019 0.91814 D110 3.06114 -0.00227 -0.01622 -0.01130 -0.02749 3.03365 D111 -1.24127 0.00093 -0.00729 -0.00182 -0.00910 -1.25037 D112 3.10253 0.00002 -0.00688 -0.01398 -0.02081 3.08172 D113 -1.05784 -0.00241 -0.01691 -0.01121 -0.02811 -1.08596 D114 0.92293 0.00079 -0.00799 -0.00173 -0.00972 0.91321 D115 -1.16352 0.00051 -0.00884 -0.00848 -0.01726 -1.18078 D116 0.95930 -0.00192 -0.01886 -0.00571 -0.02457 0.93473 D117 2.94007 0.00127 -0.00994 0.00377 -0.00618 2.93390 D118 -0.93731 0.00030 0.02526 -0.00151 0.02373 -0.91358 D119 1.25589 0.00212 0.03906 0.00031 0.03943 1.29532 D120 -2.98908 -0.00004 0.03027 -0.00492 0.02525 -2.96383 D121 -3.04466 0.00063 0.03110 -0.00589 0.02525 -3.01941 D122 -0.85146 0.00245 0.04490 -0.00406 0.04095 -0.81051 D123 1.18675 0.00029 0.03610 -0.00929 0.02677 1.21352 D124 1.20449 0.00055 0.02863 0.00068 0.02927 1.23376 D125 -2.88549 0.00236 0.04243 0.00251 0.04497 -2.84052 D126 -0.84728 0.00021 0.03363 -0.00273 0.03079 -0.81649 D127 1.49172 0.00075 0.01226 -0.00931 0.00288 1.49460 D128 -2.67178 0.00093 0.00983 -0.00200 0.00788 -2.66391 D129 -0.54533 -0.00096 0.00725 -0.02071 -0.01354 -0.55887 D130 -1.89569 -0.00059 -0.01096 0.02662 0.01572 -1.87997 D131 2.23633 -0.00148 -0.01533 0.02512 0.00970 2.24603 D132 0.13865 0.00138 -0.00831 0.03348 0.02530 0.16395 D133 -0.86864 0.00023 0.00657 -0.00667 -0.00034 -0.86899 D134 -2.96029 0.00066 0.00723 -0.00828 -0.00102 -2.96131 D135 1.31066 0.00083 0.01185 -0.01373 -0.00186 1.30880 D136 -3.04301 -0.00108 -0.00951 -0.00519 -0.01513 -3.05814 D137 1.14853 -0.00066 -0.00885 -0.00679 -0.01581 1.13272 D138 -0.86371 -0.00049 -0.00423 -0.01224 -0.01665 -0.88036 D139 1.19177 -0.00002 0.00011 -0.00476 -0.00494 1.18683 D140 -0.89987 0.00041 0.00077 -0.00637 -0.00562 -0.90550 D141 -2.91211 0.00058 0.00540 -0.01181 -0.00646 -2.91857 D142 1.80927 0.00210 0.01958 0.00447 0.02403 1.83331 D143 -1.18396 0.00216 0.02390 0.02549 0.04935 -1.13461 D144 -2.40572 0.00036 0.01232 0.01442 0.02668 -2.37904 D145 0.88423 0.00042 0.01663 0.03544 0.05199 0.93623 D146 -0.36956 0.00150 0.01448 0.01624 0.03065 -0.33891 D147 2.92039 0.00156 0.01879 0.03726 0.05596 2.97636 D148 -2.68002 0.00099 0.00431 0.02513 0.02930 -2.65071 D149 0.05253 0.00092 0.00809 0.00264 0.01066 0.06319 D150 0.30886 0.00095 -0.00004 0.00343 0.00327 0.31213 D151 3.04141 0.00088 0.00374 -0.01907 -0.01537 3.02604 D152 0.58962 -0.00005 0.00355 -0.01128 -0.00774 0.58188 D153 -1.48488 0.00003 0.00246 -0.00482 -0.00240 -1.48728 D154 2.72823 0.00006 0.00431 -0.01013 -0.00589 2.72235 D155 -2.20333 0.00027 0.00007 0.01272 0.01293 -2.19040 D156 2.00535 0.00035 -0.00103 0.01918 0.01827 2.02362 D157 -0.06472 0.00038 0.00083 0.01387 0.01478 -0.04994 D158 -0.02116 -0.00079 -0.00171 -0.01227 -0.01397 -0.03513 D159 2.10537 -0.00037 -0.00099 -0.01403 -0.01504 2.09034 D160 -2.09166 -0.00043 -0.00186 -0.01724 -0.01909 -2.11075 D161 2.04746 -0.00069 -0.00173 -0.01910 -0.02082 2.02663 D162 -2.10919 -0.00027 -0.00102 -0.02086 -0.02190 -2.13109 D163 -0.02304 -0.00033 -0.00188 -0.02407 -0.02595 -0.04899 D164 -2.15694 -0.00086 0.00038 -0.02415 -0.02373 -2.18067 D165 -0.03041 -0.00044 0.00109 -0.02591 -0.02481 -0.05521 D166 2.05575 -0.00050 0.00022 -0.02912 -0.02886 2.02689 D167 0.88194 -0.00012 -0.00378 -0.00366 -0.00748 0.87446 D168 -1.23303 -0.00049 -0.00298 -0.00776 -0.01070 -1.24374 D169 2.97547 0.00006 -0.00179 -0.00251 -0.00429 2.97118 D170 -0.86035 0.00003 -0.00570 0.02572 0.02011 -0.84024 D171 -2.92127 -0.00004 -0.00925 0.02617 0.01701 -2.90427 D172 1.23455 -0.00020 -0.00526 0.02477 0.01957 1.25412 D173 1.24361 0.00020 -0.00423 0.02409 0.01989 1.26351 D174 -0.81730 0.00013 -0.00778 0.02454 0.01679 -0.80052 D175 -2.94467 -0.00003 -0.00379 0.02314 0.01935 -2.92532 D176 -2.90151 0.00015 -0.00851 0.02303 0.01456 -2.88695 D177 1.32075 0.00007 -0.01205 0.02348 0.01145 1.33221 D178 -0.80661 -0.00008 -0.00807 0.02209 0.01402 -0.79259 D179 0.43096 -0.00125 0.00705 -0.03737 -0.03018 0.40077 D180 2.54043 -0.00058 0.01093 -0.03940 -0.02840 2.51203 D181 -1.67377 -0.00108 0.00936 -0.04430 -0.03482 -1.70858 Item Value Threshold Converged? Maximum Force 0.006963 0.000450 NO RMS Force 0.001226 0.000300 NO Maximum Displacement 0.329242 0.001800 NO RMS Displacement 0.066979 0.001200 NO Predicted change in Energy=-2.144344D-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 8 0 1.236473 1.158876 -2.031012 2 6 0 2.609298 1.712719 -0.161084 3 6 0 3.641354 0.682245 0.408244 4 6 0 -0.010538 1.301603 1.487248 5 6 0 3.844094 -0.397314 -1.953713 6 6 0 5.026484 -1.435878 -0.040652 7 6 0 3.760368 -0.636788 -0.441000 8 6 0 1.280467 1.262033 -0.809070 9 6 0 -0.082893 1.190687 -0.048527 10 6 0 -1.398916 1.219990 2.143821 11 6 0 -2.147694 -0.053132 1.735509 12 6 0 -2.255625 -0.236160 0.202850 13 6 0 -0.845157 -0.132531 -0.471713 14 6 0 -0.043160 -1.455930 -0.167424 15 6 0 1.367775 -1.423796 -0.668945 16 6 0 2.467276 -1.265311 0.079719 17 6 0 2.511425 -1.163410 1.592228 18 6 0 3.274604 0.171783 1.828504 19 1 0 -0.984799 -0.083820 -1.554875 20 6 0 -0.760340 2.488433 -0.592199 21 16 0 -3.019163 -1.911431 -0.161476 22 6 0 -4.749940 -1.344591 -0.032245 23 6 0 -4.873151 -0.104296 -0.903764 24 16 0 -3.477959 1.025818 -0.511781 25 1 0 3.104291 2.262793 -0.965909 26 1 0 2.389187 2.433339 0.634947 27 1 0 4.600057 1.213914 0.426924 28 1 0 0.606802 0.503871 1.896409 29 1 0 0.468031 2.246465 1.767775 30 1 0 3.848209 -1.353741 -2.488091 31 1 0 4.781840 0.116843 -2.192277 32 1 0 3.023769 0.206340 -2.337447 33 1 0 5.059540 -2.378292 -0.597232 34 1 0 5.084646 -1.679987 1.020902 35 1 0 5.924648 -0.863850 -0.297122 36 1 0 -1.999929 2.099325 1.891404 37 1 0 -1.285451 1.230796 3.233548 38 1 0 -3.147051 -0.067822 2.179536 39 1 0 -1.611735 -0.918268 2.141548 40 1 0 -0.578335 -2.270977 -0.666248 41 1 0 -0.069146 -1.674597 0.901015 42 1 0 1.469702 -1.372065 -1.749475 43 1 0 3.061164 -2.010608 2.016410 44 1 0 1.526910 -1.181836 2.058821 45 1 0 2.675742 0.900242 2.380299 46 1 0 4.182480 0.004442 2.413692 47 1 0 -0.082940 3.337485 -0.443689 48 1 0 -1.685293 2.730914 -0.071084 49 1 0 -0.968033 2.403707 -1.658891 50 1 0 -5.000825 -1.129559 1.009964 51 1 0 -5.388402 -2.157546 -0.389387 52 1 0 -5.801176 0.440002 -0.705110 53 1 0 -4.836138 -0.370851 -1.962862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4983477 0.1486747 0.1422032 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2531.6640516948 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2531.5826378837 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.38D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.005501 -0.000023 0.000275 Ang= -0.63 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 6.00D-15 for 733. Iteration 1 A*A^-1 deviation from orthogonality is 2.42D-15 for 2329 1656. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 733. Iteration 1 A^-1*A deviation from orthogonality is 1.27D-15 for 1858 482. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88152109 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003639257 -0.004883601 -0.000349828 2 6 -0.000365988 -0.001510188 -0.001523995 3 6 0.000274361 -0.000610632 -0.000038305 4 6 -0.000366720 0.000171831 -0.000379413 5 6 0.001099524 0.000680953 -0.000267650 6 6 -0.000391614 -0.000992439 -0.000446992 7 6 -0.000228717 0.001995008 0.000489021 8 6 0.001127423 0.000591592 0.002271904 9 6 0.000408730 0.000035276 -0.000847162 10 6 -0.000078494 -0.000217332 -0.000322301 11 6 0.000357304 0.000470415 0.000098930 12 6 -0.000168652 -0.000291060 0.001280139 13 6 -0.000020096 -0.000310942 -0.000372917 14 6 0.000373425 -0.000164581 0.000602549 15 6 0.000076026 -0.000467894 -0.000577365 16 6 -0.000208493 -0.001083350 -0.000393041 17 6 0.000513339 0.000377711 -0.000243442 18 6 0.000480485 0.001888937 -0.000057893 19 1 -0.000238526 -0.000201878 -0.000051140 20 6 0.000419495 0.001139818 -0.000240362 21 16 -0.000110114 0.001155070 -0.000609535 22 6 -0.000130026 -0.000014384 -0.000223570 23 6 -0.000066889 -0.000757394 0.000466950 24 16 0.000789685 -0.000331664 -0.000080649 25 1 -0.000363285 -0.000279405 -0.000313597 26 1 0.000433165 0.000192879 -0.000005683 27 1 0.000111593 0.000155707 0.000229322 28 1 0.000385598 0.000199359 0.000093095 29 1 -0.000017732 0.000031962 0.000246463 30 1 0.000127952 0.000506938 0.000130929 31 1 -0.000076455 0.000486054 0.000245440 32 1 0.001009742 0.002495005 0.000154896 33 1 -0.000087644 -0.000180376 -0.000000738 34 1 -0.001346881 -0.000554997 0.000596080 35 1 -0.000061754 0.000035152 -0.000003616 36 1 -0.000100387 -0.000142026 -0.000173448 37 1 0.000069469 0.000036631 -0.000049014 38 1 0.000306815 -0.000035746 -0.000171014 39 1 0.000281585 -0.000033044 0.000209329 40 1 -0.000319354 -0.000546453 0.000315556 41 1 0.000005379 -0.000152572 0.000048256 42 1 -0.000532049 -0.000147212 0.000323159 43 1 0.000206433 0.000519409 -0.000024758 44 1 -0.000009985 -0.000310888 0.000234026 45 1 0.000227076 0.000233682 -0.000239267 46 1 -0.000265691 0.000224794 0.000017901 47 1 -0.000054799 0.000270024 -0.000028036 48 1 0.000136180 0.000386980 -0.000479580 49 1 0.000080607 0.000186289 0.000202943 50 1 0.000102562 -0.000286084 0.000025623 51 1 0.000094913 0.000108541 -0.000048445 52 1 -0.000104650 -0.000046038 0.000171026 53 1 -0.000144613 -0.000023835 0.000109216 ------------------------------------------------------------------- Cartesian Forces: Max 0.004883601 RMS 0.000735173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004853426 RMS 0.000955197 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 4 5 DE= -8.89D-04 DEPred=-2.14D-03 R= 4.14D-01 Trust test= 4.14D-01 RLast= 3.42D-01 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00230 0.00278 0.00297 0.00365 Eigenvalues --- 0.00395 0.00461 0.00536 0.00605 0.00850 Eigenvalues --- 0.00952 0.01263 0.01428 0.01599 0.01748 Eigenvalues --- 0.02006 0.02300 0.02388 0.02860 0.03382 Eigenvalues --- 0.03421 0.03798 0.03923 0.03976 0.04080 Eigenvalues --- 0.04223 0.04278 0.04345 0.04628 0.04730 Eigenvalues --- 0.04746 0.04826 0.04988 0.05027 0.05125 Eigenvalues --- 0.05148 0.05234 0.05250 0.05358 0.05456 Eigenvalues --- 0.05504 0.05555 0.05623 0.05644 0.05788 Eigenvalues --- 0.05829 0.05917 0.06020 0.06136 0.06288 Eigenvalues --- 0.06519 0.06877 0.07117 0.07389 0.07645 Eigenvalues --- 0.07795 0.08066 0.08172 0.08213 0.08274 Eigenvalues --- 0.08369 0.08572 0.09331 0.09525 0.09633 Eigenvalues --- 0.09937 0.10053 0.10559 0.10641 0.10916 Eigenvalues --- 0.10953 0.11080 0.11472 0.12025 0.12305 Eigenvalues --- 0.12758 0.13577 0.14670 0.15156 0.15669 Eigenvalues --- 0.15865 0.15947 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16046 0.16368 0.16756 Eigenvalues --- 0.18219 0.18926 0.19794 0.20334 0.20616 Eigenvalues --- 0.21116 0.21554 0.21917 0.23318 0.23895 Eigenvalues --- 0.24186 0.24760 0.24994 0.25254 0.25479 Eigenvalues --- 0.26380 0.26469 0.26599 0.26968 0.27065 Eigenvalues --- 0.27482 0.27665 0.28359 0.28476 0.28817 Eigenvalues --- 0.28897 0.29110 0.30108 0.30382 0.31436 Eigenvalues --- 0.32135 0.33487 0.33588 0.33795 0.33829 Eigenvalues --- 0.33850 0.33853 0.33971 0.33989 0.34022 Eigenvalues --- 0.34034 0.34045 0.34049 0.34054 0.34068 Eigenvalues --- 0.34080 0.34137 0.34166 0.34207 0.34277 Eigenvalues --- 0.34302 0.34329 0.34359 0.34391 0.34482 Eigenvalues --- 0.34527 0.34767 0.34876 0.35016 0.35966 Eigenvalues --- 0.36596 0.54063 0.85990 RFO step: Lambda=-1.39433091D-03 EMin= 2.22468913D-03 Quartic linear search produced a step of -0.35649. Iteration 1 RMS(Cart)= 0.04104905 RMS(Int)= 0.00080319 Iteration 2 RMS(Cart)= 0.00114433 RMS(Int)= 0.00017204 Iteration 3 RMS(Cart)= 0.00000054 RMS(Int)= 0.00017204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31884 -0.00251 -0.00064 0.00199 0.00136 2.32020 R2 2.95858 0.00362 0.00609 -0.00724 -0.00108 2.95751 R3 2.92071 0.00236 0.00313 -0.00462 -0.00132 2.91939 R4 2.06607 0.00007 -0.00078 0.00168 0.00091 2.06698 R5 2.07130 -0.00045 -0.00055 0.00105 0.00050 2.07180 R6 2.97308 0.00111 0.00291 -0.00391 -0.00096 2.97212 R7 2.93499 -0.00043 0.00181 -0.00510 -0.00331 2.93168 R8 2.07193 -0.00009 -0.00049 0.00099 0.00050 2.07243 R9 2.91296 -0.00002 0.00013 -0.00156 -0.00144 2.91152 R10 2.90634 0.00046 0.00144 -0.00312 -0.00169 2.90465 R11 2.05702 0.00022 -0.00136 0.00304 0.00168 2.05870 R12 2.07051 -0.00019 -0.00040 0.00074 0.00033 2.07084 R13 2.89853 0.00102 0.00117 -0.00032 0.00085 2.89938 R14 2.07038 0.00027 -0.00004 0.00033 0.00029 2.07067 R15 2.07064 0.00011 0.00010 0.00007 0.00018 2.07082 R16 2.05675 -0.00230 -0.00130 -0.00034 -0.00164 2.05511 R17 2.92869 -0.00161 -0.00089 -0.00009 -0.00098 2.92772 R18 2.06924 -0.00011 0.00008 0.00006 0.00014 2.06938 R19 2.06133 0.00122 -0.00026 0.00150 0.00123 2.06257 R20 2.06982 0.00003 -0.00031 0.00063 0.00033 2.07015 R21 2.88966 0.00155 0.00062 -0.00084 -0.00020 2.88946 R22 2.95322 -0.00268 0.00231 -0.00700 -0.00464 2.94858 R23 2.99451 0.00138 0.00297 -0.00568 -0.00260 2.99191 R24 2.95104 -0.00112 -0.00043 -0.00011 -0.00054 2.95050 R25 2.89580 0.00080 0.00074 -0.00097 -0.00020 2.89560 R26 2.06850 0.00021 0.00024 -0.00073 -0.00049 2.06802 R27 2.07052 -0.00006 -0.00011 0.00023 0.00012 2.07064 R28 2.92401 -0.00074 -0.00091 0.00280 0.00190 2.92591 R29 2.06672 -0.00017 -0.00019 0.00053 0.00034 2.06705 R30 2.07059 0.00012 -0.00044 0.00104 0.00060 2.07119 R31 2.96102 -0.00017 0.00678 -0.01207 -0.00528 2.95574 R32 3.54658 -0.00057 0.00423 -0.01222 -0.00801 3.53857 R33 3.58420 0.00076 0.00269 -0.00552 -0.00286 3.58134 R34 2.98025 0.00084 0.00506 -0.00866 -0.00362 2.97662 R35 2.06587 -0.00013 -0.00039 0.00131 0.00092 2.06679 R36 2.83036 0.00139 0.00011 0.00037 0.00040 2.83076 R37 2.06969 0.00012 -0.00125 0.00259 0.00135 2.07104 R38 2.06149 -0.00002 0.00045 -0.00126 -0.00081 2.06068 R39 2.53147 0.00097 -0.00039 0.00234 0.00179 2.53326 R40 2.05330 -0.00059 -0.00120 0.00227 0.00108 2.05438 R41 2.86592 -0.00096 0.00086 -0.00196 -0.00115 2.86477 R42 2.94034 -0.00077 0.00249 -0.00548 -0.00316 2.93717 R43 2.07000 0.00039 0.00021 -0.00034 -0.00013 2.06986 R44 2.05913 0.00036 -0.00031 0.00119 0.00088 2.06000 R45 2.06471 -0.00029 0.00012 -0.00037 -0.00025 2.06445 R46 2.06550 0.00032 -0.00069 0.00181 0.00111 2.06662 R47 2.07165 0.00014 -0.00011 0.00045 0.00034 2.07199 R48 2.05789 -0.00051 -0.00041 0.00028 -0.00013 2.05776 R49 2.05984 -0.00005 -0.00126 0.00307 0.00180 2.06165 R50 3.45029 0.00039 0.00156 -0.00349 -0.00190 3.44839 R51 2.87404 -0.00027 -0.00061 0.00050 -0.00010 2.87394 R52 2.06610 -0.00006 0.00011 -0.00040 -0.00030 2.06581 R53 2.06671 -0.00001 0.00016 -0.00047 -0.00032 2.06639 R54 3.47287 0.00052 0.00149 -0.00153 -0.00003 3.47283 R55 2.06746 0.00008 -0.00012 0.00007 -0.00005 2.06741 R56 2.06500 -0.00017 0.00011 -0.00038 -0.00027 2.06474 A1 2.12620 0.00039 0.00654 -0.00529 0.00169 2.12789 A2 1.87590 0.00156 0.00175 0.00265 0.00434 1.88024 A3 1.87655 -0.00150 -0.00528 0.00209 -0.00339 1.87316 A4 1.80014 -0.00003 0.00003 0.00653 0.00633 1.80647 A5 1.90026 -0.00019 -0.00459 -0.00046 -0.00510 1.89517 A6 1.86999 -0.00016 0.00170 -0.00591 -0.00415 1.86585 A7 1.98821 0.00369 0.00749 0.00711 0.01447 2.00268 A8 1.97491 -0.00263 0.00087 -0.01028 -0.00929 1.96561 A9 1.83737 0.00089 -0.00158 0.00542 0.00374 1.84111 A10 1.80896 -0.00080 -0.00506 0.00003 -0.00493 1.80403 A11 1.92794 -0.00121 -0.00261 0.00144 -0.00117 1.92677 A12 1.92866 -0.00003 0.00085 -0.00408 -0.00330 1.92536 A13 1.95966 0.00039 -0.00003 -0.00379 -0.00386 1.95580 A14 1.92664 -0.00018 0.00032 -0.00084 -0.00053 1.92612 A15 1.91520 -0.00017 -0.00192 0.00572 0.00383 1.91903 A16 1.88874 -0.00033 0.00071 -0.00005 0.00067 1.88941 A17 1.90790 0.00019 0.00021 -0.00030 -0.00006 1.90784 A18 1.86297 0.00009 0.00079 -0.00068 0.00010 1.86307 A19 1.92297 -0.00057 -0.00093 -0.00055 -0.00147 1.92151 A20 1.91208 -0.00088 -0.00202 0.00313 0.00111 1.91319 A21 1.97487 0.00230 0.00180 0.00377 0.00557 1.98043 A22 1.87572 0.00004 -0.00138 0.00053 -0.00083 1.87489 A23 1.89130 -0.00056 0.00194 -0.00508 -0.00314 1.88816 A24 1.88391 -0.00043 0.00046 -0.00203 -0.00158 1.88233 A25 1.91465 0.00005 0.00005 0.00164 0.00168 1.91633 A26 1.99362 -0.00144 -0.00108 -0.00067 -0.00175 1.99188 A27 1.91787 0.00033 -0.00143 0.00290 0.00147 1.91934 A28 1.87596 0.00060 0.00086 -0.00133 -0.00047 1.87549 A29 1.88148 0.00006 0.00016 0.00023 0.00040 1.88187 A30 1.87656 0.00046 0.00156 -0.00288 -0.00132 1.87524 A31 1.98842 0.00195 0.00556 0.00260 0.00813 1.99655 A32 1.93333 -0.00052 -0.00151 -0.00501 -0.00644 1.92689 A33 1.66777 -0.00102 -0.00249 -0.00076 -0.00330 1.66447 A34 1.86572 -0.00160 -0.00353 0.00059 -0.00297 1.86275 A35 2.03328 0.00078 0.00577 0.00228 0.00816 2.04144 A36 1.97246 0.00061 -0.00367 -0.00021 -0.00395 1.96850 A37 2.06330 0.00353 -0.00065 -0.00021 -0.00285 2.06045 A38 2.03701 -0.00485 -0.00372 -0.00355 -0.00906 2.02795 A39 2.16438 0.00119 0.00572 -0.01636 -0.01162 2.15276 A40 2.02709 0.00068 0.00530 -0.00746 -0.00211 2.02498 A41 1.92702 -0.00089 -0.00140 -0.00050 -0.00187 1.92514 A42 1.88328 0.00045 -0.00439 0.01105 0.00667 1.88995 A43 1.90478 0.00002 -0.00286 0.00271 -0.00018 1.90460 A44 1.74273 -0.00132 -0.00259 0.00115 -0.00148 1.74124 A45 1.97391 0.00116 0.00644 -0.00723 -0.00088 1.97303 A46 1.95136 -0.00067 0.00022 0.00067 0.00089 1.95225 A47 1.93327 0.00035 -0.00003 -0.00082 -0.00086 1.93241 A48 1.90772 -0.00001 0.00041 -0.00071 -0.00030 1.90742 A49 1.91525 0.00054 0.00022 -0.00049 -0.00028 1.91496 A50 1.90054 -0.00008 -0.00150 0.00279 0.00130 1.90184 A51 1.85281 -0.00011 0.00066 -0.00147 -0.00081 1.85200 A52 1.97827 0.00084 -0.00100 0.00602 0.00496 1.98322 A53 1.92781 0.00027 0.00312 -0.00792 -0.00481 1.92300 A54 1.89465 -0.00043 0.00188 -0.00553 -0.00361 1.89104 A55 1.91434 -0.00064 -0.00414 0.00948 0.00536 1.91970 A56 1.88366 -0.00024 -0.00102 0.00056 -0.00044 1.88323 A57 1.86075 0.00016 0.00124 -0.00317 -0.00193 1.85882 A58 1.93458 -0.00072 -0.00350 0.00721 0.00366 1.93824 A59 1.90313 0.00022 0.00031 -0.00347 -0.00310 1.90003 A60 1.91714 0.00030 -0.00330 0.01043 0.00712 1.92426 A61 1.91950 -0.00026 0.00372 -0.00777 -0.00404 1.91546 A62 1.95402 0.00069 0.00682 -0.01185 -0.00500 1.94902 A63 1.83236 -0.00020 -0.00416 0.00533 0.00114 1.83350 A64 1.95333 0.00110 -0.00290 0.00823 0.00530 1.95862 A65 1.98730 -0.00043 -0.00354 0.00089 -0.00250 1.98480 A66 1.86381 0.00013 0.00131 0.00052 0.00175 1.86556 A67 1.89568 -0.00123 0.00138 -0.00824 -0.00688 1.88880 A68 1.89074 -0.00022 0.00101 0.00101 0.00206 1.89280 A69 1.86870 0.00067 0.00317 -0.00262 0.00052 1.86922 A70 1.97843 0.00178 0.00479 -0.00241 0.00233 1.98077 A71 1.86304 0.00001 -0.00253 0.01079 0.00822 1.87127 A72 1.92310 -0.00143 0.00065 -0.00914 -0.00847 1.91464 A73 1.90051 -0.00045 -0.00111 0.00354 0.00246 1.90297 A74 1.93338 -0.00010 -0.00270 0.00021 -0.00255 1.93083 A75 1.86008 0.00011 0.00065 -0.00240 -0.00172 1.85836 A76 2.20011 -0.00045 -0.00005 -0.00523 -0.00582 2.19429 A77 2.00687 0.00019 0.00059 0.00170 0.00259 2.00945 A78 2.06365 0.00021 0.00067 0.00252 0.00351 2.06716 A79 2.15602 0.00121 0.00543 0.00013 0.00587 2.16189 A80 1.86229 -0.00035 -0.00350 -0.00090 -0.00431 1.85798 A81 2.20088 -0.00078 0.00030 -0.00238 -0.00244 2.19845 A82 1.79608 0.00004 -0.00046 -0.00130 -0.00175 1.79433 A83 1.92713 -0.00041 0.00187 -0.00594 -0.00406 1.92307 A84 1.98190 0.00020 -0.00311 0.01032 0.00718 1.98908 A85 1.93769 0.00011 0.00110 -0.00319 -0.00208 1.93561 A86 1.97431 -0.00009 0.00110 -0.00279 -0.00170 1.97261 A87 1.84891 0.00012 -0.00038 0.00241 0.00204 1.85095 A88 1.83278 0.00035 -0.00138 0.00201 0.00069 1.83346 A89 1.95209 -0.00054 0.00050 -0.00344 -0.00294 1.94916 A90 1.92172 0.00023 -0.00075 0.00463 0.00383 1.92555 A91 1.96057 -0.00003 0.00118 -0.00441 -0.00328 1.95729 A92 1.93620 -0.00002 -0.00026 0.00196 0.00171 1.93791 A93 1.86184 0.00001 0.00065 -0.00054 0.00013 1.86197 A94 1.90541 -0.00039 -0.00099 0.00164 0.00065 1.90606 A95 1.96807 0.00051 -0.00183 0.00570 0.00388 1.97195 A96 1.93773 -0.00039 0.00001 -0.00122 -0.00121 1.93652 A97 1.86247 -0.00006 0.00041 -0.00157 -0.00116 1.86131 A98 1.88652 0.00028 0.00066 -0.00093 -0.00027 1.88625 A99 1.90049 0.00006 0.00184 -0.00387 -0.00203 1.89846 A100 1.66573 0.00017 0.00319 -0.00636 -0.00328 1.66245 A101 1.86442 0.00021 -0.00309 0.00737 0.00425 1.86867 A102 1.92416 0.00000 0.00177 -0.00451 -0.00273 1.92143 A103 1.87498 -0.00003 -0.00037 0.00110 0.00074 1.87572 A104 1.94686 -0.00007 -0.00022 0.00127 0.00103 1.94789 A105 1.95172 -0.00013 0.00060 -0.00217 -0.00153 1.95019 A106 1.90025 0.00003 0.00125 -0.00299 -0.00174 1.89851 A107 1.89417 -0.00022 -0.00244 0.00722 0.00470 1.89887 A108 1.95023 0.00000 0.00058 -0.00304 -0.00243 1.94779 A109 1.93234 -0.00011 -0.00109 0.00301 0.00195 1.93428 A110 1.87476 0.00033 0.00007 0.00056 0.00066 1.87542 A111 1.90817 -0.00004 0.00193 -0.00631 -0.00434 1.90383 A112 1.90294 0.00005 0.00100 -0.00164 -0.00065 1.90229 A113 1.73196 0.00012 0.00246 -0.00369 -0.00142 1.73054 D1 0.64752 0.00060 0.01335 -0.00954 0.00355 0.65107 D2 -1.41295 0.00091 0.01391 -0.00720 0.00647 -1.40648 D3 2.76229 0.00187 0.01342 0.00013 0.01336 2.77565 D4 -1.41932 -0.00100 0.00708 -0.01711 -0.01015 -1.42947 D5 2.80339 -0.00069 0.00765 -0.01477 -0.00723 2.79616 D6 0.69545 0.00027 0.00715 -0.00744 -0.00034 0.69511 D7 2.85580 -0.00084 0.00687 -0.01262 -0.00580 2.84999 D8 0.79533 -0.00053 0.00744 -0.01027 -0.00288 0.79244 D9 -1.31261 0.00042 0.00694 -0.00294 0.00400 -1.30861 D10 -1.67933 -0.00354 -0.02102 -0.10376 -0.12482 -1.80416 D11 1.67482 -0.00220 -0.02871 0.01077 -0.01788 1.65693 D12 0.42422 -0.00122 -0.01435 -0.09798 -0.11242 0.31180 D13 -2.50481 0.00011 -0.02205 0.01656 -0.00548 -2.51030 D14 2.40622 -0.00149 -0.01426 -0.10175 -0.11619 2.29003 D15 -0.52282 -0.00016 -0.02196 0.01279 -0.00925 -0.53207 D16 0.78709 0.00416 0.01783 0.01121 0.02895 0.81604 D17 2.89123 0.00306 0.01600 0.01009 0.02600 2.91722 D18 -1.34655 0.00309 0.01032 0.00797 0.01814 -1.32841 D19 2.94060 0.00250 0.01973 0.00263 0.02240 2.96300 D20 -1.23845 0.00140 0.01791 0.00152 0.01944 -1.21901 D21 0.80696 0.00143 0.01223 -0.00061 0.01158 0.81854 D22 -1.27647 0.00145 0.01675 -0.00144 0.01528 -1.26119 D23 0.82766 0.00034 0.01493 -0.00256 0.01232 0.83999 D24 2.87307 0.00037 0.00925 -0.00468 0.00446 2.87754 D25 1.66600 0.00080 -0.00405 0.00454 0.00046 1.66646 D26 -0.46498 0.00092 -0.00488 0.01056 0.00567 -0.45931 D27 -2.53187 0.00110 -0.00552 0.01039 0.00487 -2.52700 D28 -0.49622 -0.00168 -0.01033 0.00171 -0.00864 -0.50486 D29 -2.62720 -0.00156 -0.01117 0.00774 -0.00344 -2.63063 D30 1.58910 -0.00138 -0.01181 0.00756 -0.00423 1.58487 D31 -2.56184 0.00020 -0.00491 0.00196 -0.00300 -2.56484 D32 1.59037 0.00032 -0.00574 0.00799 0.00221 1.59257 D33 -0.47652 0.00050 -0.00638 0.00782 0.00141 -0.47511 D34 -3.14093 0.00027 -0.00020 -0.00698 -0.00717 3.13508 D35 -0.96086 0.00008 -0.00110 -0.00964 -0.01069 -0.97155 D36 1.20440 0.00125 0.00308 -0.01159 -0.00853 1.19587 D37 -1.03181 -0.00002 0.00091 -0.01019 -0.00929 -1.04110 D38 1.14826 -0.00021 0.00000 -0.01285 -0.01281 1.13545 D39 -2.96966 0.00096 0.00419 -0.01481 -0.01065 -2.98031 D40 1.01672 -0.00012 0.00090 -0.00807 -0.00716 1.00956 D41 -3.08639 -0.00031 0.00000 -0.01073 -0.01068 -3.09708 D42 -0.92113 0.00086 0.00418 -0.01268 -0.00853 -0.92965 D43 0.96527 0.00042 -0.00043 0.00718 0.00672 0.97199 D44 -1.17678 -0.00005 -0.00084 0.00793 0.00707 -1.16971 D45 3.07087 -0.00012 -0.00188 0.01063 0.00873 3.07959 D46 -1.16554 0.00062 -0.00130 0.01072 0.00941 -1.15613 D47 2.97559 0.00016 -0.00172 0.01147 0.00976 2.98535 D48 0.94005 0.00009 -0.00276 0.01416 0.01141 0.95147 D49 3.09496 0.00060 -0.00274 0.01171 0.00895 3.10392 D50 0.95291 0.00013 -0.00316 0.01246 0.00930 0.96221 D51 -1.08263 0.00007 -0.00420 0.01516 0.01096 -1.07167 D52 -3.06685 -0.00080 -0.00607 0.00690 0.00087 -3.06597 D53 1.07475 -0.00023 -0.00516 0.01116 0.00598 1.08073 D54 -1.14959 -0.00027 -0.00151 0.00920 0.00767 -1.14192 D55 1.15629 0.00003 -0.00263 0.00468 0.00210 1.15839 D56 -0.98529 0.00059 -0.00172 0.00895 0.00721 -0.97808 D57 3.07356 0.00056 0.00193 0.00698 0.00889 3.08245 D58 -0.94664 -0.00033 -0.00299 0.00256 -0.00039 -0.94703 D59 -3.08823 0.00023 -0.00207 0.00682 0.00472 -3.08350 D60 0.97062 0.00020 0.00157 0.00486 0.00641 0.97703 D61 3.08124 -0.00091 -0.00425 0.00046 -0.00380 3.07744 D62 -1.02636 0.00010 -0.00067 0.00092 0.00024 -1.02612 D63 1.23330 0.00029 0.00140 0.00424 0.00566 1.23896 D64 0.97401 -0.00075 -0.00466 0.00144 -0.00324 0.97077 D65 -3.13359 0.00026 -0.00108 0.00190 0.00080 -3.13279 D66 -0.87393 0.00045 0.00098 0.00521 0.00623 -0.86770 D67 -1.13638 -0.00060 -0.00488 0.00349 -0.00141 -1.13779 D68 1.03920 0.00041 -0.00130 0.00394 0.00263 1.04183 D69 -2.98432 0.00060 0.00076 0.00726 0.00805 -2.97627 D70 1.92182 -0.00125 -0.00369 -0.01040 -0.01424 1.90758 D71 -0.86233 -0.00126 -0.00959 -0.00143 -0.01104 -0.87336 D72 -0.17701 -0.00323 -0.01111 -0.01392 -0.02515 -0.20216 D73 -2.96116 -0.00324 -0.01701 -0.00496 -0.02194 -2.98310 D74 -2.34779 -0.00218 -0.00775 -0.01651 -0.02439 -2.37219 D75 1.15124 -0.00219 -0.01365 -0.00754 -0.02118 1.13006 D76 3.12697 0.00046 -0.00760 0.10001 0.09214 -3.06407 D77 0.93558 0.00113 -0.00737 0.10418 0.09647 1.03205 D78 -1.13780 0.00045 -0.01224 0.11072 0.09826 -1.03954 D79 -0.22425 0.00007 0.00027 -0.01255 -0.01227 -0.23652 D80 -2.41564 0.00073 0.00050 -0.00837 -0.00794 -2.42358 D81 1.79416 0.00006 -0.00437 -0.00183 -0.00615 1.78802 D82 0.94105 -0.00026 0.00556 -0.00451 0.00103 0.94208 D83 -1.21718 0.00085 0.00870 -0.00073 0.00798 -1.20920 D84 3.00737 0.00018 0.00598 0.00165 0.00763 3.01501 D85 -3.09396 -0.00002 0.00925 -0.01254 -0.00324 -3.09720 D86 1.03099 0.00108 0.01239 -0.00876 0.00371 1.03471 D87 -1.02764 0.00041 0.00967 -0.00638 0.00336 -1.02428 D88 -1.17109 -0.00099 0.00780 -0.01338 -0.00560 -1.17668 D89 2.95387 0.00011 0.01094 -0.00960 0.00135 2.95522 D90 0.89524 -0.00056 0.00822 -0.00722 0.00100 0.89624 D91 1.20600 0.00022 0.00980 -0.02702 -0.01723 1.18877 D92 -0.86095 0.00024 0.01107 -0.02969 -0.01864 -0.87958 D93 -2.99910 0.00008 0.00999 -0.02787 -0.01789 -3.01699 D94 -0.91879 -0.00008 0.00684 -0.02364 -0.01682 -0.93561 D95 -2.98573 -0.00006 0.00811 -0.02632 -0.01823 -3.00396 D96 1.15930 -0.00022 0.00703 -0.02449 -0.01748 1.14182 D97 -2.94047 0.00016 0.00906 -0.02453 -0.01543 -2.95590 D98 1.27577 0.00019 0.01033 -0.02721 -0.01684 1.25893 D99 -0.86238 0.00002 0.00925 -0.02538 -0.01609 -0.87847 D100 -0.94282 -0.00040 -0.00325 0.01291 0.00967 -0.93315 D101 -3.09903 -0.00038 0.00054 0.00211 0.00268 -3.09635 D102 1.14985 -0.00047 -0.00387 0.01362 0.00976 1.15961 D103 1.20947 -0.00003 -0.00297 0.01197 0.00899 1.21846 D104 -0.94675 -0.00001 0.00082 0.00117 0.00200 -0.94475 D105 -2.98105 -0.00010 -0.00359 0.01268 0.00908 -2.97197 D106 -3.05259 0.00009 -0.00290 0.01151 0.00860 -3.04399 D107 1.07438 0.00011 0.00089 0.00071 0.00161 1.07599 D108 -0.95992 0.00002 -0.00352 0.01222 0.00869 -0.95123 D109 0.91814 -0.00017 0.00720 -0.02955 -0.02232 0.89582 D110 3.03365 -0.00081 0.00980 -0.03692 -0.02706 3.00659 D111 -1.25037 -0.00076 0.00325 -0.02680 -0.02356 -1.27393 D112 3.08172 0.00030 0.00742 -0.02834 -0.02091 3.06081 D113 -1.08596 -0.00034 0.01002 -0.03571 -0.02565 -1.11160 D114 0.91321 -0.00029 0.00347 -0.02559 -0.02214 0.89107 D115 -1.18078 0.00001 0.00615 -0.02676 -0.02058 -1.20137 D116 0.93473 -0.00063 0.00876 -0.03412 -0.02533 0.90940 D117 2.93390 -0.00058 0.00220 -0.02400 -0.02182 2.91208 D118 -0.91358 0.00040 -0.00846 0.02474 0.01627 -0.89731 D119 1.29532 -0.00029 -0.01406 0.02562 0.01167 1.30699 D120 -2.96383 -0.00026 -0.00900 0.01867 0.00971 -2.95412 D121 -3.01941 0.00077 -0.00900 0.02952 0.02045 -2.99897 D122 -0.81051 0.00008 -0.01460 0.03040 0.01584 -0.79467 D123 1.21352 0.00010 -0.00954 0.02345 0.01388 1.22740 D124 1.23376 0.00076 -0.01043 0.03499 0.02456 1.25833 D125 -2.84052 0.00007 -0.01603 0.03587 0.01996 -2.82057 D126 -0.81649 0.00009 -0.01098 0.02892 0.01800 -0.79849 D127 1.49460 0.00028 -0.00103 -0.01105 -0.01208 1.48251 D128 -2.66391 -0.00064 -0.00281 -0.00926 -0.01208 -2.67599 D129 -0.55887 -0.00008 0.00483 -0.02432 -0.01946 -0.57833 D130 -1.87997 -0.00004 -0.00560 0.03493 0.02933 -1.85064 D131 2.24603 0.00019 -0.00346 0.02643 0.02298 2.26902 D132 0.16395 0.00026 -0.00902 0.03883 0.02980 0.19375 D133 -0.86899 -0.00028 0.00012 0.01773 0.01798 -0.85100 D134 -2.96131 -0.00079 0.00036 0.00753 0.00792 -2.95339 D135 1.30880 -0.00021 0.00066 0.00906 0.00978 1.31857 D136 -3.05814 -0.00045 0.00539 0.01271 0.01820 -3.03994 D137 1.13272 -0.00097 0.00564 0.00251 0.00814 1.14086 D138 -0.88036 -0.00038 0.00594 0.00404 0.00999 -0.87037 D139 1.18683 0.00008 0.00176 0.01716 0.01904 1.20587 D140 -0.90550 -0.00044 0.00200 0.00696 0.00898 -0.89652 D141 -2.91857 0.00015 0.00230 0.00849 0.01083 -2.90774 D142 1.83331 -0.00149 -0.00857 -0.00029 -0.00887 1.82443 D143 -1.13461 -0.00122 -0.01759 0.00635 -0.01121 -1.14582 D144 -2.37904 -0.00067 -0.00951 0.01416 0.00466 -2.37438 D145 0.93623 -0.00039 -0.01853 0.02080 0.00232 0.93855 D146 -0.33891 -0.00086 -0.01093 0.01349 0.00257 -0.33634 D147 2.97636 -0.00058 -0.01995 0.02013 0.00023 2.97659 D148 -2.65071 -0.00095 -0.01045 -0.00991 -0.02023 -2.67094 D149 0.06319 -0.00074 -0.00380 -0.02019 -0.02392 0.03927 D150 0.31213 -0.00124 -0.00117 -0.01685 -0.01794 0.29419 D151 3.02604 -0.00103 0.00548 -0.02713 -0.02163 3.00441 D152 0.58188 0.00050 0.00276 0.00271 0.00557 0.58745 D153 -1.48728 0.00054 0.00086 0.00989 0.01080 -1.47648 D154 2.72235 0.00053 0.00210 0.00413 0.00628 2.72863 D155 -2.19040 -0.00003 -0.00461 0.01130 0.00667 -2.18373 D156 2.02362 0.00001 -0.00651 0.01848 0.01191 2.03553 D157 -0.04994 0.00000 -0.00527 0.01272 0.00739 -0.04255 D158 -0.03513 0.00069 0.00498 -0.00303 0.00189 -0.03324 D159 2.09034 0.00024 0.00536 -0.00844 -0.00311 2.08722 D160 -2.11075 0.00022 0.00681 -0.01073 -0.00397 -2.11472 D161 2.02663 0.00028 0.00742 -0.01219 -0.00478 2.02185 D162 -2.13109 -0.00017 0.00781 -0.01759 -0.00978 -2.14087 D163 -0.04899 -0.00019 0.00925 -0.01988 -0.01064 -0.05963 D164 -2.18067 0.00046 0.00846 -0.01322 -0.00478 -2.18545 D165 -0.05521 0.00001 0.00884 -0.01862 -0.00977 -0.06499 D166 2.02689 -0.00001 0.01029 -0.02091 -0.01063 2.01625 D167 0.87446 0.00018 0.00267 -0.00309 -0.00049 0.87397 D168 -1.24374 0.00013 0.00382 -0.00656 -0.00277 -1.24651 D169 2.97118 0.00012 0.00153 -0.00110 0.00040 2.97158 D170 -0.84024 0.00030 -0.00717 0.02796 0.02079 -0.81945 D171 -2.90427 0.00003 -0.00606 0.02451 0.01846 -2.88581 D172 1.25412 0.00004 -0.00698 0.02658 0.01960 1.27373 D173 1.26351 0.00038 -0.00709 0.02787 0.02077 1.28427 D174 -0.80052 0.00012 -0.00598 0.02442 0.01844 -0.78208 D175 -2.92532 0.00013 -0.00690 0.02650 0.01958 -2.90574 D176 -2.88695 0.00028 -0.00519 0.02335 0.01815 -2.86880 D177 1.33221 0.00001 -0.00408 0.01990 0.01582 1.34803 D178 -0.79259 0.00002 -0.00500 0.02198 0.01697 -0.77562 D179 0.40077 -0.00031 0.01076 -0.04242 -0.03166 0.36911 D180 2.51203 -0.00024 0.01012 -0.04164 -0.03153 2.48051 D181 -1.70858 -0.00002 0.01241 -0.04670 -0.03428 -1.74286 Item Value Threshold Converged? Maximum Force 0.004853 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.208423 0.001800 NO RMS Displacement 0.041350 0.001200 NO Predicted change in Energy=-1.191022D-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 8 0 1.202131 1.352544 -2.011742 2 6 0 2.605921 1.712856 -0.120218 3 6 0 3.627691 0.660863 0.426281 4 6 0 0.017556 1.223537 1.519665 5 6 0 3.907957 -0.382683 -1.951404 6 6 0 5.005879 -1.456235 -0.011119 7 6 0 3.762353 -0.640898 -0.446027 8 6 0 1.278008 1.291444 -0.787817 9 6 0 -0.075567 1.192924 -0.017925 10 6 0 -1.365532 1.130335 2.183723 11 6 0 -2.135797 -0.112440 1.725353 12 6 0 -2.251924 -0.238092 0.186512 13 6 0 -0.850990 -0.102135 -0.495646 14 6 0 -0.055508 -1.440749 -0.258041 15 6 0 1.360069 -1.388584 -0.745228 16 6 0 2.449391 -1.266097 0.026415 17 6 0 2.465119 -1.204742 1.541062 18 6 0 3.233307 0.116394 1.824417 19 1 0 -0.999554 -0.003572 -1.574715 20 6 0 -0.748409 2.518809 -0.494459 21 16 0 -2.999607 -1.903522 -0.230237 22 6 0 -4.731742 -1.359851 -0.045703 23 6 0 -4.889147 -0.086218 -0.861783 24 16 0 -3.483731 1.036218 -0.484629 25 1 0 3.109803 2.293686 -0.898122 26 1 0 2.380647 2.405449 0.699263 27 1 0 4.588803 1.186355 0.479551 28 1 0 0.625306 0.393931 1.879141 29 1 0 0.514922 2.143894 1.845921 30 1 0 3.918703 -1.332859 -2.497039 31 1 0 4.861958 0.119389 -2.147991 32 1 0 3.114383 0.236322 -2.363436 33 1 0 5.053599 -2.391234 -0.579164 34 1 0 5.020682 -1.715974 1.048886 35 1 0 5.918416 -0.888324 -0.222836 36 1 0 -1.955942 2.028077 1.976188 37 1 0 -1.242717 1.091987 3.271876 38 1 0 -3.131480 -0.127500 2.177974 39 1 0 -1.611301 -1.000078 2.097214 40 1 0 -0.588780 -2.234400 -0.793615 41 1 0 -0.088382 -1.705155 0.799373 42 1 0 1.474528 -1.290303 -1.821838 43 1 0 3.005348 -2.066022 1.948597 44 1 0 1.474502 -1.227758 1.995464 45 1 0 2.626329 0.834498 2.380634 46 1 0 4.127656 -0.070722 2.425336 47 1 0 -0.070604 3.358060 -0.298386 48 1 0 -1.676289 2.737756 0.031701 49 1 0 -0.950761 2.490403 -1.566129 50 1 0 -4.962445 -1.192759 1.009709 51 1 0 -5.370062 -2.163762 -0.422520 52 1 0 -5.810878 0.444690 -0.605969 53 1 0 -4.891841 -0.308184 -1.931608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4964792 0.1492497 0.1424591 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 2532.5698698203 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 = 2532.4883918600 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= 0.999850 -0.017298 0.000425 0.000266 Ang= -1.98 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 2925. Iteration 1 A*A^-1 deviation from orthogonality is 2.60D-15 for 2666 663. Iteration 1 A^-1*A deviation from unit magnitude is 5.77D-15 for 2925. Iteration 1 A^-1*A deviation from orthogonality is 3.12D-15 for 2890 127. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88138327 A.U. after 11 cycles NFock= 11 Conv=0.39D-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 8 0.001366624 0.003986376 0.004931037 2 6 0.002568144 0.003163485 0.000322051 3 6 -0.001694540 0.000034273 -0.001556784 4 6 -0.000514466 -0.000690379 0.000391698 5 6 0.000373626 -0.000356945 0.000618159 6 6 -0.000385343 -0.000040617 -0.000006521 7 6 -0.000499461 0.000671735 -0.000221744 8 6 -0.002932866 -0.004942250 -0.007972031 9 6 0.001154256 0.000178690 0.001685339 10 6 -0.000251801 -0.000583161 -0.000834104 11 6 -0.000417588 0.001194956 0.000187910 12 6 -0.000791394 -0.001018598 0.000926432 13 6 0.000692871 0.000254870 0.000081626 14 6 -0.000074023 0.000910987 0.000260888 15 6 -0.000197011 -0.000941833 -0.002294112 16 6 0.000557835 -0.001929207 -0.001056981 17 6 0.000524722 0.002106626 0.001367420 18 6 -0.001410460 0.002379821 0.000194464 19 1 -0.000473796 -0.000319409 -0.000196916 20 6 0.000176570 -0.000246674 0.000056695 21 16 0.000832769 -0.000135644 0.000276900 22 6 -0.000310400 -0.000032296 0.000232266 23 6 0.000035942 -0.001406117 0.000125952 24 16 -0.000396973 0.000241679 -0.000513408 25 1 0.000289223 -0.000529644 0.000506759 26 1 0.000682763 -0.000111743 0.000237160 27 1 0.000312063 0.000047960 0.000118815 28 1 0.000140877 -0.002028324 -0.000904850 29 1 0.000303363 -0.000352743 0.000235239 30 1 -0.000022874 0.000106116 -0.000006841 31 1 -0.000270364 -0.000069138 0.000335513 32 1 -0.000192980 -0.000709343 -0.000273036 33 1 -0.000061043 -0.000202300 -0.000096368 34 1 -0.000467036 -0.000419059 0.000128736 35 1 0.000047238 -0.000184927 0.000044962 36 1 -0.000124114 -0.000325152 -0.000315830 37 1 0.000143990 -0.000059240 0.000253107 38 1 0.001019522 -0.000169468 -0.000089571 39 1 0.000513797 -0.000086557 0.000144103 40 1 -0.000482218 -0.000461635 -0.000681295 41 1 0.000094371 0.000348090 0.000568006 42 1 -0.000126959 0.000302820 0.000712212 43 1 -0.000107812 0.000223313 0.000349665 44 1 0.001019405 0.000719588 0.000434296 45 1 0.000071236 0.000997433 -0.000192410 46 1 -0.000022153 -0.000195007 0.000065102 47 1 0.000149078 0.000293477 0.000203527 48 1 -0.000164721 0.000372535 0.000078866 49 1 -0.000814196 0.000453217 0.000611039 50 1 -0.000017540 -0.000474707 -0.000084100 51 1 0.000127660 0.000032290 0.000006202 52 1 0.000056282 -0.000082696 0.000246112 53 1 -0.000030096 0.000084476 0.000358647 ------------------------------------------------------------------- Cartesian Forces: Max 0.007972031 RMS 0.001176304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005833526 RMS 0.000963129 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 3 4 5 6 DE= 1.38D-04 DEPred=-1.19D-03 R=-1.16D-01 Trust test=-1.16D-01 RLast= 3.24D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 0 1 0 Eigenvalues --- 0.00207 0.00230 0.00280 0.00303 0.00375 Eigenvalues --- 0.00449 0.00513 0.00601 0.00737 0.00897 Eigenvalues --- 0.01081 0.01293 0.01475 0.01690 0.01875 Eigenvalues --- 0.02112 0.02318 0.02578 0.02847 0.03409 Eigenvalues --- 0.03475 0.03755 0.03903 0.04021 0.04083 Eigenvalues --- 0.04225 0.04266 0.04341 0.04607 0.04720 Eigenvalues --- 0.04771 0.04857 0.04983 0.05003 0.05131 Eigenvalues --- 0.05150 0.05202 0.05257 0.05359 0.05472 Eigenvalues --- 0.05532 0.05568 0.05610 0.05635 0.05815 Eigenvalues --- 0.05845 0.05925 0.06032 0.06238 0.06341 Eigenvalues --- 0.06548 0.07058 0.07133 0.07384 0.07599 Eigenvalues --- 0.07832 0.08046 0.08158 0.08238 0.08350 Eigenvalues --- 0.08382 0.08641 0.09315 0.09536 0.09625 Eigenvalues --- 0.09900 0.10060 0.10538 0.10665 0.10883 Eigenvalues --- 0.10974 0.11132 0.11434 0.12059 0.12354 Eigenvalues --- 0.12735 0.13406 0.14698 0.15587 0.15677 Eigenvalues --- 0.15897 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16021 0.16047 0.16348 0.16776 Eigenvalues --- 0.18299 0.19032 0.20001 0.20393 0.20716 Eigenvalues --- 0.21108 0.21544 0.21867 0.23813 0.24045 Eigenvalues --- 0.24399 0.24637 0.24948 0.25256 0.25701 Eigenvalues --- 0.26418 0.26538 0.26651 0.26952 0.27453 Eigenvalues --- 0.27500 0.28308 0.28376 0.28758 0.28835 Eigenvalues --- 0.28904 0.29441 0.30121 0.30514 0.32020 Eigenvalues --- 0.33099 0.33488 0.33585 0.33791 0.33833 Eigenvalues --- 0.33849 0.33853 0.33969 0.33988 0.34028 Eigenvalues --- 0.34039 0.34046 0.34050 0.34062 0.34076 Eigenvalues --- 0.34080 0.34131 0.34170 0.34205 0.34281 Eigenvalues --- 0.34301 0.34328 0.34359 0.34424 0.34488 Eigenvalues --- 0.34545 0.34764 0.34873 0.35025 0.36096 Eigenvalues --- 0.38500 0.54269 0.85905 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.87367113D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.50659 0.49341 Iteration 1 RMS(Cart)= 0.01872192 RMS(Int)= 0.00041255 Iteration 2 RMS(Cart)= 0.00059806 RMS(Int)= 0.00003882 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00003882 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.32020 -0.00155 -0.00067 -0.00168 -0.00235 2.31785 R2 2.95751 0.00096 0.00053 0.00319 0.00371 2.96122 R3 2.91939 0.00210 0.00065 0.00186 0.00250 2.92189 R4 2.06698 -0.00040 -0.00045 -0.00034 -0.00079 2.06619 R5 2.07180 -0.00064 -0.00024 -0.00054 -0.00078 2.07102 R6 2.97212 -0.00117 0.00047 -0.00073 -0.00026 2.97186 R7 2.93168 0.00114 0.00164 0.00198 0.00361 2.93529 R8 2.07243 -0.00012 -0.00025 -0.00014 -0.00039 2.07204 R9 2.91152 -0.00057 0.00071 -0.00024 0.00046 2.91199 R10 2.90465 0.00022 0.00083 0.00033 0.00117 2.90581 R11 2.05870 -0.00218 -0.00083 -0.00028 -0.00111 2.05759 R12 2.07084 -0.00043 -0.00016 -0.00033 -0.00049 2.07035 R13 2.89938 -0.00030 -0.00042 0.00006 -0.00035 2.89903 R14 2.07067 -0.00001 -0.00014 0.00012 -0.00003 2.07064 R15 2.07082 -0.00029 -0.00009 -0.00017 -0.00026 2.07056 R16 2.05511 0.00074 0.00081 -0.00041 0.00040 2.05551 R17 2.92772 -0.00078 0.00048 -0.00153 -0.00105 2.92667 R18 2.06938 -0.00015 -0.00007 -0.00029 -0.00036 2.06902 R19 2.06257 0.00033 -0.00061 0.00080 0.00019 2.06276 R20 2.07015 -0.00014 -0.00016 -0.00005 -0.00021 2.06994 R21 2.88946 -0.00120 0.00010 -0.00066 -0.00058 2.88887 R22 2.94858 0.00354 0.00229 -0.00046 0.00185 2.95043 R23 2.99191 0.00003 0.00128 -0.00197 -0.00069 2.99121 R24 2.95050 -0.00125 0.00027 -0.00162 -0.00135 2.94915 R25 2.89560 0.00083 0.00010 0.00093 0.00103 2.89663 R26 2.06802 0.00045 0.00024 0.00042 0.00066 2.06868 R27 2.07064 -0.00005 -0.00006 -0.00011 -0.00017 2.07046 R28 2.92591 -0.00102 -0.00094 -0.00103 -0.00196 2.92395 R29 2.06705 -0.00030 -0.00017 -0.00048 -0.00065 2.06640 R30 2.07119 0.00004 -0.00030 0.00004 -0.00026 2.07094 R31 2.95574 0.00224 0.00261 -0.00056 0.00204 2.95778 R32 3.53857 0.00083 0.00395 -0.00055 0.00340 3.54197 R33 3.58134 0.00066 0.00141 0.00162 0.00303 3.58437 R34 2.97662 0.00102 0.00179 -0.00170 0.00009 2.97671 R35 2.06679 -0.00024 -0.00045 -0.00057 -0.00102 2.06577 R36 2.83076 0.00116 -0.00020 0.00165 0.00143 2.83220 R37 2.07104 -0.00065 -0.00066 -0.00013 -0.00080 2.07024 R38 2.06068 0.00031 0.00040 0.00013 0.00053 2.06121 R39 2.53326 0.00137 -0.00088 0.00055 -0.00031 2.53295 R40 2.05438 -0.00046 -0.00053 -0.00064 -0.00117 2.05321 R41 2.86477 0.00069 0.00057 -0.00018 0.00041 2.86518 R42 2.93717 0.00202 0.00156 0.00438 0.00596 2.94313 R43 2.06986 0.00040 0.00007 0.00043 0.00049 2.07036 R44 2.06000 -0.00073 -0.00043 -0.00003 -0.00046 2.05954 R45 2.06445 -0.00069 0.00012 -0.00056 -0.00043 2.06402 R46 2.06662 -0.00016 -0.00055 0.00002 -0.00053 2.06609 R47 2.07199 -0.00013 -0.00017 -0.00009 -0.00026 2.07173 R48 2.05776 -0.00017 0.00007 -0.00025 -0.00018 2.05757 R49 2.06165 -0.00106 -0.00089 -0.00076 -0.00165 2.06000 R50 3.44839 0.00090 0.00094 0.00175 0.00268 3.45107 R51 2.87394 0.00005 0.00005 0.00118 0.00123 2.87517 R52 2.06581 0.00003 0.00015 -0.00006 0.00008 2.06589 R53 2.06639 0.00007 0.00016 0.00003 0.00019 2.06658 R54 3.47283 0.00110 0.00002 0.00244 0.00246 3.47530 R55 2.06741 0.00005 0.00003 0.00014 0.00017 2.06758 R56 2.06474 -0.00010 0.00013 -0.00027 -0.00013 2.06460 A1 2.12789 0.00149 -0.00083 0.00603 0.00525 2.13314 A2 1.88024 -0.00130 -0.00214 0.00007 -0.00209 1.87815 A3 1.87316 0.00101 0.00167 -0.00220 -0.00052 1.87264 A4 1.80647 -0.00058 -0.00312 -0.00238 -0.00547 1.80099 A5 1.89517 -0.00104 0.00251 -0.00167 0.00081 1.89597 A6 1.86585 0.00024 0.00205 -0.00042 0.00162 1.86747 A7 2.00268 -0.00307 -0.00714 0.00443 -0.00267 2.00001 A8 1.96561 0.00396 0.00459 0.00535 0.00993 1.97554 A9 1.84111 0.00003 -0.00185 0.00023 -0.00162 1.83949 A10 1.80403 -0.00060 0.00243 -0.00870 -0.00631 1.79772 A11 1.92677 0.00065 0.00058 -0.00137 -0.00075 1.92602 A12 1.92536 -0.00095 0.00163 -0.00002 0.00160 1.92696 A13 1.95580 0.00039 0.00191 -0.00090 0.00101 1.95681 A14 1.92612 -0.00016 0.00026 -0.00104 -0.00078 1.92533 A15 1.91903 -0.00007 -0.00189 0.00053 -0.00135 1.91768 A16 1.88941 -0.00038 -0.00033 -0.00036 -0.00068 1.88873 A17 1.90784 -0.00003 0.00003 0.00108 0.00111 1.90895 A18 1.86307 0.00024 -0.00005 0.00076 0.00071 1.86378 A19 1.92151 0.00015 0.00072 -0.00051 0.00021 1.92172 A20 1.91319 -0.00043 -0.00055 -0.00234 -0.00288 1.91031 A21 1.98043 -0.00026 -0.00275 0.00185 -0.00090 1.97954 A22 1.87489 0.00013 0.00041 -0.00076 -0.00035 1.87454 A23 1.88816 0.00019 0.00155 0.00093 0.00247 1.89064 A24 1.88233 0.00026 0.00078 0.00075 0.00153 1.88386 A25 1.91633 -0.00010 -0.00083 -0.00057 -0.00140 1.91493 A26 1.99188 -0.00070 0.00086 -0.00270 -0.00184 1.99004 A27 1.91934 -0.00002 -0.00073 0.00067 -0.00005 1.91929 A28 1.87549 0.00040 0.00023 0.00117 0.00140 1.87689 A29 1.88187 0.00013 -0.00019 0.00083 0.00063 1.88251 A30 1.87524 0.00035 0.00065 0.00082 0.00147 1.87671 A31 1.99655 -0.00068 -0.00401 0.00748 0.00349 2.00004 A32 1.92689 -0.00069 0.00318 -0.00661 -0.00343 1.92346 A33 1.66447 0.00125 0.00163 -0.00375 -0.00213 1.66234 A34 1.86275 0.00136 0.00147 0.00089 0.00233 1.86508 A35 2.04144 -0.00098 -0.00403 0.00465 0.00064 2.04208 A36 1.96850 -0.00045 0.00195 -0.00361 -0.00165 1.96685 A37 2.06045 -0.00294 0.00141 0.00326 0.00436 2.06481 A38 2.02795 -0.00207 0.00447 -0.00306 0.00103 2.02898 A39 2.15276 0.00583 0.00573 0.00922 0.01469 2.16745 A40 2.02498 0.00143 0.00104 0.00402 0.00509 2.03008 A41 1.92514 0.00016 0.00092 0.00202 0.00293 1.92807 A42 1.88995 -0.00124 -0.00329 0.00034 -0.00294 1.88701 A43 1.90460 -0.00072 0.00009 -0.00467 -0.00457 1.90002 A44 1.74124 0.00016 0.00073 -0.00179 -0.00109 1.74015 A45 1.97303 0.00024 0.00043 -0.00020 0.00024 1.97327 A46 1.95225 -0.00005 -0.00044 -0.00115 -0.00158 1.95068 A47 1.93241 0.00011 0.00042 0.00098 0.00141 1.93382 A48 1.90742 0.00002 0.00015 -0.00045 -0.00031 1.90711 A49 1.91496 0.00007 0.00014 0.00102 0.00115 1.91611 A50 1.90184 -0.00017 -0.00064 -0.00069 -0.00133 1.90051 A51 1.85200 0.00002 0.00040 0.00032 0.00072 1.85272 A52 1.98322 -0.00013 -0.00245 0.00007 -0.00237 1.98086 A53 1.92300 0.00037 0.00237 0.00126 0.00363 1.92662 A54 1.89104 0.00060 0.00178 0.00222 0.00400 1.89504 A55 1.91970 -0.00080 -0.00264 -0.00309 -0.00574 1.91396 A56 1.88323 -0.00007 0.00021 -0.00090 -0.00068 1.88255 A57 1.85882 0.00006 0.00095 0.00052 0.00146 1.86028 A58 1.93824 -0.00022 -0.00180 0.00006 -0.00173 1.93651 A59 1.90003 0.00037 0.00153 0.00112 0.00264 1.90267 A60 1.92426 -0.00055 -0.00351 0.00086 -0.00266 1.92159 A61 1.91546 0.00024 0.00200 -0.00248 -0.00049 1.91497 A62 1.94902 0.00061 0.00247 0.00173 0.00419 1.95321 A63 1.83350 -0.00044 -0.00056 -0.00140 -0.00192 1.83157 A64 1.95862 0.00001 -0.00261 0.00492 0.00233 1.96095 A65 1.98480 -0.00019 0.00123 -0.00281 -0.00155 1.98326 A66 1.86556 -0.00005 -0.00086 -0.00151 -0.00239 1.86317 A67 1.88880 0.00110 0.00340 -0.00071 0.00263 1.89143 A68 1.89280 -0.00047 -0.00102 -0.00094 -0.00194 1.89086 A69 1.86922 -0.00047 -0.00025 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0.00394 -0.00169 0.94977 D49 3.10392 0.00010 -0.00442 0.00456 0.00013 3.10405 D50 0.96221 -0.00004 -0.00459 0.00335 -0.00125 0.96096 D51 -1.07167 -0.00014 -0.00541 0.00265 -0.00276 -1.07443 D52 -3.06597 -0.00033 -0.00043 -0.00200 -0.00241 -3.06839 D53 1.08073 0.00000 -0.00295 0.00095 -0.00201 1.07873 D54 -1.14192 0.00018 -0.00378 0.00151 -0.00229 -1.14420 D55 1.15839 -0.00031 -0.00104 0.00064 -0.00038 1.15802 D56 -0.97808 0.00001 -0.00356 0.00359 0.00003 -0.97805 D57 3.08245 0.00019 -0.00439 0.00416 -0.00025 3.08220 D58 -0.94703 -0.00015 0.00019 0.00011 0.00032 -0.94671 D59 -3.08350 0.00017 -0.00233 0.00306 0.00072 -3.08278 D60 0.97703 0.00035 -0.00316 0.00362 0.00044 0.97747 D61 3.07744 0.00037 0.00188 -0.00771 -0.00584 3.07160 D62 -1.02612 0.00000 -0.00012 -0.00201 -0.00213 -1.02825 D63 1.23896 -0.00053 -0.00279 0.00213 -0.00065 1.23831 D64 0.97077 0.00040 0.00160 -0.00695 -0.00536 0.96541 D65 -3.13279 0.00004 -0.00040 -0.00124 -0.00164 -3.13443 D66 -0.86770 -0.00050 -0.00307 0.00290 -0.00017 -0.86787 D67 -1.13779 0.00045 0.00070 -0.00664 -0.00595 -1.14374 D68 1.04183 0.00008 -0.00130 -0.00094 -0.00224 1.03960 D69 -2.97627 -0.00045 -0.00397 0.00320 -0.00076 -2.97703 D70 1.90758 0.00057 0.00703 -0.01354 -0.00651 1.90106 D71 -0.87336 -0.00141 0.00545 -0.02227 -0.01681 -0.89017 D72 -0.20216 0.00097 0.01241 -0.02197 -0.00957 -0.21173 D73 -2.98310 -0.00101 0.01083 -0.03070 -0.01987 -3.00297 D74 -2.37219 0.00029 0.01203 -0.02395 -0.01192 -2.38411 D75 1.13006 -0.00169 0.01045 -0.03268 -0.02222 1.10784 D76 -3.06407 -0.00131 -0.04546 -0.03710 -0.08247 3.13664 D77 1.03205 -0.00201 -0.04760 -0.03899 -0.08650 0.94555 D78 -1.03954 -0.00208 -0.04848 -0.03609 -0.08449 -1.12402 D79 -0.23652 0.00105 0.00605 -0.00247 0.00351 -0.23301 D80 -2.42358 0.00035 0.00392 -0.00436 -0.00051 -2.42409 D81 1.78802 0.00028 0.00303 -0.00146 0.00150 1.78952 D82 0.94208 -0.00074 -0.00051 -0.00914 -0.00964 0.93244 D83 -1.20920 -0.00207 -0.00394 -0.00992 -0.01381 -1.22301 D84 3.01501 -0.00134 -0.00377 -0.00844 -0.01220 3.00281 D85 -3.09720 0.00069 0.00160 -0.00594 -0.00431 -3.10150 D86 1.03471 -0.00065 -0.00183 -0.00672 -0.00848 1.02623 D87 -1.02428 0.00008 -0.00166 -0.00524 -0.00686 -1.03114 D88 -1.17668 0.00059 0.00276 -0.01091 -0.00814 -1.18482 D89 2.95522 -0.00075 -0.00067 -0.01168 -0.01231 2.94291 D90 0.89624 -0.00002 -0.00049 -0.01021 -0.01070 0.88554 D91 1.18877 0.00067 0.00850 0.00683 0.01534 1.20411 D92 -0.87958 0.00073 0.00920 0.00689 0.01610 -0.86348 D93 -3.01699 0.00067 0.00883 0.00648 0.01532 -3.00167 D94 -0.93561 -0.00052 0.00830 0.00304 0.01133 -0.92428 D95 -3.00396 -0.00046 0.00900 0.00311 0.01209 -2.99187 D96 1.14182 -0.00051 0.00863 0.00270 0.01131 1.15313 D97 -2.95590 0.00014 0.00761 0.00951 0.01713 -2.93878 D98 1.25893 0.00019 0.00831 0.00958 0.01789 1.27682 D99 -0.87847 0.00014 0.00794 0.00917 0.01711 -0.86137 D100 -0.93315 -0.00058 -0.00477 -0.00553 -0.01030 -0.94345 D101 -3.09635 0.00028 -0.00132 -0.00248 -0.00381 -3.10016 D102 1.15961 -0.00033 -0.00482 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D156 2.03553 -0.00018 -0.00588 0.00358 -0.00230 2.03323 D157 -0.04255 0.00053 -0.00365 0.00402 0.00037 -0.04218 D158 -0.03324 -0.00047 -0.00093 0.00023 -0.00070 -0.03394 D159 2.08722 -0.00044 0.00153 -0.00113 0.00041 2.08763 D160 -2.11472 -0.00039 0.00196 0.00003 0.00200 -2.11272 D161 2.02185 -0.00005 0.00236 -0.00112 0.00123 2.02309 D162 -2.14087 -0.00002 0.00482 -0.00248 0.00234 -2.13853 D163 -0.05963 0.00003 0.00525 -0.00132 0.00393 -0.05570 D164 -2.18545 0.00001 0.00236 0.00151 0.00386 -2.18159 D165 -0.06499 0.00004 0.00482 0.00015 0.00497 -0.06002 D166 2.01625 0.00009 0.00525 0.00131 0.00656 2.02281 D167 0.87397 0.00012 0.00024 0.00511 0.00538 0.87935 D168 -1.24651 0.00024 0.00137 0.00508 0.00646 -1.24006 D169 2.97158 0.00007 -0.00020 0.00532 0.00514 2.97671 D170 -0.81945 0.00021 -0.01026 0.00862 -0.00166 -0.82111 D171 -2.88581 -0.00008 -0.00911 0.00712 -0.00201 -2.88782 D172 1.27373 0.00003 -0.00967 0.00773 -0.00195 1.27178 D173 1.28427 0.00040 -0.01025 0.00985 -0.00040 1.28387 D174 -0.78208 0.00011 -0.00910 0.00834 -0.00076 -0.78284 D175 -2.90574 0.00021 -0.00966 0.00896 -0.00069 -2.90643 D176 -2.86880 0.00020 -0.00896 0.00888 -0.00008 -2.86888 D177 1.34803 -0.00008 -0.00781 0.00738 -0.00044 1.34759 D178 -0.77562 0.00002 -0.00837 0.00799 -0.00037 -0.77600 D179 0.36911 -0.00009 0.01562 -0.01806 -0.00245 0.36665 D180 2.48051 -0.00011 0.01555 -0.01669 -0.00114 2.47936 D181 -1.74286 0.00034 0.01691 -0.01621 0.00068 -1.74218 Item Value Threshold Converged? Maximum Force 0.005834 0.000450 NO RMS Force 0.000963 0.000300 NO Maximum Displacement 0.156333 0.001800 NO RMS Displacement 0.018556 0.001200 NO Predicted change in Energy=-9.749005D-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 8 0 1.210887 1.202370 -2.032989 2 6 0 2.610812 1.713254 -0.169427 3 6 0 3.640347 0.680660 0.404444 4 6 0 -0.006858 1.287291 1.493170 5 6 0 3.924447 -0.432890 -1.943769 6 6 0 5.011588 -1.449446 0.034879 7 6 0 3.773529 -0.644509 -0.431849 8 6 0 1.273632 1.274969 -0.810194 9 6 0 -0.084563 1.203032 -0.043519 10 6 0 -1.395406 1.203860 2.148503 11 6 0 -2.148327 -0.062577 1.725628 12 6 0 -2.258855 -0.231220 0.191537 13 6 0 -0.854324 -0.106745 -0.487888 14 6 0 -0.051467 -1.434254 -0.215084 15 6 0 1.363693 -1.386216 -0.706227 16 6 0 2.457707 -1.250629 0.056243 17 6 0 2.491173 -1.164567 1.569618 18 6 0 3.264104 0.164120 1.820187 19 1 0 -1.000323 -0.034967 -1.568870 20 6 0 -0.752449 2.512299 -0.568193 21 16 0 -2.997515 -1.911883 -0.186428 22 6 0 -4.733017 -1.372440 -0.007164 23 6 0 -4.901339 -0.121759 -0.857072 24 16 0 -3.499560 1.018111 -0.513838 25 1 0 3.106131 2.260984 -0.975732 26 1 0 2.397541 2.436850 0.625560 27 1 0 4.599431 1.211299 0.433468 28 1 0 0.604118 0.476058 1.885799 29 1 0 0.479891 2.222606 1.790768 30 1 0 3.936069 -1.399290 -2.460076 31 1 0 4.881085 0.060111 -2.149521 32 1 0 3.133813 0.176337 -2.376084 33 1 0 5.056423 -2.402555 -0.502085 34 1 0 5.019232 -1.673138 1.103252 35 1 0 5.927122 -0.892585 -0.192129 36 1 0 -1.993171 2.088485 1.906680 37 1 0 -1.281393 1.201581 3.238194 38 1 0 -3.147147 -0.078344 2.170415 39 1 0 -1.615529 -0.934311 2.122099 40 1 0 -0.584722 -2.238849 -0.733198 41 1 0 -0.082706 -1.676676 0.847921 42 1 0 1.475030 -1.317149 -1.784809 43 1 0 3.034563 -2.019537 1.986827 44 1 0 1.504158 -1.181394 2.031486 45 1 0 2.666524 0.893624 2.371271 46 1 0 4.166969 -0.011891 2.411138 47 1 0 -0.068367 3.353670 -0.406853 48 1 0 -1.676237 2.754871 -0.045404 49 1 0 -0.959295 2.443305 -1.636265 50 1 0 -4.960861 -1.176466 1.043939 51 1 0 -5.367629 -2.190530 -0.359200 52 1 0 -5.825246 0.411362 -0.613626 53 1 0 -4.905930 -0.375472 -1.919736 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4983564 0.1484778 0.1418456 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.7083141870 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 = 2530.6268817077 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= 0.999886 0.015055 0.000207 -0.000683 Ang= 1.73 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= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 9.33D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 2.58D-15 for 2746 383. Iteration 1 A^-1*A deviation from unit magnitude is 9.55D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.84D-15 for 2940 2863. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88232600 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 8 -0.000968551 -0.000397430 -0.000963964 2 6 0.000070031 -0.000290863 -0.000769667 3 6 -0.000464500 -0.000007304 -0.000291779 4 6 -0.000124324 -0.000142669 -0.000072325 5 6 -0.000073757 -0.000054387 0.000209551 6 6 0.000069543 0.000060999 -0.000025539 7 6 0.000062800 -0.000263048 -0.000352906 8 6 0.001174340 0.000775302 0.000888964 9 6 0.000049741 -0.000036756 -0.000493217 10 6 -0.000079952 -0.000260092 -0.000252832 11 6 0.000079511 0.000526486 0.000108319 12 6 -0.000286707 -0.000519058 0.000794237 13 6 0.000395273 -0.000170722 -0.000187350 14 6 -0.000109261 0.000639809 -0.000277757 15 6 0.000246545 0.000866342 0.000366080 16 6 0.000543918 -0.000523638 0.000848418 17 6 -0.000029219 0.000075622 0.000360633 18 6 -0.000411969 0.000556208 0.000006114 19 1 -0.000207091 -0.000081169 0.000015171 20 6 0.000172068 0.000280345 0.000105036 21 16 -0.000094390 -0.000385949 -0.000088185 22 6 -0.000139004 0.000071830 -0.000091482 23 6 0.000049470 -0.000821369 0.000367582 24 16 -0.000115226 0.000714906 -0.000849896 25 1 -0.000011220 -0.000128690 -0.000092344 26 1 0.000064079 0.000107735 0.000028773 27 1 0.000024753 -0.000070486 -0.000073317 28 1 0.000159722 -0.000435476 -0.000285980 29 1 0.000110595 -0.000003145 0.000061921 30 1 0.000011883 -0.000025510 0.000046995 31 1 -0.000066081 -0.000005585 0.000089664 32 1 -0.000187103 -0.000371712 0.000044060 33 1 -0.000011217 0.000022021 -0.000006537 34 1 0.000153574 0.000084317 -0.000100769 35 1 0.000040881 -0.000078328 0.000000499 36 1 0.000007676 -0.000134761 -0.000116290 37 1 0.000047797 -0.000042534 0.000093267 38 1 0.000228700 -0.000018668 -0.000068880 39 1 0.000171703 0.000044514 0.000013535 40 1 -0.000137585 0.000178880 -0.000267325 41 1 -0.000122982 0.000212072 0.000221478 42 1 -0.000274035 0.000195891 0.000565444 43 1 -0.000075303 -0.000016076 0.000103468 44 1 0.000123519 0.000037391 0.000045908 45 1 -0.000006696 0.000118785 -0.000086700 46 1 -0.000130993 -0.000184640 -0.000046480 47 1 0.000005407 -0.000039799 -0.000073178 48 1 0.000007063 -0.000043077 0.000076213 49 1 -0.000025782 0.000174865 0.000158685 50 1 0.000058425 -0.000224460 0.000089083 51 1 0.000037479 -0.000049277 -0.000077708 52 1 0.000023710 0.000049838 0.000298058 53 1 -0.000037254 0.000032519 0.000005252 ------------------------------------------------------------------- Cartesian Forces: Max 0.001174340 RMS 0.000312116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001350902 RMS 0.000259293 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 3 4 5 6 7 DE= -9.43D-04 DEPred=-9.75D-04 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 2.38D-01 DXNew= 4.2426D-01 7.1516D-01 Trust test= 9.67D-01 RLast= 2.38D-01 DXMaxT set to 4.24D-01 ITU= 1 -1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00231 0.00291 0.00324 0.00368 Eigenvalues --- 0.00481 0.00561 0.00606 0.00814 0.00947 Eigenvalues --- 0.01281 0.01439 0.01461 0.01702 0.01867 Eigenvalues --- 0.02201 0.02465 0.02694 0.02987 0.03400 Eigenvalues --- 0.03592 0.03822 0.04004 0.04060 0.04082 Eigenvalues --- 0.04217 0.04285 0.04381 0.04619 0.04728 Eigenvalues --- 0.04774 0.04858 0.04984 0.05014 0.05146 Eigenvalues --- 0.05158 0.05212 0.05266 0.05368 0.05469 Eigenvalues --- 0.05543 0.05595 0.05642 0.05733 0.05817 Eigenvalues --- 0.05857 0.05913 0.06041 0.06296 0.06364 Eigenvalues --- 0.06621 0.07083 0.07207 0.07422 0.07696 Eigenvalues --- 0.07863 0.08067 0.08191 0.08231 0.08364 Eigenvalues --- 0.08412 0.08676 0.09434 0.09528 0.09653 Eigenvalues --- 0.09951 0.10119 0.10594 0.10696 0.10917 Eigenvalues --- 0.10975 0.11127 0.11572 0.12069 0.12387 Eigenvalues --- 0.12758 0.13663 0.14717 0.15645 0.15684 Eigenvalues --- 0.15934 0.15958 0.16000 0.16000 0.16000 Eigenvalues --- 0.16004 0.16015 0.16043 0.16599 0.16831 Eigenvalues --- 0.18323 0.19177 0.20126 0.20409 0.20867 Eigenvalues --- 0.21148 0.21534 0.21921 0.23815 0.24159 Eigenvalues --- 0.24623 0.25121 0.25212 0.25279 0.26149 Eigenvalues --- 0.26481 0.26536 0.26613 0.27233 0.27466 Eigenvalues --- 0.27492 0.28198 0.28395 0.28826 0.28865 Eigenvalues --- 0.29115 0.29195 0.30118 0.30493 0.32211 Eigenvalues --- 0.32684 0.33491 0.33592 0.33793 0.33827 Eigenvalues --- 0.33848 0.33856 0.33980 0.33994 0.34032 Eigenvalues --- 0.34037 0.34050 0.34057 0.34068 0.34079 Eigenvalues --- 0.34087 0.34139 0.34166 0.34208 0.34292 Eigenvalues --- 0.34311 0.34335 0.34358 0.34400 0.34486 Eigenvalues --- 0.34549 0.34842 0.34885 0.35037 0.36132 Eigenvalues --- 0.37937 0.54305 0.86004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.08737361D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.75536 0.11861 0.12603 Iteration 1 RMS(Cart)= 0.02518530 RMS(Int)= 0.00017694 Iteration 2 RMS(Cart)= 0.00036692 RMS(Int)= 0.00002630 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31785 -0.00053 0.00040 -0.00130 -0.00090 2.31695 R2 2.96122 0.00034 -0.00077 0.00235 0.00159 2.96281 R3 2.92189 -0.00013 -0.00045 0.00156 0.00112 2.92301 R4 2.06619 0.00005 0.00008 -0.00017 -0.00009 2.06609 R5 2.07102 -0.00009 0.00013 -0.00037 -0.00024 2.07078 R6 2.97186 0.00056 0.00019 0.00080 0.00099 2.97284 R7 2.93529 0.00051 -0.00047 0.00127 0.00081 2.93610 R8 2.07204 0.00000 0.00003 0.00001 0.00004 2.07208 R9 2.91199 -0.00029 0.00007 0.00010 0.00017 2.91216 R10 2.90581 -0.00005 -0.00007 0.00121 0.00115 2.90697 R11 2.05759 -0.00051 0.00006 -0.00100 -0.00094 2.05665 R12 2.07035 -0.00012 0.00008 -0.00045 -0.00037 2.06998 R13 2.89903 -0.00039 -0.00002 -0.00072 -0.00074 2.89829 R14 2.07064 0.00002 -0.00003 0.00014 0.00011 2.07075 R15 2.07056 -0.00006 0.00004 -0.00028 -0.00024 2.07032 R16 2.05551 0.00032 0.00011 0.00027 0.00037 2.05589 R17 2.92667 0.00002 0.00038 -0.00140 -0.00102 2.92565 R18 2.06902 0.00000 0.00007 -0.00020 -0.00013 2.06889 R19 2.06276 -0.00017 -0.00020 0.00049 0.00029 2.06305 R20 2.06994 -0.00004 0.00001 -0.00007 -0.00006 2.06988 R21 2.88887 0.00038 0.00017 0.00016 0.00034 2.88921 R22 2.95043 0.00005 0.00013 0.00087 0.00099 2.95142 R23 2.99121 0.00042 0.00050 -0.00189 -0.00140 2.98981 R24 2.94915 -0.00047 0.00040 -0.00263 -0.00223 2.94692 R25 2.89663 -0.00002 -0.00023 0.00113 0.00091 2.89754 R26 2.06868 0.00016 -0.00010 0.00045 0.00035 2.06903 R27 2.07046 -0.00001 0.00003 -0.00010 -0.00008 2.07039 R28 2.92395 -0.00048 0.00024 -0.00267 -0.00243 2.92151 R29 2.06640 -0.00011 0.00012 -0.00058 -0.00047 2.06593 R30 2.07094 0.00006 -0.00001 0.00025 0.00024 2.07118 R31 2.95778 0.00094 0.00017 -0.00125 -0.00110 2.95668 R32 3.54197 0.00001 0.00018 -0.00345 -0.00328 3.53868 R33 3.58437 0.00010 -0.00038 0.00091 0.00050 3.58488 R34 2.97671 0.00135 0.00044 0.00108 0.00151 2.97822 R35 2.06577 -0.00016 0.00013 -0.00056 -0.00043 2.06534 R36 2.83220 -0.00007 -0.00040 0.00059 0.00020 2.83239 R37 2.07024 -0.00031 0.00003 -0.00045 -0.00042 2.06982 R38 2.06121 0.00026 -0.00003 0.00026 0.00023 2.06144 R39 2.53295 -0.00051 -0.00015 0.00026 0.00010 2.53305 R40 2.05321 -0.00051 0.00015 -0.00108 -0.00093 2.05228 R41 2.86518 0.00025 0.00004 0.00042 0.00045 2.86563 R42 2.94313 0.00065 -0.00106 0.00337 0.00230 2.94544 R43 2.07036 0.00006 -0.00010 0.00036 0.00026 2.07062 R44 2.05954 -0.00006 0.00000 0.00000 0.00000 2.05954 R45 2.06402 -0.00007 0.00014 -0.00077 -0.00063 2.06339 R46 2.06609 -0.00011 -0.00001 0.00000 -0.00001 2.06608 R47 2.07173 0.00005 0.00002 0.00003 0.00005 2.07178 R48 2.05757 0.00007 0.00006 -0.00010 -0.00004 2.05753 R49 2.06000 -0.00014 0.00018 -0.00057 -0.00039 2.05961 R50 3.45107 0.00027 -0.00042 0.00223 0.00183 3.45290 R51 2.87517 -0.00008 -0.00029 0.00135 0.00108 2.87625 R52 2.06589 -0.00002 0.00002 -0.00023 -0.00022 2.06567 R53 2.06658 -0.00001 -0.00001 -0.00012 -0.00012 2.06646 R54 3.47530 0.00072 -0.00060 0.00503 0.00443 3.47973 R55 2.06758 -0.00006 -0.00004 -0.00005 -0.00009 2.06749 R56 2.06460 -0.00004 0.00007 -0.00046 -0.00039 2.06421 A1 2.13314 0.00007 -0.00150 0.00492 0.00333 2.13646 A2 1.87815 0.00010 -0.00004 -0.00040 -0.00040 1.87775 A3 1.87264 -0.00012 0.00055 -0.00065 -0.00008 1.87256 A4 1.80099 -0.00035 0.00054 -0.00338 -0.00281 1.79818 A5 1.89597 0.00029 0.00045 -0.00030 0.00017 1.89615 A6 1.86747 -0.00001 0.00013 -0.00089 -0.00077 1.86670 A7 2.00001 -0.00033 -0.00117 0.00191 0.00070 2.00072 A8 1.97554 0.00072 -0.00126 0.00668 0.00542 1.98096 A9 1.83949 -0.00037 -0.00007 -0.00133 -0.00138 1.83811 A10 1.79772 -0.00026 0.00217 -0.00478 -0.00259 1.79513 A11 1.92602 0.00032 0.00033 -0.00120 -0.00086 1.92516 A12 1.92696 -0.00004 0.00002 -0.00141 -0.00139 1.92557 A13 1.95681 0.00006 0.00024 0.00061 0.00084 1.95765 A14 1.92533 -0.00016 0.00026 -0.00324 -0.00297 1.92236 A15 1.91768 0.00002 -0.00015 0.00165 0.00150 1.91918 A16 1.88873 0.00014 0.00008 -0.00131 -0.00123 1.88750 A17 1.90895 -0.00010 -0.00026 0.00136 0.00110 1.91005 A18 1.86378 0.00004 -0.00019 0.00092 0.00073 1.86451 A19 1.92172 0.00009 0.00013 -0.00031 -0.00018 1.92154 A20 1.91031 -0.00004 0.00057 -0.00132 -0.00076 1.90955 A21 1.97954 -0.00041 -0.00048 0.00018 -0.00030 1.97924 A22 1.87454 0.00005 0.00019 0.00001 0.00020 1.87473 A23 1.89064 0.00013 -0.00021 0.00053 0.00032 1.89095 A24 1.88386 0.00020 -0.00018 0.00096 0.00078 1.88464 A25 1.91493 0.00000 0.00013 0.00003 0.00016 1.91509 A26 1.99004 0.00022 0.00067 -0.00140 -0.00073 1.98931 A27 1.91929 -0.00015 -0.00017 -0.00022 -0.00039 1.91890 A28 1.87689 -0.00007 -0.00028 0.00095 0.00067 1.87755 A29 1.88251 0.00002 -0.00020 0.00036 0.00015 1.88266 A30 1.87671 -0.00002 -0.00019 0.00040 0.00020 1.87692 A31 2.00004 -0.00021 -0.00188 0.00366 0.00178 2.00182 A32 1.92346 -0.00005 0.00165 -0.00470 -0.00304 1.92042 A33 1.66234 0.00034 0.00094 0.00067 0.00163 1.66397 A34 1.86508 0.00020 -0.00020 0.00119 0.00099 1.86608 A35 2.04208 -0.00023 -0.00118 -0.00108 -0.00227 2.03981 A36 1.96685 -0.00007 0.00090 -0.00015 0.00076 1.96761 A37 2.06481 -0.00064 -0.00071 -0.00214 -0.00279 2.06202 A38 2.02898 -0.00027 0.00089 -0.00541 -0.00446 2.02452 A39 2.16745 0.00081 -0.00213 0.00446 0.00239 2.16984 A40 2.03008 0.00025 -0.00098 0.00476 0.00378 2.03386 A41 1.92807 -0.00013 -0.00048 -0.00133 -0.00183 1.92625 A42 1.88701 -0.00002 -0.00012 0.00032 0.00018 1.88720 A43 1.90002 0.00015 0.00114 0.00085 0.00197 1.90200 A44 1.74015 -0.00032 0.00045 -0.00212 -0.00164 1.73851 A45 1.97327 0.00006 0.00005 -0.00266 -0.00259 1.97068 A46 1.95068 0.00021 0.00027 -0.00075 -0.00051 1.95017 A47 1.93382 -0.00011 -0.00024 0.00044 0.00021 1.93403 A48 1.90711 0.00004 0.00011 0.00024 0.00036 1.90747 A49 1.91611 -0.00007 -0.00025 0.00015 -0.00008 1.91603 A50 1.90051 -0.00014 0.00016 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-0.00340 0.00511 0.00172 2.74100 D155 -2.18420 0.00009 -0.00073 -0.00208 -0.00277 -2.18697 D156 2.03323 0.00008 -0.00094 0.00018 -0.00075 2.03248 D157 -0.04218 0.00021 -0.00102 0.00174 0.00073 -0.04145 D158 -0.03394 0.00008 -0.00007 0.00290 0.00283 -0.03111 D159 2.08763 0.00001 0.00029 0.00068 0.00097 2.08860 D160 -2.11272 -0.00005 0.00001 0.00033 0.00034 -2.11239 D161 2.02309 0.00010 0.00030 0.00017 0.00048 2.02356 D162 -2.13853 0.00003 0.00066 -0.00205 -0.00139 -2.13991 D163 -0.05570 -0.00003 0.00038 -0.00240 -0.00202 -0.05772 D164 -2.18159 0.00009 -0.00034 0.00083 0.00049 -2.18110 D165 -0.06002 0.00002 0.00002 -0.00140 -0.00138 -0.06140 D166 2.02281 -0.00004 -0.00026 -0.00174 -0.00201 2.02080 D167 0.87935 0.00005 -0.00125 0.00533 0.00400 0.88335 D168 -1.24006 0.00000 -0.00123 0.00361 0.00235 -1.23770 D169 2.97671 -0.00006 -0.00131 0.00508 0.00374 2.98045 D170 -0.82111 0.00015 -0.00222 0.02200 0.01981 -0.80130 D171 -2.88782 -0.00005 -0.00183 0.01815 0.01635 -2.87147 D172 1.27178 -0.00001 -0.00199 0.01942 0.01743 1.28921 D173 1.28387 0.00026 -0.00252 0.02458 0.02205 1.30592 D174 -0.78284 0.00006 -0.00214 0.02073 0.01860 -0.76424 D175 -2.90643 0.00010 -0.00230 0.02200 0.01968 -2.88675 D176 -2.86888 0.00014 -0.00227 0.02158 0.01932 -2.84957 D177 1.34759 -0.00006 -0.00189 0.01773 0.01586 1.36345 D178 -0.77600 -0.00003 -0.00205 0.01900 0.01694 -0.75905 D179 0.36665 -0.00004 0.00459 -0.03804 -0.03344 0.33322 D180 2.47936 -0.00019 0.00425 -0.03676 -0.03251 2.44685 D181 -1.74218 0.00005 0.00415 -0.03625 -0.03207 -1.77425 Item Value Threshold Converged? Maximum Force 0.001351 0.000450 NO RMS Force 0.000259 0.000300 YES Maximum Displacement 0.107463 0.001800 NO RMS Displacement 0.025131 0.001200 NO Predicted change in Energy=-1.726991D-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 8 0 1.199001 1.262174 -2.010066 2 6 0 2.603078 1.718835 -0.137893 3 6 0 3.647759 0.684012 0.406110 4 6 0 -0.024420 1.261722 1.515104 5 6 0 3.900354 -0.398379 -1.961974 6 6 0 5.030345 -1.426185 -0.013166 7 6 0 3.777390 -0.628970 -0.450695 8 6 0 1.267181 1.285531 -0.786107 9 6 0 -0.092131 1.190812 -0.022823 10 6 0 -1.415932 1.158242 2.162678 11 6 0 -2.155823 -0.109385 1.719135 12 6 0 -2.259954 -0.249636 0.183037 13 6 0 -0.848989 -0.120918 -0.480742 14 6 0 -0.039236 -1.443834 -0.201485 15 6 0 1.372656 -1.389194 -0.701577 16 6 0 2.474840 -1.254249 0.049248 17 6 0 2.534502 -1.190102 1.563144 18 6 0 3.303272 0.141120 1.820546 19 1 0 -0.984315 -0.045239 -1.562618 20 6 0 -0.772137 2.495706 -0.539252 21 16 0 -3.016672 -1.910275 -0.236789 22 6 0 -4.743782 -1.355333 -0.018208 23 6 0 -4.914448 -0.079633 -0.830663 24 16 0 -3.479670 1.028504 -0.507899 25 1 0 3.088441 2.291459 -0.932811 26 1 0 2.386434 2.420928 0.675080 27 1 0 4.603606 1.220900 0.426573 28 1 0 0.590172 0.450652 1.900985 29 1 0 0.453509 2.197150 1.825632 30 1 0 3.907875 -1.358552 -2.489963 31 1 0 4.850821 0.101924 -2.177774 32 1 0 3.098759 0.211885 -2.372596 33 1 0 5.074915 -2.373741 -0.559754 34 1 0 5.058082 -1.659031 1.053074 35 1 0 5.936317 -0.858247 -0.250689 36 1 0 -2.020275 2.040867 1.929201 37 1 0 -1.307538 1.142195 3.252786 38 1 0 -3.156342 -0.140193 2.158679 39 1 0 -1.617476 -0.984327 2.101130 40 1 0 -0.570970 -2.252670 -0.714056 41 1 0 -0.065068 -1.682085 0.862734 42 1 0 1.473973 -1.313849 -1.780233 43 1 0 3.093087 -2.046883 1.956232 44 1 0 1.556434 -1.224083 2.042757 45 1 0 2.711189 0.857597 2.393556 46 1 0 4.217899 -0.036319 2.392673 47 1 0 -0.098774 3.343553 -0.366921 48 1 0 -1.702088 2.722580 -0.020401 49 1 0 -0.971559 2.431402 -1.608817 50 1 0 -4.955139 -1.186526 1.040903 51 1 0 -5.392384 -2.156523 -0.383175 52 1 0 -5.821201 0.461731 -0.544810 53 1 0 -4.956088 -0.306580 -1.898350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4993729 0.1479725 0.1414174 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.2544634562 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.1732110482 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= 0.999966 -0.008186 -0.000743 -0.000586 Ang= -0.94 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= 25948443. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 2941. Iteration 1 A*A^-1 deviation from orthogonality is 2.41D-15 for 1150 157. Iteration 1 A^-1*A deviation from unit magnitude is 5.44D-15 for 2941. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 2927 2847. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88222139 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 8 0.000858257 0.001049192 0.000591403 2 6 0.000137402 0.000404865 0.000228834 3 6 0.000083653 0.000200915 -0.000278383 4 6 0.000238321 0.000278662 0.000083357 5 6 -0.000047648 -0.000025258 0.000069035 6 6 0.000183395 0.000302853 0.000163267 7 6 0.000174734 -0.000062202 -0.000294305 8 6 -0.000759916 -0.000206941 -0.000595313 9 6 -0.000168750 -0.000181292 -0.000208230 10 6 -0.000120698 0.000199967 -0.000117770 11 6 -0.000043714 -0.000164425 0.000043322 12 6 -0.000250858 -0.000322246 0.000279962 13 6 0.000148329 0.000150065 0.000023626 14 6 0.000286490 -0.000057780 0.000056283 15 6 -0.000179328 0.000145450 -0.000187421 16 6 -0.000175738 -0.000251524 0.000285217 17 6 -0.000056238 -0.000550553 -0.000122967 18 6 -0.000209276 -0.000802050 0.000120844 19 1 0.000154963 0.000079342 -0.000042143 20 6 -0.000327940 0.000193159 -0.000598499 21 16 -0.000436834 0.000098519 -0.000388474 22 6 0.000179646 0.000053850 0.000042291 23 6 -0.000065879 -0.000195173 0.000133119 24 16 0.000686620 -0.000665276 0.000841704 25 1 0.000013435 0.000050256 0.000029325 26 1 -0.000034333 -0.000117155 0.000175600 27 1 0.000080775 -0.000004120 0.000017630 28 1 -0.000055956 0.000920628 0.000082510 29 1 0.000098284 0.000017479 -0.000051057 30 1 -0.000017160 0.000026424 0.000018699 31 1 0.000057613 -0.000058157 -0.000039918 32 1 -0.000099513 -0.000106401 -0.000082575 33 1 0.000026910 0.000092264 0.000025948 34 1 0.000355123 0.000120519 -0.000168885 35 1 0.000021316 -0.000046264 0.000031199 36 1 0.000052931 0.000053635 0.000065670 37 1 0.000009960 0.000054819 0.000019543 38 1 -0.000171843 -0.000005304 -0.000026369 39 1 -0.000080996 -0.000183425 -0.000025222 40 1 0.000012390 0.000127610 0.000182320 41 1 -0.000050872 0.000181907 -0.000009006 42 1 0.000018834 -0.000080678 -0.000143635 43 1 0.000020974 -0.000135387 0.000130881 44 1 -0.000129026 -0.000342194 -0.000117604 45 1 -0.000262034 -0.000476126 0.000051963 46 1 0.000042870 -0.000173777 -0.000076522 47 1 0.000079352 -0.000051311 -0.000088441 48 1 -0.000195385 0.000432230 -0.000419083 49 1 -0.000212940 0.000025502 -0.000046464 50 1 0.000053954 -0.000018463 0.000166744 51 1 -0.000040124 -0.000064723 0.000001421 52 1 0.000086549 0.000092097 0.000297785 53 1 0.000029920 -0.000004005 -0.000131217 ------------------------------------------------------------------- Cartesian Forces: Max 0.001049192 RMS 0.000261930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238955 RMS 0.000403534 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 3 4 5 6 7 8 DE= 1.05D-04 DEPred=-1.73D-04 R=-6.06D-01 Trust test=-6.06D-01 RLast= 1.82D-01 DXMaxT set to 2.12D-01 ITU= -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00209 0.00231 0.00244 0.00298 0.00364 Eigenvalues --- 0.00490 0.00588 0.00676 0.00832 0.00931 Eigenvalues --- 0.01289 0.01443 0.01698 0.01856 0.02010 Eigenvalues --- 0.02240 0.02520 0.02715 0.02983 0.03541 Eigenvalues --- 0.03684 0.03895 0.04061 0.04075 0.04113 Eigenvalues --- 0.04183 0.04287 0.04375 0.04613 0.04743 Eigenvalues --- 0.04775 0.04876 0.05009 0.05030 0.05151 Eigenvalues --- 0.05203 0.05245 0.05330 0.05398 0.05521 Eigenvalues --- 0.05594 0.05644 0.05650 0.05731 0.05809 Eigenvalues --- 0.05901 0.06020 0.06281 0.06343 0.06571 Eigenvalues --- 0.06653 0.07091 0.07280 0.07456 0.07553 Eigenvalues --- 0.07831 0.08085 0.08207 0.08228 0.08357 Eigenvalues --- 0.08420 0.08776 0.09443 0.09488 0.09654 Eigenvalues --- 0.09941 0.10118 0.10603 0.10733 0.10966 Eigenvalues --- 0.11067 0.11137 0.11651 0.12128 0.12418 Eigenvalues --- 0.12740 0.14190 0.14676 0.15657 0.15756 Eigenvalues --- 0.15884 0.15958 0.16000 0.16000 0.16001 Eigenvalues --- 0.16011 0.16027 0.16059 0.16595 0.16825 Eigenvalues --- 0.18333 0.19597 0.20175 0.20312 0.20906 Eigenvalues --- 0.21275 0.21480 0.22350 0.23931 0.24279 Eigenvalues --- 0.24571 0.25108 0.25214 0.25359 0.26306 Eigenvalues --- 0.26470 0.26518 0.26739 0.27451 0.27483 Eigenvalues --- 0.27602 0.28403 0.28787 0.28865 0.28959 Eigenvalues --- 0.29184 0.30125 0.30468 0.30854 0.32243 Eigenvalues --- 0.33467 0.33493 0.33600 0.33811 0.33828 Eigenvalues --- 0.33846 0.33863 0.33983 0.34009 0.34030 Eigenvalues --- 0.34039 0.34049 0.34065 0.34074 0.34079 Eigenvalues --- 0.34094 0.34143 0.34169 0.34208 0.34296 Eigenvalues --- 0.34317 0.34343 0.34358 0.34447 0.34516 Eigenvalues --- 0.34666 0.34905 0.34957 0.35073 0.36516 Eigenvalues --- 0.39964 0.54796 0.86041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.21665504D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.40555 0.49703 0.04092 0.05650 Iteration 1 RMS(Cart)= 0.01589882 RMS(Int)= 0.00006741 Iteration 2 RMS(Cart)= 0.00011467 RMS(Int)= 0.00001851 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001851 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31695 0.00037 0.00069 -0.00067 0.00001 2.31697 R2 2.96281 -0.00129 -0.00124 -0.00058 -0.00182 2.96099 R3 2.92301 -0.00079 -0.00083 -0.00004 -0.00087 2.92214 R4 2.06609 -0.00002 0.00008 -0.00009 -0.00001 2.06608 R5 2.07078 0.00004 0.00019 -0.00017 0.00003 2.07080 R6 2.97284 0.00001 -0.00051 0.00101 0.00049 2.97334 R7 2.93610 0.00033 -0.00065 0.00100 0.00036 2.93646 R8 2.07208 -0.00003 -0.00002 0.00001 -0.00001 2.07208 R9 2.91216 -0.00009 -0.00007 -0.00069 -0.00076 2.91141 R10 2.90697 0.00057 -0.00070 0.00077 0.00006 2.90702 R11 2.05665 0.00082 0.00057 -0.00017 0.00041 2.05705 R12 2.06998 -0.00002 0.00025 -0.00039 -0.00013 2.06984 R13 2.89829 -0.00002 0.00043 -0.00063 -0.00021 2.89808 R14 2.07075 -0.00001 -0.00008 0.00010 0.00003 2.07077 R15 2.07032 0.00001 0.00016 -0.00021 -0.00005 2.07027 R16 2.05589 0.00013 -0.00017 0.00031 0.00014 2.05603 R17 2.92565 0.00042 0.00076 -0.00054 0.00023 2.92587 R18 2.06889 0.00006 0.00010 -0.00004 0.00006 2.06895 R19 2.06305 -0.00036 -0.00026 -0.00006 -0.00032 2.06274 R20 2.06988 -0.00005 0.00004 -0.00010 -0.00007 2.06982 R21 2.88921 0.00031 -0.00013 0.00101 0.00087 2.89009 R22 2.95142 -0.00001 -0.00051 0.00050 -0.00001 2.95141 R23 2.98981 0.00096 0.00105 0.00142 0.00248 2.99228 R24 2.94692 0.00035 0.00149 -0.00175 -0.00026 2.94666 R25 2.89754 0.00062 -0.00063 0.00107 0.00043 2.89798 R26 2.06903 -0.00010 -0.00025 0.00021 -0.00004 2.06899 R27 2.07039 0.00002 0.00006 -0.00005 0.00000 2.07039 R28 2.92151 0.00047 0.00153 -0.00103 0.00049 2.92200 R29 2.06593 0.00005 0.00032 -0.00039 -0.00006 2.06587 R30 2.07118 -0.00015 -0.00015 0.00008 -0.00007 2.07111 R31 2.95668 0.00094 0.00075 0.00168 0.00244 2.95912 R32 3.53868 -0.00018 0.00207 -0.00358 -0.00150 3.53718 R33 3.58488 0.00047 -0.00043 0.00135 0.00094 3.58582 R34 2.97822 -0.00063 -0.00070 0.00176 0.00106 2.97928 R35 2.06534 0.00013 0.00030 -0.00026 0.00004 2.06538 R36 2.83239 -0.00066 -0.00028 -0.00033 -0.00061 2.83179 R37 2.06982 0.00009 0.00025 -0.00031 -0.00006 2.06976 R38 2.06144 0.00006 -0.00014 0.00025 0.00011 2.06155 R39 2.53305 -0.00092 -0.00013 -0.00028 -0.00041 2.53264 R40 2.05228 0.00010 0.00060 -0.00083 -0.00022 2.05206 R41 2.86563 -0.00009 -0.00024 0.00023 -0.00002 2.86561 R42 2.94544 0.00008 -0.00177 0.00186 0.00010 2.94553 R43 2.07062 -0.00002 -0.00019 0.00022 0.00003 2.07065 R44 2.05954 0.00024 0.00000 0.00026 0.00026 2.05980 R45 2.06339 0.00049 0.00043 -0.00011 0.00032 2.06371 R46 2.06608 -0.00018 -0.00001 -0.00018 -0.00018 2.06590 R47 2.07178 0.00003 -0.00002 0.00011 0.00008 2.07186 R48 2.05753 -0.00036 0.00005 -0.00045 -0.00040 2.05713 R49 2.05961 -0.00021 0.00029 -0.00053 -0.00024 2.05936 R50 3.45290 -0.00023 -0.00124 0.00139 0.00013 3.45303 R51 2.87625 -0.00022 -0.00076 0.00067 -0.00011 2.87614 R52 2.06567 -0.00001 0.00014 -0.00024 -0.00010 2.06557 R53 2.06646 0.00000 0.00007 -0.00013 -0.00006 2.06640 R54 3.47973 0.00033 -0.00287 0.00477 0.00189 3.48162 R55 2.06749 -0.00012 0.00004 -0.00023 -0.00019 2.06730 R56 2.06421 0.00005 0.00026 -0.00034 -0.00008 2.06414 A1 2.13646 -0.00023 -0.00258 -0.00088 -0.00344 2.13302 A2 1.87775 0.00018 0.00019 0.00166 0.00185 1.87960 A3 1.87256 -0.00004 0.00029 -0.00021 0.00007 1.87263 A4 1.79818 0.00023 0.00185 0.00005 0.00190 1.80008 A5 1.89615 -0.00012 0.00011 -0.00078 -0.00069 1.89545 A6 1.86670 0.00003 0.00054 0.00041 0.00094 1.86764 A7 2.00072 0.00007 -0.00098 -0.00277 -0.00374 1.99697 A8 1.98096 -0.00101 -0.00366 0.00195 -0.00172 1.97924 A9 1.83811 0.00015 0.00077 0.00032 0.00108 1.83919 A10 1.79513 0.00057 0.00243 -0.00032 0.00212 1.79725 A11 1.92516 -0.00015 0.00065 0.00008 0.00073 1.92588 A12 1.92557 0.00038 0.00086 0.00081 0.00168 1.92724 A13 1.95765 0.00031 -0.00038 -0.00071 -0.00109 1.95656 A14 1.92236 -0.00004 0.00187 -0.00188 0.00000 1.92235 A15 1.91918 -0.00030 -0.00098 0.00057 -0.00041 1.91877 A16 1.88750 -0.00023 0.00076 0.00086 0.00162 1.88912 A17 1.91005 0.00028 -0.00076 0.00086 0.00010 1.91015 A18 1.86451 -0.00004 -0.00051 0.00037 -0.00015 1.86437 A19 1.92154 0.00002 0.00017 -0.00019 -0.00002 1.92152 A20 1.90955 0.00013 0.00067 -0.00048 0.00019 1.90973 A21 1.97924 -0.00015 -0.00005 -0.00033 -0.00037 1.97886 A22 1.87473 -0.00003 -0.00004 0.00014 0.00010 1.87484 A23 1.89095 0.00008 -0.00025 0.00047 0.00022 1.89117 A24 1.88464 -0.00005 -0.00052 0.00044 -0.00009 1.88456 A25 1.91509 0.00004 -0.00005 0.00032 0.00027 1.91536 A26 1.98931 0.00034 0.00071 0.00006 0.00077 1.99008 A27 1.91890 -0.00013 0.00016 -0.00078 -0.00062 1.91828 A28 1.87755 -0.00015 -0.00051 0.00045 -0.00006 1.87750 A29 1.88266 -0.00003 -0.00017 -0.00014 -0.00031 1.88234 A30 1.87692 -0.00009 -0.00019 0.00009 -0.00010 1.87682 A31 2.00182 0.00002 -0.00186 0.00068 -0.00118 2.00064 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-2.96686 -0.00012 0.00885 -0.00252 0.00633 -2.96053 D121 -3.02542 0.00065 0.01407 0.00019 0.01429 -3.01113 D122 -0.82189 0.00022 0.01560 -0.00470 0.01094 -0.81096 D123 1.20628 0.00003 0.01267 -0.00292 0.00977 1.21605 D124 1.23328 0.00091 0.01309 0.00409 0.01716 1.25044 D125 -2.84639 0.00048 0.01462 -0.00079 0.01381 -2.83257 D126 -0.81821 0.00029 0.01169 0.00098 0.01265 -0.80556 D127 1.45237 0.00024 0.01442 -0.01945 -0.00504 1.44733 D128 -2.70620 -0.00066 0.01408 -0.02130 -0.00724 -2.71344 D129 -0.60753 0.00008 0.01568 -0.02206 -0.00638 -0.61392 D130 -1.81754 -0.00039 -0.01916 0.03141 0.01225 -1.80529 D131 2.31140 -0.00017 -0.02372 0.03108 0.00733 2.31872 D132 0.23249 -0.00013 -0.02218 0.03278 0.01059 0.24308 D133 -0.87289 0.00046 0.01111 -0.00184 0.00927 -0.86363 D134 -2.96906 0.00022 0.00947 -0.00292 0.00655 -2.96251 D135 1.30379 0.00013 0.00957 -0.00268 0.00689 1.31068 D136 -3.06249 0.00016 0.00951 -0.00116 0.00833 -3.05416 D137 1.12453 -0.00008 0.00788 -0.00225 0.00561 1.13014 D138 -0.88580 -0.00017 0.00797 -0.00200 0.00595 -0.87985 D139 1.18115 0.00030 0.01104 -0.00199 0.00904 1.19019 D140 -0.91502 0.00006 0.00940 -0.00308 0.00633 -0.90869 D141 -2.92535 -0.00003 0.00950 -0.00283 0.00667 -2.91868 D142 1.84977 -0.00003 -0.00804 0.00174 -0.00629 1.84348 D143 -1.13386 -0.00021 -0.00698 -0.00134 -0.00833 -1.14219 D144 -2.36174 0.00024 -0.00549 0.00267 -0.00281 -2.36455 D145 0.93782 0.00005 -0.00444 -0.00041 -0.00485 0.93297 D146 -0.32011 0.00011 -0.00641 0.00210 -0.00430 -0.32441 D147 2.97945 -0.00008 -0.00535 -0.00098 -0.00634 2.97311 D148 -2.67118 -0.00048 -0.00439 0.00108 -0.00333 -2.67451 D149 0.05089 -0.00051 -0.00626 0.00010 -0.00617 0.04472 D150 0.30785 -0.00030 -0.00549 0.00425 -0.00125 0.30661 D151 3.02993 -0.00033 -0.00736 0.00328 -0.00409 3.02584 D152 0.59547 -0.00014 -0.00021 -0.00180 -0.00201 0.59346 D153 -1.46826 -0.00015 -0.00153 -0.00130 -0.00283 -1.47109 D154 2.74100 -0.00017 -0.00241 -0.00017 -0.00258 2.73842 D155 -2.18697 -0.00027 0.00132 -0.00048 0.00084 -2.18613 D156 2.03248 -0.00027 0.00000 0.00002 0.00002 2.03250 D157 -0.04145 -0.00030 -0.00089 0.00116 0.00027 -0.04118 D158 -0.03111 -0.00013 -0.00172 0.00046 -0.00126 -0.03237 D159 2.08860 -0.00005 -0.00044 -0.00183 -0.00227 2.08633 D160 -2.11239 -0.00002 -0.00017 -0.00241 -0.00258 -2.11497 D161 2.02356 -0.00008 -0.00013 -0.00071 -0.00085 2.02272 D162 -2.13991 -0.00001 0.00115 -0.00301 -0.00186 -2.14177 D163 -0.05772 0.00002 0.00142 -0.00359 -0.00217 -0.05989 D164 -2.18110 -0.00003 -0.00040 -0.00038 -0.00077 -2.18187 D165 -0.06140 0.00005 0.00089 -0.00267 -0.00178 -0.06318 D166 2.02080 0.00008 0.00116 -0.00325 -0.00210 2.01871 D167 0.88335 0.00000 -0.00288 0.00207 -0.00075 0.88260 D168 -1.23770 -0.00005 -0.00187 -0.00003 -0.00188 -1.23958 D169 2.98045 -0.00003 -0.00274 0.00164 -0.00108 2.97937 D170 -0.80130 0.00030 -0.01279 0.02238 0.00958 -0.79172 D171 -2.87147 0.00004 -0.01056 0.01812 0.00753 -2.86394 D172 1.28921 0.00010 -0.01128 0.01943 0.00814 1.29735 D173 1.30592 0.00020 -0.01424 0.02464 0.01040 1.31633 D174 -0.76424 -0.00006 -0.01202 0.02038 0.00835 -0.75589 D175 -2.88675 0.00000 -0.01274 0.02169 0.00896 -2.87779 D176 -2.84957 0.00020 -0.01250 0.02175 0.00924 -2.84032 D177 1.36345 -0.00007 -0.01028 0.01748 0.00719 1.37064 D178 -0.75905 -0.00001 -0.01099 0.01879 0.00780 -0.75125 D179 0.33322 -0.00001 0.02190 -0.03413 -0.01225 0.32097 D180 2.44685 -0.00012 0.02122 -0.03348 -0.01227 2.43459 D181 -1.77425 -0.00003 0.02093 -0.03285 -0.01195 -1.78620 Item Value Threshold Converged? Maximum Force 0.002239 0.000450 NO RMS Force 0.000404 0.000300 NO Maximum Displacement 0.078128 0.001800 NO RMS Displacement 0.015895 0.001200 NO Predicted change in Energy=-1.684768D-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 8 0 1.213900 1.242863 -2.016908 2 6 0 2.613146 1.715637 -0.144912 3 6 0 3.646293 0.678278 0.413324 4 6 0 -0.010921 1.260757 1.507182 5 6 0 3.904073 -0.408039 -1.951455 6 6 0 5.020962 -1.440489 0.001571 7 6 0 3.773494 -0.637072 -0.440688 8 6 0 1.277870 1.282042 -0.793118 9 6 0 -0.082405 1.196589 -0.030469 10 6 0 -1.402766 1.167852 2.155718 11 6 0 -2.153038 -0.094563 1.713954 12 6 0 -2.260907 -0.238901 0.178231 13 6 0 -0.851080 -0.109006 -0.490762 14 6 0 -0.047095 -1.437118 -0.216364 15 6 0 1.367622 -1.386685 -0.707875 16 6 0 2.464117 -1.255346 0.051483 17 6 0 2.508439 -1.184844 1.565612 18 6 0 3.281799 0.143208 1.825933 19 1 0 -0.989031 -0.029762 -1.572075 20 6 0 -0.746236 2.512049 -0.540689 21 16 0 -3.008349 -1.905043 -0.232769 22 6 0 -4.738483 -1.364590 -0.001578 23 6 0 -4.927771 -0.091008 -0.813122 24 16 0 -3.492906 1.025990 -0.516649 25 1 0 3.105361 2.278504 -0.942572 26 1 0 2.396100 2.425365 0.661317 27 1 0 4.605340 1.209098 0.440960 28 1 0 0.597928 0.442976 1.888588 29 1 0 0.475718 2.190844 1.819967 30 1 0 3.907027 -1.368505 -2.478987 31 1 0 4.858680 0.085746 -2.163845 32 1 0 3.108162 0.207671 -2.365190 33 1 0 5.063262 -2.388290 -0.544840 34 1 0 5.044528 -1.673394 1.067727 35 1 0 5.930210 -0.876727 -0.233207 36 1 0 -2.000646 2.054931 1.922578 37 1 0 -1.293525 1.150976 3.245729 38 1 0 -3.152953 -0.117197 2.155279 39 1 0 -1.620908 -0.972924 2.096703 40 1 0 -0.579410 -2.242147 -0.734232 41 1 0 -0.077971 -1.680041 0.846724 42 1 0 1.476765 -1.313296 -1.785783 43 1 0 3.057482 -2.043409 1.968180 44 1 0 1.524935 -1.210815 2.034805 45 1 0 2.686018 0.865566 2.387943 46 1 0 4.188003 -0.035963 2.410602 47 1 0 -0.055613 3.348118 -0.379183 48 1 0 -1.664499 2.757320 -0.009976 49 1 0 -0.960587 2.449019 -1.607309 50 1 0 -4.943470 -1.197867 1.059059 51 1 0 -5.383040 -2.171344 -0.361326 52 1 0 -5.833433 0.444675 -0.513817 53 1 0 -4.984247 -0.319687 -1.879715 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994572 0.1481366 0.1415303 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.7878038684 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.7063905762 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= 0.999998 0.001620 0.000287 0.000763 Ang= 0.21 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26019075. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.31D-15 for 1523 1162. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2942. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2939 2790. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88237485 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 8 0.000393999 0.000041895 -0.000044182 2 6 -0.000286982 -0.000081265 0.000037091 3 6 0.000418978 0.000061558 0.000066730 4 6 0.000073193 -0.000058751 0.000207067 5 6 0.000089855 0.000010110 -0.000094730 6 6 0.000096407 0.000067454 0.000199616 7 6 -0.000007400 0.000113268 -0.000114485 8 6 -0.000045369 -0.000041423 0.000273068 9 6 -0.000192266 0.000050100 0.000030049 10 6 0.000002278 0.000141576 0.000015984 11 6 -0.000091504 -0.000035018 -0.000086359 12 6 -0.000149308 -0.000390644 0.000037085 13 6 0.000026275 0.000260786 -0.000151684 14 6 0.000079227 0.000173566 -0.000100220 15 6 0.000061927 0.000211536 0.000261036 16 6 -0.000306156 -0.000169903 -0.000148780 17 6 0.000073613 0.000196948 -0.000068748 18 6 -0.000070820 -0.000482083 0.000073321 19 1 0.000055111 0.000052286 0.000003414 20 6 0.000174329 -0.000174208 -0.000033333 21 16 -0.000081166 -0.000321971 0.000190236 22 6 0.000035856 0.000365535 -0.000024099 23 6 0.000044634 -0.000150427 -0.000074910 24 16 -0.000249514 0.000556566 -0.000421373 25 1 -0.000028599 0.000024041 0.000011998 26 1 -0.000018539 -0.000042383 -0.000020309 27 1 0.000032294 -0.000012724 0.000075181 28 1 -0.000149025 0.000049101 -0.000116872 29 1 0.000007036 -0.000057391 -0.000059232 30 1 -0.000019061 0.000047933 -0.000000061 31 1 0.000056724 -0.000000481 -0.000042331 32 1 0.000044653 0.000135111 0.000008691 33 1 -0.000002537 0.000054887 0.000041563 34 1 0.000058879 0.000011531 -0.000005636 35 1 -0.000007108 -0.000015150 0.000021115 36 1 0.000074002 0.000005543 0.000059077 37 1 -0.000006557 0.000010050 0.000011499 38 1 -0.000159845 0.000004055 0.000002560 39 1 -0.000128255 -0.000102385 -0.000076515 40 1 0.000041577 0.000134450 -0.000049185 41 1 0.000019308 0.000068176 0.000046069 42 1 0.000018507 -0.000034110 -0.000005089 43 1 -0.000050404 -0.000020992 0.000043681 44 1 -0.000009631 -0.000014278 -0.000078705 45 1 -0.000177184 -0.000178148 0.000038922 46 1 0.000116846 -0.000050311 -0.000022163 47 1 0.000089445 -0.000235736 -0.000053059 48 1 -0.000059549 -0.000210293 0.000265165 49 1 0.000029019 0.000017622 -0.000233275 50 1 0.000007487 -0.000020256 0.000094920 51 1 -0.000022424 -0.000045708 0.000001727 52 1 0.000068165 0.000090847 0.000131784 53 1 0.000029581 -0.000010492 -0.000123315 ------------------------------------------------------------------- Cartesian Forces: Max 0.000556566 RMS 0.000140028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000581035 RMS 0.000149118 Search for a local minimum. Step number 9 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.53D-04 DEPred=-1.68D-04 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 1.05D-01 DXNew= 3.5676D-01 3.1376D-01 Trust test= 9.11D-01 RLast= 1.05D-01 DXMaxT set to 3.14D-01 ITU= 1 -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00230 0.00237 0.00266 0.00298 0.00387 Eigenvalues --- 0.00500 0.00601 0.00675 0.00834 0.00899 Eigenvalues --- 0.01290 0.01445 0.01707 0.01866 0.01976 Eigenvalues --- 0.02256 0.02526 0.02730 0.03031 0.03555 Eigenvalues --- 0.03746 0.03994 0.04074 0.04113 0.04173 Eigenvalues --- 0.04225 0.04307 0.04390 0.04609 0.04727 Eigenvalues --- 0.04805 0.04886 0.05004 0.05022 0.05147 Eigenvalues --- 0.05202 0.05247 0.05342 0.05460 0.05524 Eigenvalues --- 0.05596 0.05647 0.05650 0.05738 0.05809 Eigenvalues --- 0.05910 0.06041 0.06279 0.06380 0.06636 Eigenvalues --- 0.06678 0.07100 0.07316 0.07370 0.07676 Eigenvalues --- 0.08056 0.08101 0.08232 0.08279 0.08376 Eigenvalues --- 0.08466 0.08786 0.09447 0.09564 0.09743 Eigenvalues --- 0.09962 0.10153 0.10630 0.10709 0.10974 Eigenvalues --- 0.11063 0.11130 0.11727 0.12181 0.12413 Eigenvalues --- 0.12751 0.14259 0.15057 0.15662 0.15776 Eigenvalues --- 0.15959 0.15972 0.15998 0.16000 0.16009 Eigenvalues --- 0.16016 0.16036 0.16373 0.16720 0.16922 Eigenvalues --- 0.18349 0.20000 0.20234 0.20527 0.20986 Eigenvalues --- 0.21399 0.21523 0.23409 0.23962 0.24384 Eigenvalues --- 0.24661 0.25135 0.25196 0.25783 0.26265 Eigenvalues --- 0.26505 0.26686 0.26878 0.27470 0.27509 Eigenvalues --- 0.27594 0.28404 0.28757 0.28864 0.29103 Eigenvalues --- 0.30062 0.30131 0.30812 0.31306 0.32288 Eigenvalues --- 0.33491 0.33497 0.33606 0.33808 0.33839 Eigenvalues --- 0.33861 0.33875 0.33983 0.34003 0.34031 Eigenvalues --- 0.34042 0.34052 0.34070 0.34076 0.34083 Eigenvalues --- 0.34109 0.34145 0.34165 0.34209 0.34297 Eigenvalues --- 0.34327 0.34337 0.34359 0.34471 0.34542 Eigenvalues --- 0.34702 0.34894 0.35039 0.35396 0.36576 Eigenvalues --- 0.40237 0.54726 0.86270 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.67204721D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.54910 0.15579 0.20912 0.03398 0.05201 Iteration 1 RMS(Cart)= 0.00610384 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00003296 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31697 0.00036 0.00039 -0.00014 0.00025 2.31722 R2 2.96099 0.00005 0.00009 -0.00008 0.00001 2.96099 R3 2.92214 -0.00008 -0.00009 -0.00013 -0.00022 2.92192 R4 2.06608 -0.00003 0.00005 -0.00004 0.00001 2.06610 R5 2.07080 0.00005 0.00010 -0.00008 0.00002 2.07082 R6 2.97334 0.00013 -0.00044 0.00077 0.00033 2.97367 R7 2.93646 0.00010 -0.00054 0.00105 0.00051 2.93697 R8 2.07208 -0.00007 0.00000 -0.00012 -0.00012 2.07196 R9 2.91141 0.00013 0.00032 0.00011 0.00044 2.91184 R10 2.90702 -0.00022 -0.00038 0.00029 -0.00009 2.90694 R11 2.05705 -0.00001 0.00010 -0.00028 -0.00017 2.05688 R12 2.06984 0.00003 0.00020 -0.00017 0.00002 2.06987 R13 2.89808 0.00022 0.00030 0.00011 0.00041 2.89849 R14 2.07077 -0.00002 -0.00006 0.00004 -0.00002 2.07076 R15 2.07027 0.00004 0.00011 -0.00003 0.00007 2.07034 R16 2.05603 -0.00011 -0.00012 -0.00008 -0.00020 2.05583 R17 2.92587 0.00015 0.00034 0.00002 0.00036 2.92624 R18 2.06895 0.00004 0.00003 0.00004 0.00008 2.06903 R19 2.06274 -0.00006 -0.00002 -0.00010 -0.00012 2.06261 R20 2.06982 -0.00002 0.00005 -0.00009 -0.00004 2.06978 R21 2.89009 0.00005 -0.00043 0.00055 0.00012 2.89020 R22 2.95141 -0.00004 -0.00021 -0.00024 -0.00044 2.95097 R23 2.99228 -0.00036 -0.00051 0.00075 0.00024 2.99253 R24 2.94666 0.00046 0.00092 0.00002 0.00094 2.94760 R25 2.89798 -0.00031 -0.00054 0.00021 -0.00033 2.89765 R26 2.06899 -0.00006 -0.00012 0.00004 -0.00008 2.06891 R27 2.07039 0.00002 0.00003 0.00002 0.00005 2.07044 R28 2.92200 0.00024 0.00057 -0.00036 0.00021 2.92221 R29 2.06587 0.00006 0.00021 -0.00007 0.00013 2.06600 R30 2.07111 -0.00012 -0.00005 -0.00017 -0.00021 2.07089 R31 2.95912 0.00023 -0.00068 0.00185 0.00118 2.96029 R32 3.53718 0.00007 0.00177 -0.00095 0.00082 3.53800 R33 3.58582 -0.00034 -0.00068 -0.00011 -0.00078 3.58504 R34 2.97928 0.00022 -0.00074 0.00186 0.00111 2.98039 R35 2.06538 0.00003 0.00015 -0.00005 0.00009 2.06548 R36 2.83179 -0.00016 0.00007 -0.00013 -0.00006 2.83173 R37 2.06976 -0.00003 0.00015 -0.00023 -0.00008 2.06969 R38 2.06155 0.00001 -0.00012 0.00021 0.00009 2.06164 R39 2.53264 -0.00025 0.00009 -0.00042 -0.00033 2.53231 R40 2.05206 0.00003 0.00042 -0.00041 0.00001 2.05207 R41 2.86561 -0.00011 -0.00010 -0.00034 -0.00044 2.86518 R42 2.94553 -0.00018 -0.00107 0.00048 -0.00058 2.94495 R43 2.07065 0.00002 -0.00013 0.00019 0.00007 2.07071 R44 2.05980 -0.00003 -0.00012 0.00002 -0.00010 2.05970 R45 2.06371 0.00023 0.00009 0.00037 0.00046 2.06417 R46 2.06590 -0.00009 0.00007 -0.00025 -0.00018 2.06572 R47 2.07186 -0.00007 -0.00005 -0.00003 -0.00007 2.07179 R48 2.05713 0.00029 0.00022 0.00011 0.00033 2.05746 R49 2.05936 0.00006 0.00027 -0.00023 0.00005 2.05941 R50 3.45303 -0.00028 -0.00073 0.00002 -0.00073 3.45230 R51 2.87614 0.00020 -0.00037 0.00037 -0.00001 2.87613 R52 2.06557 0.00001 0.00012 -0.00006 0.00006 2.06563 R53 2.06640 0.00001 0.00006 -0.00003 0.00003 2.06643 R54 3.48162 0.00013 -0.00237 0.00210 -0.00026 3.48136 R55 2.06730 -0.00011 0.00010 -0.00028 -0.00018 2.06711 R56 2.06414 0.00005 0.00018 -0.00005 0.00013 2.06427 A1 2.13302 -0.00020 0.00003 -0.00104 -0.00100 2.13202 A2 1.87960 -0.00004 -0.00076 0.00134 0.00058 1.88018 A3 1.87263 0.00015 0.00021 -0.00022 0.00000 1.87263 A4 1.80008 0.00020 0.00011 0.00083 0.00095 1.80103 A5 1.89545 -0.00007 0.00046 -0.00078 -0.00034 1.89512 A6 1.86764 -0.00003 -0.00012 0.00007 -0.00006 1.86759 A7 1.99697 0.00026 0.00096 -0.00036 0.00060 1.99757 A8 1.97924 -0.00036 -0.00119 -0.00062 -0.00182 1.97742 A9 1.83919 0.00003 -0.00014 0.00036 0.00022 1.83942 A10 1.79725 0.00010 0.00061 0.00039 0.00100 1.79825 A11 1.92588 -0.00014 0.00005 -0.00021 -0.00016 1.92572 A12 1.92724 0.00010 -0.00031 0.00046 0.00015 1.92739 A13 1.95656 -0.00014 0.00036 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0.00129 0.00175 0.00304 1.13318 D138 -0.87985 0.00013 0.00108 0.00186 0.00294 -0.87690 D139 1.19019 0.00002 0.00114 0.00158 0.00272 1.19292 D140 -0.90869 -0.00001 0.00168 0.00166 0.00334 -0.90535 D141 -2.91868 -0.00008 0.00147 0.00177 0.00325 -2.91543 D142 1.84348 -0.00019 -0.00144 -0.00101 -0.00244 1.84104 D143 -1.14219 -0.00011 0.00059 -0.00177 -0.00118 -1.14336 D144 -2.36455 -0.00004 -0.00174 -0.00055 -0.00230 -2.36685 D145 0.93297 0.00004 0.00029 -0.00131 -0.00103 0.93194 D146 -0.32441 -0.00013 -0.00156 -0.00197 -0.00353 -0.32794 D147 2.97311 -0.00005 0.00047 -0.00273 -0.00226 2.97085 D148 -2.67451 -0.00003 0.00024 -0.00013 0.00010 -2.67441 D149 0.04472 0.00000 0.00030 0.00045 0.00074 0.04547 D150 0.30661 -0.00011 -0.00185 0.00061 -0.00124 0.30536 D151 3.02584 -0.00009 -0.00179 0.00119 -0.00060 3.02524 D152 0.59346 0.00012 0.00030 0.00346 0.00376 0.59723 D153 -1.47109 0.00004 -0.00004 0.00244 0.00240 -1.46870 D154 2.73842 0.00002 -0.00059 0.00274 0.00216 2.74058 D155 -2.18613 0.00005 0.00013 0.00283 0.00296 -2.18317 D156 2.03250 -0.00003 -0.00021 0.00181 0.00160 2.03410 D157 -0.04118 -0.00005 -0.00075 0.00211 0.00136 -0.03982 D158 -0.03237 -0.00009 -0.00031 -0.00406 -0.00436 -0.03673 D159 2.08633 0.00001 0.00087 -0.00381 -0.00295 2.08338 D160 -2.11497 0.00001 0.00110 -0.00417 -0.00306 -2.11804 D161 2.02272 -0.00004 0.00038 -0.00336 -0.00298 2.01974 D162 -2.14177 0.00006 0.00155 -0.00312 -0.00156 -2.14333 D163 -0.05989 0.00006 0.00179 -0.00347 -0.00168 -0.06157 D164 -2.18187 -0.00005 0.00012 -0.00282 -0.00270 -2.18457 D165 -0.06318 0.00006 0.00129 -0.00258 -0.00128 -0.06446 D166 2.01871 0.00006 0.00153 -0.00293 -0.00140 2.01731 D167 0.88260 -0.00010 -0.00128 -0.00459 -0.00582 0.87679 D168 -1.23958 -0.00014 -0.00026 -0.00641 -0.00665 -1.24623 D169 2.97937 -0.00010 -0.00108 -0.00508 -0.00613 2.97324 D170 -0.79172 -0.00002 -0.01110 0.00912 -0.00200 -0.79372 D171 -2.86394 -0.00005 -0.00901 0.00674 -0.00229 -2.86623 D172 1.29735 -0.00004 -0.00967 0.00776 -0.00191 1.29544 D173 1.31633 0.00002 -0.01224 0.01106 -0.00118 1.31515 D174 -0.75589 -0.00001 -0.01015 0.00868 -0.00147 -0.75736 D175 -2.87779 0.00000 -0.01081 0.00970 -0.00109 -2.87887 D176 -2.84032 -0.00001 -0.01081 0.00875 -0.00206 -2.84238 D177 1.37064 -0.00005 -0.00871 0.00637 -0.00235 1.36829 D178 -0.75125 -0.00003 -0.00937 0.00739 -0.00197 -0.75322 D179 0.32097 0.00000 0.01725 -0.00876 0.00849 0.32945 D180 2.43459 -0.00009 0.01686 -0.00907 0.00780 2.44239 D181 -1.78620 -0.00010 0.01658 -0.00875 0.00780 -1.77839 Item Value Threshold Converged? Maximum Force 0.000581 0.000450 NO RMS Force 0.000149 0.000300 YES Maximum Displacement 0.028778 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-2.487287D-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 8 0 1.212632 1.233705 -2.020436 2 6 0 2.610056 1.716221 -0.149092 3 6 0 3.642798 0.680657 0.413224 4 6 0 -0.011214 1.267003 1.504006 5 6 0 3.910500 -0.408379 -1.949510 6 6 0 5.021614 -1.438574 0.007486 7 6 0 3.774925 -0.635758 -0.438715 8 6 0 1.275770 1.279092 -0.796684 9 6 0 -0.084099 1.196106 -0.033516 10 6 0 -1.400813 1.170066 2.156644 11 6 0 -2.149028 -0.094725 1.718813 12 6 0 -2.260146 -0.240841 0.183381 13 6 0 -0.851110 -0.112311 -0.488989 14 6 0 -0.044710 -1.440100 -0.216744 15 6 0 1.369743 -1.388723 -0.708825 16 6 0 2.465126 -1.254929 0.051401 17 6 0 2.506107 -1.183341 1.565341 18 6 0 3.272570 0.148337 1.825679 19 1 0 -0.991931 -0.034508 -1.570086 20 6 0 -0.750695 2.508660 -0.549108 21 16 0 -3.010274 -1.906715 -0.225785 22 6 0 -4.741339 -1.363511 -0.011701 23 6 0 -4.920926 -0.088790 -0.823654 24 16 0 -3.489403 1.027351 -0.509210 25 1 0 3.102719 2.277711 -0.947456 26 1 0 2.391301 2.427673 0.655165 27 1 0 4.601073 1.212580 0.443716 28 1 0 0.603380 0.455074 1.888427 29 1 0 0.470739 2.201288 1.811534 30 1 0 3.918668 -1.369547 -2.475687 31 1 0 4.864332 0.088153 -2.159153 32 1 0 3.114542 0.204254 -2.367423 33 1 0 5.066492 -2.386287 -0.538954 34 1 0 5.042029 -1.671883 1.073551 35 1 0 5.931199 -0.874126 -0.224219 36 1 0 -2.002337 2.054769 1.924050 37 1 0 -1.288396 1.154921 3.246384 38 1 0 -3.147748 -0.118502 2.162949 39 1 0 -1.614262 -0.971139 2.102027 40 1 0 -0.575848 -2.245242 -0.735558 41 1 0 -0.074482 -1.685034 0.845961 42 1 0 1.478864 -1.315548 -1.786754 43 1 0 3.057054 -2.039455 1.970614 44 1 0 1.521397 -1.212142 2.031713 45 1 0 2.671347 0.869802 2.383496 46 1 0 4.176730 -0.026218 2.414718 47 1 0 -0.066257 3.348916 -0.383323 48 1 0 -1.674041 2.748919 -0.024600 49 1 0 -0.957160 2.445064 -1.617274 50 1 0 -4.957288 -1.198161 1.047005 51 1 0 -5.383661 -2.168643 -0.379054 52 1 0 -5.830110 0.445837 -0.533638 53 1 0 -4.965345 -0.315310 -1.891348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992649 0.1481989 0.1416038 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.8765991567 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.7952012151 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000757 0.000162 -0.000096 Ang= 0.09 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25842675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.44D-15 for 1097. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 2635 970. Iteration 1 A^-1*A deviation from unit magnitude is 5.22D-15 for 1097. Iteration 1 A^-1*A deviation from orthogonality is 2.15D-15 for 2910 125. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240046 A.U. after 9 cycles NFock= 9 Conv=0.35D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000113302 0.000018177 -0.000072029 2 6 -0.000149866 -0.000048632 -0.000000120 3 6 0.000201821 -0.000035910 0.000025348 4 6 0.000062701 -0.000069874 0.000147583 5 6 0.000025769 -0.000034169 -0.000036214 6 6 -0.000031342 0.000022676 0.000036842 7 6 -0.000006575 0.000024832 0.000028355 8 6 0.000075423 -0.000006263 -0.000030031 9 6 -0.000104693 0.000058007 0.000034980 10 6 0.000060018 0.000090174 -0.000076256 11 6 0.000005526 -0.000081675 -0.000084810 12 6 -0.000094973 -0.000115498 -0.000001257 13 6 0.000140531 0.000131971 -0.000102726 14 6 -0.000044445 -0.000084464 0.000016333 15 6 0.000044598 0.000070536 0.000146429 16 6 -0.000087153 0.000061795 -0.000026425 17 6 -0.000019893 -0.000054922 -0.000066818 18 6 -0.000060739 0.000050134 0.000033045 19 1 0.000021153 0.000027498 0.000049245 20 6 0.000004216 -0.000071590 0.000041655 21 16 0.000032159 -0.000079228 -0.000039052 22 6 -0.000120376 0.000236683 0.000008350 23 6 0.000097883 -0.000006825 -0.000044346 24 16 -0.000020481 0.000094352 0.000055138 25 1 0.000026302 0.000010131 0.000024495 26 1 0.000000999 0.000019370 -0.000026010 27 1 -0.000000742 0.000002167 0.000033933 28 1 -0.000024457 -0.000016300 0.000010603 29 1 -0.000009773 -0.000029851 -0.000053646 30 1 -0.000026635 0.000009969 0.000018101 31 1 0.000014042 0.000012733 -0.000006562 32 1 -0.000006751 -0.000013585 0.000025812 33 1 -0.000019994 -0.000003847 0.000020660 34 1 -0.000027175 0.000009425 -0.000008505 35 1 -0.000006132 0.000009787 0.000006528 36 1 0.000066654 -0.000018830 -0.000045903 37 1 -0.000001065 0.000009988 -0.000033759 38 1 -0.000023096 -0.000055393 0.000037303 39 1 -0.000021343 -0.000022608 -0.000022075 40 1 0.000003822 -0.000073218 0.000000858 41 1 -0.000019064 -0.000035351 0.000004985 42 1 0.000012481 0.000022910 0.000020821 43 1 -0.000044195 -0.000035537 -0.000036577 44 1 -0.000045543 -0.000048491 -0.000040471 45 1 0.000018661 0.000042445 -0.000006181 46 1 0.000019164 0.000021335 -0.000009204 47 1 0.000042922 0.000002884 -0.000010734 48 1 -0.000068668 -0.000018895 0.000072145 49 1 0.000030262 -0.000026311 -0.000022301 50 1 -0.000054189 -0.000017806 -0.000012769 51 1 0.000014171 0.000009368 0.000024442 52 1 0.000000054 0.000034300 0.000016269 53 1 0.000004727 0.000001426 -0.000025479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236683 RMS 0.000055883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181184 RMS 0.000039918 Search for a local minimum. Step number 10 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -2.56D-05 DEPred=-2.49D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.60D-02 DXNew= 5.2768D-01 1.6809D-01 Trust test= 1.03D+00 RLast= 5.60D-02 DXMaxT set to 3.14D-01 ITU= 1 1 -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00248 0.00270 0.00298 0.00392 Eigenvalues --- 0.00531 0.00622 0.00697 0.00842 0.00954 Eigenvalues --- 0.01292 0.01470 0.01715 0.01877 0.02039 Eigenvalues --- 0.02286 0.02547 0.02739 0.03049 0.03565 Eigenvalues --- 0.03757 0.03998 0.04075 0.04137 0.04186 Eigenvalues --- 0.04227 0.04328 0.04452 0.04617 0.04775 Eigenvalues --- 0.04810 0.04890 0.05015 0.05028 0.05145 Eigenvalues --- 0.05197 0.05248 0.05340 0.05506 0.05535 Eigenvalues --- 0.05596 0.05645 0.05655 0.05763 0.05811 Eigenvalues --- 0.05907 0.06030 0.06283 0.06514 0.06632 Eigenvalues --- 0.06678 0.07101 0.07261 0.07404 0.07681 Eigenvalues --- 0.08077 0.08113 0.08243 0.08284 0.08383 Eigenvalues --- 0.08472 0.08754 0.09482 0.09540 0.09704 Eigenvalues --- 0.10011 0.10179 0.10621 0.10702 0.10977 Eigenvalues --- 0.11067 0.11128 0.11738 0.12143 0.12411 Eigenvalues --- 0.12806 0.14355 0.15184 0.15663 0.15790 Eigenvalues --- 0.15958 0.15975 0.16000 0.16006 0.16012 Eigenvalues --- 0.16017 0.16032 0.16159 0.16741 0.16915 Eigenvalues --- 0.18330 0.20018 0.20126 0.20526 0.20947 Eigenvalues --- 0.21444 0.21589 0.23104 0.23957 0.24457 Eigenvalues --- 0.24692 0.25064 0.25180 0.25690 0.26276 Eigenvalues --- 0.26554 0.26663 0.26836 0.27445 0.27488 Eigenvalues --- 0.27620 0.28446 0.28711 0.28874 0.29096 Eigenvalues --- 0.29949 0.30132 0.30867 0.31018 0.32206 Eigenvalues --- 0.33483 0.33575 0.33631 0.33806 0.33843 Eigenvalues --- 0.33848 0.33863 0.33983 0.34007 0.34033 Eigenvalues --- 0.34042 0.34050 0.34068 0.34077 0.34088 Eigenvalues --- 0.34109 0.34147 0.34184 0.34211 0.34297 Eigenvalues --- 0.34310 0.34344 0.34358 0.34480 0.34546 Eigenvalues --- 0.34782 0.34889 0.35013 0.35216 0.36524 Eigenvalues --- 0.40707 0.54744 0.86199 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.81700474D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.71129 0.15977 0.04521 0.06633 0.01740 Iteration 1 RMS(Cart)= 0.00296922 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000416 RMS(Int)= 0.00000317 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000317 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31722 0.00012 0.00004 0.00008 0.00012 2.31734 R2 2.96099 0.00007 0.00003 0.00024 0.00027 2.96126 R3 2.92192 0.00006 0.00004 0.00015 0.00019 2.92211 R4 2.06610 -0.00002 0.00002 -0.00005 -0.00003 2.06606 R5 2.07082 0.00001 0.00003 -0.00001 0.00001 2.07084 R6 2.97367 -0.00005 -0.00024 0.00007 -0.00016 2.97350 R7 2.93697 0.00001 -0.00032 0.00021 -0.00012 2.93685 R8 2.07196 -0.00002 0.00004 -0.00012 -0.00008 2.07188 R9 2.91184 -0.00005 -0.00005 -0.00022 -0.00027 2.91157 R10 2.90694 -0.00012 -0.00010 -0.00037 -0.00047 2.90646 R11 2.05688 0.00000 0.00010 -0.00014 -0.00004 2.05684 R12 2.06987 0.00004 0.00005 0.00003 0.00008 2.06995 R13 2.89849 0.00004 -0.00002 0.00021 0.00018 2.89867 R14 2.07076 -0.00002 -0.00001 -0.00004 -0.00005 2.07071 R15 2.07034 0.00002 0.00001 0.00005 0.00006 2.07040 R16 2.05583 0.00002 0.00000 -0.00001 -0.00001 2.05582 R17 2.92624 0.00003 -0.00003 0.00018 0.00015 2.92639 R18 2.06903 0.00000 -0.00001 0.00002 0.00000 2.06903 R19 2.06261 0.00001 0.00005 -0.00005 0.00000 2.06261 R20 2.06978 0.00001 0.00003 -0.00002 0.00000 2.06978 R21 2.89020 0.00001 -0.00017 0.00025 0.00008 2.89029 R22 2.95097 0.00011 0.00001 0.00026 0.00027 2.95124 R23 2.99253 -0.00005 -0.00026 0.00013 -0.00013 2.99240 R24 2.94760 0.00002 -0.00003 0.00030 0.00027 2.94787 R25 2.89765 -0.00005 -0.00005 -0.00009 -0.00015 2.89750 R26 2.06891 0.00002 -0.00001 0.00004 0.00002 2.06893 R27 2.07044 0.00000 0.00000 0.00002 0.00001 2.07045 R28 2.92221 -0.00008 0.00012 -0.00001 0.00010 2.92231 R29 2.06600 0.00007 0.00002 0.00015 0.00017 2.06617 R30 2.07089 -0.00002 0.00006 -0.00015 -0.00009 2.07080 R31 2.96029 -0.00005 -0.00060 0.00087 0.00027 2.96057 R32 3.53800 -0.00008 0.00017 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-2.96071 0.00001 0.00055 0.00089 0.00144 -2.95927 D121 -3.01494 0.00004 0.00141 0.00022 0.00163 -3.01331 D122 -0.81165 0.00004 0.00111 0.00106 0.00217 -0.80947 D123 1.21472 0.00002 0.00101 0.00061 0.00162 1.21635 D124 1.24540 0.00001 0.00128 0.00046 0.00174 1.24714 D125 -2.83449 0.00001 0.00099 0.00130 0.00228 -2.83221 D126 -0.80812 -0.00001 0.00089 0.00085 0.00173 -0.80639 D127 1.45795 -0.00008 -0.00045 0.00006 -0.00040 1.45755 D128 -2.70219 -0.00004 -0.00039 0.00040 0.00001 -2.70219 D129 -0.60358 -0.00005 -0.00009 -0.00010 -0.00019 -0.60377 D130 -1.81838 0.00000 -0.00028 -0.00022 -0.00050 -1.81888 D131 2.30745 -0.00005 -0.00087 -0.00053 -0.00140 2.30605 D132 0.23155 0.00001 -0.00094 0.00032 -0.00062 0.23093 D133 -0.86004 -0.00005 -0.00052 -0.00077 -0.00129 -0.86133 D134 -2.95831 -0.00007 -0.00067 -0.00043 -0.00110 -2.95940 D135 1.31480 -0.00005 -0.00066 -0.00026 -0.00092 1.31388 D136 -3.05174 0.00003 -0.00027 -0.00078 -0.00105 -3.05279 D137 1.13318 0.00000 -0.00042 -0.00044 -0.00086 1.13232 D138 -0.87690 0.00003 -0.00041 -0.00027 -0.00068 -0.87759 D139 1.19292 0.00004 -0.00023 -0.00042 -0.00064 1.19227 D140 -0.90535 0.00001 -0.00038 -0.00008 -0.00045 -0.90580 D141 -2.91543 0.00004 -0.00037 0.00010 -0.00027 -2.91571 D142 1.84104 -0.00007 0.00026 -0.00284 -0.00257 1.83847 D143 -1.14336 -0.00004 0.00034 -0.00137 -0.00103 -1.14439 D144 -2.36685 -0.00008 0.00027 -0.00330 -0.00303 -2.36988 D145 0.93194 -0.00004 0.00035 -0.00184 -0.00149 0.93044 D146 -0.32794 -0.00003 0.00067 -0.00348 -0.00282 -0.33076 D147 2.97085 0.00001 0.00075 -0.00202 -0.00128 2.96957 D148 -2.67441 0.00003 -0.00034 0.00111 0.00078 -2.67363 D149 0.04547 0.00000 -0.00049 0.00240 0.00192 0.04738 D150 0.30536 -0.00001 -0.00041 -0.00040 -0.00080 0.30456 D151 3.02524 -0.00003 -0.00056 0.00089 0.00033 3.02557 D152 0.59723 -0.00006 -0.00085 -0.00234 -0.00319 0.59403 D153 -1.46870 -0.00002 -0.00049 -0.00256 -0.00304 -1.47174 D154 2.74058 -0.00005 -0.00062 -0.00241 -0.00303 2.73754 D155 -2.18317 -0.00003 -0.00072 -0.00328 -0.00401 -2.18718 D156 2.03410 0.00001 -0.00036 -0.00350 -0.00386 2.03024 D157 -0.03982 -0.00002 -0.00049 -0.00336 -0.00385 -0.04367 D158 -0.03673 0.00006 0.00120 0.00229 0.00349 -0.03324 D159 2.08338 0.00004 0.00106 0.00252 0.00357 2.08695 D160 -2.11804 0.00004 0.00115 0.00261 0.00376 -2.11427 D161 2.01974 0.00003 0.00091 0.00263 0.00354 2.02328 D162 -2.14333 0.00001 0.00077 0.00286 0.00362 -2.13971 D163 -0.06157 0.00001 0.00087 0.00295 0.00381 -0.05775 D164 -2.18457 0.00002 0.00077 0.00246 0.00323 -2.18134 D165 -0.06446 0.00000 0.00063 0.00269 0.00332 -0.06114 D166 2.01731 0.00000 0.00073 0.00278 0.00351 2.02081 D167 0.87679 0.00003 0.00135 -0.00044 0.00091 0.87770 D168 -1.24623 0.00002 0.00185 -0.00101 0.00085 -1.24538 D169 2.97324 0.00001 0.00151 -0.00087 0.00064 2.97388 D170 -0.79372 -0.00006 -0.00229 0.00069 -0.00160 -0.79532 D171 -2.86623 -0.00003 -0.00164 0.00036 -0.00128 -2.86752 D172 1.29544 -0.00004 -0.00192 0.00047 -0.00146 1.29398 D173 1.31515 -0.00002 -0.00284 0.00146 -0.00138 1.31376 D174 -0.75736 0.00001 -0.00220 0.00113 -0.00107 -0.75843 D175 -2.87887 0.00000 -0.00248 0.00123 -0.00124 -2.88011 D176 -2.84238 -0.00001 -0.00221 0.00097 -0.00125 -2.84363 D177 1.36829 0.00002 -0.00157 0.00064 -0.00093 1.36736 D178 -0.75322 0.00000 -0.00185 0.00074 -0.00110 -0.75432 D179 0.32945 0.00001 0.00197 -0.00070 0.00128 0.33073 D180 2.44239 -0.00003 0.00207 -0.00130 0.00077 2.44316 D181 -1.77839 -0.00003 0.00196 -0.00109 0.00086 -1.77753 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000040 0.000300 YES Maximum Displacement 0.015682 0.001800 NO RMS Displacement 0.002969 0.001200 NO Predicted change in Energy=-4.477124D-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 8 0 1.212560 1.231678 -2.022448 2 6 0 2.610314 1.716381 -0.151692 3 6 0 3.643736 0.680942 0.410001 4 6 0 -0.011412 1.270295 1.502455 5 6 0 3.907301 -0.413544 -1.950353 6 6 0 5.020583 -1.440362 0.007607 7 6 0 3.773816 -0.637612 -0.438779 8 6 0 1.275659 1.279181 -0.798711 9 6 0 -0.083981 1.196536 -0.034805 10 6 0 -1.401575 1.177490 2.153902 11 6 0 -2.151269 -0.087480 1.719401 12 6 0 -2.260091 -0.239421 0.184315 13 6 0 -0.850535 -0.112961 -0.487694 14 6 0 -0.045527 -1.440733 -0.211956 15 6 0 1.368877 -1.392306 -0.704447 16 6 0 2.464387 -1.254836 0.054900 17 6 0 2.505840 -1.177665 1.568616 18 6 0 3.276434 0.152285 1.824526 19 1 0 -0.990801 -0.037907 -1.569056 20 6 0 -0.753080 2.507577 -0.551431 21 16 0 -3.007941 -1.907584 -0.219437 22 6 0 -4.739209 -1.364966 -0.008944 23 6 0 -4.918826 -0.094067 -0.827035 24 16 0 -3.489367 1.025049 -0.514167 25 1 0 3.102486 2.277632 -0.950503 26 1 0 2.392259 2.428091 0.652538 27 1 0 4.602419 1.212210 0.437436 28 1 0 0.601883 0.458655 1.889486 29 1 0 0.471289 2.204918 1.807928 30 1 0 3.915470 -1.375887 -2.474322 31 1 0 4.860483 0.083245 -2.162490 32 1 0 3.110330 0.197573 -2.368546 33 1 0 5.063177 -2.390023 -0.535628 34 1 0 5.043004 -1.670010 1.074426 35 1 0 5.930354 -0.877802 -0.227938 36 1 0 -2.001502 2.062254 1.917391 37 1 0 -1.290312 1.165855 3.243810 38 1 0 -3.150785 -0.108132 2.162126 39 1 0 -1.618556 -0.963213 2.106871 40 1 0 -0.577842 -2.246436 -0.728742 41 1 0 -0.075634 -1.682891 0.851386 42 1 0 1.477784 -1.323282 -1.782690 43 1 0 3.054245 -2.033905 1.976958 44 1 0 1.521120 -1.201726 2.035261 45 1 0 2.678818 0.876258 2.382963 46 1 0 4.181966 -0.023764 2.410998 47 1 0 -0.069264 3.348962 -0.388933 48 1 0 -1.675270 2.747478 -0.024465 49 1 0 -0.962384 2.442239 -1.618962 50 1 0 -4.956317 -1.194922 1.048835 51 1 0 -5.380563 -2.172273 -0.373305 52 1 0 -5.829235 0.440498 -0.540947 53 1 0 -4.960827 -0.324946 -1.893917 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990038 0.1482398 0.1416317 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.8884767032 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.8070906896 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001225 -0.000039 -0.000038 Ang= 0.14 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= 25966092. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2931. Iteration 1 A*A^-1 deviation from orthogonality is 2.16D-15 for 1389 451. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 2931. Iteration 1 A^-1*A deviation from orthogonality is 2.38D-15 for 1857 476. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88241128 A.U. after 8 cycles NFock= 8 Conv=0.33D-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 8 -0.000086612 -0.000028620 0.000050427 2 6 -0.000036114 -0.000076109 -0.000034002 3 6 0.000035314 0.000044433 0.000018697 4 6 -0.000041169 -0.000013668 -0.000062823 5 6 -0.000002300 -0.000013551 0.000018447 6 6 -0.000030487 -0.000006393 0.000002373 7 6 -0.000045052 0.000002593 0.000040346 8 6 0.000122470 0.000012959 0.000074677 9 6 0.000024617 0.000004733 0.000006246 10 6 -0.000009355 -0.000004714 0.000021421 11 6 0.000017652 0.000017859 -0.000008660 12 6 -0.000001084 -0.000051171 0.000001328 13 6 0.000058351 0.000082664 -0.000044194 14 6 -0.000068700 -0.000008353 0.000010292 15 6 -0.000029162 -0.000008364 0.000011114 16 6 0.000009843 -0.000025970 -0.000061846 17 6 0.000006351 0.000081672 -0.000002384 18 6 -0.000004521 -0.000057569 0.000001758 19 1 0.000004169 -0.000000398 0.000030340 20 6 0.000064903 0.000006708 -0.000014230 21 16 -0.000015738 -0.000100907 0.000009075 22 6 -0.000025716 0.000100592 0.000012245 23 6 0.000029993 -0.000040419 0.000020190 24 16 0.000008634 0.000018812 0.000028392 25 1 0.000043658 0.000007070 0.000009684 26 1 0.000023347 0.000023503 -0.000005384 27 1 0.000005981 0.000001230 -0.000015868 28 1 -0.000009029 -0.000002997 -0.000002660 29 1 -0.000010803 0.000011552 -0.000028826 30 1 -0.000001727 0.000014743 0.000023160 31 1 -0.000004844 0.000016352 0.000022895 32 1 -0.000016711 0.000001911 0.000016993 33 1 -0.000017349 -0.000012933 0.000010504 34 1 -0.000026974 -0.000011345 0.000017752 35 1 -0.000007670 0.000013544 0.000004984 36 1 -0.000021985 0.000010609 0.000003455 37 1 0.000005732 -0.000016982 -0.000026252 38 1 0.000015731 -0.000013606 -0.000008895 39 1 0.000000911 0.000026446 -0.000011632 40 1 -0.000014574 -0.000012351 -0.000022313 41 1 -0.000033207 -0.000017511 0.000013875 42 1 0.000014845 0.000002438 -0.000015167 43 1 -0.000026964 -0.000002102 0.000006198 44 1 -0.000003208 -0.000015060 -0.000032859 45 1 0.000001645 -0.000006261 -0.000019839 46 1 0.000006087 0.000003436 -0.000016279 47 1 0.000022787 0.000026346 -0.000001914 48 1 0.000072451 0.000027681 -0.000040190 49 1 0.000034262 0.000012938 -0.000002344 50 1 -0.000017866 -0.000024547 -0.000029369 51 1 -0.000007687 -0.000009993 0.000012008 52 1 -0.000005632 -0.000006976 -0.000012361 53 1 -0.000007497 0.000016045 0.000021417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000122470 RMS 0.000031081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105990 RMS 0.000024366 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 3 4 5 6 7 8 9 10 11 DE= -1.08D-05 DEPred=-4.48D-06 R= 2.42D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 5.2768D-01 7.8508D-02 Trust test= 2.42D+00 RLast= 2.62D-02 DXMaxT set to 3.14D-01 ITU= 1 1 1 -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00251 0.00275 0.00296 0.00362 Eigenvalues --- 0.00560 0.00636 0.00755 0.00844 0.00973 Eigenvalues --- 0.01257 0.01544 0.01756 0.01859 0.02037 Eigenvalues --- 0.02320 0.02607 0.02737 0.03054 0.03581 Eigenvalues --- 0.03755 0.04019 0.04074 0.04131 0.04185 Eigenvalues --- 0.04247 0.04344 0.04585 0.04628 0.04756 Eigenvalues --- 0.04831 0.04897 0.05008 0.05043 0.05151 Eigenvalues --- 0.05199 0.05254 0.05334 0.05506 0.05535 Eigenvalues --- 0.05594 0.05643 0.05663 0.05784 0.05798 Eigenvalues --- 0.05888 0.06005 0.06284 0.06557 0.06657 Eigenvalues --- 0.06844 0.07098 0.07326 0.07411 0.07686 Eigenvalues --- 0.08070 0.08101 0.08242 0.08270 0.08380 Eigenvalues --- 0.08479 0.08691 0.09505 0.09525 0.09642 Eigenvalues --- 0.10012 0.10228 0.10605 0.10702 0.10976 Eigenvalues --- 0.11110 0.11128 0.11770 0.12051 0.12409 Eigenvalues --- 0.12811 0.14846 0.15188 0.15660 0.15783 Eigenvalues --- 0.15900 0.15966 0.15993 0.16000 0.16010 Eigenvalues --- 0.16019 0.16055 0.16215 0.16819 0.17201 Eigenvalues --- 0.18295 0.19996 0.20147 0.20527 0.20870 Eigenvalues --- 0.21416 0.21785 0.22892 0.23996 0.24411 Eigenvalues --- 0.24756 0.24918 0.25163 0.25977 0.26258 Eigenvalues --- 0.26519 0.26805 0.26953 0.27485 0.27583 Eigenvalues --- 0.27659 0.28441 0.28845 0.28956 0.29331 Eigenvalues --- 0.29907 0.30162 0.30807 0.31036 0.32140 Eigenvalues --- 0.33474 0.33561 0.33612 0.33821 0.33837 Eigenvalues --- 0.33850 0.33862 0.33986 0.34003 0.34029 Eigenvalues --- 0.34045 0.34051 0.34069 0.34083 0.34086 Eigenvalues --- 0.34107 0.34156 0.34180 0.34208 0.34299 Eigenvalues --- 0.34325 0.34341 0.34355 0.34483 0.34546 Eigenvalues --- 0.34796 0.34912 0.35048 0.35490 0.36432 Eigenvalues --- 0.40447 0.54729 0.86504 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.50439286D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.69805 0.25038 0.03406 0.00977 0.00774 Iteration 1 RMS(Cart)= 0.00234594 RMS(Int)= 0.00000221 Iteration 2 RMS(Cart)= 0.00000376 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31734 -0.00010 -0.00004 0.00002 -0.00002 2.31732 R2 2.96126 -0.00002 -0.00006 0.00000 -0.00006 2.96120 R3 2.92211 0.00000 -0.00004 0.00002 -0.00002 2.92209 R4 2.06606 0.00000 0.00001 0.00000 0.00001 2.06607 R5 2.07084 -0.00002 0.00000 -0.00002 -0.00002 2.07081 R6 2.97350 -0.00009 0.00002 -0.00033 -0.00032 2.97318 R7 2.93685 -0.00003 0.00000 -0.00003 -0.00004 2.93681 R8 2.07188 0.00001 0.00003 -0.00002 0.00001 2.07188 R9 2.91157 0.00007 0.00007 0.00020 0.00027 2.91184 R10 2.90646 0.00001 0.00014 -0.00016 -0.00002 2.90644 R11 2.05684 0.00001 0.00002 -0.00002 0.00000 2.05684 R12 2.06995 0.00002 -0.00002 0.00009 0.00007 2.07002 R13 2.89867 -0.00004 -0.00007 0.00003 -0.00004 2.89863 R14 2.07071 0.00000 0.00001 -0.00003 -0.00001 2.07070 R15 2.07040 0.00000 -0.00002 0.00004 0.00002 2.07042 R16 2.05582 0.00000 0.00001 0.00001 0.00001 2.05583 R17 2.92639 -0.00003 -0.00006 0.00005 -0.00002 2.92637 R18 2.06903 -0.00001 -0.00001 -0.00001 -0.00001 2.06902 R19 2.06261 0.00001 0.00001 0.00002 0.00003 2.06264 R20 2.06978 0.00001 0.00000 0.00002 0.00002 2.06980 R21 2.89029 -0.00005 -0.00005 -0.00002 -0.00007 2.89022 R22 2.95124 -0.00011 -0.00007 -0.00019 -0.00025 2.95099 R23 2.99240 -0.00002 -0.00001 -0.00003 -0.00004 2.99236 R24 2.94787 -0.00003 -0.00011 0.00009 -0.00002 2.94785 R25 2.89750 0.00001 0.00005 -0.00012 -0.00007 2.89743 R26 2.06893 -0.00002 0.00000 -0.00004 -0.00004 2.06889 R27 2.07045 -0.00001 -0.00001 -0.00001 -0.00001 2.07044 R28 2.92231 -0.00001 -0.00003 -0.00016 -0.00019 2.92212 R29 2.06617 0.00000 -0.00005 0.00011 0.00005 2.06623 R30 2.07080 0.00002 0.00004 -0.00001 0.00003 2.07083 R31 2.96057 0.00008 -0.00018 0.00040 0.00022 2.96079 R32 3.53791 0.00001 0.00004 -0.00026 -0.00022 3.53769 R33 3.58445 -0.00001 0.00020 -0.00046 -0.00026 3.58419 R34 2.98017 -0.00009 -0.00002 -0.00024 -0.00026 2.97991 R35 2.06547 -0.00001 0.00000 0.00000 0.00000 2.06547 R36 2.83171 0.00002 0.00002 0.00007 0.00008 2.83180 R37 2.06973 -0.00002 -0.00001 -0.00001 -0.00002 2.06971 R38 2.06166 0.00002 -0.00001 0.00006 0.00004 2.06170 R39 2.53227 0.00001 0.00004 -0.00002 0.00002 2.53229 R40 2.05210 0.00003 0.00000 0.00008 0.00008 2.05218 R41 2.86529 -0.00001 -0.00002 -0.00003 -0.00004 2.86525 R42 2.94462 -0.00002 0.00011 -0.00023 -0.00012 2.94451 R43 2.07064 0.00001 0.00002 -0.00002 -0.00001 2.07064 R44 2.05972 -0.00001 -0.00001 0.00000 -0.00001 2.05971 R45 2.06416 0.00000 -0.00002 0.00002 0.00000 2.06416 R46 2.06571 0.00000 0.00002 -0.00001 0.00001 2.06572 R47 2.07176 0.00001 0.00001 0.00000 0.00001 2.07177 R48 2.05770 -0.00006 -0.00008 0.00003 -0.00005 2.05765 R49 2.05946 0.00001 -0.00001 0.00005 0.00004 2.05949 R50 3.45155 -0.00004 0.00025 -0.00062 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0.00002 -0.00009 -0.00037 -0.00045 3.00622 D85 -3.09527 -0.00001 -0.00034 -0.00064 -0.00098 -3.09625 D86 1.03294 0.00001 -0.00031 -0.00027 -0.00059 1.03236 D87 -1.02551 0.00002 -0.00024 -0.00045 -0.00069 -1.02620 D88 -1.17877 -0.00009 -0.00068 -0.00084 -0.00152 -1.18030 D89 2.94944 -0.00007 -0.00066 -0.00048 -0.00113 2.94830 D90 0.89098 -0.00006 -0.00058 -0.00065 -0.00123 0.88975 D91 1.21124 -0.00001 -0.00045 -0.00096 -0.00141 1.20983 D92 -0.85636 -0.00002 -0.00058 -0.00085 -0.00143 -0.85779 D93 -2.99479 -0.00003 -0.00051 -0.00106 -0.00157 -2.99635 D94 -0.91762 0.00001 -0.00028 -0.00087 -0.00114 -0.91876 D95 -2.98522 0.00000 -0.00040 -0.00076 -0.00116 -2.98638 D96 1.15954 -0.00001 -0.00033 -0.00097 -0.00130 1.15824 D97 -2.93407 0.00001 -0.00010 -0.00057 -0.00067 -2.93474 D98 1.28152 0.00000 -0.00023 -0.00047 -0.00069 1.28083 D99 -0.85691 0.00000 -0.00016 -0.00067 -0.00083 -0.85774 D100 -0.94609 -0.00001 -0.00032 -0.00001 -0.00033 -0.94641 D101 -3.09984 0.00000 -0.00022 -0.00006 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-0.00063 -0.00122 1.29687 D120 -2.95927 -0.00003 -0.00041 -0.00077 -0.00118 -2.96045 D121 -3.01331 0.00001 -0.00035 -0.00043 -0.00078 -3.01409 D122 -0.80947 -0.00001 -0.00060 -0.00059 -0.00119 -0.81066 D123 1.21635 0.00000 -0.00041 -0.00073 -0.00114 1.21520 D124 1.24714 0.00000 -0.00038 -0.00039 -0.00077 1.24637 D125 -2.83221 -0.00002 -0.00063 -0.00055 -0.00118 -2.83338 D126 -0.80639 -0.00002 -0.00045 -0.00069 -0.00113 -0.80752 D127 1.45755 0.00000 -0.00017 -0.00269 -0.00286 1.45469 D128 -2.70219 -0.00005 -0.00029 -0.00268 -0.00297 -2.70516 D129 -0.60377 0.00000 -0.00018 -0.00241 -0.00259 -0.60636 D130 -1.81888 0.00003 0.00039 0.00268 0.00307 -1.81581 D131 2.30605 0.00006 0.00059 0.00257 0.00316 2.30922 D132 0.23093 -0.00001 0.00034 0.00236 0.00270 0.23362 D133 -0.86133 0.00002 0.00020 0.00048 0.00068 -0.86065 D134 -2.95940 0.00002 0.00013 0.00080 0.00093 -2.95848 D135 1.31388 0.00002 0.00008 0.00089 0.00097 1.31484 D136 -3.05279 0.00000 0.00018 0.00088 0.00105 -3.05174 D137 1.13232 0.00001 0.00011 0.00119 0.00130 1.13362 D138 -0.87759 0.00001 0.00006 0.00128 0.00134 -0.87625 D139 1.19227 0.00000 0.00005 0.00088 0.00093 1.19320 D140 -0.90580 0.00001 -0.00002 0.00119 0.00117 -0.90463 D141 -2.91571 0.00001 -0.00007 0.00128 0.00121 -2.91450 D142 1.83847 0.00003 0.00092 -0.00134 -0.00042 1.83805 D143 -1.14439 0.00003 0.00042 -0.00067 -0.00026 -1.14465 D144 -2.36988 -0.00001 0.00102 -0.00180 -0.00078 -2.37066 D145 0.93044 -0.00001 0.00052 -0.00113 -0.00061 0.92983 D146 -0.33076 0.00002 0.00103 -0.00162 -0.00058 -0.33134 D147 2.96957 0.00002 0.00053 -0.00095 -0.00041 2.96915 D148 -2.67363 0.00000 -0.00027 -0.00033 -0.00059 -2.67423 D149 0.04738 0.00000 -0.00061 0.00051 -0.00010 0.04728 D150 0.30456 0.00000 0.00025 -0.00101 -0.00076 0.30380 D151 3.02557 0.00001 -0.00009 -0.00017 -0.00027 3.02531 D152 0.59403 0.00002 0.00082 -0.00093 -0.00011 0.59393 D153 -1.47174 0.00000 0.00084 -0.00111 -0.00027 -1.47200 D154 2.73754 0.00000 0.00084 -0.00126 -0.00043 2.73711 D155 -2.18718 0.00000 0.00106 -0.00164 -0.00058 -2.18775 D156 2.03024 -0.00001 0.00109 -0.00183 -0.00074 2.02950 D157 -0.04367 -0.00002 0.00108 -0.00198 -0.00090 -0.04456 D158 -0.03324 -0.00003 -0.00083 0.00106 0.00023 -0.03301 D159 2.08695 -0.00002 -0.00089 0.00122 0.00033 2.08728 D160 -2.11427 -0.00001 -0.00094 0.00138 0.00044 -2.11383 D161 2.02328 -0.00001 -0.00090 0.00135 0.00045 2.02373 D162 -2.13971 0.00000 -0.00097 0.00151 0.00054 -2.13917 D163 -0.05775 0.00001 -0.00101 0.00167 0.00066 -0.05710 D164 -2.18134 0.00000 -0.00083 0.00133 0.00050 -2.18084 D165 -0.06114 0.00001 -0.00089 0.00149 0.00060 -0.06055 D166 2.02081 0.00002 -0.00094 0.00164 0.00071 2.02152 D167 0.87770 0.00002 0.00001 0.00156 0.00157 0.87927 D168 -1.24538 0.00003 0.00010 0.00161 0.00171 -1.24366 D169 2.97388 0.00001 0.00011 0.00137 0.00148 2.97536 D170 -0.79532 -0.00001 0.00027 -0.00002 0.00025 -0.79508 D171 -2.86752 0.00000 0.00025 -0.00001 0.00024 -2.86727 D172 1.29398 -0.00001 0.00026 -0.00014 0.00012 1.29410 D173 1.31376 0.00000 0.00013 0.00017 0.00029 1.31406 D174 -0.75843 0.00001 0.00011 0.00018 0.00028 -0.75814 D175 -2.88011 0.00000 0.00012 0.00004 0.00016 -2.87995 D176 -2.84363 -0.00001 0.00017 0.00007 0.00024 -2.84339 D177 1.36736 0.00000 0.00015 0.00008 0.00024 1.36760 D178 -0.75432 -0.00001 0.00017 -0.00005 0.00012 -0.75421 D179 0.33073 0.00001 -0.00035 -0.00156 -0.00191 0.32882 D180 2.44316 0.00000 -0.00017 -0.00181 -0.00197 2.44118 D181 -1.77753 0.00001 -0.00021 -0.00168 -0.00188 -1.77941 Item Value Threshold Converged? Maximum Force 0.000106 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.016360 0.001800 NO RMS Displacement 0.002346 0.001200 NO Predicted change in Energy=-1.163770D-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 8 0 1.213824 1.233289 -2.020986 2 6 0 2.610216 1.716392 -0.148744 3 6 0 3.643535 0.680504 0.412220 4 6 0 -0.011673 1.267781 1.503277 5 6 0 3.909038 -0.409691 -1.949392 6 6 0 5.020332 -1.440409 0.007931 7 6 0 3.774223 -0.636613 -0.438384 8 6 0 1.276262 1.279166 -0.797165 9 6 0 -0.083750 1.196072 -0.034245 10 6 0 -1.401508 1.172142 2.154989 11 6 0 -2.150331 -0.092332 1.717688 12 6 0 -2.259924 -0.240134 0.182356 13 6 0 -0.850354 -0.112489 -0.489673 14 6 0 -0.045425 -1.440588 -0.216070 15 6 0 1.369408 -1.390880 -0.707337 16 6 0 2.464266 -1.254346 0.053138 17 6 0 2.504478 -1.179596 1.566986 18 6 0 3.275248 0.149648 1.825642 19 1 0 -0.990599 -0.035674 -1.570913 20 6 0 -0.751714 2.508014 -0.550026 21 16 0 -3.009211 -1.906596 -0.225191 22 6 0 -4.739211 -1.363535 -0.007232 23 6 0 -4.920837 -0.090766 -0.822044 24 16 0 -3.489137 1.026405 -0.512103 25 1 0 3.102720 2.278454 -0.946787 26 1 0 2.391599 2.427247 0.656071 27 1 0 4.602136 1.211848 0.441125 28 1 0 0.602544 0.456295 1.889169 29 1 0 0.470021 2.202466 1.810280 30 1 0 3.917228 -1.370981 -2.475278 31 1 0 4.862591 0.087161 -2.159754 32 1 0 3.112636 0.202652 -2.366895 33 1 0 5.063237 -2.389069 -0.537013 34 1 0 5.041422 -1.672062 1.074358 35 1 0 5.930548 -0.877671 -0.225513 36 1 0 -2.002321 2.056954 1.921026 37 1 0 -1.289754 1.157882 3.244810 38 1 0 -3.149592 -0.115109 2.160951 39 1 0 -1.616513 -0.968607 2.102447 40 1 0 -0.577221 -2.245075 -0.735256 41 1 0 -0.076602 -1.685121 0.846720 42 1 0 1.479190 -1.319836 -1.785400 43 1 0 3.052102 -2.036683 1.974589 44 1 0 1.519291 -1.203778 2.032626 45 1 0 2.677574 0.872850 2.385012 46 1 0 4.180456 -0.027747 2.412214 47 1 0 -0.067946 3.348955 -0.385017 48 1 0 -1.674761 2.747315 -0.024347 49 1 0 -0.959069 2.444462 -1.618066 50 1 0 -4.952511 -1.195441 1.051646 51 1 0 -5.382458 -2.169612 -0.371038 52 1 0 -5.829723 0.443928 -0.531410 53 1 0 -4.966920 -0.319308 -1.889250 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4992816 0.1482306 0.1416295 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2530.0249138444 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.9435127485 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000798 0.000040 0.000046 Ang= -0.09 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25895532. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 2936. Iteration 1 A*A^-1 deviation from orthogonality is 1.77D-15 for 1570 1076. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 2936. Iteration 1 A^-1*A deviation from orthogonality is 1.58D-15 for 2695 593. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240690 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000033965 -0.000007378 0.000018595 2 6 0.000029313 -0.000010796 -0.000045279 3 6 -0.000036202 0.000041131 0.000001651 4 6 0.000000939 0.000002914 -0.000029026 5 6 0.000015211 0.000011043 0.000024198 6 6 -0.000014092 -0.000007292 0.000004637 7 6 -0.000035036 -0.000006200 0.000024155 8 6 0.000018590 -0.000039451 -0.000042717 9 6 0.000036722 -0.000002416 0.000011802 10 6 0.000005131 -0.000036407 -0.000033512 11 6 -0.000016161 0.000016079 0.000000991 12 6 0.000004204 -0.000012116 -0.000003997 13 6 -0.000041227 -0.000012477 -0.000004254 14 6 -0.000017246 0.000002148 0.000032960 15 6 -0.000014415 0.000002382 0.000020866 16 6 0.000044757 -0.000006838 0.000000090 17 6 -0.000010358 0.000055531 0.000023925 18 6 -0.000017268 -0.000024552 -0.000019730 19 1 -0.000013206 -0.000005422 0.000007670 20 6 -0.000003770 -0.000009700 0.000007972 21 16 -0.000016340 0.000038731 0.000025550 22 6 0.000045505 0.000026326 0.000009802 23 6 -0.000009365 -0.000058035 0.000019286 24 16 0.000031151 0.000001131 -0.000028642 25 1 0.000021235 0.000001603 0.000000635 26 1 0.000029071 0.000007663 0.000008535 27 1 0.000001477 -0.000003601 -0.000019160 28 1 0.000006153 -0.000017302 -0.000024772 29 1 0.000020708 -0.000003454 -0.000019268 30 1 0.000001645 0.000014095 0.000022735 31 1 -0.000003121 0.000018532 0.000029563 32 1 0.000007631 0.000016989 0.000029503 33 1 -0.000013295 -0.000003307 0.000009468 34 1 -0.000013369 -0.000009859 0.000007089 35 1 -0.000005705 0.000003313 0.000007874 36 1 0.000008745 -0.000014900 -0.000031914 37 1 -0.000001169 -0.000011347 -0.000030196 38 1 -0.000007578 0.000017058 -0.000034459 39 1 -0.000009683 0.000001199 0.000000595 40 1 -0.000012698 -0.000000284 0.000015919 41 1 -0.000003884 0.000003786 -0.000006143 42 1 -0.000005161 0.000012417 0.000030005 43 1 -0.000023388 -0.000005647 0.000006716 44 1 0.000009124 0.000000762 -0.000008153 45 1 0.000000824 -0.000001011 -0.000020928 46 1 -0.000006229 -0.000003691 -0.000019456 47 1 0.000022605 0.000017906 -0.000004422 48 1 0.000022587 0.000013812 -0.000016848 49 1 0.000025557 0.000005566 0.000031197 50 1 0.000004882 -0.000016878 -0.000007829 51 1 -0.000023495 -0.000006955 0.000005259 52 1 -0.000001130 -0.000008685 -0.000013381 53 1 -0.000005213 0.000013887 0.000024843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058035 RMS 0.000019822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060990 RMS 0.000012670 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 3 4 5 6 7 8 9 10 11 12 DE= 4.38D-06 DEPred=-1.16D-06 R=-3.77D+00 Trust test=-3.77D+00 RLast= 1.39D-02 DXMaxT set to 1.57D-01 ITU= -1 1 1 1 -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00230 0.00257 0.00269 0.00295 0.00394 Eigenvalues --- 0.00551 0.00655 0.00755 0.00847 0.01024 Eigenvalues --- 0.01290 0.01595 0.01835 0.01858 0.02030 Eigenvalues --- 0.02325 0.02630 0.02740 0.03052 0.03571 Eigenvalues --- 0.03742 0.04020 0.04073 0.04120 0.04185 Eigenvalues --- 0.04264 0.04405 0.04562 0.04619 0.04814 Eigenvalues --- 0.04870 0.04952 0.05024 0.05050 0.05145 Eigenvalues --- 0.05199 0.05253 0.05331 0.05511 0.05555 Eigenvalues --- 0.05596 0.05645 0.05664 0.05755 0.05835 Eigenvalues --- 0.05937 0.06048 0.06306 0.06557 0.06682 Eigenvalues --- 0.06825 0.07097 0.07332 0.07530 0.07689 Eigenvalues --- 0.08080 0.08123 0.08244 0.08350 0.08389 Eigenvalues --- 0.08504 0.08914 0.09365 0.09549 0.09777 Eigenvalues --- 0.10088 0.10214 0.10577 0.10700 0.10977 Eigenvalues --- 0.11042 0.11115 0.11790 0.12011 0.12512 Eigenvalues --- 0.12812 0.14924 0.15192 0.15644 0.15786 Eigenvalues --- 0.15892 0.15967 0.15999 0.16001 0.16010 Eigenvalues --- 0.16034 0.16075 0.16342 0.16816 0.17095 Eigenvalues --- 0.18270 0.20060 0.20205 0.20531 0.20849 Eigenvalues --- 0.21289 0.21721 0.23136 0.23934 0.24401 Eigenvalues --- 0.24790 0.24893 0.25161 0.26066 0.26364 Eigenvalues --- 0.26552 0.26904 0.27067 0.27487 0.27622 Eigenvalues --- 0.27679 0.28433 0.28814 0.28941 0.29310 Eigenvalues --- 0.30049 0.30163 0.30896 0.31181 0.32295 Eigenvalues --- 0.33469 0.33552 0.33622 0.33831 0.33849 Eigenvalues --- 0.33862 0.33908 0.33984 0.34001 0.34029 Eigenvalues --- 0.34043 0.34051 0.34069 0.34082 0.34087 Eigenvalues --- 0.34108 0.34151 0.34179 0.34223 0.34307 Eigenvalues --- 0.34323 0.34350 0.34427 0.34499 0.34554 Eigenvalues --- 0.34798 0.34942 0.35044 0.35467 0.36679 Eigenvalues --- 0.40568 0.54728 0.86462 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.47557406D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63030 0.24998 0.09587 0.01962 0.00423 Iteration 1 RMS(Cart)= 0.00051202 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31732 -0.00005 -0.00001 -0.00005 -0.00006 2.31726 R2 2.96120 0.00006 0.00000 0.00012 0.00012 2.96132 R3 2.92209 0.00003 -0.00001 0.00007 0.00007 2.92215 R4 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R5 2.07081 -0.00002 0.00001 -0.00004 -0.00004 2.07077 R6 2.97318 0.00003 0.00013 -0.00008 0.00005 2.97324 R7 2.93681 0.00000 0.00001 0.00002 0.00004 2.93685 R8 2.07188 0.00001 0.00001 0.00001 0.00002 2.07190 R9 2.91184 -0.00004 -0.00007 -0.00001 -0.00008 2.91176 R10 2.90644 0.00001 0.00007 -0.00006 0.00001 2.90645 R11 2.05684 -0.00002 0.00001 -0.00001 0.00000 2.05684 R12 2.07002 0.00000 -0.00004 0.00004 0.00000 2.07002 R13 2.89863 -0.00001 -0.00002 -0.00004 -0.00005 2.89858 R14 2.07070 0.00000 0.00001 -0.00001 0.00000 2.07070 R15 2.07042 0.00000 -0.00001 0.00001 -0.00001 2.07041 R16 2.05583 -0.00001 0.00000 0.00000 0.00000 2.05583 R17 2.92637 -0.00003 -0.00002 -0.00005 -0.00007 2.92631 R18 2.06902 0.00000 0.00000 -0.00001 -0.00001 2.06901 R19 2.06264 0.00000 -0.00001 0.00000 -0.00001 2.06263 R20 2.06980 0.00000 -0.00001 0.00001 0.00000 2.06980 R21 2.89022 0.00000 0.00001 -0.00008 -0.00007 2.89015 R22 2.95099 0.00000 0.00007 -0.00009 -0.00001 2.95098 R23 2.99236 0.00001 0.00001 -0.00006 -0.00004 2.99231 R24 2.94785 -0.00004 -0.00005 -0.00006 -0.00011 2.94774 R25 2.89743 0.00002 0.00005 0.00000 0.00005 2.89748 R26 2.06889 0.00001 0.00002 0.00000 0.00002 2.06891 R27 2.07044 0.00000 0.00000 -0.00001 -0.00001 2.07043 R28 2.92212 0.00002 0.00005 0.00000 0.00005 2.92217 R29 2.06623 -0.00003 -0.00004 -0.00001 -0.00006 2.06617 R30 2.07083 0.00001 0.00001 0.00002 0.00003 2.07086 R31 2.96079 -0.00003 -0.00015 0.00008 -0.00007 2.96072 R32 3.53769 0.00003 0.00008 -0.00001 0.00007 3.53775 R33 3.58419 0.00003 0.00018 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D123 1.21520 0.00000 0.00022 0.00003 0.00024 1.21545 D124 1.24637 0.00001 0.00012 0.00005 0.00018 1.24655 D125 -2.83338 0.00003 0.00015 0.00023 0.00038 -2.83301 D126 -0.80752 0.00002 0.00022 0.00010 0.00032 -0.80720 D127 1.45469 0.00003 0.00087 -0.00030 0.00058 1.45527 D128 -2.70516 0.00001 0.00086 -0.00046 0.00040 -2.70476 D129 -0.60636 0.00000 0.00076 -0.00050 0.00027 -0.60609 D130 -1.81581 -0.00002 -0.00081 0.00056 -0.00026 -1.81606 D131 2.30922 -0.00001 -0.00076 0.00060 -0.00016 2.30905 D132 0.23362 0.00001 -0.00069 0.00069 0.00000 0.23362 D133 -0.86065 -0.00001 -0.00022 0.00008 -0.00014 -0.86079 D134 -2.95848 0.00000 -0.00034 0.00022 -0.00012 -2.95860 D135 1.31484 0.00000 -0.00037 0.00026 -0.00012 1.31473 D136 -3.05174 -0.00002 -0.00036 0.00007 -0.00028 -3.05202 D137 1.13362 -0.00002 -0.00047 0.00021 -0.00026 1.13336 D138 -0.87625 -0.00002 -0.00051 0.00025 -0.00026 -0.87650 D139 1.19320 0.00000 -0.00037 0.00024 -0.00012 1.19308 D140 -0.90463 0.00000 -0.00049 0.00039 -0.00010 -0.90473 D141 -2.91450 0.00000 -0.00052 0.00042 -0.00010 -2.91459 D142 1.83805 0.00000 0.00055 -0.00035 0.00020 1.83825 D143 -1.14465 0.00001 0.00028 -0.00001 0.00027 -1.14437 D144 -2.37066 -0.00001 0.00072 -0.00062 0.00010 -2.37056 D145 0.92983 0.00000 0.00045 -0.00028 0.00017 0.93000 D146 -0.33134 -0.00001 0.00065 -0.00050 0.00016 -0.33118 D147 2.96915 0.00000 0.00039 -0.00016 0.00023 2.96939 D148 -2.67423 0.00002 0.00014 0.00026 0.00039 -2.67383 D149 0.04728 0.00002 -0.00018 0.00039 0.00021 0.04749 D150 0.30380 0.00001 0.00041 -0.00009 0.00032 0.30412 D151 3.02531 0.00001 0.00009 0.00005 0.00014 3.02544 D152 0.59393 0.00002 0.00034 0.00020 0.00054 0.59447 D153 -1.47200 0.00000 0.00042 -0.00008 0.00034 -1.47167 D154 2.73711 0.00001 0.00048 -0.00009 0.00040 2.73751 D155 -2.18775 0.00001 0.00062 0.00003 0.00065 -2.18711 D156 2.02950 0.00000 0.00070 -0.00026 0.00044 2.02994 D157 -0.04456 0.00001 0.00076 -0.00026 0.00050 -0.04406 D158 -0.03301 -0.00001 -0.00039 -0.00028 -0.00068 -0.03369 D159 2.08728 -0.00001 -0.00047 -0.00013 -0.00060 2.08669 D160 -2.11383 0.00000 -0.00053 -0.00003 -0.00056 -2.11439 D161 2.02373 0.00000 -0.00051 0.00003 -0.00049 2.02324 D162 -2.13917 0.00000 -0.00059 0.00018 -0.00041 -2.13957 D163 -0.05710 0.00001 -0.00065 0.00028 -0.00037 -0.05746 D164 -2.18084 0.00001 -0.00050 0.00012 -0.00039 -2.18122 D165 -0.06055 0.00001 -0.00058 0.00028 -0.00030 -0.06085 D166 2.02152 0.00001 -0.00064 0.00037 -0.00027 2.02126 D167 0.87927 -0.00001 -0.00055 0.00009 -0.00046 0.87881 D168 -1.24366 0.00000 -0.00057 0.00015 -0.00042 -1.24408 D169 2.97536 0.00000 -0.00047 0.00012 -0.00035 2.97500 D170 -0.79508 0.00003 0.00011 0.00043 0.00053 -0.79454 D171 -2.86727 0.00001 0.00009 0.00038 0.00047 -2.86681 D172 1.29410 0.00001 0.00014 0.00029 0.00043 1.29453 D173 1.31406 0.00002 0.00004 0.00055 0.00059 1.31465 D174 -0.75814 0.00001 0.00002 0.00051 0.00053 -0.75762 D175 -2.87995 0.00000 0.00008 0.00041 0.00049 -2.87946 D176 -2.84339 0.00000 0.00007 0.00029 0.00036 -2.84303 D177 1.36760 -0.00001 0.00005 0.00024 0.00029 1.36789 D178 -0.75421 -0.00001 0.00010 0.00015 0.00025 -0.75396 D179 0.32882 -0.00002 0.00040 -0.00074 -0.00034 0.32848 D180 2.44118 0.00000 0.00050 -0.00071 -0.00020 2.44098 D181 -1.77941 0.00001 0.00046 -0.00065 -0.00019 -1.77960 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002460 0.001800 NO RMS Displacement 0.000512 0.001200 YES Predicted change in Energy=-2.779812D-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 8 0 1.213431 1.234500 -2.020869 2 6 0 2.610272 1.716519 -0.148626 3 6 0 3.643353 0.680308 0.412356 4 6 0 -0.011552 1.268070 1.503497 5 6 0 3.909004 -0.409410 -1.949489 6 6 0 5.020238 -1.440431 0.007600 7 6 0 3.774121 -0.636632 -0.438561 8 6 0 1.276095 1.279883 -0.797071 9 6 0 -0.083777 1.196293 -0.033971 10 6 0 -1.401445 1.172489 2.155102 11 6 0 -2.150089 -0.092172 1.717944 12 6 0 -2.259856 -0.240075 0.182606 13 6 0 -0.850322 -0.112281 -0.489384 14 6 0 -0.045480 -1.440484 -0.215998 15 6 0 1.369252 -1.390879 -0.707574 16 6 0 2.464268 -1.254690 0.052718 17 6 0 2.504763 -1.180562 1.566577 18 6 0 3.274803 0.149100 1.825600 19 1 0 -0.990693 -0.035309 -1.570579 20 6 0 -0.752064 2.508094 -0.549518 21 16 0 -3.008733 -1.906750 -0.224982 22 6 0 -4.739009 -1.364104 -0.007890 23 6 0 -4.920770 -0.091105 -0.822373 24 16 0 -3.489186 1.026244 -0.512150 25 1 0 3.102926 2.278556 -0.946590 26 1 0 2.391876 2.427231 0.656349 27 1 0 4.601969 1.211633 0.441550 28 1 0 0.602660 0.456567 1.889363 29 1 0 0.470195 2.202761 1.810397 30 1 0 3.917302 -1.370582 -2.475592 31 1 0 4.862582 0.087503 -2.159578 32 1 0 3.112587 0.203001 -2.366856 33 1 0 5.063544 -2.388602 -0.538153 34 1 0 5.040896 -1.672986 1.073835 35 1 0 5.930417 -0.877287 -0.225016 36 1 0 -2.002297 2.057229 1.920926 37 1 0 -1.289771 1.158437 3.244929 38 1 0 -3.149266 -0.115073 2.161316 39 1 0 -1.616081 -0.968369 2.102658 40 1 0 -0.577531 -2.244821 -0.735155 41 1 0 -0.076461 -1.685102 0.846770 42 1 0 1.478830 -1.319525 -1.785635 43 1 0 3.052803 -2.037556 1.973828 44 1 0 1.519591 -1.205417 2.032193 45 1 0 2.676659 0.871977 2.384878 46 1 0 4.179957 -0.027910 2.412369 47 1 0 -0.067844 3.348896 -0.385648 48 1 0 -1.674434 2.747815 -0.022885 49 1 0 -0.960666 2.444001 -1.617275 50 1 0 -4.952953 -1.196304 1.050890 51 1 0 -5.381912 -2.170234 -0.372180 52 1 0 -5.829742 0.443457 -0.531722 53 1 0 -4.966692 -0.319480 -1.889603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991966 0.1482399 0.1416313 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9972409387 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.9158431173 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000066 -0.000006 -0.000015 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= 25877907. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 2933. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2912 125. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2933. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 2933 2845. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240664 A.U. after 6 cycles NFock= 6 Conv=0.72D-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 8 0.000001826 0.000013686 0.000010534 2 6 0.000028335 -0.000010818 -0.000018552 3 6 -0.000001356 0.000002782 0.000006163 4 6 0.000007741 -0.000000534 -0.000014548 5 6 0.000005869 0.000010272 0.000014529 6 6 -0.000012732 0.000004450 0.000002535 7 6 -0.000012697 -0.000001645 0.000017181 8 6 0.000010778 0.000010726 0.000027026 9 6 0.000021745 -0.000001546 0.000002826 10 6 0.000000346 -0.000012394 -0.000017001 11 6 -0.000005919 -0.000005441 -0.000006878 12 6 -0.000004675 -0.000011191 -0.000007744 13 6 -0.000021998 0.000004649 0.000000732 14 6 -0.000000531 0.000007893 0.000014547 15 6 -0.000014735 -0.000003860 0.000005702 16 6 0.000003550 0.000014040 -0.000010065 17 6 -0.000030870 -0.000013014 0.000003817 18 6 -0.000000949 0.000007693 -0.000007587 19 1 0.000005746 0.000005825 0.000004128 20 6 0.000014101 -0.000009166 -0.000016055 21 16 -0.000021977 -0.000010081 0.000017720 22 6 0.000007577 0.000011858 0.000001890 23 6 0.000002035 -0.000016914 0.000012115 24 16 0.000013858 0.000006657 0.000000303 25 1 0.000017607 0.000005469 -0.000000412 26 1 0.000017921 -0.000002166 -0.000006656 27 1 0.000005891 -0.000004467 -0.000008381 28 1 -0.000000979 -0.000009805 -0.000010923 29 1 0.000015696 -0.000006302 -0.000016198 30 1 -0.000001560 0.000007908 0.000022763 31 1 0.000007656 0.000009590 0.000019467 32 1 0.000014812 0.000012131 0.000021410 33 1 -0.000015204 0.000006050 0.000015591 34 1 -0.000014276 -0.000000577 -0.000000344 35 1 -0.000005059 0.000004249 0.000009817 36 1 0.000007024 -0.000007591 -0.000018241 37 1 -0.000003311 -0.000013341 -0.000024571 38 1 -0.000010951 -0.000001873 -0.000018637 39 1 -0.000013817 -0.000007144 -0.000008343 40 1 -0.000012133 0.000009835 0.000013733 41 1 -0.000006600 0.000001461 -0.000006332 42 1 -0.000002898 0.000005907 0.000017496 43 1 -0.000024234 -0.000009737 -0.000005643 44 1 -0.000016525 -0.000007584 -0.000005220 45 1 0.000003439 0.000002128 -0.000014035 46 1 -0.000010648 -0.000000665 -0.000012510 47 1 0.000024681 -0.000005102 -0.000007056 48 1 0.000024986 -0.000002208 -0.000014178 49 1 0.000022095 0.000006147 0.000002884 50 1 -0.000009667 -0.000004735 -0.000002040 51 1 -0.000017784 -0.000001001 0.000004993 52 1 0.000004388 0.000002758 -0.000002406 53 1 0.000004386 0.000006741 0.000010652 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030870 RMS 0.000011669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000025891 RMS 0.000004691 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 3 4 5 6 7 8 9 10 11 12 13 DE= 2.52D-07 DEPred=-2.78D-07 R=-9.07D-01 Trust test=-9.07D-01 RLast= 6.17D-03 DXMaxT set to 7.84D-02 ITU= -1 -1 1 1 1 -1 1 -1 0 0 0 1 0 Eigenvalues --- 0.00229 0.00259 0.00273 0.00295 0.00424 Eigenvalues --- 0.00544 0.00655 0.00776 0.00848 0.01021 Eigenvalues --- 0.01291 0.01613 0.01824 0.01934 0.02064 Eigenvalues --- 0.02408 0.02631 0.02757 0.03050 0.03592 Eigenvalues --- 0.03752 0.04020 0.04073 0.04182 0.04234 Eigenvalues --- 0.04296 0.04421 0.04550 0.04659 0.04803 Eigenvalues --- 0.04874 0.04939 0.05001 0.05046 0.05142 Eigenvalues --- 0.05199 0.05259 0.05346 0.05514 0.05546 Eigenvalues --- 0.05594 0.05648 0.05659 0.05722 0.05842 Eigenvalues --- 0.05918 0.06030 0.06297 0.06555 0.06676 Eigenvalues --- 0.06781 0.07093 0.07332 0.07499 0.07693 Eigenvalues --- 0.08082 0.08140 0.08244 0.08341 0.08425 Eigenvalues --- 0.08493 0.08783 0.09497 0.09610 0.09787 Eigenvalues --- 0.10020 0.10202 0.10553 0.10719 0.10962 Eigenvalues --- 0.11113 0.11185 0.11811 0.12038 0.12489 Eigenvalues --- 0.12860 0.14945 0.15218 0.15672 0.15804 Eigenvalues --- 0.15898 0.15959 0.15998 0.16001 0.16012 Eigenvalues --- 0.16034 0.16064 0.16236 0.16816 0.17077 Eigenvalues --- 0.18306 0.20035 0.20158 0.20585 0.20940 Eigenvalues --- 0.21121 0.21858 0.23133 0.23858 0.24316 Eigenvalues --- 0.24789 0.24907 0.25168 0.26102 0.26544 Eigenvalues --- 0.26621 0.26936 0.27152 0.27492 0.27574 Eigenvalues --- 0.27805 0.28572 0.28898 0.29170 0.29296 Eigenvalues --- 0.29958 0.30374 0.30976 0.31149 0.32222 Eigenvalues --- 0.33486 0.33595 0.33629 0.33815 0.33844 Eigenvalues --- 0.33849 0.33867 0.33986 0.34010 0.34032 Eigenvalues --- 0.34042 0.34057 0.34069 0.34082 0.34089 Eigenvalues --- 0.34109 0.34155 0.34190 0.34226 0.34300 Eigenvalues --- 0.34327 0.34363 0.34366 0.34549 0.34560 Eigenvalues --- 0.34788 0.34949 0.35072 0.35392 0.36563 Eigenvalues --- 0.40699 0.54746 0.86101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-2.09150357D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.71148 0.16051 0.08037 0.03818 0.00946 Iteration 1 RMS(Cart)= 0.00023182 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31726 -0.00001 0.00001 -0.00002 -0.00001 2.31725 R2 2.96132 0.00001 -0.00004 0.00007 0.00003 2.96136 R3 2.92215 0.00000 -0.00002 0.00003 0.00000 2.92216 R4 2.06607 0.00000 0.00000 0.00000 0.00001 2.06607 R5 2.07077 0.00000 0.00001 -0.00003 -0.00001 2.07076 R6 2.97324 0.00000 0.00003 -0.00005 -0.00002 2.97322 R7 2.93685 0.00000 -0.00001 -0.00001 -0.00001 2.93684 R8 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R9 2.91176 0.00000 0.00000 -0.00003 -0.00003 2.91173 R10 2.90645 0.00001 0.00002 -0.00002 0.00001 2.90646 R11 2.05684 0.00000 0.00000 -0.00001 0.00000 2.05684 R12 2.07002 0.00000 -0.00001 0.00001 -0.00001 2.07001 R13 2.89858 0.00001 0.00001 0.00000 0.00001 2.89859 R14 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R15 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-0.00015 0.00011 -0.00004 -2.91463 D142 1.83825 0.00000 0.00014 -0.00013 0.00001 1.83826 D143 -1.14437 0.00000 0.00001 -0.00016 -0.00015 -1.14452 D144 -2.37056 0.00001 0.00024 -0.00018 0.00006 -2.37050 D145 0.93000 0.00000 0.00011 -0.00021 -0.00010 0.92990 D146 -0.33118 0.00000 0.00020 -0.00017 0.00003 -0.33115 D147 2.96939 0.00000 0.00007 -0.00020 -0.00013 2.96926 D148 -2.67383 -0.00001 -0.00008 -0.00012 -0.00020 -2.67403 D149 0.04749 -0.00001 -0.00015 -0.00006 -0.00020 0.04729 D150 0.30412 0.00000 0.00005 -0.00009 -0.00003 0.30409 D151 3.02544 0.00000 -0.00002 -0.00002 -0.00004 3.02540 D152 0.59447 0.00000 -0.00003 -0.00030 -0.00033 0.59414 D153 -1.47167 0.00000 0.00006 -0.00038 -0.00032 -1.47199 D154 2.73751 0.00000 0.00006 -0.00037 -0.00031 2.73720 D155 -2.18711 0.00000 0.00005 -0.00037 -0.00032 -2.18743 D156 2.02994 0.00000 0.00014 -0.00045 -0.00032 2.02963 D157 -0.04406 0.00000 0.00014 -0.00044 -0.00030 -0.04437 D158 -0.03369 0.00001 0.00004 0.00040 0.00044 -0.03325 D159 2.08669 0.00000 -0.00001 0.00041 0.00040 2.08709 D160 -2.11439 0.00000 -0.00005 0.00045 0.00041 -2.11398 D161 2.02324 0.00000 -0.00006 0.00049 0.00044 2.02368 D162 -2.13957 0.00000 -0.00011 0.00051 0.00040 -2.13917 D163 -0.05746 0.00000 -0.00014 0.00055 0.00041 -0.05706 D164 -2.18122 0.00000 -0.00008 0.00051 0.00043 -2.18080 D165 -0.06085 0.00000 -0.00013 0.00052 0.00039 -0.06046 D166 2.02126 0.00000 -0.00017 0.00056 0.00040 2.02165 D167 0.87881 0.00000 -0.00006 -0.00021 -0.00026 0.87854 D168 -1.24408 0.00000 -0.00008 -0.00020 -0.00027 -1.24435 D169 2.97500 0.00000 -0.00006 -0.00017 -0.00022 2.97478 D170 -0.79454 0.00001 -0.00009 0.00041 0.00032 -0.79423 D171 -2.86681 0.00000 -0.00008 0.00036 0.00028 -2.86653 D172 1.29453 0.00000 -0.00005 0.00031 0.00026 1.29479 D173 1.31465 0.00000 -0.00013 0.00047 0.00034 1.31499 D174 -0.75762 0.00000 -0.00012 0.00043 0.00030 -0.75731 D175 -2.87946 0.00000 -0.00009 0.00038 0.00028 -2.87918 D176 -2.84303 0.00000 -0.00005 0.00027 0.00021 -2.84282 D177 1.36789 0.00000 -0.00005 0.00022 0.00018 1.36807 D178 -0.75396 0.00000 -0.00002 0.00017 0.00016 -0.75380 D179 0.32848 0.00000 0.00020 -0.00039 -0.00019 0.32829 D180 2.44098 0.00000 0.00020 -0.00036 -0.00015 2.44082 D181 -1.77960 0.00000 0.00018 -0.00034 -0.00016 -1.77976 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001653 0.001800 YES RMS Displacement 0.000232 0.001200 YES Predicted change in Energy=-4.795909D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2262 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5671 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5463 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0958 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5734 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5408 -DE/DX = 0.0 ! ! R10 R(4,10) 1.538 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0884 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0954 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0958 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5485 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0949 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0915 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0953 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5294 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5616 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5835 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5599 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5333 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0948 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0956 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5463 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0934 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0959 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5667 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8721 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8967 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5769 -DE/DX = 0.0 ! ! R35 R(13,19) 1.093 -DE/DX = 0.0 ! ! R36 R(14,15) 1.4985 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0952 -DE/DX = 0.0 ! ! R38 R(14,41) 1.091 -DE/DX = 0.0 ! ! R39 R(15,16) 1.34 -DE/DX = 0.0 ! ! R40 R(15,42) 1.086 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5162 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5582 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0957 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0899 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0923 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0931 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0963 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0888 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0898 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8263 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5222 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0931 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0936 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8423 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0924 -DE/DX = 0.0 ! ! A1 A(3,2,8) 122.1542 -DE/DX = 0.0 ! ! A2 A(3,2,25) 107.7064 -DE/DX = 0.0 ! ! A3 A(3,2,26) 107.2944 -DE/DX = 0.0 ! ! A4 A(8,2,25) 103.1721 -DE/DX = 0.0 ! ! A5 A(8,2,26) 108.6162 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0104 -DE/DX = 0.0 ! ! A7 A(2,3,7) 114.4979 -DE/DX = 0.0 ! ! A8 A(2,3,18) 113.2794 -DE/DX = 0.0 ! ! A9 A(2,3,27) 105.3958 -DE/DX = 0.0 ! ! A10 A(7,3,18) 103.0271 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.3258 -DE/DX = 0.0 ! ! A12 A(18,3,27) 110.4121 -DE/DX = 0.0 ! ! A13 A(9,4,10) 112.1779 -DE/DX = 0.0 ! ! A14 A(9,4,28) 110.2099 -DE/DX = 0.0 ! ! A15 A(9,4,29) 109.872 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.266 -DE/DX = 0.0 ! ! A17 A(10,4,29) 109.3757 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.779 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.1006 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.4274 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.3861 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4084 -DE/DX = 0.0 ! ! A23 A(30,5,32) 108.3687 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.9557 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.7388 -DE/DX = 0.0 ! ! A26 A(7,6,34) 114.0336 -DE/DX = 0.0 ! ! A27 A(7,6,35) 109.9156 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.5576 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8501 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.5345 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.5857 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.2143 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.3562 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.8544 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.8463 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.7602 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.2324 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.1813 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.1625 -DE/DX = 0.0 ! ! A40 A(4,9,8) 116.3778 -DE/DX = 0.0 ! ! A41 A(4,9,13) 110.3751 -DE/DX = 0.0 ! ! A42 A(4,9,20) 108.1008 -DE/DX = 0.0 ! ! A43 A(8,9,13) 108.9809 -DE/DX = 0.0 ! ! A44 A(8,9,20) 99.5878 -DE/DX = 0.0 ! ! A45 A(13,9,20) 113.1114 -DE/DX = 0.0 ! ! A46 A(4,10,11) 111.8206 -DE/DX = 0.0 ! ! A47 A(4,10,36) 110.8006 -DE/DX = 0.0 ! ! A48 A(4,10,37) 109.2754 -DE/DX = 0.0 ! ! A49 A(11,10,36) 109.7301 -DE/DX = 0.0 ! ! A50 A(11,10,37) 108.832 -DE/DX = 0.0 ! ! A51 A(36,10,37) 106.2046 -DE/DX = 0.0 ! ! A52 A(10,11,12) 113.3679 -DE/DX = 0.0 ! ! A53 A(10,11,38) 110.3564 -DE/DX = 0.0 ! ! A54 A(10,11,39) 108.7511 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.6182 -DE/DX = 0.0 ! ! A56 A(12,11,39) 107.8593 -DE/DX = 0.0 ! ! A57 A(38,11,39) 106.6313 -DE/DX = 0.0 ! ! A58 A(11,12,13) 110.7439 -DE/DX = 0.0 ! ! A59 A(11,12,21) 109.2514 -DE/DX = 0.0 ! ! A60 A(11,12,24) 110.2329 -DE/DX = 0.0 ! ! A61 A(13,12,21) 109.8231 -DE/DX = 0.0 ! ! A62 A(13,12,24) 111.8105 -DE/DX = 0.0 ! ! A63 A(21,12,24) 104.7951 -DE/DX = 0.0 ! ! A64 A(9,13,12) 112.307 -DE/DX = 0.0 ! ! A65 A(9,13,14) 113.5234 -DE/DX = 0.0 ! ! A66 A(9,13,19) 106.7668 -DE/DX = 0.0 ! ! A67 A(12,13,14) 108.4283 -DE/DX = 0.0 ! ! A68 A(12,13,19) 108.3297 -DE/DX = 0.0 ! ! A69 A(14,13,19) 107.2394 -DE/DX = 0.0 ! ! A70 A(13,14,15) 113.397 -DE/DX = 0.0 ! ! A71 A(13,14,40) 106.765 -DE/DX = 0.0 ! ! A72 A(13,14,41) 110.0746 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.1132 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.7189 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4566 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.0658 -DE/DX = 0.0 ! ! A77 A(14,15,42) 115.0299 -DE/DX = 0.0 ! ! A78 A(16,15,42) 118.3016 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.9644 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.1464 -DE/DX = 0.0 ! ! A81 A(15,16,17) 126.3906 -DE/DX = 0.0 ! ! A82 A(16,17,18) 102.7612 -DE/DX = 0.0 ! ! A83 A(16,17,43) 110.2558 -DE/DX = 0.0 ! ! A84 A(16,17,44) 113.6578 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.0048 -DE/DX = 0.0 ! ! A86 A(18,17,44) 113.2736 -DE/DX = 0.0 ! ! A87 A(43,17,44) 105.99 -DE/DX = 0.0 ! ! A88 A(3,18,17) 104.9337 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.6701 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.3105 -DE/DX = 0.0 ! ! A91 A(17,18,45) 112.2855 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.1155 -DE/DX = 0.0 ! ! A93 A(45,18,46) 106.6041 -DE/DX = 0.0 ! ! A94 A(9,20,47) 109.1579 -DE/DX = 0.0 ! ! A95 A(9,20,48) 112.8435 -DE/DX = 0.0 ! ! A96 A(9,20,49) 110.8767 -DE/DX = 0.0 ! ! A97 A(47,20,48) 106.7107 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.1197 -DE/DX = 0.0 ! ! A99 A(48,20,49) 108.9457 -DE/DX = 0.0 ! ! A100 A(12,21,22) 95.082 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.3385 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.253 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.3588 -DE/DX = 0.0 ! ! A104 A(23,22,50) 111.5013 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.5952 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.7082 -DE/DX = 0.0 ! ! A107 A(22,23,24) 108.9248 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.4544 -DE/DX = 0.0 ! ! A109 A(22,23,53) 110.6681 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.7336 -DE/DX = 0.0 ! ! A111 A(24,23,53) 108.9036 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.0773 -DE/DX = 0.0 ! ! A113 A(12,24,23) 99.2302 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 37.389 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -80.3679 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) 158.8158 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -81.5084 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) 160.7348 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 39.9185 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) 163.5914 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 45.8346 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -74.9817 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -98.848 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 95.3162 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) 22.2207 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) -143.6151 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) 135.5411 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) -30.2946 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 46.9247 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 167.4716 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -75.8746 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 170.3752 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -69.0779 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 47.5759 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -71.7554 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 48.7916 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 165.4453 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 94.9842 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -26.9065 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -145.2619 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -29.2709 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -151.1616 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 90.483 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -147.0797 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 91.0296 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -27.3258 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -179.813 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -54.9602 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 69.2283 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) -59.0999 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) 65.7529 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -170.0586 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 58.297 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) -176.8502 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -52.6617 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) 55.5656 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) -67.1927 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) 176.1213 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) -66.2645 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) 170.9771 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) 54.2912 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 177.7384 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) 54.9801 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) -61.7058 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.6684 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 61.9437 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -65.3867 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 66.4989 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -55.889 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 176.7806 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -54.0766 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -176.4645 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.2051 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 175.9261 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -58.9874 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 70.7163 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 55.2006 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -179.7129 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -50.0093 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -65.6248 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 59.4617 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -170.8347 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 109.2208 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -50.7847 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -11.831 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -171.8365 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -136.2165 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 63.778 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) -179.368 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) 55.0725 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -63.5522 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -13.2687 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) -138.8282 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 102.5471 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) 53.6415 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -69.8111 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 172.2372 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) -177.3867 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) 59.1607 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -58.791 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -67.6136 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 168.9338 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) 50.9821 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 69.3881 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -49.079 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -171.6078 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -52.5671 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -171.0341 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 66.437 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) -168.0812 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 73.4517 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -49.0771 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) -54.243 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -177.6394 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) 65.7231 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) 69.1225 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) -54.2739 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -170.9115 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -175.0568 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 61.5468 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) -55.0907 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) 52.3196 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 173.4092 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -71.9453 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) 176.1201 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -62.7903 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 51.8552 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) -68.1531 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) 52.9366 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 167.582 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) -51.9376 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 74.321 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -169.609 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -172.6886 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) -46.43 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 69.6401 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 71.422 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -162.3194 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) -46.2493 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 83.3808 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -154.9714 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -34.7267 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -104.0528 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 132.2991 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 13.3857 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -49.3196 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) -169.5151 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) 75.3283 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -174.8679 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) 64.9366 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) -50.22 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 68.3582 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -51.8373 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -166.9939 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 105.3238 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -65.5677 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -135.8231 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 53.2853 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -18.9751 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 170.1333 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -153.1994 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 2.7209 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 17.4248 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 173.3451 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 34.0605 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -84.3204 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 156.8477 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -125.312 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 116.3071 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -2.5247 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) -1.9301 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 119.5584 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -121.1456 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 115.9231 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -122.5885 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) -3.2924 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -124.975 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) -3.4865 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 115.8096 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) 50.352 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) -71.2806 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) 170.4551 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) -45.5239 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) -164.2558 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) 74.1713 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) 75.3237 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) -43.4082 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) -164.981 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) -162.8937 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) 78.3744 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) -43.1985 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) 18.8207 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) 139.8578 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) -101.9635 -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 8 0 1.213431 1.234500 -2.020869 2 6 0 2.610272 1.716519 -0.148626 3 6 0 3.643353 0.680308 0.412356 4 6 0 -0.011552 1.268070 1.503497 5 6 0 3.909004 -0.409410 -1.949489 6 6 0 5.020238 -1.440431 0.007600 7 6 0 3.774121 -0.636632 -0.438561 8 6 0 1.276095 1.279883 -0.797071 9 6 0 -0.083777 1.196293 -0.033971 10 6 0 -1.401445 1.172489 2.155102 11 6 0 -2.150089 -0.092172 1.717944 12 6 0 -2.259856 -0.240075 0.182606 13 6 0 -0.850322 -0.112281 -0.489384 14 6 0 -0.045480 -1.440484 -0.215998 15 6 0 1.369252 -1.390879 -0.707574 16 6 0 2.464268 -1.254690 0.052718 17 6 0 2.504763 -1.180562 1.566577 18 6 0 3.274803 0.149100 1.825600 19 1 0 -0.990693 -0.035309 -1.570579 20 6 0 -0.752064 2.508094 -0.549518 21 16 0 -3.008733 -1.906750 -0.224982 22 6 0 -4.739009 -1.364104 -0.007890 23 6 0 -4.920770 -0.091105 -0.822373 24 16 0 -3.489186 1.026244 -0.512150 25 1 0 3.102926 2.278556 -0.946590 26 1 0 2.391876 2.427231 0.656349 27 1 0 4.601969 1.211633 0.441550 28 1 0 0.602660 0.456567 1.889363 29 1 0 0.470195 2.202761 1.810397 30 1 0 3.917302 -1.370582 -2.475592 31 1 0 4.862582 0.087503 -2.159578 32 1 0 3.112587 0.203001 -2.366856 33 1 0 5.063544 -2.388602 -0.538153 34 1 0 5.040896 -1.672986 1.073835 35 1 0 5.930417 -0.877287 -0.225016 36 1 0 -2.002297 2.057229 1.920926 37 1 0 -1.289771 1.158437 3.244929 38 1 0 -3.149266 -0.115073 2.161316 39 1 0 -1.616081 -0.968369 2.102658 40 1 0 -0.577531 -2.244821 -0.735155 41 1 0 -0.076461 -1.685102 0.846770 42 1 0 1.478830 -1.319525 -1.785635 43 1 0 3.052803 -2.037556 1.973828 44 1 0 1.519591 -1.205417 2.032193 45 1 0 2.676659 0.871977 2.384878 46 1 0 4.179957 -0.027910 2.412369 47 1 0 -0.067844 3.348896 -0.385648 48 1 0 -1.674434 2.747815 -0.022885 49 1 0 -0.960666 2.444001 -1.617275 50 1 0 -4.952953 -1.196304 1.050890 51 1 0 -5.381912 -2.170234 -0.372180 52 1 0 -5.829742 0.443457 -0.531722 53 1 0 -4.966692 -0.319480 -1.889603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991966 0.1482399 0.1416313 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87765 -88.87222 -19.13051 -10.27544 -10.25838 Alpha occ. eigenvalues -- -10.22373 -10.22045 -10.20880 -10.20653 -10.19796 Alpha occ. eigenvalues -- -10.19715 -10.18979 -10.18880 -10.18799 -10.18657 Alpha occ. eigenvalues -- -10.18339 -10.18231 -10.18188 -10.18121 -10.17767 Alpha occ. eigenvalues -- -10.17505 -10.17129 -10.16195 -7.93872 -7.93292 Alpha occ. eigenvalues -- -5.90373 -5.90039 -5.89813 -5.89451 -5.89328 Alpha occ. eigenvalues -- -5.88745 -1.03411 -0.86829 -0.85924 -0.82712 Alpha occ. eigenvalues -- -0.78894 -0.77430 -0.75691 -0.75511 -0.73558 Alpha occ. eigenvalues -- -0.72885 -0.70240 -0.67400 -0.67227 -0.65728 Alpha occ. eigenvalues -- -0.64509 -0.62009 -0.60034 -0.58967 -0.58435 Alpha occ. eigenvalues -- -0.55561 -0.52020 -0.50716 -0.50034 -0.48926 Alpha occ. eigenvalues -- -0.48093 -0.47314 -0.47080 -0.45635 -0.45392 Alpha occ. eigenvalues -- -0.44208 -0.43969 -0.43537 -0.43099 -0.41956 Alpha occ. eigenvalues -- -0.41493 -0.40595 -0.40051 -0.39895 -0.39422 Alpha occ. eigenvalues -- -0.38991 -0.38491 -0.37836 -0.37333 -0.36849 Alpha occ. eigenvalues -- -0.36487 -0.36188 -0.35834 -0.35068 -0.34471 Alpha occ. eigenvalues -- -0.33974 -0.33506 -0.33364 -0.32583 -0.32128 Alpha occ. eigenvalues -- -0.31977 -0.31505 -0.30340 -0.30135 -0.29275 Alpha occ. eigenvalues -- -0.28927 -0.23833 -0.23273 -0.23174 -0.22484 Alpha virt. eigenvalues -- -0.01827 0.00338 0.01493 0.04269 0.06487 Alpha virt. eigenvalues -- 0.07003 0.07673 0.08277 0.09899 0.10418 Alpha virt. eigenvalues -- 0.11321 0.11917 0.12240 0.12810 0.13725 Alpha virt. eigenvalues -- 0.14166 0.14542 0.14674 0.14939 0.15441 Alpha virt. eigenvalues -- 0.16244 0.16359 0.16758 0.17482 0.17852 Alpha virt. eigenvalues -- 0.18249 0.18723 0.18861 0.19182 0.19579 Alpha virt. eigenvalues -- 0.19719 0.20224 0.21304 0.21507 0.21842 Alpha virt. eigenvalues -- 0.22245 0.22409 0.22860 0.23722 0.23953 Alpha virt. eigenvalues -- 0.24191 0.24408 0.25086 0.25177 0.25987 Alpha virt. eigenvalues -- 0.26216 0.27102 0.27848 0.27941 0.28291 Alpha virt. eigenvalues -- 0.29608 0.30830 0.31188 0.33042 0.34085 Alpha virt. eigenvalues -- 0.36066 0.37053 0.37333 0.38779 0.40330 Alpha virt. eigenvalues -- 0.40658 0.41805 0.42673 0.44328 0.45620 Alpha virt. eigenvalues -- 0.46459 0.47477 0.49470 0.50462 0.50808 Alpha virt. eigenvalues -- 0.51484 0.52339 0.53003 0.53494 0.53585 Alpha virt. eigenvalues -- 0.54743 0.55593 0.57143 0.57826 0.58191 Alpha virt. eigenvalues -- 0.58908 0.59684 0.60004 0.60537 0.61701 Alpha virt. eigenvalues -- 0.62361 0.62803 0.63573 0.63726 0.65267 Alpha virt. eigenvalues -- 0.65674 0.66645 0.67168 0.67689 0.68577 Alpha virt. eigenvalues -- 0.68786 0.70337 0.71007 0.71588 0.72296 Alpha virt. eigenvalues -- 0.72443 0.73311 0.74657 0.75210 0.76547 Alpha virt. eigenvalues -- 0.77020 0.77291 0.78950 0.79663 0.80462 Alpha virt. eigenvalues -- 0.80695 0.81684 0.82367 0.82737 0.83833 Alpha virt. eigenvalues -- 0.83929 0.84195 0.84920 0.85391 0.85854 Alpha virt. eigenvalues -- 0.86156 0.86179 0.86894 0.87281 0.87717 Alpha virt. eigenvalues -- 0.88521 0.88886 0.89055 0.89326 0.90009 Alpha virt. eigenvalues -- 0.90241 0.90566 0.91120 0.92274 0.92480 Alpha virt. eigenvalues -- 0.93161 0.93702 0.94467 0.94676 0.94956 Alpha virt. eigenvalues -- 0.95299 0.96359 0.96626 0.96893 0.98215 Alpha virt. eigenvalues -- 0.98678 0.98714 0.99989 1.00618 1.00976 Alpha virt. eigenvalues -- 1.01671 1.02312 1.02462 1.03537 1.04552 Alpha virt. eigenvalues -- 1.04798 1.06168 1.06726 1.07834 1.10311 Alpha virt. eigenvalues -- 1.11049 1.12247 1.13915 1.14733 1.15414 Alpha virt. eigenvalues -- 1.18922 1.20187 1.20740 1.24043 1.24564 Alpha virt. eigenvalues -- 1.26859 1.27951 1.29640 1.30510 1.32691 Alpha virt. eigenvalues -- 1.33291 1.34110 1.37922 1.40033 1.41425 Alpha virt. eigenvalues -- 1.41804 1.42488 1.43894 1.45169 1.46165 Alpha virt. eigenvalues -- 1.48503 1.49350 1.51646 1.52722 1.53748 Alpha virt. eigenvalues -- 1.55936 1.57332 1.58721 1.59305 1.60684 Alpha virt. eigenvalues -- 1.62052 1.63884 1.64609 1.65083 1.66756 Alpha virt. eigenvalues -- 1.68572 1.69460 1.70679 1.71612 1.73405 Alpha virt. eigenvalues -- 1.74438 1.74829 1.76365 1.76929 1.77827 Alpha virt. eigenvalues -- 1.78294 1.78719 1.80500 1.81573 1.81935 Alpha virt. eigenvalues -- 1.82684 1.84173 1.85065 1.85821 1.85975 Alpha virt. eigenvalues -- 1.87058 1.87715 1.88434 1.89172 1.89892 Alpha virt. eigenvalues -- 1.90461 1.91078 1.92025 1.93100 1.94429 Alpha virt. eigenvalues -- 1.94721 1.95092 1.96392 1.97677 1.98368 Alpha virt. eigenvalues -- 1.98513 2.00013 2.01045 2.01895 2.03312 Alpha virt. eigenvalues -- 2.04121 2.04680 2.05171 2.05466 2.05874 Alpha virt. eigenvalues -- 2.06409 2.07124 2.07535 2.08515 2.09126 Alpha virt. eigenvalues -- 2.09422 2.11596 2.12204 2.12654 2.13863 Alpha virt. eigenvalues -- 2.14395 2.14707 2.15279 2.16015 2.16887 Alpha virt. eigenvalues -- 2.17472 2.18676 2.19751 2.20191 2.20496 Alpha virt. eigenvalues -- 2.21762 2.23508 2.24023 2.24844 2.25003 Alpha virt. eigenvalues -- 2.26342 2.26759 2.28088 2.28357 2.30015 Alpha virt. eigenvalues -- 2.31057 2.31566 2.33055 2.33812 2.34585 Alpha virt. eigenvalues -- 2.35973 2.37329 2.38433 2.38703 2.40594 Alpha virt. eigenvalues -- 2.40906 2.41239 2.42267 2.43445 2.44197 Alpha virt. eigenvalues -- 2.45323 2.46764 2.46997 2.48504 2.48799 Alpha virt. eigenvalues -- 2.49233 2.49679 2.50549 2.51019 2.52930 Alpha virt. eigenvalues -- 2.54538 2.54814 2.55414 2.58174 2.58708 Alpha virt. eigenvalues -- 2.59720 2.61419 2.61873 2.63296 2.64542 Alpha virt. eigenvalues -- 2.65209 2.66494 2.66995 2.68177 2.68778 Alpha virt. eigenvalues -- 2.69302 2.69723 2.70025 2.71540 2.71819 Alpha virt. eigenvalues -- 2.73338 2.74054 2.75044 2.75325 2.76222 Alpha virt. eigenvalues -- 2.77808 2.79029 2.79397 2.80379 2.80730 Alpha virt. eigenvalues -- 2.81710 2.82196 2.84051 2.84533 2.85274 Alpha virt. eigenvalues -- 2.86230 2.87673 2.88507 2.88765 2.90210 Alpha virt. eigenvalues -- 2.91156 2.91535 2.92575 2.93141 2.94250 Alpha virt. eigenvalues -- 2.94520 2.95501 2.97843 2.99903 3.02169 Alpha virt. eigenvalues -- 3.03729 3.05166 3.06753 3.10743 3.14264 Alpha virt. eigenvalues -- 3.21403 3.22690 3.24363 3.25717 3.26597 Alpha virt. eigenvalues -- 3.28683 3.30249 3.32797 3.34442 3.35133 Alpha virt. eigenvalues -- 3.37439 3.37900 3.39109 3.43029 3.43737 Alpha virt. eigenvalues -- 3.44341 3.44753 3.45478 3.46060 3.47237 Alpha virt. eigenvalues -- 3.47722 3.49137 3.50245 3.50844 3.51435 Alpha virt. eigenvalues -- 3.51680 3.54164 3.55660 3.58039 3.59614 Alpha virt. eigenvalues -- 3.93842 4.00849 4.14761 4.21625 4.28817 Alpha virt. eigenvalues -- 4.34906 4.37002 4.39784 4.46085 4.46867 Alpha virt. eigenvalues -- 4.54525 4.56390 4.57780 4.58573 4.63601 Alpha virt. eigenvalues -- 4.67697 4.73363 4.75371 4.77625 4.83043 Alpha virt. eigenvalues -- 4.85934 4.90862 4.94914 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.508529 2 C -0.253347 3 C -0.053950 4 C -0.185611 5 C -0.342167 6 C -0.315040 7 C 0.000121 8 C 0.443897 9 C -0.013834 10 C -0.199501 11 C -0.148738 12 C -0.289610 13 C -0.039805 14 C -0.236993 15 C -0.159344 16 C 0.120706 17 C -0.238097 18 C -0.197717 19 H 0.119455 20 C -0.320286 21 S 0.082554 22 C -0.340219 23 C -0.335902 24 S 0.065986 25 H 0.123398 26 H 0.114047 27 H 0.093375 28 H 0.101247 29 H 0.099094 30 H 0.099096 31 H 0.094375 32 H 0.132135 33 H 0.106438 34 H 0.103697 35 H 0.103223 36 H 0.110848 37 H 0.102824 38 H 0.109886 39 H 0.116260 40 H 0.130786 41 H 0.107876 42 H 0.101407 43 H 0.112826 44 H 0.104655 45 H 0.101060 46 H 0.104513 47 H 0.103389 48 H 0.120809 49 H 0.129164 50 H 0.154497 51 H 0.157785 52 H 0.152964 53 H 0.154294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508529 2 C -0.015902 3 C 0.039425 4 C 0.014731 5 C -0.016560 6 C -0.001681 7 C 0.000121 8 C 0.443897 9 C -0.013834 10 C 0.014170 11 C 0.077408 12 C -0.289610 13 C 0.079650 14 C 0.001670 15 C -0.057938 16 C 0.120706 17 C -0.020616 18 C 0.007857 20 C 0.033076 21 S 0.082554 22 C -0.027937 23 C -0.028643 24 S 0.065986 Electronic spatial extent (au): = 8379.5261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4023 Y= -0.0537 Z= 4.1910 Tot= 4.2106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.2989 YY= -158.2768 ZZ= -159.7532 XY= 5.2817 XZ= 3.7885 YZ= 3.9592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1441 YY= -7.8338 ZZ= -9.3103 XY= 5.2817 XZ= 3.7885 YZ= 3.9592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.3230 YYY= 18.6008 ZZZ= 16.6372 XYY= 9.6760 XXY= -21.4378 XXZ= 1.0210 XZZ= -9.6069 YZZ= -8.8276 YYZ= 2.7927 XYZ= 0.8007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7418.6919 YYYY= -1798.1634 ZZZZ= -1406.3132 XXXY= 195.2893 XXXZ= 73.3291 YYYX= 32.2413 YYYZ= 2.5386 ZZZX= 16.5961 ZZZY= 13.5104 XXYY= -1671.8002 XXZZ= -1599.7219 YYZZ= -538.3791 XXYZ= -1.1683 YYXZ= 8.7942 ZZXY= -11.8805 N-N= 2.529915843117D+03 E-N=-8.934678714525D+03 KE= 1.640929729350D+03 1\1\GINC-CX1-29-10-2\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\18- Nov-2013\0\\#n B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Fre q NMR EmpiricalDispersion=GD3\\Title\\0,1\O,5.9089756482,0.4522181074, -0.3278923795\C,4.0110123023,1.880033726,-0.546699663\C,3.9292045217,3 .2760983187,0.1604079114\C,2.6736580043,-0.1443152612,1.4327129124\C,6 .5315561187,3.5198057973,0.0915735952\C,5.1744540356,5.2053850786,1.29 37120585\C,5.2455880611,3.7078002176,0.9062343789\C,4.7743225455,0.686 8223067,0.0735932701\C,4.105214139,-0.4280421178,0.9384233092\C,2.1110 11638,-1.3004792853,2.2766569925\C,3.0238662545,-1.6380530094,3.461428 2769\C,4.4844632134,-1.9306596035,3.0464295057\C,5.0526143992,-0.77030 43951,2.1601636699\C,5.3515577227,0.4671538516,3.0907356763\C,5.787183 3017,1.6869344121,2.3371175414\C,5.0436423384,2.7768213292,2.102712546 2\C,3.6324915422,3.0265987066,2.5978584203\C,2.8556271025,3.3342376168 ,1.2826032395\H,6.0066472141,-1.0959290345,1.7377887833\C,4.0346234136 ,-1.5711276277,-0.1206284016\S,5.5350155719,-2.1284064416,4.583305355\ C,5.10550856,-3.8836392066,4.8481240969\C,5.326095694,-4.6087728508,3. 5280985392\S,4.5930046826,-3.6073947894,2.1664962301\H,4.5113375923,2. 0231184752,-1.5082310925\H,2.9843989121,1.5639755689,-0.763411969\H,3. 6900176311,3.9917222342,-0.635063925\H,2.6573280271,0.7597332225,2.038 6145442\H,2.0133773849,0.0362006478,0.577517725\H,7.4052513386,3.76884 92565,0.7042232257\H,6.5247219212,4.2048590506,-0.7634267831\H,6.65720 82355,2.5087173632,-0.289785216\H,6.060934542,5.4794744396,1.874897487 9\H,4.2971625909,5.4699249085,1.8867928129\H,5.1608098144,5.824307334, 0.3901544411\H,1.959035752,-2.1930294073,1.6611215729\H,1.1231786011,- 1.0213397958,2.6596157572\H,2.6234808935,-2.4885607918,4.019805768\H,3 .034661518,-0.7868586255,4.151532127\H,6.1518045471,0.1627766195,3.773 7583315\H,4.482096153,0.687270791,3.7119115147\H,6.741985678,1.5957572 361,1.8278512459\H,3.6149365572,3.887882758,3.2750001886\H,3.212689998 1,2.193236371,3.1611097415\H,2.0461489042,2.623018559,1.1036293264\H,2 .3976664563,4.3261613856,1.3185655121\H,3.5443541562,-1.193409181,-1.0 255720995\H,3.4511153924,-2.4257413863,0.2180876394\H,5.0338192195,-1. 910480071,-0.3929784766\H,4.0697776438,-3.9729343515,5.1861054228\H,5. 7646260017,-4.2660723808,5.6324627179\H,4.8371573204,-5.5872275332,3.5 225487622\H,6.3929691921,-4.7416685428,3.3347978317\\Version=ES64L-G09 RevD.01\State=1-A\HF=-1651.8824066\RMSD=7.166e-09\RMSF=1.167e-05\Dipol e=-1.4963377,0.1184484,0.7008234\Quadrupole=-4.5816691,8.2091965,-3.62 75275,-2.9196968,3.7024323,-9.0091726\PG=C01 [X(C20H30O1S2)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 7 hours 21 minutes 48.6 seconds. File lengths (MBytes): RWF= 228 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 12:40:14 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" ----- Title ----- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,5.9089756482,0.4522181074,-0.3278923795 C,0,4.0110123023,1.880033726,-0.546699663 C,0,3.9292045217,3.2760983187,0.1604079114 C,0,2.6736580043,-0.1443152612,1.4327129124 C,0,6.5315561187,3.5198057973,0.0915735952 C,0,5.1744540356,5.2053850786,1.2937120585 C,0,5.2455880611,3.7078002176,0.9062343789 C,0,4.7743225455,0.6868223067,0.0735932701 C,0,4.105214139,-0.4280421178,0.9384233092 C,0,2.111011638,-1.3004792853,2.2766569925 C,0,3.0238662545,-1.6380530094,3.4614282769 C,0,4.4844632134,-1.9306596035,3.0464295057 C,0,5.0526143992,-0.7703043951,2.1601636699 C,0,5.3515577227,0.4671538516,3.0907356763 C,0,5.7871833017,1.6869344121,2.3371175414 C,0,5.0436423384,2.7768213292,2.1027125462 C,0,3.6324915422,3.0265987066,2.5978584203 C,0,2.8556271025,3.3342376168,1.2826032395 H,0,6.0066472141,-1.0959290345,1.7377887833 C,0,4.0346234136,-1.5711276277,-0.1206284016 S,0,5.5350155719,-2.1284064416,4.583305355 C,0,5.10550856,-3.8836392066,4.8481240969 C,0,5.326095694,-4.6087728508,3.5280985392 S,0,4.5930046826,-3.6073947894,2.1664962301 H,0,4.5113375923,2.0231184752,-1.5082310925 H,0,2.9843989121,1.5639755689,-0.763411969 H,0,3.6900176311,3.9917222342,-0.635063925 H,0,2.6573280271,0.7597332225,2.0386145442 H,0,2.0133773849,0.0362006478,0.577517725 H,0,7.4052513386,3.7688492565,0.7042232257 H,0,6.5247219212,4.2048590506,-0.7634267831 H,0,6.6572082355,2.5087173632,-0.289785216 H,0,6.060934542,5.4794744396,1.8748974879 H,0,4.2971625909,5.4699249085,1.8867928129 H,0,5.1608098144,5.824307334,0.3901544411 H,0,1.959035752,-2.1930294073,1.6611215729 H,0,1.1231786011,-1.0213397958,2.6596157572 H,0,2.6234808935,-2.4885607918,4.019805768 H,0,3.034661518,-0.7868586255,4.151532127 H,0,6.1518045471,0.1627766195,3.7737583315 H,0,4.482096153,0.687270791,3.7119115147 H,0,6.741985678,1.5957572361,1.8278512459 H,0,3.6149365572,3.887882758,3.2750001886 H,0,3.2126899981,2.193236371,3.1611097415 H,0,2.0461489042,2.623018559,1.1036293264 H,0,2.3976664563,4.3261613856,1.3185655121 H,0,3.5443541562,-1.193409181,-1.0255720995 H,0,3.4511153924,-2.4257413863,0.2180876394 H,0,5.0338192195,-1.910480071,-0.3929784766 H,0,4.0697776438,-3.9729343515,5.1861054228 H,0,5.7646260017,-4.2660723808,5.6324627179 H,0,4.8371573204,-5.5872275332,3.5225487622 H,0,6.3929691921,-4.7416685428,3.3347978317 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2262 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.5671 calculate D2E/DX2 analytically ! ! R3 R(2,8) 1.5463 calculate D2E/DX2 analytically ! ! R4 R(2,25) 1.0933 calculate D2E/DX2 analytically ! ! R5 R(2,26) 1.0958 calculate D2E/DX2 analytically ! ! R6 R(3,7) 1.5734 calculate D2E/DX2 analytically ! ! R7 R(3,18) 1.5541 calculate D2E/DX2 analytically ! ! R8 R(3,27) 1.0964 calculate D2E/DX2 analytically ! ! R9 R(4,9) 1.5408 calculate D2E/DX2 analytically ! ! R10 R(4,10) 1.538 calculate D2E/DX2 analytically ! ! R11 R(4,28) 1.0884 calculate D2E/DX2 analytically ! ! R12 R(4,29) 1.0954 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.5339 calculate D2E/DX2 analytically ! ! R14 R(5,30) 1.0958 calculate D2E/DX2 analytically ! ! R15 R(5,31) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(5,32) 1.0879 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.5485 calculate D2E/DX2 analytically ! ! R18 R(6,33) 1.0949 calculate D2E/DX2 analytically ! ! R19 R(6,34) 1.0915 calculate D2E/DX2 analytically ! ! R20 R(6,35) 1.0953 calculate D2E/DX2 analytically ! ! R21 R(7,16) 1.5294 calculate D2E/DX2 analytically ! ! R22 R(8,9) 1.5616 calculate D2E/DX2 analytically ! ! R23 R(9,13) 1.5835 calculate D2E/DX2 analytically ! ! R24 R(9,20) 1.5599 calculate D2E/DX2 analytically ! ! R25 R(10,11) 1.5333 calculate D2E/DX2 analytically ! ! R26 R(10,36) 1.0948 calculate D2E/DX2 analytically ! ! R27 R(10,37) 1.0956 calculate D2E/DX2 analytically ! ! R28 R(11,12) 1.5463 calculate D2E/DX2 analytically ! ! R29 R(11,38) 1.0934 calculate D2E/DX2 analytically ! ! R30 R(11,39) 1.0959 calculate D2E/DX2 analytically ! ! R31 R(12,13) 1.5667 calculate D2E/DX2 analytically ! ! R32 R(12,21) 1.8721 calculate D2E/DX2 analytically ! ! R33 R(12,24) 1.8967 calculate D2E/DX2 analytically ! ! R34 R(13,14) 1.5769 calculate D2E/DX2 analytically ! ! R35 R(13,19) 1.093 calculate D2E/DX2 analytically ! ! R36 R(14,15) 1.4985 calculate D2E/DX2 analytically ! ! R37 R(14,40) 1.0952 calculate D2E/DX2 analytically ! ! R38 R(14,41) 1.091 calculate D2E/DX2 analytically ! ! R39 R(15,16) 1.34 calculate D2E/DX2 analytically ! ! R40 R(15,42) 1.086 calculate D2E/DX2 analytically ! ! R41 R(16,17) 1.5162 calculate D2E/DX2 analytically ! ! R42 R(17,18) 1.5582 calculate D2E/DX2 analytically ! ! R43 R(17,43) 1.0957 calculate D2E/DX2 analytically ! ! R44 R(17,44) 1.0899 calculate D2E/DX2 analytically ! ! R45 R(18,45) 1.0923 calculate D2E/DX2 analytically ! ! R46 R(18,46) 1.0931 calculate D2E/DX2 analytically ! ! R47 R(20,47) 1.0963 calculate D2E/DX2 analytically ! ! R48 R(20,48) 1.0888 calculate D2E/DX2 analytically ! ! R49 R(20,49) 1.0898 calculate D2E/DX2 analytically ! ! R50 R(21,22) 1.8263 calculate D2E/DX2 analytically ! ! R51 R(22,23) 1.5222 calculate D2E/DX2 analytically ! ! R52 R(22,50) 1.0931 calculate D2E/DX2 analytically ! ! R53 R(22,51) 1.0936 calculate D2E/DX2 analytically ! ! R54 R(23,24) 1.8423 calculate D2E/DX2 analytically ! ! R55 R(23,52) 1.0938 calculate D2E/DX2 analytically ! ! R56 R(23,53) 1.0924 calculate D2E/DX2 analytically ! ! A1 A(3,2,8) 122.1542 calculate D2E/DX2 analytically ! ! A2 A(3,2,25) 107.7064 calculate D2E/DX2 analytically ! ! A3 A(3,2,26) 107.2944 calculate D2E/DX2 analytically ! ! A4 A(8,2,25) 103.1721 calculate D2E/DX2 analytically ! ! A5 A(8,2,26) 108.6162 calculate D2E/DX2 analytically ! ! A6 A(25,2,26) 107.0104 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 114.4979 calculate D2E/DX2 analytically ! ! A8 A(2,3,18) 113.2794 calculate D2E/DX2 analytically ! ! A9 A(2,3,27) 105.3958 calculate D2E/DX2 analytically ! ! A10 A(7,3,18) 103.0271 calculate D2E/DX2 analytically ! ! A11 A(7,3,27) 110.3258 calculate D2E/DX2 analytically ! ! A12 A(18,3,27) 110.4121 calculate D2E/DX2 analytically ! ! A13 A(9,4,10) 112.1779 calculate D2E/DX2 analytically ! ! A14 A(9,4,28) 110.2099 calculate D2E/DX2 analytically ! ! A15 A(9,4,29) 109.872 calculate D2E/DX2 analytically ! ! A16 A(10,4,28) 108.266 calculate D2E/DX2 analytically ! ! A17 A(10,4,29) 109.3757 calculate D2E/DX2 analytically ! ! A18 A(28,4,29) 106.779 calculate D2E/DX2 analytically ! ! A19 A(7,5,30) 110.1006 calculate D2E/DX2 analytically ! ! A20 A(7,5,31) 109.4274 calculate D2E/DX2 analytically ! ! A21 A(7,5,32) 113.3861 calculate D2E/DX2 analytically ! ! A22 A(30,5,31) 107.4084 calculate D2E/DX2 analytically ! ! A23 A(30,5,32) 108.3687 calculate D2E/DX2 analytically ! ! A24 A(31,5,32) 107.9557 calculate D2E/DX2 analytically ! ! A25 A(7,6,33) 109.7388 calculate D2E/DX2 analytically ! ! A26 A(7,6,34) 114.0336 calculate D2E/DX2 analytically ! ! A27 A(7,6,35) 109.9156 calculate D2E/DX2 analytically ! ! A28 A(33,6,34) 107.5576 calculate D2E/DX2 analytically ! ! A29 A(33,6,35) 107.8501 calculate D2E/DX2 analytically ! ! A30 A(34,6,35) 107.5345 calculate D2E/DX2 analytically ! ! A31 A(3,7,5) 114.5857 calculate D2E/DX2 analytically ! ! A32 A(3,7,6) 110.2143 calculate D2E/DX2 analytically ! ! A33 A(3,7,16) 95.3562 calculate D2E/DX2 analytically ! ! A34 A(5,7,6) 106.8544 calculate D2E/DX2 analytically ! ! A35 A(5,7,16) 116.8463 calculate D2E/DX2 analytically ! ! A36 A(6,7,16) 112.7602 calculate D2E/DX2 analytically ! ! A37 A(1,8,2) 118.2324 calculate D2E/DX2 analytically ! ! A38 A(1,8,9) 116.1813 calculate D2E/DX2 analytically ! ! A39 A(2,8,9) 124.1625 calculate D2E/DX2 analytically ! ! A40 A(4,9,8) 116.3778 calculate D2E/DX2 analytically ! ! A41 A(4,9,13) 110.3751 calculate D2E/DX2 analytically ! ! A42 A(4,9,20) 108.1008 calculate D2E/DX2 analytically ! ! A43 A(8,9,13) 108.9809 calculate D2E/DX2 analytically ! ! A44 A(8,9,20) 99.5878 calculate D2E/DX2 analytically ! ! A45 A(13,9,20) 113.1114 calculate D2E/DX2 analytically ! ! A46 A(4,10,11) 111.8206 calculate D2E/DX2 analytically ! ! A47 A(4,10,36) 110.8006 calculate D2E/DX2 analytically ! ! A48 A(4,10,37) 109.2754 calculate D2E/DX2 analytically ! ! A49 A(11,10,36) 109.7301 calculate D2E/DX2 analytically ! ! A50 A(11,10,37) 108.832 calculate D2E/DX2 analytically ! ! A51 A(36,10,37) 106.2046 calculate D2E/DX2 analytically ! ! A52 A(10,11,12) 113.3679 calculate D2E/DX2 analytically ! ! A53 A(10,11,38) 110.3564 calculate D2E/DX2 analytically ! ! A54 A(10,11,39) 108.7511 calculate D2E/DX2 analytically ! ! A55 A(12,11,38) 109.6182 calculate D2E/DX2 analytically ! ! A56 A(12,11,39) 107.8593 calculate D2E/DX2 analytically ! ! A57 A(38,11,39) 106.6313 calculate D2E/DX2 analytically ! ! A58 A(11,12,13) 110.7439 calculate D2E/DX2 analytically ! ! A59 A(11,12,21) 109.2514 calculate D2E/DX2 analytically ! ! A60 A(11,12,24) 110.2329 calculate D2E/DX2 analytically ! ! A61 A(13,12,21) 109.8231 calculate D2E/DX2 analytically ! ! A62 A(13,12,24) 111.8105 calculate D2E/DX2 analytically ! ! A63 A(21,12,24) 104.7951 calculate D2E/DX2 analytically ! ! A64 A(9,13,12) 112.307 calculate D2E/DX2 analytically ! ! A65 A(9,13,14) 113.5234 calculate D2E/DX2 analytically ! ! A66 A(9,13,19) 106.7668 calculate D2E/DX2 analytically ! ! A67 A(12,13,14) 108.4283 calculate D2E/DX2 analytically ! ! A68 A(12,13,19) 108.3297 calculate D2E/DX2 analytically ! ! A69 A(14,13,19) 107.2394 calculate D2E/DX2 analytically ! ! A70 A(13,14,15) 113.397 calculate D2E/DX2 analytically ! ! A71 A(13,14,40) 106.765 calculate D2E/DX2 analytically ! ! A72 A(13,14,41) 110.0746 calculate D2E/DX2 analytically ! ! A73 A(15,14,40) 109.1132 calculate D2E/DX2 analytically ! ! A74 A(15,14,41) 110.7189 calculate D2E/DX2 analytically ! ! A75 A(40,14,41) 106.4566 calculate D2E/DX2 analytically ! ! A76 A(14,15,16) 126.0658 calculate D2E/DX2 analytically ! ! A77 A(14,15,42) 115.0299 calculate D2E/DX2 analytically ! ! A78 A(16,15,42) 118.3016 calculate D2E/DX2 analytically ! ! A79 A(7,16,15) 123.9644 calculate D2E/DX2 analytically ! ! A80 A(7,16,17) 106.1464 calculate D2E/DX2 analytically ! ! A81 A(15,16,17) 126.3906 calculate D2E/DX2 analytically ! ! A82 A(16,17,18) 102.7612 calculate D2E/DX2 analytically ! ! A83 A(16,17,43) 110.2558 calculate D2E/DX2 analytically ! ! A84 A(16,17,44) 113.6578 calculate D2E/DX2 analytically ! ! A85 A(18,17,43) 111.0048 calculate D2E/DX2 analytically ! ! A86 A(18,17,44) 113.2736 calculate D2E/DX2 analytically ! ! A87 A(43,17,44) 105.99 calculate D2E/DX2 analytically ! ! A88 A(3,18,17) 104.9337 calculate D2E/DX2 analytically ! ! A89 A(3,18,45) 111.6701 calculate D2E/DX2 analytically ! ! A90 A(3,18,46) 110.3105 calculate D2E/DX2 analytically ! ! A91 A(17,18,45) 112.2855 calculate D2E/DX2 analytically ! ! A92 A(17,18,46) 111.1155 calculate D2E/DX2 analytically ! ! A93 A(45,18,46) 106.6041 calculate D2E/DX2 analytically ! ! A94 A(9,20,47) 109.1579 calculate D2E/DX2 analytically ! ! A95 A(9,20,48) 112.8435 calculate D2E/DX2 analytically ! ! A96 A(9,20,49) 110.8767 calculate D2E/DX2 analytically ! ! A97 A(47,20,48) 106.7107 calculate D2E/DX2 analytically ! ! A98 A(47,20,49) 108.1197 calculate D2E/DX2 analytically ! ! A99 A(48,20,49) 108.9457 calculate D2E/DX2 analytically ! ! A100 A(12,21,22) 95.082 calculate D2E/DX2 analytically ! ! A101 A(21,22,23) 107.3385 calculate D2E/DX2 analytically ! ! A102 A(21,22,50) 110.253 calculate D2E/DX2 analytically ! ! A103 A(21,22,51) 107.3588 calculate D2E/DX2 analytically ! ! A104 A(23,22,50) 111.5013 calculate D2E/DX2 analytically ! ! A105 A(23,22,51) 111.5952 calculate D2E/DX2 analytically ! ! A106 A(50,22,51) 108.7082 calculate D2E/DX2 analytically ! ! A107 A(22,23,24) 108.9248 calculate D2E/DX2 analytically ! ! A108 A(22,23,52) 111.4544 calculate D2E/DX2 analytically ! ! A109 A(22,23,53) 110.6681 calculate D2E/DX2 analytically ! ! A110 A(24,23,52) 107.7336 calculate D2E/DX2 analytically ! ! A111 A(24,23,53) 108.9036 calculate D2E/DX2 analytically ! ! A112 A(52,23,53) 109.0773 calculate D2E/DX2 analytically ! ! A113 A(12,24,23) 99.2302 calculate D2E/DX2 analytically ! ! D1 D(8,2,3,7) 37.389 calculate D2E/DX2 analytically ! ! D2 D(8,2,3,18) -80.3679 calculate D2E/DX2 analytically ! ! D3 D(8,2,3,27) 158.8158 calculate D2E/DX2 analytically ! ! D4 D(25,2,3,7) -81.5084 calculate D2E/DX2 analytically ! ! D5 D(25,2,3,18) 160.7348 calculate D2E/DX2 analytically ! ! D6 D(25,2,3,27) 39.9185 calculate D2E/DX2 analytically ! ! D7 D(26,2,3,7) 163.5914 calculate D2E/DX2 analytically ! ! D8 D(26,2,3,18) 45.8346 calculate D2E/DX2 analytically ! ! D9 D(26,2,3,27) -74.9817 calculate D2E/DX2 analytically ! ! D10 D(3,2,8,1) -98.848 calculate D2E/DX2 analytically ! ! D11 D(3,2,8,9) 95.3162 calculate D2E/DX2 analytically ! ! D12 D(25,2,8,1) 22.2207 calculate D2E/DX2 analytically ! ! D13 D(25,2,8,9) -143.6151 calculate D2E/DX2 analytically ! ! D14 D(26,2,8,1) 135.5411 calculate D2E/DX2 analytically ! ! D15 D(26,2,8,9) -30.2946 calculate D2E/DX2 analytically ! ! D16 D(2,3,7,5) 46.9247 calculate D2E/DX2 analytically ! ! D17 D(2,3,7,6) 167.4716 calculate D2E/DX2 analytically ! ! D18 D(2,3,7,16) -75.8746 calculate D2E/DX2 analytically ! ! D19 D(18,3,7,5) 170.3752 calculate D2E/DX2 analytically ! ! D20 D(18,3,7,6) -69.0779 calculate D2E/DX2 analytically ! ! D21 D(18,3,7,16) 47.5759 calculate D2E/DX2 analytically ! ! D22 D(27,3,7,5) -71.7554 calculate D2E/DX2 analytically ! ! D23 D(27,3,7,6) 48.7916 calculate D2E/DX2 analytically ! ! D24 D(27,3,7,16) 165.4453 calculate D2E/DX2 analytically ! ! D25 D(2,3,18,17) 94.9842 calculate D2E/DX2 analytically ! ! D26 D(2,3,18,45) -26.9065 calculate D2E/DX2 analytically ! ! D27 D(2,3,18,46) -145.2619 calculate D2E/DX2 analytically ! ! D28 D(7,3,18,17) -29.2709 calculate D2E/DX2 analytically ! ! D29 D(7,3,18,45) -151.1616 calculate D2E/DX2 analytically ! ! D30 D(7,3,18,46) 90.483 calculate D2E/DX2 analytically ! ! D31 D(27,3,18,17) -147.0797 calculate D2E/DX2 analytically ! ! D32 D(27,3,18,45) 91.0296 calculate D2E/DX2 analytically ! ! D33 D(27,3,18,46) -27.3258 calculate D2E/DX2 analytically ! ! D34 D(10,4,9,8) -179.813 calculate D2E/DX2 analytically ! ! D35 D(10,4,9,13) -54.9602 calculate D2E/DX2 analytically ! ! D36 D(10,4,9,20) 69.2283 calculate D2E/DX2 analytically ! ! D37 D(28,4,9,8) -59.0999 calculate D2E/DX2 analytically ! ! D38 D(28,4,9,13) 65.7529 calculate D2E/DX2 analytically ! ! D39 D(28,4,9,20) -170.0586 calculate D2E/DX2 analytically ! ! D40 D(29,4,9,8) 58.297 calculate D2E/DX2 analytically ! ! D41 D(29,4,9,13) -176.8502 calculate D2E/DX2 analytically ! ! D42 D(29,4,9,20) -52.6617 calculate D2E/DX2 analytically ! ! D43 D(9,4,10,11) 55.5656 calculate D2E/DX2 analytically ! ! D44 D(9,4,10,36) -67.1927 calculate D2E/DX2 analytically ! ! D45 D(9,4,10,37) 176.1213 calculate D2E/DX2 analytically ! ! D46 D(28,4,10,11) -66.2645 calculate D2E/DX2 analytically ! ! D47 D(28,4,10,36) 170.9771 calculate D2E/DX2 analytically ! ! D48 D(28,4,10,37) 54.2912 calculate D2E/DX2 analytically ! ! D49 D(29,4,10,11) 177.7384 calculate D2E/DX2 analytically ! ! D50 D(29,4,10,36) 54.9801 calculate D2E/DX2 analytically ! ! D51 D(29,4,10,37) -61.7058 calculate D2E/DX2 analytically ! ! D52 D(30,5,7,3) -175.6684 calculate D2E/DX2 analytically ! ! D53 D(30,5,7,6) 61.9437 calculate D2E/DX2 analytically ! ! D54 D(30,5,7,16) -65.3867 calculate D2E/DX2 analytically ! ! D55 D(31,5,7,3) 66.4989 calculate D2E/DX2 analytically ! ! D56 D(31,5,7,6) -55.889 calculate D2E/DX2 analytically ! ! D57 D(31,5,7,16) 176.7806 calculate D2E/DX2 analytically ! ! D58 D(32,5,7,3) -54.0766 calculate D2E/DX2 analytically ! ! D59 D(32,5,7,6) -176.4645 calculate D2E/DX2 analytically ! ! D60 D(32,5,7,16) 56.2051 calculate D2E/DX2 analytically ! ! D61 D(33,6,7,3) 175.9261 calculate D2E/DX2 analytically ! ! D62 D(33,6,7,5) -58.9874 calculate D2E/DX2 analytically ! ! D63 D(33,6,7,16) 70.7163 calculate D2E/DX2 analytically ! ! D64 D(34,6,7,3) 55.2006 calculate D2E/DX2 analytically ! ! D65 D(34,6,7,5) -179.7129 calculate D2E/DX2 analytically ! ! D66 D(34,6,7,16) -50.0093 calculate D2E/DX2 analytically ! ! D67 D(35,6,7,3) -65.6248 calculate D2E/DX2 analytically ! ! D68 D(35,6,7,5) 59.4617 calculate D2E/DX2 analytically ! ! D69 D(35,6,7,16) -170.8347 calculate D2E/DX2 analytically ! ! D70 D(3,7,16,15) 109.2208 calculate D2E/DX2 analytically ! ! D71 D(3,7,16,17) -50.7847 calculate D2E/DX2 analytically ! ! D72 D(5,7,16,15) -11.831 calculate D2E/DX2 analytically ! ! D73 D(5,7,16,17) -171.8365 calculate D2E/DX2 analytically ! ! D74 D(6,7,16,15) -136.2165 calculate D2E/DX2 analytically ! ! D75 D(6,7,16,17) 63.778 calculate D2E/DX2 analytically ! ! D76 D(1,8,9,4) -179.368 calculate D2E/DX2 analytically ! ! D77 D(1,8,9,13) 55.0725 calculate D2E/DX2 analytically ! ! D78 D(1,8,9,20) -63.5522 calculate D2E/DX2 analytically ! ! D79 D(2,8,9,4) -13.2687 calculate D2E/DX2 analytically ! ! D80 D(2,8,9,13) -138.8282 calculate D2E/DX2 analytically ! ! D81 D(2,8,9,20) 102.5471 calculate D2E/DX2 analytically ! ! D82 D(4,9,13,12) 53.6415 calculate D2E/DX2 analytically ! ! D83 D(4,9,13,14) -69.8111 calculate D2E/DX2 analytically ! ! D84 D(4,9,13,19) 172.2372 calculate D2E/DX2 analytically ! ! D85 D(8,9,13,12) -177.3867 calculate D2E/DX2 analytically ! ! D86 D(8,9,13,14) 59.1607 calculate D2E/DX2 analytically ! ! D87 D(8,9,13,19) -58.791 calculate D2E/DX2 analytically ! ! D88 D(20,9,13,12) -67.6136 calculate D2E/DX2 analytically ! ! D89 D(20,9,13,14) 168.9338 calculate D2E/DX2 analytically ! ! D90 D(20,9,13,19) 50.9821 calculate D2E/DX2 analytically ! ! D91 D(4,9,20,47) 69.3881 calculate D2E/DX2 analytically ! ! D92 D(4,9,20,48) -49.079 calculate D2E/DX2 analytically ! ! D93 D(4,9,20,49) -171.6078 calculate D2E/DX2 analytically ! ! D94 D(8,9,20,47) -52.5671 calculate D2E/DX2 analytically ! ! D95 D(8,9,20,48) -171.0341 calculate D2E/DX2 analytically ! ! D96 D(8,9,20,49) 66.437 calculate D2E/DX2 analytically ! ! D97 D(13,9,20,47) -168.0812 calculate D2E/DX2 analytically ! ! D98 D(13,9,20,48) 73.4517 calculate D2E/DX2 analytically ! ! D99 D(13,9,20,49) -49.0771 calculate D2E/DX2 analytically ! ! D100 D(4,10,11,12) -54.243 calculate D2E/DX2 analytically ! ! D101 D(4,10,11,38) -177.6394 calculate D2E/DX2 analytically ! ! D102 D(4,10,11,39) 65.7231 calculate D2E/DX2 analytically ! ! D103 D(36,10,11,12) 69.1225 calculate D2E/DX2 analytically ! ! D104 D(36,10,11,38) -54.2739 calculate D2E/DX2 analytically ! ! D105 D(36,10,11,39) -170.9115 calculate D2E/DX2 analytically ! ! D106 D(37,10,11,12) -175.0568 calculate D2E/DX2 analytically ! ! D107 D(37,10,11,38) 61.5468 calculate D2E/DX2 analytically ! ! D108 D(37,10,11,39) -55.0907 calculate D2E/DX2 analytically ! ! D109 D(10,11,12,13) 52.3196 calculate D2E/DX2 analytically ! ! D110 D(10,11,12,21) 173.4092 calculate D2E/DX2 analytically ! ! D111 D(10,11,12,24) -71.9453 calculate D2E/DX2 analytically ! ! D112 D(38,11,12,13) 176.1201 calculate D2E/DX2 analytically ! ! D113 D(38,11,12,21) -62.7903 calculate D2E/DX2 analytically ! ! D114 D(38,11,12,24) 51.8552 calculate D2E/DX2 analytically ! ! D115 D(39,11,12,13) -68.1531 calculate D2E/DX2 analytically ! ! D116 D(39,11,12,21) 52.9366 calculate D2E/DX2 analytically ! ! D117 D(39,11,12,24) 167.582 calculate D2E/DX2 analytically ! ! D118 D(11,12,13,9) -51.9376 calculate D2E/DX2 analytically ! ! D119 D(11,12,13,14) 74.321 calculate D2E/DX2 analytically ! ! D120 D(11,12,13,19) -169.609 calculate D2E/DX2 analytically ! ! D121 D(21,12,13,9) -172.6886 calculate D2E/DX2 analytically ! ! D122 D(21,12,13,14) -46.43 calculate D2E/DX2 analytically ! ! D123 D(21,12,13,19) 69.6401 calculate D2E/DX2 analytically ! ! D124 D(24,12,13,9) 71.422 calculate D2E/DX2 analytically ! ! D125 D(24,12,13,14) -162.3194 calculate D2E/DX2 analytically ! ! D126 D(24,12,13,19) -46.2493 calculate D2E/DX2 analytically ! ! D127 D(11,12,21,22) 83.3808 calculate D2E/DX2 analytically ! ! D128 D(13,12,21,22) -154.9714 calculate D2E/DX2 analytically ! ! D129 D(24,12,21,22) -34.7267 calculate D2E/DX2 analytically ! ! D130 D(11,12,24,23) -104.0528 calculate D2E/DX2 analytically ! ! D131 D(13,12,24,23) 132.2991 calculate D2E/DX2 analytically ! ! D132 D(21,12,24,23) 13.3857 calculate D2E/DX2 analytically ! ! D133 D(9,13,14,15) -49.3196 calculate D2E/DX2 analytically ! ! D134 D(9,13,14,40) -169.5151 calculate D2E/DX2 analytically ! ! D135 D(9,13,14,41) 75.3283 calculate D2E/DX2 analytically ! ! D136 D(12,13,14,15) -174.8679 calculate D2E/DX2 analytically ! ! D137 D(12,13,14,40) 64.9366 calculate D2E/DX2 analytically ! ! D138 D(12,13,14,41) -50.22 calculate D2E/DX2 analytically ! ! D139 D(19,13,14,15) 68.3582 calculate D2E/DX2 analytically ! ! D140 D(19,13,14,40) -51.8373 calculate D2E/DX2 analytically ! ! D141 D(19,13,14,41) -166.9939 calculate D2E/DX2 analytically ! ! D142 D(13,14,15,16) 105.3238 calculate D2E/DX2 analytically ! ! D143 D(13,14,15,42) -65.5677 calculate D2E/DX2 analytically ! ! D144 D(40,14,15,16) -135.8231 calculate D2E/DX2 analytically ! ! D145 D(40,14,15,42) 53.2853 calculate D2E/DX2 analytically ! ! D146 D(41,14,15,16) -18.9751 calculate D2E/DX2 analytically ! ! D147 D(41,14,15,42) 170.1333 calculate D2E/DX2 analytically ! ! D148 D(14,15,16,7) -153.1994 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) 2.7209 calculate D2E/DX2 analytically ! ! D150 D(42,15,16,7) 17.4248 calculate D2E/DX2 analytically ! ! D151 D(42,15,16,17) 173.3451 calculate D2E/DX2 analytically ! ! D152 D(7,16,17,18) 34.0605 calculate D2E/DX2 analytically ! ! D153 D(7,16,17,43) -84.3204 calculate D2E/DX2 analytically ! ! D154 D(7,16,17,44) 156.8477 calculate D2E/DX2 analytically ! ! D155 D(15,16,17,18) -125.312 calculate D2E/DX2 analytically ! ! D156 D(15,16,17,43) 116.3071 calculate D2E/DX2 analytically ! ! D157 D(15,16,17,44) -2.5247 calculate D2E/DX2 analytically ! ! D158 D(16,17,18,3) -1.9301 calculate D2E/DX2 analytically ! ! D159 D(16,17,18,45) 119.5584 calculate D2E/DX2 analytically ! ! D160 D(16,17,18,46) -121.1456 calculate D2E/DX2 analytically ! ! D161 D(43,17,18,3) 115.9231 calculate D2E/DX2 analytically ! ! D162 D(43,17,18,45) -122.5885 calculate D2E/DX2 analytically ! ! D163 D(43,17,18,46) -3.2924 calculate D2E/DX2 analytically ! ! D164 D(44,17,18,3) -124.975 calculate D2E/DX2 analytically ! ! D165 D(44,17,18,45) -3.4865 calculate D2E/DX2 analytically ! ! D166 D(44,17,18,46) 115.8096 calculate D2E/DX2 analytically ! ! D167 D(12,21,22,23) 50.352 calculate D2E/DX2 analytically ! ! D168 D(12,21,22,50) -71.2806 calculate D2E/DX2 analytically ! ! D169 D(12,21,22,51) 170.4551 calculate D2E/DX2 analytically ! ! D170 D(21,22,23,24) -45.5239 calculate D2E/DX2 analytically ! ! D171 D(21,22,23,52) -164.2558 calculate D2E/DX2 analytically ! ! D172 D(21,22,23,53) 74.1713 calculate D2E/DX2 analytically ! ! D173 D(50,22,23,24) 75.3237 calculate D2E/DX2 analytically ! ! D174 D(50,22,23,52) -43.4082 calculate D2E/DX2 analytically ! ! D175 D(50,22,23,53) -164.981 calculate D2E/DX2 analytically ! ! D176 D(51,22,23,24) -162.8937 calculate D2E/DX2 analytically ! ! D177 D(51,22,23,52) 78.3744 calculate D2E/DX2 analytically ! ! D178 D(51,22,23,53) -43.1985 calculate D2E/DX2 analytically ! ! D179 D(22,23,24,12) 18.8207 calculate D2E/DX2 analytically ! ! D180 D(52,23,24,12) 139.8578 calculate D2E/DX2 analytically ! ! D181 D(53,23,24,12) -101.9635 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 8 0 1.213431 1.234500 -2.020869 2 6 0 2.610272 1.716519 -0.148626 3 6 0 3.643353 0.680308 0.412356 4 6 0 -0.011552 1.268070 1.503497 5 6 0 3.909004 -0.409410 -1.949489 6 6 0 5.020238 -1.440431 0.007600 7 6 0 3.774121 -0.636632 -0.438561 8 6 0 1.276095 1.279883 -0.797071 9 6 0 -0.083777 1.196293 -0.033971 10 6 0 -1.401445 1.172489 2.155102 11 6 0 -2.150089 -0.092172 1.717944 12 6 0 -2.259856 -0.240075 0.182606 13 6 0 -0.850322 -0.112281 -0.489384 14 6 0 -0.045480 -1.440484 -0.215998 15 6 0 1.369252 -1.390879 -0.707574 16 6 0 2.464268 -1.254690 0.052718 17 6 0 2.504763 -1.180562 1.566577 18 6 0 3.274803 0.149100 1.825600 19 1 0 -0.990693 -0.035309 -1.570579 20 6 0 -0.752064 2.508094 -0.549518 21 16 0 -3.008733 -1.906750 -0.224982 22 6 0 -4.739009 -1.364104 -0.007890 23 6 0 -4.920770 -0.091105 -0.822373 24 16 0 -3.489186 1.026244 -0.512150 25 1 0 3.102926 2.278556 -0.946590 26 1 0 2.391876 2.427231 0.656349 27 1 0 4.601969 1.211633 0.441550 28 1 0 0.602660 0.456567 1.889363 29 1 0 0.470195 2.202761 1.810397 30 1 0 3.917302 -1.370582 -2.475592 31 1 0 4.862582 0.087503 -2.159578 32 1 0 3.112587 0.203001 -2.366856 33 1 0 5.063544 -2.388602 -0.538153 34 1 0 5.040896 -1.672986 1.073835 35 1 0 5.930417 -0.877287 -0.225016 36 1 0 -2.002297 2.057229 1.920926 37 1 0 -1.289771 1.158437 3.244929 38 1 0 -3.149266 -0.115073 2.161316 39 1 0 -1.616081 -0.968369 2.102658 40 1 0 -0.577531 -2.244821 -0.735155 41 1 0 -0.076461 -1.685102 0.846770 42 1 0 1.478830 -1.319525 -1.785635 43 1 0 3.052803 -2.037556 1.973828 44 1 0 1.519591 -1.205417 2.032193 45 1 0 2.676659 0.871977 2.384878 46 1 0 4.179957 -0.027910 2.412369 47 1 0 -0.067844 3.348896 -0.385648 48 1 0 -1.674434 2.747815 -0.022885 49 1 0 -0.960666 2.444001 -1.617275 50 1 0 -4.952953 -1.196304 1.050890 51 1 0 -5.381912 -2.170234 -0.372180 52 1 0 -5.829742 0.443457 -0.531722 53 1 0 -4.966692 -0.319480 -1.889603 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4991966 0.1482399 0.1416313 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2529.9972409387 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2529.9158431173 Hartrees. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.36D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25877907. Iteration 1 A*A^-1 deviation from unit magnitude is 4.88D-15 for 2915. Iteration 1 A*A^-1 deviation from orthogonality is 2.98D-15 for 2912 125. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 2915. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2933 2845. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88240664 A.U. after 1 cycles NFock= 1 Conv=0.60D-08 -V/T= 2.0067 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 503 NBasis= 503 NAE= 95 NBE= 95 NFC= 0 NFV= 0 NROrb= 503 NOA= 95 NOB= 95 NVA= 408 NVB= 408 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to magnetic field using GIAOs. Electric field/nuclear overlap derivatives assumed to be zero. FoFJK: IHMeth= 1 ICntrl= 6127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 1 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 3. 3 vectors produced by pass 0 Test12= 1.29D-12 3.33D-08 XBig12= 8.88D+01 1.58D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.29D-12 3.33D-08 XBig12= 2.03D-01 2.76D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 3.09D-03 2.73D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 1.11D-05 7.13D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 3.38D-08 2.88D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 8.62D-11 1.86D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.63D-13 7.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 O Isotropic = -254.0907 Anisotropy = 883.3997 XX= -313.5769 YX= -126.2251 ZX= 67.1632 XY= -129.9392 YY= 308.0474 ZY= -5.8694 XZ= 3.4433 YZ= -60.9069 ZZ= -756.7425 Eigenvalues: -760.0586 -337.0559 334.8425 2 C Isotropic = 145.4761 Anisotropy = 20.1591 XX= 150.0661 YX= 4.3554 ZX= 16.0817 XY= 6.1582 YY= 146.2122 ZY= -9.4233 XZ= 9.4835 YZ= -2.3639 ZZ= 140.1500 Eigenvalues: 128.0191 149.4937 158.9155 3 C Isotropic = 139.6948 Anisotropy = 25.4471 XX= 136.2087 YX= -4.5770 ZX= -3.5540 XY= 4.8564 YY= 149.9018 ZY= 10.5133 XZ= 1.7930 YZ= 14.7798 ZZ= 132.9739 Eigenvalues: 126.1497 136.2752 156.6596 4 C Isotropic = 162.8148 Anisotropy = 6.1204 XX= 166.1802 YX= 1.8913 ZX= -0.8786 XY= 3.2732 YY= 157.4975 ZY= 1.0506 XZ= 1.5725 YZ= -4.3009 ZZ= 164.7667 Eigenvalues: 156.4564 165.0930 166.8951 5 C Isotropic = 172.4444 Anisotropy = 24.3376 XX= 166.2849 YX= 0.1539 ZX= -6.0916 XY= -5.8531 YY= 163.2640 ZY= -2.8970 XZ= 2.3568 YZ= -6.1265 ZZ= 187.7843 Eigenvalues: 160.6865 167.9772 188.6695 6 C Isotropic = 165.7675 Anisotropy = 39.6802 XX= 178.7923 YX= -16.9179 ZX= 8.7925 XY= -16.4705 YY= 164.1646 ZY= -6.1233 XZ= 6.3219 YZ= -6.4256 ZZ= 154.3455 Eigenvalues: 151.2469 153.8346 192.2210 7 C Isotropic = 140.6238 Anisotropy = 9.8565 XX= 136.2456 YX= 4.6048 ZX= -11.8965 XY= -1.5801 YY= 145.4803 ZY= 3.6415 XZ= -4.3675 YZ= 1.0708 ZZ= 140.1454 Eigenvalues: 129.3962 145.2804 147.1948 8 C Isotropic = -23.9356 Anisotropy = 187.7070 XX= -83.7934 YX= -41.2987 ZX= -5.0094 XY= -40.5552 YY= 91.7460 ZY= -7.4306 XZ= -1.0903 YZ= -10.9760 ZZ= -79.7595 Eigenvalues: -94.5744 -78.4349 101.2024 9 C Isotropic = 135.1270 Anisotropy = 23.5913 XX= 147.5113 YX= 1.5693 ZX= -12.3012 XY= -4.0591 YY= 133.9219 ZY= 0.4713 XZ= -6.4586 YZ= -1.2236 ZZ= 123.9476 Eigenvalues: 120.6256 133.9008 150.8545 10 C Isotropic = 169.2676 Anisotropy = 13.6483 XX= 172.5847 YX= 8.3289 ZX= -0.6630 XY= 7.7760 YY= 167.1096 ZY= 1.6041 XZ= -1.6891 YZ= 2.9700 ZZ= 168.1086 Eigenvalues: 160.4915 168.9449 178.3665 11 C Isotropic = 150.0018 Anisotropy = 25.3884 XX= 138.0712 YX= -3.3747 ZX= 6.0407 XY= 4.4962 YY= 150.0263 ZY= -0.3445 XZ= 17.8069 YZ= -2.6178 ZZ= 161.9079 Eigenvalues: 133.0610 150.0169 166.9274 12 C Isotropic = 101.5238 Anisotropy = 48.7326 XX= 105.0404 YX= -9.4920 ZX= 10.3774 XY= 0.8489 YY= 132.1576 ZY= -8.5457 XZ= 20.2197 YZ= -3.7256 ZZ= 67.3733 Eigenvalues: 61.6730 108.8861 134.0122 13 C Isotropic = 131.5311 Anisotropy = 17.9276 XX= 143.3997 YX= 3.5426 ZX= 0.4941 XY= -4.2016 YY= 128.8795 ZY= 2.4998 XZ= 2.1224 YZ= 2.2974 ZZ= 122.3141 Eigenvalues: 121.4486 129.6618 143.4828 14 C Isotropic = 156.8404 Anisotropy = 27.4617 XX= 171.1867 YX= -2.5576 ZX= -8.6580 XY= -7.1457 YY= 167.8643 ZY= -4.2559 XZ= -5.8569 YZ= -0.7486 ZZ= 131.4703 Eigenvalues: 129.8938 165.4793 175.1482 15 C Isotropic = 67.4892 Anisotropy = 147.4545 XX= 36.1198 YX= -11.7445 ZX= 37.4028 XY= -12.4178 YY= 164.4307 ZY= 14.8361 XZ= 40.0767 YZ= 4.3718 ZZ= 1.9171 Eigenvalues: -24.4646 61.1401 165.7922 16 C Isotropic = 47.0455 Anisotropy = 141.4357 XX= 27.8518 YX= -16.4343 ZX= 32.1234 XY= -19.3657 YY= 136.8061 ZY= 16.2654 XZ= 28.3087 YZ= 25.9834 ZZ= -23.5215 Eigenvalues: -41.5023 41.3027 141.3359 17 C Isotropic = 165.0786 Anisotropy = 20.6012 XX= 151.4698 YX= 1.3508 ZX= 5.3234 XY= 9.9353 YY= 169.8566 ZY= 4.7372 XZ= -2.0738 YZ= 6.8318 ZZ= 173.9095 Eigenvalues: 149.8760 166.5471 178.8128 18 C Isotropic = 161.1600 Anisotropy = 25.0401 XX= 149.2017 YX= 5.6011 ZX= -9.3986 XY= 5.1428 YY= 163.9214 ZY= -7.1661 XZ= -7.7747 YZ= -5.5679 ZZ= 170.3569 Eigenvalues: 145.6211 160.0056 177.8534 19 H Isotropic = 28.5878 Anisotropy = 3.1896 XX= 29.4094 YX= -0.0168 ZX= -0.3777 XY= -0.1422 YY= 25.8053 ZY= -0.4150 XZ= -0.3460 YZ= -0.7602 ZZ= 30.5485 Eigenvalues: 25.7295 29.3197 30.7141 20 C Isotropic = 162.8492 Anisotropy = 25.5174 XX= 153.1530 YX= -9.8167 ZX= 5.5794 XY= -14.8415 YY= 169.0939 ZY= -8.1401 XZ= 1.7700 YZ= -4.7469 ZZ= 166.3009 Eigenvalues: 146.4411 162.2458 179.8608 21 S Isotropic = 370.2857 Anisotropy = 357.8847 XX= 443.8794 YX= 175.8206 ZX= 85.2984 XY= 154.8381 YY= 438.8279 ZY= -26.0542 XZ= 19.4377 YZ= 1.0158 ZZ= 228.1499 Eigenvalues: 199.0539 302.9278 608.8755 22 C Isotropic = 151.5975 Anisotropy = 34.0817 XX= 168.8168 YX= -9.1177 ZX= 3.5250 XY= -6.3486 YY= 161.1241 ZY= -11.4732 XZ= -10.2543 YZ= -18.9845 ZZ= 124.8517 Eigenvalues: 118.6233 161.8506 174.3186 23 C Isotropic = 146.2182 Anisotropy = 34.4519 XX= 160.8765 YX= 11.5697 ZX= 11.1111 XY= -0.8095 YY= 161.5605 ZY= -14.9220 XZ= 30.3232 YZ= -16.5773 ZZ= 116.2177 Eigenvalues: 103.3385 166.1300 169.1862 24 S Isotropic = 390.5523 Anisotropy = 422.6923 XX= 559.6148 YX= -136.5878 ZX= 118.4335 XY= -144.3305 YY= 348.4242 ZY= -83.4615 XZ= 82.7120 YZ= -101.8355 ZZ= 263.6181 Eigenvalues: 203.7665 295.5433 672.3472 25 H Isotropic = 29.3085 Anisotropy = 6.9569 XX= 28.0322 YX= -0.3588 ZX= -1.2330 XY= 1.5427 YY= 31.4105 ZY= -4.8501 XZ= -0.2819 YZ= -2.2897 ZZ= 28.4828 Eigenvalues: 26.0408 27.9383 33.9464 26 H Isotropic = 29.3369 Anisotropy = 3.6947 XX= 30.6108 YX= -0.0312 ZX= -0.0452 XY= -0.2494 YY= 31.3339 ZY= 2.7418 XZ= -1.8538 YZ= 0.0256 ZZ= 26.0659 Eigenvalues: 25.5675 30.6431 31.8000 27 H Isotropic = 29.6326 Anisotropy = 7.4384 XX= 33.1755 YX= 2.4108 ZX= 0.1940 XY= 3.0607 YY= 29.2190 ZY= -0.4935 XZ= 1.0911 YZ= -0.3385 ZZ= 26.5033 Eigenvalues: 26.2127 28.0935 34.5915 28 H Isotropic = 29.6166 Anisotropy = 11.8796 XX= 34.8429 YX= -4.9974 ZX= 1.4120 XY= -4.6402 YY= 27.0661 ZY= -0.5149 XZ= 2.2952 YZ= -1.1545 ZZ= 26.9408 Eigenvalues: 24.7613 26.5521 37.5363 29 H Isotropic = 30.2567 Anisotropy = 8.0001 XX= 32.5509 YX= 3.1163 ZX= 0.2804 XY= 3.0328 YY= 30.5707 ZY= 3.4671 XZ= 1.3273 YZ= 2.5893 ZZ= 27.6487 Eigenvalues: 25.5858 29.5943 35.5901 30 H Isotropic = 30.8306 Anisotropy = 9.1606 XX= 28.4637 YX= -0.8581 ZX= -1.2211 XY= -0.9493 YY= 30.5878 ZY= 4.2581 XZ= -1.0839 YZ= 4.6373 ZZ= 33.4405 Eigenvalues: 27.3404 28.2138 36.9377 31 H Isotropic = 30.9221 Anisotropy = 9.2629 XX= 33.1647 YX= 2.4371 ZX= -3.3400 XY= 1.9539 YY= 28.0384 ZY= -1.7482 XZ= -4.1002 YZ= -2.0441 ZZ= 31.5633 Eigenvalues: 27.1047 28.5644 37.0974 32 H Isotropic = 29.1107 Anisotropy = 9.5853 XX= 30.5382 YX= -4.5473 ZX= 0.7046 XY= -6.1583 YY= 26.0354 ZY= -2.2809 XZ= 1.7307 YZ= -3.1931 ZZ= 30.7585 Eigenvalues: 22.1598 29.6714 35.5009 33 H Isotropic = 30.8212 Anisotropy = 9.8379 XX= 29.8903 YX= -4.3665 ZX= -1.0046 XY= -4.0689 YY= 34.3917 ZY= 2.5836 XZ= -0.2104 YZ= 1.4686 ZZ= 28.1817 Eigenvalues: 27.0014 28.0825 37.3799 34 H Isotropic = 30.1784 Anisotropy = 7.9465 XX= 31.0187 YX= -3.9887 ZX= 1.8618 XY= -4.1424 YY= 27.2817 ZY= -3.1641 XZ= 0.3473 YZ= -2.1184 ZZ= 32.2350 Eigenvalues: 24.3142 30.7450 35.4761 35 H Isotropic = 30.8648 Anisotropy = 9.6703 XX= 37.2593 YX= 1.1514 ZX= -1.0338 XY= -0.4804 YY= 27.6213 ZY= -0.3826 XZ= -0.1869 YZ= -0.4380 ZZ= 27.7137 Eigenvalues: 27.2520 28.0307 37.3117 36 H Isotropic = 29.8420 Anisotropy = 6.9142 XX= 29.8520 YX= -2.5647 ZX= -0.5054 XY= -3.0693 YY= 31.6334 ZY= 1.8726 XZ= -1.0965 YZ= 2.3821 ZZ= 28.0406 Eigenvalues: 26.9094 28.1651 34.4515 37 H Isotropic = 30.1511 Anisotropy = 11.2232 XX= 27.9327 YX= 1.1329 ZX= -0.8390 XY= 1.0722 YY= 25.4057 ZY= 2.5647 XZ= -0.3996 YZ= 2.3909 ZZ= 37.1148 Eigenvalues: 24.4817 28.3382 37.6332 38 H Isotropic = 29.7920 Anisotropy = 5.8878 XX= 31.8605 YX= 2.8967 ZX= -1.4097 XY= 3.1092 YY= 25.6230 ZY= 1.1761 XZ= -1.6541 YZ= 1.0842 ZZ= 31.8926 Eigenvalues: 24.0715 31.5873 33.7172 39 H Isotropic = 29.3672 Anisotropy = 5.9002 XX= 28.1799 YX= -0.3686 ZX= 1.5224 XY= -0.5462 YY= 29.3542 ZY= -1.8784 XZ= 2.3775 YZ= -3.3500 ZZ= 30.5674 Eigenvalues: 26.5841 28.2168 33.3006 40 H Isotropic = 29.3848 Anisotropy = 7.0531 XX= 33.2703 YX= -0.0219 ZX= 0.1290 XY= 2.2678 YY= 31.1453 ZY= 4.5348 XZ= -0.5086 YZ= 3.5764 ZZ= 23.7389 Eigenvalues: 21.9153 32.1523 34.0869 41 H Isotropic = 29.0451 Anisotropy = 5.9603 XX= 32.6208 YX= -1.0831 ZX= 0.1987 XY= -0.6489 YY= 27.0012 ZY= -2.9881 XZ= 1.4094 YZ= -1.5198 ZZ= 27.5133 Eigenvalues: 24.9871 29.1295 33.0186 42 H Isotropic = 26.5953 Anisotropy = 7.1120 XX= 31.3297 YX= 0.5476 ZX= 0.6627 XY= -0.1334 YY= 24.8841 ZY= 1.3115 XZ= -0.8611 YZ= 1.9489 ZZ= 23.5720 Eigenvalues: 22.4664 25.9828 31.3366 43 H Isotropic = 29.4692 Anisotropy = 9.8626 XX= 28.9744 YX= -2.4182 ZX= 1.1040 XY= -2.6302 YY= 31.7832 ZY= -5.3831 XZ= 1.0169 YZ= -4.3798 ZZ= 27.6500 Eigenvalues: 24.3497 28.0136 36.0443 44 H Isotropic = 29.0166 Anisotropy = 7.4556 XX= 33.8372 YX= -0.0847 ZX= -0.1180 XY= 0.3264 YY= 25.6526 ZY= -1.2852 XZ= -1.7595 YZ= -1.4467 ZZ= 27.5602 Eigenvalues: 24.9281 28.1348 33.9870 45 H Isotropic = 30.1210 Anisotropy = 6.3393 XX= 30.8112 YX= -2.1170 ZX= -0.5887 XY= -1.5900 YY= 29.2358 ZY= 3.4025 XZ= -1.1503 YZ= 3.6366 ZZ= 30.3160 Eigenvalues: 26.0503 29.9655 34.3472 46 H Isotropic = 29.4763 Anisotropy = 9.7737 XX= 31.0590 YX= -0.2661 ZX= 4.3841 XY= -0.2752 YY= 25.6878 ZY= 0.0981 XZ= 4.8363 YZ= 0.1605 ZZ= 31.6822 Eigenvalues: 25.6149 26.8219 35.9921 47 H Isotropic = 31.1543 Anisotropy = 8.8136 XX= 30.2948 YX= 1.7666 ZX= 0.1012 XY= 1.4203 YY= 36.5180 ZY= -0.5839 XZ= 0.9307 YZ= -2.0240 ZZ= 26.6502 Eigenvalues: 26.3430 30.0899 37.0301 48 H Isotropic = 30.0012 Anisotropy = 5.1288 XX= 32.8063 YX= 0.3208 ZX= -1.6820 XY= -2.2234 YY= 31.0409 ZY= -0.1203 XZ= -1.2075 YZ= -0.6139 ZZ= 26.1563 Eigenvalues: 25.7965 30.7866 33.4204 49 H Isotropic = 30.5814 Anisotropy = 7.4749 XX= 29.0256 YX= 0.7512 ZX= 1.3329 XY= -1.0864 YY= 29.0063 ZY= -3.8986 XZ= 1.7886 YZ= -2.2499 ZZ= 33.7124 Eigenvalues: 27.2881 28.8915 35.5647 50 H Isotropic = 28.7174 Anisotropy = 10.8445 XX= 30.8749 YX= 0.3118 ZX= -4.5501 XY= -0.0164 YY= 23.7558 ZY= -1.1451 XZ= -4.7591 YZ= -1.3255 ZZ= 31.5216 Eigenvalues: 23.4965 26.7086 35.9471 51 H Isotropic = 28.7455 Anisotropy = 13.0690 XX= 32.2648 YX= 5.2038 ZX= 1.6247 XY= 6.4739 YY= 30.6322 ZY= 0.5875 XZ= 1.4060 YZ= -0.2129 ZZ= 23.3395 Eigenvalues: 22.9486 25.8298 37.4581 52 H Isotropic = 28.5252 Anisotropy = 13.1598 XX= 36.0507 YX= -3.0044 ZX= 0.1483 XY= -4.0519 YY= 27.0483 ZY= 0.0562 XZ= 1.0399 YZ= -0.6839 ZZ= 22.4765 Eigenvalues: 22.4436 25.8335 37.2984 53 H Isotropic = 28.4383 Anisotropy = 12.0580 XX= 28.0555 YX= 2.7446 ZX= 5.1928 XY= 2.9586 YY= 24.6260 ZY= 0.4155 XZ= 5.4405 YZ= 0.5895 ZZ= 32.6333 Eigenvalues: 22.3393 26.4985 36.4769 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 54 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 4.7113, EpsInf= 2.0906) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 162 degrees of freedom in the 1st order CPHF. IDoFFX=5 NUNeed= 162. 159 vectors produced by pass 0 Test12= 3.88D-14 1.00D-09 XBig12= 2.26D+02 4.00D+00. AX will form 159 AO Fock derivatives at one time. 159 vectors produced by pass 1 Test12= 3.88D-14 1.00D-09 XBig12= 2.35D+01 7.54D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.53D-01 9.77D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.65D-04 2.33D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 9.94D-07 1.14D-04. 88 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 8.25D-10 2.30D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 6.52D-13 5.74D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 7.65D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.08D-14 Solved reduced A of dimension 891 with 162 vectors. Isotropic polarizability for W= 0.000000 303.38 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.109472D+02 0.340568D+02 -0.350945D+01 2 -0.175507D+02 -0.807521D-01 0.787177D+02 3 -0.202561D+02 0.125311D+02 -0.756333D+01 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.107862D+02 0.458259D+02 0.379591D+02 2 -0.565518D+02 0.137810D-01 0.140966D+03 3 -0.382887D+02 0.186953D+02 -0.108000D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.112549D+01 -0.546725D+01 0.590017D+01 2 -0.546725D+01 0.169537D+01 -0.285454D+01 3 0.590017D+01 -0.285454D+01 0.273322D+01 OR G Eigenvalues: -6.6426 -0.6721 10.6178 Iso= -1.1010 Eigenvectors: (1) 0.824328 0.405149 -0.395395 (2) -0.035859 0.734406 0.677763 (3) 0.564975 -0.544521 0.619920 w= 0.000000 a.u., Optical Rotation Beta= -1.1010 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -121.39 deg. AAT (total): 0.1974 1.1965 0.6941 -1.8699 -0.3223 -0.1455 -1.1093 0.5967 0.0978 -0.2728 0.1442 0.9692 0.2367 -0.0879 -1.1086 -0.1891 0.0759 0.1974 0.0583 0.0110 -0.3052 -0.1311 0.0763 0.5545 0.1035 -0.1487 -0.0611 0.0275 0.0060 0.0956 0.0034 -0.0600 -0.1823 0.0687 0.1991 -0.0459 0.0526 0.2403 0.1007 -0.2000 -0.1411 0.0454 0.0106 0.0517 0.0836 0.0303 0.0408 -0.0065 0.0698 -0.0163 -0.0090 0.0126 -0.0877 -0.0214 0.0451 -0.0818 0.3167 -0.0378 0.0060 -0.0918 -0.0184 -0.1036 -0.1710 -0.0306 -0.5302 -1.4486 0.9146 0.1351 -0.0384 1.0329 -0.5268 -0.0602 0.1509 -0.0650 0.1292 0.0885 0.0712 1.0591 0.0094 0.0182 -0.1352 0.0108 0.0370 0.0419 0.0003 0.0122 -0.0610 -0.0703 -0.0746 0.0802 -0.0052 -0.0157 -0.0885 0.0503 -0.0042 -0.0361 0.1194 0.1460 0.0103 0.0212 0.2707 0.0243 -0.1913 -0.0886 -0.0553 -0.0540 0.5073 0.0850 -0.0209 0.0212 -0.0718 0.0105 0.0450 -0.2592 -0.0543 -0.0564 0.0455 -0.0349 -0.0702 -0.1294 0.1833 -0.0924 0.6189 0.0773 -0.0099 0.0408 0.0384 0.0313 0.0955 -0.2342 0.0384 -0.2576 0.0260 0.2599 -0.0618 -0.0179 0.0232 0.1248 0.0573 -0.1755 -0.1287 -0.1800 -0.2975 0.1604 -0.0724 -0.0136 -0.2092 0.4591 0.1089 0.1346 0.1054 -0.0794 0.0310 -0.0300 -0.1005 0.0587 0.0803 0.0170 0.0085 0.0123 -0.0055 0.1278 0.0100 -0.2018 -0.0452 0.1157 -0.0267 -0.0007 0.0143 0.0153 0.0195 -0.0468 0.0194 -0.0668 -0.0212 0.0471 0.2015 -0.1663 -0.0361 0.0976 0.0862 -0.0423 -0.2782 -0.1100 0.0492 0.2681 0.6598 -0.2701 -0.1948 -0.0562 -0.0772 0.9161 -0.0238 -0.0290 -0.0691 0.1309 0.1716 0.2480 0.1426 0.0148 -0.7500 0.0655 0.2740 -0.0918 -0.1469 0.0951 -0.1685 -0.0031 0.0284 0.1527 -0.0098 -0.0145 0.1906 -0.5302 -0.6286 -0.1658 0.0331 -0.1282 -0.0733 0.1743 -0.0723 0.0862 -0.0321 -0.0159 0.0758 0.0574 0.1039 -0.1448 -0.2357 0.1318 -0.1447 0.0285 0.0965 -0.2437 -0.0036 0.0054 -0.0780 0.0397 -0.0390 -0.1589 0.0139 -0.0497 0.0241 -0.0405 0.0807 0.1125 0.0596 0.0889 -0.0692 -0.1841 -0.0821 0.0174 0.0699 -0.0264 -0.0880 0.0371 -0.1403 0.1469 0.1342 -0.0377 0.0346 -0.0004 -0.1349 0.1544 -0.1044 0.2548 -0.2690 -0.2250 0.0948 -0.1676 -0.1320 -0.0044 -0.2884 -0.0124 0.0640 0.1164 0.0821 -0.1919 0.0291 -0.0439 -0.0444 -0.0928 0.1309 -0.0570 0.0620 0.1575 0.1511 0.1034 -0.0025 -0.0504 0.1799 0.1650 0.2518 -0.3513 -0.1056 0.0166 -0.2815 0.0351 0.1726 0.0907 -0.1712 -0.1736 0.1308 0.1492 0.5064 0.1672 -0.0092 -0.1174 -0.3936 0.0021 -0.0953 -0.0464 0.0553 -0.2136 0.1132 -0.0999 -0.1526 -0.1262 0.2587 0.1331 -0.0440 0.1082 0.1204 -0.0610 0.0272 0.0524 0.0670 -0.0973 -0.0491 0.0259 -0.1658 -0.2116 0.0241 0.0298 -0.0480 -0.0094 -0.0530 -0.0368 -0.1002 0.0244 0.1779 0.0139 -0.1199 -0.0936 0.0163 0.1172 0.1485 0.2209 -0.1359 -0.1383 -0.0387 0.0808 -0.0931 0.0688 0.1105 0.0474 -0.2247 -0.0651 0.0190 -0.1418 0.0164 0.2741 0.0893 -0.1766 0.0009 0.0133 0.1300 -0.0394 0.0476 0.0291 -0.2043 -0.0439 -0.1677 -0.0783 0.0542 0.1209 0.0186 0.0005 -0.0278 0.0975 0.1919 0.0544 0.0224 0.0181 -0.1380 -0.1304 -0.0648 -0.0725 -0.2536 -0.1791 -0.0679 -0.0247 -0.0486 0.0682 0.2822 0.1046 -0.0201 -0.1185 0.0315 0.0806 0.2475 -0.2417 0.1630 0.2498 -0.1773 -0.0181 0.0739 0.0312 -0.0024 -0.0866 0.0553 -0.0974 -0.1468 0.1111 -0.0842 0.0492 0.1328 -0.0708 0.0231 0.2959 0.1494 -0.0403 0.0536 0.1424 0.1474 0.0975 -0.0924 -0.0305 -0.3081 0.0803 0.0721 -0.2138 -0.0436 -0.2257 -0.0630 0.1388 0.0042 -0.0530 -0.1925 0.0202 0.1080 -0.0736 0.3076 -0.2604 -0.0739 -0.1092 0.0297 0.0878 -0.3421 0.0321 0.0472 -0.1500 0.1963 0.0838 -0.0483 0.0534 -0.0949 0.2008 -0.0021 0.0225 0.1793 -0.1751 -0.0974 -0.0663 0.0260 0.0418 0.1885 0.0160 -0.0752 -0.1977 0.2162 0.1033 -0.1580 0.1207 -0.0101 -0.3408 0.0975 End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87765 -88.87221 -19.13051 -10.27544 -10.25838 Alpha occ. eigenvalues -- -10.22373 -10.22045 -10.20880 -10.20653 -10.19796 Alpha occ. eigenvalues -- -10.19715 -10.18979 -10.18880 -10.18799 -10.18657 Alpha occ. eigenvalues -- -10.18339 -10.18231 -10.18188 -10.18121 -10.17766 Alpha occ. eigenvalues -- -10.17505 -10.17129 -10.16195 -7.93872 -7.93292 Alpha occ. eigenvalues -- -5.90373 -5.90039 -5.89812 -5.89451 -5.89328 Alpha occ. eigenvalues -- -5.88745 -1.03411 -0.86829 -0.85924 -0.82712 Alpha occ. eigenvalues -- -0.78894 -0.77430 -0.75691 -0.75511 -0.73558 Alpha occ. eigenvalues -- -0.72885 -0.70240 -0.67400 -0.67227 -0.65728 Alpha occ. eigenvalues -- -0.64509 -0.62009 -0.60034 -0.58967 -0.58435 Alpha occ. eigenvalues -- -0.55561 -0.52020 -0.50716 -0.50034 -0.48926 Alpha occ. eigenvalues -- -0.48093 -0.47314 -0.47080 -0.45635 -0.45392 Alpha occ. eigenvalues -- -0.44208 -0.43969 -0.43537 -0.43099 -0.41956 Alpha occ. eigenvalues -- -0.41493 -0.40595 -0.40051 -0.39895 -0.39422 Alpha occ. eigenvalues -- -0.38991 -0.38491 -0.37836 -0.37333 -0.36849 Alpha occ. eigenvalues -- -0.36487 -0.36188 -0.35834 -0.35068 -0.34471 Alpha occ. eigenvalues -- -0.33974 -0.33506 -0.33364 -0.32583 -0.32128 Alpha occ. eigenvalues -- -0.31977 -0.31505 -0.30340 -0.30135 -0.29275 Alpha occ. eigenvalues -- -0.28927 -0.23833 -0.23273 -0.23174 -0.22484 Alpha virt. eigenvalues -- -0.01827 0.00338 0.01493 0.04269 0.06487 Alpha virt. eigenvalues -- 0.07003 0.07673 0.08277 0.09899 0.10418 Alpha virt. eigenvalues -- 0.11321 0.11917 0.12240 0.12810 0.13725 Alpha virt. eigenvalues -- 0.14166 0.14542 0.14674 0.14939 0.15441 Alpha virt. eigenvalues -- 0.16244 0.16359 0.16758 0.17482 0.17852 Alpha virt. eigenvalues -- 0.18249 0.18723 0.18861 0.19182 0.19579 Alpha virt. eigenvalues -- 0.19719 0.20224 0.21304 0.21507 0.21842 Alpha virt. eigenvalues -- 0.22245 0.22409 0.22860 0.23722 0.23953 Alpha virt. eigenvalues -- 0.24191 0.24408 0.25086 0.25177 0.25987 Alpha virt. eigenvalues -- 0.26216 0.27102 0.27848 0.27941 0.28291 Alpha virt. eigenvalues -- 0.29608 0.30830 0.31188 0.33042 0.34085 Alpha virt. eigenvalues -- 0.36066 0.37053 0.37333 0.38779 0.40330 Alpha virt. eigenvalues -- 0.40658 0.41805 0.42673 0.44328 0.45620 Alpha virt. eigenvalues -- 0.46459 0.47477 0.49470 0.50462 0.50808 Alpha virt. eigenvalues -- 0.51484 0.52339 0.53003 0.53494 0.53585 Alpha virt. eigenvalues -- 0.54743 0.55593 0.57143 0.57826 0.58191 Alpha virt. eigenvalues -- 0.58908 0.59684 0.60004 0.60537 0.61701 Alpha virt. eigenvalues -- 0.62361 0.62803 0.63573 0.63726 0.65267 Alpha virt. eigenvalues -- 0.65674 0.66645 0.67168 0.67689 0.68577 Alpha virt. eigenvalues -- 0.68786 0.70337 0.71007 0.71588 0.72296 Alpha virt. eigenvalues -- 0.72443 0.73311 0.74657 0.75210 0.76547 Alpha virt. eigenvalues -- 0.77020 0.77291 0.78950 0.79663 0.80462 Alpha virt. eigenvalues -- 0.80695 0.81684 0.82367 0.82737 0.83833 Alpha virt. eigenvalues -- 0.83929 0.84195 0.84920 0.85391 0.85854 Alpha virt. eigenvalues -- 0.86156 0.86179 0.86894 0.87281 0.87717 Alpha virt. eigenvalues -- 0.88521 0.88886 0.89055 0.89326 0.90009 Alpha virt. eigenvalues -- 0.90241 0.90566 0.91120 0.92274 0.92480 Alpha virt. eigenvalues -- 0.93161 0.93702 0.94467 0.94677 0.94956 Alpha virt. eigenvalues -- 0.95299 0.96359 0.96626 0.96893 0.98215 Alpha virt. eigenvalues -- 0.98678 0.98714 0.99989 1.00618 1.00976 Alpha virt. eigenvalues -- 1.01671 1.02312 1.02462 1.03537 1.04552 Alpha virt. eigenvalues -- 1.04798 1.06168 1.06726 1.07834 1.10311 Alpha virt. eigenvalues -- 1.11049 1.12247 1.13915 1.14733 1.15414 Alpha virt. eigenvalues -- 1.18922 1.20187 1.20740 1.24043 1.24564 Alpha virt. eigenvalues -- 1.26859 1.27951 1.29640 1.30510 1.32691 Alpha virt. eigenvalues -- 1.33291 1.34110 1.37922 1.40033 1.41425 Alpha virt. eigenvalues -- 1.41804 1.42488 1.43894 1.45169 1.46165 Alpha virt. eigenvalues -- 1.48503 1.49350 1.51646 1.52722 1.53748 Alpha virt. eigenvalues -- 1.55936 1.57332 1.58721 1.59305 1.60684 Alpha virt. eigenvalues -- 1.62052 1.63884 1.64609 1.65083 1.66756 Alpha virt. eigenvalues -- 1.68572 1.69460 1.70679 1.71612 1.73405 Alpha virt. eigenvalues -- 1.74438 1.74829 1.76365 1.76929 1.77827 Alpha virt. eigenvalues -- 1.78294 1.78719 1.80500 1.81573 1.81935 Alpha virt. eigenvalues -- 1.82684 1.84173 1.85065 1.85821 1.85975 Alpha virt. eigenvalues -- 1.87058 1.87715 1.88434 1.89172 1.89892 Alpha virt. eigenvalues -- 1.90461 1.91078 1.92025 1.93100 1.94429 Alpha virt. eigenvalues -- 1.94721 1.95092 1.96392 1.97677 1.98368 Alpha virt. eigenvalues -- 1.98513 2.00013 2.01045 2.01895 2.03312 Alpha virt. eigenvalues -- 2.04121 2.04680 2.05171 2.05466 2.05874 Alpha virt. eigenvalues -- 2.06409 2.07124 2.07535 2.08515 2.09126 Alpha virt. eigenvalues -- 2.09422 2.11596 2.12204 2.12654 2.13863 Alpha virt. eigenvalues -- 2.14395 2.14707 2.15279 2.16015 2.16887 Alpha virt. eigenvalues -- 2.17472 2.18676 2.19751 2.20191 2.20496 Alpha virt. eigenvalues -- 2.21762 2.23508 2.24023 2.24844 2.25003 Alpha virt. eigenvalues -- 2.26342 2.26759 2.28088 2.28357 2.30015 Alpha virt. eigenvalues -- 2.31057 2.31566 2.33055 2.33812 2.34585 Alpha virt. eigenvalues -- 2.35973 2.37329 2.38433 2.38703 2.40594 Alpha virt. eigenvalues -- 2.40906 2.41239 2.42267 2.43445 2.44197 Alpha virt. eigenvalues -- 2.45323 2.46764 2.46997 2.48504 2.48799 Alpha virt. eigenvalues -- 2.49233 2.49679 2.50549 2.51019 2.52930 Alpha virt. eigenvalues -- 2.54538 2.54814 2.55414 2.58174 2.58708 Alpha virt. eigenvalues -- 2.59720 2.61419 2.61873 2.63296 2.64542 Alpha virt. eigenvalues -- 2.65209 2.66494 2.66995 2.68177 2.68778 Alpha virt. eigenvalues -- 2.69302 2.69723 2.70025 2.71540 2.71819 Alpha virt. eigenvalues -- 2.73338 2.74054 2.75044 2.75325 2.76222 Alpha virt. eigenvalues -- 2.77808 2.79029 2.79397 2.80379 2.80730 Alpha virt. eigenvalues -- 2.81710 2.82196 2.84051 2.84533 2.85274 Alpha virt. eigenvalues -- 2.86230 2.87673 2.88507 2.88765 2.90210 Alpha virt. eigenvalues -- 2.91156 2.91535 2.92575 2.93141 2.94250 Alpha virt. eigenvalues -- 2.94520 2.95501 2.97843 2.99903 3.02169 Alpha virt. eigenvalues -- 3.03729 3.05166 3.06753 3.10743 3.14264 Alpha virt. eigenvalues -- 3.21403 3.22690 3.24363 3.25717 3.26597 Alpha virt. eigenvalues -- 3.28683 3.30249 3.32797 3.34442 3.35133 Alpha virt. eigenvalues -- 3.37439 3.37900 3.39109 3.43029 3.43737 Alpha virt. eigenvalues -- 3.44341 3.44753 3.45478 3.46060 3.47237 Alpha virt. eigenvalues -- 3.47722 3.49137 3.50245 3.50844 3.51435 Alpha virt. eigenvalues -- 3.51680 3.54164 3.55660 3.58039 3.59614 Alpha virt. eigenvalues -- 3.93842 4.00849 4.14761 4.21625 4.28817 Alpha virt. eigenvalues -- 4.34906 4.37002 4.39784 4.46085 4.46867 Alpha virt. eigenvalues -- 4.54525 4.56390 4.57780 4.58573 4.63601 Alpha virt. eigenvalues -- 4.67697 4.73363 4.75371 4.77625 4.83043 Alpha virt. eigenvalues -- 4.85934 4.90862 4.94914 Condensed to atoms (all electrons): Mulliken charges: 1 1 O -0.508526 2 C -0.253347 3 C -0.053951 4 C -0.185612 5 C -0.342167 6 C -0.315040 7 C 0.000120 8 C 0.443894 9 C -0.013834 10 C -0.199500 11 C -0.148738 12 C -0.289609 13 C -0.039804 14 C -0.236992 15 C -0.159343 16 C 0.120704 17 C -0.238097 18 C -0.197717 19 H 0.119455 20 C -0.320286 21 S 0.082554 22 C -0.340220 23 C -0.335903 24 S 0.065987 25 H 0.123398 26 H 0.114047 27 H 0.093375 28 H 0.101247 29 H 0.099094 30 H 0.099096 31 H 0.094375 32 H 0.132136 33 H 0.106438 34 H 0.103697 35 H 0.103223 36 H 0.110847 37 H 0.102824 38 H 0.109885 39 H 0.116260 40 H 0.130786 41 H 0.107876 42 H 0.101406 43 H 0.112826 44 H 0.104655 45 H 0.101060 46 H 0.104514 47 H 0.103389 48 H 0.120809 49 H 0.129164 50 H 0.154497 51 H 0.157785 52 H 0.152965 53 H 0.154294 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.508526 2 C -0.015902 3 C 0.039424 4 C 0.014730 5 C -0.016560 6 C -0.001681 7 C 0.000120 8 C 0.443894 9 C -0.013834 10 C 0.014171 11 C 0.077408 12 C -0.289609 13 C 0.079651 14 C 0.001670 15 C -0.057936 16 C 0.120704 17 C -0.020616 18 C 0.007857 20 C 0.033076 21 S 0.082554 22 C -0.027937 23 C -0.028644 24 S 0.065987 APT charges: 1 1 O -0.900173 2 C -0.114817 3 C 0.153580 4 C 0.055287 5 C 0.012639 6 C 0.086163 7 C 0.136535 8 C 0.979214 9 C -0.071467 10 C 0.142797 11 C -0.012775 12 C 0.443324 13 C 0.060319 14 C 0.058229 15 C -0.095516 16 C 0.008782 17 C 0.057532 18 C 0.067344 19 H -0.015678 20 C 0.012525 21 S -0.274077 22 C 0.138154 23 C 0.157726 24 S -0.296779 25 H -0.034577 26 H -0.005947 27 H -0.087980 28 H -0.019581 29 H -0.046733 30 H -0.034723 31 H -0.037369 32 H 0.065887 33 H -0.037690 34 H -0.016624 35 H -0.052072 36 H -0.029243 37 H -0.072091 38 H -0.028967 39 H -0.037298 40 H -0.039371 41 H -0.011001 42 H 0.021294 43 H -0.052574 44 H -0.024636 45 H -0.028484 46 H -0.058230 47 H -0.034708 48 H 0.003768 49 H 0.014064 50 H -0.038210 51 H 0.004804 52 H -0.026676 53 H -0.043899 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.900173 2 C -0.155341 3 C 0.065600 4 C -0.011027 5 C 0.006435 6 C -0.020222 7 C 0.136535 8 C 0.979214 9 C -0.071467 10 C 0.041462 11 C -0.079040 12 C 0.443324 13 C 0.044641 14 C 0.007857 15 C -0.074221 16 C 0.008782 17 C -0.019678 18 C -0.019369 20 C -0.004352 21 S -0.274077 22 C 0.104748 23 C 0.087151 24 S -0.296779 Electronic spatial extent (au): = 8379.5261 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4023 Y= -0.0537 Z= 4.1909 Tot= 4.2105 Quadrupole moment (field-independent basis, Debye-Ang): XX= -133.2990 YY= -158.2768 ZZ= -159.7532 XY= 5.2817 XZ= 3.7885 YZ= 3.9592 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 17.1440 YY= -7.8338 ZZ= -9.3102 XY= 5.2817 XZ= 3.7885 YZ= 3.9592 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.3224 YYY= 18.6008 ZZZ= 16.6370 XYY= 9.6760 XXY= -21.4377 XXZ= 1.0210 XZZ= -9.6068 YZZ= -8.8275 YYZ= 2.7926 XYZ= 0.8006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7418.6939 YYYY= -1798.1637 ZZZZ= -1406.3130 XXXY= 195.2889 XXXZ= 73.3287 YYYX= 32.2412 YYYZ= 2.5386 ZZZX= 16.5960 ZZZY= 13.5103 XXYY= -1671.8003 XXZZ= -1599.7216 YYZZ= -538.3790 XXYZ= -1.1683 YYXZ= 8.7941 ZZXY= -11.8804 N-N= 2.529915843117D+03 E-N=-8.934678688273D+03 KE= 1.640929718863D+03 Exact polarizability: 369.147 4.315 277.054 15.455 1.501 263.928 Approx polarizability: 397.698 3.532 344.893 24.553 0.327 336.927 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -8.1566 -0.0022 -0.0020 -0.0008 2.6753 8.5600 Low frequencies --- 50.5657 71.6369 88.4921 Diagonal vibrational polarizability: 21.3668756 23.4294842 53.3232790 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), Dipole strengths (10**-40 esu**2-cm**2), Rotational strengths (10**-44 esu**2-cm**2), E-M angle = Angle between electric and magnetic dipole transition moments (deg), and normal coordinates: 1 2 3 A A A Frequencies -- 50.5347 71.5854 88.4566 Red. masses -- 3.4121 4.6195 5.3673 Frc consts -- 0.0051 0.0139 0.0247 IR Inten -- 3.2620 1.5395 2.1095 Dip. str. -- 257.5138 85.7924 95.1396 Rot. str. -- 5.4714 1.1185 0.6441 E-M angle -- 66.5497 81.1368 87.1493 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.04 -0.02 0.06 0.12 0.03 0.00 -0.05 -0.09 2 6 0.01 0.00 0.03 0.03 -0.02 0.09 -0.01 0.00 -0.09 3 6 -0.01 -0.02 0.06 0.00 -0.07 0.05 -0.05 0.02 0.01 4 6 -0.01 0.03 -0.05 -0.01 0.10 -0.01 0.04 0.02 -0.08 5 6 0.07 0.02 0.05 0.02 0.05 0.00 0.08 -0.04 0.06 6 6 -0.01 -0.02 0.07 -0.05 -0.09 -0.04 -0.02 0.01 0.15 7 6 0.01 0.00 0.04 -0.01 -0.03 -0.02 0.00 -0.01 0.06 8 6 0.03 0.02 -0.02 0.03 0.06 0.03 -0.01 -0.02 -0.09 9 6 0.00 0.02 -0.05 0.00 0.06 -0.01 0.00 0.01 -0.07 10 6 -0.01 0.01 -0.05 -0.01 0.13 -0.02 0.08 -0.04 0.00 11 6 0.03 -0.01 -0.05 0.02 0.10 0.02 0.12 -0.08 0.03 12 6 0.01 0.00 -0.05 0.01 0.04 0.03 0.02 -0.02 0.04 13 6 0.01 0.02 -0.06 -0.01 0.06 -0.01 -0.02 0.01 -0.05 14 6 0.00 0.01 -0.10 -0.02 0.04 -0.08 -0.01 0.00 -0.12 15 6 0.02 0.02 -0.06 -0.03 0.04 -0.09 0.01 0.00 -0.06 16 6 -0.01 0.00 -0.02 -0.04 -0.02 -0.07 -0.03 0.01 0.00 17 6 -0.07 -0.03 -0.02 -0.08 -0.09 -0.07 -0.10 0.04 0.00 18 6 -0.07 -0.04 0.04 -0.03 -0.13 0.02 -0.12 0.05 0.01 19 1 -0.01 0.04 -0.06 -0.04 0.09 0.00 -0.09 0.03 -0.04 20 6 0.00 0.00 -0.07 -0.02 0.04 -0.04 0.00 0.01 -0.07 21 16 0.02 0.00 -0.05 0.06 -0.03 0.16 0.01 0.00 -0.02 22 6 0.04 -0.03 0.19 0.03 -0.06 0.00 -0.01 -0.02 -0.12 23 6 -0.10 0.00 0.27 0.06 -0.15 -0.14 0.06 0.01 -0.07 24 16 -0.01 -0.02 -0.02 -0.05 -0.04 -0.01 -0.04 0.05 0.26 25 1 0.04 0.00 0.05 0.06 0.01 0.12 0.02 -0.06 -0.11 26 1 -0.01 -0.01 0.03 0.04 -0.05 0.12 -0.02 0.05 -0.14 27 1 -0.01 -0.02 0.10 0.01 -0.09 0.09 -0.05 0.02 0.05 28 1 0.00 0.04 -0.04 -0.01 0.10 0.02 0.08 0.06 -0.09 29 1 -0.02 0.04 -0.06 0.00 0.10 -0.04 0.01 0.05 -0.10 30 1 0.09 0.03 0.03 0.00 0.08 -0.05 0.13 -0.05 0.08 31 1 0.08 0.03 0.10 0.04 0.03 0.04 0.09 -0.03 0.10 32 1 0.09 0.03 0.03 0.04 0.09 0.02 0.10 -0.06 0.00 33 1 0.01 -0.01 0.05 -0.06 -0.05 -0.10 0.01 -0.01 0.18 34 1 -0.06 -0.05 0.07 -0.09 -0.17 -0.05 -0.08 0.04 0.16 35 1 0.00 -0.02 0.13 -0.03 -0.10 0.03 -0.01 0.00 0.19 36 1 -0.03 -0.01 -0.07 -0.01 0.12 -0.06 0.02 -0.08 0.02 37 1 -0.01 0.02 -0.05 -0.02 0.18 -0.02 0.14 -0.03 -0.01 38 1 0.04 -0.04 -0.03 0.02 0.08 0.03 0.16 -0.16 0.10 39 1 0.06 0.00 -0.06 0.06 0.13 0.05 0.21 -0.06 -0.03 40 1 0.01 0.03 -0.15 -0.04 0.08 -0.12 0.00 0.03 -0.18 41 1 -0.03 -0.04 -0.11 -0.02 -0.01 -0.10 -0.04 -0.07 -0.13 42 1 0.05 0.04 -0.06 -0.02 0.09 -0.09 0.06 -0.01 -0.05 43 1 -0.10 -0.04 -0.01 -0.13 -0.13 -0.08 -0.12 0.05 0.04 44 1 -0.09 -0.02 -0.06 -0.10 -0.06 -0.10 -0.12 0.04 -0.05 45 1 -0.07 -0.05 0.03 -0.01 -0.14 0.05 -0.14 0.06 -0.03 46 1 -0.09 -0.06 0.06 -0.04 -0.20 0.01 -0.14 0.06 0.05 47 1 -0.02 0.02 -0.07 -0.05 0.06 -0.02 0.03 0.00 -0.13 48 1 -0.02 -0.01 -0.09 -0.05 0.01 -0.09 0.04 0.04 -0.03 49 1 0.02 -0.01 -0.08 0.03 0.02 -0.05 -0.05 -0.01 -0.06 50 1 0.18 -0.07 0.23 -0.05 0.04 -0.03 -0.09 -0.07 -0.12 51 1 0.00 -0.02 0.25 0.09 -0.12 0.03 0.03 -0.01 -0.21 52 1 -0.04 0.00 0.47 -0.01 -0.17 -0.31 0.00 -0.03 -0.18 53 1 -0.33 0.04 0.27 0.23 -0.25 -0.13 0.24 0.08 -0.09 4 5 6 A A A Frequencies -- 114.1560 139.1398 165.8510 Red. masses -- 4.5253 3.4448 3.3374 Frc consts -- 0.0347 0.0393 0.0541 IR Inten -- 0.8779 2.3322 0.1592 Dip. str. -- 30.6816 66.8677 3.8286 Rot. str. -- -2.6632 -0.6994 0.5113 E-M angle -- 115.7149 101.9053 84.2234 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 -0.05 -0.03 -0.10 0.06 -0.04 0.04 0.03 0.03 2 6 -0.05 0.01 -0.01 0.03 0.01 -0.12 0.02 0.05 0.03 3 6 -0.07 0.04 0.05 -0.04 0.00 -0.03 0.06 0.05 -0.02 4 6 0.04 -0.10 -0.02 0.08 -0.10 0.05 -0.02 0.01 0.02 5 6 0.08 0.15 0.03 -0.02 -0.11 0.01 -0.01 0.01 0.00 6 6 0.05 0.14 0.04 -0.05 -0.03 0.09 -0.15 -0.15 0.00 7 6 0.02 0.07 0.01 -0.03 -0.03 0.02 -0.04 0.03 0.00 8 6 -0.01 -0.04 -0.03 -0.02 0.03 -0.04 0.03 0.01 0.03 9 6 0.01 -0.08 -0.02 0.03 0.02 0.05 0.01 -0.03 0.02 10 6 0.05 -0.03 0.00 0.08 -0.04 0.06 -0.01 -0.06 0.01 11 6 0.01 0.00 0.00 0.00 0.03 -0.01 0.04 -0.08 0.00 12 6 0.01 -0.03 0.01 0.01 0.04 -0.01 0.02 -0.05 0.00 13 6 0.00 -0.07 -0.02 0.00 0.06 -0.01 0.01 -0.03 -0.01 14 6 0.01 -0.08 -0.09 -0.03 0.03 -0.07 -0.01 -0.05 -0.07 15 6 0.03 -0.03 -0.08 -0.02 0.02 -0.02 -0.02 -0.01 -0.04 16 6 0.02 -0.01 -0.06 -0.04 0.00 0.01 -0.06 0.11 0.00 17 6 -0.02 -0.07 -0.06 -0.06 0.03 0.00 -0.10 0.19 0.00 18 6 -0.12 -0.02 0.02 -0.11 0.06 -0.03 0.08 0.09 -0.01 19 1 -0.03 -0.05 -0.02 0.00 0.11 0.00 0.00 0.00 -0.01 20 6 0.02 -0.05 0.02 0.02 0.07 0.19 0.01 -0.03 0.00 21 16 -0.11 -0.02 0.14 0.07 0.01 0.02 -0.04 -0.05 0.03 22 6 -0.07 0.14 0.08 0.06 -0.03 0.03 -0.02 0.05 0.02 23 6 0.04 0.07 -0.05 0.02 -0.06 0.00 0.04 0.03 -0.01 24 16 0.09 0.01 -0.06 0.01 -0.02 -0.08 0.08 -0.03 -0.02 25 1 -0.03 0.00 0.00 0.05 -0.10 -0.19 -0.01 0.10 0.04 26 1 -0.09 0.03 -0.03 0.08 0.10 -0.19 0.01 0.01 0.06 27 1 -0.08 0.06 0.12 -0.02 -0.02 -0.01 0.07 0.03 -0.08 28 1 -0.01 -0.15 -0.04 0.00 -0.18 -0.02 0.04 0.07 0.05 29 1 0.10 -0.14 -0.01 0.16 -0.16 0.11 -0.08 0.06 -0.01 30 1 0.22 0.17 -0.01 0.00 -0.13 0.06 -0.17 0.02 -0.01 31 1 0.04 0.27 0.11 -0.02 -0.10 -0.01 0.07 -0.14 0.00 32 1 0.04 0.08 0.00 -0.02 -0.14 -0.02 0.08 0.14 0.01 33 1 0.13 0.15 0.02 -0.10 -0.10 0.21 -0.27 -0.12 -0.06 34 1 0.03 0.12 0.03 -0.02 0.12 0.12 -0.23 -0.22 -0.02 35 1 0.02 0.20 0.08 -0.03 -0.09 -0.01 -0.06 -0.26 0.06 36 1 0.08 -0.01 0.01 0.13 0.01 0.13 -0.06 -0.09 0.02 37 1 0.06 -0.04 0.00 0.09 -0.12 0.06 -0.02 -0.06 0.01 38 1 0.01 0.02 0.00 -0.01 0.08 -0.02 0.05 -0.13 0.01 39 1 -0.01 -0.01 0.01 -0.06 -0.01 -0.01 0.08 -0.07 -0.03 40 1 0.02 -0.05 -0.13 -0.03 0.07 -0.13 -0.01 -0.01 -0.12 41 1 0.01 -0.13 -0.10 -0.06 -0.03 -0.08 -0.03 -0.11 -0.08 42 1 0.04 0.01 -0.07 0.01 0.01 -0.02 0.02 -0.06 -0.04 43 1 0.04 -0.04 -0.08 -0.02 0.06 0.02 -0.24 0.13 0.06 44 1 -0.03 -0.16 -0.08 -0.06 -0.02 0.00 -0.12 0.34 -0.04 45 1 -0.19 -0.07 0.00 -0.15 0.08 -0.10 0.21 0.16 0.03 46 1 -0.14 0.02 0.06 -0.14 0.11 0.04 0.09 -0.04 -0.07 47 1 0.05 -0.07 0.03 0.02 0.06 0.31 0.02 -0.03 -0.02 48 1 0.04 -0.03 0.04 0.01 0.00 0.21 0.03 -0.01 0.02 49 1 0.01 -0.02 0.02 0.04 0.20 0.18 -0.01 -0.04 0.01 50 1 -0.07 0.26 0.06 0.08 0.00 0.03 0.00 0.09 0.02 51 1 -0.13 0.16 0.15 0.07 -0.05 0.07 -0.06 0.07 0.05 52 1 0.06 0.16 -0.15 0.01 -0.07 0.00 0.06 0.08 -0.03 53 1 0.08 -0.02 -0.03 0.00 -0.10 0.00 0.04 0.01 0.00 7 8 9 A A A Frequencies -- 169.0467 176.5894 193.1848 Red. masses -- 5.7308 4.9537 1.8248 Frc consts -- 0.0965 0.0910 0.0401 IR Inten -- 4.7893 0.4450 0.3631 Dip. str. -- 113.0246 10.0525 7.4976 Rot. str. -- -5.3280 4.9960 -0.0780 E-M angle -- 97.2635 41.7951 90.8845 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 0.34 -0.09 -0.04 0.14 -0.03 0.05 -0.05 -0.01 2 6 0.04 -0.01 0.02 -0.05 0.02 0.02 0.02 0.02 0.01 3 6 0.04 -0.01 0.02 -0.11 -0.02 0.04 0.00 0.02 0.04 4 6 0.09 -0.09 -0.11 -0.01 0.09 -0.04 0.05 -0.05 -0.02 5 6 -0.03 -0.08 0.04 -0.22 -0.02 0.00 -0.04 0.12 0.02 6 6 0.03 -0.03 0.02 -0.04 0.06 -0.06 -0.08 -0.05 -0.06 7 6 0.03 -0.02 0.05 -0.10 -0.01 0.01 -0.04 0.04 0.01 8 6 0.02 0.10 -0.08 -0.04 0.07 -0.03 0.04 -0.03 -0.01 9 6 -0.01 -0.01 -0.10 -0.02 0.01 -0.03 0.03 -0.03 -0.02 10 6 0.14 -0.11 -0.02 0.02 0.00 0.00 0.05 0.01 -0.02 11 6 0.04 -0.04 -0.04 0.08 -0.04 0.02 0.00 0.03 -0.01 12 6 -0.03 -0.02 -0.04 0.08 -0.04 0.02 0.00 0.02 0.00 13 6 -0.02 -0.03 -0.07 0.04 -0.04 0.03 0.00 -0.01 -0.01 14 6 0.01 0.02 0.04 0.00 -0.05 0.07 -0.02 -0.02 0.02 15 6 0.02 0.07 0.08 -0.04 -0.07 0.04 -0.03 -0.01 0.03 16 6 0.03 0.01 0.09 -0.04 -0.07 0.04 -0.03 0.04 0.02 17 6 0.11 -0.02 0.09 -0.05 -0.08 0.04 0.01 0.00 0.02 18 6 0.09 0.00 0.05 -0.13 -0.04 0.03 -0.03 0.02 0.03 19 1 -0.01 -0.08 -0.07 0.05 -0.09 0.02 0.01 -0.03 -0.01 20 6 -0.09 -0.03 -0.03 -0.08 -0.03 -0.09 0.05 -0.03 -0.02 21 16 -0.11 -0.02 0.04 0.07 -0.01 -0.03 0.02 0.01 -0.01 22 6 -0.10 0.04 0.03 0.09 0.03 -0.02 0.01 -0.03 -0.01 23 6 -0.06 -0.01 -0.05 0.12 0.07 0.03 -0.01 -0.02 0.00 24 16 -0.07 -0.01 0.00 0.17 0.00 0.00 -0.03 0.01 0.01 25 1 0.07 0.02 0.06 0.00 0.01 0.04 0.03 0.00 0.01 26 1 0.02 -0.03 0.03 -0.06 0.02 0.01 -0.01 0.03 -0.01 27 1 0.04 -0.01 0.00 -0.10 -0.04 0.07 0.01 0.00 0.05 28 1 0.11 -0.12 -0.21 0.07 0.16 -0.01 0.00 -0.10 -0.04 29 1 0.11 -0.12 -0.08 -0.08 0.15 -0.09 0.10 -0.09 -0.01 30 1 -0.12 -0.09 0.07 -0.24 -0.04 0.02 0.18 0.14 -0.02 31 1 -0.01 -0.15 -0.03 -0.24 -0.02 -0.09 -0.13 0.32 0.08 32 1 -0.01 -0.03 0.05 -0.25 -0.04 0.04 -0.14 -0.02 0.00 33 1 -0.04 -0.08 0.10 -0.06 0.02 0.01 -0.39 -0.22 0.21 34 1 0.11 0.06 0.04 0.06 0.14 -0.04 0.14 0.27 0.00 35 1 0.03 -0.08 -0.10 -0.08 0.07 -0.18 -0.03 -0.29 -0.45 36 1 0.16 -0.06 0.10 -0.05 -0.04 0.00 0.08 0.03 -0.02 37 1 0.22 -0.20 -0.03 0.05 0.02 0.00 0.05 0.01 -0.02 38 1 0.05 0.02 -0.01 0.08 -0.08 0.03 0.00 0.07 -0.01 39 1 -0.02 -0.09 -0.08 0.12 -0.02 0.02 -0.03 0.02 0.01 40 1 0.06 -0.05 0.09 -0.04 -0.05 0.11 -0.02 -0.03 0.03 41 1 0.01 0.09 0.06 0.01 -0.01 0.08 -0.03 0.00 0.03 42 1 0.03 0.11 0.09 -0.06 -0.04 0.04 -0.03 -0.01 0.03 43 1 0.16 -0.01 0.04 0.00 -0.05 0.03 0.07 0.01 -0.04 44 1 0.14 -0.06 0.15 -0.05 -0.13 0.04 0.03 -0.06 0.06 45 1 0.08 0.00 0.05 -0.18 -0.07 0.01 -0.07 0.01 0.01 46 1 0.11 0.03 0.03 -0.14 0.01 0.06 -0.05 0.05 0.07 47 1 -0.14 0.00 -0.02 -0.06 -0.02 -0.25 0.05 -0.03 0.00 48 1 -0.09 -0.11 0.00 -0.02 0.03 0.00 0.04 -0.03 -0.05 49 1 -0.12 -0.01 -0.03 -0.20 -0.13 -0.06 0.08 -0.02 -0.03 50 1 -0.09 0.11 0.02 0.10 0.00 -0.01 0.00 -0.04 -0.01 51 1 -0.12 0.03 0.08 0.06 0.07 -0.04 0.03 -0.03 -0.02 52 1 -0.07 0.02 -0.13 0.15 0.09 0.08 -0.02 -0.04 0.01 53 1 0.00 -0.07 -0.04 0.07 0.10 0.03 -0.01 -0.01 0.00 10 11 12 A A A Frequencies -- 202.1354 215.6697 234.9609 Red. masses -- 1.9062 2.3540 2.5381 Frc consts -- 0.0459 0.0645 0.0826 IR Inten -- 0.6352 2.0926 1.8501 Dip. str. -- 12.5365 38.7085 31.4136 Rot. str. -- -15.2847 7.2353 6.5297 E-M angle -- 179.3091 33.2452 63.1126 Atom AN X Y Z X Y Z X Y Z 1 8 -0.05 0.06 0.01 -0.10 0.02 -0.05 -0.05 -0.11 0.00 2 6 0.03 -0.02 -0.04 -0.02 -0.06 -0.06 -0.05 -0.03 0.02 3 6 0.03 -0.02 -0.02 0.00 -0.02 0.01 -0.01 -0.02 0.01 4 6 -0.07 0.07 0.03 0.04 0.02 -0.02 -0.02 0.05 -0.02 5 6 0.10 -0.02 0.00 0.10 0.14 0.05 -0.02 0.03 0.02 6 6 0.02 -0.06 0.04 -0.04 -0.11 0.00 0.01 -0.03 -0.03 7 6 0.05 -0.03 -0.01 0.01 -0.02 0.02 0.00 -0.01 0.02 8 6 -0.02 0.02 0.01 -0.05 -0.02 -0.05 -0.05 -0.02 0.00 9 6 -0.03 0.03 0.03 -0.02 0.00 -0.01 -0.05 0.06 -0.02 10 6 -0.09 0.02 0.00 0.06 -0.01 0.04 0.01 -0.09 0.02 11 6 -0.02 -0.03 0.02 0.00 0.03 0.03 0.05 -0.08 -0.04 12 6 0.00 -0.03 0.02 0.00 0.01 0.03 0.01 0.01 -0.05 13 6 0.00 0.00 0.03 -0.01 -0.02 0.04 -0.01 0.05 -0.04 14 6 0.03 0.02 0.01 0.00 0.01 0.09 0.00 0.06 -0.02 15 6 0.03 0.02 -0.03 -0.02 0.01 0.02 0.01 0.02 0.03 16 6 0.04 -0.01 -0.04 0.00 0.00 0.00 0.01 -0.01 0.04 17 6 0.03 -0.02 -0.04 -0.01 0.01 0.01 0.03 -0.01 0.04 18 6 -0.01 0.00 -0.03 0.03 -0.02 0.01 0.05 -0.02 0.02 19 1 0.00 0.00 0.03 0.00 -0.06 0.03 0.01 0.05 -0.04 20 6 -0.05 0.01 0.00 -0.08 -0.03 0.00 -0.04 0.07 0.00 21 16 -0.03 -0.02 0.01 0.03 0.02 -0.02 0.01 0.01 -0.03 22 6 -0.03 0.02 -0.01 0.01 -0.02 -0.04 0.06 0.09 0.15 23 6 0.00 0.03 0.01 -0.01 0.02 0.01 0.07 -0.06 -0.08 24 16 0.04 -0.01 0.00 0.02 0.00 -0.03 -0.02 0.02 -0.01 25 1 0.02 -0.06 -0.08 0.00 -0.10 -0.08 -0.05 -0.01 0.03 26 1 0.08 0.01 -0.06 -0.02 -0.02 -0.10 -0.07 -0.05 0.03 27 1 0.03 -0.01 -0.01 -0.02 0.00 -0.01 -0.02 0.01 -0.02 28 1 -0.04 0.10 0.07 0.08 0.04 -0.03 0.07 0.11 -0.04 29 1 -0.12 0.10 0.02 0.02 0.03 -0.04 -0.11 0.09 -0.02 30 1 0.33 -0.02 0.00 0.28 0.21 -0.07 0.09 0.04 -0.01 31 1 0.01 0.18 0.05 0.05 0.30 0.20 -0.07 0.14 0.04 32 1 0.00 -0.18 -0.05 0.06 0.09 0.05 -0.07 -0.04 0.03 33 1 -0.22 -0.26 0.36 0.05 0.04 -0.24 -0.07 -0.06 0.02 34 1 0.19 0.31 0.11 -0.21 -0.40 -0.06 0.07 0.02 -0.01 35 1 0.06 -0.28 -0.33 0.00 -0.05 0.30 0.01 -0.08 -0.12 36 1 -0.13 -0.02 -0.04 0.07 0.02 0.11 -0.05 -0.10 0.11 37 1 -0.11 0.05 0.00 0.12 -0.06 0.04 0.05 -0.16 0.02 38 1 -0.02 -0.08 0.01 0.00 0.08 0.03 0.07 -0.14 -0.01 39 1 0.03 0.00 0.02 -0.05 0.00 0.03 0.09 -0.09 -0.12 40 1 0.03 0.01 0.04 0.00 -0.03 0.15 0.01 0.05 -0.02 41 1 0.07 0.03 0.01 0.05 0.07 0.10 -0.02 0.07 -0.02 42 1 0.01 0.03 -0.03 -0.04 0.00 0.02 0.04 0.02 0.03 43 1 0.05 0.00 -0.04 -0.05 -0.01 0.03 0.01 -0.02 0.04 44 1 0.03 -0.04 -0.04 -0.01 0.05 -0.01 0.02 0.01 0.04 45 1 -0.06 0.00 -0.08 0.08 -0.01 0.05 0.09 -0.02 0.06 46 1 -0.04 0.05 0.03 0.06 -0.06 -0.04 0.08 -0.04 -0.03 47 1 -0.04 0.02 -0.05 -0.08 -0.02 -0.09 -0.01 0.05 -0.04 48 1 -0.03 0.03 0.01 -0.04 -0.03 0.07 -0.01 0.09 0.04 49 1 -0.07 -0.02 0.00 -0.17 -0.07 0.02 -0.09 0.06 0.01 50 1 -0.04 0.00 -0.01 -0.02 -0.08 -0.04 0.23 0.32 0.15 51 1 -0.04 0.03 -0.03 0.04 -0.02 -0.10 -0.04 0.06 0.41 52 1 0.02 0.05 0.03 0.01 0.01 0.08 0.01 -0.05 -0.29 53 1 -0.02 0.05 0.00 -0.06 0.06 0.01 0.22 -0.25 -0.04 13 14 15 A A A Frequencies -- 245.1702 252.5713 264.4833 Red. masses -- 3.6798 2.5781 1.8839 Frc consts -- 0.1303 0.0969 0.0776 IR Inten -- 2.8027 3.4381 1.4623 Dip. str. -- 45.6052 54.3057 22.0575 Rot. str. -- -13.5509 1.4073 -5.4707 E-M angle -- 142.0722 87.7110 109.0033 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 -0.05 -0.05 -0.05 0.12 -0.02 0.02 0.00 0.03 2 6 -0.02 -0.04 -0.02 0.07 -0.03 -0.08 0.06 0.00 -0.01 3 6 -0.01 -0.02 0.03 0.02 -0.02 0.00 0.01 -0.03 -0.01 4 6 -0.02 0.01 -0.05 -0.05 -0.05 0.03 0.04 0.09 0.02 5 6 -0.05 0.05 0.03 -0.03 0.06 0.02 -0.06 0.00 0.00 6 6 0.00 -0.04 -0.06 0.02 -0.03 -0.05 0.05 0.06 -0.03 7 6 -0.01 -0.01 0.03 0.00 -0.02 0.01 -0.02 -0.03 0.00 8 6 -0.02 -0.02 -0.05 0.03 0.00 -0.01 0.03 0.02 0.02 9 6 -0.02 0.08 -0.05 0.04 -0.05 0.02 0.03 0.03 0.03 10 6 -0.03 -0.01 -0.07 -0.12 0.07 -0.10 0.05 -0.01 0.03 11 6 0.02 -0.05 -0.01 -0.05 0.01 -0.03 0.07 -0.02 -0.01 12 6 -0.01 -0.04 0.00 0.01 -0.02 -0.03 0.01 0.01 -0.01 13 6 -0.05 0.07 -0.05 0.02 -0.04 -0.01 0.02 0.02 0.00 14 6 -0.01 0.12 0.00 0.01 -0.05 0.00 -0.01 -0.02 -0.04 15 6 0.00 0.09 0.05 0.02 -0.05 0.03 0.01 -0.08 0.01 16 6 0.00 0.00 0.05 0.01 -0.02 0.04 -0.01 -0.04 0.03 17 6 0.04 -0.03 0.06 -0.01 0.03 0.04 -0.06 0.04 0.03 18 6 0.01 -0.01 0.04 -0.03 0.04 0.01 0.02 0.00 0.00 19 1 -0.07 0.05 -0.04 0.04 -0.03 -0.01 0.04 0.06 0.00 20 6 0.16 0.22 0.03 0.08 -0.02 0.03 0.01 0.02 0.02 21 16 -0.04 -0.09 0.05 0.00 -0.02 -0.03 -0.04 0.00 0.00 22 6 -0.05 -0.05 -0.07 0.03 0.04 0.09 -0.05 -0.02 -0.03 23 6 -0.01 0.04 0.05 0.05 -0.03 -0.02 -0.06 0.00 -0.01 24 16 0.08 -0.05 0.01 -0.02 0.02 0.06 -0.03 -0.03 -0.03 25 1 0.01 -0.05 -0.02 0.08 -0.13 -0.14 0.07 -0.06 -0.05 26 1 -0.04 -0.02 -0.05 0.11 0.06 -0.15 0.10 0.04 -0.04 27 1 -0.02 0.00 0.02 0.03 -0.04 0.00 0.03 -0.06 -0.02 28 1 -0.03 -0.02 -0.09 -0.17 -0.11 0.08 0.12 0.17 0.06 29 1 -0.01 -0.02 0.00 0.02 -0.10 0.06 -0.05 0.15 -0.02 30 1 -0.07 0.08 -0.01 0.12 0.09 -0.03 0.38 0.00 0.01 31 1 -0.05 0.06 0.03 -0.11 0.22 0.05 -0.26 0.41 0.05 32 1 -0.05 0.08 0.07 -0.12 -0.04 0.04 -0.28 -0.32 -0.03 33 1 0.00 0.02 -0.15 0.13 0.09 -0.24 0.16 0.09 -0.07 34 1 0.00 -0.14 -0.08 -0.07 -0.24 -0.09 0.05 0.01 -0.04 35 1 0.00 -0.01 0.00 0.00 0.08 0.15 -0.01 0.16 0.01 36 1 -0.05 -0.04 -0.13 -0.10 0.04 -0.26 0.01 -0.02 0.08 37 1 -0.04 0.06 -0.07 -0.23 0.20 -0.08 0.06 -0.05 0.03 38 1 0.02 -0.08 0.00 -0.06 -0.01 -0.07 0.10 -0.07 0.04 39 1 0.05 -0.02 -0.01 -0.01 0.06 0.03 0.12 -0.02 -0.06 40 1 0.01 0.09 0.03 0.01 -0.04 -0.03 -0.04 0.03 -0.10 41 1 -0.02 0.16 0.01 -0.03 -0.07 0.00 -0.06 -0.07 -0.05 42 1 0.02 0.11 0.05 0.03 -0.07 0.03 0.04 -0.13 0.01 43 1 0.07 -0.02 0.03 0.00 0.05 0.07 -0.14 0.03 0.10 44 1 0.05 -0.06 0.08 -0.01 0.02 0.02 -0.09 0.13 -0.02 45 1 0.00 -0.02 0.04 -0.06 0.07 -0.05 0.08 0.04 0.02 46 1 0.02 0.01 0.03 -0.05 0.07 0.05 0.02 -0.05 -0.03 47 1 0.25 0.11 0.21 0.09 -0.04 0.11 -0.01 0.03 0.02 48 1 0.13 0.26 -0.03 0.05 -0.01 -0.02 0.00 -0.01 0.02 49 1 0.26 0.38 0.00 0.14 0.03 0.02 0.01 0.01 0.02 50 1 -0.14 -0.16 -0.07 0.13 0.15 0.09 -0.09 -0.05 -0.04 51 1 -0.04 0.00 -0.21 -0.04 0.04 0.22 -0.02 -0.03 -0.07 52 1 0.04 0.06 0.16 0.01 -0.03 -0.15 -0.04 0.01 0.04 53 1 -0.10 0.14 0.03 0.16 -0.12 -0.01 -0.10 0.02 -0.01 16 17 18 A A A Frequencies -- 268.7303 282.6544 310.6117 Red. masses -- 2.8761 1.9685 2.7422 Frc consts -- 0.1224 0.0927 0.1559 IR Inten -- 0.5417 0.8156 2.0023 Dip. str. -- 8.0420 11.5111 25.7175 Rot. str. -- 4.6638 1.5769 -11.6953 E-M angle -- 26.4619 71.8708 149.2810 Atom AN X Y Z X Y Z X Y Z 1 8 0.11 0.00 0.01 0.05 0.04 -0.02 -0.06 0.02 -0.03 2 6 0.06 0.07 -0.02 -0.08 0.01 0.07 -0.07 -0.02 0.02 3 6 -0.02 0.01 -0.02 -0.02 0.00 -0.05 -0.03 0.01 0.00 4 6 0.02 0.04 0.01 -0.02 -0.07 -0.04 0.08 0.07 0.00 5 6 0.06 0.00 -0.04 0.04 -0.05 -0.02 0.02 0.02 0.01 6 6 -0.05 0.01 0.03 -0.03 0.05 0.07 -0.02 0.03 0.06 7 6 -0.03 0.01 -0.04 -0.04 -0.01 -0.03 -0.01 0.02 0.00 8 6 0.07 0.05 0.00 -0.02 0.00 -0.01 -0.04 -0.01 -0.03 9 6 0.04 0.04 0.01 -0.03 -0.01 -0.04 0.02 -0.02 0.01 10 6 0.02 -0.07 0.02 -0.02 -0.01 -0.02 0.06 0.14 -0.06 11 6 0.01 -0.06 0.01 -0.06 0.01 0.00 0.09 0.06 0.03 12 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.03 0.03 13 6 0.02 0.01 0.05 -0.03 -0.01 -0.02 0.01 -0.03 0.04 14 6 0.00 0.05 0.20 -0.04 0.00 0.03 0.01 -0.05 0.03 15 6 -0.08 -0.01 0.01 -0.05 -0.03 0.00 0.00 -0.05 -0.01 16 6 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.00 0.00 -0.02 17 6 -0.02 -0.03 -0.07 -0.01 0.03 -0.02 -0.01 -0.01 -0.02 18 6 -0.12 0.01 -0.05 0.10 -0.03 -0.04 0.07 -0.06 0.00 19 1 0.07 -0.06 0.04 -0.04 -0.04 -0.02 0.02 -0.03 0.04 20 6 0.07 0.04 -0.01 0.02 0.03 0.01 0.03 0.02 0.09 21 16 -0.04 -0.02 -0.04 0.04 -0.01 0.01 -0.05 0.00 -0.10 22 6 -0.02 0.02 0.06 0.04 0.00 0.01 -0.03 0.02 0.03 23 6 0.00 -0.04 -0.03 0.05 0.01 0.02 -0.01 -0.03 -0.03 24 16 -0.01 -0.03 0.00 0.03 0.02 0.02 0.00 -0.07 0.01 25 1 0.08 0.03 -0.04 -0.10 0.13 0.15 -0.07 0.05 0.08 26 1 0.10 0.09 -0.03 -0.13 -0.11 0.16 -0.13 -0.07 0.06 27 1 0.01 -0.05 0.03 -0.03 0.01 -0.12 -0.05 0.04 -0.02 28 1 0.08 0.09 0.01 -0.06 -0.11 -0.07 0.07 0.09 0.07 29 1 -0.06 0.08 0.02 0.03 -0.11 0.00 0.09 0.08 -0.06 30 1 0.09 0.00 -0.03 0.47 -0.07 0.03 -0.16 0.03 -0.01 31 1 0.08 -0.01 0.02 -0.12 0.31 0.07 0.10 -0.14 0.00 32 1 0.09 0.00 -0.08 -0.13 -0.35 -0.13 0.11 0.16 0.03 33 1 0.05 0.07 -0.06 0.06 0.04 0.11 -0.09 -0.05 0.20 34 1 -0.18 -0.10 0.01 -0.07 0.08 0.08 0.03 0.20 0.09 35 1 -0.05 0.07 0.20 -0.04 0.09 0.11 -0.01 -0.04 -0.08 36 1 -0.01 -0.07 0.06 0.02 0.01 -0.04 0.06 0.10 -0.18 37 1 0.05 -0.10 0.02 -0.01 0.00 -0.03 -0.01 0.25 -0.05 38 1 0.02 -0.04 0.03 -0.08 0.07 -0.05 0.12 0.04 0.10 39 1 -0.01 -0.08 -0.02 -0.11 0.00 0.04 0.16 0.11 0.05 40 1 -0.08 -0.05 0.44 -0.05 -0.02 0.08 -0.02 -0.05 0.05 41 1 0.13 0.26 0.25 -0.02 0.06 0.04 0.03 -0.04 0.03 42 1 -0.20 -0.01 0.00 -0.07 -0.06 -0.01 -0.02 -0.05 -0.01 43 1 0.04 0.00 -0.10 -0.08 -0.02 -0.02 -0.08 -0.05 -0.01 44 1 -0.01 -0.11 -0.05 0.00 0.11 0.00 -0.02 0.06 -0.03 45 1 -0.21 -0.01 -0.12 0.20 -0.02 0.07 0.16 -0.07 0.12 46 1 -0.17 0.08 0.05 0.15 -0.11 -0.15 0.12 -0.14 -0.11 47 1 0.08 0.04 0.01 0.04 0.00 0.09 -0.03 0.02 0.37 48 1 0.06 0.05 -0.03 0.01 0.04 -0.02 -0.08 -0.09 -0.05 49 1 0.10 0.05 -0.02 0.08 0.11 -0.01 0.23 0.19 0.05 50 1 0.07 0.11 0.06 0.04 -0.01 0.01 0.06 0.09 0.04 51 1 -0.07 0.01 0.16 0.03 0.01 0.00 -0.08 0.01 0.13 52 1 -0.02 -0.02 -0.12 0.04 -0.01 0.01 -0.01 0.01 -0.09 53 1 0.06 -0.11 -0.02 0.05 0.01 0.02 0.03 -0.08 -0.03 19 20 21 A A A Frequencies -- 319.9666 333.8390 340.9880 Red. masses -- 1.7866 2.7479 1.7367 Frc consts -- 0.1078 0.1804 0.1190 IR Inten -- 7.6425 0.5590 3.5639 Dip. str. -- 95.2879 6.6805 41.6962 Rot. str. -- -47.8349 3.1508 12.3867 E-M angle -- 137.7190 59.5449 42.7550 Atom AN X Y Z X Y Z X Y Z 1 8 0.05 -0.05 0.02 0.03 -0.04 0.02 0.00 0.02 -0.03 2 6 -0.01 0.06 0.01 0.04 0.00 -0.01 0.03 -0.07 -0.02 3 6 -0.02 0.01 -0.02 0.02 0.01 0.01 0.03 -0.03 0.03 4 6 -0.02 0.00 -0.02 0.01 -0.04 0.00 -0.03 0.00 -0.02 5 6 0.02 0.00 0.00 -0.04 -0.06 -0.01 -0.02 0.02 0.01 6 6 -0.03 -0.06 -0.02 -0.01 0.00 -0.02 0.08 0.04 -0.03 7 6 0.00 -0.01 -0.01 -0.01 0.01 0.01 0.03 -0.01 0.01 8 6 -0.01 0.07 0.01 0.01 -0.02 0.02 0.01 -0.05 -0.03 9 6 -0.03 0.03 -0.02 -0.02 0.00 0.00 -0.01 -0.02 -0.02 10 6 -0.01 0.02 -0.02 0.03 0.04 0.04 -0.01 -0.06 0.04 11 6 0.04 0.00 -0.03 -0.03 0.03 0.11 -0.04 -0.03 0.02 12 6 0.03 0.00 -0.03 -0.02 -0.02 0.10 -0.01 0.00 0.02 13 6 0.03 0.00 -0.04 -0.05 0.02 0.04 -0.02 -0.01 0.01 14 6 0.02 -0.01 0.00 -0.03 0.05 -0.07 0.01 0.02 0.05 15 6 0.03 -0.07 0.02 -0.02 0.18 0.00 0.00 0.02 -0.02 16 6 0.02 -0.04 0.02 -0.02 0.05 0.01 0.00 0.02 -0.02 17 6 0.05 -0.02 0.02 0.03 -0.02 0.01 -0.12 0.06 -0.02 18 6 -0.04 0.04 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.02 19 1 0.04 -0.01 -0.04 -0.13 0.05 0.05 -0.03 -0.04 0.01 20 6 -0.13 0.01 0.05 -0.05 -0.06 -0.08 0.01 -0.02 -0.03 21 16 0.01 0.00 0.02 -0.03 0.01 -0.08 0.02 0.02 0.02 22 6 0.00 0.01 -0.02 -0.01 0.03 0.03 0.02 0.01 0.00 23 6 0.00 0.03 0.01 0.03 -0.01 -0.03 0.01 0.01 0.00 24 16 0.01 0.01 0.01 0.06 -0.08 0.01 0.00 0.02 -0.01 25 1 -0.01 0.08 0.03 0.04 -0.07 -0.07 0.04 -0.10 -0.03 26 1 0.02 0.03 0.05 0.08 0.07 -0.06 0.01 -0.04 -0.06 27 1 -0.01 0.00 -0.02 0.03 -0.01 0.02 0.02 -0.02 0.05 28 1 -0.05 -0.04 -0.05 -0.05 -0.11 -0.06 0.02 0.04 -0.01 29 1 0.02 -0.03 0.00 0.11 -0.09 0.03 -0.08 0.02 -0.03 30 1 0.07 0.01 -0.02 0.20 -0.10 0.07 -0.13 0.03 -0.01 31 1 0.01 0.03 0.03 -0.15 0.15 -0.03 0.02 -0.06 -0.04 32 1 0.02 -0.01 -0.01 -0.16 -0.26 -0.07 0.02 0.10 0.05 33 1 -0.04 -0.01 -0.10 0.07 0.07 -0.13 0.05 -0.01 0.06 34 1 -0.07 -0.15 -0.04 -0.06 -0.13 -0.04 0.17 0.15 -0.01 35 1 0.00 -0.07 0.06 -0.02 0.07 0.11 0.04 0.04 -0.17 36 1 -0.02 0.01 -0.03 0.06 0.05 0.01 -0.02 -0.05 0.10 37 1 -0.02 0.02 -0.02 0.05 0.09 0.04 0.04 -0.10 0.03 38 1 0.04 -0.06 -0.03 -0.03 0.10 0.11 -0.05 0.00 0.00 39 1 0.08 0.02 -0.04 -0.06 0.03 0.16 -0.09 -0.06 0.02 40 1 0.00 -0.01 0.02 0.05 0.09 -0.20 0.01 -0.03 0.13 41 1 0.00 0.01 0.00 -0.07 -0.08 -0.10 0.06 0.09 0.06 42 1 0.04 -0.08 0.02 0.00 0.26 0.01 -0.03 -0.02 -0.02 43 1 0.12 0.03 0.01 0.09 -0.01 -0.05 -0.25 0.01 0.06 44 1 0.06 -0.08 0.04 0.05 -0.08 0.06 -0.16 0.18 -0.11 45 1 -0.10 0.02 -0.07 -0.05 0.00 -0.02 0.07 0.03 0.04 46 1 -0.05 0.12 0.03 -0.02 0.04 0.05 -0.02 -0.12 0.01 47 1 -0.36 0.11 0.50 -0.18 0.02 0.08 -0.14 0.03 0.38 48 1 -0.36 -0.30 -0.22 -0.19 -0.17 -0.27 -0.20 -0.22 -0.31 49 1 0.24 0.20 -0.03 0.18 -0.07 -0.12 0.40 0.14 -0.11 50 1 -0.03 -0.01 -0.02 0.07 0.09 0.04 0.01 0.00 0.00 51 1 0.01 0.02 -0.05 -0.05 0.03 0.11 0.03 0.00 0.00 52 1 0.01 0.03 0.04 0.03 0.04 -0.09 0.00 0.00 0.00 53 1 -0.02 0.06 0.00 0.07 -0.06 -0.02 0.01 0.01 0.00 22 23 24 A A A Frequencies -- 354.8267 363.1172 376.5730 Red. masses -- 2.6252 3.3491 2.4700 Frc consts -- 0.1947 0.2602 0.2064 IR Inten -- 7.0329 1.9293 2.1872 Dip. str. -- 79.0725 21.1959 23.1714 Rot. str. -- 23.0394 -0.8925 -1.9256 E-M angle -- 57.1778 95.9803 101.4799 Atom AN X Y Z X Y Z X Y Z 1 8 0.06 -0.05 0.00 0.05 0.07 -0.03 0.01 0.01 -0.01 2 6 0.02 0.01 0.02 -0.06 0.01 0.04 -0.09 -0.02 0.09 3 6 0.01 -0.02 0.02 -0.02 -0.01 -0.05 -0.01 0.02 0.03 4 6 0.03 -0.02 -0.04 -0.05 0.01 -0.02 0.00 -0.04 -0.02 5 6 0.01 0.01 0.01 0.07 0.03 0.00 0.00 -0.09 -0.02 6 6 0.08 -0.01 -0.07 0.04 -0.04 -0.05 0.05 -0.08 -0.10 7 6 0.03 -0.02 0.01 0.01 -0.05 -0.01 0.06 0.00 0.01 8 6 0.00 0.05 0.00 -0.02 0.02 -0.02 -0.03 -0.04 0.00 9 6 -0.02 0.06 -0.03 -0.04 0.03 -0.04 -0.02 -0.04 -0.02 10 6 0.05 0.04 0.01 0.00 -0.04 0.10 0.00 0.03 -0.04 11 6 -0.12 0.12 -0.01 -0.06 -0.02 0.13 0.07 -0.02 0.02 12 6 0.00 -0.01 -0.02 -0.03 0.00 0.11 0.01 -0.01 0.02 13 6 0.01 0.02 -0.02 -0.04 0.00 0.04 0.00 -0.03 -0.01 14 6 0.02 0.03 0.00 -0.04 -0.08 -0.07 0.09 0.04 0.05 15 6 0.03 -0.06 -0.01 0.03 -0.15 0.03 0.06 0.07 -0.03 16 6 0.02 -0.03 0.00 0.03 -0.09 0.04 0.05 0.03 -0.02 17 6 -0.09 0.06 0.00 0.04 0.02 0.04 -0.08 0.06 -0.02 18 6 -0.03 0.01 0.01 -0.04 0.09 -0.04 -0.10 0.05 0.02 19 1 0.00 0.01 -0.02 -0.14 0.00 0.05 0.00 -0.07 -0.01 20 6 -0.11 0.05 0.06 0.09 0.10 -0.07 0.01 -0.01 0.06 21 16 -0.04 -0.08 -0.05 0.00 0.09 -0.03 0.01 0.06 0.00 22 6 -0.01 0.00 0.02 -0.01 -0.01 0.02 -0.01 0.01 -0.01 23 6 0.05 -0.01 0.01 -0.02 -0.04 -0.02 -0.04 0.00 -0.02 24 16 0.04 -0.01 0.05 0.01 -0.06 -0.02 -0.01 -0.03 -0.01 25 1 0.04 0.01 0.02 -0.09 0.16 0.13 -0.12 0.13 0.18 26 1 0.06 0.01 0.03 -0.11 -0.12 0.14 -0.19 -0.14 0.17 27 1 0.02 -0.02 0.04 -0.03 0.00 -0.08 -0.05 0.07 0.07 28 1 -0.01 -0.07 -0.11 -0.02 0.01 -0.07 -0.05 -0.07 0.00 29 1 0.09 -0.06 0.00 -0.07 0.01 -0.01 0.06 -0.07 -0.03 30 1 -0.06 0.02 -0.02 -0.01 0.08 -0.09 0.17 -0.15 0.08 31 1 0.04 -0.05 0.00 0.14 -0.06 0.09 -0.10 0.06 -0.09 32 1 0.04 0.06 0.04 0.16 0.16 0.03 -0.11 -0.27 -0.06 33 1 0.03 -0.03 -0.03 0.00 -0.04 -0.05 -0.01 -0.01 -0.21 34 1 0.17 0.04 -0.05 0.08 -0.04 -0.05 0.06 -0.20 -0.12 35 1 0.06 -0.02 -0.17 0.04 -0.05 -0.09 0.07 -0.09 -0.06 36 1 0.12 0.12 0.12 -0.03 -0.03 0.18 -0.01 0.00 -0.14 37 1 0.10 -0.06 0.00 0.12 -0.07 0.09 -0.03 0.13 -0.04 38 1 -0.18 0.36 -0.13 -0.07 0.04 0.11 0.10 -0.11 0.07 39 1 -0.33 0.06 0.14 -0.11 -0.05 0.13 0.17 0.03 -0.03 40 1 -0.01 0.02 0.04 -0.05 0.03 -0.22 0.10 -0.06 0.18 41 1 0.00 0.06 0.01 -0.14 -0.22 -0.10 0.17 0.14 0.07 42 1 0.03 -0.12 -0.01 0.09 -0.20 0.03 0.03 0.04 -0.03 43 1 -0.19 0.04 0.10 0.11 0.09 0.10 -0.11 0.07 0.06 44 1 -0.14 0.14 -0.09 0.04 -0.02 0.04 -0.11 0.07 -0.11 45 1 0.01 0.05 0.01 -0.12 0.10 -0.13 -0.14 0.07 -0.04 46 1 -0.05 -0.05 0.02 -0.07 0.19 0.03 -0.15 0.05 0.09 47 1 -0.07 0.05 -0.15 0.18 0.02 -0.03 0.10 -0.06 -0.04 48 1 0.01 0.09 0.26 0.09 0.19 -0.10 0.10 0.07 0.19 49 1 -0.37 0.02 0.11 0.14 0.14 -0.08 -0.15 0.01 0.09 50 1 0.04 0.01 0.03 0.00 0.01 0.01 -0.03 0.01 -0.01 51 1 -0.07 0.03 0.05 0.02 -0.04 0.04 0.02 -0.02 0.00 52 1 0.04 0.01 -0.04 -0.02 -0.01 -0.05 -0.02 0.01 0.00 53 1 0.09 -0.02 0.01 0.00 -0.07 -0.02 -0.05 0.00 -0.01 25 26 27 A A A Frequencies -- 392.8093 404.4628 408.1849 Red. masses -- 2.7158 3.1158 3.1483 Frc consts -- 0.2469 0.3003 0.3091 IR Inten -- 3.2785 3.7829 1.4066 Dip. str. -- 33.2964 37.3126 13.7469 Rot. str. -- 5.5829 -4.9356 -2.1926 E-M angle -- 77.1504 118.1884 107.3490 Atom AN X Y Z X Y Z X Y Z 1 8 0.09 -0.04 -0.03 -0.12 -0.01 0.09 -0.07 0.04 0.12 2 6 0.08 -0.01 -0.05 0.02 0.03 0.00 -0.02 -0.06 0.06 3 6 0.03 -0.04 -0.01 0.02 0.01 0.00 0.02 -0.07 -0.06 4 6 -0.05 -0.08 -0.02 0.01 -0.12 -0.01 0.06 -0.07 0.01 5 6 0.02 0.05 0.01 -0.11 0.03 0.01 0.10 0.03 -0.01 6 6 0.02 0.06 0.00 -0.02 -0.02 0.10 0.07 0.02 -0.04 7 6 -0.03 -0.02 0.00 0.02 0.00 0.01 -0.01 -0.08 -0.03 8 6 0.04 0.02 -0.03 -0.04 0.06 0.08 -0.04 -0.03 0.12 9 6 -0.01 0.02 -0.03 -0.02 0.07 0.00 -0.03 0.00 0.04 10 6 -0.08 0.01 -0.06 0.02 -0.02 -0.01 0.07 0.04 -0.03 11 6 0.06 -0.08 0.04 0.00 0.00 -0.02 0.12 0.00 -0.03 12 6 0.00 0.00 0.04 0.04 0.00 -0.02 -0.01 0.02 -0.03 13 6 -0.03 0.02 -0.02 0.05 0.03 -0.03 -0.05 0.04 -0.02 14 6 -0.06 0.02 0.02 0.09 0.05 0.02 -0.10 0.06 0.02 15 6 -0.06 -0.01 0.03 0.07 -0.10 -0.07 -0.09 0.02 0.05 16 6 -0.05 -0.01 0.01 0.04 -0.02 -0.04 -0.05 -0.03 0.02 17 6 -0.03 0.01 0.02 -0.02 0.01 -0.05 -0.03 0.06 0.02 18 6 0.05 -0.03 0.00 0.03 -0.02 -0.01 -0.05 0.08 -0.05 19 1 -0.07 0.00 -0.01 0.06 0.01 -0.03 -0.01 0.07 -0.03 20 6 -0.11 0.01 0.08 0.02 0.06 -0.14 0.00 -0.03 -0.08 21 16 0.02 0.10 0.02 -0.01 0.07 0.01 0.00 -0.07 -0.01 22 6 -0.01 0.01 0.00 -0.04 0.00 0.00 0.02 0.00 -0.01 23 6 -0.02 0.00 -0.02 -0.03 -0.01 -0.01 0.02 0.02 0.01 24 16 0.03 -0.07 0.00 0.01 -0.07 0.03 0.01 0.02 -0.02 25 1 0.11 -0.10 -0.09 0.01 -0.04 -0.06 -0.10 0.01 0.06 26 1 0.14 0.07 -0.09 0.11 0.08 -0.02 0.04 -0.12 0.13 27 1 0.05 -0.08 -0.03 0.02 0.00 -0.01 0.03 -0.08 -0.11 28 1 -0.16 -0.18 -0.05 -0.13 -0.30 -0.18 -0.05 -0.19 -0.08 29 1 0.07 -0.16 0.05 0.19 -0.27 0.13 0.21 -0.16 0.04 30 1 -0.08 0.09 -0.06 -0.15 0.05 -0.02 0.02 0.09 -0.13 31 1 0.09 -0.05 0.08 -0.15 0.07 -0.09 0.18 -0.06 0.12 32 1 0.11 0.17 0.03 -0.18 0.02 0.13 0.20 0.18 0.01 33 1 0.07 0.01 0.09 -0.03 -0.05 0.14 0.15 -0.01 0.03 34 1 0.09 0.16 0.03 -0.12 0.01 0.10 0.15 0.11 -0.02 35 1 -0.03 0.10 -0.09 0.02 -0.07 0.16 0.00 0.11 -0.13 36 1 -0.12 -0.06 -0.22 0.08 0.01 -0.05 0.10 0.03 -0.12 37 1 -0.13 0.19 -0.06 0.00 -0.01 -0.01 0.00 0.09 -0.02 38 1 0.09 -0.25 0.11 -0.02 0.03 -0.06 0.17 -0.11 0.07 39 1 0.22 -0.01 -0.03 -0.04 -0.01 0.01 0.24 0.04 -0.10 40 1 -0.07 0.02 0.04 0.01 0.00 0.19 -0.09 0.06 0.01 41 1 -0.07 0.04 0.02 0.18 0.18 0.05 -0.13 0.07 0.02 42 1 -0.07 -0.03 0.03 0.06 -0.17 -0.07 -0.09 -0.01 0.05 43 1 -0.07 -0.02 0.01 -0.08 -0.01 -0.01 0.00 0.10 0.06 44 1 -0.02 0.06 0.03 -0.02 0.06 -0.07 -0.03 0.05 0.04 45 1 0.11 -0.01 0.03 0.07 -0.02 0.03 -0.10 0.14 -0.18 46 1 0.06 -0.08 -0.04 0.04 -0.07 -0.05 -0.11 0.14 0.07 47 1 -0.07 0.02 -0.10 0.02 0.07 -0.20 -0.02 0.00 -0.11 48 1 0.02 0.03 0.28 -0.03 0.12 -0.24 -0.05 0.00 -0.18 49 1 -0.37 0.00 0.13 0.11 -0.07 -0.15 0.09 -0.14 -0.09 50 1 -0.04 0.02 -0.01 -0.08 0.00 0.00 0.05 0.01 0.00 51 1 0.05 -0.03 -0.01 0.01 -0.03 -0.02 -0.02 0.03 0.01 52 1 0.01 0.03 -0.01 0.00 0.03 -0.03 0.01 0.00 0.03 53 1 -0.03 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.03 0.00 28 29 30 A A A Frequencies -- 431.3154 439.6626 444.7331 Red. masses -- 2.4794 4.2247 3.0321 Frc consts -- 0.2718 0.4812 0.3533 IR Inten -- 4.1502 1.0866 5.7994 Dip. str. -- 38.3865 9.8597 52.0226 Rot. str. -- 8.2931 11.8066 -10.9492 E-M angle -- 66.1981 54.3699 114.3341 Atom AN X Y Z X Y Z X Y Z 1 8 -0.07 0.00 0.02 -0.06 0.01 0.01 0.02 -0.02 -0.07 2 6 0.02 0.08 -0.04 -0.04 -0.01 0.01 -0.07 0.12 -0.04 3 6 -0.03 0.07 0.09 -0.04 0.00 -0.01 -0.12 0.00 -0.07 4 6 0.00 -0.03 -0.01 0.01 0.05 0.05 0.05 -0.05 0.10 5 6 0.14 -0.11 0.00 0.09 -0.03 -0.01 0.03 0.02 0.01 6 6 0.00 0.01 -0.13 -0.01 0.03 -0.07 0.00 -0.01 -0.03 7 6 -0.01 0.08 0.02 -0.04 0.00 -0.01 -0.03 -0.04 0.00 8 6 -0.02 0.06 0.01 0.00 -0.03 0.01 0.02 0.09 -0.07 9 6 -0.01 0.04 0.00 0.05 -0.04 0.04 0.08 0.02 0.06 10 6 0.01 -0.01 -0.01 -0.01 -0.04 -0.01 -0.03 -0.02 -0.01 11 6 0.02 -0.02 0.01 -0.05 0.06 -0.19 -0.02 -0.04 0.02 12 6 0.00 0.00 0.01 0.03 0.06 -0.15 0.02 -0.01 0.02 13 6 0.00 -0.01 0.02 0.05 0.03 -0.08 0.06 0.06 0.07 14 6 -0.03 -0.06 0.02 -0.05 0.04 -0.01 0.05 0.07 0.00 15 6 -0.02 -0.08 0.03 -0.04 0.05 0.04 0.05 0.09 0.04 16 6 -0.03 0.06 0.01 -0.03 0.00 0.04 0.05 -0.13 0.06 17 6 -0.03 -0.01 0.01 0.00 -0.01 0.04 -0.08 -0.03 0.07 18 6 0.02 -0.06 0.08 -0.01 0.00 0.00 0.00 -0.04 -0.06 19 1 0.01 -0.02 0.02 0.15 0.08 -0.09 0.08 0.09 0.07 20 6 0.01 0.05 -0.06 0.04 -0.09 0.01 0.03 -0.07 -0.05 21 16 0.01 -0.01 0.00 -0.04 0.13 0.02 0.00 -0.03 0.01 22 6 0.01 0.00 0.00 -0.08 -0.07 0.04 0.00 0.04 -0.01 23 6 0.00 0.00 0.00 0.05 -0.07 0.03 -0.03 0.03 -0.02 24 16 -0.01 0.01 -0.01 0.09 -0.11 0.08 -0.03 0.00 0.00 25 1 0.08 -0.13 -0.15 -0.04 0.04 0.04 -0.01 0.22 0.07 26 1 0.08 0.25 -0.17 -0.08 -0.05 0.03 -0.11 0.00 0.06 27 1 -0.04 0.08 0.15 -0.04 0.00 -0.02 -0.11 -0.01 -0.06 28 1 -0.04 -0.11 -0.08 0.11 0.18 0.15 -0.03 -0.11 0.09 29 1 0.08 -0.09 0.06 -0.14 0.15 -0.02 0.07 -0.10 0.21 30 1 0.18 -0.21 0.19 0.12 -0.04 0.01 0.03 0.06 -0.07 31 1 0.18 -0.18 0.02 0.14 -0.07 0.10 0.06 0.01 0.12 32 1 0.19 -0.17 -0.21 0.17 0.00 -0.11 0.08 0.09 0.01 33 1 -0.11 0.07 -0.23 -0.01 0.03 -0.08 -0.08 -0.04 0.01 34 1 0.13 -0.09 -0.16 0.07 0.02 -0.07 0.04 0.02 -0.02 35 1 0.00 -0.01 -0.21 -0.04 0.05 -0.12 0.01 -0.06 -0.11 36 1 0.01 -0.02 -0.06 0.03 0.02 0.13 0.00 -0.04 -0.15 37 1 -0.01 0.03 -0.01 -0.04 -0.23 -0.01 -0.14 0.08 0.00 38 1 0.03 -0.05 0.03 -0.11 0.15 -0.31 -0.03 -0.02 0.00 39 1 0.04 -0.01 -0.01 -0.19 0.00 -0.13 -0.03 -0.04 0.03 40 1 -0.06 -0.01 -0.03 -0.03 0.02 0.01 0.07 0.11 -0.09 41 1 -0.07 -0.11 0.01 -0.09 0.10 0.00 0.01 -0.04 -0.03 42 1 -0.03 -0.09 0.02 -0.02 0.08 0.05 0.07 0.20 0.05 43 1 -0.05 -0.06 -0.06 0.02 0.00 0.04 -0.23 -0.02 0.29 44 1 -0.02 -0.01 0.01 0.00 -0.02 0.05 -0.15 0.16 -0.08 45 1 0.11 -0.10 0.23 0.00 0.01 0.01 0.15 -0.04 0.10 46 1 0.09 -0.17 -0.04 0.00 0.02 -0.02 0.11 -0.12 -0.25 47 1 0.02 0.04 -0.05 -0.02 -0.05 0.03 -0.06 0.02 -0.13 48 1 -0.02 0.09 -0.12 0.00 -0.13 -0.04 -0.02 -0.08 -0.14 49 1 0.07 0.02 -0.07 0.09 -0.11 0.00 0.09 -0.22 -0.05 50 1 0.01 0.00 0.00 -0.23 -0.18 0.02 0.03 0.07 -0.01 51 1 0.01 0.00 0.00 0.05 -0.10 -0.13 -0.02 0.03 0.04 52 1 -0.01 -0.01 0.01 0.07 0.03 -0.10 -0.02 0.02 0.03 53 1 -0.01 0.00 0.00 0.16 -0.12 0.04 -0.06 0.05 -0.02 31 32 33 A A A Frequencies -- 474.6456 482.6060 501.8184 Red. masses -- 3.5700 2.8498 2.8197 Frc consts -- 0.4739 0.3911 0.4184 IR Inten -- 0.2351 5.0700 0.5024 Dip. str. -- 1.9759 41.9107 3.9939 Rot. str. -- -0.3900 23.9061 0.9475 E-M angle -- 100.3797 6.2890 82.5737 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.01 0.00 -0.01 -0.01 0.11 0.08 0.04 0.00 2 6 -0.01 -0.05 0.02 0.04 0.05 -0.02 -0.02 -0.06 -0.05 3 6 0.01 -0.01 0.02 -0.02 -0.01 -0.05 -0.07 -0.01 0.00 4 6 0.01 0.03 0.01 -0.02 0.02 -0.11 -0.10 -0.03 0.04 5 6 0.02 -0.01 0.00 0.02 0.02 -0.07 0.03 0.00 -0.05 6 6 -0.01 0.02 -0.02 -0.04 0.02 0.01 -0.10 0.05 -0.03 7 6 -0.02 0.01 0.00 -0.01 0.00 -0.05 -0.06 0.03 -0.03 8 6 0.01 -0.04 0.00 -0.03 0.03 0.11 0.00 -0.06 0.01 9 6 0.02 0.00 0.01 -0.07 -0.04 -0.05 -0.05 -0.04 -0.01 10 6 0.01 -0.02 -0.01 0.05 -0.01 -0.05 -0.05 0.10 0.19 11 6 -0.05 0.02 -0.03 -0.01 0.02 -0.02 0.07 0.07 0.01 12 6 0.02 -0.05 -0.03 -0.01 -0.05 -0.01 0.04 0.03 -0.02 13 6 0.01 0.04 -0.03 -0.02 -0.12 -0.01 0.00 0.00 -0.10 14 6 -0.02 0.04 -0.02 0.03 -0.11 0.02 0.07 0.06 -0.02 15 6 -0.02 -0.05 -0.02 0.02 0.14 0.08 0.07 -0.02 -0.02 16 6 -0.04 0.03 0.00 0.06 -0.07 0.04 0.02 -0.04 0.04 17 6 0.03 0.01 0.00 -0.05 -0.03 0.05 0.00 0.00 0.06 18 6 0.00 0.02 0.03 -0.02 -0.03 -0.04 0.02 -0.01 0.03 19 1 0.02 0.07 -0.03 -0.01 -0.18 -0.02 -0.01 0.00 -0.10 20 6 0.01 -0.02 0.01 0.02 0.06 0.03 0.02 -0.02 -0.01 21 16 0.09 -0.03 0.03 0.03 0.03 0.01 -0.01 -0.03 -0.02 22 6 0.08 0.21 -0.07 0.02 0.03 -0.01 -0.01 0.00 0.00 23 6 -0.13 0.16 -0.09 -0.03 0.02 -0.02 -0.01 0.00 0.00 24 16 -0.05 -0.14 0.05 -0.02 -0.02 0.01 0.00 0.00 0.00 25 1 -0.01 -0.02 0.04 0.00 -0.11 -0.16 0.00 -0.22 -0.15 26 1 -0.05 -0.06 0.02 0.23 0.17 -0.08 0.04 0.08 -0.16 27 1 0.01 -0.01 0.00 0.00 -0.04 -0.01 -0.07 0.00 -0.02 28 1 0.07 0.08 0.04 0.07 0.09 -0.10 -0.21 -0.13 0.02 29 1 -0.06 0.07 -0.01 -0.06 0.07 -0.20 0.10 -0.12 0.00 30 1 0.03 -0.03 0.03 0.03 0.04 -0.10 0.05 -0.02 -0.02 31 1 0.04 -0.03 0.02 0.04 0.01 -0.01 0.08 -0.05 0.03 32 1 0.04 -0.02 -0.04 0.05 0.05 -0.08 0.10 0.02 -0.15 33 1 0.01 0.03 -0.03 -0.04 -0.02 0.07 -0.12 0.04 0.00 34 1 0.01 0.01 -0.02 -0.11 0.07 0.02 -0.12 0.07 -0.03 35 1 -0.03 0.05 -0.02 -0.01 -0.02 0.03 -0.08 0.03 -0.02 36 1 0.03 0.01 0.03 0.04 0.00 0.03 -0.05 0.15 0.40 37 1 0.00 -0.07 -0.01 0.12 -0.05 -0.05 0.09 -0.13 0.17 38 1 -0.09 0.15 -0.11 -0.02 0.11 -0.04 0.08 -0.17 0.02 39 1 -0.17 -0.01 0.07 -0.08 0.00 0.02 0.23 0.14 -0.05 40 1 -0.06 0.03 0.03 0.17 -0.12 -0.11 0.05 -0.05 0.18 41 1 -0.01 0.10 0.00 -0.03 -0.21 0.00 0.15 0.26 0.03 42 1 0.00 -0.12 -0.02 0.00 0.35 0.09 0.12 -0.04 -0.01 43 1 0.10 0.01 -0.10 -0.20 -0.03 0.26 -0.05 -0.01 0.11 44 1 0.06 -0.07 0.08 -0.13 0.15 -0.12 -0.01 0.05 0.03 45 1 -0.03 0.02 -0.02 0.02 -0.01 -0.03 0.05 -0.01 0.07 46 1 -0.02 0.05 0.07 0.00 -0.03 -0.07 0.06 -0.01 -0.05 47 1 0.00 0.00 -0.03 0.14 -0.05 0.10 0.07 -0.06 -0.01 48 1 0.01 -0.04 0.02 0.07 0.13 0.08 0.04 0.02 0.02 49 1 -0.02 -0.04 0.01 0.00 0.19 0.03 0.00 0.01 -0.01 50 1 0.26 0.43 -0.07 0.04 0.07 -0.01 0.02 0.02 0.00 51 1 -0.02 0.15 0.23 0.02 0.01 0.04 -0.03 0.01 0.02 52 1 -0.04 0.15 0.20 -0.01 0.01 0.04 0.00 0.01 0.01 53 1 -0.35 0.29 -0.11 -0.07 0.05 -0.02 -0.02 0.01 0.00 34 35 36 A A A Frequencies -- 512.3686 526.7998 549.0745 Red. masses -- 3.1448 2.5119 3.0441 Frc consts -- 0.4864 0.4107 0.5407 IR Inten -- 1.0178 0.3658 5.2483 Dip. str. -- 7.9247 2.7704 38.1327 Rot. str. -- 8.6544 -2.6509 9.5227 E-M angle -- 63.2055 111.0424 63.7261 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 -0.01 0.04 -0.01 -0.02 -0.06 -0.01 0.03 0.02 2 6 0.00 0.17 -0.05 0.00 0.03 0.00 0.00 0.07 -0.01 3 6 -0.04 0.05 -0.05 0.05 0.03 0.01 -0.01 0.08 0.05 4 6 -0.04 0.01 -0.03 -0.05 -0.02 0.05 0.01 0.00 -0.03 5 6 -0.03 -0.01 0.20 -0.03 0.01 -0.02 -0.01 0.02 -0.12 6 6 0.12 -0.07 -0.01 0.08 -0.05 0.05 0.03 -0.05 0.05 7 6 0.01 -0.06 0.11 0.09 0.02 -0.01 0.11 0.07 -0.05 8 6 -0.02 0.07 0.04 0.01 0.02 -0.06 0.00 -0.03 0.02 9 6 -0.03 -0.10 -0.02 -0.01 0.02 0.00 0.00 -0.07 -0.01 10 6 0.00 0.04 0.05 -0.04 0.05 0.11 0.01 -0.01 -0.03 11 6 0.02 0.03 0.01 0.05 0.05 -0.08 -0.01 -0.02 0.04 12 6 -0.02 0.00 0.00 0.01 0.05 -0.07 -0.07 0.03 0.03 13 6 -0.07 -0.05 -0.09 0.01 -0.02 0.01 -0.10 0.09 -0.08 14 6 -0.03 0.03 -0.01 -0.08 -0.10 0.06 -0.11 0.14 -0.03 15 6 -0.05 0.02 -0.08 -0.06 0.04 0.11 0.01 -0.10 0.11 16 6 -0.06 -0.03 -0.02 0.03 0.04 -0.02 0.11 -0.06 0.00 17 6 0.00 -0.02 -0.04 -0.02 -0.01 -0.06 0.01 -0.02 -0.01 18 6 0.03 0.00 -0.08 -0.02 -0.03 -0.02 -0.02 -0.03 0.03 19 1 -0.10 -0.05 -0.08 0.11 -0.06 -0.01 -0.18 0.15 -0.06 20 6 0.07 -0.07 0.03 0.00 0.04 -0.03 0.03 -0.11 0.04 21 16 0.01 0.00 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 22 6 0.02 0.01 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 23 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.02 0.01 0.00 24 16 0.00 -0.01 0.00 0.00 -0.04 0.02 0.02 -0.01 0.00 25 1 -0.03 0.11 -0.11 0.01 0.15 0.09 -0.01 -0.03 -0.09 26 1 0.11 0.20 -0.04 -0.09 -0.07 0.07 0.01 0.16 -0.09 27 1 -0.02 0.02 -0.07 0.03 0.06 0.08 -0.04 0.13 0.15 28 1 0.01 0.09 0.06 -0.19 -0.16 -0.03 0.10 0.12 0.07 29 1 -0.06 0.07 -0.17 0.12 -0.13 0.12 -0.09 0.09 -0.14 30 1 -0.07 0.04 0.11 -0.06 0.01 -0.01 -0.06 -0.01 -0.06 31 1 -0.05 0.01 0.19 -0.09 0.06 -0.16 -0.05 0.03 -0.28 32 1 -0.04 0.03 0.28 -0.12 -0.03 0.08 -0.09 -0.03 -0.06 33 1 0.07 -0.02 -0.10 0.05 -0.06 0.05 -0.08 -0.07 0.08 34 1 0.31 -0.14 -0.03 0.01 -0.05 0.05 -0.15 -0.05 0.05 35 1 0.06 -0.01 -0.14 0.12 -0.10 0.09 0.16 -0.21 0.15 36 1 -0.02 0.05 0.15 -0.03 0.11 0.31 0.00 -0.04 -0.10 37 1 0.07 -0.04 0.05 0.03 -0.19 0.10 0.01 0.09 -0.03 38 1 0.03 -0.03 0.03 0.08 -0.17 -0.04 0.01 0.00 0.08 39 1 0.07 0.05 -0.01 0.21 0.11 -0.16 -0.01 -0.03 0.01 40 1 -0.03 -0.11 0.21 0.00 0.00 -0.18 -0.09 0.11 -0.01 41 1 0.09 0.24 0.04 -0.25 -0.29 0.01 -0.26 0.23 -0.01 42 1 -0.05 0.02 -0.07 -0.17 0.10 0.10 0.01 -0.22 0.10 43 1 0.10 0.00 -0.12 -0.09 -0.03 -0.01 -0.12 -0.03 0.14 44 1 0.06 -0.07 0.08 -0.07 0.03 -0.15 -0.08 0.06 -0.20 45 1 0.12 -0.04 0.07 -0.03 -0.05 -0.02 0.00 -0.07 0.10 46 1 0.11 -0.07 -0.22 -0.04 -0.06 0.01 0.01 -0.05 -0.01 47 1 0.13 -0.13 0.07 0.02 0.02 -0.03 0.01 -0.09 0.03 48 1 0.09 -0.01 0.05 0.00 0.06 -0.04 0.04 -0.13 0.05 49 1 0.06 0.01 0.02 0.02 0.03 -0.03 0.01 -0.09 0.04 50 1 0.05 0.03 0.00 0.04 0.05 -0.01 0.03 0.01 0.00 51 1 0.00 0.01 0.03 -0.01 0.02 0.03 -0.01 0.02 0.01 52 1 0.00 0.00 0.02 0.01 0.03 0.03 0.01 0.00 0.00 53 1 -0.02 0.02 -0.01 -0.05 0.04 -0.01 0.02 0.01 0.00 37 38 39 A A A Frequencies -- 563.5078 633.6762 659.3746 Red. masses -- 3.3418 3.5858 3.8253 Frc consts -- 0.6252 0.8483 0.9799 IR Inten -- 17.0427 0.5506 7.9598 Dip. str. -- 120.6554 3.4663 48.1590 Rot. str. -- 15.5091 7.5997 -0.3731 E-M angle -- 78.2497 16.0476 95.8108 Atom AN X Y Z X Y Z X Y Z 1 8 0.21 0.06 0.05 -0.03 0.03 0.03 0.00 0.01 0.06 2 6 -0.14 -0.13 -0.10 0.05 -0.06 0.01 -0.07 -0.05 -0.03 3 6 -0.12 0.05 -0.01 0.09 0.06 -0.06 -0.06 0.01 -0.04 4 6 0.07 0.01 0.08 -0.04 0.00 -0.08 -0.06 -0.01 -0.07 5 6 -0.03 0.01 0.06 0.00 -0.03 0.21 0.00 0.01 -0.02 6 6 0.04 -0.04 0.01 -0.13 0.09 -0.06 0.06 -0.04 0.02 7 6 0.04 0.03 0.03 -0.02 0.13 0.09 0.03 0.00 -0.01 8 6 -0.07 -0.08 0.07 0.06 -0.13 0.03 0.01 -0.02 0.05 9 6 -0.05 0.04 0.06 0.03 0.02 -0.03 0.06 0.01 -0.05 10 6 0.03 -0.03 -0.05 -0.01 0.00 -0.02 -0.02 0.00 0.04 11 6 0.00 -0.01 -0.07 0.00 0.00 0.01 0.03 -0.04 0.13 12 6 -0.03 0.00 -0.04 0.00 0.04 0.01 0.26 -0.05 0.02 13 6 -0.02 0.02 0.08 0.02 0.07 0.02 0.19 0.03 -0.11 14 6 -0.02 -0.03 0.02 -0.01 0.03 0.03 -0.03 0.02 0.01 15 6 -0.01 0.00 0.00 0.03 -0.03 0.07 -0.05 0.01 0.10 16 6 0.03 0.00 -0.04 0.09 -0.10 -0.01 -0.05 0.13 0.03 17 6 0.02 0.02 -0.06 -0.01 -0.05 -0.10 -0.03 -0.01 -0.02 18 6 0.00 0.03 -0.04 -0.01 -0.02 -0.17 -0.03 -0.03 -0.05 19 1 0.07 0.03 0.07 0.02 0.05 0.02 0.19 0.02 -0.11 20 6 -0.04 0.05 -0.02 -0.02 0.00 0.01 0.01 -0.02 0.01 21 16 0.01 0.01 0.01 0.00 -0.01 0.00 0.01 -0.01 -0.01 22 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.10 -0.01 0.02 23 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.12 -0.04 -0.04 24 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 0.05 -0.01 25 1 -0.17 -0.42 -0.32 -0.07 0.11 0.06 -0.09 -0.09 -0.07 26 1 0.03 0.16 -0.30 -0.09 -0.18 0.08 -0.03 -0.02 -0.05 27 1 -0.20 0.19 -0.03 0.11 0.03 -0.04 -0.11 0.08 0.00 28 1 0.08 -0.01 0.03 -0.06 -0.04 -0.10 -0.05 0.01 -0.06 29 1 0.05 0.01 0.10 0.00 -0.04 -0.03 -0.06 -0.01 -0.08 30 1 -0.09 0.00 0.08 0.01 -0.12 0.37 -0.02 0.02 -0.04 31 1 -0.05 0.00 -0.04 0.01 -0.08 0.16 -0.01 0.02 -0.04 32 1 -0.06 -0.01 0.10 0.02 -0.10 0.08 -0.02 0.02 0.03 33 1 -0.06 -0.02 -0.03 -0.31 0.15 -0.17 0.06 -0.03 0.01 34 1 0.06 -0.10 0.00 -0.05 -0.04 -0.09 0.08 -0.04 0.02 35 1 0.07 -0.10 -0.01 -0.08 0.00 -0.10 0.06 -0.04 0.01 36 1 0.07 -0.03 -0.14 -0.03 0.00 0.06 -0.10 -0.08 -0.05 37 1 -0.12 0.00 -0.04 0.10 -0.03 -0.03 0.07 0.18 0.03 38 1 0.01 0.04 -0.05 0.01 -0.04 0.04 -0.13 0.19 -0.21 39 1 -0.03 -0.03 -0.08 0.04 0.01 -0.02 -0.23 -0.08 0.40 40 1 -0.02 0.06 -0.11 -0.01 0.13 -0.12 -0.03 0.11 -0.13 41 1 -0.06 -0.17 -0.01 -0.14 -0.09 0.00 -0.21 -0.01 0.00 42 1 -0.06 -0.01 -0.01 -0.03 0.08 0.07 -0.08 -0.02 0.09 43 1 0.04 0.04 -0.05 -0.12 -0.02 0.11 0.06 -0.03 -0.17 44 1 0.02 -0.01 -0.07 -0.08 0.10 -0.25 0.01 -0.10 0.05 45 1 0.09 -0.01 0.10 -0.06 -0.04 -0.19 0.04 -0.04 0.03 46 1 0.09 -0.02 -0.19 -0.05 -0.01 -0.10 0.03 -0.07 -0.15 47 1 -0.02 0.04 -0.06 -0.07 0.04 0.03 -0.03 0.01 0.04 48 1 -0.06 0.11 -0.08 -0.01 -0.10 0.07 0.03 -0.11 0.10 49 1 0.02 -0.03 -0.02 -0.08 0.03 0.02 -0.07 0.06 0.02 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.10 0.00 0.01 51 1 0.01 0.00 -0.01 -0.02 0.01 0.00 -0.02 -0.09 0.05 52 1 0.01 0.01 0.01 0.00 0.01 -0.01 -0.11 0.00 -0.08 53 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.07 -0.07 -0.03 40 41 42 A A A Frequencies -- 672.7488 677.2123 692.6745 Red. masses -- 3.6886 3.5452 3.6653 Frc consts -- 0.9836 0.9579 1.0361 IR Inten -- 0.8022 9.1180 0.5024 Dip. str. -- 4.7572 53.7132 2.8933 Rot. str. -- 3.0060 39.4736 -0.2140 E-M angle -- 69.0280 28.0962 91.1051 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 -0.02 -0.02 0.01 0.04 0.01 0.00 0.00 2 6 0.01 -0.01 -0.01 -0.04 0.00 0.00 0.01 0.02 -0.01 3 6 0.06 0.01 -0.04 -0.09 0.00 0.01 0.02 0.00 -0.03 4 6 0.05 -0.01 0.13 -0.07 0.01 -0.17 0.01 0.00 0.01 5 6 0.00 0.00 0.02 0.00 0.00 -0.03 0.00 0.00 0.00 6 6 -0.01 0.01 0.00 0.03 -0.03 0.01 0.00 0.00 0.00 7 6 0.02 0.05 0.01 -0.01 -0.05 -0.01 0.01 0.01 0.00 8 6 -0.02 -0.01 -0.01 0.03 -0.01 0.04 -0.01 -0.01 0.00 9 6 -0.04 0.00 0.02 0.08 0.02 -0.05 -0.03 -0.01 0.01 10 6 0.02 0.00 0.06 -0.03 0.00 -0.04 0.01 0.01 0.00 11 6 0.03 -0.02 0.06 -0.02 0.00 0.00 0.00 0.01 -0.02 12 6 0.08 -0.11 -0.02 0.02 0.06 0.03 -0.04 -0.03 0.00 13 6 -0.03 -0.05 -0.15 0.10 0.07 0.12 -0.03 0.00 0.02 14 6 -0.02 -0.02 -0.02 0.03 0.03 0.03 0.02 0.00 0.00 15 6 0.00 0.00 0.06 -0.01 0.00 -0.02 0.02 -0.02 0.01 16 6 0.00 0.04 0.04 -0.02 0.02 -0.02 -0.02 0.05 0.03 17 6 -0.03 -0.04 0.00 0.01 0.03 0.00 -0.03 -0.02 0.02 18 6 -0.02 -0.04 -0.06 0.00 0.02 0.03 -0.01 -0.03 -0.03 19 1 -0.03 0.00 -0.15 0.11 0.01 0.12 -0.04 0.00 0.02 20 6 -0.03 0.07 -0.03 0.05 -0.06 0.03 0.00 0.00 0.00 21 16 -0.06 0.03 0.00 -0.05 0.00 0.00 0.16 -0.03 -0.03 22 6 0.12 0.04 -0.01 0.08 0.05 -0.01 -0.32 0.05 0.10 23 6 0.22 0.07 0.08 0.22 0.08 0.08 0.07 0.11 0.06 24 16 -0.11 -0.04 -0.04 -0.10 -0.07 -0.03 -0.04 -0.03 -0.02 25 1 -0.03 0.06 0.02 -0.01 -0.07 -0.03 -0.02 0.05 0.00 26 1 -0.01 -0.08 0.04 -0.02 0.05 -0.05 0.01 -0.02 0.02 27 1 0.06 0.02 0.02 -0.10 0.02 -0.01 0.03 -0.01 0.00 28 1 0.12 0.07 0.15 -0.16 -0.08 -0.20 0.01 0.00 0.01 29 1 -0.01 0.05 0.05 0.01 -0.07 -0.07 0.01 0.01 -0.01 30 1 0.00 -0.02 0.06 0.00 0.03 -0.08 0.01 0.01 -0.01 31 1 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 0.01 32 1 -0.01 -0.02 0.01 0.00 0.03 0.00 0.00 0.01 0.00 33 1 -0.05 0.02 -0.03 0.07 -0.04 0.03 0.00 0.00 0.00 34 1 -0.02 -0.01 -0.01 0.05 -0.01 0.02 0.00 0.00 0.00 35 1 0.02 -0.02 0.01 0.00 0.01 0.00 0.01 0.00 0.00 36 1 0.04 -0.06 -0.24 -0.09 0.04 0.25 0.02 0.02 0.01 37 1 -0.20 0.23 0.09 0.26 -0.18 -0.08 -0.01 -0.03 0.00 38 1 -0.06 0.19 -0.14 0.02 -0.14 0.08 0.02 -0.04 0.03 39 1 -0.19 -0.07 0.25 0.12 0.05 -0.08 0.04 0.02 -0.05 40 1 0.03 -0.14 0.11 -0.04 0.19 -0.16 0.04 -0.01 0.00 41 1 -0.07 0.21 0.03 0.01 -0.21 -0.03 0.02 0.00 0.00 42 1 0.01 0.02 0.07 -0.03 -0.04 -0.03 0.05 -0.08 0.01 43 1 -0.04 -0.05 0.00 0.07 0.03 -0.08 0.00 -0.04 -0.05 44 1 -0.04 -0.02 -0.02 0.04 -0.03 0.05 -0.01 -0.05 0.05 45 1 -0.04 -0.02 -0.11 0.06 0.00 0.12 -0.01 -0.02 -0.04 46 1 -0.06 -0.02 0.00 0.07 -0.02 -0.08 -0.02 -0.03 -0.01 47 1 0.01 0.04 -0.07 0.00 -0.03 0.06 0.03 -0.02 -0.01 48 1 -0.05 0.14 -0.09 0.08 -0.19 0.14 0.00 0.04 -0.02 49 1 0.01 0.01 -0.03 -0.05 0.02 0.05 0.02 -0.01 0.00 50 1 -0.06 -0.15 -0.02 -0.06 -0.12 -0.01 -0.37 -0.18 0.12 51 1 0.14 0.15 -0.28 0.05 0.18 -0.26 -0.31 0.19 -0.21 52 1 0.18 0.00 0.08 0.19 0.05 0.06 0.04 0.33 -0.39 53 1 0.15 0.02 0.09 0.16 0.03 0.09 0.33 -0.14 0.10 43 44 45 A A A Frequencies -- 696.0542 735.5267 757.3119 Red. masses -- 4.0742 3.2216 3.8730 Frc consts -- 1.1630 1.0269 1.3087 IR Inten -- 8.0593 5.7566 20.5512 Dip. str. -- 46.1914 31.2229 108.2605 Rot. str. -- 0.8395 -27.3335 12.2513 E-M angle -- 88.0846 144.5876 48.1521 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.02 0.02 0.03 -0.04 -0.03 -0.02 -0.03 0.03 2 6 0.00 0.02 -0.05 -0.03 -0.03 0.02 -0.02 -0.12 0.01 3 6 0.04 0.00 -0.14 0.00 -0.13 -0.01 -0.08 -0.08 -0.02 4 6 0.00 0.01 -0.02 -0.01 -0.01 0.00 0.02 -0.04 0.01 5 6 0.01 0.02 -0.04 -0.01 -0.02 0.09 0.00 0.01 0.01 6 6 0.04 -0.01 0.01 -0.08 0.04 -0.03 0.00 0.01 0.00 7 6 0.04 0.05 0.00 -0.03 -0.05 -0.01 0.03 0.06 0.01 8 6 0.00 -0.05 0.02 -0.12 0.20 -0.03 0.01 0.14 0.02 9 6 -0.03 0.00 0.02 -0.08 -0.05 0.01 0.12 0.02 -0.05 10 6 0.01 0.00 -0.04 0.01 0.00 0.00 -0.01 -0.04 0.04 11 6 -0.02 0.02 -0.05 0.01 0.01 0.00 -0.05 -0.01 0.11 12 6 -0.10 0.04 0.01 -0.01 0.00 -0.01 -0.10 0.32 -0.01 13 6 -0.03 0.02 0.07 0.00 0.02 0.01 0.01 -0.01 -0.13 14 6 0.09 0.03 -0.02 0.04 0.07 0.02 0.00 -0.14 0.00 15 6 0.10 -0.07 0.04 0.06 -0.02 0.12 0.02 0.02 0.00 16 6 -0.08 0.26 0.16 0.08 0.13 -0.02 0.02 0.05 0.00 17 6 -0.12 -0.10 0.10 0.04 0.06 -0.14 0.01 0.02 0.01 18 6 -0.07 -0.13 -0.14 0.01 -0.04 0.03 -0.02 0.01 -0.04 19 1 -0.05 0.03 0.08 0.02 0.00 0.00 -0.02 -0.05 -0.13 20 6 0.00 -0.01 0.01 0.06 -0.10 0.03 0.01 0.02 -0.01 21 16 -0.03 0.01 0.01 -0.01 0.00 0.00 0.01 -0.04 -0.01 22 6 0.08 -0.02 -0.03 0.01 0.00 0.00 -0.02 0.01 -0.01 23 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.02 0.01 0.01 24 16 0.03 0.00 0.01 0.00 0.00 0.00 0.01 -0.04 0.01 25 1 -0.11 0.17 -0.01 0.06 -0.17 -0.02 0.07 -0.14 0.05 26 1 0.01 -0.12 0.07 0.23 0.05 0.02 0.08 -0.13 0.05 27 1 0.03 0.01 0.02 -0.01 -0.12 -0.12 -0.14 0.03 0.01 28 1 0.00 -0.01 -0.04 0.05 0.04 0.03 0.15 0.10 0.09 29 1 0.01 0.00 -0.01 -0.04 0.04 -0.10 -0.15 0.07 -0.02 30 1 0.02 0.03 -0.07 0.00 0.01 0.04 -0.03 -0.04 0.11 31 1 0.00 0.04 -0.01 0.01 -0.03 0.16 -0.01 -0.01 -0.09 32 1 0.01 0.03 -0.01 0.02 0.01 0.10 -0.03 -0.04 0.00 33 1 0.00 0.00 -0.01 0.02 0.03 -0.01 -0.09 0.02 -0.03 34 1 0.03 -0.04 0.01 -0.04 0.08 -0.02 -0.01 -0.04 -0.01 35 1 0.06 -0.04 0.03 -0.14 0.13 -0.05 0.05 -0.06 0.01 36 1 0.03 0.04 0.07 0.02 0.00 -0.03 0.00 -0.11 -0.25 37 1 0.04 -0.11 -0.04 -0.01 0.02 0.00 -0.09 0.30 0.05 38 1 0.05 -0.09 0.12 0.01 0.01 0.00 -0.01 -0.12 0.21 39 1 0.11 0.04 -0.18 0.00 0.00 -0.01 0.02 -0.08 -0.18 40 1 0.07 0.04 -0.01 0.13 0.18 -0.24 0.05 -0.28 0.17 41 1 0.11 0.01 -0.02 -0.21 -0.13 -0.03 0.06 0.08 0.05 42 1 0.27 -0.30 0.05 0.04 -0.24 0.11 0.00 0.18 0.01 43 1 0.04 -0.15 -0.22 -0.08 -0.05 -0.20 0.04 0.05 0.02 44 1 -0.03 -0.24 0.30 -0.02 0.07 -0.28 0.01 0.00 0.02 45 1 0.00 -0.08 -0.14 -0.14 -0.03 -0.14 0.05 0.05 -0.02 46 1 -0.06 -0.14 -0.16 -0.09 0.05 0.21 0.03 0.02 -0.12 47 1 0.00 -0.02 0.01 0.18 -0.19 0.03 -0.10 0.11 -0.04 48 1 -0.01 0.01 -0.01 0.06 0.09 -0.05 0.01 -0.11 0.04 49 1 0.01 -0.02 0.00 0.14 -0.09 0.01 -0.06 0.00 0.00 50 1 0.12 0.07 -0.03 0.00 0.00 0.00 0.07 0.07 -0.01 51 1 0.04 -0.04 0.09 0.01 0.00 0.00 -0.14 0.08 0.05 52 1 -0.01 -0.08 0.10 0.00 -0.01 0.01 0.06 0.05 0.02 53 1 -0.08 0.05 -0.03 -0.01 0.00 0.00 0.02 0.06 0.00 46 47 48 A A A Frequencies -- 773.5190 776.7941 808.4163 Red. masses -- 2.5322 2.8903 1.6908 Frc consts -- 0.8927 1.0276 0.6510 IR Inten -- 15.1799 2.0091 6.2317 Dip. str. -- 78.2897 10.3183 30.7521 Rot. str. -- 16.3116 -8.3875 30.4562 E-M angle -- 49.4192 106.2782 32.4485 Atom AN X Y Z X Y Z X Y Z 1 8 0.04 -0.02 -0.02 0.02 0.03 -0.01 0.01 0.01 0.03 2 6 -0.07 -0.04 -0.01 -0.01 0.12 -0.03 -0.09 0.04 -0.05 3 6 0.11 -0.01 -0.03 0.09 0.07 0.01 0.02 0.03 -0.02 4 6 -0.03 0.00 -0.03 -0.02 -0.06 0.01 0.02 0.03 0.00 5 6 0.01 0.02 -0.01 -0.01 -0.02 -0.01 -0.01 -0.02 0.02 6 6 0.03 0.02 0.00 -0.01 -0.02 -0.01 0.01 -0.02 -0.01 7 6 0.06 0.12 0.03 -0.05 -0.09 -0.01 -0.03 -0.05 -0.02 8 6 -0.11 0.12 -0.01 -0.03 -0.14 0.00 0.01 -0.03 0.03 9 6 -0.04 -0.01 0.02 -0.10 -0.07 -0.01 0.11 0.05 -0.01 10 6 0.00 -0.01 -0.02 0.02 -0.04 0.04 -0.01 0.01 -0.02 11 6 0.01 0.00 -0.01 0.03 0.01 0.03 -0.03 -0.02 0.02 12 6 0.06 0.03 0.01 0.06 0.23 -0.03 -0.04 -0.03 0.01 13 6 0.05 0.03 0.06 0.06 0.05 0.04 -0.01 -0.01 -0.05 14 6 -0.04 0.00 0.00 0.04 0.00 0.03 0.00 -0.04 -0.02 15 6 -0.05 -0.03 -0.10 0.01 0.00 -0.02 0.00 0.00 0.01 16 6 -0.07 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.06 0.00 17 6 -0.01 -0.07 0.12 -0.02 -0.04 -0.01 0.04 -0.04 -0.01 18 6 0.06 -0.02 -0.01 0.02 -0.01 0.06 0.05 -0.04 0.06 19 1 0.07 0.04 0.06 0.15 -0.02 0.02 -0.05 0.02 -0.04 20 6 0.04 -0.07 0.03 -0.05 0.04 -0.02 0.01 0.02 -0.01 21 16 0.00 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 22 6 0.00 0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 24 16 -0.01 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 25 1 -0.08 -0.12 -0.07 -0.13 0.11 -0.11 -0.14 0.01 -0.10 26 1 0.09 0.03 -0.03 -0.09 0.16 -0.08 -0.12 0.08 -0.09 27 1 0.05 0.11 -0.05 0.15 -0.04 -0.07 0.01 0.04 -0.14 28 1 -0.04 -0.02 -0.06 0.17 0.11 0.04 -0.08 -0.05 0.00 29 1 -0.01 -0.01 -0.03 -0.17 0.07 -0.16 0.08 -0.04 0.12 30 1 -0.04 -0.07 0.16 0.04 0.07 -0.16 0.02 0.04 -0.08 31 1 -0.01 0.00 -0.19 0.01 0.02 0.16 0.00 0.01 0.13 32 1 -0.05 -0.07 -0.03 0.04 0.07 0.01 0.02 0.04 0.05 33 1 -0.12 0.03 -0.04 0.15 -0.04 0.04 0.10 -0.03 0.01 34 1 -0.04 -0.05 -0.01 0.03 0.06 0.01 0.03 0.03 0.00 35 1 0.12 -0.12 0.04 -0.10 0.12 -0.03 -0.06 0.07 -0.03 36 1 -0.02 -0.02 0.01 0.04 -0.12 -0.33 -0.04 0.02 0.10 37 1 0.05 -0.01 -0.02 -0.15 0.31 0.06 0.07 -0.07 -0.02 38 1 -0.01 0.04 -0.06 -0.01 0.07 -0.06 0.00 -0.05 0.07 39 1 -0.03 -0.01 0.03 -0.09 -0.10 -0.06 0.03 0.01 0.00 40 1 -0.20 0.05 0.09 0.00 0.11 -0.10 0.03 -0.13 0.10 41 1 0.10 0.02 0.00 0.02 -0.16 -0.01 0.02 0.10 0.02 42 1 -0.08 0.24 -0.09 0.01 -0.02 -0.02 0.02 0.00 0.02 43 1 -0.18 -0.13 0.22 -0.09 -0.09 -0.01 -0.32 -0.23 0.07 44 1 -0.01 0.22 0.16 -0.03 0.02 -0.04 -0.05 0.31 -0.18 45 1 -0.19 0.02 -0.33 -0.09 -0.05 -0.01 -0.30 -0.15 -0.18 46 1 -0.08 0.23 0.29 -0.06 0.02 0.20 -0.07 0.25 0.33 47 1 0.12 -0.14 0.03 0.08 -0.09 0.06 -0.14 0.16 -0.04 48 1 0.05 0.05 -0.02 -0.04 0.17 -0.05 0.00 -0.18 0.06 49 1 0.09 -0.07 0.01 0.00 0.12 -0.03 -0.07 -0.03 0.01 50 1 -0.02 -0.01 0.00 0.01 0.04 -0.01 0.01 0.00 0.00 51 1 0.01 0.00 -0.02 -0.06 0.04 0.02 0.00 0.00 0.01 52 1 0.00 0.01 0.00 0.05 0.04 0.04 -0.01 -0.01 -0.01 53 1 0.00 -0.01 0.00 -0.02 0.03 0.00 0.01 0.00 0.00 49 50 51 A A A Frequencies -- 858.2598 869.4636 874.0013 Red. masses -- 2.4880 1.5568 1.9020 Frc consts -- 1.0798 0.6934 0.8560 IR Inten -- 6.6173 7.4506 7.8057 Dip. str. -- 30.7587 34.1860 35.6291 Rot. str. -- -16.4468 2.6127 23.6857 E-M angle -- 107.8242 88.4273 61.7052 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 -0.10 -0.03 0.01 0.00 0.00 0.00 0.03 0.01 0.02 3 6 0.20 0.09 0.03 0.00 0.01 0.00 -0.02 0.01 0.01 4 6 0.06 0.03 -0.01 -0.01 0.04 0.00 0.00 0.13 -0.02 5 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.01 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 -0.09 0.06 0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 9 6 0.05 0.04 -0.02 -0.02 0.03 0.01 -0.06 0.07 0.01 10 6 -0.02 0.03 0.01 0.01 0.00 0.00 0.03 0.03 0.05 11 6 -0.07 -0.04 0.04 0.03 -0.02 0.01 0.04 -0.09 0.02 12 6 -0.06 -0.02 -0.03 -0.01 0.00 -0.02 -0.05 0.04 -0.09 13 6 0.04 0.00 -0.05 -0.01 -0.01 0.00 -0.06 0.03 0.00 14 6 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.02 15 6 0.01 0.00 0.04 0.00 0.00 0.00 0.02 0.00 -0.02 16 6 -0.01 -0.08 0.04 0.00 0.00 0.00 0.01 0.01 0.00 17 6 -0.11 -0.02 -0.06 0.00 0.00 0.00 0.01 0.01 0.01 18 6 0.00 0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 19 1 0.07 0.01 -0.05 0.02 0.01 -0.01 0.06 0.04 -0.02 20 6 0.04 -0.03 0.01 0.01 -0.03 0.01 0.04 -0.09 0.03 21 16 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 -0.11 -0.09 -0.04 0.04 0.03 0.01 23 6 0.00 0.00 0.00 0.13 -0.04 -0.03 -0.05 0.01 0.01 24 16 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 25 1 -0.20 -0.13 -0.13 0.01 0.01 0.01 0.03 0.02 0.02 26 1 -0.03 0.12 -0.11 -0.01 -0.01 0.00 0.01 0.01 0.01 27 1 0.17 0.14 -0.05 0.00 0.00 0.01 -0.01 -0.02 0.05 28 1 0.00 -0.03 -0.05 -0.11 -0.07 -0.08 -0.27 -0.21 -0.29 29 1 0.12 -0.02 0.04 0.11 -0.05 0.07 0.38 -0.13 0.15 30 1 0.04 0.05 -0.14 0.00 0.00 -0.01 0.01 0.01 -0.03 31 1 0.01 0.02 0.08 0.00 0.00 0.00 0.00 0.00 0.03 32 1 0.03 0.05 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 33 1 0.09 -0.01 0.03 0.00 0.00 0.00 0.02 -0.01 0.00 34 1 -0.01 0.06 0.01 0.00 0.00 0.00 0.01 0.00 0.00 35 1 -0.09 0.09 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 36 1 -0.03 0.05 0.07 -0.07 -0.06 -0.01 -0.20 -0.17 -0.10 37 1 0.05 0.02 0.01 0.02 0.03 0.00 -0.01 0.23 0.06 38 1 -0.04 -0.17 0.11 0.00 0.12 -0.04 -0.04 0.23 -0.14 39 1 0.06 0.00 -0.03 -0.10 -0.08 0.05 -0.29 -0.26 0.06 40 1 0.04 -0.02 0.00 0.00 -0.01 0.00 0.03 -0.07 0.03 41 1 -0.03 0.03 0.00 0.00 0.00 0.00 0.05 -0.06 0.02 42 1 0.01 0.18 0.05 0.00 -0.02 0.00 0.03 -0.01 -0.02 43 1 0.26 0.16 -0.17 0.00 0.00 0.00 0.00 0.01 0.02 44 1 -0.04 -0.44 0.08 0.01 0.01 0.01 0.02 0.05 0.02 45 1 0.20 0.16 0.08 0.00 -0.01 0.01 -0.01 -0.04 0.02 46 1 -0.09 -0.32 0.03 0.00 0.00 -0.01 0.02 -0.01 -0.07 47 1 -0.03 0.03 -0.01 0.02 -0.03 0.01 0.06 -0.11 0.05 48 1 0.04 -0.12 0.04 0.02 -0.01 0.01 0.06 -0.07 0.05 49 1 0.00 -0.05 0.02 0.02 -0.02 0.01 0.02 -0.04 0.03 50 1 0.01 0.00 0.00 0.19 0.32 -0.04 -0.06 -0.10 0.01 51 1 0.00 0.00 0.01 -0.37 -0.06 0.37 0.12 0.03 -0.13 52 1 0.00 -0.01 0.00 0.33 0.05 0.42 -0.11 -0.01 -0.15 53 1 0.01 0.00 0.00 -0.30 0.24 -0.07 0.12 -0.07 0.02 52 53 54 A A A Frequencies -- 875.6557 881.6824 909.0081 Red. masses -- 2.5427 2.7262 2.0256 Frc consts -- 1.1487 1.2486 0.9861 IR Inten -- 4.6179 5.4026 8.1711 Dip. str. -- 21.0388 24.4455 35.8608 Rot. str. -- 20.4570 11.9680 -49.1607 E-M angle -- 31.5174 62.2062 166.8088 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.00 -0.03 0.01 0.00 0.05 0.01 -0.01 -0.01 2 6 0.02 0.02 0.13 0.01 0.01 -0.13 0.03 -0.06 -0.02 3 6 -0.04 0.01 0.07 -0.03 -0.06 -0.11 -0.01 0.07 0.05 4 6 0.11 0.00 -0.01 0.04 0.00 -0.04 -0.08 -0.04 -0.03 5 6 -0.01 0.01 -0.02 0.02 0.01 0.03 -0.02 -0.01 -0.03 6 6 0.04 -0.02 0.02 -0.01 0.03 -0.01 0.02 -0.05 0.02 7 6 -0.03 0.02 0.01 0.05 0.03 0.00 -0.06 -0.01 0.01 8 6 -0.01 -0.04 -0.02 0.04 0.00 0.03 0.03 0.02 -0.01 9 6 0.01 -0.05 -0.05 -0.03 -0.02 0.00 -0.07 0.03 0.09 10 6 -0.02 0.06 0.10 0.01 0.06 0.08 0.05 0.00 -0.04 11 6 -0.11 -0.06 0.03 -0.07 -0.05 0.05 -0.01 0.03 0.07 12 6 -0.07 -0.06 -0.09 -0.10 -0.08 -0.12 -0.09 -0.06 -0.06 13 6 0.09 -0.02 0.01 0.07 -0.01 -0.01 0.07 0.05 -0.04 14 6 0.02 0.07 0.01 -0.01 0.05 0.04 0.02 -0.03 -0.01 15 6 -0.02 0.00 -0.01 -0.02 -0.01 -0.04 0.00 -0.06 0.01 16 6 -0.05 0.00 0.02 0.02 0.01 -0.06 -0.02 0.04 0.01 17 6 0.04 0.03 0.01 -0.03 -0.05 0.05 0.04 -0.01 -0.02 18 6 0.02 -0.04 -0.14 0.01 0.04 0.18 -0.01 0.01 -0.04 19 1 0.20 -0.07 -0.01 0.26 -0.04 -0.04 0.21 0.15 -0.06 20 6 -0.02 0.02 -0.03 -0.01 0.00 -0.01 -0.01 -0.02 0.05 21 16 0.00 0.01 0.01 0.01 0.01 0.01 0.00 0.01 0.00 22 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 23 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 24 16 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.00 25 1 0.11 -0.28 -0.02 -0.08 0.36 0.06 0.07 0.06 0.08 26 1 0.12 0.29 -0.08 -0.07 -0.33 0.14 -0.13 -0.14 0.01 27 1 -0.04 0.00 0.14 -0.01 -0.08 -0.22 -0.02 0.09 0.12 28 1 0.14 0.03 0.00 0.09 0.02 -0.07 0.03 0.06 0.00 29 1 0.15 0.03 -0.14 0.09 0.02 -0.15 -0.20 0.03 -0.06 30 1 0.01 -0.01 0.01 -0.05 -0.04 0.12 0.05 0.02 -0.07 31 1 0.01 -0.02 0.01 -0.02 0.00 -0.13 0.01 0.00 0.12 32 1 0.02 0.00 -0.08 -0.05 -0.05 0.08 0.05 0.04 -0.11 33 1 0.01 -0.01 -0.01 -0.12 0.04 -0.03 0.16 -0.04 0.02 34 1 0.07 -0.05 0.01 -0.07 -0.01 -0.02 0.12 0.00 0.03 35 1 0.04 -0.03 0.00 0.06 -0.07 0.01 -0.08 0.09 -0.04 36 1 0.05 0.08 -0.05 0.05 0.05 -0.07 0.11 0.05 0.00 37 1 -0.10 0.20 0.11 0.00 0.24 0.09 0.19 0.03 -0.05 38 1 -0.07 -0.31 0.09 -0.04 -0.18 0.10 0.06 0.01 0.21 39 1 0.08 -0.01 -0.10 0.03 -0.03 -0.03 0.08 0.06 0.03 40 1 0.00 0.18 -0.14 -0.04 0.17 -0.13 -0.06 -0.03 0.07 41 1 -0.02 -0.09 -0.03 -0.10 -0.13 -0.01 0.02 0.05 0.01 42 1 0.00 -0.08 -0.01 -0.14 -0.02 -0.06 -0.02 0.47 0.04 43 1 -0.07 -0.02 0.06 -0.04 -0.08 0.00 -0.08 -0.03 0.09 44 1 0.07 0.26 0.09 -0.07 -0.14 -0.03 0.00 0.15 -0.11 45 1 -0.14 -0.08 -0.25 0.06 0.08 0.19 -0.04 -0.08 0.06 46 1 -0.03 0.15 -0.02 0.07 0.03 0.09 0.03 0.04 -0.11 47 1 0.01 -0.02 0.06 0.04 -0.04 0.03 0.08 -0.07 -0.08 48 1 0.02 -0.01 0.05 0.00 0.05 0.00 -0.07 0.22 -0.16 49 1 -0.07 0.17 -0.03 -0.01 0.06 -0.01 0.17 -0.24 0.03 50 1 0.01 0.02 0.00 0.01 0.00 0.00 0.03 -0.01 0.00 51 1 0.00 -0.02 0.03 0.01 -0.02 0.02 0.00 -0.01 0.01 52 1 0.03 0.00 0.04 0.01 -0.01 0.01 -0.03 -0.02 -0.03 53 1 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.04 0.00 0.00 55 56 57 A A A Frequencies -- 930.5573 939.0568 948.1471 Red. masses -- 2.0034 2.1546 2.0440 Frc consts -- 1.0221 1.1194 1.0826 IR Inten -- 14.4603 1.1157 6.4773 Dip. str. -- 61.9927 4.7399 27.2535 Rot. str. -- 2.3009 5.3030 -15.1910 E-M angle -- 84.7488 49.9951 107.1475 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.01 -0.03 2 6 0.04 -0.02 0.01 -0.01 0.02 -0.05 0.01 0.07 0.04 3 6 -0.02 0.01 -0.02 0.02 0.01 0.04 -0.03 -0.08 -0.05 4 6 0.12 0.02 -0.03 0.04 0.01 -0.05 0.02 0.02 -0.04 5 6 -0.02 -0.01 0.01 0.04 -0.04 0.04 -0.02 0.04 -0.01 6 6 0.01 -0.03 0.00 -0.09 0.05 -0.06 0.07 0.00 0.03 7 6 -0.03 0.00 -0.01 0.11 -0.08 -0.03 -0.06 0.08 0.01 8 6 -0.02 -0.01 0.00 -0.02 0.00 0.00 -0.03 -0.08 -0.02 9 6 -0.04 -0.01 -0.03 -0.02 0.00 0.06 -0.02 0.00 0.08 10 6 -0.05 0.04 0.04 -0.01 0.03 -0.02 -0.01 0.03 -0.05 11 6 -0.08 -0.05 -0.06 -0.07 -0.04 0.02 -0.06 -0.04 0.04 12 6 0.12 0.02 0.07 0.05 0.02 -0.01 0.03 0.03 -0.01 13 6 -0.04 0.06 0.03 0.04 0.00 0.01 0.03 0.04 -0.02 14 6 -0.03 -0.03 -0.03 -0.06 -0.05 -0.04 0.00 -0.07 -0.04 15 6 0.03 -0.08 0.01 -0.02 0.06 -0.01 -0.01 0.06 0.05 16 6 0.03 0.08 0.00 0.01 -0.01 -0.01 0.01 -0.05 0.02 17 6 0.02 -0.04 -0.01 0.06 0.08 0.05 -0.02 0.03 -0.06 18 6 -0.03 0.05 0.02 -0.06 -0.09 -0.04 0.02 -0.01 0.05 19 1 -0.22 0.10 0.06 0.06 0.12 0.02 0.08 0.20 -0.02 20 6 -0.01 -0.02 0.00 -0.03 0.01 0.03 -0.03 0.02 0.04 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 0.01 0.01 0.00 0.01 0.01 0.00 0.01 0.01 23 6 0.01 -0.02 -0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.05 0.03 -0.04 0.12 0.01 0.00 -0.04 -0.04 26 1 0.09 -0.08 0.07 -0.08 -0.07 0.01 0.09 0.13 0.00 27 1 0.00 -0.03 -0.03 -0.03 0.10 0.32 0.07 -0.25 -0.24 28 1 0.12 -0.01 -0.09 0.03 0.00 -0.04 -0.04 -0.02 0.00 29 1 0.20 0.00 -0.11 0.06 0.01 -0.08 0.06 0.00 -0.03 30 1 0.03 0.00 -0.01 -0.08 0.06 -0.14 0.03 -0.08 0.21 31 1 0.00 0.00 0.09 -0.06 0.08 -0.11 0.05 -0.08 0.02 32 1 0.03 0.02 -0.04 -0.09 -0.01 0.35 0.05 -0.02 -0.25 33 1 0.10 -0.03 0.02 0.02 0.00 0.04 -0.13 0.02 -0.03 34 1 0.05 0.02 0.01 -0.18 0.15 -0.03 0.03 -0.12 0.01 35 1 -0.05 0.06 -0.01 -0.11 0.09 0.01 0.18 -0.17 0.05 36 1 0.01 0.08 0.03 0.03 0.08 0.07 -0.01 0.07 0.14 37 1 -0.14 -0.03 0.04 0.13 -0.01 -0.03 0.22 -0.08 -0.08 38 1 -0.11 -0.29 -0.16 -0.07 -0.21 0.01 -0.05 -0.14 0.05 39 1 0.05 0.02 -0.08 0.07 0.02 -0.02 0.05 0.01 0.02 40 1 -0.13 -0.08 0.17 -0.06 -0.16 0.15 0.05 -0.21 0.13 41 1 0.03 0.14 0.02 0.06 0.17 0.01 0.05 0.16 0.02 42 1 0.01 0.55 0.05 0.04 -0.31 -0.03 0.08 -0.23 0.04 43 1 -0.07 -0.04 0.11 0.05 0.10 0.10 0.04 0.03 -0.15 44 1 -0.08 -0.01 -0.21 0.09 0.14 0.11 0.00 -0.10 -0.02 45 1 0.05 0.02 0.15 -0.02 -0.12 0.04 0.00 0.05 -0.06 46 1 0.05 0.00 -0.11 -0.04 -0.10 -0.08 -0.04 -0.05 0.14 47 1 0.07 -0.10 0.05 0.07 -0.05 -0.05 0.04 -0.01 -0.09 48 1 0.02 0.04 0.01 -0.06 0.18 -0.11 -0.09 0.19 -0.15 49 1 0.01 0.06 -0.01 0.11 -0.11 0.01 0.14 -0.21 0.02 50 1 -0.09 0.02 0.00 -0.06 0.00 0.00 -0.04 0.01 0.00 51 1 0.03 -0.02 -0.01 0.03 0.00 -0.02 0.01 0.01 -0.02 52 1 0.07 0.03 0.09 0.04 0.02 0.04 0.02 0.01 0.03 53 1 -0.11 0.00 -0.02 -0.06 0.00 -0.01 -0.04 0.00 0.00 58 59 60 A A A Frequencies -- 954.1978 962.6903 968.0381 Red. masses -- 2.2789 1.9782 2.2676 Frc consts -- 1.2225 1.0801 1.2520 IR Inten -- 4.2367 11.6234 0.9948 Dip. str. -- 17.7132 48.1673 4.0995 Rot. str. -- 10.7907 -40.3319 1.9597 E-M angle -- 62.7802 138.0753 76.1476 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.01 -0.05 0.01 0.00 0.01 0.01 0.01 0.03 2 6 -0.02 0.10 0.10 -0.01 0.01 -0.04 -0.06 0.04 -0.10 3 6 -0.01 -0.10 -0.02 0.02 -0.04 -0.01 0.04 -0.07 0.01 4 6 -0.03 -0.02 0.02 0.01 0.06 0.05 -0.01 -0.03 -0.01 5 6 0.02 -0.02 0.07 -0.01 0.01 0.01 -0.03 0.03 0.01 6 6 -0.03 0.02 -0.04 0.01 -0.01 0.00 0.04 -0.02 0.00 7 6 0.07 -0.02 -0.06 -0.01 0.02 -0.01 -0.04 0.05 -0.01 8 6 -0.05 -0.10 -0.01 -0.02 0.00 0.01 0.01 0.00 0.02 9 6 0.02 -0.02 0.01 0.02 -0.11 -0.01 0.00 0.04 -0.03 10 6 0.00 0.00 -0.03 0.01 -0.01 -0.06 0.00 0.00 0.05 11 6 0.03 0.00 0.04 0.02 -0.02 0.01 0.00 0.02 -0.03 12 6 -0.03 -0.04 -0.03 -0.05 0.04 0.03 0.01 -0.04 0.00 13 6 -0.01 0.10 -0.04 0.11 -0.07 0.03 -0.06 0.05 0.00 14 6 0.00 -0.05 0.05 -0.05 0.06 -0.06 0.04 -0.02 0.02 15 6 0.03 -0.06 -0.03 0.01 -0.04 0.02 0.00 -0.04 0.00 16 6 0.05 0.08 -0.06 0.00 0.00 0.02 -0.01 -0.05 0.01 17 6 -0.02 0.00 0.09 0.04 0.07 -0.03 0.06 0.17 -0.01 18 6 -0.02 0.00 -0.01 -0.03 -0.05 0.02 -0.04 -0.15 0.00 19 1 0.08 0.11 -0.05 0.12 0.03 0.03 -0.10 -0.03 0.00 20 6 0.01 0.03 -0.01 -0.06 0.03 -0.06 0.04 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.01 -0.01 -0.04 0.00 0.00 0.02 23 6 0.00 0.01 0.00 -0.01 0.02 0.04 0.01 -0.01 -0.02 24 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 25 1 -0.02 -0.18 -0.10 -0.04 0.08 -0.01 -0.09 0.17 -0.03 26 1 0.18 0.31 -0.04 0.01 -0.06 0.03 -0.17 -0.09 -0.02 27 1 0.02 -0.17 0.01 0.02 -0.05 0.03 0.04 -0.09 0.10 28 1 -0.04 0.02 0.13 -0.24 -0.11 0.11 0.13 0.05 -0.07 29 1 -0.08 0.01 -0.01 0.21 -0.07 0.13 -0.11 0.04 -0.06 30 1 -0.06 0.00 0.04 0.01 -0.03 0.08 0.05 -0.08 0.20 31 1 -0.04 0.04 -0.06 0.01 -0.02 0.02 0.04 -0.08 0.07 32 1 -0.06 -0.04 0.22 0.01 -0.01 -0.06 0.05 -0.02 -0.23 33 1 0.04 -0.04 0.07 0.04 -0.03 0.03 0.06 -0.05 0.06 34 1 -0.19 0.13 -0.02 -0.03 0.03 0.00 -0.04 0.02 0.01 35 1 0.00 0.01 0.06 0.02 -0.01 0.03 0.07 -0.04 0.08 36 1 -0.02 0.01 0.08 -0.15 -0.07 0.12 0.09 0.01 -0.12 37 1 0.11 -0.06 -0.04 0.06 -0.17 -0.07 -0.12 0.12 0.07 38 1 0.03 0.09 0.05 0.05 0.17 0.10 -0.01 -0.05 -0.07 39 1 0.00 0.02 0.11 -0.09 -0.09 0.01 0.03 0.03 -0.03 40 1 -0.07 0.04 -0.01 -0.13 0.02 0.09 0.02 0.05 -0.06 41 1 -0.06 -0.09 0.04 0.00 0.20 -0.03 0.05 -0.12 0.00 42 1 -0.16 0.47 -0.02 0.06 0.37 0.06 -0.02 0.34 0.02 43 1 0.10 0.09 0.11 0.06 0.10 0.01 0.18 0.24 -0.04 44 1 -0.03 -0.13 0.06 0.04 0.03 -0.04 0.16 0.11 0.20 45 1 0.15 0.18 -0.06 0.00 -0.06 0.06 -0.08 -0.14 -0.05 46 1 0.01 -0.06 -0.06 -0.05 -0.14 0.01 -0.15 -0.23 0.14 47 1 -0.12 0.15 -0.06 0.12 -0.16 0.15 -0.09 0.10 -0.02 48 1 -0.02 -0.14 0.01 0.04 0.13 0.07 0.03 -0.19 0.06 49 1 -0.04 -0.07 0.01 -0.07 0.35 -0.08 -0.06 -0.04 0.02 50 1 0.04 0.01 0.00 0.16 0.01 -0.01 -0.08 -0.01 0.01 51 1 -0.02 -0.02 0.03 -0.11 0.04 0.06 0.07 -0.03 -0.03 52 1 -0.01 -0.01 -0.01 -0.11 -0.05 -0.12 0.06 0.03 0.06 53 1 0.03 0.02 0.00 0.18 0.01 0.03 -0.10 0.00 -0.02 61 62 63 A A A Frequencies -- 975.6246 980.5469 993.7885 Red. masses -- 1.4617 1.5573 2.0704 Frc consts -- 0.8198 0.8822 1.2047 IR Inten -- 1.6346 4.5277 4.7693 Dip. str. -- 6.6841 18.4210 19.1456 Rot. str. -- 14.1750 -23.9950 -2.4976 E-M angle -- 66.4571 156.8985 93.8663 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 6 0.00 0.02 -0.01 0.00 0.01 0.00 0.02 0.03 0.01 3 6 -0.01 -0.04 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.02 4 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.01 0.05 0.08 5 6 0.06 -0.01 -0.08 0.00 0.00 0.00 0.02 0.00 0.01 6 6 -0.06 0.03 0.09 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.02 -0.02 0.10 0.00 0.00 0.00 0.01 0.00 -0.01 8 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.05 0.00 9 6 0.00 -0.01 0.00 -0.03 0.05 -0.01 -0.08 0.11 -0.06 10 6 0.00 0.00 0.00 -0.02 0.00 0.02 0.01 -0.09 -0.04 11 6 0.00 0.00 0.00 -0.02 0.01 -0.03 -0.05 0.10 0.03 12 6 0.00 0.00 0.00 0.04 -0.02 0.03 -0.01 -0.02 0.05 13 6 -0.01 0.03 0.00 0.00 0.03 -0.02 0.08 0.02 -0.07 14 6 0.01 -0.01 0.00 0.02 -0.03 0.01 0.02 -0.03 -0.01 15 6 0.01 -0.02 0.01 -0.01 0.01 0.00 -0.03 0.02 0.02 16 6 -0.01 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.02 17 6 0.01 0.04 -0.03 0.00 0.01 0.01 0.00 0.00 0.01 18 6 0.01 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.00 0.01 19 1 -0.01 0.03 0.00 -0.05 0.01 -0.02 0.04 0.03 -0.06 20 6 0.00 0.01 0.00 0.02 -0.03 0.02 0.01 -0.11 -0.02 21 16 0.00 0.00 0.00 -0.01 0.02 0.02 0.00 0.00 -0.01 22 6 0.00 0.00 0.00 -0.01 -0.07 -0.11 0.01 -0.02 0.04 23 6 0.00 0.00 0.00 -0.03 0.06 0.10 0.00 0.02 -0.04 24 16 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 25 1 -0.01 0.02 -0.01 -0.01 0.02 0.00 -0.02 0.01 -0.03 26 1 0.02 0.02 0.01 -0.01 0.00 0.00 0.02 0.04 0.00 27 1 0.01 -0.08 -0.06 0.01 -0.02 0.00 0.02 -0.08 -0.02 28 1 -0.01 0.00 0.02 0.12 0.02 -0.10 0.10 -0.05 -0.28 29 1 0.01 0.00 -0.02 -0.01 0.02 -0.04 -0.07 -0.01 0.38 30 1 -0.11 0.08 -0.25 -0.01 0.00 0.01 -0.03 0.00 0.02 31 1 -0.07 0.13 -0.32 0.00 0.00 -0.02 -0.01 0.01 -0.07 32 1 -0.10 -0.01 0.23 -0.01 -0.01 0.01 -0.03 -0.02 0.07 33 1 -0.26 0.24 -0.28 -0.01 0.01 -0.01 -0.03 0.01 -0.01 34 1 0.45 -0.30 0.01 0.01 -0.01 0.00 -0.01 -0.01 0.00 35 1 -0.19 0.09 -0.27 0.00 0.00 0.00 0.01 -0.02 0.00 36 1 -0.01 0.00 0.01 0.05 0.03 -0.04 0.17 0.00 -0.10 37 1 0.01 -0.01 0.00 -0.11 0.00 0.03 -0.22 -0.11 -0.02 38 1 0.00 0.01 -0.01 -0.03 -0.10 -0.06 0.07 -0.09 0.28 39 1 -0.01 0.00 0.01 0.05 0.05 -0.02 0.21 0.20 -0.07 40 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.05 0.01 41 1 0.01 -0.01 0.00 0.01 -0.03 0.01 -0.02 0.05 0.01 42 1 0.00 0.22 0.03 -0.03 -0.07 -0.01 -0.08 -0.07 0.00 43 1 0.02 0.03 -0.06 0.00 0.00 0.00 -0.01 -0.01 0.02 44 1 0.03 0.04 0.01 0.01 0.02 0.03 0.01 0.02 0.02 45 1 -0.05 -0.03 -0.04 -0.01 -0.01 0.00 0.00 -0.01 0.03 46 1 -0.03 -0.02 0.07 -0.01 0.00 0.01 0.01 0.01 -0.01 47 1 -0.02 0.02 0.00 0.01 -0.01 -0.02 0.18 -0.29 0.21 48 1 0.00 -0.03 0.01 0.00 -0.01 -0.01 0.13 -0.01 0.15 49 1 -0.02 0.00 0.00 0.03 -0.08 0.02 -0.07 0.28 -0.03 50 1 -0.01 0.00 0.00 0.47 0.09 -0.04 -0.08 -0.06 0.03 51 1 0.01 0.00 0.00 -0.31 -0.02 0.31 0.10 -0.06 -0.03 52 1 0.01 0.00 0.01 -0.26 -0.12 -0.31 0.07 0.09 0.03 53 1 -0.01 0.00 0.00 0.49 0.09 0.08 -0.10 0.00 -0.03 64 65 66 A A A Frequencies -- 996.2286 1005.2856 1018.8382 Red. masses -- 2.2443 1.9959 1.6932 Frc consts -- 1.3123 1.1884 1.0355 IR Inten -- 3.1447 5.0847 17.8711 Dip. str. -- 12.5929 20.1784 69.9765 Rot. str. -- -5.7129 -2.5268 -37.1604 E-M angle -- 153.4482 94.6937 131.9520 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 2 6 0.01 0.01 -0.01 -0.03 0.00 0.03 -0.01 0.01 0.00 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.05 0.00 0.02 4 6 0.02 0.02 0.02 -0.07 -0.04 -0.04 0.02 0.03 -0.01 5 6 0.00 0.01 0.00 0.00 -0.03 0.01 0.00 -0.05 0.02 6 6 0.00 -0.01 0.00 0.01 0.04 -0.02 0.02 0.06 -0.03 7 6 -0.01 0.00 0.00 0.04 -0.02 -0.01 0.05 -0.02 -0.02 8 6 -0.01 -0.01 0.00 0.06 0.01 -0.01 0.09 -0.02 0.00 9 6 -0.02 0.02 -0.01 0.01 0.01 0.00 -0.03 0.03 0.01 10 6 -0.01 -0.01 -0.03 0.04 -0.01 0.08 -0.01 0.00 -0.01 11 6 -0.02 0.00 0.01 0.02 0.04 -0.04 -0.02 -0.01 -0.01 12 6 0.00 0.00 0.02 -0.03 -0.08 -0.05 0.02 0.04 0.04 13 6 0.00 -0.01 -0.06 0.03 0.04 0.11 -0.01 -0.08 -0.04 14 6 0.03 0.02 0.03 -0.07 -0.05 -0.08 0.03 0.06 0.01 15 6 -0.01 -0.01 -0.01 0.02 0.02 0.03 0.00 -0.06 0.02 16 6 -0.01 0.00 -0.02 0.01 0.00 0.06 -0.03 -0.02 0.02 17 6 0.01 0.00 0.02 -0.03 0.01 -0.06 -0.06 0.03 -0.03 18 6 -0.01 -0.01 0.00 0.03 0.01 0.01 0.07 -0.01 0.00 19 1 -0.01 -0.08 -0.06 0.06 0.20 0.12 -0.09 -0.15 -0.04 20 6 0.00 -0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.01 0.05 21 16 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 22 6 -0.04 0.19 -0.10 -0.02 0.05 -0.03 0.01 -0.01 0.01 23 6 0.01 -0.20 0.11 0.01 -0.05 0.03 0.00 0.01 -0.01 24 16 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.04 0.00 0.05 -0.12 -0.01 0.11 -0.03 0.04 26 1 -0.01 -0.02 0.01 -0.03 0.11 -0.06 -0.15 0.05 -0.08 27 1 0.01 -0.02 0.03 -0.05 0.04 -0.09 -0.10 0.07 0.00 28 1 0.01 -0.01 -0.01 0.08 0.03 -0.15 -0.01 -0.02 -0.06 29 1 0.02 0.00 0.07 -0.14 0.00 -0.03 0.07 0.00 0.02 30 1 -0.01 -0.01 0.04 0.01 0.06 -0.15 0.01 0.08 -0.23 31 1 0.00 0.00 -0.04 -0.02 0.04 0.09 -0.04 0.06 0.13 32 1 -0.01 -0.02 -0.01 0.01 0.04 0.10 0.01 0.06 0.17 33 1 0.03 -0.01 0.00 -0.15 0.02 0.00 -0.21 0.02 0.01 34 1 0.03 0.00 0.01 -0.15 0.00 -0.03 -0.24 0.00 -0.04 35 1 -0.03 0.03 -0.01 0.13 -0.13 0.06 0.22 -0.21 0.11 36 1 0.01 0.03 0.05 0.11 -0.04 -0.21 -0.02 -0.01 0.01 37 1 -0.01 -0.09 -0.03 -0.10 0.25 0.10 -0.02 -0.04 -0.01 38 1 0.00 -0.04 0.05 0.03 0.02 -0.02 -0.02 -0.04 0.00 39 1 0.04 0.04 0.02 0.00 0.01 -0.08 0.00 -0.01 -0.05 40 1 0.07 0.08 -0.11 -0.18 -0.20 0.27 0.08 0.09 -0.10 41 1 -0.06 -0.09 0.00 0.15 0.24 0.00 -0.07 -0.06 -0.02 42 1 -0.10 0.00 -0.02 0.21 0.08 0.06 -0.07 0.39 0.04 43 1 0.00 0.00 0.03 0.01 0.00 -0.13 0.04 -0.01 -0.24 44 1 0.02 0.04 0.05 -0.03 -0.11 -0.07 0.04 -0.06 0.19 45 1 0.00 -0.01 0.01 -0.01 0.04 -0.07 -0.07 0.02 -0.18 46 1 0.01 0.01 -0.02 -0.03 -0.01 0.10 -0.02 0.11 0.18 47 1 0.02 -0.02 -0.01 0.01 -0.04 0.10 0.07 -0.06 -0.07 48 1 0.00 0.02 -0.02 0.06 -0.08 0.10 -0.08 0.21 -0.14 49 1 0.03 -0.04 0.01 -0.10 0.19 -0.02 0.14 -0.17 0.03 50 1 -0.11 0.19 -0.12 0.00 0.06 -0.04 0.00 -0.02 0.01 51 1 -0.26 0.44 -0.25 -0.08 0.11 -0.05 0.01 -0.01 0.00 52 1 -0.14 -0.53 0.23 -0.06 -0.18 0.06 0.02 0.05 -0.01 53 1 -0.02 -0.20 0.11 0.01 -0.05 0.04 -0.01 0.00 -0.01 67 68 69 A A A Frequencies -- 1021.4422 1026.4197 1052.9519 Red. masses -- 1.8271 2.4177 2.0514 Frc consts -- 1.1232 1.5007 1.3401 IR Inten -- 13.4803 1.3792 40.3974 Dip. str. -- 52.6492 5.3606 153.0566 Rot. str. -- -41.6478 -19.7245 66.3286 E-M angle -- 134.5603 130.7372 64.2007 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 0.03 -0.01 -0.01 0.02 -0.01 0.00 0.03 2 6 -0.06 0.04 -0.05 0.01 -0.04 -0.03 -0.08 0.03 -0.04 3 6 -0.02 -0.08 0.09 -0.01 0.05 0.01 0.04 -0.08 0.06 4 6 0.00 0.01 -0.01 0.04 -0.02 0.05 0.01 0.01 0.00 5 6 0.05 0.07 0.00 -0.03 -0.04 -0.01 -0.07 -0.03 -0.03 6 6 -0.05 -0.06 -0.03 0.02 0.03 -0.01 0.00 0.01 0.06 7 6 0.02 -0.01 0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 8 6 0.08 0.01 0.01 0.03 0.06 0.00 0.08 0.02 0.01 9 6 -0.01 -0.02 0.01 -0.01 -0.11 -0.03 0.00 0.02 0.00 10 6 0.01 0.01 0.01 -0.02 0.04 -0.04 0.00 0.00 -0.01 11 6 0.00 -0.01 -0.02 0.02 -0.05 0.01 -0.01 -0.01 0.01 12 6 -0.01 0.00 0.02 -0.02 -0.03 0.01 0.02 0.00 -0.01 13 6 -0.01 0.04 0.00 -0.04 0.22 -0.05 -0.01 -0.02 0.00 14 6 0.05 -0.02 -0.02 0.08 -0.11 0.07 -0.10 0.00 0.04 15 6 -0.01 0.00 0.05 -0.01 0.03 -0.01 0.06 0.02 -0.06 16 6 -0.02 -0.01 0.01 -0.01 -0.03 -0.01 0.11 0.07 -0.07 17 6 -0.06 -0.04 -0.03 -0.03 0.01 0.00 0.00 -0.02 0.08 18 6 0.08 0.05 -0.05 0.03 -0.01 0.00 0.01 -0.01 -0.05 19 1 -0.06 0.11 0.02 0.00 0.28 -0.05 0.00 -0.04 -0.01 20 6 -0.03 -0.01 -0.01 -0.05 -0.01 -0.07 -0.04 -0.02 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.07 0.04 0.03 0.06 0.04 0.06 0.03 -0.03 -0.01 26 1 -0.25 0.02 -0.09 -0.01 -0.11 0.03 -0.30 0.09 -0.15 27 1 -0.06 -0.01 0.09 -0.08 0.16 0.06 0.04 -0.09 0.09 28 1 -0.02 -0.01 -0.02 -0.04 0.01 0.24 0.02 0.00 -0.04 29 1 0.06 -0.01 -0.03 0.08 0.01 -0.10 -0.02 -0.01 0.08 30 1 -0.11 -0.12 0.35 0.07 0.07 -0.20 0.13 0.04 -0.14 31 1 0.01 -0.04 -0.41 0.00 0.02 0.23 0.02 -0.04 0.36 32 1 -0.10 -0.15 -0.04 0.06 0.08 0.01 0.11 0.11 -0.17 33 1 0.31 -0.10 0.09 -0.14 0.02 0.00 -0.14 0.10 -0.11 34 1 0.02 0.17 0.02 -0.10 -0.03 -0.02 0.19 -0.16 0.02 35 1 -0.22 0.24 -0.02 0.14 -0.13 0.05 -0.03 -0.01 -0.09 36 1 -0.01 0.00 -0.01 -0.05 0.07 0.17 0.04 0.03 0.01 37 1 -0.02 0.01 0.01 0.03 -0.20 -0.05 0.02 -0.01 -0.01 38 1 0.00 0.01 -0.02 0.00 0.08 -0.02 -0.02 -0.06 -0.01 39 1 -0.03 -0.03 -0.03 -0.04 -0.01 0.16 0.03 0.03 0.04 40 1 0.10 -0.07 0.01 0.10 -0.05 -0.05 -0.11 0.02 0.02 41 1 0.03 0.05 0.00 0.03 -0.15 0.06 -0.17 0.00 0.03 42 1 0.00 0.03 0.05 -0.10 -0.12 -0.03 -0.03 -0.15 -0.09 43 1 0.00 -0.05 -0.11 0.00 -0.02 -0.10 0.10 0.11 0.20 44 1 -0.03 -0.09 0.03 0.05 0.03 0.17 -0.07 -0.15 -0.08 45 1 0.07 0.18 -0.24 -0.07 -0.05 -0.05 0.18 0.26 -0.24 46 1 0.04 0.14 0.05 0.00 0.07 0.08 -0.03 -0.05 0.00 47 1 0.08 -0.10 0.05 0.12 -0.19 0.16 0.11 -0.15 0.05 48 1 0.00 0.12 -0.01 0.06 0.08 0.09 0.00 0.17 -0.03 49 1 0.01 0.09 -0.02 -0.09 0.35 -0.09 0.05 0.08 -0.02 50 1 -0.01 0.00 0.00 -0.02 0.02 0.00 0.01 0.00 0.00 51 1 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 0.00 0.01 52 1 0.00 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 53 1 -0.01 0.00 0.00 -0.01 0.02 -0.01 0.01 0.00 0.00 70 71 72 A A A Frequencies -- 1065.6214 1075.4276 1087.5507 Red. masses -- 2.0186 2.1084 2.3416 Frc consts -- 1.3505 1.4367 1.6318 IR Inten -- 6.7277 31.6222 4.6442 Dip. str. -- 25.1868 117.3053 17.0362 Rot. str. -- 11.3399 -11.4872 -12.6111 E-M angle -- 74.3322 102.3392 106.1199 Atom AN X Y Z X Y Z X Y Z 1 8 0.02 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 2 6 0.03 0.02 -0.04 -0.03 -0.05 0.09 -0.04 0.01 -0.01 3 6 -0.02 -0.03 0.05 0.01 0.09 -0.12 0.07 -0.06 0.05 4 6 -0.07 0.00 0.08 -0.07 0.00 0.04 -0.08 0.02 0.01 5 6 -0.01 0.00 -0.02 0.02 0.02 0.03 0.00 -0.02 0.01 6 6 0.00 0.02 -0.01 -0.01 -0.05 0.01 0.04 0.06 0.01 7 6 0.01 -0.01 0.02 -0.02 0.02 -0.04 -0.02 -0.01 -0.02 8 6 -0.07 -0.01 0.01 0.13 0.03 -0.01 0.00 0.01 0.00 9 6 -0.02 0.02 0.01 0.03 0.01 -0.01 0.01 -0.03 0.01 10 6 0.11 0.06 -0.06 0.09 0.05 0.00 0.09 0.04 0.03 11 6 -0.08 -0.08 0.03 -0.04 -0.05 -0.03 -0.04 -0.03 -0.10 12 6 0.10 0.03 -0.08 0.03 0.00 0.01 -0.03 -0.01 0.11 13 6 -0.07 -0.03 0.02 -0.04 0.00 0.00 0.06 0.02 -0.03 14 6 -0.01 0.02 0.01 0.01 0.01 0.01 0.12 0.00 -0.05 15 6 0.02 -0.01 -0.01 0.00 -0.01 0.00 -0.11 -0.02 0.06 16 6 -0.02 0.00 0.03 0.03 -0.01 -0.04 -0.06 0.03 -0.04 17 6 -0.01 -0.01 -0.04 -0.01 0.04 0.05 0.07 -0.05 0.01 18 6 0.03 0.03 -0.02 -0.04 -0.07 0.04 -0.06 0.05 -0.01 19 1 -0.05 -0.08 0.02 -0.15 -0.02 0.01 -0.16 0.08 0.01 20 6 0.04 -0.01 -0.05 -0.05 -0.03 0.00 0.00 0.01 0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 23 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 0.12 0.04 0.01 -0.26 -0.04 -0.07 0.00 -0.04 26 1 -0.01 -0.10 0.05 0.02 0.17 -0.10 -0.14 0.05 -0.07 27 1 -0.01 -0.04 0.16 -0.01 0.14 -0.38 0.14 -0.19 0.08 28 1 -0.06 0.01 0.10 -0.08 0.01 0.08 -0.14 -0.02 0.06 29 1 -0.21 0.01 0.28 -0.11 0.00 0.13 0.05 -0.03 -0.05 30 1 0.03 0.00 -0.03 -0.08 -0.02 0.10 -0.01 0.03 -0.08 31 1 0.00 0.00 0.03 -0.01 0.01 -0.13 -0.01 0.02 0.04 32 1 0.02 0.02 -0.03 -0.05 -0.05 0.08 0.00 0.01 0.07 33 1 -0.04 0.00 0.02 0.16 -0.03 0.00 -0.24 0.08 -0.04 34 1 -0.08 0.02 -0.01 0.12 0.02 0.02 -0.06 -0.11 -0.02 35 1 0.05 -0.05 0.04 -0.14 0.13 -0.06 0.19 -0.19 0.02 36 1 0.29 0.20 0.04 0.17 0.09 -0.04 0.06 -0.03 -0.11 37 1 0.44 0.18 -0.10 0.23 0.17 -0.02 0.07 0.20 0.04 38 1 -0.11 -0.27 -0.05 -0.06 -0.13 -0.08 0.00 -0.03 -0.02 39 1 0.07 -0.01 0.00 -0.03 -0.07 -0.10 -0.11 -0.17 -0.31 40 1 -0.01 0.03 -0.01 0.08 0.00 -0.04 0.21 -0.05 -0.06 41 1 0.01 -0.04 -0.01 -0.03 -0.02 0.00 0.08 0.06 -0.04 42 1 0.08 0.08 0.01 -0.09 0.01 -0.01 -0.26 -0.08 0.04 43 1 -0.04 -0.06 -0.10 0.09 0.11 0.07 -0.06 -0.02 0.25 44 1 0.01 0.01 0.00 0.01 -0.05 0.08 -0.02 0.11 -0.17 45 1 0.01 0.03 -0.05 -0.08 -0.13 0.08 0.14 0.11 0.13 46 1 0.05 0.10 -0.03 -0.10 -0.16 0.11 0.03 -0.09 -0.19 47 1 -0.06 0.04 0.10 0.14 -0.19 0.06 -0.03 0.04 -0.03 48 1 0.10 -0.23 0.16 -0.01 0.24 -0.04 -0.02 0.00 -0.02 49 1 -0.17 0.18 -0.02 0.06 0.10 -0.03 0.00 -0.04 0.01 50 1 0.04 0.03 -0.02 0.01 0.01 0.00 -0.01 -0.02 0.01 51 1 -0.01 -0.03 0.06 0.00 -0.01 0.02 0.00 0.01 -0.01 52 1 -0.01 0.03 -0.04 -0.01 0.00 -0.01 -0.01 -0.02 0.02 53 1 0.07 0.02 0.01 0.02 0.00 0.00 -0.02 0.00 -0.01 73 74 75 A A A Frequencies -- 1102.4737 1123.1809 1133.7266 Red. masses -- 2.1170 2.8197 1.0606 Frc consts -- 1.5161 2.0958 0.8032 IR Inten -- 8.2317 6.7778 3.4380 Dip. str. -- 29.7872 24.0739 12.0978 Rot. str. -- 5.6609 -20.5890 12.8754 E-M angle -- 85.9355 120.1666 75.6927 Atom AN X Y Z X Y Z X Y Z 1 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.06 0.00 -0.02 -0.01 0.02 0.01 0.00 0.00 0.00 3 6 -0.06 0.04 -0.01 0.00 -0.02 -0.01 0.00 0.00 0.00 4 6 -0.06 0.03 0.00 -0.04 -0.01 0.07 0.00 -0.01 0.00 5 6 -0.04 -0.02 0.00 0.00 0.03 -0.03 0.00 0.00 0.00 6 6 -0.02 -0.05 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 7 6 0.01 0.04 -0.01 0.03 -0.04 0.06 0.00 0.00 0.00 8 6 -0.08 -0.02 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 9 6 -0.01 -0.04 0.04 -0.03 0.04 -0.10 -0.01 0.01 0.00 10 6 0.06 0.00 0.03 0.07 0.07 0.00 0.00 0.01 0.00 11 6 -0.04 0.00 -0.08 -0.01 -0.07 -0.09 0.01 -0.02 0.00 12 6 -0.02 -0.02 0.11 -0.06 -0.02 0.15 -0.01 0.00 0.00 13 6 0.08 0.00 -0.02 0.10 0.06 -0.09 0.01 0.00 0.00 14 6 -0.02 -0.01 -0.02 -0.12 -0.05 0.09 0.00 0.00 0.00 15 6 0.01 0.01 0.02 0.10 0.06 -0.09 0.00 0.00 0.00 16 6 0.09 -0.02 -0.08 -0.01 -0.01 0.10 0.00 0.00 0.00 17 6 -0.08 0.03 0.05 0.02 0.01 -0.05 0.00 0.00 0.00 18 6 0.07 -0.05 0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 19 1 -0.03 0.13 0.00 0.01 -0.32 -0.10 -0.01 0.00 0.00 20 6 0.04 0.03 0.00 0.01 -0.01 0.05 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 22 6 0.00 0.00 0.01 0.00 -0.01 0.02 0.02 0.00 -0.04 23 6 0.00 0.00 -0.01 0.01 0.01 -0.02 -0.02 -0.02 -0.02 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 25 1 0.06 0.11 0.06 -0.05 -0.01 -0.04 0.00 0.00 0.00 26 1 0.20 -0.14 0.14 0.03 0.03 0.01 -0.01 0.00 0.00 27 1 -0.14 0.18 0.16 0.01 -0.05 -0.04 0.00 0.00 0.00 28 1 -0.11 -0.04 -0.05 -0.07 0.03 0.19 0.02 0.01 0.01 29 1 0.09 -0.02 -0.07 0.00 0.02 -0.09 -0.02 0.01 -0.02 30 1 0.07 0.02 -0.08 0.01 -0.03 0.07 0.00 0.00 0.00 31 1 0.01 -0.01 0.22 0.02 -0.03 -0.09 0.00 0.00 0.00 32 1 0.06 0.07 -0.06 0.00 -0.02 -0.10 0.00 0.00 0.01 33 1 0.14 -0.01 -0.03 0.02 -0.03 0.05 0.00 0.00 0.00 34 1 0.16 0.01 0.03 -0.11 0.07 -0.01 0.01 0.00 0.00 35 1 -0.17 0.15 -0.07 0.01 0.00 0.05 0.00 0.00 0.00 36 1 0.03 -0.06 -0.12 0.11 0.10 0.01 0.02 0.03 0.02 37 1 -0.01 0.13 0.03 -0.04 -0.03 0.01 0.00 -0.02 0.00 38 1 0.02 -0.04 0.05 0.00 0.03 -0.05 0.00 0.01 -0.02 39 1 -0.05 -0.09 -0.26 -0.12 -0.15 -0.11 -0.01 -0.01 0.03 40 1 0.00 -0.04 0.01 -0.43 0.19 0.05 -0.02 0.00 0.00 41 1 -0.14 0.15 0.02 -0.04 -0.18 0.07 0.01 0.01 0.00 42 1 -0.18 -0.02 0.00 0.37 -0.03 -0.07 0.00 -0.01 0.00 43 1 0.09 0.05 -0.14 -0.04 -0.06 -0.12 0.00 0.01 0.01 44 1 0.01 -0.13 0.25 0.01 0.04 -0.08 0.00 -0.01 0.00 45 1 -0.04 0.05 -0.23 -0.05 -0.10 0.09 0.00 0.01 -0.01 46 1 0.02 0.16 0.15 0.02 0.00 -0.05 0.00 0.00 0.01 47 1 -0.12 0.17 -0.04 0.02 0.00 -0.09 -0.01 0.00 0.01 48 1 0.00 -0.18 0.03 -0.06 0.05 -0.09 0.01 -0.02 0.01 49 1 -0.08 -0.06 0.02 0.09 -0.18 0.04 -0.01 0.01 0.00 50 1 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.43 -0.35 0.09 51 1 0.00 0.01 -0.01 -0.02 0.03 -0.03 -0.26 0.26 -0.11 52 1 -0.01 -0.03 0.02 -0.03 -0.08 0.04 0.20 0.38 -0.10 53 1 -0.02 0.00 -0.01 -0.04 0.01 -0.02 -0.29 -0.49 0.08 76 77 78 A A A Frequencies -- 1146.9094 1162.9522 1168.3361 Red. masses -- 2.3272 1.6679 1.4718 Frc consts -- 1.8036 1.3290 1.1836 IR Inten -- 16.7876 1.5845 2.7381 Dip. str. -- 58.3937 5.4353 9.3496 Rot. str. -- -16.0672 -4.3289 -8.2290 E-M angle -- 101.6043 136.1721 111.2908 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 2 6 0.03 -0.01 -0.01 -0.01 0.03 0.00 0.01 -0.01 0.00 3 6 -0.03 0.02 0.00 0.01 -0.05 -0.03 0.01 0.03 0.04 4 6 0.03 -0.10 0.03 0.00 -0.04 -0.01 0.00 -0.02 -0.03 5 6 0.02 -0.02 0.03 -0.04 -0.01 -0.02 0.00 0.03 -0.01 6 6 0.02 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.03 -0.01 7 6 -0.04 0.04 -0.07 0.05 0.02 0.03 -0.01 -0.07 0.03 8 6 -0.01 -0.01 0.00 -0.04 -0.05 0.01 -0.03 0.01 0.00 9 6 -0.08 0.12 -0.04 0.12 0.08 -0.06 0.03 0.01 0.07 10 6 -0.04 0.11 -0.03 -0.03 0.02 0.03 -0.02 0.01 0.01 11 6 0.08 -0.11 -0.02 0.04 0.00 -0.01 0.03 -0.02 -0.02 12 6 -0.09 0.06 0.03 -0.04 -0.01 -0.01 -0.03 0.01 0.04 13 6 0.06 -0.04 0.04 -0.01 0.00 0.02 0.00 -0.04 -0.01 14 6 0.03 0.01 -0.07 0.02 0.01 -0.02 -0.03 0.01 0.01 15 6 -0.05 0.00 0.05 -0.03 -0.01 0.02 0.04 -0.01 0.00 16 6 0.00 0.00 -0.03 -0.01 -0.02 -0.01 0.05 0.01 -0.04 17 6 0.00 0.00 0.02 0.00 0.01 -0.01 -0.04 0.01 0.03 18 6 0.02 -0.03 0.01 0.00 0.01 0.03 -0.02 0.01 -0.03 19 1 0.07 -0.12 0.03 -0.10 -0.03 0.03 0.07 0.20 0.01 20 6 0.05 -0.03 -0.01 -0.07 -0.04 0.02 -0.01 -0.01 -0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 -0.01 0.03 0.01 -0.01 0.02 0.02 -0.03 0.04 23 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.03 -0.04 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.03 0.05 -0.22 0.04 -0.12 -0.03 0.00 0.00 26 1 -0.15 -0.01 -0.05 0.34 -0.04 0.16 -0.14 0.02 -0.06 27 1 -0.02 0.00 0.02 -0.09 0.12 0.36 0.19 -0.29 -0.25 28 1 0.25 0.10 0.08 0.05 0.04 0.08 0.10 0.02 -0.13 29 1 -0.18 0.07 -0.13 -0.20 0.01 0.15 -0.09 0.01 0.03 30 1 -0.05 0.02 -0.05 0.09 0.00 -0.03 -0.01 -0.04 0.11 31 1 -0.03 0.05 -0.01 0.02 -0.03 0.16 0.03 -0.05 -0.08 32 1 -0.03 0.00 0.16 0.07 0.06 -0.11 -0.02 -0.05 -0.09 33 1 0.03 0.00 -0.02 0.03 0.01 -0.02 -0.09 0.02 0.00 34 1 0.08 -0.04 0.01 0.04 0.03 0.01 -0.08 -0.02 -0.02 35 1 0.00 0.00 -0.02 -0.08 0.07 -0.03 0.06 -0.06 0.01 36 1 0.11 0.27 0.20 -0.03 0.01 0.02 0.06 0.07 0.00 37 1 -0.03 -0.21 -0.03 0.14 0.11 0.02 0.03 0.02 0.01 38 1 -0.04 0.16 -0.26 -0.03 0.02 -0.16 -0.04 -0.03 -0.18 39 1 -0.12 -0.09 0.30 -0.05 -0.03 0.03 -0.02 0.01 0.10 40 1 0.00 -0.06 0.05 0.10 -0.04 -0.02 0.12 -0.07 -0.03 41 1 0.13 0.11 -0.05 0.04 0.01 -0.02 -0.19 0.08 0.02 42 1 -0.03 -0.04 0.05 -0.07 0.04 0.02 -0.10 0.07 -0.02 43 1 0.06 0.10 0.14 -0.07 -0.10 -0.14 -0.04 -0.10 -0.18 44 1 -0.06 -0.13 -0.11 0.03 0.06 0.06 0.09 0.12 0.30 45 1 0.07 0.14 -0.17 0.03 0.05 0.02 -0.14 -0.25 0.17 46 1 -0.06 -0.04 0.13 0.09 0.13 -0.07 0.07 0.13 -0.14 47 1 -0.03 0.02 0.04 0.20 -0.26 0.03 0.01 -0.04 0.07 48 1 0.06 -0.15 0.07 -0.03 0.30 -0.07 0.04 0.00 0.05 49 1 -0.07 0.02 0.01 0.19 0.02 -0.03 -0.04 0.12 -0.03 50 1 -0.12 0.04 0.00 -0.01 -0.03 0.02 -0.02 -0.07 0.04 51 1 -0.03 0.05 -0.03 -0.07 0.07 -0.03 -0.20 0.19 -0.07 52 1 -0.06 -0.12 0.04 -0.05 -0.09 0.02 -0.10 -0.19 0.05 53 1 0.04 0.13 -0.04 -0.02 0.02 -0.02 -0.05 0.04 -0.04 79 80 81 A A A Frequencies -- 1176.6854 1186.6118 1197.2869 Red. masses -- 1.4609 1.9985 2.0052 Frc consts -- 1.1918 1.6580 1.6936 IR Inten -- 0.7532 43.9317 13.4985 Dip. str. -- 2.5535 147.6988 44.9776 Rot. str. -- 2.6725 2.0952 -19.4725 E-M angle -- 75.7325 89.3305 108.5433 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.02 2 6 -0.01 0.00 0.00 -0.07 0.02 0.03 0.01 0.01 -0.01 3 6 0.00 -0.01 -0.02 0.04 -0.05 -0.07 -0.02 0.00 -0.01 4 6 0.00 0.03 0.00 -0.02 0.01 0.01 -0.01 0.00 -0.06 5 6 0.00 -0.01 0.00 -0.07 0.03 -0.03 0.03 -0.02 0.00 6 6 0.00 -0.01 0.00 -0.04 0.01 0.00 0.02 -0.01 -0.02 7 6 0.00 0.03 -0.01 0.12 -0.04 0.07 -0.04 0.04 0.01 8 6 0.03 0.00 0.00 0.12 0.01 -0.01 -0.04 -0.02 0.00 9 6 -0.02 -0.03 0.02 -0.09 -0.02 0.08 0.07 0.00 0.15 10 6 0.01 -0.03 -0.01 0.01 0.02 -0.03 -0.02 0.00 0.02 11 6 -0.02 0.02 0.02 0.00 -0.05 0.00 0.03 0.00 -0.04 12 6 0.04 0.00 -0.01 -0.01 0.04 0.02 -0.05 0.01 0.10 13 6 -0.02 0.00 -0.01 0.01 -0.03 -0.01 -0.03 -0.04 -0.08 14 6 0.01 0.01 0.01 0.02 0.01 -0.01 -0.01 0.02 0.07 15 6 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.03 0.00 -0.07 16 6 -0.03 0.00 0.03 -0.02 -0.01 0.00 -0.06 0.00 0.07 17 6 0.02 -0.01 -0.02 0.03 0.00 -0.01 0.04 -0.01 -0.03 18 6 0.01 0.00 0.01 -0.04 0.02 0.03 0.02 -0.01 0.00 19 1 0.04 -0.01 -0.02 0.13 0.10 -0.02 0.24 0.24 -0.09 20 6 0.01 0.01 0.00 0.04 0.01 -0.02 -0.03 -0.01 -0.05 21 16 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.03 -0.08 0.08 0.00 0.01 -0.01 0.00 0.02 -0.02 23 6 0.01 0.08 -0.09 0.00 -0.01 0.01 0.00 -0.02 0.02 24 16 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.05 -0.02 0.02 -0.02 -0.14 -0.05 0.05 0.01 0.03 26 1 0.06 0.00 0.02 0.18 0.10 0.03 0.12 -0.04 0.07 27 1 -0.10 0.15 0.07 -0.16 0.30 0.12 -0.09 0.11 0.07 28 1 -0.04 -0.03 -0.04 0.10 -0.01 -0.23 0.11 0.00 -0.26 29 1 0.06 -0.01 0.02 0.06 0.01 -0.12 -0.09 -0.01 0.10 30 1 0.00 0.02 -0.04 0.14 -0.03 0.07 -0.05 0.03 -0.09 31 1 -0.01 0.02 0.01 0.06 -0.11 0.19 -0.03 0.07 -0.09 32 1 0.00 0.01 0.04 0.09 0.06 -0.28 -0.02 0.00 0.12 33 1 0.04 -0.01 0.01 -0.02 0.04 -0.04 0.06 -0.05 0.06 34 1 0.02 0.01 0.00 0.02 0.03 0.00 -0.04 0.04 0.00 35 1 -0.02 0.02 0.00 -0.10 0.08 -0.04 0.04 -0.02 0.06 36 1 0.00 -0.04 -0.03 0.22 0.17 0.01 0.08 0.05 -0.05 37 1 0.01 0.02 -0.01 -0.20 -0.18 -0.01 0.07 0.09 0.01 38 1 -0.02 -0.07 0.01 -0.02 0.01 -0.05 -0.08 -0.10 -0.28 39 1 0.05 0.04 -0.02 0.03 0.05 0.20 -0.01 0.03 0.07 40 1 -0.02 0.04 0.00 0.10 -0.04 -0.03 0.13 0.01 -0.06 41 1 0.04 -0.07 0.00 -0.02 0.03 -0.01 -0.18 -0.12 0.04 42 1 0.06 -0.03 -0.01 -0.10 0.03 0.00 0.09 -0.03 -0.07 43 1 0.03 0.06 0.11 -0.09 -0.12 -0.09 0.07 0.13 0.21 44 1 -0.04 -0.05 -0.17 0.06 0.13 0.07 -0.08 -0.10 -0.29 45 1 0.06 0.11 -0.07 0.02 0.00 0.12 0.06 0.11 -0.11 46 1 -0.05 -0.10 0.08 0.03 -0.02 -0.08 -0.10 -0.15 0.14 47 1 -0.04 0.05 -0.01 -0.12 0.14 0.02 0.03 -0.08 0.11 48 1 0.00 -0.05 0.00 0.03 -0.17 0.05 0.06 0.06 0.08 49 1 -0.04 0.00 0.00 -0.15 0.04 0.01 -0.05 0.20 -0.05 50 1 0.00 -0.18 0.10 -0.03 0.04 -0.02 -0.02 0.04 -0.03 51 1 -0.45 0.41 -0.16 0.04 -0.03 0.01 0.11 -0.09 0.05 52 1 -0.27 -0.48 0.10 0.04 0.08 -0.02 0.08 0.14 -0.02 53 1 -0.10 0.08 -0.09 0.03 0.01 0.00 0.01 -0.03 0.02 82 83 84 A A A Frequencies -- 1209.6048 1225.6953 1228.3542 Red. masses -- 1.7868 1.7946 1.5260 Frc consts -- 1.5403 1.5885 1.3566 IR Inten -- 2.9804 1.3293 10.5785 Dip. str. -- 9.8296 4.3267 34.3565 Rot. str. -- 11.4618 -1.2104 16.3631 E-M angle -- 64.0545 94.4411 68.4275 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 2 6 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 3 6 0.03 -0.06 -0.01 -0.04 -0.03 0.04 -0.01 0.01 0.04 4 6 -0.01 0.02 0.00 0.01 -0.02 0.00 -0.06 0.07 0.01 5 6 0.03 -0.09 0.02 -0.02 -0.05 -0.06 0.01 0.00 0.00 6 6 0.01 -0.07 -0.01 -0.02 -0.03 -0.07 0.01 0.01 0.00 7 6 -0.05 0.19 -0.04 0.07 0.08 0.18 -0.02 -0.01 0.00 8 6 0.03 0.02 0.00 0.00 -0.02 0.00 -0.03 0.00 0.01 9 6 0.00 -0.03 0.02 -0.01 0.02 -0.01 0.07 -0.10 -0.08 10 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.01 11 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.00 12 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.02 13 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.03 0.03 14 6 -0.02 0.00 0.01 0.02 0.00 -0.02 0.01 0.00 -0.01 15 6 0.03 0.01 0.01 -0.03 -0.01 0.01 -0.01 0.00 0.01 16 6 0.01 -0.05 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 17 6 0.00 0.00 -0.01 0.00 -0.04 -0.03 -0.02 -0.01 0.00 18 6 -0.06 0.03 0.03 0.00 0.00 -0.03 0.02 0.00 -0.01 19 1 0.06 0.01 -0.02 -0.08 -0.01 0.03 -0.02 -0.01 0.02 20 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.03 0.05 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.06 -0.05 -0.04 0.14 -0.01 0.06 -0.05 0.04 -0.02 26 1 -0.13 0.06 -0.08 0.05 -0.03 0.04 0.13 -0.08 0.08 27 1 0.13 -0.24 0.10 0.04 -0.14 -0.55 0.01 -0.02 -0.08 28 1 0.01 -0.01 -0.10 0.01 0.01 0.06 -0.03 -0.05 -0.30 29 1 0.02 0.00 0.00 -0.02 0.01 -0.02 0.01 -0.03 0.19 30 1 -0.07 0.10 -0.30 0.07 0.08 -0.29 -0.02 0.00 -0.01 31 1 -0.10 0.17 0.06 -0.03 0.06 0.09 -0.01 0.01 -0.04 32 1 0.00 0.08 0.33 0.08 0.12 -0.01 -0.01 -0.01 0.02 33 1 0.22 -0.07 0.03 0.19 -0.13 0.13 -0.02 -0.01 0.02 34 1 0.08 0.09 0.03 -0.15 0.24 -0.01 -0.03 -0.01 -0.01 35 1 -0.06 0.09 0.04 -0.05 0.11 0.15 0.03 -0.03 0.02 36 1 0.11 0.06 -0.02 -0.07 -0.03 0.02 0.47 0.25 -0.09 37 1 -0.08 -0.05 0.01 0.04 0.01 -0.01 -0.34 -0.15 0.05 38 1 -0.01 -0.02 -0.03 0.02 0.03 0.04 -0.03 -0.03 -0.09 39 1 0.03 0.04 0.08 -0.02 -0.03 -0.05 0.11 0.17 0.37 40 1 -0.05 0.04 -0.01 0.04 -0.02 -0.02 0.00 -0.01 0.02 41 1 0.01 -0.03 0.01 0.00 0.05 -0.01 0.03 0.02 -0.01 42 1 0.13 -0.02 0.02 -0.15 -0.06 -0.01 -0.02 -0.02 0.01 43 1 -0.16 -0.25 -0.31 0.11 0.19 0.28 0.08 0.12 0.14 44 1 0.11 0.22 0.24 0.06 0.12 0.09 -0.02 -0.05 -0.02 45 1 0.07 0.08 0.10 -0.03 -0.06 0.02 -0.05 -0.06 -0.01 46 1 0.11 0.11 -0.20 -0.09 -0.16 0.06 -0.01 -0.01 0.03 47 1 -0.02 0.03 -0.01 0.01 -0.01 0.00 0.02 0.03 -0.13 48 1 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.10 0.10 -0.13 49 1 -0.02 0.01 0.00 0.01 -0.01 0.00 0.10 -0.16 0.04 50 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 52 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 53 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 85 86 87 A A A Frequencies -- 1247.2852 1257.6661 1266.9562 Red. masses -- 1.2925 1.2432 1.5293 Frc consts -- 1.1848 1.1585 1.4464 IR Inten -- 1.0373 1.7381 14.7886 Dip. str. -- 3.3179 5.5135 46.5665 Rot. str. -- -2.6051 -4.4455 3.4089 E-M angle -- 114.5801 109.9647 87.8080 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 2 6 0.03 0.00 0.00 0.01 0.00 -0.01 -0.03 0.01 -0.02 3 6 -0.02 0.02 0.00 -0.02 0.02 0.02 0.00 -0.02 0.06 4 6 0.03 0.02 -0.01 -0.03 -0.01 0.00 -0.04 -0.01 0.00 5 6 -0.03 0.01 0.01 0.02 0.01 0.00 -0.01 -0.01 0.02 6 6 -0.02 0.00 0.02 0.01 0.01 0.00 0.00 0.00 0.03 7 6 0.05 -0.02 -0.04 -0.04 -0.02 -0.01 0.01 0.01 -0.08 8 6 -0.04 0.00 0.00 -0.03 -0.02 0.00 0.00 -0.01 0.00 9 6 0.00 -0.05 -0.02 0.04 0.04 0.01 0.06 0.04 0.10 10 6 -0.02 -0.02 0.01 0.02 0.02 0.00 0.01 0.02 -0.01 11 6 0.02 0.03 0.00 -0.01 -0.03 0.00 -0.02 -0.02 0.01 12 6 -0.03 -0.01 0.04 0.02 0.00 -0.04 0.03 0.00 0.01 13 6 -0.01 0.02 -0.02 0.02 -0.01 0.01 -0.04 0.00 -0.04 14 6 0.00 0.00 -0.02 -0.02 0.00 0.02 -0.01 0.02 -0.01 15 6 -0.02 0.00 0.04 0.04 0.00 -0.02 -0.02 0.00 0.04 16 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.02 0.02 -0.03 17 6 0.01 -0.04 -0.01 0.04 -0.03 0.00 -0.05 -0.04 -0.04 18 6 -0.03 0.02 0.00 -0.03 0.02 -0.01 0.02 0.02 -0.01 19 1 0.23 -0.07 -0.06 -0.25 0.05 0.05 0.08 -0.23 -0.08 20 6 0.00 0.01 0.01 -0.01 -0.01 0.00 -0.02 -0.02 -0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.20 0.00 0.10 0.05 0.04 0.04 -0.07 0.03 -0.03 26 1 -0.15 0.01 -0.06 0.11 -0.05 0.06 0.23 -0.07 0.12 27 1 -0.04 0.06 -0.18 -0.08 0.13 -0.06 0.01 -0.02 -0.11 28 1 0.01 -0.02 -0.06 0.00 0.02 0.01 0.03 0.01 -0.06 29 1 -0.10 0.00 0.27 0.07 0.00 -0.20 0.10 0.01 -0.30 30 1 0.06 -0.03 0.08 -0.04 -0.01 0.03 0.01 -0.01 0.03 31 1 0.03 -0.06 0.07 0.00 0.01 -0.07 0.00 -0.01 0.05 32 1 0.02 0.01 -0.07 -0.03 -0.04 0.02 0.00 0.01 0.03 33 1 -0.02 0.05 -0.06 -0.03 0.00 0.01 -0.02 0.05 -0.05 34 1 0.06 -0.03 0.01 -0.02 -0.03 -0.01 0.07 -0.06 0.01 35 1 -0.05 0.02 -0.06 0.04 -0.04 0.01 -0.02 -0.01 -0.07 36 1 -0.03 -0.02 -0.01 0.06 0.05 0.00 0.05 0.04 0.00 37 1 0.18 0.13 -0.01 -0.19 -0.11 0.02 -0.15 -0.11 0.01 38 1 -0.09 -0.12 -0.26 0.09 0.13 0.25 0.05 0.11 0.18 39 1 0.01 0.04 0.02 -0.01 -0.03 0.00 -0.02 -0.06 -0.10 40 1 -0.17 0.10 0.02 0.12 -0.06 -0.04 -0.17 0.10 0.03 41 1 0.29 -0.10 -0.03 -0.20 0.08 0.03 0.38 -0.21 -0.05 42 1 0.12 0.01 0.06 -0.02 0.02 -0.02 0.22 -0.01 0.07 43 1 -0.08 -0.11 -0.05 -0.12 -0.20 -0.14 0.12 0.20 0.23 44 1 0.13 0.26 0.25 0.12 0.27 0.19 0.06 0.09 0.22 45 1 0.15 0.21 -0.05 0.21 0.31 -0.12 -0.11 -0.18 0.11 46 1 -0.17 -0.30 0.12 -0.23 -0.39 0.17 0.02 0.04 0.00 47 1 0.00 0.02 -0.03 0.03 -0.05 0.02 0.03 -0.08 0.09 48 1 -0.03 0.00 -0.03 0.02 0.04 0.02 0.05 0.06 0.07 49 1 0.02 -0.05 0.01 0.02 0.03 -0.01 -0.01 0.13 -0.04 50 1 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 -0.03 0.01 51 1 0.03 -0.03 0.02 -0.02 0.02 -0.02 0.04 -0.04 0.00 52 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.06 0.01 53 1 -0.01 -0.02 0.01 0.01 0.02 -0.01 -0.03 -0.03 0.00 88 89 90 A A A Frequencies -- 1278.0589 1283.3083 1288.5162 Red. masses -- 1.6548 1.3301 1.6973 Frc consts -- 1.5926 1.2906 1.6603 IR Inten -- 17.2981 7.3441 2.6564 Dip. str. -- 53.9951 22.8304 8.2244 Rot. str. -- 8.5985 -40.2465 -5.7843 E-M angle -- 84.0207 120.1872 106.5542 Atom AN X Y Z X Y Z X Y Z 1 8 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 2 6 -0.07 0.02 -0.03 -0.01 0.00 0.00 -0.02 -0.01 0.00 3 6 0.03 -0.04 0.07 0.01 0.00 0.01 0.00 0.05 0.03 4 6 0.04 0.00 0.02 0.01 0.00 0.00 -0.01 0.01 0.00 5 6 0.03 -0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.03 6 6 0.03 0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.04 7 6 -0.09 0.00 -0.05 -0.03 -0.01 0.02 -0.09 -0.04 0.12 8 6 0.09 -0.01 0.00 0.02 0.00 0.00 0.04 0.01 0.00 9 6 -0.08 0.00 -0.05 -0.02 -0.01 -0.01 0.00 0.01 0.03 10 6 -0.01 -0.01 -0.01 -0.01 0.01 -0.01 0.01 -0.01 -0.01 11 6 0.01 0.03 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 12 6 -0.02 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 0.03 13 6 0.02 0.00 0.02 0.00 -0.01 0.01 -0.04 0.01 -0.02 14 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 15 6 0.04 0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 16 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.06 0.01 -0.06 17 6 -0.03 -0.04 -0.02 0.01 0.01 0.01 0.03 0.04 0.07 18 6 0.01 0.04 -0.02 0.00 -0.01 -0.01 -0.03 -0.06 -0.01 19 1 0.08 0.07 0.02 0.05 0.00 0.00 0.28 -0.19 -0.07 20 6 0.02 0.01 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.00 -0.09 0.05 -0.02 0.02 -0.01 0.00 23 6 -0.01 -0.01 0.01 0.07 0.08 -0.02 -0.01 -0.02 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.13 -0.01 -0.09 -0.04 0.00 -0.02 -0.21 0.04 -0.09 26 1 0.49 -0.15 0.26 0.10 -0.03 0.05 0.26 -0.06 0.12 27 1 -0.12 0.24 -0.05 -0.02 0.04 0.00 0.03 -0.01 -0.08 28 1 -0.01 -0.01 0.09 0.03 0.00 -0.05 -0.03 -0.01 0.02 29 1 -0.06 0.01 0.13 -0.04 0.00 0.06 0.06 0.00 -0.09 30 1 -0.10 0.01 -0.01 -0.03 0.01 -0.02 -0.07 0.02 -0.07 31 1 -0.03 0.06 -0.07 -0.01 0.02 -0.04 -0.02 0.04 -0.14 32 1 -0.05 -0.04 0.11 -0.01 -0.02 0.01 -0.02 -0.05 -0.01 33 1 -0.04 0.00 0.01 -0.01 -0.02 0.03 -0.04 -0.07 0.11 34 1 0.00 -0.07 -0.01 -0.04 0.00 -0.01 -0.16 0.04 -0.03 35 1 0.07 -0.06 0.00 0.03 -0.02 0.03 0.09 -0.03 0.11 36 1 -0.13 -0.09 0.02 0.03 0.04 0.02 0.01 -0.02 -0.02 37 1 0.22 0.11 -0.03 0.01 -0.01 -0.01 0.00 -0.01 -0.01 38 1 -0.07 -0.12 -0.19 -0.01 0.00 -0.03 -0.04 -0.05 -0.08 39 1 0.00 0.03 0.01 -0.03 -0.04 -0.02 0.02 0.02 -0.02 40 1 0.07 -0.06 -0.02 0.01 -0.01 0.00 -0.16 0.05 0.06 41 1 -0.18 0.13 0.03 -0.03 0.04 0.00 0.34 -0.13 -0.06 42 1 0.02 -0.01 0.00 -0.05 0.00 0.00 -0.04 0.02 0.05 43 1 0.07 0.10 0.13 -0.02 -0.04 -0.05 -0.12 -0.21 -0.27 44 1 0.09 0.17 0.24 -0.01 -0.01 -0.01 -0.06 -0.13 -0.14 45 1 -0.08 -0.14 0.12 0.02 0.03 -0.03 0.17 0.26 -0.21 46 1 -0.04 -0.08 0.03 -0.01 -0.01 0.00 0.01 0.06 -0.04 47 1 -0.03 0.05 -0.03 -0.02 0.03 -0.01 0.00 -0.01 0.03 48 1 -0.03 -0.08 -0.03 -0.01 -0.01 -0.01 0.01 0.01 0.02 49 1 -0.03 -0.07 0.02 -0.01 -0.02 0.01 -0.02 0.03 -0.01 50 1 -0.07 0.05 -0.02 0.32 -0.25 0.10 -0.08 0.05 -0.02 51 1 -0.06 0.06 -0.01 0.35 -0.37 0.13 -0.07 0.08 -0.02 52 1 0.04 0.09 -0.02 -0.22 -0.48 0.10 0.05 0.10 -0.02 53 1 0.03 0.04 -0.01 -0.24 -0.33 0.07 0.05 0.06 -0.01 91 92 93 A A A Frequencies -- 1301.9790 1310.7314 1318.2872 Red. masses -- 1.2750 1.3928 1.2093 Frc consts -- 1.2735 1.4098 1.2382 IR Inten -- 7.7405 3.6444 3.2032 Dip. str. -- 23.7176 11.0924 9.6934 Rot. str. -- -32.5595 14.3375 -7.5454 E-M angle -- 121.4472 41.3276 103.2039 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 -0.04 0.04 -0.04 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 0.04 -0.04 0.04 -0.01 0.00 0.01 4 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.02 0.01 5 6 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 7 6 0.02 0.00 0.00 0.01 0.03 -0.05 0.02 0.00 -0.01 8 6 0.00 0.01 0.00 -0.03 -0.03 0.01 -0.01 -0.01 0.00 9 6 0.00 0.02 -0.07 0.02 0.02 -0.03 0.00 0.05 0.02 10 6 0.04 0.01 0.00 0.01 0.01 0.00 0.04 -0.08 0.00 11 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.01 0.02 -0.01 12 6 0.03 -0.01 0.03 0.01 0.00 0.01 -0.05 0.02 0.00 13 6 -0.05 0.01 0.03 -0.02 0.01 0.01 0.02 0.01 0.01 14 6 -0.06 0.04 0.00 -0.01 0.01 -0.01 0.01 -0.01 -0.01 15 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 16 6 -0.02 0.01 -0.01 0.00 -0.02 0.02 -0.01 0.00 0.01 17 6 0.00 -0.02 -0.03 0.02 0.05 0.08 0.00 0.00 0.00 18 6 0.00 -0.01 0.02 0.00 0.04 -0.06 0.00 0.00 0.00 19 1 0.58 0.13 -0.05 0.24 -0.01 -0.03 -0.12 -0.16 0.01 20 6 0.00 0.00 0.02 -0.01 0.00 0.01 0.00 -0.02 -0.01 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 -0.01 23 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.16 0.05 -0.07 0.51 -0.09 0.22 0.00 0.03 0.02 26 1 -0.08 0.03 -0.05 0.10 -0.06 0.08 -0.01 0.02 -0.02 27 1 0.03 -0.08 0.04 -0.07 0.18 -0.26 0.02 -0.04 -0.04 28 1 -0.12 0.01 0.21 -0.05 0.00 0.08 -0.22 0.00 0.32 29 1 0.02 0.00 -0.08 -0.01 0.00 -0.03 0.27 -0.02 -0.36 30 1 0.02 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 0.01 31 1 0.00 -0.01 0.00 0.00 0.01 0.06 0.00 -0.01 0.02 32 1 0.01 0.01 -0.02 0.01 0.02 0.04 0.01 0.01 -0.01 33 1 0.01 0.00 -0.01 0.02 0.02 -0.03 0.01 0.01 -0.02 34 1 0.01 0.01 0.00 0.06 -0.01 0.01 0.02 0.00 0.00 35 1 -0.01 0.01 0.00 -0.02 0.00 -0.03 -0.01 0.00 -0.01 36 1 0.00 -0.02 -0.02 0.02 0.01 -0.01 0.02 -0.12 -0.11 37 1 -0.17 -0.10 0.02 -0.10 -0.05 0.01 0.05 0.06 0.00 38 1 -0.01 -0.04 0.02 0.01 0.00 0.03 -0.13 -0.22 -0.30 39 1 -0.02 -0.04 -0.10 -0.02 -0.03 -0.05 0.19 0.31 0.38 40 1 0.50 -0.33 -0.02 0.14 -0.11 0.02 0.02 -0.02 0.00 41 1 0.03 -0.07 -0.02 0.03 -0.04 -0.02 -0.06 0.05 0.00 42 1 0.12 0.04 0.00 -0.09 0.02 -0.02 -0.01 0.00 0.00 43 1 0.05 0.08 0.11 -0.12 -0.21 -0.28 0.01 0.00 -0.01 44 1 0.04 0.08 0.08 -0.13 -0.21 -0.24 0.00 0.01 -0.01 45 1 0.05 0.09 -0.06 -0.13 -0.24 0.17 0.01 0.01 -0.01 46 1 0.02 0.03 0.01 -0.05 -0.10 -0.02 0.00 -0.01 0.00 47 1 0.02 0.00 -0.04 0.03 -0.03 -0.01 0.00 -0.03 0.05 48 1 -0.02 -0.01 -0.03 -0.01 0.01 0.00 0.04 0.01 0.05 49 1 0.03 -0.03 0.01 0.03 -0.02 0.00 0.00 0.04 -0.01 50 1 -0.03 0.04 -0.02 -0.02 0.03 -0.01 -0.09 0.09 -0.04 51 1 -0.02 -0.01 0.02 -0.01 0.00 0.01 0.01 -0.05 0.07 52 1 -0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.04 -0.05 -0.02 53 1 -0.04 -0.08 0.02 -0.01 -0.03 0.01 -0.09 -0.20 0.06 94 95 96 A A A Frequencies -- 1323.9431 1333.5989 1340.0420 Red. masses -- 1.2025 1.3257 1.3408 Frc consts -- 1.2418 1.3892 1.4186 IR Inten -- 33.4156 6.6124 0.3489 Dip. str. -- 100.6901 19.7805 1.0387 Rot. str. -- -15.8032 0.2471 -4.6547 E-M angle -- 123.9721 88.7009 121.9638 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.02 -0.01 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.06 0.00 0.00 -0.03 0.00 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.04 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 7 6 0.01 0.00 0.00 -0.03 -0.01 0.01 0.01 0.01 0.01 8 6 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 0.01 -0.01 9 6 0.00 0.02 0.00 0.00 -0.01 0.01 -0.01 -0.04 0.03 10 6 0.01 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 11 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 12 6 -0.01 0.00 0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.00 13 6 -0.01 0.00 0.00 0.04 0.04 0.00 0.05 0.07 0.00 14 6 0.00 0.00 0.00 -0.05 0.02 0.01 -0.07 0.03 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 16 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.00 -0.01 17 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.01 0.01 0.03 18 6 0.00 0.00 0.00 -0.06 -0.08 0.05 0.04 0.05 -0.04 19 1 0.08 0.00 -0.01 -0.20 -0.20 0.01 -0.18 -0.41 0.00 20 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.05 0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.08 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 24 16 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.01 0.01 0.36 -0.06 0.17 -0.15 0.01 -0.07 26 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 -0.01 27 1 0.00 0.00 -0.02 -0.07 0.25 -0.20 0.06 -0.17 0.17 28 1 -0.08 0.00 0.13 0.07 0.00 -0.13 0.16 -0.02 -0.28 29 1 0.07 -0.01 -0.09 0.01 0.00 0.00 0.06 0.01 -0.06 30 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 -0.02 31 1 0.00 0.00 0.01 0.00 0.00 -0.05 -0.01 0.01 0.01 32 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 33 1 0.00 0.00 0.00 -0.03 -0.01 0.02 0.02 0.00 0.00 34 1 0.01 0.00 0.00 -0.03 -0.02 -0.01 0.00 0.02 0.00 35 1 0.00 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 36 1 0.01 -0.04 -0.04 -0.01 0.01 0.01 -0.03 0.00 0.03 37 1 0.01 0.02 0.01 0.11 0.07 -0.01 0.24 0.12 -0.04 38 1 -0.03 -0.06 -0.06 0.02 0.05 0.03 0.01 0.06 0.00 39 1 0.06 0.10 0.12 0.02 0.03 0.04 0.02 0.03 0.02 40 1 0.04 -0.03 0.00 0.29 -0.18 -0.01 0.42 -0.31 0.01 41 1 -0.02 0.01 0.00 0.04 -0.08 0.00 0.16 -0.14 -0.03 42 1 0.01 0.01 0.00 0.24 0.04 0.03 0.03 0.02 -0.01 43 1 0.01 0.00 0.00 0.04 0.10 0.10 -0.05 -0.08 -0.06 44 1 0.00 0.01 0.00 0.04 0.05 0.06 -0.04 -0.08 -0.06 45 1 0.00 0.00 0.00 0.12 0.20 -0.11 -0.08 -0.15 0.09 46 1 0.00 0.00 -0.01 0.24 0.39 -0.27 -0.16 -0.24 0.18 47 1 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.01 0.02 0.02 48 1 0.01 0.00 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 49 1 0.01 0.01 0.00 0.00 -0.03 0.00 -0.02 -0.02 0.00 50 1 0.42 -0.48 0.20 0.01 0.00 0.00 0.02 -0.02 0.01 51 1 0.11 0.01 -0.09 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.10 0.02 0.11 0.00 0.00 0.00 0.01 0.01 0.00 53 1 0.25 0.57 -0.17 0.00 0.00 0.00 0.01 0.03 -0.01 97 98 99 A A A Frequencies -- 1342.5261 1370.5009 1376.1237 Red. masses -- 1.6819 1.2509 1.3778 Frc consts -- 1.7861 1.3843 1.5373 IR Inten -- 16.4564 1.1021 2.4177 Dip. str. -- 48.9011 3.2082 7.0089 Rot. str. -- 43.2359 -4.7032 14.2920 E-M angle -- 11.4738 122.6969 22.6278 Atom AN X Y Z X Y Z X Y Z 1 8 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.01 -0.02 -0.01 -0.02 0.00 -0.01 -0.05 0.00 -0.02 3 6 -0.04 0.03 0.13 0.00 0.01 -0.02 -0.01 0.05 -0.02 4 6 0.01 0.00 0.00 0.02 0.00 -0.03 -0.02 0.01 0.02 5 6 -0.03 -0.01 0.02 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 -0.04 0.00 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 7 6 0.10 0.02 -0.09 -0.01 0.00 0.02 0.02 -0.01 -0.01 8 6 0.04 0.02 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 9 6 -0.02 -0.01 0.00 -0.03 0.01 -0.02 0.00 0.01 0.00 10 6 -0.01 0.00 0.00 0.01 -0.01 0.02 0.01 0.00 -0.05 11 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.05 0.07 0.11 12 6 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.02 13 6 0.02 -0.01 -0.01 0.04 -0.06 -0.03 0.03 -0.01 0.00 14 6 0.01 0.00 0.03 -0.04 0.04 0.04 -0.01 0.00 0.02 15 6 -0.02 0.00 -0.03 -0.02 -0.01 0.02 0.00 0.00 0.00 16 6 -0.06 -0.03 0.04 0.01 0.01 -0.04 -0.01 0.00 0.00 17 6 0.03 0.03 0.03 0.00 0.00 0.02 0.00 0.00 -0.01 18 6 -0.03 -0.05 -0.01 0.01 0.01 -0.01 0.00 -0.01 0.01 19 1 -0.15 0.15 0.03 -0.29 0.58 0.05 -0.23 0.12 0.04 20 6 0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.42 0.14 -0.17 0.08 -0.05 0.02 0.21 -0.08 0.10 26 1 0.21 -0.07 0.09 0.05 -0.03 0.04 0.16 -0.05 0.08 27 1 0.08 -0.14 -0.52 0.04 -0.06 0.10 0.17 -0.28 0.13 28 1 0.04 0.00 -0.06 -0.11 0.00 0.19 -0.03 -0.02 -0.03 29 1 -0.04 0.00 0.07 -0.07 0.01 0.10 0.06 0.01 -0.13 30 1 0.10 -0.01 0.03 0.00 0.01 -0.03 0.02 0.01 -0.01 31 1 0.01 -0.06 0.09 -0.01 0.00 -0.04 0.00 -0.02 -0.02 32 1 0.04 0.06 -0.01 0.01 0.00 -0.02 0.01 0.00 -0.03 33 1 0.09 0.06 -0.08 -0.03 -0.01 0.01 0.03 0.01 -0.01 34 1 0.14 -0.02 0.02 -0.04 0.01 0.00 0.01 0.00 0.00 35 1 -0.03 -0.03 -0.08 0.00 0.02 0.01 0.00 -0.02 -0.01 36 1 -0.01 0.01 0.02 -0.01 -0.03 -0.02 0.12 0.09 0.02 37 1 0.06 0.03 -0.01 0.00 0.05 0.03 -0.17 -0.19 -0.03 38 1 0.02 0.03 0.03 0.03 0.09 0.09 -0.17 -0.31 -0.40 39 1 -0.01 -0.01 0.00 0.09 0.13 0.17 -0.20 -0.29 -0.36 40 1 0.08 -0.03 0.00 0.05 -0.02 0.03 0.04 -0.02 0.00 41 1 -0.07 -0.06 0.01 0.38 -0.38 -0.03 0.04 -0.07 0.00 42 1 0.14 0.04 -0.01 0.23 0.01 0.05 0.05 0.01 0.00 43 1 -0.06 -0.10 -0.13 -0.01 -0.02 -0.01 0.00 0.01 0.02 44 1 -0.07 -0.10 -0.19 -0.02 -0.05 -0.01 0.01 0.00 0.01 45 1 0.12 0.18 -0.16 -0.03 -0.05 0.03 0.04 0.05 -0.03 46 1 0.05 0.11 -0.10 -0.04 -0.05 0.05 -0.01 0.02 0.03 47 1 -0.02 0.03 -0.01 -0.02 0.03 -0.04 -0.01 0.01 -0.02 48 1 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.01 0.01 -0.03 49 1 -0.03 0.00 0.01 -0.01 0.01 0.01 -0.02 0.03 0.01 50 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 -0.05 0.01 51 1 0.01 0.00 0.00 0.02 -0.01 -0.01 -0.01 0.00 0.03 52 1 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 0.00 53 1 0.00 0.00 0.00 -0.01 -0.02 0.01 0.02 0.04 -0.01 100 101 102 A A A Frequencies -- 1378.6838 1385.4437 1390.4090 Red. masses -- 1.3603 1.4574 1.3848 Frc consts -- 1.5234 1.6482 1.5774 IR Inten -- 5.8764 1.8778 0.8607 Dip. str. -- 17.0040 5.4072 2.4694 Rot. str. -- -17.1634 -9.0483 0.3392 E-M angle -- 133.9453 157.0089 87.7938 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.10 0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 3 6 0.02 -0.09 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.01 -0.01 -0.06 -0.01 0.14 0.04 0.04 -0.03 5 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 7 6 -0.03 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 8 6 -0.03 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 9 6 0.00 0.00 0.02 0.04 0.01 -0.08 -0.02 0.02 0.00 10 6 0.00 0.00 -0.02 -0.04 -0.03 -0.03 -0.13 -0.09 0.02 11 6 0.03 0.03 0.06 0.00 0.01 0.00 0.04 0.00 -0.01 12 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 13 6 0.03 0.00 -0.01 -0.02 -0.05 0.01 0.00 0.00 0.00 14 6 -0.02 0.01 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 15 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 16 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 17 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 18 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 19 1 -0.21 0.06 0.02 0.13 0.40 0.02 0.05 -0.01 -0.01 20 6 0.00 0.00 0.00 0.00 -0.03 0.04 0.01 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.33 0.15 -0.14 0.01 0.04 0.03 0.01 0.00 0.01 26 1 -0.30 0.11 -0.16 -0.06 0.04 -0.05 0.02 0.00 0.00 27 1 -0.30 0.49 -0.22 -0.05 0.08 -0.04 0.02 -0.03 0.02 28 1 -0.08 -0.01 0.07 0.28 0.02 -0.35 -0.24 -0.02 0.29 29 1 0.01 0.01 -0.03 0.31 0.00 -0.45 0.12 0.00 -0.07 30 1 -0.04 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.02 31 1 -0.01 0.04 0.03 0.00 0.01 0.01 0.01 0.00 0.02 32 1 -0.02 0.00 0.05 -0.01 0.00 0.02 -0.01 -0.01 0.01 33 1 -0.05 -0.02 0.03 -0.01 0.00 0.00 0.02 0.00 0.00 34 1 -0.03 0.00 0.00 -0.01 0.00 0.00 0.02 -0.01 0.00 35 1 0.00 0.03 0.03 0.00 0.01 0.00 0.01 -0.02 0.00 36 1 0.10 0.06 0.00 -0.03 -0.01 0.03 0.62 0.40 -0.04 37 1 -0.13 -0.10 0.00 0.35 0.14 -0.07 0.24 0.23 -0.01 38 1 -0.09 -0.15 -0.20 0.00 0.03 -0.02 0.11 0.18 0.15 39 1 -0.09 -0.14 -0.17 0.03 0.02 -0.03 -0.10 -0.14 -0.14 40 1 0.04 -0.03 0.02 -0.10 0.07 0.02 0.00 -0.01 0.00 41 1 0.14 -0.13 -0.02 0.03 -0.06 0.00 0.03 0.00 -0.01 42 1 0.00 -0.01 0.01 -0.03 -0.01 0.00 -0.14 -0.01 -0.02 43 1 0.00 -0.02 -0.04 -0.01 0.00 0.00 0.04 0.02 -0.01 44 1 -0.02 -0.02 -0.02 0.00 -0.01 0.00 0.00 0.04 0.00 45 1 -0.08 -0.11 0.05 0.00 -0.01 0.01 0.00 0.02 -0.02 46 1 0.01 -0.05 -0.05 0.01 0.02 -0.02 0.01 0.00 -0.02 47 1 -0.01 0.00 0.01 -0.05 0.07 -0.17 -0.01 0.01 0.01 48 1 0.01 0.00 0.01 -0.05 0.10 -0.12 -0.01 0.01 -0.03 49 1 -0.01 0.02 0.00 0.04 0.13 0.01 -0.05 0.04 0.01 50 1 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 51 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 52 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 53 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 103 104 105 A A A Frequencies -- 1403.4811 1423.1833 1427.2297 Red. masses -- 1.3324 1.2708 1.1930 Frc consts -- 1.5463 1.5166 1.4318 IR Inten -- 4.3486 1.2826 10.0694 Dip. str. -- 12.3609 3.5952 28.1459 Rot. str. -- 2.7949 -3.9965 2.1046 E-M angle -- 86.0097 113.9867 85.1295 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 4 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.03 5 6 -0.02 -0.01 0.04 0.01 0.00 -0.07 0.00 0.00 0.00 6 6 0.03 -0.02 0.00 -0.09 0.06 -0.03 0.00 0.00 0.00 7 6 0.01 0.00 0.02 0.00 -0.01 0.04 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 10 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.02 11 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 -0.02 0.00 14 6 0.05 -0.03 0.02 0.02 -0.01 0.01 0.01 0.00 0.01 15 6 -0.05 0.00 0.02 -0.03 0.00 0.01 0.00 0.00 0.00 16 6 -0.04 -0.01 -0.11 -0.01 0.00 -0.06 0.00 0.00 0.00 17 6 0.01 0.01 0.05 0.00 0.00 0.02 0.00 0.00 0.00 18 6 0.01 0.02 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.06 -0.05 0.00 0.01 0.00 0.00 0.02 0.14 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.10 -0.04 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.00 26 1 -0.03 0.00 -0.01 -0.01 0.02 -0.02 -0.01 0.01 -0.02 27 1 -0.02 0.02 0.02 -0.01 0.01 0.05 0.00 -0.01 0.01 28 1 -0.02 0.00 0.03 0.00 0.00 0.01 0.07 0.03 -0.05 29 1 0.05 -0.01 -0.03 0.01 0.00 0.00 0.10 -0.02 -0.08 30 1 0.10 0.08 -0.14 -0.08 -0.15 0.22 0.00 -0.01 0.01 31 1 -0.05 -0.04 -0.19 0.03 0.07 0.26 0.00 0.00 0.01 32 1 0.10 0.03 -0.14 -0.10 0.05 0.22 -0.01 0.00 0.01 33 1 -0.16 0.01 -0.05 0.43 -0.07 0.20 0.00 0.00 0.00 34 1 -0.15 0.07 0.02 0.35 -0.20 -0.08 0.00 0.00 0.00 35 1 -0.08 0.15 -0.04 0.25 -0.39 0.12 0.00 0.00 0.00 36 1 0.10 0.07 -0.01 0.01 0.01 0.00 0.04 0.05 0.09 37 1 0.04 0.03 -0.01 0.00 0.00 0.00 0.01 0.11 -0.01 38 1 0.03 -0.02 0.03 0.01 -0.02 0.01 0.00 0.02 -0.02 39 1 -0.06 -0.06 -0.03 -0.02 -0.01 0.00 0.00 -0.01 -0.03 40 1 0.01 0.08 -0.09 0.01 0.03 -0.04 -0.04 0.03 0.00 41 1 -0.30 0.23 0.06 -0.09 0.08 0.02 0.01 -0.02 0.00 42 1 0.72 0.07 0.11 0.32 0.04 0.05 0.02 0.00 0.00 43 1 -0.05 -0.04 0.02 0.01 0.00 -0.01 0.00 0.00 0.00 44 1 -0.03 -0.10 -0.02 -0.02 0.00 -0.02 0.00 0.00 -0.01 45 1 -0.02 -0.07 0.06 -0.04 -0.03 0.00 0.00 0.00 0.00 46 1 -0.06 -0.06 0.06 -0.01 -0.04 0.01 -0.01 0.00 0.01 47 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.34 -0.30 0.28 48 1 0.00 0.02 -0.01 0.00 0.01 -0.01 0.07 -0.38 0.35 49 1 -0.01 0.02 0.00 0.00 0.02 0.00 0.20 -0.56 -0.04 50 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 106 107 108 A A A Frequencies -- 1440.4472 1479.1154 1485.1609 Red. masses -- 1.1971 1.0789 1.0741 Frc consts -- 1.4634 1.3907 1.3959 IR Inten -- 9.3875 7.7074 0.8668 Dip. str. -- 25.9992 20.7881 2.3283 Rot. str. -- -3.7173 10.2322 -0.0508 E-M angle -- 98.4667 74.6328 90.5637 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 -0.02 5 6 0.02 0.01 -0.10 0.00 0.00 0.00 0.00 0.01 0.00 6 6 0.06 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.01 7 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.01 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 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 0.03 18 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 19 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.03 0.04 -0.04 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.02 0.02 -0.03 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.01 0.03 0.00 -0.01 -0.01 0.00 -0.10 -0.08 26 1 0.05 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.08 0.06 27 1 0.04 -0.06 -0.01 0.00 0.00 0.00 -0.01 0.01 0.00 28 1 -0.01 0.00 0.01 0.01 0.01 0.01 0.23 0.26 0.12 29 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.27 -0.21 0.17 30 1 -0.21 -0.25 0.39 0.00 0.00 0.00 -0.02 0.02 -0.03 31 1 0.06 0.16 0.48 0.00 0.00 0.00 0.03 -0.04 0.02 32 1 -0.17 0.05 0.34 0.00 0.00 0.00 -0.04 -0.05 0.00 33 1 -0.31 0.02 -0.11 0.00 0.00 0.00 -0.08 0.05 -0.10 34 1 -0.22 0.14 0.04 0.00 0.00 0.00 0.12 0.16 0.03 35 1 -0.16 0.28 -0.04 0.00 0.00 0.00 0.04 0.00 0.18 36 1 0.01 0.00 0.00 0.01 0.01 0.01 0.01 -0.02 -0.12 37 1 0.00 0.00 0.00 0.00 0.01 0.00 0.06 -0.11 -0.01 38 1 0.00 -0.01 0.01 0.01 0.07 0.02 -0.03 0.06 -0.04 39 1 -0.01 -0.01 0.00 0.04 0.01 -0.02 0.06 0.01 -0.06 40 1 0.02 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.03 41 1 -0.04 0.03 0.01 0.00 0.01 0.00 -0.01 -0.03 -0.01 42 1 0.10 0.01 0.01 0.00 0.00 0.00 0.02 0.01 0.00 43 1 -0.03 -0.01 0.02 0.00 0.00 0.00 0.31 0.09 -0.21 44 1 0.01 -0.04 0.00 0.00 0.00 0.00 -0.11 0.30 -0.18 45 1 0.04 0.02 0.00 0.00 0.00 0.00 0.20 -0.01 0.21 46 1 -0.01 0.02 0.03 0.00 0.00 0.00 -0.10 0.20 0.20 47 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 0.12 48 1 0.00 0.01 -0.01 0.00 0.00 -0.01 -0.05 0.04 -0.12 49 1 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.19 -0.07 0.04 50 1 0.00 0.00 0.00 -0.39 -0.46 -0.03 0.01 0.02 0.00 51 1 0.00 0.00 0.00 -0.21 -0.05 0.53 0.01 0.00 -0.02 52 1 0.00 0.00 0.00 0.11 0.01 0.37 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.33 -0.20 0.01 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 1490.2307 1492.9204 1494.0065 Red. masses -- 1.0804 1.0989 1.0886 Frc consts -- 1.4136 1.4430 1.4316 IR Inten -- 3.5092 6.0853 9.1959 Dip. str. -- 9.3942 16.2611 24.5555 Rot. str. -- -13.0520 1.2037 -26.5389 E-M angle -- 117.5635 85.9932 165.1976 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 -0.05 -0.01 0.00 0.01 0.00 -0.02 -0.04 -0.01 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.02 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 6 0.00 -0.01 -0.01 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 -0.01 0.00 0.00 10 6 -0.01 0.02 0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 11 6 0.00 0.00 0.00 0.01 0.02 -0.01 -0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.03 0.03 -0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.02 0.02 18 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 19 1 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 20 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 -0.03 -0.03 0.02 0.00 0.00 0.00 23 6 0.00 0.00 0.00 -0.05 0.03 -0.04 -0.01 0.00 -0.01 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.02 0.40 0.30 0.00 -0.06 -0.04 0.00 0.28 0.21 26 1 0.24 0.34 -0.26 -0.04 -0.05 0.04 0.18 0.24 -0.18 27 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 -0.02 0.03 28 1 0.14 0.16 0.07 -0.04 -0.05 -0.03 -0.06 -0.06 -0.03 29 1 0.13 -0.12 0.12 -0.04 0.04 -0.05 -0.09 0.05 -0.01 30 1 0.06 -0.02 0.03 -0.01 0.00 -0.01 0.12 -0.01 0.02 31 1 -0.04 0.03 -0.06 0.01 -0.01 0.01 0.02 -0.07 -0.05 32 1 0.06 0.08 0.01 -0.01 -0.01 0.00 -0.01 0.05 0.07 33 1 0.02 -0.04 0.08 -0.01 0.00 -0.01 -0.15 -0.06 0.08 34 1 -0.06 -0.10 -0.02 0.01 0.01 0.00 0.12 -0.02 -0.02 35 1 -0.03 0.02 -0.07 0.00 0.00 0.01 -0.02 0.11 0.18 36 1 0.00 -0.03 -0.16 0.00 -0.02 -0.08 -0.01 0.03 0.15 37 1 0.08 -0.14 0.00 0.05 -0.07 -0.01 -0.09 0.12 0.01 38 1 0.00 0.00 0.00 0.05 -0.19 0.08 -0.05 0.14 -0.09 39 1 0.00 0.00 0.00 -0.19 -0.05 0.12 0.14 0.03 -0.10 40 1 0.05 0.07 -0.18 -0.01 -0.02 0.05 -0.09 -0.14 0.34 41 1 0.14 0.14 0.04 -0.01 -0.05 -0.01 -0.27 -0.26 -0.08 42 1 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.04 -0.01 0.01 43 1 -0.06 -0.02 0.04 0.00 0.00 0.00 0.21 0.06 -0.13 44 1 0.02 -0.07 0.03 0.00 0.01 0.00 -0.06 0.22 -0.10 45 1 -0.09 -0.02 -0.06 0.00 0.00 0.00 -0.04 -0.01 -0.02 46 1 0.03 -0.07 -0.07 0.00 0.00 0.00 0.01 -0.04 -0.02 47 1 0.05 -0.06 0.18 0.04 -0.03 0.04 -0.03 0.04 -0.12 48 1 -0.08 0.03 -0.18 -0.03 -0.02 -0.05 0.04 -0.01 0.09 49 1 -0.27 -0.11 0.06 -0.07 -0.02 0.02 0.15 0.08 -0.03 50 1 0.02 0.02 0.00 0.22 0.28 0.01 0.03 0.04 0.00 51 1 0.01 0.00 -0.02 0.11 0.01 -0.30 0.02 0.00 -0.05 52 1 0.01 0.00 0.04 0.14 0.02 0.52 0.02 0.00 0.07 53 1 0.03 -0.02 0.00 0.47 -0.31 0.03 0.07 -0.04 0.00 112 113 114 A A A Frequencies -- 1496.2648 1499.9786 1501.3421 Red. masses -- 1.0857 1.0788 1.0579 Frc consts -- 1.4321 1.4301 1.4049 IR Inten -- 9.3550 16.9698 5.5101 Dip. str. -- 24.9427 45.1334 14.6415 Rot. str. -- 5.7714 25.1617 7.1559 E-M angle -- 69.0025 22.6818 60.1887 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 0.00 0.01 0.02 0.00 0.00 0.02 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 -0.01 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 5 6 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 -0.01 6 6 0.00 0.00 0.01 0.01 0.01 0.01 0.01 0.01 -0.04 7 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.02 8 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 9 6 -0.01 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 10 6 0.01 -0.01 -0.01 -0.01 0.01 0.02 0.00 0.00 0.00 11 6 -0.02 -0.04 0.04 -0.01 -0.01 0.02 -0.01 -0.01 0.01 12 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 -0.01 -0.01 0.01 0.04 0.03 -0.02 -0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 17 6 0.01 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.02 19 1 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 20 6 0.00 -0.01 0.00 0.03 0.02 -0.01 0.01 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.04 -0.04 0.01 -0.12 -0.09 0.01 -0.16 -0.11 26 1 -0.03 -0.04 0.03 -0.08 -0.10 0.08 -0.08 -0.13 0.11 27 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 -0.02 0.00 28 1 0.06 0.09 0.07 -0.08 -0.09 -0.04 0.00 0.00 0.00 29 1 0.09 -0.08 0.07 -0.07 0.07 -0.08 0.01 0.00 -0.02 30 1 -0.07 -0.01 0.01 -0.04 -0.02 0.02 0.30 0.02 -0.02 31 1 -0.04 0.08 0.01 -0.03 0.06 0.01 0.14 -0.30 -0.04 32 1 0.04 0.01 -0.04 0.04 0.03 -0.02 -0.14 0.01 0.23 33 1 0.11 0.04 -0.04 0.07 -0.02 0.06 -0.28 -0.20 0.32 34 1 -0.11 -0.01 0.01 -0.12 -0.11 -0.02 0.23 -0.22 -0.07 35 1 0.00 -0.07 -0.15 -0.03 -0.01 -0.16 -0.08 0.27 0.30 36 1 0.01 0.03 0.13 0.01 -0.04 -0.21 0.00 -0.01 -0.04 37 1 -0.10 0.10 0.01 0.11 -0.17 0.00 0.02 -0.04 0.00 38 1 -0.16 0.44 -0.28 -0.05 0.15 -0.08 -0.04 0.10 -0.07 39 1 0.46 0.11 -0.32 0.16 0.04 -0.11 0.11 0.03 -0.07 40 1 0.03 0.04 -0.11 -0.11 -0.13 0.35 0.04 0.06 -0.15 41 1 0.03 0.11 0.03 -0.28 -0.28 -0.09 0.10 0.13 0.04 42 1 0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 0.01 0.00 43 1 -0.11 -0.03 0.07 -0.06 -0.02 0.05 -0.06 -0.02 0.03 44 1 0.04 -0.12 0.06 0.04 -0.05 0.07 0.01 -0.05 0.02 45 1 0.02 0.00 0.02 -0.07 0.01 -0.08 -0.10 0.01 -0.11 46 1 -0.01 0.02 0.02 0.03 -0.07 -0.07 0.05 -0.09 -0.10 47 1 -0.03 0.03 -0.08 0.10 -0.11 0.25 0.02 -0.02 0.05 48 1 0.03 0.00 0.05 -0.12 0.02 -0.25 -0.02 0.00 -0.05 49 1 0.09 0.06 -0.02 -0.37 -0.15 0.08 -0.07 -0.03 0.02 50 1 0.11 0.13 0.01 -0.02 -0.03 0.00 0.01 0.01 0.00 51 1 0.05 0.01 -0.15 -0.01 0.00 0.03 0.01 0.00 -0.02 52 1 0.05 0.01 0.17 -0.01 0.00 -0.05 0.00 0.00 0.01 53 1 0.16 -0.10 0.01 -0.05 0.03 0.00 0.01 0.00 0.00 115 116 117 A A A Frequencies -- 1509.3401 1517.2332 1518.0142 Red. masses -- 1.0524 1.0689 1.0569 Frc consts -- 1.4126 1.4498 1.4350 IR Inten -- 1.9126 10.1309 8.3638 Dip. str. -- 5.0552 26.6380 21.9803 Rot. str. -- -9.2672 -18.2594 -6.6060 E-M angle -- 126.5292 128.7081 100.2176 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 4 6 0.02 0.00 0.01 -0.01 0.00 -0.01 0.00 0.01 0.01 5 6 0.01 0.02 0.00 -0.02 0.02 -0.03 0.01 0.00 0.01 6 6 -0.02 -0.03 0.00 0.01 0.00 0.02 0.00 0.00 0.00 7 6 -0.01 -0.01 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 10 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.02 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 -0.01 0.01 0.01 0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.01 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 19 1 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.04 0.00 20 6 0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 0.09 0.06 0.00 0.03 0.02 0.01 0.00 0.01 26 1 0.05 0.07 -0.06 0.02 0.03 -0.03 0.01 -0.01 0.01 27 1 -0.01 0.02 0.01 -0.02 0.02 0.01 0.01 -0.01 0.00 28 1 -0.14 -0.15 -0.07 0.05 0.07 0.04 0.02 0.01 -0.01 29 1 -0.15 0.12 -0.10 0.06 -0.05 0.05 0.01 -0.01 0.03 30 1 -0.05 0.07 -0.10 0.44 0.02 -0.02 -0.10 0.01 -0.02 31 1 0.10 -0.14 0.07 0.20 -0.42 -0.08 -0.02 0.06 0.03 32 1 -0.15 -0.20 -0.01 -0.22 0.01 0.37 0.01 -0.04 -0.08 33 1 -0.05 0.18 -0.36 0.19 0.09 -0.14 -0.04 0.01 -0.02 34 1 0.25 0.48 0.10 -0.21 0.07 0.03 0.07 0.05 0.01 35 1 0.14 -0.13 0.32 0.03 -0.15 -0.23 0.01 0.01 0.09 36 1 0.00 -0.01 -0.03 0.01 0.00 -0.03 0.04 -0.04 -0.31 37 1 0.02 -0.02 0.00 0.01 -0.02 0.00 0.17 -0.25 -0.01 38 1 -0.03 0.10 -0.05 0.01 -0.03 0.02 -0.01 0.04 -0.01 39 1 0.10 0.03 -0.06 -0.04 -0.01 0.02 0.03 0.00 -0.05 40 1 0.01 0.04 -0.07 -0.03 -0.05 0.12 0.00 -0.02 0.03 41 1 0.03 0.07 0.02 -0.07 -0.11 -0.03 -0.02 -0.03 -0.01 42 1 0.03 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 43 1 -0.11 -0.03 0.08 -0.12 -0.03 0.09 -0.02 -0.01 0.02 44 1 0.03 -0.11 0.05 0.05 -0.12 0.09 0.01 -0.02 0.02 45 1 -0.04 0.00 -0.04 0.12 0.00 0.12 -0.08 0.00 -0.08 46 1 0.03 -0.05 -0.05 -0.06 0.10 0.11 0.04 -0.07 -0.08 47 1 0.07 -0.06 0.06 -0.08 0.05 0.04 -0.37 0.24 0.26 48 1 -0.07 -0.03 -0.12 0.06 0.08 0.07 0.30 0.38 0.34 49 1 -0.15 -0.03 0.03 0.06 -0.03 -0.01 0.24 -0.22 -0.06 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 52 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.02 53 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 118 119 120 A A A Frequencies -- 1521.7775 1525.9513 1529.5359 Red. masses -- 1.0709 1.0798 1.0828 Frc consts -- 1.4612 1.4814 1.4926 IR Inten -- 9.8193 12.9305 8.8080 Dip. str. -- 25.7417 33.8052 22.9735 Rot. str. -- -4.9889 -25.3477 -3.4712 E-M angle -- 101.0951 125.0383 97.1387 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 4 6 -0.01 0.00 0.00 -0.04 0.00 -0.03 0.01 0.01 0.01 5 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.02 7 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 -0.01 8 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 10 6 0.02 -0.04 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.01 11 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 17 6 0.00 0.00 0.00 0.02 0.02 -0.03 0.01 0.02 -0.03 18 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.06 19 1 0.01 0.02 0.00 0.00 -0.03 0.00 0.00 0.01 0.00 20 6 0.03 -0.02 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 0.08 0.05 26 1 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.03 0.07 -0.06 27 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 -0.02 28 1 0.02 0.01 -0.01 0.24 0.29 0.17 -0.12 -0.11 -0.04 29 1 0.01 -0.01 -0.01 0.28 -0.23 0.19 -0.11 0.09 -0.06 30 1 -0.02 0.00 0.00 -0.15 0.04 -0.06 -0.02 -0.03 0.04 31 1 -0.01 0.01 0.01 0.01 0.02 0.07 -0.08 0.12 -0.05 32 1 0.00 -0.01 -0.02 -0.03 -0.13 -0.11 0.11 0.10 -0.05 33 1 -0.02 -0.01 0.02 -0.09 -0.02 0.02 -0.11 -0.09 0.15 34 1 0.03 -0.01 0.00 0.18 0.05 0.00 0.18 -0.10 -0.04 35 1 0.00 0.02 0.03 0.02 0.04 0.19 0.00 0.08 0.18 36 1 -0.05 0.07 0.50 0.01 0.02 0.06 0.02 -0.01 -0.08 37 1 -0.26 0.40 0.01 -0.04 0.05 0.00 0.04 -0.06 0.00 38 1 0.02 -0.06 0.02 0.03 -0.09 0.05 0.00 0.02 0.00 39 1 -0.06 -0.01 0.05 -0.10 -0.03 0.05 0.02 0.01 -0.01 40 1 0.00 -0.01 0.01 -0.06 -0.10 0.23 -0.02 -0.01 0.03 41 1 0.00 -0.02 0.00 -0.16 -0.21 -0.07 -0.02 -0.02 -0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.01 43 1 -0.03 -0.01 0.02 -0.29 -0.08 0.20 -0.22 -0.06 0.15 44 1 0.01 -0.03 0.02 0.11 -0.27 0.20 0.08 -0.21 0.13 45 1 0.02 0.00 0.02 -0.08 0.00 -0.08 0.39 0.00 0.38 46 1 -0.01 0.02 0.01 0.03 -0.08 -0.08 -0.18 0.36 0.35 47 1 -0.20 0.09 0.40 0.04 -0.01 -0.14 -0.01 0.00 0.02 48 1 0.06 0.36 -0.11 -0.02 -0.09 0.01 0.01 0.01 0.02 49 1 -0.27 -0.23 0.05 0.07 0.10 -0.01 0.01 -0.03 0.00 50 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 52 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 122 123 A A A Frequencies -- 1544.8805 1724.7985 1741.9931 Red. masses -- 1.0512 10.1836 7.7252 Frc consts -- 1.4782 17.8495 13.8119 IR Inten -- 3.2867 164.0951 11.7340 Dip. str. -- 8.4874 379.5462 26.8724 Rot. str. -- 8.9178 -23.6440 -31.4707 E-M angle -- 68.2998 92.7788 136.2462 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 -0.02 -0.02 -0.46 -0.01 0.00 -0.13 2 6 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 0.00 -0.01 3 6 0.00 0.01 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 4 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 5 6 -0.03 -0.03 -0.01 0.01 0.00 0.01 -0.01 -0.01 0.00 6 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 7 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.05 0.01 0.01 8 6 0.00 0.00 0.00 0.03 0.05 0.68 0.01 0.00 0.20 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 14 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.07 -0.01 -0.02 15 6 0.01 0.00 0.00 -0.17 -0.02 -0.09 0.45 0.06 0.23 16 6 0.01 0.00 0.00 0.16 0.03 0.11 -0.43 -0.08 -0.29 17 6 0.00 0.00 0.00 -0.01 0.00 -0.02 0.04 0.00 0.05 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 19 1 0.00 0.00 0.00 -0.04 -0.03 0.03 0.00 -0.02 0.00 20 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 -0.09 -0.06 0.19 0.08 0.17 0.06 0.03 0.06 26 1 -0.04 -0.07 0.05 -0.19 0.02 -0.10 -0.03 0.01 -0.02 27 1 0.00 0.02 0.02 0.01 -0.05 0.03 0.02 -0.03 0.01 28 1 0.03 0.04 0.02 0.00 0.01 0.04 0.00 0.00 0.01 29 1 0.04 -0.03 0.02 0.00 0.00 0.02 0.00 0.00 0.01 30 1 0.31 -0.18 0.29 -0.05 0.02 -0.03 -0.01 0.00 -0.02 31 1 -0.19 0.21 -0.28 -0.03 0.05 -0.04 0.00 0.01 0.06 32 1 0.32 0.53 0.16 0.04 -0.01 -0.11 0.01 0.00 -0.04 33 1 -0.05 0.09 -0.18 0.02 -0.01 0.01 -0.02 0.00 0.00 34 1 0.12 0.24 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 35 1 0.08 -0.07 0.17 0.00 0.00 0.00 0.01 0.01 0.00 36 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 37 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 39 1 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 40 1 -0.01 -0.01 0.02 0.09 -0.03 -0.01 -0.19 0.04 0.06 41 1 0.01 -0.02 -0.01 -0.08 0.01 0.00 0.21 -0.02 -0.01 42 1 -0.05 -0.01 -0.01 0.17 0.01 -0.06 -0.44 -0.08 0.17 43 1 -0.04 -0.01 0.03 0.00 -0.01 -0.05 0.02 0.04 0.12 44 1 0.02 -0.03 0.03 0.03 0.03 0.07 -0.08 -0.05 -0.18 45 1 -0.07 0.01 -0.08 0.00 0.00 0.00 -0.02 0.00 -0.01 46 1 0.04 -0.07 -0.07 -0.01 -0.01 0.01 0.01 -0.01 0.00 47 1 0.00 0.00 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.01 48 1 0.00 0.00 0.00 -0.04 0.07 -0.11 -0.01 0.03 -0.04 49 1 0.00 0.01 0.00 -0.11 0.04 0.04 -0.03 0.01 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 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 0.00 124 125 126 A A A Frequencies -- 3039.8094 3044.6763 3047.0271 Red. masses -- 1.0412 1.0683 1.0493 Frc consts -- 5.6685 5.8346 5.7399 IR Inten -- 27.8400 7.9368 115.7427 Dip. str. -- 36.5368 10.3995 151.5391 Rot. str. -- 9.4598 6.9385 -34.1790 E-M angle -- 82.0404 66.0016 103.3366 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.02 0.00 0.00 -0.02 0.00 3 6 0.00 0.00 0.00 -0.05 -0.03 0.00 0.03 0.02 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.03 -0.01 -0.04 0.01 0.00 -0.01 0.01 0.00 -0.02 6 6 -0.02 0.01 0.00 0.02 -0.01 0.00 0.03 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 -0.11 -0.11 0.18 0.09 0.10 -0.15 26 1 0.00 0.01 0.01 0.06 -0.18 -0.22 -0.06 0.17 0.21 27 1 0.05 0.03 0.00 0.64 0.36 0.02 -0.33 -0.18 -0.01 28 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 -0.01 29 1 0.00 0.00 0.00 0.03 0.06 0.02 -0.04 -0.08 -0.03 30 1 0.00 0.54 0.28 0.00 0.12 0.06 0.00 0.22 0.12 31 1 -0.53 -0.28 0.10 -0.11 -0.06 0.02 -0.21 -0.11 0.04 32 1 0.20 -0.15 0.09 0.04 -0.03 0.02 0.09 -0.07 0.04 33 1 0.00 -0.23 -0.14 0.00 0.26 0.15 -0.01 0.40 0.24 34 1 -0.01 -0.03 0.16 0.00 0.04 -0.18 0.01 0.06 -0.29 35 1 0.24 0.15 -0.06 -0.28 -0.18 0.08 -0.40 -0.26 0.11 36 1 0.00 0.00 0.00 0.02 -0.02 0.01 -0.03 0.05 -0.01 37 1 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 0.00 0.08 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 40 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 -0.01 0.01 -0.01 0.05 -0.08 0.04 0.07 -0.10 0.05 44 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.00 0.01 45 1 0.00 0.00 0.00 0.02 -0.02 -0.02 -0.02 0.02 0.02 46 1 -0.01 0.00 -0.01 -0.10 0.02 -0.06 0.07 -0.01 0.04 47 1 0.00 0.00 0.00 0.03 0.03 0.01 -0.05 -0.06 -0.01 48 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 49 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.03 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 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 0.00 127 128 129 A A A Frequencies -- 3048.1291 3049.7460 3052.8872 Red. masses -- 1.0501 1.0644 1.0662 Frc consts -- 5.7486 5.8326 5.8545 IR Inten -- 24.8038 19.4965 16.2651 Dip. str. -- 32.4633 25.5036 21.2546 Rot. str. -- -8.3796 4.3628 41.4075 E-M angle -- 97.1716 86.8005 34.6536 Atom AN X Y Z X Y Z X Y Z 1 8 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 -0.01 -0.01 3 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 4 6 0.00 0.00 0.00 0.01 0.01 0.00 0.02 0.03 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 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.03 -0.03 11 6 0.00 0.00 0.00 0.00 -0.05 0.03 -0.01 0.03 -0.02 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.02 0.02 -0.04 26 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.03 0.09 0.11 27 1 -0.09 -0.05 0.00 0.07 0.04 0.00 0.16 0.09 0.00 28 1 -0.01 0.02 -0.01 -0.02 0.03 -0.01 -0.05 0.07 -0.03 29 1 -0.04 -0.07 -0.02 -0.07 -0.13 -0.04 -0.19 -0.39 -0.12 30 1 0.00 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.04 -0.02 31 1 -0.02 -0.01 0.00 0.02 0.01 0.00 0.03 0.02 -0.01 32 1 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 -0.01 33 1 0.00 0.03 0.02 0.00 -0.02 -0.01 0.00 -0.06 -0.03 34 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.00 -0.01 0.03 35 1 -0.03 -0.02 0.01 0.02 0.01 -0.01 0.05 0.03 -0.01 36 1 0.05 -0.07 0.02 -0.08 0.13 -0.04 -0.25 0.37 -0.11 37 1 -0.01 0.00 -0.07 0.05 -0.01 0.43 0.06 -0.02 0.49 38 1 -0.01 0.00 0.00 0.37 -0.01 -0.15 -0.11 0.00 0.04 39 1 0.00 0.00 0.00 -0.37 0.59 -0.25 0.19 -0.31 0.13 40 1 0.01 0.01 0.01 -0.07 -0.10 -0.07 0.08 0.12 0.08 41 1 0.00 0.00 -0.01 0.00 -0.02 0.11 0.00 0.02 -0.09 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.03 0.04 -0.02 0.12 -0.18 0.08 44 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.05 0.00 0.02 45 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 -0.02 -0.01 46 1 0.02 0.00 0.01 -0.01 0.00 -0.01 -0.07 0.02 -0.05 47 1 0.56 0.66 0.13 0.03 0.04 0.01 0.04 0.05 0.01 48 1 -0.25 0.04 0.14 0.00 0.00 0.00 0.01 0.00 0.00 49 1 -0.07 -0.03 -0.33 0.00 0.00 -0.01 0.00 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 -0.01 51 1 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.01 0.00 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3053.6295 3057.7449 3057.9983 Red. masses -- 1.0713 1.0683 1.0667 Frc consts -- 5.8855 5.8850 5.8770 IR Inten -- 33.9252 51.2013 52.1940 Dip. str. -- 44.3214 66.8016 68.0911 Rot. str. -- 9.3623 -27.4774 -79.3258 E-M angle -- 82.0690 106.3918 123.3642 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 -0.02 3 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 4 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 0.02 11 6 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.01 0.01 0.00 -0.04 -0.06 -0.01 -0.01 -0.01 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 -0.06 0.03 0.01 -0.01 0.01 0.00 -0.01 0.00 18 6 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 19 1 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 -0.01 -0.04 -0.04 0.06 0.18 0.19 -0.29 26 1 -0.01 0.02 0.02 0.03 -0.10 -0.12 -0.14 0.42 0.50 27 1 0.08 0.04 0.00 -0.09 -0.05 0.00 0.35 0.19 0.01 28 1 -0.01 0.01 -0.01 0.02 -0.03 0.01 -0.01 0.02 -0.01 29 1 -0.05 -0.10 -0.03 0.06 0.12 0.04 -0.05 -0.10 -0.03 30 1 0.00 0.02 0.01 0.00 0.03 0.01 0.00 -0.04 -0.02 31 1 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.02 -0.01 32 1 0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.01 0.00 33 1 0.00 0.08 0.05 0.00 0.04 0.02 0.00 -0.03 -0.02 34 1 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.03 35 1 -0.08 -0.05 0.02 -0.03 -0.02 0.01 0.02 0.01 -0.01 36 1 -0.07 0.11 -0.03 -0.02 0.03 -0.01 0.12 -0.18 0.05 37 1 0.01 0.00 0.12 0.01 0.00 0.10 -0.03 0.01 -0.24 38 1 -0.07 0.00 0.03 0.08 0.00 -0.03 0.03 0.00 -0.01 39 1 0.09 -0.15 0.06 -0.07 0.11 -0.05 -0.07 0.12 -0.05 40 1 -0.07 -0.10 -0.07 0.43 0.64 0.42 0.11 0.16 0.10 41 1 0.00 -0.01 0.05 0.00 0.05 -0.28 0.00 0.01 -0.06 42 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 43 1 -0.46 0.69 -0.33 -0.09 0.13 -0.06 -0.04 0.06 -0.03 44 1 0.19 -0.01 -0.08 0.01 0.00 0.00 0.02 0.00 -0.01 45 1 -0.02 0.02 0.01 -0.02 0.02 0.02 0.05 -0.06 -0.04 46 1 0.12 -0.03 0.08 0.07 -0.02 0.04 -0.11 0.02 -0.06 47 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 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 -0.02 0.00 0.00 -0.01 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 0.00 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 0.00 133 134 135 A A A Frequencies -- 3066.2649 3071.7068 3076.1495 Red. masses -- 1.0690 1.0564 1.0596 Frc consts -- 5.9217 5.8726 5.9073 IR Inten -- 77.1498 21.7054 43.8343 Dip. str. -- 100.3766 28.1901 56.8478 Rot. str. -- 51.0071 -27.3129 -15.8879 E-M angle -- 71.5079 106.5351 101.4324 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.04 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 20 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.02 0.02 -0.02 0.03 0.02 -0.04 23 6 0.00 0.00 0.00 -0.04 0.02 -0.03 0.03 -0.01 0.03 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.08 0.09 -0.13 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.05 0.14 0.17 0.00 0.00 0.00 0.00 0.00 0.00 27 1 0.06 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.11 -0.16 0.07 0.00 0.00 0.00 0.00 0.00 0.00 29 1 0.35 0.68 0.21 -0.01 -0.02 -0.01 0.00 0.00 0.00 30 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 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 0.01 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 -0.16 0.23 -0.07 0.00 -0.01 0.00 -0.01 0.02 0.00 37 1 0.03 -0.01 0.30 0.00 0.00 -0.02 0.00 0.00 -0.02 38 1 0.02 0.00 -0.01 0.02 0.00 -0.01 0.05 0.00 -0.02 39 1 0.05 -0.08 0.03 0.01 -0.02 0.01 0.02 -0.03 0.02 40 1 -0.04 -0.06 -0.04 0.01 0.01 0.01 0.01 0.02 0.01 41 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.05 -0.06 -0.04 0.00 0.00 0.00 0.01 -0.01 0.00 46 1 -0.09 0.02 -0.05 0.01 0.00 0.00 -0.01 0.00 -0.01 47 1 0.08 0.09 0.02 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 49 1 -0.01 0.00 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.01 -0.06 0.06 0.38 -0.11 0.10 0.64 51 1 -0.01 -0.01 0.00 -0.23 -0.29 -0.14 -0.29 -0.37 -0.18 52 1 0.02 -0.01 -0.01 0.53 -0.32 -0.19 -0.30 0.18 0.11 53 1 0.00 0.00 0.02 0.00 0.11 0.51 -0.01 -0.09 -0.41 136 137 138 A A A Frequencies -- 3079.2982 3091.4558 3095.6875 Red. masses -- 1.0646 1.1005 1.0854 Frc consts -- 5.9477 6.1965 6.1286 IR Inten -- 95.0965 39.7301 2.9142 Dip. str. -- 123.2027 51.2701 3.7555 Rot. str. -- 16.2040 -30.2459 -2.5335 E-M angle -- 83.8320 100.2314 117.2949 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 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 -0.04 0.05 -0.06 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.08 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.03 -0.02 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.01 0.00 0.05 0.13 -0.07 0.96 20 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.03 0.03 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 -0.02 0.06 0.07 0.00 0.00 0.00 0.00 -0.01 -0.01 27 1 0.20 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 -0.01 0.00 -0.05 0.07 -0.03 0.00 0.00 0.00 29 1 0.03 0.07 0.02 0.02 0.04 0.02 -0.01 -0.03 -0.01 30 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 31 1 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 0.00 0.38 -0.57 0.15 -0.01 0.02 0.00 37 1 0.00 0.00 0.02 0.06 0.00 0.60 0.00 0.00 -0.04 38 1 0.01 0.00 0.00 -0.31 0.00 0.13 0.02 0.00 -0.01 39 1 0.00 -0.01 0.00 0.01 -0.02 0.00 -0.02 0.03 -0.01 40 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.04 -0.21 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 43 1 0.08 -0.12 0.05 0.00 0.00 0.00 -0.01 0.01 -0.01 44 1 -0.03 0.00 0.01 0.00 0.00 0.00 -0.04 0.00 0.02 45 1 -0.32 0.36 0.26 0.00 0.00 0.00 0.01 -0.01 -0.01 46 1 0.65 -0.14 0.40 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.01 0.01 0.00 -0.03 -0.03 -0.01 -0.01 -0.02 0.00 48 1 0.00 0.00 0.00 -0.05 0.01 0.03 0.00 0.00 0.00 49 1 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 50 1 0.00 0.00 0.01 0.00 0.01 0.03 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.03 -0.03 -0.01 0.00 0.00 0.00 52 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 53 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3097.6105 3105.8856 3108.8632 Red. masses -- 1.1018 1.1008 1.1028 Frc consts -- 6.2289 6.2565 6.2796 IR Inten -- 20.0933 45.2203 18.6257 Dip. str. -- 25.8781 58.0839 23.9011 Rot. str. -- 6.7207 27.7353 -22.2698 E-M angle -- 87.1303 80.2391 107.6179 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.04 0.01 -0.08 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.05 -0.07 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 -0.08 0.03 0.02 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 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 -0.02 0.01 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.37 -0.42 0.60 26 1 0.00 0.01 0.01 0.00 0.00 -0.01 -0.10 0.33 0.38 27 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.05 -0.02 0.00 28 1 0.00 0.00 0.00 -0.02 0.03 -0.02 0.01 -0.01 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.03 0.01 30 1 -0.02 0.59 0.32 0.00 0.00 0.00 0.00 -0.01 0.00 31 1 0.60 0.30 -0.13 0.00 0.00 0.00 -0.02 -0.01 0.00 32 1 0.00 -0.02 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 33 1 0.01 -0.16 -0.10 0.00 0.01 0.00 0.00 0.02 0.01 34 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 35 1 -0.14 -0.09 0.04 0.00 0.00 0.00 0.03 0.02 -0.01 36 1 0.00 0.00 0.00 0.15 -0.23 0.06 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.01 0.00 0.10 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.76 0.02 -0.33 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.21 -0.35 0.15 0.00 0.00 0.00 40 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 0.00 -0.01 0.00 41 1 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 0.00 -0.02 42 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 44 1 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.06 0.00 0.03 45 1 0.00 -0.01 0.00 0.01 -0.01 -0.01 0.10 -0.12 -0.09 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.11 -0.02 0.07 47 1 0.00 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 -0.03 0.01 0.02 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 50 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.05 0.07 0.03 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.01 -0.01 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 0.00 142 143 144 A A A Frequencies -- 3109.7368 3116.8297 3125.4337 Red. masses -- 1.1023 1.1002 1.1084 Frc consts -- 6.2803 6.2972 6.3790 IR Inten -- 61.3916 13.8098 1.8121 Dip. str. -- 78.7577 17.6759 2.3131 Rot. str. -- -8.3304 26.6340 -7.6087 E-M angle -- 91.1239 75.0223 139.2162 Atom AN X Y Z X Y Z X Y Z 1 8 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 0.01 0.00 -0.02 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.04 -0.08 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.04 0.00 0.02 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.06 -0.04 -0.01 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 -0.01 0.07 0.00 0.00 0.02 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 -0.05 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.05 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.01 0.01 -0.02 -0.08 -0.09 0.14 0.00 0.00 0.00 26 1 0.00 -0.01 -0.01 -0.03 0.09 0.10 0.00 0.00 0.00 27 1 0.02 0.01 0.00 -0.05 -0.03 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 0.01 0.02 0.01 0.00 0.00 0.00 30 1 0.00 0.16 0.09 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.16 0.08 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.03 0.59 0.35 0.00 0.01 0.01 0.00 0.00 0.00 34 1 -0.01 -0.01 -0.05 0.00 -0.01 0.05 0.00 0.00 -0.01 35 1 0.55 0.34 -0.15 -0.02 -0.01 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.03 0.00 -0.01 -0.05 0.00 0.02 39 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 0.00 40 1 0.00 0.00 0.00 0.04 0.06 0.03 0.01 0.02 0.01 41 1 0.00 0.00 0.00 0.00 -0.04 0.16 0.00 -0.01 0.07 42 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 43 1 0.00 0.00 0.00 0.02 -0.04 0.02 0.01 -0.01 0.01 44 1 0.01 0.00 0.00 0.43 0.00 -0.20 0.05 0.00 -0.02 45 1 -0.01 0.01 0.01 -0.38 0.45 0.34 0.02 -0.03 -0.02 46 1 -0.01 0.00 -0.01 -0.37 0.07 -0.24 0.02 0.00 0.02 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 -0.01 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.06 0.37 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.33 0.41 0.19 52 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 -0.25 -0.14 53 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.10 -0.49 145 146 147 A A A Frequencies -- 3125.9544 3136.4788 3137.0398 Red. masses -- 1.0970 1.0887 1.0879 Frc consts -- 6.3157 6.3099 6.3081 IR Inten -- 54.0783 62.5908 36.6651 Dip. str. -- 69.0157 79.6115 46.6273 Rot. str. -- -61.1406 209.8404 -166.3680 E-M angle -- 102.8373 32.5478 154.5950 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 14 6 -0.01 0.00 -0.06 0.00 0.00 -0.04 0.00 0.00 0.04 15 6 0.00 0.00 0.01 0.00 0.00 0.01 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 -0.05 0.01 0.01 0.04 -0.01 -0.01 -0.03 0.00 0.01 18 6 -0.03 0.02 0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 19 1 0.02 -0.01 0.16 0.01 -0.01 0.08 -0.02 0.01 -0.11 20 6 0.00 0.00 0.00 0.05 0.01 0.02 0.05 0.01 0.03 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.02 0.02 -0.03 0.00 0.00 0.01 0.00 0.01 -0.01 26 1 0.01 -0.03 -0.03 0.00 0.01 0.01 0.00 -0.01 -0.01 27 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.00 0.01 0.00 -0.04 0.05 -0.02 0.05 -0.07 0.03 29 1 0.00 -0.01 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 -0.03 -0.01 0.00 0.04 0.02 0.00 -0.04 -0.02 34 1 0.00 0.02 -0.10 0.00 -0.03 0.14 0.00 0.03 -0.13 35 1 0.02 0.01 0.00 -0.03 -0.02 0.00 0.03 0.02 0.00 36 1 0.01 -0.01 0.00 -0.03 0.04 -0.01 -0.03 0.05 -0.02 37 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 38 1 0.05 0.00 -0.02 0.01 0.00 -0.01 -0.03 0.00 0.01 39 1 0.04 -0.06 0.03 0.02 -0.03 0.01 -0.03 0.04 -0.02 40 1 0.11 0.16 0.09 0.07 0.10 0.06 -0.06 -0.10 -0.06 41 1 -0.02 -0.13 0.58 -0.01 -0.10 0.47 0.01 0.09 -0.43 42 1 0.01 0.01 -0.07 0.01 0.00 -0.07 -0.01 0.00 0.06 43 1 0.07 -0.12 0.06 -0.04 0.07 -0.04 0.03 -0.06 0.03 44 1 0.50 0.01 -0.23 -0.44 -0.01 0.20 0.36 0.01 -0.17 45 1 0.21 -0.25 -0.19 -0.06 0.08 0.06 0.05 -0.06 -0.05 46 1 0.20 -0.04 0.14 -0.06 0.01 -0.04 0.05 -0.01 0.03 47 1 -0.01 -0.01 0.00 -0.18 -0.22 -0.04 -0.19 -0.24 -0.05 48 1 -0.01 0.00 0.01 -0.33 0.08 0.20 -0.37 0.09 0.23 49 1 0.00 0.00 -0.02 -0.07 -0.03 -0.44 -0.08 -0.03 -0.49 50 1 0.01 -0.01 -0.03 0.00 0.00 0.00 0.01 -0.01 -0.04 51 1 -0.03 -0.04 -0.02 0.00 0.00 0.00 -0.02 -0.02 -0.01 52 1 -0.05 0.03 0.02 0.00 0.00 0.00 0.03 -0.02 -0.01 53 1 0.00 0.01 0.06 0.00 0.00 0.01 0.00 -0.01 -0.03 148 149 150 A A A Frequencies -- 3139.4423 3141.0251 3168.4750 Red. masses -- 1.1094 1.0981 1.0884 Frc consts -- 6.4422 6.3833 6.4377 IR Inten -- 17.6818 32.1894 25.4990 Dip. str. -- 22.4689 40.8836 32.1056 Rot. str. -- 35.0092 -4.9322 -9.6260 E-M angle -- 79.1807 91.2296 97.3159 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.07 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 0.01 0.01 -0.09 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 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.03 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.00 0.00 0.00 0.00 0.00 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 0.01 0.00 0.01 -0.01 0.01 -0.55 0.71 -0.33 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.10 0.17 0.06 30 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 31 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 33 1 0.00 0.01 0.00 0.00 0.25 0.13 0.00 0.00 0.00 34 1 0.00 0.00 0.02 0.00 -0.18 0.87 0.00 0.00 -0.01 35 1 0.00 0.00 0.00 -0.19 -0.12 0.03 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.08 -0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 38 1 0.04 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.01 -0.01 0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 40 1 0.01 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 -0.01 41 1 0.00 -0.01 0.03 0.00 0.02 -0.09 0.00 0.02 -0.08 42 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 43 1 0.00 0.00 0.00 0.04 -0.06 0.03 0.00 -0.01 0.00 44 1 -0.02 0.00 0.01 0.15 0.00 -0.07 0.07 -0.01 -0.03 45 1 0.00 0.00 0.00 0.05 -0.06 -0.05 0.02 -0.02 -0.02 46 1 0.00 0.00 0.00 0.09 -0.02 0.06 0.01 0.00 0.00 47 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.00 -0.01 49 1 0.00 0.00 0.03 0.00 0.00 -0.01 -0.01 0.00 -0.03 50 1 0.09 -0.07 -0.49 0.00 0.00 0.01 0.00 0.00 0.00 51 1 -0.30 -0.38 -0.17 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.34 -0.21 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.02 -0.10 -0.53 0.00 0.00 0.01 0.00 0.00 0.00 151 152 153 A A A Frequencies -- 3176.6063 3179.1526 3187.8519 Red. masses -- 1.0968 1.1034 1.0881 Frc consts -- 6.5210 6.5707 6.5151 IR Inten -- 0.1061 17.4260 16.6304 Dip. str. -- 0.1333 21.8672 20.8119 Rot. str. -- 0.1265 -2.0181 15.3404 E-M angle -- 86.4932 91.5401 68.2453 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.07 0.05 -0.02 0.00 0.00 0.00 -0.01 0.01 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 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 15 6 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.08 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 20 6 0.00 0.00 0.00 -0.04 0.02 0.08 0.00 0.00 0.00 21 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 -0.01 -0.01 0.02 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 -0.02 0.02 -0.01 0.02 -0.02 0.01 0.02 -0.02 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 30 1 -0.01 -0.18 -0.10 0.00 0.00 0.00 0.00 -0.03 -0.01 31 1 0.16 0.09 -0.03 0.00 0.00 0.00 0.03 0.02 -0.01 32 1 0.69 -0.53 0.35 0.02 -0.02 0.01 0.13 -0.10 0.06 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 0.02 0.00 0.00 0.00 0.00 0.00 0.01 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 0.03 -0.04 0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.04 0.02 41 1 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 -0.02 0.11 42 1 0.02 0.01 -0.18 0.00 0.00 0.00 -0.10 -0.07 0.96 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 48 1 -0.02 0.00 0.01 0.63 -0.15 -0.36 -0.01 0.00 0.00 49 1 0.00 0.00 0.02 -0.13 -0.04 -0.64 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 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 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 16 and mass 31.97207 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 16 and mass 31.97207 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3615.29155******************** X 0.99999 -0.00434 -0.00229 Y 0.00441 0.99940 0.03436 Z 0.00214 -0.03437 0.99941 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02396 0.00711 0.00680 Rotational constants (GHZ): 0.49920 0.14824 0.14163 Zero-point vibrational energy 1228756.1 (Joules/Mol) 293.67976 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 72.71 103.00 127.27 164.24 200.19 (Kelvin) 238.62 243.22 254.07 277.95 290.83 310.30 338.06 352.74 363.39 380.53 386.64 406.68 446.90 460.36 480.32 490.61 510.52 522.44 541.80 565.16 581.93 587.29 620.57 632.58 639.87 682.91 694.36 722.00 737.18 757.95 789.99 810.76 911.72 948.69 967.93 974.36 996.60 1001.47 1058.26 1089.60 1112.92 1117.63 1163.13 1234.84 1250.96 1257.49 1259.87 1268.54 1307.86 1338.86 1351.09 1364.17 1372.88 1385.09 1392.79 1403.70 1410.79 1429.84 1433.35 1446.38 1465.88 1469.63 1476.79 1514.96 1533.19 1547.30 1564.74 1586.21 1616.00 1631.18 1650.14 1673.23 1680.97 1692.99 1707.27 1722.63 1740.35 1763.50 1767.33 1794.56 1809.50 1822.87 1838.84 1846.39 1853.89 1873.26 1885.85 1896.72 1904.86 1918.75 1928.02 1931.59 1971.84 1979.93 1983.62 1993.34 2000.49 2019.29 2047.64 2053.46 2072.48 2128.11 2136.81 2144.11 2147.98 2149.54 2152.79 2158.13 2160.09 2171.60 2182.96 2184.08 2189.50 2195.50 2200.66 2222.74 2481.60 2506.34 4373.60 4380.60 4383.99 4385.57 4387.90 4392.42 4393.49 4399.41 4399.77 4411.67 4419.50 4425.89 4430.42 4447.91 4454.00 4456.77 4468.67 4472.96 4474.21 4484.42 4496.80 4497.55 4512.69 4513.50 4516.95 4519.23 4558.72 4570.42 4574.09 4586.60 Zero-point correction= 0.468008 (Hartree/Particle) Thermal correction to Energy= 0.489496 Thermal correction to Enthalpy= 0.490440 Thermal correction to Gibbs Free Energy= 0.421219 Sum of electronic and zero-point Energies= -1651.414398 Sum of electronic and thermal Energies= -1651.392911 Sum of electronic and thermal Enthalpies= -1651.391967 Sum of electronic and thermal Free Energies= -1651.461188 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.163 91.138 145.689 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.683 Vibrational 305.386 85.176 67.552 Vibration 1 0.595 1.977 4.796 Vibration 2 0.598 1.968 4.109 Vibration 3 0.601 1.957 3.694 Vibration 4 0.607 1.938 3.197 Vibration 5 0.615 1.914 2.816 Vibration 6 0.624 1.884 2.482 Vibration 7 0.625 1.881 2.446 Vibration 8 0.628 1.871 2.364 Vibration 9 0.635 1.849 2.197 Vibration 10 0.639 1.837 2.114 Vibration 11 0.645 1.817 1.995 Vibration 12 0.655 1.787 1.841 Vibration 13 0.660 1.771 1.765 Vibration 14 0.664 1.758 1.713 Vibration 15 0.671 1.738 1.632 Vibration 16 0.673 1.731 1.604 Vibration 17 0.682 1.706 1.518 Vibration 18 0.699 1.653 1.359 Vibration 19 0.706 1.635 1.310 Vibration 20 0.715 1.608 1.241 Vibration 21 0.721 1.594 1.208 Vibration 22 0.731 1.565 1.145 Vibration 23 0.737 1.548 1.109 Vibration 24 0.747 1.520 1.053 Vibration 25 0.760 1.486 0.989 Vibration 26 0.770 1.460 0.946 Vibration 27 0.773 1.452 0.933 Vibration 28 0.792 1.402 0.854 Vibration 29 0.800 1.384 0.828 Vibration 30 0.804 1.373 0.812 Vibration 31 0.831 1.306 0.725 Vibration 32 0.839 1.289 0.703 Vibration 33 0.857 1.246 0.654 Vibration 34 0.867 1.223 0.628 Vibration 35 0.882 1.191 0.594 Vibration 36 0.904 1.142 0.546 Vibration 37 0.919 1.110 0.517 Q Log10(Q) Ln(Q) Total Bot 0.179189-193 -193.746689 -446.118239 Total V=0 0.332516D+22 21.521813 49.555806 Vib (Bot) 0.820652-209 -209.085841 -481.437940 Vib (Bot) 1 0.409050D+01 0.611776 1.408667 Vib (Bot) 2 0.288045D+01 0.459460 1.057947 Vib (Bot) 3 0.232498D+01 0.366419 0.843712 Vib (Bot) 4 0.179253D+01 0.253465 0.583626 Vib (Bot) 5 0.146172D+01 0.164863 0.379611 Vib (Bot) 6 0.121673D+01 0.085194 0.196166 Vib (Bot) 7 0.119250D+01 0.076459 0.176054 Vib (Bot) 8 0.113872D+01 0.056415 0.129901 Vib (Bot) 9 0.103480D+01 0.014855 0.034204 Vib (Bot) 10 0.985635D+00 -0.006284 -0.014469 Vib (Bot) 11 0.918811D+00 -0.036774 -0.084675 Vib (Bot) 12 0.836424D+00 -0.077573 -0.178619 Vib (Bot) 13 0.797873D+00 -0.098066 -0.225806 Vib (Bot) 14 0.771794D+00 -0.112499 -0.259038 Vib (Bot) 15 0.732751D+00 -0.135043 -0.310949 Vib (Bot) 16 0.719630D+00 -0.142891 -0.329018 Vib (Bot) 17 0.679245D+00 -0.167973 -0.386773 Vib (Bot) 18 0.608560D+00 -0.215697 -0.496660 Vib (Bot) 19 0.587518D+00 -0.230978 -0.531848 Vib (Bot) 20 0.558363D+00 -0.253083 -0.582745 Vib (Bot) 21 0.544210D+00 -0.264234 -0.608420 Vib (Bot) 22 0.518335D+00 -0.285390 -0.657134 Vib (Bot) 23 0.503719D+00 -0.297811 -0.685736 Vib (Bot) 24 0.481281D+00 -0.317601 -0.731303 Vib (Bot) 25 0.456123D+00 -0.340918 -0.784992 Vib (Bot) 26 0.439230D+00 -0.357308 -0.822732 Vib (Bot) 27 0.434024D+00 -0.362486 -0.834655 Vib (Bot) 28 0.403556D+00 -0.394096 -0.907440 Vib (Bot) 29 0.393296D+00 -0.405280 -0.933193 Vib (Bot) 30 0.387239D+00 -0.412021 -0.948713 Vib (Bot) 31 0.353975D+00 -0.451027 -1.038529 Vib (Bot) 32 0.345774D+00 -0.461208 -1.061971 Vib (Bot) 33 0.326986D+00 -0.485471 -1.117837 Vib (Bot) 34 0.317233D+00 -0.498621 -1.148118 Vib (Bot) 35 0.304490D+00 -0.516427 -1.189117 Vib (Bot) 36 0.286067D+00 -0.543533 -1.251530 Vib (Bot) 37 0.274869D+00 -0.560874 -1.291459 Vib (V=0) 0.152286D+07 6.182661 14.236104 Vib (V=0) 1 0.462094D+01 0.664731 1.530599 Vib (V=0) 2 0.342352D+01 0.534473 1.230670 Vib (V=0) 3 0.287814D+01 0.459111 1.057143 Vib (V=0) 4 0.236095D+01 0.373087 0.859066 Vib (V=0) 5 0.204487D+01 0.310665 0.715332 Vib (V=0) 6 0.181546D+01 0.258986 0.596338 Vib (V=0) 7 0.179308D+01 0.253600 0.583936 Vib (V=0) 8 0.174365D+01 0.241460 0.555982 Vib (V=0) 9 0.164926D+01 0.217290 0.500328 Vib (V=0) 10 0.160520D+01 0.205530 0.473251 Vib (V=0) 11 0.154605D+01 0.189223 0.435701 Vib (V=0) 12 0.147448D+01 0.168638 0.388303 Vib (V=0) 13 0.144160D+01 0.158843 0.365750 Vib (V=0) 14 0.141960D+01 0.152166 0.350376 Vib (V=0) 15 0.138709D+01 0.142104 0.327206 Vib (V=0) 16 0.137628D+01 0.138707 0.319385 Vib (V=0) 17 0.134343D+01 0.128215 0.295226 Vib (V=0) 18 0.128762D+01 0.109788 0.252795 Vib (V=0) 19 0.127148D+01 0.104309 0.240180 Vib (V=0) 20 0.124951D+01 0.096741 0.222754 Vib (V=0) 21 0.123903D+01 0.093082 0.214328 Vib (V=0) 22 0.122019D+01 0.086427 0.199005 Vib (V=0) 23 0.120974D+01 0.082693 0.190407 Vib (V=0) 24 0.119400D+01 0.077003 0.177307 Vib (V=0) 25 0.117679D+01 0.070700 0.162793 Vib (V=0) 26 0.116552D+01 0.066521 0.153171 Vib (V=0) 27 0.116210D+01 0.065244 0.150229 Vib (V=0) 28 0.114254D+01 0.057871 0.133254 Vib (V=0) 29 0.113615D+01 0.055434 0.127642 Vib (V=0) 30 0.113242D+01 0.054007 0.124356 Vib (V=0) 31 0.111262D+01 0.046345 0.106714 Vib (V=0) 32 0.110791D+01 0.044506 0.102479 Vib (V=0) 33 0.109743D+01 0.040376 0.092969 Vib (V=0) 34 0.109215D+01 0.038281 0.088145 Vib (V=0) 35 0.108542D+01 0.035597 0.081965 Vib (V=0) 36 0.107605D+01 0.031833 0.073297 Vib (V=0) 37 0.107057D+01 0.029616 0.068194 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.847756D+07 6.928271 15.952933 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000001480 0.000013772 0.000010670 2 6 0.000028236 -0.000010633 -0.000018573 3 6 -0.000001427 0.000002729 0.000006166 4 6 0.000007735 -0.000000578 -0.000014505 5 6 0.000005932 0.000010239 0.000014475 6 6 -0.000012724 0.000004505 0.000002534 7 6 -0.000012712 -0.000001522 0.000017031 8 6 0.000011405 0.000010514 0.000026831 9 6 0.000021766 -0.000001676 0.000002959 10 6 0.000000360 -0.000012498 -0.000016950 11 6 -0.000005933 -0.000005442 -0.000006913 12 6 -0.000004655 -0.000011304 -0.000007905 13 6 -0.000021911 0.000004666 0.000000708 14 6 -0.000000545 0.000007948 0.000014484 15 6 -0.000014600 -0.000004157 0.000005779 16 6 0.000003599 0.000014028 -0.000009924 17 6 -0.000031017 -0.000012991 0.000003817 18 6 -0.000000930 0.000007674 -0.000007577 19 1 0.000005647 0.000005870 0.000004150 20 6 0.000014112 -0.000009259 -0.000015969 21 16 -0.000021984 -0.000010087 0.000017725 22 6 0.000007595 0.000011940 0.000001961 23 6 0.000001970 -0.000016826 0.000011940 24 16 0.000013849 0.000006748 0.000000388 25 1 0.000017618 0.000005467 -0.000000412 26 1 0.000017875 -0.000002170 -0.000006659 27 1 0.000005898 -0.000004447 -0.000008391 28 1 -0.000000982 -0.000009768 -0.000010921 29 1 0.000015654 -0.000006280 -0.000016248 30 1 -0.000001552 0.000007918 0.000022792 31 1 0.000007640 0.000009606 0.000019465 32 1 0.000014780 0.000012101 0.000021414 33 1 -0.000015184 0.000006036 0.000015603 34 1 -0.000014307 -0.000000589 -0.000000324 35 1 -0.000005061 0.000004236 0.000009806 36 1 0.000007033 -0.000007532 -0.000018218 37 1 -0.000003323 -0.000013325 -0.000024575 38 1 -0.000010955 -0.000001846 -0.000018644 39 1 -0.000013831 -0.000007131 -0.000008327 40 1 -0.000012159 0.000009866 0.000013714 41 1 -0.000006580 0.000001469 -0.000006337 42 1 -0.000002972 0.000005949 0.000017507 43 1 -0.000024225 -0.000009711 -0.000005632 44 1 -0.000016503 -0.000007586 -0.000005234 45 1 0.000003453 0.000002128 -0.000014040 46 1 -0.000010654 -0.000000635 -0.000012511 47 1 0.000024658 -0.000005081 -0.000007100 48 1 0.000025017 -0.000002149 -0.000014213 49 1 0.000022043 0.000006182 0.000002894 50 1 -0.000009685 -0.000004754 -0.000002043 51 1 -0.000017761 -0.000001027 0.000005026 52 1 0.000004382 0.000002695 -0.000002381 53 1 0.000004435 0.000006714 0.000010687 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031017 RMS 0.000011666 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000025790 RMS 0.000004691 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00183 0.00235 0.00345 0.00426 0.00456 Eigenvalues --- 0.00506 0.00681 0.00851 0.00871 0.01065 Eigenvalues --- 0.01170 0.01458 0.01810 0.01913 0.02018 Eigenvalues --- 0.02159 0.02582 0.02928 0.03187 0.03363 Eigenvalues --- 0.03667 0.03760 0.03866 0.03872 0.03920 Eigenvalues --- 0.03977 0.04047 0.04055 0.04139 0.04153 Eigenvalues --- 0.04279 0.04374 0.04428 0.04483 0.04508 Eigenvalues --- 0.04534 0.04603 0.04673 0.04746 0.04758 Eigenvalues --- 0.04779 0.04848 0.04972 0.05137 0.05150 Eigenvalues --- 0.05260 0.05474 0.05833 0.06055 0.06141 Eigenvalues --- 0.06326 0.06424 0.06593 0.06842 0.07066 Eigenvalues --- 0.07220 0.07236 0.07523 0.07552 0.07743 Eigenvalues --- 0.07923 0.08048 0.08222 0.08288 0.08679 Eigenvalues --- 0.08821 0.09080 0.09193 0.09279 0.09826 Eigenvalues --- 0.10113 0.10211 0.10511 0.10746 0.11186 Eigenvalues --- 0.11387 0.11937 0.12050 0.12541 0.12838 Eigenvalues --- 0.13156 0.14344 0.14844 0.15121 0.15210 Eigenvalues --- 0.15402 0.15557 0.15867 0.16198 0.16886 Eigenvalues --- 0.16986 0.17271 0.17537 0.17799 0.18132 Eigenvalues --- 0.19110 0.19811 0.20271 0.20893 0.21366 Eigenvalues --- 0.21671 0.21998 0.22823 0.23715 0.23954 Eigenvalues --- 0.24337 0.24958 0.25735 0.26451 0.26580 Eigenvalues --- 0.26900 0.27042 0.27489 0.28403 0.28928 Eigenvalues --- 0.29159 0.29670 0.31224 0.32125 0.32895 Eigenvalues --- 0.32999 0.33135 0.33153 0.33281 0.33331 Eigenvalues --- 0.33347 0.33478 0.33485 0.33588 0.33629 Eigenvalues --- 0.33767 0.33776 0.33918 0.33929 0.33983 Eigenvalues --- 0.33996 0.34097 0.34152 0.34240 0.34331 Eigenvalues --- 0.34475 0.34514 0.34707 0.34871 0.35070 Eigenvalues --- 0.35162 0.35282 0.36092 0.36246 0.37906 Eigenvalues --- 0.42376 0.59916 0.79407 Angle between quadratic step and forces= 71.06 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019664 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31726 -0.00001 0.00000 -0.00001 -0.00001 2.31725 R2 2.96132 0.00001 0.00000 0.00005 0.00005 2.96137 R3 2.92215 0.00000 0.00000 -0.00001 -0.00001 2.92214 R4 2.06607 0.00000 0.00000 0.00000 0.00000 2.06607 R5 2.07077 0.00000 0.00000 -0.00001 -0.00001 2.07077 R6 2.97324 0.00000 0.00000 -0.00001 -0.00001 2.97323 R7 2.93685 0.00000 0.00000 -0.00003 -0.00003 2.93682 R8 2.07190 0.00000 0.00000 0.00001 0.00001 2.07191 R9 2.91176 0.00000 0.00000 -0.00001 -0.00001 2.91175 R10 2.90645 0.00001 0.00000 0.00001 0.00001 2.90646 R11 2.05684 0.00000 0.00000 0.00000 0.00000 2.05684 R12 2.07002 0.00000 0.00000 -0.00001 -0.00001 2.07000 R13 2.89858 0.00001 0.00000 0.00003 0.00003 2.89860 R14 2.07070 0.00000 0.00000 0.00000 0.00000 2.07070 R15 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 R16 2.05583 0.00000 0.00000 -0.00001 -0.00001 2.05582 R17 2.92631 0.00000 0.00000 0.00001 0.00001 2.92631 R18 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R19 2.06263 0.00000 0.00000 -0.00001 -0.00001 2.06262 R20 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R21 2.89015 0.00000 0.00000 -0.00003 -0.00003 2.89012 R22 2.95098 0.00001 0.00000 0.00003 0.00003 2.95100 R23 2.99231 0.00000 0.00000 -0.00004 -0.00004 2.99228 R24 2.94774 0.00002 0.00000 0.00006 0.00006 2.94780 R25 2.89748 0.00000 0.00000 0.00000 0.00000 2.89748 R26 2.06891 0.00000 0.00000 0.00000 0.00000 2.06891 R27 2.07043 0.00000 0.00000 0.00000 0.00000 2.07043 R28 2.92217 0.00001 0.00000 0.00001 0.00001 2.92218 R29 2.06617 0.00000 0.00000 -0.00001 -0.00001 2.06616 R30 2.07086 0.00000 0.00000 0.00000 0.00000 2.07086 R31 2.96072 0.00003 0.00000 0.00007 0.00007 2.96079 R32 3.53775 0.00001 0.00000 0.00006 0.00006 3.53781 R33 3.58426 0.00000 0.00000 -0.00007 -0.00007 3.58419 R34 2.97992 0.00001 0.00000 0.00005 0.00005 2.97997 R35 2.06544 0.00000 0.00000 0.00001 0.00001 2.06545 R36 2.83180 0.00000 0.00000 0.00001 0.00001 2.83181 R37 2.06971 0.00000 0.00000 0.00000 0.00000 2.06971 R38 2.06169 -0.00001 0.00000 -0.00002 -0.00002 2.06166 R39 2.53227 0.00001 0.00000 0.00002 0.00002 2.53228 R40 2.05217 0.00000 0.00000 0.00000 0.00000 2.05217 R41 2.86523 0.00002 0.00000 0.00008 0.00008 2.86531 R42 2.94461 0.00000 0.00000 0.00000 0.00000 2.94461 R43 2.07064 -0.00001 0.00000 -0.00001 -0.00001 2.07063 R44 2.05970 0.00000 0.00000 0.00000 0.00000 2.05970 R45 2.06415 -0.00001 0.00000 -0.00001 -0.00001 2.06414 R46 2.06572 0.00001 0.00000 0.00001 0.00001 2.06573 R47 2.07178 0.00000 0.00000 0.00000 0.00000 2.07177 R48 2.05761 0.00000 0.00000 -0.00001 -0.00001 2.05760 R49 2.05948 0.00000 0.00000 0.00000 0.00000 2.05947 R50 3.45125 0.00000 0.00000 -0.00005 -0.00005 3.45120 R51 2.87645 0.00000 0.00000 0.00002 0.00002 2.87647 R52 2.06573 0.00000 0.00000 0.00000 0.00000 2.06573 R53 2.06653 0.00000 0.00000 -0.00001 -0.00001 2.06653 R54 3.48148 0.00001 0.00000 0.00008 0.00008 3.48155 R55 2.06704 0.00000 0.00000 -0.00001 -0.00001 2.06703 R56 2.06426 0.00000 0.00000 0.00000 0.00000 2.06425 A1 2.13199 0.00000 0.00000 0.00000 0.00000 2.13199 A2 1.87983 -0.00001 0.00000 -0.00002 -0.00002 1.87981 A3 1.87264 0.00000 0.00000 -0.00003 -0.00003 1.87261 A4 1.80069 0.00000 0.00000 0.00003 0.00003 1.80073 A5 1.89571 0.00000 0.00000 0.00000 0.00000 1.89571 A6 1.86768 0.00000 0.00000 0.00002 0.00002 1.86770 A7 1.99837 0.00000 0.00000 -0.00001 -0.00001 1.99835 A8 1.97710 0.00000 0.00000 0.00003 0.00003 1.97713 A9 1.83950 0.00000 0.00000 -0.00004 -0.00004 1.83946 A10 1.79816 0.00000 0.00000 -0.00005 -0.00005 1.79811 A11 1.92555 0.00000 0.00000 0.00005 0.00005 1.92560 A12 1.92706 0.00000 0.00000 0.00003 0.00003 1.92708 A13 1.95787 0.00001 0.00000 0.00000 0.00000 1.95787 A14 1.92353 0.00000 0.00000 -0.00001 -0.00001 1.92352 A15 1.91763 0.00000 0.00000 -0.00002 -0.00002 1.91761 A16 1.88960 0.00000 0.00000 -0.00001 -0.00001 1.88958 A17 1.90897 0.00000 0.00000 0.00004 0.00004 1.90900 A18 1.86364 0.00000 0.00000 0.00001 0.00001 1.86365 A19 1.92162 0.00000 0.00000 0.00000 0.00000 1.92161 A20 1.90987 0.00000 0.00000 0.00000 0.00000 1.90986 A21 1.97896 0.00001 0.00000 0.00003 0.00003 1.97899 A22 1.87463 0.00000 0.00000 -0.00001 -0.00001 1.87463 A23 1.89139 -0.00001 0.00000 -0.00004 -0.00004 1.89135 A24 1.88418 0.00000 0.00000 0.00003 0.00003 1.88421 A25 1.91530 0.00000 0.00000 0.00000 0.00000 1.91530 A26 1.99026 0.00000 0.00000 0.00000 0.00000 1.99027 A27 1.91839 0.00000 0.00000 0.00001 0.00001 1.91840 A28 1.87723 0.00000 0.00000 -0.00001 -0.00001 1.87723 A29 1.88234 0.00000 0.00000 -0.00001 -0.00001 1.88233 A30 1.87683 0.00000 0.00000 0.00001 0.00001 1.87684 A31 1.99990 0.00001 0.00000 0.00004 0.00004 1.99994 A32 1.92360 0.00000 0.00000 0.00000 0.00000 1.92360 A33 1.66428 0.00000 0.00000 -0.00001 -0.00001 1.66427 A34 1.86496 -0.00001 0.00000 -0.00005 -0.00005 1.86491 A35 2.03935 0.00000 0.00000 0.00000 0.00000 2.03935 A36 1.96804 0.00001 0.00000 0.00004 0.00004 1.96807 A37 2.06354 -0.00002 0.00000 -0.00007 -0.00007 2.06347 A38 2.02775 -0.00001 0.00000 -0.00001 -0.00001 2.02773 A39 2.16704 0.00003 0.00000 0.00005 0.00005 2.16710 A40 2.03118 0.00000 0.00000 -0.00004 -0.00004 2.03114 A41 1.92641 0.00000 0.00000 0.00000 0.00000 1.92641 A42 1.88671 0.00000 0.00000 0.00002 0.00002 1.88673 A43 1.90208 0.00000 0.00000 -0.00001 -0.00001 1.90207 A44 1.73814 0.00000 0.00000 0.00002 0.00002 1.73816 A45 1.97417 0.00000 0.00000 0.00001 0.00001 1.97418 A46 1.95164 0.00000 0.00000 -0.00003 -0.00003 1.95161 A47 1.93383 0.00000 0.00000 0.00002 0.00002 1.93385 A48 1.90721 0.00000 0.00000 0.00003 0.00003 1.90724 A49 1.91515 0.00000 0.00000 0.00000 0.00000 1.91516 A50 1.89948 0.00000 0.00000 0.00000 0.00000 1.89947 A51 1.85362 0.00000 0.00000 -0.00002 -0.00002 1.85360 A52 1.97864 0.00000 0.00000 0.00000 0.00000 1.97864 A53 1.92608 0.00000 0.00000 -0.00004 -0.00004 1.92605 A54 1.89807 0.00000 0.00000 0.00002 0.00002 1.89808 A55 1.91320 0.00000 0.00000 0.00003 0.00003 1.91323 A56 1.88250 0.00000 0.00000 0.00000 0.00000 1.88250 A57 1.86107 0.00000 0.00000 -0.00001 -0.00001 1.86106 A58 1.93285 -0.00001 0.00000 -0.00001 -0.00001 1.93283 A59 1.90680 0.00000 0.00000 -0.00003 -0.00003 1.90677 A60 1.92393 0.00000 0.00000 0.00006 0.00006 1.92398 A61 1.91677 0.00001 0.00000 0.00003 0.00003 1.91681 A62 1.95146 0.00000 0.00000 -0.00003 -0.00003 1.95143 A63 1.82902 -0.00001 0.00000 -0.00002 -0.00002 1.82900 A64 1.96013 0.00000 0.00000 0.00004 0.00004 1.96016 A65 1.98136 -0.00001 0.00000 0.00000 0.00000 1.98135 A66 1.86343 0.00000 0.00000 -0.00007 -0.00007 1.86337 A67 1.89243 0.00001 0.00000 0.00007 0.00007 1.89250 A68 1.89071 0.00000 0.00000 -0.00001 -0.00001 1.89070 A69 1.87168 0.00000 0.00000 -0.00003 -0.00003 1.87165 A70 1.97915 0.00000 0.00000 0.00002 0.00002 1.97917 A71 1.86340 0.00000 0.00000 0.00005 0.00005 1.86345 A72 1.92116 0.00000 0.00000 0.00000 0.00000 1.92116 A73 1.90438 -0.00001 0.00000 -0.00003 -0.00003 1.90435 A74 1.93241 0.00000 0.00000 -0.00004 -0.00004 1.93237 A75 1.85802 0.00000 0.00000 0.00001 0.00001 1.85803 A76 2.20026 0.00002 0.00000 0.00003 0.00003 2.20030 A77 2.00765 -0.00001 0.00000 -0.00001 -0.00001 2.00764 A78 2.06475 -0.00001 0.00000 0.00000 0.00000 2.06475 A79 2.16359 -0.00001 0.00000 0.00001 0.00001 2.16359 A80 1.85260 0.00000 0.00000 0.00004 0.00004 1.85265 A81 2.20593 0.00000 0.00000 -0.00006 -0.00006 2.20587 A82 1.79352 -0.00001 0.00000 -0.00001 -0.00001 1.79352 A83 1.92433 0.00000 0.00000 0.00003 0.00003 1.92436 A84 1.98370 0.00000 0.00000 -0.00003 -0.00003 1.98367 A85 1.93740 0.00000 0.00000 0.00000 0.00000 1.93740 A86 1.97700 0.00000 0.00000 0.00001 0.00001 1.97701 A87 1.84987 0.00000 0.00000 -0.00001 -0.00001 1.84987 A88 1.83144 0.00000 0.00000 0.00000 0.00000 1.83143 A89 1.94901 0.00000 0.00000 0.00001 0.00001 1.94902 A90 1.92528 0.00000 0.00000 -0.00002 -0.00002 1.92527 A91 1.95975 0.00000 0.00000 0.00000 0.00000 1.95975 A92 1.93933 0.00000 0.00000 0.00001 0.00001 1.93935 A93 1.86059 0.00000 0.00000 0.00000 0.00000 1.86059 A94 1.90517 0.00000 0.00000 0.00002 0.00002 1.90519 A95 1.96949 0.00001 0.00000 0.00004 0.00004 1.96953 A96 1.93516 0.00000 0.00000 -0.00005 -0.00005 1.93511 A97 1.86245 -0.00001 0.00000 0.00000 0.00000 1.86245 A98 1.88704 0.00000 0.00000 0.00001 0.00001 1.88705 A99 1.90146 0.00000 0.00000 -0.00001 -0.00001 1.90145 A100 1.65949 0.00001 0.00000 0.00005 0.00005 1.65954 A101 1.87341 0.00000 0.00000 0.00010 0.00010 1.87352 A102 1.92428 0.00000 0.00000 -0.00001 -0.00001 1.92427 A103 1.87376 0.00000 0.00000 0.00003 0.00003 1.87379 A104 1.94606 0.00000 0.00000 -0.00002 -0.00002 1.94604 A105 1.94770 0.00000 0.00000 -0.00004 -0.00004 1.94766 A106 1.89732 0.00000 0.00000 -0.00006 -0.00006 1.89726 A107 1.90110 0.00000 0.00000 0.00002 0.00002 1.90112 A108 1.94525 0.00000 0.00000 0.00000 0.00000 1.94525 A109 1.93152 0.00000 0.00000 0.00001 0.00001 1.93153 A110 1.88031 0.00000 0.00000 -0.00001 -0.00001 1.88030 A111 1.90073 0.00000 0.00000 -0.00006 -0.00006 1.90066 A112 1.90376 0.00000 0.00000 0.00003 0.00003 1.90379 A113 1.73189 0.00001 0.00000 0.00006 0.00006 1.73195 D1 0.65256 0.00000 0.00000 -0.00013 -0.00013 0.65244 D2 -1.40268 0.00000 0.00000 -0.00007 -0.00007 -1.40276 D3 2.77186 0.00000 0.00000 -0.00010 -0.00010 2.77176 D4 -1.42259 0.00000 0.00000 -0.00015 -0.00015 -1.42274 D5 2.80535 0.00000 0.00000 -0.00010 -0.00010 2.80525 D6 0.69671 0.00000 0.00000 -0.00013 -0.00013 0.69658 D7 2.85521 0.00000 0.00000 -0.00015 -0.00015 2.85506 D8 0.79996 0.00000 0.00000 -0.00010 -0.00010 0.79987 D9 -1.30868 0.00000 0.00000 -0.00012 -0.00012 -1.30880 D10 -1.72522 0.00000 0.00000 0.00009 0.00009 -1.72513 D11 1.66358 0.00001 0.00000 0.00025 0.00025 1.66384 D12 0.38782 0.00000 0.00000 0.00009 0.00009 0.38792 D13 -2.50656 0.00000 0.00000 0.00025 0.00025 -2.50630 D14 2.36564 0.00000 0.00000 0.00013 0.00013 2.36577 D15 -0.52874 0.00001 0.00000 0.00029 0.00029 -0.52845 D16 0.81899 0.00000 0.00000 0.00017 0.00017 0.81916 D17 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0.00000 0.00000 0.00003 0.00003 1.45530 D128 -2.70476 0.00000 0.00000 0.00001 0.00001 -2.70475 D129 -0.60609 0.00000 0.00000 -0.00002 -0.00002 -0.60611 D130 -1.81606 0.00000 0.00000 0.00018 0.00018 -1.81589 D131 2.30905 0.00000 0.00000 0.00017 0.00017 2.30923 D132 0.23362 0.00000 0.00000 0.00016 0.00016 0.23379 D133 -0.86079 0.00000 0.00000 0.00015 0.00015 -0.86064 D134 -2.95860 0.00001 0.00000 0.00014 0.00014 -2.95845 D135 1.31473 0.00000 0.00000 0.00011 0.00011 1.31484 D136 -3.05202 0.00000 0.00000 0.00005 0.00005 -3.05197 D137 1.13336 0.00000 0.00000 0.00005 0.00005 1.13340 D138 -0.87650 0.00000 0.00000 0.00001 0.00001 -0.87649 D139 1.19308 -0.00001 0.00000 0.00004 0.00004 1.19312 D140 -0.90473 0.00000 0.00000 0.00004 0.00004 -0.90469 D141 -2.91459 0.00000 0.00000 0.00001 0.00001 -2.91459 D142 1.83825 0.00000 0.00000 0.00000 0.00000 1.83824 D143 -1.14437 0.00000 0.00000 -0.00016 -0.00016 -1.14453 D144 -2.37056 0.00001 0.00000 0.00005 0.00005 -2.37052 D145 0.93000 0.00000 0.00000 -0.00011 -0.00011 0.92989 D146 -0.33118 0.00000 0.00000 0.00002 0.00002 -0.33116 D147 2.96939 0.00000 0.00000 -0.00014 -0.00014 2.96925 D148 -2.67383 -0.00001 0.00000 -0.00015 -0.00015 -2.67399 D149 0.04749 -0.00001 0.00000 -0.00019 -0.00019 0.04730 D150 0.30412 0.00000 0.00000 0.00001 0.00001 0.30412 D151 3.02544 0.00000 0.00000 -0.00003 -0.00003 3.02541 D152 0.59447 0.00000 0.00000 -0.00028 -0.00028 0.59418 D153 -1.47167 0.00000 0.00000 -0.00030 -0.00030 -1.47197 D154 2.73751 0.00000 0.00000 -0.00029 -0.00029 2.73722 D155 -2.18711 0.00000 0.00000 -0.00025 -0.00025 -2.18736 D156 2.02994 0.00000 0.00000 -0.00026 -0.00026 2.02968 D157 -0.04406 0.00000 0.00000 -0.00026 -0.00026 -0.04432 D158 -0.03369 0.00001 0.00000 0.00038 0.00038 -0.03331 D159 2.08669 0.00000 0.00000 0.00039 0.00039 2.08708 D160 -2.11439 0.00000 0.00000 0.00039 0.00039 -2.11400 D161 2.02324 0.00000 0.00000 0.00041 0.00041 2.02365 D162 -2.13957 0.00000 0.00000 0.00043 0.00043 -2.13915 D163 -0.05746 0.00000 0.00000 0.00043 0.00043 -0.05703 D164 -2.18122 0.00000 0.00000 0.00041 0.00041 -2.18081 D165 -0.06085 0.00000 0.00000 0.00042 0.00042 -0.06043 D166 2.02126 0.00000 0.00000 0.00043 0.00043 2.02168 D167 0.87881 0.00000 0.00000 -0.00017 -0.00017 0.87864 D168 -1.24408 0.00000 0.00000 -0.00020 -0.00020 -1.24429 D169 2.97500 0.00000 0.00000 -0.00015 -0.00015 2.97485 D170 -0.79454 0.00001 0.00000 0.00033 0.00033 -0.79422 D171 -2.86681 0.00000 0.00000 0.00032 0.00032 -2.86649 D172 1.29453 0.00000 0.00000 0.00027 0.00027 1.29480 D173 1.31465 0.00000 0.00000 0.00037 0.00037 1.31502 D174 -0.75762 0.00000 0.00000 0.00036 0.00036 -0.75725 D175 -2.87946 0.00000 0.00000 0.00031 0.00031 -2.87915 D176 -2.84303 0.00000 0.00000 0.00025 0.00025 -2.84278 D177 1.36789 0.00000 0.00000 0.00024 0.00024 1.36814 D178 -0.75396 0.00000 0.00000 0.00019 0.00019 -0.75376 D179 0.32848 0.00000 0.00000 -0.00031 -0.00031 0.32817 D180 2.44098 0.00000 0.00000 -0.00031 -0.00031 2.44067 D181 -1.77960 0.00000 0.00000 -0.00030 -0.00030 -1.77990 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001242 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.788081D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.2262 -DE/DX = 0.0 ! ! R2 R(2,3) 1.5671 -DE/DX = 0.0 ! ! R3 R(2,8) 1.5463 -DE/DX = 0.0 ! ! R4 R(2,25) 1.0933 -DE/DX = 0.0 ! ! R5 R(2,26) 1.0958 -DE/DX = 0.0 ! ! R6 R(3,7) 1.5734 -DE/DX = 0.0 ! ! R7 R(3,18) 1.5541 -DE/DX = 0.0 ! ! R8 R(3,27) 1.0964 -DE/DX = 0.0 ! ! R9 R(4,9) 1.5408 -DE/DX = 0.0 ! ! R10 R(4,10) 1.538 -DE/DX = 0.0 ! ! R11 R(4,28) 1.0884 -DE/DX = 0.0 ! ! R12 R(4,29) 1.0954 -DE/DX = 0.0 ! ! R13 R(5,7) 1.5339 -DE/DX = 0.0 ! ! R14 R(5,30) 1.0958 -DE/DX = 0.0 ! ! R15 R(5,31) 1.0956 -DE/DX = 0.0 ! ! R16 R(5,32) 1.0879 -DE/DX = 0.0 ! ! R17 R(6,7) 1.5485 -DE/DX = 0.0 ! ! R18 R(6,33) 1.0949 -DE/DX = 0.0 ! ! R19 R(6,34) 1.0915 -DE/DX = 0.0 ! ! R20 R(6,35) 1.0953 -DE/DX = 0.0 ! ! R21 R(7,16) 1.5294 -DE/DX = 0.0 ! ! R22 R(8,9) 1.5616 -DE/DX = 0.0 ! ! R23 R(9,13) 1.5835 -DE/DX = 0.0 ! ! R24 R(9,20) 1.5599 -DE/DX = 0.0 ! ! R25 R(10,11) 1.5333 -DE/DX = 0.0 ! ! R26 R(10,36) 1.0948 -DE/DX = 0.0 ! ! R27 R(10,37) 1.0956 -DE/DX = 0.0 ! ! R28 R(11,12) 1.5463 -DE/DX = 0.0 ! ! R29 R(11,38) 1.0934 -DE/DX = 0.0 ! ! R30 R(11,39) 1.0959 -DE/DX = 0.0 ! ! R31 R(12,13) 1.5667 -DE/DX = 0.0 ! ! R32 R(12,21) 1.8721 -DE/DX = 0.0 ! ! R33 R(12,24) 1.8967 -DE/DX = 0.0 ! ! R34 R(13,14) 1.5769 -DE/DX = 0.0 ! ! R35 R(13,19) 1.093 -DE/DX = 0.0 ! ! R36 R(14,15) 1.4985 -DE/DX = 0.0 ! ! R37 R(14,40) 1.0952 -DE/DX = 0.0 ! ! R38 R(14,41) 1.091 -DE/DX = 0.0 ! ! R39 R(15,16) 1.34 -DE/DX = 0.0 ! ! R40 R(15,42) 1.086 -DE/DX = 0.0 ! ! R41 R(16,17) 1.5162 -DE/DX = 0.0 ! ! R42 R(17,18) 1.5582 -DE/DX = 0.0 ! ! R43 R(17,43) 1.0957 -DE/DX = 0.0 ! ! R44 R(17,44) 1.0899 -DE/DX = 0.0 ! ! R45 R(18,45) 1.0923 -DE/DX = 0.0 ! ! R46 R(18,46) 1.0931 -DE/DX = 0.0 ! ! R47 R(20,47) 1.0963 -DE/DX = 0.0 ! ! R48 R(20,48) 1.0888 -DE/DX = 0.0 ! ! R49 R(20,49) 1.0898 -DE/DX = 0.0 ! ! R50 R(21,22) 1.8263 -DE/DX = 0.0 ! ! R51 R(22,23) 1.5222 -DE/DX = 0.0 ! ! R52 R(22,50) 1.0931 -DE/DX = 0.0 ! ! R53 R(22,51) 1.0936 -DE/DX = 0.0 ! ! R54 R(23,24) 1.8423 -DE/DX = 0.0 ! ! R55 R(23,52) 1.0938 -DE/DX = 0.0 ! ! R56 R(23,53) 1.0924 -DE/DX = 0.0 ! ! A1 A(3,2,8) 122.1542 -DE/DX = 0.0 ! ! A2 A(3,2,25) 107.7064 -DE/DX = 0.0 ! ! A3 A(3,2,26) 107.2944 -DE/DX = 0.0 ! ! A4 A(8,2,25) 103.1721 -DE/DX = 0.0 ! ! A5 A(8,2,26) 108.6162 -DE/DX = 0.0 ! ! A6 A(25,2,26) 107.0104 -DE/DX = 0.0 ! ! A7 A(2,3,7) 114.4979 -DE/DX = 0.0 ! ! A8 A(2,3,18) 113.2794 -DE/DX = 0.0 ! ! A9 A(2,3,27) 105.3958 -DE/DX = 0.0 ! ! A10 A(7,3,18) 103.0271 -DE/DX = 0.0 ! ! A11 A(7,3,27) 110.3258 -DE/DX = 0.0 ! ! A12 A(18,3,27) 110.4121 -DE/DX = 0.0 ! ! A13 A(9,4,10) 112.1779 -DE/DX = 0.0 ! ! A14 A(9,4,28) 110.2099 -DE/DX = 0.0 ! ! A15 A(9,4,29) 109.872 -DE/DX = 0.0 ! ! A16 A(10,4,28) 108.266 -DE/DX = 0.0 ! ! A17 A(10,4,29) 109.3757 -DE/DX = 0.0 ! ! A18 A(28,4,29) 106.779 -DE/DX = 0.0 ! ! A19 A(7,5,30) 110.1006 -DE/DX = 0.0 ! ! A20 A(7,5,31) 109.4274 -DE/DX = 0.0 ! ! A21 A(7,5,32) 113.3861 -DE/DX = 0.0 ! ! A22 A(30,5,31) 107.4084 -DE/DX = 0.0 ! ! A23 A(30,5,32) 108.3687 -DE/DX = 0.0 ! ! A24 A(31,5,32) 107.9557 -DE/DX = 0.0 ! ! A25 A(7,6,33) 109.7388 -DE/DX = 0.0 ! ! A26 A(7,6,34) 114.0336 -DE/DX = 0.0 ! ! A27 A(7,6,35) 109.9156 -DE/DX = 0.0 ! ! A28 A(33,6,34) 107.5576 -DE/DX = 0.0 ! ! A29 A(33,6,35) 107.8501 -DE/DX = 0.0 ! ! A30 A(34,6,35) 107.5345 -DE/DX = 0.0 ! ! A31 A(3,7,5) 114.5857 -DE/DX = 0.0 ! ! A32 A(3,7,6) 110.2143 -DE/DX = 0.0 ! ! A33 A(3,7,16) 95.3562 -DE/DX = 0.0 ! ! A34 A(5,7,6) 106.8544 -DE/DX = 0.0 ! ! A35 A(5,7,16) 116.8463 -DE/DX = 0.0 ! ! A36 A(6,7,16) 112.7602 -DE/DX = 0.0 ! ! A37 A(1,8,2) 118.2324 -DE/DX = 0.0 ! ! A38 A(1,8,9) 116.1813 -DE/DX = 0.0 ! ! A39 A(2,8,9) 124.1625 -DE/DX = 0.0 ! ! A40 A(4,9,8) 116.3778 -DE/DX = 0.0 ! ! A41 A(4,9,13) 110.3751 -DE/DX = 0.0 ! ! A42 A(4,9,20) 108.1008 -DE/DX = 0.0 ! ! A43 A(8,9,13) 108.9809 -DE/DX = 0.0 ! ! A44 A(8,9,20) 99.5878 -DE/DX = 0.0 ! ! A45 A(13,9,20) 113.1114 -DE/DX = 0.0 ! ! A46 A(4,10,11) 111.8206 -DE/DX = 0.0 ! ! A47 A(4,10,36) 110.8006 -DE/DX = 0.0 ! ! A48 A(4,10,37) 109.2754 -DE/DX = 0.0 ! ! A49 A(11,10,36) 109.7301 -DE/DX = 0.0 ! ! A50 A(11,10,37) 108.832 -DE/DX = 0.0 ! ! A51 A(36,10,37) 106.2046 -DE/DX = 0.0 ! ! A52 A(10,11,12) 113.3679 -DE/DX = 0.0 ! ! A53 A(10,11,38) 110.3564 -DE/DX = 0.0 ! ! A54 A(10,11,39) 108.7511 -DE/DX = 0.0 ! ! A55 A(12,11,38) 109.6182 -DE/DX = 0.0 ! ! A56 A(12,11,39) 107.8593 -DE/DX = 0.0 ! ! A57 A(38,11,39) 106.6313 -DE/DX = 0.0 ! ! A58 A(11,12,13) 110.7439 -DE/DX = 0.0 ! ! A59 A(11,12,21) 109.2514 -DE/DX = 0.0 ! ! A60 A(11,12,24) 110.2329 -DE/DX = 0.0 ! ! A61 A(13,12,21) 109.8231 -DE/DX = 0.0 ! ! A62 A(13,12,24) 111.8105 -DE/DX = 0.0 ! ! A63 A(21,12,24) 104.7951 -DE/DX = 0.0 ! ! A64 A(9,13,12) 112.307 -DE/DX = 0.0 ! ! A65 A(9,13,14) 113.5234 -DE/DX = 0.0 ! ! A66 A(9,13,19) 106.7668 -DE/DX = 0.0 ! ! A67 A(12,13,14) 108.4283 -DE/DX = 0.0 ! ! A68 A(12,13,19) 108.3297 -DE/DX = 0.0 ! ! A69 A(14,13,19) 107.2394 -DE/DX = 0.0 ! ! A70 A(13,14,15) 113.397 -DE/DX = 0.0 ! ! A71 A(13,14,40) 106.765 -DE/DX = 0.0 ! ! A72 A(13,14,41) 110.0746 -DE/DX = 0.0 ! ! A73 A(15,14,40) 109.1132 -DE/DX = 0.0 ! ! A74 A(15,14,41) 110.7189 -DE/DX = 0.0 ! ! A75 A(40,14,41) 106.4566 -DE/DX = 0.0 ! ! A76 A(14,15,16) 126.0658 -DE/DX = 0.0 ! ! A77 A(14,15,42) 115.0299 -DE/DX = 0.0 ! ! A78 A(16,15,42) 118.3016 -DE/DX = 0.0 ! ! A79 A(7,16,15) 123.9644 -DE/DX = 0.0 ! ! A80 A(7,16,17) 106.1464 -DE/DX = 0.0 ! ! A81 A(15,16,17) 126.3906 -DE/DX = 0.0 ! ! A82 A(16,17,18) 102.7612 -DE/DX = 0.0 ! ! A83 A(16,17,43) 110.2558 -DE/DX = 0.0 ! ! A84 A(16,17,44) 113.6578 -DE/DX = 0.0 ! ! A85 A(18,17,43) 111.0048 -DE/DX = 0.0 ! ! A86 A(18,17,44) 113.2736 -DE/DX = 0.0 ! ! A87 A(43,17,44) 105.99 -DE/DX = 0.0 ! ! A88 A(3,18,17) 104.9337 -DE/DX = 0.0 ! ! A89 A(3,18,45) 111.6701 -DE/DX = 0.0 ! ! A90 A(3,18,46) 110.3105 -DE/DX = 0.0 ! ! A91 A(17,18,45) 112.2855 -DE/DX = 0.0 ! ! A92 A(17,18,46) 111.1155 -DE/DX = 0.0 ! ! A93 A(45,18,46) 106.6041 -DE/DX = 0.0 ! ! A94 A(9,20,47) 109.1579 -DE/DX = 0.0 ! ! A95 A(9,20,48) 112.8435 -DE/DX = 0.0 ! ! A96 A(9,20,49) 110.8767 -DE/DX = 0.0 ! ! A97 A(47,20,48) 106.7107 -DE/DX = 0.0 ! ! A98 A(47,20,49) 108.1197 -DE/DX = 0.0 ! ! A99 A(48,20,49) 108.9457 -DE/DX = 0.0 ! ! A100 A(12,21,22) 95.082 -DE/DX = 0.0 ! ! A101 A(21,22,23) 107.3385 -DE/DX = 0.0 ! ! A102 A(21,22,50) 110.253 -DE/DX = 0.0 ! ! A103 A(21,22,51) 107.3588 -DE/DX = 0.0 ! ! A104 A(23,22,50) 111.5013 -DE/DX = 0.0 ! ! A105 A(23,22,51) 111.5952 -DE/DX = 0.0 ! ! A106 A(50,22,51) 108.7082 -DE/DX = 0.0 ! ! A107 A(22,23,24) 108.9248 -DE/DX = 0.0 ! ! A108 A(22,23,52) 111.4544 -DE/DX = 0.0 ! ! A109 A(22,23,53) 110.6681 -DE/DX = 0.0 ! ! A110 A(24,23,52) 107.7336 -DE/DX = 0.0 ! ! A111 A(24,23,53) 108.9036 -DE/DX = 0.0 ! ! A112 A(52,23,53) 109.0773 -DE/DX = 0.0 ! ! A113 A(12,24,23) 99.2302 -DE/DX = 0.0 ! ! D1 D(8,2,3,7) 37.389 -DE/DX = 0.0 ! ! D2 D(8,2,3,18) -80.3679 -DE/DX = 0.0 ! ! D3 D(8,2,3,27) 158.8158 -DE/DX = 0.0 ! ! D4 D(25,2,3,7) -81.5084 -DE/DX = 0.0 ! ! D5 D(25,2,3,18) 160.7348 -DE/DX = 0.0 ! ! D6 D(25,2,3,27) 39.9185 -DE/DX = 0.0 ! ! D7 D(26,2,3,7) 163.5914 -DE/DX = 0.0 ! ! D8 D(26,2,3,18) 45.8346 -DE/DX = 0.0 ! ! D9 D(26,2,3,27) -74.9817 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -98.848 -DE/DX = 0.0 ! ! D11 D(3,2,8,9) 95.3162 -DE/DX = 0.0 ! ! D12 D(25,2,8,1) 22.2207 -DE/DX = 0.0 ! ! D13 D(25,2,8,9) -143.6151 -DE/DX = 0.0 ! ! D14 D(26,2,8,1) 135.5411 -DE/DX = 0.0 ! ! D15 D(26,2,8,9) -30.2946 -DE/DX = 0.0 ! ! D16 D(2,3,7,5) 46.9247 -DE/DX = 0.0 ! ! D17 D(2,3,7,6) 167.4716 -DE/DX = 0.0 ! ! D18 D(2,3,7,16) -75.8746 -DE/DX = 0.0 ! ! D19 D(18,3,7,5) 170.3752 -DE/DX = 0.0 ! ! D20 D(18,3,7,6) -69.0779 -DE/DX = 0.0 ! ! D21 D(18,3,7,16) 47.5759 -DE/DX = 0.0 ! ! D22 D(27,3,7,5) -71.7554 -DE/DX = 0.0 ! ! D23 D(27,3,7,6) 48.7916 -DE/DX = 0.0 ! ! D24 D(27,3,7,16) 165.4453 -DE/DX = 0.0 ! ! D25 D(2,3,18,17) 94.9842 -DE/DX = 0.0 ! ! D26 D(2,3,18,45) -26.9065 -DE/DX = 0.0 ! ! D27 D(2,3,18,46) -145.2619 -DE/DX = 0.0 ! ! D28 D(7,3,18,17) -29.2709 -DE/DX = 0.0 ! ! D29 D(7,3,18,45) -151.1616 -DE/DX = 0.0 ! ! D30 D(7,3,18,46) 90.483 -DE/DX = 0.0 ! ! D31 D(27,3,18,17) -147.0797 -DE/DX = 0.0 ! ! D32 D(27,3,18,45) 91.0296 -DE/DX = 0.0 ! ! D33 D(27,3,18,46) -27.3258 -DE/DX = 0.0 ! ! D34 D(10,4,9,8) -179.813 -DE/DX = 0.0 ! ! D35 D(10,4,9,13) -54.9602 -DE/DX = 0.0 ! ! D36 D(10,4,9,20) 69.2283 -DE/DX = 0.0 ! ! D37 D(28,4,9,8) -59.0999 -DE/DX = 0.0 ! ! D38 D(28,4,9,13) 65.7529 -DE/DX = 0.0 ! ! D39 D(28,4,9,20) -170.0586 -DE/DX = 0.0 ! ! D40 D(29,4,9,8) 58.297 -DE/DX = 0.0 ! ! D41 D(29,4,9,13) -176.8502 -DE/DX = 0.0 ! ! D42 D(29,4,9,20) -52.6617 -DE/DX = 0.0 ! ! D43 D(9,4,10,11) 55.5656 -DE/DX = 0.0 ! ! D44 D(9,4,10,36) -67.1927 -DE/DX = 0.0 ! ! D45 D(9,4,10,37) 176.1213 -DE/DX = 0.0 ! ! D46 D(28,4,10,11) -66.2645 -DE/DX = 0.0 ! ! D47 D(28,4,10,36) 170.9771 -DE/DX = 0.0 ! ! D48 D(28,4,10,37) 54.2912 -DE/DX = 0.0 ! ! D49 D(29,4,10,11) 177.7384 -DE/DX = 0.0 ! ! D50 D(29,4,10,36) 54.9801 -DE/DX = 0.0 ! ! D51 D(29,4,10,37) -61.7058 -DE/DX = 0.0 ! ! D52 D(30,5,7,3) -175.6684 -DE/DX = 0.0 ! ! D53 D(30,5,7,6) 61.9437 -DE/DX = 0.0 ! ! D54 D(30,5,7,16) -65.3867 -DE/DX = 0.0 ! ! D55 D(31,5,7,3) 66.4989 -DE/DX = 0.0 ! ! D56 D(31,5,7,6) -55.889 -DE/DX = 0.0 ! ! D57 D(31,5,7,16) 176.7806 -DE/DX = 0.0 ! ! D58 D(32,5,7,3) -54.0766 -DE/DX = 0.0 ! ! D59 D(32,5,7,6) -176.4645 -DE/DX = 0.0 ! ! D60 D(32,5,7,16) 56.2051 -DE/DX = 0.0 ! ! D61 D(33,6,7,3) 175.9261 -DE/DX = 0.0 ! ! D62 D(33,6,7,5) -58.9874 -DE/DX = 0.0 ! ! D63 D(33,6,7,16) 70.7163 -DE/DX = 0.0 ! ! D64 D(34,6,7,3) 55.2006 -DE/DX = 0.0 ! ! D65 D(34,6,7,5) -179.7129 -DE/DX = 0.0 ! ! D66 D(34,6,7,16) -50.0093 -DE/DX = 0.0 ! ! D67 D(35,6,7,3) -65.6248 -DE/DX = 0.0 ! ! D68 D(35,6,7,5) 59.4617 -DE/DX = 0.0 ! ! D69 D(35,6,7,16) -170.8347 -DE/DX = 0.0 ! ! D70 D(3,7,16,15) 109.2208 -DE/DX = 0.0 ! ! D71 D(3,7,16,17) -50.7847 -DE/DX = 0.0 ! ! D72 D(5,7,16,15) -11.831 -DE/DX = 0.0 ! ! D73 D(5,7,16,17) -171.8365 -DE/DX = 0.0 ! ! D74 D(6,7,16,15) -136.2165 -DE/DX = 0.0 ! ! D75 D(6,7,16,17) 63.778 -DE/DX = 0.0 ! ! D76 D(1,8,9,4) -179.368 -DE/DX = 0.0 ! ! D77 D(1,8,9,13) 55.0725 -DE/DX = 0.0 ! ! D78 D(1,8,9,20) -63.5522 -DE/DX = 0.0 ! ! D79 D(2,8,9,4) -13.2687 -DE/DX = 0.0 ! ! D80 D(2,8,9,13) -138.8282 -DE/DX = 0.0 ! ! D81 D(2,8,9,20) 102.5471 -DE/DX = 0.0 ! ! D82 D(4,9,13,12) 53.6415 -DE/DX = 0.0 ! ! D83 D(4,9,13,14) -69.8111 -DE/DX = 0.0 ! ! D84 D(4,9,13,19) 172.2372 -DE/DX = 0.0 ! ! D85 D(8,9,13,12) -177.3867 -DE/DX = 0.0 ! ! D86 D(8,9,13,14) 59.1607 -DE/DX = 0.0 ! ! D87 D(8,9,13,19) -58.791 -DE/DX = 0.0 ! ! D88 D(20,9,13,12) -67.6136 -DE/DX = 0.0 ! ! D89 D(20,9,13,14) 168.9338 -DE/DX = 0.0 ! ! D90 D(20,9,13,19) 50.9821 -DE/DX = 0.0 ! ! D91 D(4,9,20,47) 69.3881 -DE/DX = 0.0 ! ! D92 D(4,9,20,48) -49.079 -DE/DX = 0.0 ! ! D93 D(4,9,20,49) -171.6078 -DE/DX = 0.0 ! ! D94 D(8,9,20,47) -52.5671 -DE/DX = 0.0 ! ! D95 D(8,9,20,48) -171.0341 -DE/DX = 0.0 ! ! D96 D(8,9,20,49) 66.437 -DE/DX = 0.0 ! ! D97 D(13,9,20,47) -168.0812 -DE/DX = 0.0 ! ! D98 D(13,9,20,48) 73.4517 -DE/DX = 0.0 ! ! D99 D(13,9,20,49) -49.0771 -DE/DX = 0.0 ! ! D100 D(4,10,11,12) -54.243 -DE/DX = 0.0 ! ! D101 D(4,10,11,38) -177.6394 -DE/DX = 0.0 ! ! D102 D(4,10,11,39) 65.7231 -DE/DX = 0.0 ! ! D103 D(36,10,11,12) 69.1225 -DE/DX = 0.0 ! ! D104 D(36,10,11,38) -54.2739 -DE/DX = 0.0 ! ! D105 D(36,10,11,39) -170.9115 -DE/DX = 0.0 ! ! D106 D(37,10,11,12) -175.0568 -DE/DX = 0.0 ! ! D107 D(37,10,11,38) 61.5468 -DE/DX = 0.0 ! ! D108 D(37,10,11,39) -55.0907 -DE/DX = 0.0 ! ! D109 D(10,11,12,13) 52.3196 -DE/DX = 0.0 ! ! D110 D(10,11,12,21) 173.4092 -DE/DX = 0.0 ! ! D111 D(10,11,12,24) -71.9453 -DE/DX = 0.0 ! ! D112 D(38,11,12,13) 176.1201 -DE/DX = 0.0 ! ! D113 D(38,11,12,21) -62.7903 -DE/DX = 0.0 ! ! D114 D(38,11,12,24) 51.8552 -DE/DX = 0.0 ! ! D115 D(39,11,12,13) -68.1531 -DE/DX = 0.0 ! ! D116 D(39,11,12,21) 52.9366 -DE/DX = 0.0 ! ! D117 D(39,11,12,24) 167.582 -DE/DX = 0.0 ! ! D118 D(11,12,13,9) -51.9376 -DE/DX = 0.0 ! ! D119 D(11,12,13,14) 74.321 -DE/DX = 0.0 ! ! D120 D(11,12,13,19) -169.609 -DE/DX = 0.0 ! ! D121 D(21,12,13,9) -172.6886 -DE/DX = 0.0 ! ! D122 D(21,12,13,14) -46.43 -DE/DX = 0.0 ! ! D123 D(21,12,13,19) 69.6401 -DE/DX = 0.0 ! ! D124 D(24,12,13,9) 71.422 -DE/DX = 0.0 ! ! D125 D(24,12,13,14) -162.3194 -DE/DX = 0.0 ! ! D126 D(24,12,13,19) -46.2493 -DE/DX = 0.0 ! ! D127 D(11,12,21,22) 83.3808 -DE/DX = 0.0 ! ! D128 D(13,12,21,22) -154.9714 -DE/DX = 0.0 ! ! D129 D(24,12,21,22) -34.7267 -DE/DX = 0.0 ! ! D130 D(11,12,24,23) -104.0528 -DE/DX = 0.0 ! ! D131 D(13,12,24,23) 132.2991 -DE/DX = 0.0 ! ! D132 D(21,12,24,23) 13.3857 -DE/DX = 0.0 ! ! D133 D(9,13,14,15) -49.3196 -DE/DX = 0.0 ! ! D134 D(9,13,14,40) -169.5151 -DE/DX = 0.0 ! ! D135 D(9,13,14,41) 75.3283 -DE/DX = 0.0 ! ! D136 D(12,13,14,15) -174.8679 -DE/DX = 0.0 ! ! D137 D(12,13,14,40) 64.9366 -DE/DX = 0.0 ! ! D138 D(12,13,14,41) -50.22 -DE/DX = 0.0 ! ! D139 D(19,13,14,15) 68.3582 -DE/DX = 0.0 ! ! D140 D(19,13,14,40) -51.8373 -DE/DX = 0.0 ! ! D141 D(19,13,14,41) -166.9939 -DE/DX = 0.0 ! ! D142 D(13,14,15,16) 105.3238 -DE/DX = 0.0 ! ! D143 D(13,14,15,42) -65.5677 -DE/DX = 0.0 ! ! D144 D(40,14,15,16) -135.8231 -DE/DX = 0.0 ! ! D145 D(40,14,15,42) 53.2853 -DE/DX = 0.0 ! ! D146 D(41,14,15,16) -18.9751 -DE/DX = 0.0 ! ! D147 D(41,14,15,42) 170.1333 -DE/DX = 0.0 ! ! D148 D(14,15,16,7) -153.1994 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) 2.7209 -DE/DX = 0.0 ! ! D150 D(42,15,16,7) 17.4248 -DE/DX = 0.0 ! ! D151 D(42,15,16,17) 173.3451 -DE/DX = 0.0 ! ! D152 D(7,16,17,18) 34.0605 -DE/DX = 0.0 ! ! D153 D(7,16,17,43) -84.3204 -DE/DX = 0.0 ! ! D154 D(7,16,17,44) 156.8477 -DE/DX = 0.0 ! ! D155 D(15,16,17,18) -125.312 -DE/DX = 0.0 ! ! D156 D(15,16,17,43) 116.3071 -DE/DX = 0.0 ! ! D157 D(15,16,17,44) -2.5247 -DE/DX = 0.0 ! ! D158 D(16,17,18,3) -1.9301 -DE/DX = 0.0 ! ! D159 D(16,17,18,45) 119.5584 -DE/DX = 0.0 ! ! D160 D(16,17,18,46) -121.1456 -DE/DX = 0.0 ! ! D161 D(43,17,18,3) 115.9231 -DE/DX = 0.0 ! ! D162 D(43,17,18,45) -122.5885 -DE/DX = 0.0 ! ! D163 D(43,17,18,46) -3.2924 -DE/DX = 0.0 ! ! D164 D(44,17,18,3) -124.975 -DE/DX = 0.0 ! ! D165 D(44,17,18,45) -3.4865 -DE/DX = 0.0 ! ! D166 D(44,17,18,46) 115.8096 -DE/DX = 0.0 ! ! D167 D(12,21,22,23) 50.352 -DE/DX = 0.0 ! ! D168 D(12,21,22,50) -71.2806 -DE/DX = 0.0 ! ! D169 D(12,21,22,51) 170.4551 -DE/DX = 0.0 ! ! D170 D(21,22,23,24) -45.5239 -DE/DX = 0.0 ! ! D171 D(21,22,23,52) -164.2558 -DE/DX = 0.0 ! ! D172 D(21,22,23,53) 74.1713 -DE/DX = 0.0 ! ! D173 D(50,22,23,24) 75.3237 -DE/DX = 0.0 ! ! D174 D(50,22,23,52) -43.4082 -DE/DX = 0.0 ! ! D175 D(50,22,23,53) -164.981 -DE/DX = 0.0 ! ! D176 D(51,22,23,24) -162.8937 -DE/DX = 0.0 ! ! D177 D(51,22,23,52) 78.3744 -DE/DX = 0.0 ! ! D178 D(51,22,23,53) -43.1985 -DE/DX = 0.0 ! ! D179 D(22,23,24,12) 18.8207 -DE/DX = 0.0 ! ! D180 D(52,23,24,12) 139.8578 -DE/DX = 0.0 ! ! D181 D(53,23,24,12) -101.9635 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-CX1-29-10-2\Freq\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\18- Nov-2013\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 1G(d,p) Freq\\Title\\0,1\O,5.9089756482,0.4522181074,-0.3278923795\C,4 .0110123023,1.880033726,-0.546699663\C,3.9292045217,3.2760983187,0.160 4079114\C,2.6736580043,-0.1443152612,1.4327129124\C,6.5315561187,3.519 8057973,0.0915735952\C,5.1744540356,5.2053850786,1.2937120585\C,5.2455 880611,3.7078002176,0.9062343789\C,4.7743225455,0.6868223067,0.0735932 701\C,4.105214139,-0.4280421178,0.9384233092\C,2.111011638,-1.30047928 53,2.2766569925\C,3.0238662545,-1.6380530094,3.4614282769\C,4.48446321 34,-1.9306596035,3.0464295057\C,5.0526143992,-0.7703043951,2.160163669 9\C,5.3515577227,0.4671538516,3.0907356763\C,5.7871833017,1.6869344121 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File lengths (MBytes): RWF= 1625 Int= 0 D2E= 0 Chk= 34 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 13:40:20 2013.