Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89485/Gau-3330.inp" -scrdir="/home/scan-user-1/run/89485/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 3331. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647917.cx1b/rwf ---------------------------------------------------------------------- # B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR Empiric alDispersion=GD3 ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2101,71=1,72=7,74=-5,124=31/1,2,3; 4//1; 5/5=2,38=5,53=7/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,70=2105,71=1,72=7,74=-5,124=31/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=7/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- 17 reoptimized 05 Mar --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.21406 1.76966 -1.26853 C -2.163 0.60937 -1.57389 C -0.92913 1.68023 0.24923 C -2.3435 -0.03438 -0.21738 C -2.24476 1.07245 0.82707 C 0.41092 0.9148 0.51479 C 0.47469 -0.62296 0.64261 O 0.33023 -1.13331 1.76491 C -2.17053 -1.33674 0.0688 H -2.22031 -1.67327 1.10452 C -1.6434 -2.36374 -0.88836 C -0.12692 -2.79165 -0.6961 C 0.90328 -1.56086 -0.5263 C 0.28701 -3.78209 -1.869 C 0.595 -3.00332 -3.16781 C 1.56555 -1.83701 -2.9957 C 1.14598 -0.8781 -1.88036 C 2.29697 -2.01655 0.012 H -0.10876 -3.35614 0.24858 S 1.76294 -4.82853 -1.41293 C 1.08698 -6.46229 -1.79032 C -0.38566 -6.43372 -1.46877 S -1.05363 -5.00313 -2.337 C -3.4427 2.05259 0.71634 C -2.16558 0.71312 2.31822 H -1.70408 2.72101 -1.51037 H -0.30459 1.73971 -1.87546 H -1.76781 -0.04003 -2.35287 H -3.12417 0.98097 -1.94667 H -0.78921 2.70111 0.62992 H 0.77457 1.2747 1.48944 H 1.18527 1.24751 -0.18369 H -1.81567 -2.05701 -1.92277 H -2.28423 -3.2392 -0.72905 H 0.98906 -3.67142 -3.94635 H -0.33355 -2.58521 -3.58052 H 2.58012 -2.21129 -2.82648 H 1.61517 -1.27833 -3.93878 H 0.24537 -0.37204 -2.21252 H 1.91366 -0.1 -1.79081 H 2.86738 -1.15863 0.39374 H 2.9399 -2.47261 -0.74072 H 2.19195 -2.72103 0.84549 H 1.6031 -7.21963 -1.19264 H 1.26983 -6.69376 -2.8458 H -0.57259 -6.33815 -0.39377 H -0.88083 -7.34497 -1.81705 H -3.61542 2.44311 -0.2901 H -3.28986 2.92231 1.36646 H -4.37272 1.56132 1.0271 H -1.40096 -0.01191 2.57468 H -3.11699 0.29362 2.66711 H -1.96002 1.60815 2.91746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5297 estimate D2E/DX2 ! ! R2 R(1,3) 1.5469 estimate D2E/DX2 ! ! R3 R(1,26) 1.0971 estimate D2E/DX2 ! ! R4 R(1,27) 1.0938 estimate D2E/DX2 ! ! R5 R(2,4) 1.5123 estimate D2E/DX2 ! ! R6 R(2,28) 1.0884 estimate D2E/DX2 ! ! R7 R(2,29) 1.0959 estimate D2E/DX2 ! ! R8 R(3,5) 1.5602 estimate D2E/DX2 ! ! R9 R(3,6) 1.5659 estimate D2E/DX2 ! ! R10 R(3,30) 1.0985 estimate D2E/DX2 ! ! R11 R(4,5) 1.525 estimate D2E/DX2 ! ! R12 R(4,9) 1.3446 estimate D2E/DX2 ! ! R13 R(5,24) 1.5518 estimate D2E/DX2 ! ! R14 R(5,25) 1.5359 estimate D2E/DX2 ! ! R15 R(6,7) 1.5444 estimate D2E/DX2 ! ! R16 R(6,31) 1.1008 estimate D2E/DX2 ! ! R17 R(6,32) 1.0946 estimate D2E/DX2 ! ! R18 R(7,8) 1.2413 estimate D2E/DX2 ! ! R19 R(7,13) 1.5587 estimate D2E/DX2 ! ! R20 R(9,10) 1.0902 estimate D2E/DX2 ! ! R21 R(9,11) 1.4996 estimate D2E/DX2 ! ! R22 R(11,12) 1.5874 estimate D2E/DX2 ! ! R23 R(11,33) 1.0926 estimate D2E/DX2 ! ! R24 R(11,34) 1.0966 estimate D2E/DX2 ! ! R25 R(12,13) 1.614 estimate D2E/DX2 ! ! R26 R(12,14) 1.59 estimate D2E/DX2 ! ! R27 R(12,19) 1.1006 estimate D2E/DX2 ! ! R28 R(13,17) 1.5358 estimate D2E/DX2 ! ! R29 R(13,18) 1.562 estimate D2E/DX2 ! ! R30 R(14,15) 1.5454 estimate D2E/DX2 ! ! R31 R(14,20) 1.8659 estimate D2E/DX2 ! ! R32 R(14,23) 1.8728 estimate D2E/DX2 ! ! R33 R(15,16) 1.527 estimate D2E/DX2 ! ! R34 R(15,35) 1.099 estimate D2E/DX2 ! ! R35 R(15,36) 1.0988 estimate D2E/DX2 ! ! R36 R(16,17) 1.5296 estimate D2E/DX2 ! ! R37 R(16,37) 1.0946 estimate D2E/DX2 ! ! R38 R(16,38) 1.0973 estimate D2E/DX2 ! ! R39 R(17,39) 1.0851 estimate D2E/DX2 ! ! R40 R(17,40) 1.0967 estimate D2E/DX2 ! ! R41 R(18,41) 1.0987 estimate D2E/DX2 ! ! R42 R(18,42) 1.0899 estimate D2E/DX2 ! ! R43 R(18,43) 1.0964 estimate D2E/DX2 ! ! R44 R(20,21) 1.8079 estimate D2E/DX2 ! ! R45 R(21,22) 1.5076 estimate D2E/DX2 ! ! R46 R(21,44) 1.0942 estimate D2E/DX2 ! ! R47 R(21,45) 1.0959 estimate D2E/DX2 ! ! R48 R(22,23) 1.8018 estimate D2E/DX2 ! ! R49 R(22,46) 1.0953 estimate D2E/DX2 ! ! R50 R(22,47) 1.094 estimate D2E/DX2 ! ! R51 R(24,48) 1.0933 estimate D2E/DX2 ! ! R52 R(24,49) 1.0966 estimate D2E/DX2 ! ! R53 R(24,50) 1.0967 estimate D2E/DX2 ! ! R54 R(25,51) 1.0845 estimate D2E/DX2 ! ! R55 R(25,52) 1.0968 estimate D2E/DX2 ! ! R56 R(25,53) 1.0966 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.4429 estimate D2E/DX2 ! ! A2 A(2,1,26) 109.673 estimate D2E/DX2 ! ! A3 A(2,1,27) 112.5981 estimate D2E/DX2 ! ! A4 A(3,1,26) 110.4071 estimate D2E/DX2 ! ! A5 A(3,1,27) 112.936 estimate D2E/DX2 ! ! A6 A(26,1,27) 105.8311 estimate D2E/DX2 ! ! A7 A(1,2,4) 102.5833 estimate D2E/DX2 ! ! A8 A(1,2,28) 111.7268 estimate D2E/DX2 ! ! A9 A(1,2,29) 110.781 estimate D2E/DX2 ! ! A10 A(4,2,28) 115.551 estimate D2E/DX2 ! ! A11 A(4,2,29) 110.1686 estimate D2E/DX2 ! ! A12 A(28,2,29) 106.1 estimate D2E/DX2 ! ! A13 A(1,3,5) 103.3321 estimate D2E/DX2 ! ! A14 A(1,3,6) 110.6271 estimate D2E/DX2 ! ! A15 A(1,3,30) 108.0453 estimate D2E/DX2 ! ! A16 A(5,3,6) 117.9299 estimate D2E/DX2 ! ! A17 A(5,3,30) 109.9431 estimate D2E/DX2 ! ! A18 A(6,3,30) 106.6481 estimate D2E/DX2 ! ! A19 A(2,4,5) 107.3161 estimate D2E/DX2 ! ! A20 A(2,4,9) 126.0047 estimate D2E/DX2 ! ! A21 A(5,4,9) 123.2903 estimate D2E/DX2 ! ! A22 A(3,5,4) 94.7998 estimate D2E/DX2 ! ! A23 A(3,5,24) 112.2404 estimate D2E/DX2 ! ! A24 A(3,5,25) 114.0321 estimate D2E/DX2 ! ! A25 A(4,5,24) 111.0736 estimate D2E/DX2 ! ! A26 A(4,5,25) 119.8986 estimate D2E/DX2 ! ! A27 A(24,5,25) 104.8833 estimate D2E/DX2 ! ! A28 A(3,6,7) 122.417 estimate D2E/DX2 ! ! A29 A(3,6,31) 105.8455 estimate D2E/DX2 ! ! A30 A(3,6,32) 110.401 estimate D2E/DX2 ! ! A31 A(7,6,31) 103.8055 estimate D2E/DX2 ! ! A32 A(7,6,32) 109.0413 estimate D2E/DX2 ! ! A33 A(31,6,32) 103.4097 estimate D2E/DX2 ! ! A34 A(6,7,8) 118.6459 estimate D2E/DX2 ! ! A35 A(6,7,13) 123.258 estimate D2E/DX2 ! ! A36 A(8,7,13) 117.5562 estimate D2E/DX2 ! ! A37 A(4,9,10) 119.6917 estimate D2E/DX2 ! ! A38 A(4,9,11) 124.9394 estimate D2E/DX2 ! ! A39 A(10,9,11) 114.2707 estimate D2E/DX2 ! ! A40 A(9,11,12) 116.3035 estimate D2E/DX2 ! ! A41 A(9,11,33) 110.8919 estimate D2E/DX2 ! ! A42 A(9,11,34) 104.3951 estimate D2E/DX2 ! ! A43 A(12,11,33) 109.9362 estimate D2E/DX2 ! ! A44 A(12,11,34) 108.9947 estimate D2E/DX2 ! ! A45 A(33,11,34) 105.6363 estimate D2E/DX2 ! ! A46 A(11,12,13) 114.6426 estimate D2E/DX2 ! ! A47 A(11,12,14) 109.1041 estimate D2E/DX2 ! ! A48 A(11,12,19) 104.9499 estimate D2E/DX2 ! ! A49 A(13,12,14) 112.7348 estimate D2E/DX2 ! ! A50 A(13,12,19) 106.8745 estimate D2E/DX2 ! ! A51 A(14,12,19) 108.0218 estimate D2E/DX2 ! ! A52 A(7,13,12) 111.2372 estimate D2E/DX2 ! ! A53 A(7,13,17) 115.9211 estimate D2E/DX2 ! ! A54 A(7,13,18) 99.3483 estimate D2E/DX2 ! ! A55 A(12,13,17) 110.3122 estimate D2E/DX2 ! ! A56 A(12,13,18) 112.5385 estimate D2E/DX2 ! ! A57 A(17,13,18) 107.0105 estimate D2E/DX2 ! ! A58 A(12,14,15) 110.9745 estimate D2E/DX2 ! ! A59 A(12,14,20) 112.0233 estimate D2E/DX2 ! ! A60 A(12,14,23) 113.8365 estimate D2E/DX2 ! ! A61 A(15,14,20) 109.2933 estimate D2E/DX2 ! ! A62 A(15,14,23) 105.1415 estimate D2E/DX2 ! ! A63 A(20,14,23) 105.1697 estimate D2E/DX2 ! ! A64 A(14,15,16) 114.6345 estimate D2E/DX2 ! ! A65 A(14,15,35) 111.1304 estimate D2E/DX2 ! ! A66 A(14,15,36) 109.8164 estimate D2E/DX2 ! ! A67 A(16,15,35) 108.437 estimate D2E/DX2 ! ! A68 A(16,15,36) 106.7865 estimate D2E/DX2 ! ! A69 A(35,15,36) 105.5604 estimate D2E/DX2 ! ! A70 A(15,16,17) 112.7472 estimate D2E/DX2 ! ! A71 A(15,16,37) 110.2051 estimate D2E/DX2 ! ! A72 A(15,16,38) 108.7083 estimate D2E/DX2 ! ! A73 A(17,16,37) 110.8486 estimate D2E/DX2 ! ! A74 A(17,16,38) 108.6589 estimate D2E/DX2 ! ! A75 A(37,16,38) 105.3707 estimate D2E/DX2 ! ! A76 A(13,17,16) 114.0515 estimate D2E/DX2 ! ! A77 A(13,17,39) 110.2463 estimate D2E/DX2 ! ! A78 A(13,17,40) 110.735 estimate D2E/DX2 ! ! A79 A(16,17,39) 107.267 estimate D2E/DX2 ! ! A80 A(16,17,40) 108.199 estimate D2E/DX2 ! ! A81 A(39,17,40) 105.9663 estimate D2E/DX2 ! ! A82 A(13,18,41) 110.8039 estimate D2E/DX2 ! ! A83 A(13,18,42) 114.2298 estimate D2E/DX2 ! ! A84 A(13,18,43) 111.3451 estimate D2E/DX2 ! ! A85 A(41,18,42) 105.0961 estimate D2E/DX2 ! ! A86 A(41,18,43) 106.6985 estimate D2E/DX2 ! ! A87 A(42,18,43) 108.2198 estimate D2E/DX2 ! ! A88 A(14,20,21) 99.209 estimate D2E/DX2 ! ! A89 A(20,21,22) 107.6723 estimate D2E/DX2 ! ! A90 A(20,21,44) 109.5789 estimate D2E/DX2 ! ! A91 A(20,21,45) 109.2399 estimate D2E/DX2 ! ! A92 A(22,21,44) 110.9392 estimate D2E/DX2 ! ! A93 A(22,21,45) 111.8632 estimate D2E/DX2 ! ! A94 A(44,21,45) 107.5294 estimate D2E/DX2 ! ! A95 A(21,22,23) 105.9258 estimate D2E/DX2 ! ! A96 A(21,22,46) 112.1907 estimate D2E/DX2 ! ! A97 A(21,22,47) 111.0041 estimate D2E/DX2 ! ! A98 A(23,22,46) 109.9001 estimate D2E/DX2 ! ! A99 A(23,22,47) 109.8849 estimate D2E/DX2 ! ! A100 A(46,22,47) 107.9315 estimate D2E/DX2 ! ! A101 A(14,23,22) 97.5774 estimate D2E/DX2 ! ! A102 A(5,24,48) 114.4102 estimate D2E/DX2 ! ! A103 A(5,24,49) 110.5523 estimate D2E/DX2 ! ! A104 A(5,24,50) 110.5779 estimate D2E/DX2 ! ! A105 A(48,24,49) 106.5286 estimate D2E/DX2 ! ! A106 A(48,24,50) 106.671 estimate D2E/DX2 ! ! A107 A(49,24,50) 107.7869 estimate D2E/DX2 ! ! A108 A(5,25,51) 114.9836 estimate D2E/DX2 ! ! A109 A(5,25,52) 110.7083 estimate D2E/DX2 ! ! A110 A(5,25,53) 110.4424 estimate D2E/DX2 ! ! A111 A(51,25,52) 106.3007 estimate D2E/DX2 ! ! A112 A(51,25,53) 106.5162 estimate D2E/DX2 ! ! A113 A(52,25,53) 107.5161 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.259 estimate D2E/DX2 ! ! D2 D(3,1,2,28) -124.1207 estimate D2E/DX2 ! ! D3 D(3,1,2,29) 117.8115 estimate D2E/DX2 ! ! D4 D(26,1,2,4) -118.6185 estimate D2E/DX2 ! ! D5 D(26,1,2,28) 117.0017 estimate D2E/DX2 ! ! D6 D(26,1,2,29) -1.066 estimate D2E/DX2 ! ! D7 D(27,1,2,4) 123.8256 estimate D2E/DX2 ! ! D8 D(27,1,2,28) -0.5542 estimate D2E/DX2 ! ! D9 D(27,1,2,29) -118.622 estimate D2E/DX2 ! ! D10 D(2,1,3,5) -30.75 estimate D2E/DX2 ! ! D11 D(2,1,3,6) 96.3738 estimate D2E/DX2 ! ! D12 D(2,1,3,30) -147.2293 estimate D2E/DX2 ! ! D13 D(26,1,3,5) 87.6371 estimate D2E/DX2 ! ! D14 D(26,1,3,6) -145.2391 estimate D2E/DX2 ! ! D15 D(26,1,3,30) -28.8422 estimate D2E/DX2 ! ! D16 D(27,1,3,5) -154.1019 estimate D2E/DX2 ! ! D17 D(27,1,3,6) -26.9781 estimate D2E/DX2 ! ! D18 D(27,1,3,30) 89.4188 estimate D2E/DX2 ! ! D19 D(1,2,4,5) 31.7596 estimate D2E/DX2 ! ! D20 D(1,2,4,9) -127.8373 estimate D2E/DX2 ! ! D21 D(28,2,4,5) 153.5707 estimate D2E/DX2 ! ! D22 D(28,2,4,9) -6.0261 estimate D2E/DX2 ! ! D23 D(29,2,4,5) -86.2271 estimate D2E/DX2 ! ! D24 D(29,2,4,9) 114.176 estimate D2E/DX2 ! ! D25 D(1,3,5,4) 47.0032 estimate D2E/DX2 ! ! D26 D(1,3,5,24) -68.095 estimate D2E/DX2 ! ! D27 D(1,3,5,25) 172.816 estimate D2E/DX2 ! ! D28 D(6,3,5,4) -75.3681 estimate D2E/DX2 ! ! D29 D(6,3,5,24) 169.5337 estimate D2E/DX2 ! ! D30 D(6,3,5,25) 50.4447 estimate D2E/DX2 ! ! D31 D(30,3,5,4) 162.1314 estimate D2E/DX2 ! ! D32 D(30,3,5,24) 47.0332 estimate D2E/DX2 ! ! D33 D(30,3,5,25) -72.0558 estimate D2E/DX2 ! ! D34 D(1,3,6,7) -86.9184 estimate D2E/DX2 ! ! D35 D(1,3,6,31) 154.7819 estimate D2E/DX2 ! ! D36 D(1,3,6,32) 43.5116 estimate D2E/DX2 ! ! D37 D(5,3,6,7) 31.6642 estimate D2E/DX2 ! ! D38 D(5,3,6,31) -86.6355 estimate D2E/DX2 ! ! D39 D(5,3,6,32) 162.0942 estimate D2E/DX2 ! ! D40 D(30,3,6,7) 155.8218 estimate D2E/DX2 ! ! D41 D(30,3,6,31) 37.522 estimate D2E/DX2 ! ! D42 D(30,3,6,32) -73.7482 estimate D2E/DX2 ! ! D43 D(2,4,5,3) -49.0436 estimate D2E/DX2 ! ! D44 D(2,4,5,24) 67.0223 estimate D2E/DX2 ! ! D45 D(2,4,5,25) -170.3561 estimate D2E/DX2 ! ! D46 D(9,4,5,3) 111.2383 estimate D2E/DX2 ! ! D47 D(9,4,5,24) -132.6957 estimate D2E/DX2 ! ! D48 D(9,4,5,25) -10.0742 estimate D2E/DX2 ! ! D49 D(2,4,9,10) 173.2288 estimate D2E/DX2 ! ! D50 D(2,4,9,11) 5.9193 estimate D2E/DX2 ! ! D51 D(5,4,9,10) 16.6921 estimate D2E/DX2 ! ! D52 D(5,4,9,11) -150.6175 estimate D2E/DX2 ! ! D53 D(3,5,24,48) 53.3356 estimate D2E/DX2 ! ! D54 D(3,5,24,49) -66.9169 estimate D2E/DX2 ! ! D55 D(3,5,24,50) 173.7927 estimate D2E/DX2 ! ! D56 D(4,5,24,48) -51.4054 estimate D2E/DX2 ! ! D57 D(4,5,24,49) -171.6579 estimate D2E/DX2 ! ! D58 D(4,5,24,50) 69.0517 estimate D2E/DX2 ! ! D59 D(25,5,24,48) 177.6637 estimate D2E/DX2 ! ! D60 D(25,5,24,49) 57.4112 estimate D2E/DX2 ! ! D61 D(25,5,24,50) -61.8792 estimate D2E/DX2 ! ! D62 D(3,5,25,51) -59.6321 estimate D2E/DX2 ! ! D63 D(3,5,25,52) 179.8912 estimate D2E/DX2 ! ! D64 D(3,5,25,53) 60.9248 estimate D2E/DX2 ! ! D65 D(4,5,25,51) 51.5953 estimate D2E/DX2 ! ! D66 D(4,5,25,52) -68.8814 estimate D2E/DX2 ! ! D67 D(4,5,25,53) 172.1522 estimate D2E/DX2 ! ! D68 D(24,5,25,51) 177.1854 estimate D2E/DX2 ! ! D69 D(24,5,25,52) 56.7087 estimate D2E/DX2 ! ! D70 D(24,5,25,53) -62.2577 estimate D2E/DX2 ! ! D71 D(3,6,7,8) -89.8226 estimate D2E/DX2 ! ! D72 D(3,6,7,13) 98.8207 estimate D2E/DX2 ! ! D73 D(31,6,7,8) 29.4598 estimate D2E/DX2 ! ! D74 D(31,6,7,13) -141.8969 estimate D2E/DX2 ! ! D75 D(32,6,7,8) 139.181 estimate D2E/DX2 ! ! D76 D(32,6,7,13) -32.1757 estimate D2E/DX2 ! ! D77 D(6,7,13,12) -132.4024 estimate D2E/DX2 ! ! D78 D(6,7,13,17) -5.3197 estimate D2E/DX2 ! ! D79 D(6,7,13,18) 108.8637 estimate D2E/DX2 ! ! D80 D(8,7,13,12) 56.153 estimate D2E/DX2 ! ! D81 D(8,7,13,17) -176.7643 estimate D2E/DX2 ! ! D82 D(8,7,13,18) -62.5809 estimate D2E/DX2 ! ! D83 D(4,9,11,12) 102.2552 estimate D2E/DX2 ! ! D84 D(4,9,11,33) -24.3144 estimate D2E/DX2 ! ! D85 D(4,9,11,34) -137.6313 estimate D2E/DX2 ! ! D86 D(10,9,11,12) -65.6609 estimate D2E/DX2 ! ! D87 D(10,9,11,33) 167.7695 estimate D2E/DX2 ! ! D88 D(10,9,11,34) 54.4525 estimate D2E/DX2 ! ! D89 D(9,11,12,13) -47.5652 estimate D2E/DX2 ! ! D90 D(9,11,12,14) -175.0723 estimate D2E/DX2 ! ! D91 D(9,11,12,19) 69.3735 estimate D2E/DX2 ! ! D92 D(33,11,12,13) 79.4797 estimate D2E/DX2 ! ! D93 D(33,11,12,14) -48.0274 estimate D2E/DX2 ! ! D94 D(33,11,12,19) -163.5815 estimate D2E/DX2 ! ! D95 D(34,11,12,13) -165.1748 estimate D2E/DX2 ! ! D96 D(34,11,12,14) 67.3181 estimate D2E/DX2 ! ! D97 D(34,11,12,19) -48.2361 estimate D2E/DX2 ! ! D98 D(11,12,13,7) 55.0701 estimate D2E/DX2 ! ! D99 D(11,12,13,17) -75.0153 estimate D2E/DX2 ! ! D100 D(11,12,13,18) 165.555 estimate D2E/DX2 ! ! D101 D(14,12,13,7) -179.2939 estimate D2E/DX2 ! ! D102 D(14,12,13,17) 50.6207 estimate D2E/DX2 ! ! D103 D(14,12,13,18) -68.809 estimate D2E/DX2 ! ! D104 D(19,12,13,7) -60.7626 estimate D2E/DX2 ! ! D105 D(19,12,13,17) 169.152 estimate D2E/DX2 ! ! D106 D(19,12,13,18) 49.7223 estimate D2E/DX2 ! ! D107 D(11,12,14,15) 79.2617 estimate D2E/DX2 ! ! D108 D(11,12,14,20) -158.2744 estimate D2E/DX2 ! ! D109 D(11,12,14,23) -39.1104 estimate D2E/DX2 ! ! D110 D(13,12,14,15) -49.3152 estimate D2E/DX2 ! ! D111 D(13,12,14,20) 73.1487 estimate D2E/DX2 ! ! D112 D(13,12,14,23) -167.6873 estimate D2E/DX2 ! ! D113 D(19,12,14,15) -167.1738 estimate D2E/DX2 ! ! D114 D(19,12,14,20) -44.7099 estimate D2E/DX2 ! ! D115 D(19,12,14,23) 74.4541 estimate D2E/DX2 ! ! D116 D(7,13,17,16) 179.9432 estimate D2E/DX2 ! ! D117 D(7,13,17,39) -59.3217 estimate D2E/DX2 ! ! D118 D(7,13,17,40) 57.6226 estimate D2E/DX2 ! ! D119 D(12,13,17,16) -52.5137 estimate D2E/DX2 ! ! D120 D(12,13,17,39) 68.2214 estimate D2E/DX2 ! ! D121 D(12,13,17,40) -174.8343 estimate D2E/DX2 ! ! D122 D(18,13,17,16) 70.2149 estimate D2E/DX2 ! ! D123 D(18,13,17,39) -169.05 estimate D2E/DX2 ! ! D124 D(18,13,17,40) -52.1057 estimate D2E/DX2 ! ! D125 D(7,13,18,41) -45.6019 estimate D2E/DX2 ! ! D126 D(7,13,18,42) -164.0594 estimate D2E/DX2 ! ! D127 D(7,13,18,43) 72.9849 estimate D2E/DX2 ! ! D128 D(12,13,18,41) -163.3628 estimate D2E/DX2 ! ! D129 D(12,13,18,42) 78.1797 estimate D2E/DX2 ! ! D130 D(12,13,18,43) -44.7759 estimate D2E/DX2 ! ! D131 D(17,13,18,41) 75.3052 estimate D2E/DX2 ! ! D132 D(17,13,18,42) -43.1523 estimate D2E/DX2 ! ! D133 D(17,13,18,43) -166.108 estimate D2E/DX2 ! ! D134 D(12,14,15,16) 50.2561 estimate D2E/DX2 ! ! D135 D(12,14,15,35) 173.6392 estimate D2E/DX2 ! ! D136 D(12,14,15,36) -69.9402 estimate D2E/DX2 ! ! D137 D(20,14,15,16) -73.778 estimate D2E/DX2 ! ! D138 D(20,14,15,35) 49.6051 estimate D2E/DX2 ! ! D139 D(20,14,15,36) 166.0258 estimate D2E/DX2 ! ! D140 D(23,14,15,16) 173.7677 estimate D2E/DX2 ! ! D141 D(23,14,15,35) -62.8492 estimate D2E/DX2 ! ! D142 D(23,14,15,36) 53.5715 estimate D2E/DX2 ! ! D143 D(12,14,20,21) 127.6975 estimate D2E/DX2 ! ! D144 D(15,14,20,21) -108.8873 estimate D2E/DX2 ! ! D145 D(23,14,20,21) 3.5485 estimate D2E/DX2 ! ! D146 D(12,14,23,22) -101.6015 estimate D2E/DX2 ! ! D147 D(15,14,23,22) 136.7329 estimate D2E/DX2 ! ! D148 D(20,14,23,22) 21.3916 estimate D2E/DX2 ! ! D149 D(14,15,16,17) -52.2891 estimate D2E/DX2 ! ! D150 D(14,15,16,37) 72.1499 estimate D2E/DX2 ! ! D151 D(14,15,16,38) -172.8366 estimate D2E/DX2 ! ! D152 D(35,15,16,17) -177.1033 estimate D2E/DX2 ! ! D153 D(35,15,16,37) -52.6643 estimate D2E/DX2 ! ! D154 D(35,15,16,38) 62.3491 estimate D2E/DX2 ! ! D155 D(36,15,16,17) 69.5733 estimate D2E/DX2 ! ! D156 D(36,15,16,37) -165.9876 estimate D2E/DX2 ! ! D157 D(36,15,16,38) -50.9742 estimate D2E/DX2 ! ! D158 D(15,16,17,13) 53.7299 estimate D2E/DX2 ! ! D159 D(15,16,17,39) -68.6526 estimate D2E/DX2 ! ! D160 D(15,16,17,40) 177.4304 estimate D2E/DX2 ! ! D161 D(37,16,17,13) -70.3554 estimate D2E/DX2 ! ! D162 D(37,16,17,39) 167.2621 estimate D2E/DX2 ! ! D163 D(37,16,17,40) 53.3451 estimate D2E/DX2 ! ! D164 D(38,16,17,13) 174.3058 estimate D2E/DX2 ! ! D165 D(38,16,17,39) 51.9233 estimate D2E/DX2 ! ! D166 D(38,16,17,40) -61.9937 estimate D2E/DX2 ! ! D167 D(14,20,21,22) -33.9979 estimate D2E/DX2 ! ! D168 D(14,20,21,44) -154.756 estimate D2E/DX2 ! ! D169 D(14,20,21,45) 87.6809 estimate D2E/DX2 ! ! D170 D(20,21,22,23) 52.1982 estimate D2E/DX2 ! ! D171 D(20,21,22,46) -67.7141 estimate D2E/DX2 ! ! D172 D(20,21,22,47) 171.4363 estimate D2E/DX2 ! ! D173 D(44,21,22,23) 172.0981 estimate D2E/DX2 ! ! D174 D(44,21,22,46) 52.1858 estimate D2E/DX2 ! ! D175 D(44,21,22,47) -68.6638 estimate D2E/DX2 ! ! D176 D(45,21,22,23) -67.8342 estimate D2E/DX2 ! ! D177 D(45,21,22,46) 172.2535 estimate D2E/DX2 ! ! D178 D(45,21,22,47) 51.4039 estimate D2E/DX2 ! ! D179 D(21,22,23,14) -45.3598 estimate D2E/DX2 ! ! D180 D(46,22,23,14) 76.0395 estimate D2E/DX2 ! ! D181 D(47,22,23,14) -165.3322 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 318 maximum allowed number of steps= 318. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288995 0.367934 1.747698 2 6 0 2.491856 -0.937141 1.710908 3 6 0 3.627849 0.685349 0.272163 4 6 0 2.448795 -1.255361 0.233073 5 6 0 3.739591 -0.726199 -0.382987 6 6 0 2.589644 1.692395 -0.327943 7 6 0 1.262931 1.229939 -0.969097 8 8 0 1.245152 0.978888 -2.184638 9 6 0 1.344906 -1.526001 -0.485358 10 1 0 1.417887 -1.633118 -1.567784 11 6 0 -0.059798 -1.436324 0.031861 12 6 0 -0.887098 -0.151680 -0.398309 13 6 0 -0.101813 1.246584 -0.216174 14 6 0 -2.294260 -0.167068 0.341733 15 6 0 -2.156746 0.320202 1.801838 16 6 0 -1.406866 1.640487 1.964302 17 6 0 -0.044935 1.636664 1.268126 18 6 0 -0.794293 2.425050 -0.972139 19 1 0 -1.068023 -0.278402 -1.476552 20 16 0 -3.560626 0.880853 -0.541209 21 6 0 -4.890428 -0.335067 -0.688464 22 6 0 -4.254057 -1.688558 -0.878133 23 16 0 -3.066181 -1.868923 0.464630 24 6 0 4.970057 -1.517885 0.133910 25 6 0 3.902964 -0.695940 -1.909850 26 1 0 4.208301 0.222965 2.328674 27 1 0 2.746784 1.177771 2.244254 28 1 0 1.523627 -0.831718 2.196835 29 1 0 3.019175 -1.730238 2.252970 30 1 0 4.604252 1.188084 0.247811 31 1 0 3.111520 2.209183 -1.147874 32 1 0 2.380467 2.495449 0.385876 33 1 0 -0.082721 -1.547546 1.118539 34 1 0 -0.554798 -2.329748 -0.367190 35 1 0 -3.140835 0.418155 2.281148 36 1 0 -1.613309 -0.428448 2.394756 37 1 0 -2.023748 2.471846 1.608814 38 1 0 -1.253613 1.828834 3.034360 39 1 0 0.593388 0.948769 1.812984 40 1 0 0.405784 2.628800 1.391866 41 1 0 -0.107258 3.275329 -1.082266 42 1 0 -1.668608 2.830633 -0.463207 43 1 0 -1.093629 2.128752 -1.984380 44 1 0 -5.527917 -0.079873 -1.540314 45 1 0 -5.513512 -0.299681 0.212405 46 1 0 -3.742120 -1.773482 -1.842710 47 1 0 -5.002174 -2.484866 -0.822602 48 1 0 5.030235 -1.599206 1.222498 49 1 0 5.900844 -1.040651 -0.195200 50 1 0 4.961890 -2.542134 -0.258140 51 1 0 3.093380 -0.214907 -2.447683 52 1 0 3.977945 -1.713511 -2.312109 53 1 0 4.820713 -0.163296 -2.186345 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4747058 0.1495865 0.1423771 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 2521.5541658046 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 = 2521.4742131854 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= 26766507. Iteration 1 A*A^-1 deviation from unit magnitude is 8.44D-15 for 2977. Iteration 1 A*A^-1 deviation from orthogonality is 3.79D-15 for 2975 781. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 2977. Iteration 1 A^-1*A deviation from orthogonality is 1.83D-15 for 2514 2166. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -1651.86896617 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0067 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -88.87466 -88.87279 -19.13232 -10.27867 -10.25907 Alpha occ. eigenvalues -- -10.22137 -10.21949 -10.21256 -10.21036 -10.19863 Alpha occ. eigenvalues -- -10.19663 -10.19088 -10.18942 -10.18339 -10.18241 Alpha occ. eigenvalues -- -10.18212 -10.18137 -10.17819 -10.17640 -10.17616 Alpha occ. eigenvalues -- -10.17423 -10.17124 -10.16194 -7.93639 -7.93431 Alpha occ. eigenvalues -- -5.90151 -5.89947 -5.89795 -5.89580 -5.89082 Alpha occ. eigenvalues -- -5.88882 -1.02544 -0.86841 -0.86131 -0.82984 Alpha occ. eigenvalues -- -0.78564 -0.77704 -0.75879 -0.75377 -0.73650 Alpha occ. eigenvalues -- -0.73167 -0.69972 -0.67293 -0.67212 -0.65669 Alpha occ. eigenvalues -- -0.64525 -0.61887 -0.60043 -0.58885 -0.57947 Alpha occ. eigenvalues -- -0.55309 -0.52164 -0.50482 -0.50089 -0.48537 Alpha occ. eigenvalues -- -0.48203 -0.47746 -0.46824 -0.45647 -0.45457 Alpha occ. eigenvalues -- -0.43994 -0.43641 -0.43434 -0.43124 -0.41934 Alpha occ. eigenvalues -- -0.41445 -0.40440 -0.39886 -0.39620 -0.39430 Alpha occ. eigenvalues -- -0.38934 -0.38676 -0.37715 -0.37167 -0.36736 Alpha occ. eigenvalues -- -0.36339 -0.35652 -0.35359 -0.34991 -0.34455 Alpha occ. eigenvalues -- -0.33686 -0.33399 -0.33166 -0.32376 -0.32035 Alpha occ. eigenvalues -- -0.31879 -0.31293 -0.30349 -0.30012 -0.29213 Alpha occ. eigenvalues -- -0.29046 -0.24002 -0.23325 -0.22780 -0.21986 Alpha virt. eigenvalues -- -0.02337 0.00556 0.01562 0.04764 0.06156 Alpha virt. eigenvalues -- 0.07163 0.07783 0.08199 0.10252 0.10711 Alpha virt. eigenvalues -- 0.11118 0.12153 0.12291 0.12733 0.13367 Alpha virt. eigenvalues -- 0.14095 0.14197 0.14356 0.14882 0.15388 Alpha virt. eigenvalues -- 0.15957 0.16252 0.16550 0.17292 0.17379 Alpha virt. eigenvalues -- 0.17959 0.18397 0.18595 0.18969 0.19398 Alpha virt. eigenvalues -- 0.19496 0.20150 0.20646 0.21270 0.21679 Alpha virt. eigenvalues -- 0.22061 0.22128 0.22320 0.23600 0.23647 Alpha virt. eigenvalues -- 0.24284 0.24565 0.24800 0.25010 0.26106 Alpha virt. eigenvalues -- 0.26269 0.26886 0.27815 0.28163 0.28411 Alpha virt. eigenvalues -- 0.30088 0.31123 0.31575 0.32993 0.34399 Alpha virt. eigenvalues -- 0.35762 0.37048 0.37303 0.38755 0.39605 Alpha virt. eigenvalues -- 0.41004 0.41808 0.43060 0.43867 0.44577 Alpha virt. eigenvalues -- 0.46295 0.46940 0.48807 0.49566 0.49943 Alpha virt. eigenvalues -- 0.51452 0.51684 0.52887 0.53277 0.53694 Alpha virt. eigenvalues -- 0.55833 0.56326 0.57108 0.58009 0.58158 Alpha virt. eigenvalues -- 0.58982 0.59628 0.59969 0.61074 0.61235 Alpha virt. eigenvalues -- 0.61882 0.62976 0.63186 0.64242 0.64943 Alpha virt. eigenvalues -- 0.65787 0.66641 0.67041 0.67137 0.68963 Alpha virt. eigenvalues -- 0.69698 0.70236 0.70720 0.71060 0.71509 Alpha virt. eigenvalues -- 0.72942 0.73187 0.74171 0.75046 0.76474 Alpha virt. eigenvalues -- 0.76811 0.77782 0.78697 0.79703 0.80451 Alpha virt. eigenvalues -- 0.81002 0.81970 0.82778 0.83241 0.83489 Alpha virt. eigenvalues -- 0.83613 0.84183 0.84425 0.85000 0.85561 Alpha virt. eigenvalues -- 0.86025 0.86522 0.86802 0.87323 0.87556 Alpha virt. eigenvalues -- 0.88224 0.88658 0.89070 0.89204 0.90111 Alpha virt. eigenvalues -- 0.90508 0.90732 0.91143 0.91531 0.92292 Alpha virt. eigenvalues -- 0.93083 0.93671 0.93769 0.94344 0.94549 Alpha virt. eigenvalues -- 0.95351 0.96341 0.96629 0.97157 0.97499 Alpha virt. eigenvalues -- 0.98000 0.98232 0.99266 0.99488 1.00814 Alpha virt. eigenvalues -- 1.01456 1.02238 1.02759 1.03175 1.04264 Alpha virt. eigenvalues -- 1.05196 1.05452 1.06355 1.07563 1.08136 Alpha virt. eigenvalues -- 1.11093 1.11277 1.13056 1.14037 1.15071 Alpha virt. eigenvalues -- 1.18379 1.19451 1.21194 1.22623 1.23192 Alpha virt. eigenvalues -- 1.25986 1.28315 1.28670 1.30632 1.31368 Alpha virt. eigenvalues -- 1.32013 1.34518 1.36248 1.38853 1.42011 Alpha virt. eigenvalues -- 1.42546 1.43405 1.45129 1.45392 1.45824 Alpha virt. eigenvalues -- 1.46809 1.49837 1.51486 1.52320 1.53367 Alpha virt. eigenvalues -- 1.53933 1.56119 1.57354 1.58247 1.60783 Alpha virt. eigenvalues -- 1.61821 1.63402 1.63614 1.64892 1.66838 Alpha virt. eigenvalues -- 1.67894 1.68938 1.70280 1.71695 1.72826 Alpha virt. eigenvalues -- 1.73828 1.74726 1.75685 1.76507 1.77641 Alpha virt. eigenvalues -- 1.78088 1.78731 1.80746 1.81484 1.81869 Alpha virt. eigenvalues -- 1.82513 1.83529 1.84595 1.84817 1.86190 Alpha virt. eigenvalues -- 1.86569 1.88005 1.88104 1.89026 1.90264 Alpha virt. eigenvalues -- 1.90610 1.91111 1.92302 1.92681 1.93298 Alpha virt. eigenvalues -- 1.93784 1.94527 1.95408 1.97618 1.98331 Alpha virt. eigenvalues -- 1.98992 2.00306 2.00469 2.01192 2.02378 Alpha virt. eigenvalues -- 2.03555 2.04722 2.05044 2.05694 2.06086 Alpha virt. eigenvalues -- 2.06480 2.07070 2.08100 2.08618 2.09512 Alpha virt. eigenvalues -- 2.10232 2.11381 2.12235 2.12877 2.13480 Alpha virt. eigenvalues -- 2.14235 2.14435 2.15144 2.16037 2.16487 Alpha virt. eigenvalues -- 2.17919 2.18926 2.19141 2.19965 2.20484 Alpha virt. eigenvalues -- 2.21220 2.22497 2.23580 2.24558 2.25362 Alpha virt. eigenvalues -- 2.25675 2.25867 2.28619 2.29324 2.29948 Alpha virt. eigenvalues -- 2.30306 2.31576 2.32235 2.34123 2.34637 Alpha virt. eigenvalues -- 2.35506 2.37100 2.38238 2.39064 2.39793 Alpha virt. eigenvalues -- 2.40597 2.40937 2.41715 2.42734 2.43003 Alpha virt. eigenvalues -- 2.43915 2.45862 2.46716 2.47704 2.48483 Alpha virt. eigenvalues -- 2.49927 2.50704 2.51162 2.52117 2.53198 Alpha virt. eigenvalues -- 2.53519 2.54829 2.55345 2.57259 2.57369 Alpha virt. eigenvalues -- 2.58662 2.59793 2.60927 2.63148 2.64136 Alpha virt. eigenvalues -- 2.65090 2.66037 2.66725 2.67817 2.68133 Alpha virt. eigenvalues -- 2.69149 2.69475 2.70471 2.71804 2.71867 Alpha virt. eigenvalues -- 2.73284 2.74941 2.75249 2.76083 2.76620 Alpha virt. eigenvalues -- 2.77720 2.78864 2.79879 2.80413 2.81197 Alpha virt. eigenvalues -- 2.81594 2.82623 2.83886 2.84393 2.85059 Alpha virt. eigenvalues -- 2.85290 2.87492 2.87952 2.88144 2.88894 Alpha virt. eigenvalues -- 2.89928 2.91390 2.91564 2.92519 2.92829 Alpha virt. eigenvalues -- 2.93798 2.94851 2.96318 2.98986 3.01800 Alpha virt. eigenvalues -- 3.03135 3.04713 3.06313 3.08526 3.13359 Alpha virt. eigenvalues -- 3.20621 3.22531 3.23331 3.24992 3.25224 Alpha virt. eigenvalues -- 3.27521 3.30032 3.32372 3.34360 3.35184 Alpha virt. eigenvalues -- 3.37167 3.37259 3.39488 3.42793 3.43121 Alpha virt. eigenvalues -- 3.43457 3.44298 3.46367 3.46511 3.46970 Alpha virt. eigenvalues -- 3.47310 3.48654 3.49750 3.50386 3.51400 Alpha virt. eigenvalues -- 3.52244 3.55199 3.55854 3.58410 3.59617 Alpha virt. eigenvalues -- 3.94606 4.01580 4.13237 4.19265 4.27367 Alpha virt. eigenvalues -- 4.35664 4.36314 4.39225 4.45461 4.46193 Alpha virt. eigenvalues -- 4.52835 4.56179 4.57533 4.58052 4.63023 Alpha virt. eigenvalues -- 4.65884 4.71164 4.74092 4.76358 4.81273 Alpha virt. eigenvalues -- 4.85203 4.89780 4.94200 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.198144 2 C -0.230572 3 C -0.050661 4 C 0.113159 5 C 0.004761 6 C -0.250786 7 C 0.445114 8 O -0.511712 9 C -0.163857 10 H 0.094021 11 C -0.223833 12 C -0.023723 13 C -0.012190 14 C -0.304987 15 C -0.157763 16 C -0.201948 17 C -0.188318 18 C -0.321183 19 H 0.113031 20 S 0.087591 21 C -0.338499 22 C -0.336547 23 S 0.093009 24 C -0.315601 25 C -0.339897 26 H 0.098909 27 H 0.098555 28 H 0.105344 29 H 0.110898 30 H 0.092418 31 H 0.120926 32 H 0.115199 33 H 0.099774 34 H 0.126915 35 H 0.117150 36 H 0.113340 37 H 0.109436 38 H 0.103486 39 H 0.103768 40 H 0.100140 41 H 0.104594 42 H 0.118020 43 H 0.126541 44 H 0.152958 45 H 0.152728 46 H 0.156215 47 H 0.157375 48 H 0.101315 49 H 0.100924 50 H 0.108303 51 H 0.131358 52 H 0.096241 53 H 0.096705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000680 2 C -0.014329 3 C 0.041756 4 C 0.113159 5 C 0.004761 6 C -0.014662 7 C 0.445114 8 O -0.511712 9 C -0.069836 11 C 0.002856 12 C 0.089308 13 C -0.012190 14 C -0.304987 15 C 0.072728 16 C 0.010974 17 C 0.015590 18 C 0.027971 20 S 0.087591 21 C -0.032814 22 C -0.022957 23 S 0.093009 24 C -0.005058 25 C -0.015593 Electronic spatial extent (au): = 8379.4148 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3742 Y= 0.3806 Z= 2.5970 Tot= 2.6513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -138.7741 YY= -155.3227 ZZ= -159.6233 XY= 6.7401 XZ= 9.7091 YZ= 6.8992 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.4660 YY= -4.0827 ZZ= -8.3833 XY= 6.7401 XZ= 9.7091 YZ= 6.8992 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -67.2035 YYY= 17.9812 ZZZ= 17.2867 XYY= 3.9969 XXY= -23.4443 XXZ= -25.4724 XZZ= -13.4344 YZZ= -8.2772 YYZ= -7.3613 XYZ= -13.6572 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7473.9492 YYYY= -1878.0296 ZZZZ= -1462.6704 XXXY= 197.9328 XXXZ= 163.2798 YYYX= 49.8318 YYYZ= 10.7835 ZZZX= 34.9491 ZZZY= 24.4608 XXYY= -1651.3505 XXZZ= -1579.0759 YYZZ= -553.2157 XXYZ= 47.1858 YYXZ= 21.9924 ZZXY= -9.2215 N-N= 2.521474213185D+03 E-N=-8.917793848444D+03 KE= 1.640902214009D+03 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000341871 0.014531787 -0.005574756 2 6 -0.005138026 -0.003694497 -0.002126369 3 6 0.005588753 0.013775234 -0.011133374 4 6 0.000066401 -0.018120951 0.008733942 5 6 -0.005939892 0.001304283 0.002102572 6 6 0.007333086 0.001905458 0.019483527 7 6 -0.015928904 -0.009067837 0.016859573 8 8 0.005373627 0.007854996 -0.023933169 9 6 0.013263250 0.008414607 -0.001794190 10 1 -0.000043902 0.003236719 -0.001251005 11 6 -0.007723303 -0.003374239 -0.001790004 12 6 -0.005159317 0.000668005 0.008628108 13 6 0.003452755 -0.009240010 -0.000293580 14 6 -0.001243575 0.006779679 -0.004225193 15 6 -0.000425215 0.004748483 -0.008965844 16 6 0.004014839 0.000090677 0.000931812 17 6 -0.002047995 0.006763940 -0.002460814 18 6 0.004651509 -0.006089617 0.007215218 19 1 0.003733757 0.002760368 -0.003681983 20 16 0.011424694 0.005960187 0.010699947 21 6 0.004967997 -0.010195546 -0.005130079 22 6 -0.002687672 -0.006162900 0.005694910 23 16 -0.009564937 0.005270886 -0.004266581 24 6 0.001087956 0.007658283 -0.003702144 25 6 -0.000833299 -0.007862460 0.002756192 26 1 0.002492083 -0.000092182 0.001509529 27 1 0.000480137 -0.000507918 0.002235052 28 1 -0.001334112 -0.004767653 0.001359991 29 1 -0.000706086 -0.000890051 -0.000472990 30 1 0.002639019 -0.002470999 0.003194574 31 1 -0.001943066 -0.005334931 -0.000410816 32 1 -0.005439833 0.000906636 -0.005018396 33 1 0.000774534 0.000760972 -0.000154630 34 1 0.008379649 -0.004467967 -0.004591171 35 1 -0.003153307 -0.001892916 0.005235589 36 1 -0.002570704 -0.001850440 0.002693531 37 1 0.000195441 -0.001541814 0.001520496 38 1 -0.000404951 -0.000676350 0.000599753 39 1 -0.004895082 0.002565552 -0.000196050 40 1 -0.000590308 -0.000454661 0.002427545 41 1 -0.003175622 0.000981303 -0.001333862 42 1 -0.003146932 -0.001717260 -0.002417454 43 1 -0.000887206 0.002544061 -0.002700820 44 1 0.002861708 0.002664640 0.002421106 45 1 -0.003470356 -0.001029545 0.001053147 46 1 0.002377853 -0.001040281 -0.000381806 47 1 -0.002339292 0.001906045 -0.002601884 48 1 0.001044897 -0.000986196 -0.000488570 49 1 0.000111728 -0.000789970 0.000462670 50 1 0.002865600 -0.001171364 0.000649145 51 1 0.004545424 -0.001731122 -0.003619397 52 1 -0.000941982 0.001942791 -0.001059267 53 1 -0.001649951 0.001226086 -0.002691731 ------------------------------------------------------------------- Cartesian Forces: Max 0.023933169 RMS 0.005637470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025494606 RMS 0.003160681 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 0.00252 0.00291 0.00313 Eigenvalues --- 0.00355 0.00431 0.00462 0.00487 0.00581 Eigenvalues --- 0.00944 0.00971 0.01253 0.01402 0.01663 Eigenvalues --- 0.01749 0.02034 0.02272 0.02671 0.03064 Eigenvalues --- 0.03216 0.03513 0.03709 0.03809 0.03842 Eigenvalues --- 0.04136 0.04203 0.04251 0.04285 0.04588 Eigenvalues --- 0.04707 0.04793 0.04884 0.04953 0.05007 Eigenvalues --- 0.05046 0.05048 0.05078 0.05082 0.05342 Eigenvalues --- 0.05390 0.05423 0.05430 0.05463 0.05501 Eigenvalues --- 0.05722 0.05882 0.05968 0.06147 0.06357 Eigenvalues --- 0.06468 0.06698 0.07186 0.07293 0.07539 Eigenvalues --- 0.07650 0.07909 0.08123 0.08423 0.08562 Eigenvalues --- 0.08586 0.08702 0.09225 0.09549 0.09742 Eigenvalues --- 0.10018 0.10141 0.10585 0.10782 0.10802 Eigenvalues --- 0.10962 0.11050 0.11537 0.11894 0.12244 Eigenvalues --- 0.12556 0.13600 0.14672 0.14959 0.15790 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16059 Eigenvalues --- 0.18166 0.18664 0.19583 0.20178 0.20595 Eigenvalues --- 0.20710 0.21486 0.21731 0.23596 0.23860 Eigenvalues --- 0.24337 0.24418 0.24731 0.25003 0.25624 Eigenvalues --- 0.25631 0.26164 0.26486 0.26657 0.26684 Eigenvalues --- 0.27311 0.27501 0.27518 0.28515 0.28568 Eigenvalues --- 0.28813 0.28887 0.28970 0.30112 0.30242 Eigenvalues --- 0.31786 0.33596 0.33612 0.33795 0.33816 Eigenvalues --- 0.33827 0.33849 0.33987 0.34003 0.34043 Eigenvalues --- 0.34044 0.34048 0.34064 0.34066 0.34067 Eigenvalues --- 0.34087 0.34137 0.34145 0.34206 0.34284 Eigenvalues --- 0.34290 0.34337 0.34353 0.34377 0.34436 Eigenvalues --- 0.34514 0.34794 0.34821 0.34993 0.35381 Eigenvalues --- 0.35459 0.54005 0.86527 RFO step: Lambda=-2.09806902D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09009569 RMS(Int)= 0.00155383 Iteration 2 RMS(Cart)= 0.00347639 RMS(Int)= 0.00041500 Iteration 3 RMS(Cart)= 0.00000453 RMS(Int)= 0.00041499 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00041499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89073 0.01556 0.00000 0.05392 0.05362 2.94435 R2 2.92314 0.00366 0.00000 0.01695 0.01712 2.94026 R3 2.07326 -0.00153 0.00000 -0.00422 -0.00422 2.06903 R4 2.06698 -0.00083 0.00000 -0.00227 -0.00227 2.06471 R5 2.85787 0.00228 0.00000 0.00468 0.00436 2.86224 R6 2.05686 0.00139 0.00000 0.00374 0.00374 2.06060 R7 2.07087 0.00048 0.00000 0.00132 0.00132 2.07219 R8 2.94832 0.00042 0.00000 0.00244 0.00216 2.95048 R9 2.95918 -0.00307 0.00000 -0.00802 -0.00781 2.95137 R10 2.07586 -0.00085 0.00000 -0.00238 -0.00238 2.07349 R11 2.88188 0.00035 0.00000 0.00372 0.00420 2.88608 R12 2.54093 -0.00592 0.00000 -0.00840 -0.00891 2.53202 R13 2.93242 -0.00074 0.00000 -0.00251 -0.00251 2.92991 R14 2.90239 -0.00293 0.00000 -0.00945 -0.00945 2.89294 R15 2.91846 0.00018 0.00000 -0.00369 -0.00332 2.91513 R16 2.08017 -0.00275 0.00000 -0.00771 -0.00771 2.07246 R17 2.06853 -0.00037 0.00000 -0.00102 -0.00102 2.06751 R18 2.34576 -0.02549 0.00000 -0.02877 -0.02877 2.31699 R19 2.94561 -0.00239 0.00000 -0.01163 -0.01227 2.93334 R20 2.06010 -0.00219 0.00000 -0.00592 -0.00592 2.05418 R21 2.83380 0.00051 0.00000 0.00407 0.00454 2.83834 R22 2.99972 -0.01012 0.00000 -0.04231 -0.04231 2.95741 R23 2.06471 0.00024 0.00000 0.00065 0.00065 2.06535 R24 2.07222 -0.00200 0.00000 -0.00552 -0.00552 2.06670 R25 3.05001 -0.01137 0.00000 -0.05817 -0.05801 2.99200 R26 3.00461 -0.00761 0.00000 -0.03064 -0.03067 2.97393 R27 2.07990 -0.00451 0.00000 -0.01264 -0.01264 2.06726 R28 2.90216 0.00148 0.00000 0.00423 0.00423 2.90639 R29 2.95172 -0.00077 0.00000 -0.00268 -0.00268 2.94904 R30 2.92037 -0.00119 0.00000 -0.00310 -0.00310 2.91728 R31 3.52595 0.00935 0.00000 0.03482 0.03490 3.56085 R32 3.53903 0.00424 0.00000 0.01418 0.01423 3.55326 R33 2.88570 0.00210 0.00000 0.00962 0.00976 2.89546 R34 2.07678 -0.00369 0.00000 -0.01028 -0.01028 2.06650 R35 2.07642 0.00045 0.00000 0.00127 0.00127 2.07769 R36 2.89044 0.00185 0.00000 0.00755 0.00759 2.89803 R37 2.06843 0.00094 0.00000 0.00259 0.00259 2.07102 R38 2.07353 -0.00088 0.00000 -0.00243 -0.00243 2.07109 R39 2.05061 0.00532 0.00000 0.01419 0.01419 2.06481 R40 2.07250 -0.00054 0.00000 -0.00149 -0.00149 2.07101 R41 2.07622 -0.00134 0.00000 -0.00374 -0.00374 2.07248 R42 2.05966 0.00053 0.00000 0.00144 0.00144 2.06110 R43 2.07184 -0.00360 0.00000 -0.00996 -0.00996 2.06188 R44 3.41644 0.00847 0.00000 0.03257 0.03255 3.44900 R45 2.84896 0.00691 0.00000 0.02318 0.02311 2.87208 R46 2.06764 0.00083 0.00000 0.00228 0.00228 2.06993 R47 2.07100 -0.00138 0.00000 -0.00381 -0.00381 2.06719 R48 3.40497 0.00888 0.00000 0.03472 0.03465 3.43962 R49 2.06983 -0.00087 0.00000 -0.00239 -0.00239 2.06744 R50 2.06739 0.00030 0.00000 0.00081 0.00081 2.06820 R51 2.06600 -0.00006 0.00000 -0.00018 -0.00018 2.06582 R52 2.07219 -0.00034 0.00000 -0.00094 -0.00094 2.07125 R53 2.07255 -0.00172 0.00000 -0.00476 -0.00476 2.06780 R54 2.04936 0.00350 0.00000 0.00933 0.00933 2.05869 R55 2.07258 -0.00026 0.00000 -0.00073 -0.00073 2.07185 R56 2.07218 -0.00078 0.00000 -0.00216 -0.00216 2.07002 A1 1.84033 -0.00448 0.00000 -0.01284 -0.01273 1.82760 A2 1.91416 0.00424 0.00000 0.02984 0.02995 1.94411 A3 1.96521 0.00061 0.00000 -0.00132 -0.00191 1.96330 A4 1.92697 0.00019 0.00000 -0.00102 -0.00112 1.92585 A5 1.97111 0.00037 0.00000 -0.01623 -0.01629 1.95482 A6 1.84710 -0.00065 0.00000 0.00326 0.00316 1.85026 A7 1.79042 0.00160 0.00000 0.00624 0.00601 1.79643 A8 1.95000 0.00279 0.00000 0.02348 0.02347 1.97347 A9 1.93349 -0.00017 0.00000 0.00828 0.00838 1.94188 A10 2.01675 -0.00437 0.00000 -0.03583 -0.03589 1.98086 A11 1.92281 0.00033 0.00000 0.00132 0.00140 1.92420 A12 1.85179 -0.00011 0.00000 -0.00213 -0.00256 1.84923 A13 1.80348 0.00052 0.00000 -0.00960 -0.00947 1.79402 A14 1.93081 0.00468 0.00000 0.02845 0.02817 1.95898 A15 1.88575 0.00062 0.00000 0.03524 0.03475 1.92050 A16 2.05827 -0.00807 0.00000 -0.05411 -0.05448 2.00378 A17 1.91887 0.00247 0.00000 0.01286 0.01284 1.93171 A18 1.86136 0.00041 0.00000 -0.00472 -0.00568 1.85568 A19 1.87302 -0.00272 0.00000 -0.01701 -0.01688 1.85614 A20 2.19920 0.00161 0.00000 0.00824 0.00753 2.20672 A21 2.15182 0.00124 0.00000 0.00988 0.01041 2.16223 A22 1.65457 0.00423 0.00000 0.01841 0.01799 1.67256 A23 1.95896 -0.00500 0.00000 -0.03192 -0.03159 1.92737 A24 1.99023 -0.00085 0.00000 -0.00316 -0.00315 1.98708 A25 1.93860 0.00171 0.00000 0.02495 0.02540 1.96400 A26 2.09263 -0.00693 0.00000 -0.04970 -0.04958 2.04304 A27 1.83056 0.00584 0.00000 0.03551 0.03561 1.86617 A28 2.13658 -0.00028 0.00000 -0.01331 -0.01407 2.12251 A29 1.84735 0.00386 0.00000 0.04049 0.04150 1.88885 A30 1.92686 -0.00578 0.00000 -0.04997 -0.05116 1.87570 A31 1.81175 -0.00261 0.00000 -0.00319 -0.00386 1.80789 A32 1.90313 0.00296 0.00000 0.00253 0.00152 1.90465 A33 1.80484 0.00283 0.00000 0.04048 0.04118 1.84602 A34 2.07076 0.00255 0.00000 0.00784 0.00593 2.07669 A35 2.15126 0.00112 0.00000 -0.00284 -0.00378 2.14748 A36 2.05174 -0.00409 0.00000 -0.01743 -0.01864 2.03311 A37 2.08901 -0.00429 0.00000 -0.02292 -0.02341 2.06561 A38 2.18060 0.00317 0.00000 0.01992 0.02005 2.20066 A39 1.99440 0.00146 0.00000 0.00974 0.00942 2.00382 A40 2.02988 -0.00675 0.00000 -0.04678 -0.04772 1.98216 A41 1.93543 0.00057 0.00000 0.00022 0.00000 1.93543 A42 1.82204 0.01067 0.00000 0.08612 0.08546 1.90750 A43 1.91875 0.00300 0.00000 0.00190 0.00148 1.92023 A44 1.90232 -0.00656 0.00000 -0.03894 -0.03740 1.86492 A45 1.84370 -0.00034 0.00000 0.00465 0.00362 1.84732 A46 2.00089 0.00206 0.00000 -0.01443 -0.01459 1.98630 A47 1.90423 -0.00307 0.00000 0.00377 0.00446 1.90868 A48 1.83172 0.00308 0.00000 0.04178 0.04118 1.87290 A49 1.96759 0.00087 0.00000 -0.00861 -0.00941 1.95818 A50 1.86531 -0.00271 0.00000 -0.01696 -0.01630 1.84901 A51 1.88534 -0.00014 0.00000 -0.00175 -0.00218 1.88316 A52 1.94146 0.00084 0.00000 -0.01731 -0.01745 1.92400 A53 2.02320 -0.00338 0.00000 -0.01369 -0.01444 2.00877 A54 1.73396 0.00136 0.00000 0.01799 0.01839 1.75235 A55 1.92531 0.00245 0.00000 0.00853 0.00869 1.93400 A56 1.96417 -0.00521 0.00000 -0.02556 -0.02578 1.93839 A57 1.86769 0.00349 0.00000 0.03092 0.03107 1.89875 A58 1.93687 0.00156 0.00000 -0.00509 -0.00507 1.93180 A59 1.95517 -0.00451 0.00000 -0.02972 -0.02953 1.92564 A60 1.98682 -0.00153 0.00000 -0.00998 -0.00997 1.97686 A61 1.90753 0.00242 0.00000 0.02482 0.02449 1.93202 A62 1.83507 -0.00075 0.00000 0.00725 0.00715 1.84222 A63 1.83556 0.00325 0.00000 0.01735 0.01694 1.85249 A64 2.00075 -0.00332 0.00000 -0.01322 -0.01345 1.98730 A65 1.93959 -0.00268 0.00000 -0.03083 -0.03063 1.90896 A66 1.91666 -0.00127 0.00000 -0.01724 -0.01704 1.89961 A67 1.89258 0.00365 0.00000 0.02568 0.02526 1.91785 A68 1.86378 0.00381 0.00000 0.02955 0.02946 1.89324 A69 1.84238 0.00035 0.00000 0.01050 0.00948 1.85185 A70 1.96781 0.00055 0.00000 -0.00277 -0.00278 1.96503 A71 1.92344 -0.00136 0.00000 -0.00959 -0.00969 1.91375 A72 1.89732 0.00028 0.00000 0.00275 0.00281 1.90013 A73 1.93467 -0.00002 0.00000 -0.00259 -0.00267 1.93200 A74 1.89646 -0.00007 0.00000 0.00513 0.00514 1.90159 A75 1.83907 0.00066 0.00000 0.00821 0.00823 1.84729 A76 1.99057 -0.00414 0.00000 -0.02411 -0.02426 1.96631 A77 1.92416 0.00002 0.00000 -0.00011 0.00005 1.92421 A78 1.93269 -0.00012 0.00000 -0.01116 -0.01101 1.92168 A79 1.87216 0.00296 0.00000 0.01901 0.01894 1.89111 A80 1.88843 0.00200 0.00000 0.01465 0.01440 1.90283 A81 1.84946 -0.00035 0.00000 0.00481 0.00455 1.85401 A82 1.93389 -0.00339 0.00000 -0.01708 -0.01717 1.91672 A83 1.99369 -0.00418 0.00000 -0.02411 -0.02425 1.96943 A84 1.94334 -0.00022 0.00000 -0.00188 -0.00193 1.94140 A85 1.83427 0.00425 0.00000 0.02463 0.02446 1.85873 A86 1.86224 0.00218 0.00000 0.01400 0.01400 1.87624 A87 1.88879 0.00206 0.00000 0.00855 0.00846 1.89725 A88 1.73152 -0.00157 0.00000 -0.00939 -0.00928 1.72225 A89 1.87924 -0.00132 0.00000 -0.00367 -0.00380 1.87543 A90 1.91251 -0.00200 0.00000 -0.02428 -0.02416 1.88835 A91 1.90660 0.00239 0.00000 0.01833 0.01837 1.92496 A92 1.93626 0.00266 0.00000 0.01683 0.01685 1.95310 A93 1.95238 -0.00271 0.00000 -0.01964 -0.01956 1.93282 A94 1.87674 0.00097 0.00000 0.01205 0.01216 1.88891 A95 1.84875 0.00276 0.00000 0.01499 0.01486 1.86361 A96 1.95810 -0.00329 0.00000 -0.02009 -0.02003 1.93807 A97 1.93739 0.00196 0.00000 0.01429 0.01442 1.95181 A98 1.91812 0.00027 0.00000 0.00740 0.00753 1.92564 A99 1.91785 -0.00282 0.00000 -0.02421 -0.02421 1.89364 A100 1.88376 0.00103 0.00000 0.00697 0.00702 1.89078 A101 1.70305 -0.00214 0.00000 -0.00700 -0.00702 1.69602 A102 1.99684 -0.00119 0.00000 -0.00507 -0.00511 1.99173 A103 1.92950 0.00018 0.00000 0.00185 0.00183 1.93133 A104 1.92995 -0.00335 0.00000 -0.02084 -0.02091 1.90904 A105 1.85927 0.00120 0.00000 0.01078 0.01079 1.87006 A106 1.86176 0.00236 0.00000 0.01165 0.01157 1.87333 A107 1.88124 0.00115 0.00000 0.00341 0.00337 1.88460 A108 2.00684 -0.00538 0.00000 -0.02799 -0.02814 1.97870 A109 1.93222 -0.00028 0.00000 0.00008 0.00009 1.93232 A110 1.92758 -0.00298 0.00000 -0.01981 -0.02003 1.90755 A111 1.85530 0.00403 0.00000 0.02813 0.02820 1.88349 A112 1.85906 0.00423 0.00000 0.02067 0.02031 1.87937 A113 1.87651 0.00111 0.00000 0.00268 0.00262 1.87914 D1 0.00452 -0.00079 0.00000 -0.00102 -0.00132 0.00320 D2 -2.16632 0.00194 0.00000 0.02546 0.02546 -2.14085 D3 2.05620 0.00040 0.00000 0.00763 0.00748 2.06368 D4 -2.07028 -0.00067 0.00000 -0.00792 -0.00810 -2.07839 D5 2.04207 0.00206 0.00000 0.01856 0.01868 2.06075 D6 -0.01861 0.00051 0.00000 0.00073 0.00070 -0.01791 D7 2.16116 -0.00302 0.00000 -0.03075 -0.03098 2.13018 D8 -0.00967 -0.00029 0.00000 -0.00426 -0.00420 -0.01387 D9 -2.07034 -0.00183 0.00000 -0.02209 -0.02218 -2.09253 D10 -0.53669 0.00099 0.00000 -0.00266 -0.00252 -0.53920 D11 1.68204 -0.00576 0.00000 -0.05818 -0.05887 1.62317 D12 -2.56964 -0.00233 0.00000 -0.02768 -0.02765 -2.59729 D13 1.52956 0.00355 0.00000 0.02483 0.02507 1.55462 D14 -2.53490 -0.00321 0.00000 -0.03070 -0.03129 -2.56619 D15 -0.50339 0.00022 0.00000 -0.00020 -0.00007 -0.50346 D16 -2.68959 0.00309 0.00000 0.01771 0.01785 -2.67173 D17 -0.47086 -0.00366 0.00000 -0.03781 -0.03850 -0.50936 D18 1.56065 -0.00023 0.00000 -0.00731 -0.00728 1.55337 D19 0.55431 -0.00024 0.00000 0.00252 0.00278 0.55709 D20 -2.23118 -0.00073 0.00000 -0.00191 -0.00163 -2.23281 D21 2.68031 0.00191 0.00000 0.01601 0.01587 2.69619 D22 -0.10518 0.00142 0.00000 0.01158 0.01147 -0.09371 D23 -1.50495 -0.00105 0.00000 -0.01097 -0.01083 -1.51578 D24 1.99275 -0.00154 0.00000 -0.01541 -0.01524 1.97751 D25 0.82036 0.00262 0.00000 0.01872 0.01879 0.83916 D26 -1.18848 0.00005 0.00000 -0.00911 -0.00884 -1.19732 D27 3.01621 -0.00330 0.00000 -0.02976 -0.02975 2.98646 D28 -1.31542 0.00116 0.00000 0.02289 0.02220 -1.29322 D29 2.95892 -0.00141 0.00000 -0.00495 -0.00543 2.95349 D30 0.88043 -0.00476 0.00000 -0.02560 -0.02634 0.85408 D31 2.82973 0.00466 0.00000 0.05983 0.05958 2.88931 D32 0.82088 0.00209 0.00000 0.03199 0.03195 0.85283 D33 -1.25761 -0.00125 0.00000 0.01134 0.01104 -1.24658 D34 -1.51701 0.00269 0.00000 0.07634 0.07517 -1.44184 D35 2.70145 0.00305 0.00000 0.05412 0.05357 2.75502 D36 0.75942 0.00040 0.00000 0.00909 0.00940 0.76882 D37 0.55264 0.00138 0.00000 0.04767 0.04588 0.59853 D38 -1.51208 0.00174 0.00000 0.02545 0.02428 -1.48780 D39 2.82908 -0.00091 0.00000 -0.01958 -0.01989 2.80919 D40 2.71960 -0.00077 0.00000 0.02194 0.02103 2.74064 D41 0.65488 -0.00041 0.00000 -0.00027 -0.00057 0.65431 D42 -1.28715 -0.00306 0.00000 -0.04531 -0.04474 -1.33189 D43 -0.85597 -0.00116 0.00000 -0.01511 -0.01547 -0.87144 D44 1.16976 -0.00422 0.00000 -0.03479 -0.03451 1.13525 D45 -2.97328 -0.00007 0.00000 -0.00226 -0.00251 -2.97578 D46 1.94147 -0.00056 0.00000 -0.01101 -0.01172 1.92975 D47 -2.31598 -0.00363 0.00000 -0.03070 -0.03076 -2.34673 D48 -0.17583 0.00053 0.00000 0.00184 0.00124 -0.17458 D49 3.02341 -0.00094 0.00000 -0.02496 -0.02545 2.99797 D50 0.10331 -0.00305 0.00000 -0.06429 -0.06413 0.03918 D51 0.29133 -0.00079 0.00000 -0.02502 -0.02541 0.26593 D52 -2.62877 -0.00290 0.00000 -0.06435 -0.06409 -2.69286 D53 0.93088 0.00161 0.00000 0.01356 0.01339 0.94427 D54 -1.16792 0.00074 0.00000 0.00170 0.00156 -1.16636 D55 3.03326 0.00134 0.00000 0.00961 0.00947 3.04273 D56 -0.89719 -0.00181 0.00000 -0.00533 -0.00467 -0.90187 D57 -2.99600 -0.00268 0.00000 -0.01719 -0.01650 -3.01249 D58 1.20518 -0.00208 0.00000 -0.00928 -0.00858 1.19659 D59 3.10082 0.00150 0.00000 0.01449 0.01394 3.11475 D60 1.00201 0.00064 0.00000 0.00263 0.00211 1.00413 D61 -1.08000 0.00124 0.00000 0.01055 0.01003 -1.06997 D62 -1.04078 -0.00017 0.00000 0.01471 0.01467 -1.02611 D63 3.13969 -0.00141 0.00000 -0.00234 -0.00225 3.13745 D64 1.06334 -0.00070 0.00000 0.00691 0.00706 1.07039 D65 0.90051 0.00002 0.00000 0.00220 0.00234 0.90285 D66 -1.20221 -0.00122 0.00000 -0.01486 -0.01457 -1.21677 D67 3.00462 -0.00052 0.00000 -0.00560 -0.00527 2.99936 D68 3.09247 0.00249 0.00000 0.03154 0.03112 3.12358 D69 0.98975 0.00125 0.00000 0.01449 0.01420 1.00396 D70 -1.08660 0.00195 0.00000 0.02374 0.02350 -1.06310 D71 -1.56770 -0.00510 0.00000 -0.11964 -0.12064 -1.68834 D72 1.72475 -0.00142 0.00000 -0.01935 -0.02017 1.70458 D73 0.51417 -0.00234 0.00000 -0.07642 -0.07725 0.43692 D74 -2.47657 0.00134 0.00000 0.02387 0.02323 -2.45334 D75 2.42917 0.00080 0.00000 -0.03133 -0.03194 2.39722 D76 -0.56157 0.00448 0.00000 0.06896 0.06853 -0.49304 D77 -2.31086 -0.00614 0.00000 -0.12371 -0.12372 -2.43458 D78 -0.09285 -0.00483 0.00000 -0.13908 -0.13893 -0.23178 D79 1.90003 -0.00123 0.00000 -0.09710 -0.09694 1.80309 D80 0.98005 -0.00303 0.00000 -0.02647 -0.02753 0.95253 D81 -3.08512 -0.00172 0.00000 -0.04184 -0.04274 -3.12786 D82 -1.09224 0.00188 0.00000 0.00014 -0.00074 -1.09299 D83 1.78469 0.00220 0.00000 0.00672 0.00716 1.79185 D84 -0.42437 0.00317 0.00000 0.04325 0.04337 -0.38099 D85 -2.40212 -0.00231 0.00000 -0.00755 -0.00886 -2.41098 D86 -1.14600 0.00085 0.00000 -0.02693 -0.02657 -1.17257 D87 2.92813 0.00183 0.00000 0.00960 0.00965 2.93778 D88 0.95038 -0.00365 0.00000 -0.04121 -0.04258 0.90780 D89 -0.83017 0.00255 0.00000 0.03029 0.02957 -0.80060 D90 -3.05559 0.00233 0.00000 0.05013 0.04983 -3.00576 D91 1.21080 0.00234 0.00000 0.02904 0.02831 1.23911 D92 1.38718 0.00044 0.00000 -0.00642 -0.00676 1.38043 D93 -0.83824 0.00022 0.00000 0.01343 0.01350 -0.82473 D94 -2.85504 0.00022 0.00000 -0.00766 -0.00802 -2.86305 D95 -2.88284 -0.00201 0.00000 -0.02178 -0.02229 -2.90513 D96 1.17492 -0.00222 0.00000 -0.00193 -0.00203 1.17289 D97 -0.84188 -0.00222 0.00000 -0.02302 -0.02355 -0.86543 D98 0.96115 0.00250 0.00000 0.03729 0.03592 0.99707 D99 -1.30926 0.00436 0.00000 0.06275 0.06211 -1.24715 D100 2.88948 0.00168 0.00000 0.03456 0.03402 2.92350 D101 -3.12927 0.00074 0.00000 0.02290 0.02208 -3.10719 D102 0.88350 0.00259 0.00000 0.04836 0.04827 0.93176 D103 -1.20094 -0.00008 0.00000 0.02017 0.02018 -1.18076 D104 -1.06051 -0.00067 0.00000 0.00493 0.00403 -1.05648 D105 2.95226 0.00119 0.00000 0.03039 0.03022 2.98248 D106 0.86782 -0.00148 0.00000 0.00220 0.00213 0.86995 D107 1.38338 -0.00185 0.00000 -0.06696 -0.06676 1.31662 D108 -2.76241 -0.00081 0.00000 -0.05972 -0.05964 -2.82205 D109 -0.68261 -0.00096 0.00000 -0.06593 -0.06570 -0.74831 D110 -0.86071 -0.00278 0.00000 -0.04409 -0.04378 -0.90449 D111 1.27669 -0.00174 0.00000 -0.03684 -0.03666 1.24003 D112 -2.92670 -0.00189 0.00000 -0.04306 -0.04273 -2.96942 D113 -2.91773 0.00013 0.00000 -0.01695 -0.01701 -2.93475 D114 -0.78034 0.00117 0.00000 -0.00971 -0.00989 -0.79023 D115 1.29947 0.00103 0.00000 -0.01593 -0.01596 1.28351 D116 3.14060 -0.00061 0.00000 0.00597 0.00627 -3.13631 D117 -1.03536 0.00037 0.00000 0.01380 0.01400 -1.02136 D118 1.00570 -0.00013 0.00000 0.01287 0.01298 1.01868 D119 -0.91654 -0.00008 0.00000 -0.02201 -0.02212 -0.93865 D120 1.19069 0.00090 0.00000 -0.01418 -0.01438 1.17630 D121 -3.05143 0.00040 0.00000 -0.01511 -0.01541 -3.06684 D122 1.22548 -0.00276 0.00000 -0.02848 -0.02835 1.19713 D123 -2.95048 -0.00178 0.00000 -0.02066 -0.02062 -2.97109 D124 -0.90942 -0.00228 0.00000 -0.02158 -0.02164 -0.93106 D125 -0.79590 -0.00010 0.00000 -0.03141 -0.03155 -0.82745 D126 -2.86338 -0.00031 0.00000 -0.03457 -0.03477 -2.89815 D127 1.27383 0.00029 0.00000 -0.02622 -0.02643 1.24740 D128 -2.85122 0.00029 0.00000 -0.01106 -0.01106 -2.86228 D129 1.36449 0.00007 0.00000 -0.01422 -0.01429 1.35021 D130 -0.78149 0.00067 0.00000 -0.00587 -0.00594 -0.78743 D131 1.31432 -0.00192 0.00000 -0.02683 -0.02655 1.28777 D132 -0.75315 -0.00214 0.00000 -0.02999 -0.02978 -0.78293 D133 -2.89913 -0.00154 0.00000 -0.02164 -0.02144 -2.92057 D134 0.87713 0.00073 0.00000 0.02270 0.02269 0.89982 D135 3.03058 0.00093 0.00000 0.02221 0.02220 3.05277 D136 -1.22069 -0.00100 0.00000 0.00623 0.00630 -1.21439 D137 -1.28767 0.00371 0.00000 0.04654 0.04668 -1.24099 D138 0.86577 0.00391 0.00000 0.04605 0.04619 0.91196 D139 2.89770 0.00198 0.00000 0.03007 0.03029 2.92799 D140 3.03282 -0.00071 0.00000 0.01223 0.01218 3.04500 D141 -1.09693 -0.00051 0.00000 0.01175 0.01169 -1.08523 D142 0.93500 -0.00244 0.00000 -0.00424 -0.00421 0.93079 D143 2.22874 -0.00069 0.00000 0.00642 0.00648 2.23522 D144 -1.90044 -0.00006 0.00000 -0.00272 -0.00313 -1.90357 D145 0.06193 0.00173 0.00000 0.02497 0.02521 0.08715 D146 -1.77328 0.00186 0.00000 0.00065 0.00064 -1.77265 D147 2.38644 0.00134 0.00000 0.00789 0.00793 2.39437 D148 0.37335 -0.00244 0.00000 -0.03046 -0.03053 0.34283 D149 -0.91262 -0.00057 0.00000 -0.00649 -0.00652 -0.91914 D150 1.25925 -0.00123 0.00000 -0.01922 -0.01926 1.23999 D151 -3.01657 -0.00103 0.00000 -0.01307 -0.01314 -3.02971 D152 -3.09104 0.00248 0.00000 0.02341 0.02378 -3.06725 D153 -0.91917 0.00182 0.00000 0.01069 0.01104 -0.90812 D154 1.08820 0.00202 0.00000 0.01684 0.01716 1.10536 D155 1.21428 -0.00153 0.00000 -0.01541 -0.01566 1.19862 D156 -2.89703 -0.00220 0.00000 -0.02813 -0.02840 -2.92543 D157 -0.88967 -0.00199 0.00000 -0.02198 -0.02228 -0.91195 D158 0.93776 -0.00068 0.00000 -0.00258 -0.00273 0.93503 D159 -1.19821 -0.00016 0.00000 -0.00054 -0.00047 -1.19868 D160 3.09674 -0.00219 0.00000 -0.02269 -0.02290 3.07385 D161 -1.22793 0.00072 0.00000 0.01407 0.01400 -1.21394 D162 2.91927 0.00124 0.00000 0.01611 0.01626 2.93553 D163 0.93105 -0.00079 0.00000 -0.00603 -0.00617 0.92488 D164 3.04221 -0.00002 0.00000 0.00263 0.00256 3.04477 D165 0.90623 0.00050 0.00000 0.00467 0.00482 0.91105 D166 -1.08199 -0.00153 0.00000 -0.01748 -0.01761 -1.09961 D167 -0.59337 0.00000 0.00000 -0.00958 -0.00952 -0.60290 D168 -2.70100 -0.00127 0.00000 -0.01360 -0.01370 -2.71470 D169 1.53032 -0.00268 0.00000 -0.02480 -0.02481 1.50551 D170 0.91103 0.00000 0.00000 -0.00302 -0.00307 0.90796 D171 -1.18183 -0.00023 0.00000 -0.01022 -0.01016 -1.19200 D172 2.99213 -0.00067 0.00000 -0.01535 -0.01529 2.97684 D173 3.00368 -0.00170 0.00000 -0.02507 -0.02516 2.97852 D174 0.91081 -0.00193 0.00000 -0.03227 -0.03226 0.87856 D175 -1.19841 -0.00236 0.00000 -0.03740 -0.03739 -1.23579 D176 -1.18393 -0.00046 0.00000 -0.01147 -0.01156 -1.19549 D177 3.00639 -0.00070 0.00000 -0.01867 -0.01865 2.98774 D178 0.89717 -0.00113 0.00000 -0.02380 -0.02378 0.87339 D179 -0.79168 0.00137 0.00000 0.02153 0.02145 -0.77023 D180 1.32714 -0.00077 0.00000 0.01051 0.01054 1.33768 D181 -2.88559 -0.00105 0.00000 0.00879 0.00890 -2.87669 Item Value Threshold Converged? Maximum Force 0.025495 0.000450 NO RMS Force 0.003161 0.000300 NO Maximum Displacement 0.368248 0.001800 NO RMS Displacement 0.091374 0.001200 NO Predicted change in Energy=-1.315602D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.310714 0.486473 1.705514 2 6 0 2.491059 -0.838538 1.716786 3 6 0 3.631233 0.740126 0.204243 4 6 0 2.427278 -1.210030 0.249806 5 6 0 3.724750 -0.705454 -0.378250 6 6 0 2.567125 1.655177 -0.481002 7 6 0 1.236512 1.087083 -1.016187 8 8 0 1.146465 0.805627 -2.206143 9 6 0 1.322435 -1.501324 -0.450032 10 1 0 1.409546 -1.618051 -1.527255 11 6 0 -0.086764 -1.472671 0.068902 12 6 0 -0.892540 -0.207632 -0.377870 13 6 0 -0.092718 1.149284 -0.216951 14 6 0 -2.274081 -0.176294 0.375132 15 6 0 -2.085121 0.262284 1.843169 16 6 0 -1.288727 1.561292 2.004434 17 6 0 0.055618 1.523382 1.267459 18 6 0 -0.813879 2.316861 -0.959953 19 1 0 -1.095135 -0.311891 -1.447827 20 16 0 -3.477748 0.969865 -0.512663 21 6 0 -4.886932 -0.179272 -0.670099 22 6 0 -4.317610 -1.572575 -0.881007 23 16 0 -3.114614 -1.856368 0.455134 24 6 0 4.975989 -1.433014 0.177561 25 6 0 3.823556 -0.752381 -1.905214 26 1 0 4.236881 0.387981 2.281089 27 1 0 2.764382 1.319688 2.153895 28 1 0 1.510271 -0.730357 2.180869 29 1 0 3.008357 -1.621291 2.284355 30 1 0 4.592814 1.259723 0.107713 31 1 0 3.026515 2.112177 -1.365795 32 1 0 2.354522 2.481435 0.203914 33 1 0 -0.102871 -1.561151 1.158133 34 1 0 -0.628921 -2.343858 -0.309481 35 1 0 -3.063848 0.364392 2.320147 36 1 0 -1.562250 -0.536855 2.387967 37 1 0 -1.893605 2.409165 1.663385 38 1 0 -1.105237 1.734476 3.070969 39 1 0 0.706027 0.806864 1.774858 40 1 0 0.542974 2.500341 1.362847 41 1 0 -0.124814 3.161140 -1.083071 42 1 0 -1.676493 2.698416 -0.412315 43 1 0 -1.138911 2.010750 -1.955516 44 1 0 -5.499294 0.144690 -1.518553 45 1 0 -5.506055 -0.146063 0.231134 46 1 0 -3.828609 -1.653640 -1.856322 47 1 0 -5.092898 -2.342615 -0.819547 48 1 0 5.037676 -1.445079 1.268938 49 1 0 5.893645 -0.961735 -0.192768 50 1 0 4.970762 -2.473796 -0.160202 51 1 0 2.979355 -0.281453 -2.407577 52 1 0 3.890718 -1.788338 -2.257810 53 1 0 4.733192 -0.232679 -2.225203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4903048 0.1506547 0.1450225 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 2538.7461281591 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 = 2538.6646253657 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= 0.999964 0.006571 -0.004262 0.003363 Ang= 0.98 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= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2945. Iteration 1 A*A^-1 deviation from orthogonality is 3.57D-15 for 228 90. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2945. Iteration 1 A^-1*A deviation from orthogonality is 1.52D-15 for 228 90. Error on total polarization charges = 0.01140 SCF Done: E(RB3LYP) = -1651.87842947 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000373894 0.001920282 -0.000785116 2 6 -0.002232718 0.001157167 -0.001344844 3 6 0.001343071 0.003450707 -0.005641924 4 6 -0.000631348 -0.001776497 0.001538556 5 6 -0.002674095 0.001161371 0.001719550 6 6 0.003289090 0.002102503 0.005985936 7 6 0.001896593 -0.002656346 0.000540876 8 8 0.001226443 0.000149077 0.001225741 9 6 0.001909575 -0.000939302 -0.001725092 10 1 -0.001383078 0.000083064 -0.001232369 11 6 -0.004816944 0.001451495 -0.000239842 12 6 -0.000005396 -0.001240127 0.002464534 13 6 0.002216899 -0.003371804 -0.002259054 14 6 -0.000397132 0.003330812 -0.001521877 15 6 0.000416449 0.001656393 -0.003688585 16 6 0.001374256 0.000825604 -0.000646218 17 6 -0.001395434 0.001823537 -0.001871291 18 6 0.003774918 0.003538007 0.001642475 19 1 -0.000824597 0.000348777 -0.000189460 20 16 0.001291883 -0.003679689 0.000866949 21 6 -0.000211033 -0.003831976 -0.004164005 22 6 0.000851262 -0.002932441 0.003593011 23 16 -0.000458083 0.000087251 0.000738650 24 6 -0.000559274 0.000324637 -0.001484463 25 6 -0.000018630 -0.002224265 0.002604153 26 1 -0.000266971 -0.001291258 0.000447000 27 1 0.000120908 -0.000638161 0.000464264 28 1 -0.001864357 0.000494810 0.000342481 29 1 0.000368468 0.000622230 0.000122329 30 1 0.000421458 -0.000919093 0.000527507 31 1 -0.002258258 -0.001255584 -0.000557314 32 1 -0.000176943 -0.000410762 -0.000882008 33 1 -0.000012518 0.000890854 0.000297665 34 1 0.000844047 0.000486238 -0.000443972 35 1 -0.000418895 -0.000733060 0.000726299 36 1 0.000267770 -0.000548933 0.001366588 37 1 -0.000651132 -0.000432945 0.000472583 38 1 -0.000038436 -0.000457326 -0.000173961 39 1 0.003682099 -0.002815581 0.001092570 40 1 0.000117595 -0.000863288 0.000352180 41 1 -0.000322971 0.000614220 -0.000883289 42 1 -0.000967962 0.001209896 0.000786486 43 1 -0.000693149 0.001432765 -0.000470415 44 1 0.000085743 0.001964117 0.001214546 45 1 -0.000603091 -0.000149150 0.000129791 46 1 0.000068598 -0.000048748 -0.000206051 47 1 -0.000526752 0.001043651 -0.001633051 48 1 0.000330280 -0.000900012 0.000573473 49 1 0.000676627 -0.001008741 0.000314423 50 1 -0.000469185 0.000203506 0.000490867 51 1 -0.000419208 0.001720713 -0.000378194 52 1 -0.000132124 0.000718608 -0.000503635 53 1 -0.000770426 0.000312798 0.000284547 ------------------------------------------------------------------- Cartesian Forces: Max 0.005985936 RMS 0.001653608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006929864 RMS 0.001430230 Search for a local minimum. Step number 2 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -9.46D-03 DEPred=-1.32D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 5.06D-01 DXNew= 5.0454D-01 1.5179D+00 Trust test= 7.19D-01 RLast= 5.06D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00231 0.00287 0.00291 0.00328 Eigenvalues --- 0.00347 0.00454 0.00485 0.00501 0.00592 Eigenvalues --- 0.00958 0.00978 0.01348 0.01388 0.01712 Eigenvalues --- 0.01754 0.02043 0.02396 0.02706 0.03242 Eigenvalues --- 0.03278 0.03587 0.03829 0.03919 0.04011 Eigenvalues --- 0.04101 0.04265 0.04321 0.04324 0.04637 Eigenvalues --- 0.04769 0.04806 0.04868 0.04947 0.05064 Eigenvalues --- 0.05087 0.05134 0.05193 0.05232 0.05265 Eigenvalues --- 0.05403 0.05455 0.05556 0.05577 0.05649 Eigenvalues --- 0.05887 0.05904 0.05934 0.06042 0.06406 Eigenvalues --- 0.06476 0.06651 0.07078 0.07387 0.07446 Eigenvalues --- 0.07637 0.07997 0.08093 0.08280 0.08360 Eigenvalues --- 0.08389 0.08547 0.09136 0.09365 0.09609 Eigenvalues --- 0.09939 0.10074 0.10527 0.10646 0.10866 Eigenvalues --- 0.10876 0.10970 0.11431 0.11867 0.12241 Eigenvalues --- 0.12473 0.13836 0.14273 0.14770 0.15752 Eigenvalues --- 0.15867 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16011 0.16612 Eigenvalues --- 0.17940 0.18425 0.20107 0.20301 0.20423 Eigenvalues --- 0.20651 0.21556 0.21736 0.23601 0.23977 Eigenvalues --- 0.24217 0.24272 0.24685 0.25067 0.25613 Eigenvalues --- 0.25827 0.26361 0.26634 0.26656 0.27142 Eigenvalues --- 0.27419 0.27493 0.28108 0.28546 0.28631 Eigenvalues --- 0.28712 0.28820 0.29312 0.30152 0.30277 Eigenvalues --- 0.31774 0.33517 0.33617 0.33775 0.33824 Eigenvalues --- 0.33829 0.33850 0.33981 0.33994 0.34034 Eigenvalues --- 0.34044 0.34051 0.34056 0.34066 0.34073 Eigenvalues --- 0.34075 0.34136 0.34146 0.34205 0.34285 Eigenvalues --- 0.34294 0.34343 0.34353 0.34376 0.34442 Eigenvalues --- 0.34514 0.34781 0.34839 0.35009 0.35443 Eigenvalues --- 0.36055 0.53918 0.85624 RFO step: Lambda=-5.79300282D-03 EMin= 2.29975144D-03 Quartic linear search produced a step of -0.11077. Iteration 1 RMS(Cart)= 0.08528551 RMS(Int)= 0.00153429 Iteration 2 RMS(Cart)= 0.00338129 RMS(Int)= 0.00014391 Iteration 3 RMS(Cart)= 0.00000350 RMS(Int)= 0.00014389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00014389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94435 0.00011 -0.00594 0.02277 0.01687 2.96121 R2 2.94026 0.00028 -0.00190 0.00970 0.00783 2.94809 R3 2.06903 -0.00113 0.00047 -0.00464 -0.00417 2.06487 R4 2.06471 -0.00010 0.00025 -0.00121 -0.00096 2.06375 R5 2.86224 0.00103 -0.00048 0.00315 0.00267 2.86490 R6 2.06060 -0.00122 -0.00041 -0.00145 -0.00186 2.05874 R7 2.07219 -0.00015 -0.00015 0.00016 0.00001 2.07220 R8 2.95048 0.00450 -0.00024 0.01704 0.01687 2.96736 R9 2.95137 0.00566 0.00087 0.01599 0.01688 2.96825 R10 2.07349 -0.00056 0.00026 -0.00243 -0.00217 2.07132 R11 2.88608 0.00132 -0.00047 0.00303 0.00233 2.88841 R12 2.53202 0.00019 0.00099 -0.00376 -0.00281 2.52921 R13 2.92991 -0.00088 0.00028 -0.00381 -0.00353 2.92638 R14 2.89294 0.00172 0.00105 0.00117 0.00222 2.89516 R15 2.91513 0.00343 0.00037 0.00997 0.01040 2.92553 R16 2.07246 -0.00154 0.00085 -0.00718 -0.00633 2.06613 R17 2.06751 0.00031 0.00011 0.00036 0.00047 2.06798 R18 2.31699 0.00087 0.00319 -0.01107 -0.00788 2.30911 R19 2.93334 0.00329 0.00136 0.00720 0.00877 2.94211 R20 2.05418 -0.00114 0.00066 -0.00529 -0.00464 2.04954 R21 2.83834 -0.00025 -0.00050 -0.00022 -0.00092 2.83742 R22 2.95741 0.00693 0.00469 0.00560 0.01025 2.96766 R23 2.06535 -0.00003 -0.00007 0.00018 0.00011 2.06546 R24 2.06670 -0.00092 0.00061 -0.00465 -0.00404 2.06267 R25 2.99200 0.00520 0.00643 -0.00104 0.00539 2.99739 R26 2.97393 0.00333 0.00340 -0.00010 0.00327 2.97720 R27 2.06726 -0.00038 0.00140 -0.00625 -0.00485 2.06241 R28 2.90639 0.00078 -0.00047 0.00288 0.00232 2.90870 R29 2.94904 -0.00010 0.00030 -0.00145 -0.00115 2.94789 R30 2.91728 0.00097 0.00034 0.00274 0.00318 2.92046 R31 3.56085 0.00367 -0.00387 0.02956 0.02559 3.58644 R32 3.55326 0.00119 -0.00158 0.01243 0.01074 3.56400 R33 2.89546 0.00125 -0.00108 0.00530 0.00425 2.89971 R34 2.06650 -0.00021 0.00114 -0.00482 -0.00368 2.06282 R35 2.07769 -0.00088 -0.00014 -0.00173 -0.00187 2.07582 R36 2.89803 0.00146 -0.00084 0.00655 0.00575 2.90377 R37 2.07102 -0.00040 -0.00029 0.00006 -0.00022 2.07080 R38 2.07109 -0.00009 0.00027 -0.00125 -0.00098 2.07011 R39 2.06481 -0.00470 -0.00157 -0.00556 -0.00713 2.05768 R40 2.07101 -0.00052 0.00016 -0.00193 -0.00177 2.06924 R41 2.07248 0.00001 0.00041 -0.00153 -0.00111 2.07137 R42 2.06110 -0.00161 -0.00016 -0.00339 -0.00355 2.05755 R43 2.06188 -0.00123 0.00110 -0.00727 -0.00617 2.05571 R44 3.44900 0.00244 -0.00361 0.02082 0.01728 3.46627 R45 2.87208 0.00020 -0.00256 0.00823 0.00580 2.87788 R46 2.06993 -0.00052 -0.00025 -0.00037 -0.00062 2.06931 R47 2.06719 -0.00020 0.00042 -0.00209 -0.00167 2.06552 R48 3.43962 0.00129 -0.00384 0.02009 0.01630 3.45592 R49 2.06744 -0.00020 0.00026 -0.00151 -0.00124 2.06620 R50 2.06820 -0.00015 -0.00009 -0.00004 -0.00013 2.06807 R51 2.06582 -0.00089 0.00002 -0.00230 -0.00228 2.06354 R52 2.07125 -0.00049 0.00010 -0.00165 -0.00154 2.06970 R53 2.06780 0.00044 0.00053 -0.00088 -0.00035 2.06744 R54 2.05869 -0.00155 -0.00103 0.00011 -0.00092 2.05777 R55 2.07185 -0.00031 0.00008 -0.00108 -0.00100 2.07085 R56 2.07002 0.00027 0.00024 -0.00021 0.00003 2.07006 A1 1.82760 0.00079 0.00141 -0.00468 -0.00366 1.82394 A2 1.94411 -0.00058 -0.00332 0.00375 0.00048 1.94459 A3 1.96330 -0.00022 0.00021 0.00340 0.00380 1.96710 A4 1.92585 -0.00024 0.00012 -0.00655 -0.00629 1.91956 A5 1.95482 -0.00035 0.00180 -0.00330 -0.00140 1.95342 A6 1.85026 0.00055 -0.00035 0.00700 0.00659 1.85685 A7 1.79643 0.00010 -0.00067 -0.00261 -0.00368 1.79275 A8 1.97347 -0.00002 -0.00260 0.01457 0.01210 1.98557 A9 1.94188 0.00023 -0.00093 0.00346 0.00259 1.94447 A10 1.98086 -0.00021 0.00397 -0.01787 -0.01369 1.96717 A11 1.92420 0.00023 -0.00015 0.00683 0.00678 1.93098 A12 1.84923 -0.00029 0.00028 -0.00393 -0.00370 1.84553 A13 1.79402 -0.00104 0.00105 -0.00706 -0.00606 1.78796 A14 1.95898 0.00204 -0.00312 0.03324 0.03003 1.98900 A15 1.92050 -0.00011 -0.00385 0.01355 0.00991 1.93041 A16 2.00378 -0.00009 0.00603 -0.01963 -0.01347 1.99031 A17 1.93171 0.00018 -0.00142 -0.00057 -0.00213 1.92958 A18 1.85568 -0.00093 0.00063 -0.01721 -0.01677 1.83892 A19 1.85614 -0.00048 0.00187 -0.01730 -0.01593 1.84021 A20 2.20672 0.00150 -0.00083 0.00718 0.00679 2.21352 A21 2.16223 -0.00084 -0.00115 0.01203 0.01088 2.17311 A22 1.67256 -0.00073 -0.00199 -0.00499 -0.00731 1.66525 A23 1.92737 0.00079 0.00350 -0.00980 -0.00629 1.92108 A24 1.98708 0.00039 0.00035 0.00748 0.00805 1.99513 A25 1.96400 -0.00018 -0.00281 0.00556 0.00281 1.96681 A26 2.04304 0.00100 0.00549 -0.00968 -0.00407 2.03897 A27 1.86617 -0.00111 -0.00394 0.00953 0.00543 1.87160 A28 2.12251 0.00247 0.00156 0.01200 0.01363 2.13615 A29 1.88885 -0.00097 -0.00460 0.00325 -0.00133 1.88753 A30 1.87570 -0.00075 0.00567 -0.02097 -0.01520 1.86050 A31 1.80789 -0.00089 0.00043 -0.01524 -0.01473 1.79315 A32 1.90465 -0.00109 -0.00017 -0.00225 -0.00222 1.90243 A33 1.84602 0.00120 -0.00456 0.02785 0.02322 1.86924 A34 2.07669 -0.00261 -0.00066 -0.01394 -0.01500 2.06169 A35 2.14748 0.00454 0.00042 0.02031 0.02055 2.16803 A36 2.03311 -0.00178 0.00206 -0.02141 -0.01976 2.01335 A37 2.06561 -0.00248 0.00259 -0.01167 -0.00910 2.05651 A38 2.20066 0.00531 -0.00222 0.01728 0.01475 2.21540 A39 2.00382 -0.00273 -0.00104 -0.00011 -0.00125 2.00258 A40 1.98216 0.00183 0.00529 -0.00835 -0.00363 1.97852 A41 1.93543 -0.00014 0.00000 0.00097 0.00110 1.93653 A42 1.90750 -0.00115 -0.00947 0.02780 0.01858 1.92608 A43 1.92023 0.00026 -0.00016 0.00930 0.00947 1.92970 A44 1.86492 -0.00137 0.00414 -0.03147 -0.02731 1.83760 A45 1.84732 0.00040 -0.00040 0.00158 0.00119 1.84851 A46 1.98630 -0.00001 0.00162 -0.00579 -0.00411 1.98219 A47 1.90868 -0.00122 -0.00049 -0.02083 -0.02125 1.88743 A48 1.87290 -0.00054 -0.00456 0.00528 0.00071 1.87361 A49 1.95818 0.00110 0.00104 0.01834 0.01931 1.97749 A50 1.84901 0.00088 0.00181 0.00280 0.00446 1.85347 A51 1.88316 -0.00021 0.00024 0.00107 0.00126 1.88442 A52 1.92400 -0.00208 0.00193 -0.02669 -0.02446 1.89954 A53 2.00877 0.00398 0.00160 0.01689 0.01851 2.02728 A54 1.75235 -0.00269 -0.00204 -0.02018 -0.02190 1.73045 A55 1.93400 -0.00225 -0.00096 0.00243 0.00127 1.93527 A56 1.93839 0.00659 0.00286 0.03730 0.04017 1.97855 A57 1.89875 -0.00315 -0.00344 -0.00901 -0.01261 1.88615 A58 1.93180 -0.00090 0.00056 0.00038 0.00045 1.93225 A59 1.92564 0.00332 0.00327 0.01583 0.01904 1.94468 A60 1.97686 -0.00129 0.00110 -0.02221 -0.02086 1.95599 A61 1.93202 -0.00050 -0.00271 0.01561 0.01287 1.94489 A62 1.84222 0.00163 -0.00079 -0.00088 -0.00162 1.84060 A63 1.85249 -0.00243 -0.00188 -0.00928 -0.01126 1.84123 A64 1.98730 0.00149 0.00149 -0.00266 -0.00126 1.98604 A65 1.90896 -0.00162 0.00339 -0.02044 -0.01705 1.89192 A66 1.89961 -0.00064 0.00189 -0.01540 -0.01349 1.88612 A67 1.91785 0.00105 -0.00280 0.02168 0.01897 1.93681 A68 1.89324 -0.00085 -0.00326 0.00994 0.00663 1.89987 A69 1.85185 0.00050 -0.00105 0.00755 0.00630 1.85816 A70 1.96503 -0.00189 0.00031 -0.00645 -0.00627 1.95876 A71 1.91375 0.00110 0.00107 -0.00185 -0.00078 1.91298 A72 1.90013 -0.00051 -0.00031 -0.00458 -0.00480 1.89532 A73 1.93200 0.00095 0.00030 0.00415 0.00451 1.93651 A74 1.90159 0.00052 -0.00057 0.00233 0.00173 1.90332 A75 1.84729 -0.00010 -0.00091 0.00713 0.00618 1.85348 A76 1.96631 0.00247 0.00269 -0.00837 -0.00598 1.96033 A77 1.92421 0.00024 -0.00001 0.00140 0.00140 1.92561 A78 1.92168 -0.00194 0.00122 -0.01050 -0.00913 1.91255 A79 1.89111 -0.00236 -0.00210 0.00269 0.00071 1.89181 A80 1.90283 0.00069 -0.00159 0.00805 0.00651 1.90934 A81 1.85401 0.00080 -0.00050 0.00797 0.00743 1.86145 A82 1.91672 -0.00112 0.00190 -0.01526 -0.01340 1.90332 A83 1.96943 -0.00012 0.00269 -0.01044 -0.00778 1.96165 A84 1.94140 -0.00072 0.00021 -0.00300 -0.00279 1.93861 A85 1.85873 0.00026 -0.00271 0.00857 0.00579 1.86453 A86 1.87624 0.00084 -0.00155 0.00951 0.00793 1.88417 A87 1.89725 0.00096 -0.00094 0.01220 0.01128 1.90853 A88 1.72225 0.00085 0.00103 0.00300 0.00341 1.72566 A89 1.87543 -0.00024 0.00042 -0.00758 -0.00740 1.86803 A90 1.88835 -0.00069 0.00268 -0.02406 -0.02135 1.86700 A91 1.92496 0.00029 -0.00203 0.01620 0.01425 1.93921 A92 1.95310 -0.00020 -0.00187 0.00536 0.00337 1.95647 A93 1.93282 0.00016 0.00217 -0.00451 -0.00227 1.93055 A94 1.88891 0.00066 -0.00135 0.01428 0.01293 1.90184 A95 1.86361 -0.00113 -0.00165 0.00114 -0.00053 1.86308 A96 1.93807 0.00069 0.00222 -0.00424 -0.00212 1.93594 A97 1.95181 0.00022 -0.00160 0.00764 0.00609 1.95790 A98 1.92564 0.00018 -0.00083 0.00712 0.00628 1.93193 A99 1.89364 -0.00028 0.00268 -0.02195 -0.01924 1.87440 A100 1.89078 0.00030 -0.00078 0.00971 0.00892 1.89970 A101 1.69602 0.00221 0.00078 0.01630 0.01654 1.71257 A102 1.99173 -0.00054 0.00057 -0.00419 -0.00363 1.98810 A103 1.93133 -0.00155 -0.00020 -0.00854 -0.00876 1.92256 A104 1.90904 0.00079 0.00232 -0.00437 -0.00206 1.90698 A105 1.87006 0.00112 -0.00119 0.01005 0.00884 1.87891 A106 1.87333 0.00011 -0.00128 0.00745 0.00618 1.87951 A107 1.88460 0.00014 -0.00037 0.00046 0.00007 1.88467 A108 1.97870 -0.00003 0.00312 -0.01029 -0.00716 1.97154 A109 1.93232 -0.00086 -0.00001 -0.00476 -0.00479 1.92752 A110 1.90755 0.00011 0.00222 -0.00942 -0.00722 1.90033 A111 1.88349 0.00087 -0.00312 0.01921 0.01609 1.89958 A112 1.87937 0.00005 -0.00225 0.00932 0.00708 1.88645 A113 1.87914 -0.00012 -0.00029 -0.00320 -0.00354 1.87559 D1 0.00320 -0.00036 0.00015 -0.03948 -0.03924 -0.03604 D2 -2.14085 -0.00015 -0.00282 -0.02400 -0.02674 -2.16759 D3 2.06368 0.00007 -0.00083 -0.03133 -0.03217 2.03151 D4 -2.07839 -0.00024 0.00090 -0.03082 -0.02983 -2.10822 D5 2.06075 -0.00003 -0.00207 -0.01534 -0.01733 2.04342 D6 -0.01791 0.00019 -0.00008 -0.02267 -0.02276 -0.04067 D7 2.13018 -0.00040 0.00343 -0.04464 -0.04119 2.08899 D8 -0.01387 -0.00019 0.00047 -0.02916 -0.02868 -0.04256 D9 -2.09253 0.00004 0.00246 -0.03649 -0.03412 -2.12664 D10 -0.53920 -0.00010 0.00028 0.01683 0.01705 -0.52215 D11 1.62317 0.00023 0.00652 0.00672 0.01325 1.63642 D12 -2.59729 0.00029 0.00306 0.01515 0.01833 -2.57896 D13 1.55462 -0.00046 -0.00278 0.01518 0.01231 1.56694 D14 -2.56619 -0.00013 0.00347 0.00507 0.00851 -2.55768 D15 -0.50346 -0.00007 0.00001 0.01350 0.01359 -0.48987 D16 -2.67173 -0.00015 -0.00198 0.01757 0.01557 -2.65616 D17 -0.50936 0.00018 0.00426 0.00746 0.01177 -0.49759 D18 1.55337 0.00024 0.00081 0.01588 0.01684 1.57021 D19 0.55709 0.00147 -0.00031 0.05213 0.05163 0.60872 D20 -2.23281 0.00120 0.00018 0.04492 0.04510 -2.18771 D21 2.69619 0.00139 -0.00176 0.05837 0.05649 2.75268 D22 -0.09371 0.00112 -0.00127 0.05116 0.04996 -0.04375 D23 -1.51578 0.00104 0.00120 0.04636 0.04749 -1.46829 D24 1.97751 0.00077 0.00169 0.03915 0.04096 2.01847 D25 0.83916 0.00065 -0.00208 0.01835 0.01620 0.85536 D26 -1.19732 0.00095 0.00098 0.01748 0.01832 -1.17900 D27 2.98646 0.00154 0.00330 0.00714 0.01036 2.99681 D28 -1.29322 -0.00110 -0.00246 -0.00688 -0.00912 -1.30234 D29 2.95349 -0.00080 0.00060 -0.00775 -0.00700 2.94649 D30 0.85408 -0.00021 0.00292 -0.01809 -0.01496 0.83912 D31 2.88931 0.00004 -0.00660 0.02998 0.02345 2.91275 D32 0.85283 0.00034 -0.00354 0.02911 0.02557 0.87840 D33 -1.24658 0.00093 -0.00122 0.01878 0.01760 -1.22897 D34 -1.44184 0.00034 -0.00833 0.02504 0.01691 -1.42493 D35 2.75502 0.00064 -0.00593 0.03446 0.02861 2.78363 D36 0.76882 0.00010 -0.00104 0.01099 0.00993 0.77875 D37 0.59853 0.00040 -0.00508 0.02638 0.02126 0.61978 D38 -1.48780 0.00070 -0.00269 0.03580 0.03296 -1.45484 D39 2.80919 0.00016 0.00220 0.01233 0.01428 2.82346 D40 2.74064 -0.00011 -0.00233 0.00030 -0.00175 2.73889 D41 0.65431 0.00019 0.00006 0.00971 0.00995 0.66427 D42 -1.33189 -0.00035 0.00496 -0.01376 -0.00873 -1.34062 D43 -0.87144 -0.00113 0.00171 -0.04379 -0.04184 -0.91329 D44 1.13525 -0.00066 0.00382 -0.05563 -0.05175 1.08350 D45 -2.97578 -0.00153 0.00028 -0.04543 -0.04503 -3.02082 D46 1.92975 -0.00027 0.00130 -0.03781 -0.03635 1.89340 D47 -2.34673 0.00019 0.00341 -0.04966 -0.04626 -2.39300 D48 -0.17458 -0.00068 -0.00014 -0.03946 -0.03954 -0.21413 D49 2.99797 0.00215 0.00282 0.04923 0.05215 3.05012 D50 0.03918 0.00175 0.00710 0.01142 0.01881 0.05799 D51 0.26593 0.00165 0.00281 0.04641 0.04953 0.31546 D52 -2.69286 0.00125 0.00710 0.00860 0.01620 -2.67667 D53 0.94427 -0.00031 -0.00148 0.00558 0.00394 0.94821 D54 -1.16636 -0.00023 -0.00017 0.00183 0.00150 -1.16486 D55 3.04273 0.00005 -0.00105 0.00918 0.00796 3.05069 D56 -0.90187 0.00023 0.00052 0.01399 0.01461 -0.88725 D57 -3.01249 0.00030 0.00183 0.01024 0.01217 -3.00032 D58 1.19659 0.00058 0.00095 0.01760 0.01864 1.21523 D59 3.11475 -0.00007 -0.00154 0.01500 0.01353 3.12828 D60 1.00413 0.00001 -0.00023 0.01125 0.01109 1.01521 D61 -1.06997 0.00029 -0.00111 0.01861 0.01755 -1.05242 D62 -1.02611 0.00053 -0.00162 0.03712 0.03564 -0.99047 D63 3.13745 0.00005 0.00025 0.02296 0.02336 -3.12238 D64 1.07039 0.00065 -0.00078 0.03560 0.03494 1.10533 D65 0.90285 0.00051 -0.00026 0.02951 0.02909 0.93194 D66 -1.21677 0.00004 0.00161 0.01535 0.01682 -1.19996 D67 2.99936 0.00064 0.00058 0.02799 0.02839 3.02775 D68 3.12358 0.00007 -0.00345 0.03794 0.03452 -3.12508 D69 1.00396 -0.00041 -0.00157 0.02378 0.02224 1.02620 D70 -1.06310 0.00019 -0.00260 0.03642 0.03382 -1.02928 D71 -1.68834 0.00012 0.01336 -0.04669 -0.03330 -1.72164 D72 1.70458 -0.00030 0.00223 0.02825 0.03044 1.73502 D73 0.43692 -0.00033 0.00856 -0.04763 -0.03904 0.39789 D74 -2.45334 -0.00075 -0.00257 0.02731 0.02471 -2.42863 D75 2.39722 0.00016 0.00354 -0.02421 -0.02064 2.37658 D76 -0.49304 -0.00025 -0.00759 0.05073 0.04310 -0.44994 D77 -2.43458 0.00341 0.01370 0.00049 0.01452 -2.42006 D78 -0.23178 0.00175 0.01539 -0.00539 0.00999 -0.22179 D79 1.80309 -0.00190 0.01074 -0.02109 -0.01064 1.79245 D80 0.95253 0.00314 0.00305 0.07288 0.07624 1.02877 D81 -3.12786 0.00149 0.00473 0.06701 0.07172 -3.05614 D82 -1.09299 -0.00216 0.00008 0.05131 0.05109 -1.04190 D83 1.79185 0.00163 -0.00079 0.07783 0.07705 1.86890 D84 -0.38099 0.00000 -0.00480 0.07104 0.06634 -0.31466 D85 -2.41098 0.00028 0.00098 0.05190 0.05291 -2.35807 D86 -1.17257 0.00126 0.00294 0.04233 0.04538 -1.12719 D87 2.93778 -0.00037 -0.00107 0.03554 0.03467 2.97244 D88 0.90780 -0.00009 0.00472 0.01640 0.02124 0.92903 D89 -0.80060 -0.00199 -0.00328 -0.04391 -0.04691 -0.84751 D90 -3.00576 -0.00246 -0.00552 -0.04713 -0.05245 -3.05821 D91 1.23911 -0.00127 -0.00314 -0.04034 -0.04331 1.19580 D92 1.38043 -0.00060 0.00075 -0.04156 -0.04071 1.33971 D93 -0.82473 -0.00107 -0.00150 -0.04477 -0.04626 -0.87099 D94 -2.86305 0.00013 0.00089 -0.03798 -0.03711 -2.90016 D95 -2.90513 -0.00073 0.00247 -0.05199 -0.04937 -2.95450 D96 1.17289 -0.00120 0.00023 -0.05521 -0.05491 1.11798 D97 -0.86543 -0.00001 0.00261 -0.04842 -0.04576 -0.91119 D98 0.99707 0.00091 -0.00398 -0.00631 -0.01014 0.98693 D99 -1.24715 -0.00098 -0.00688 -0.00968 -0.01649 -1.26364 D100 2.92350 0.00008 -0.00377 -0.02511 -0.02913 2.89438 D101 -3.10719 0.00014 -0.00245 -0.02418 -0.02653 -3.13372 D102 0.93176 -0.00175 -0.00535 -0.02754 -0.03288 0.89889 D103 -1.18076 -0.00069 -0.00224 -0.04297 -0.04552 -1.22628 D104 -1.05648 0.00101 -0.00045 -0.01139 -0.01161 -1.06809 D105 2.98248 -0.00089 -0.00335 -0.01475 -0.01796 2.96452 D106 0.86995 0.00018 -0.00024 -0.03018 -0.03060 0.83935 D107 1.31662 0.00107 0.00739 0.02301 0.03031 1.34693 D108 -2.82205 0.00211 0.00661 0.05399 0.06065 -2.76140 D109 -0.74831 0.00047 0.00728 0.03853 0.04557 -0.70273 D110 -0.90449 0.00121 0.00485 0.03309 0.03799 -0.86650 D111 1.24003 0.00225 0.00406 0.06408 0.06833 1.30836 D112 -2.96942 0.00062 0.00473 0.04861 0.05326 -2.91616 D113 -2.93475 -0.00035 0.00188 0.01872 0.02062 -2.91412 D114 -0.79023 0.00069 0.00110 0.04970 0.05096 -0.73926 D115 1.28351 -0.00094 0.00177 0.03424 0.03589 1.31940 D116 -3.13631 0.00132 -0.00069 0.02160 0.02089 -3.11543 D117 -1.02136 0.00016 -0.00155 0.02032 0.01871 -1.00265 D118 1.01868 0.00012 -0.00144 0.02460 0.02314 1.04182 D119 -0.93865 -0.00023 0.00245 0.00080 0.00336 -0.93529 D120 1.17630 -0.00139 0.00159 -0.00048 0.00118 1.17748 D121 -3.06684 -0.00143 0.00171 0.00380 0.00562 -3.06123 D122 1.19713 0.00446 0.00314 0.04294 0.04599 1.24313 D123 -2.97109 0.00330 0.00228 0.04166 0.04381 -2.92729 D124 -0.93106 0.00326 0.00240 0.04594 0.04824 -0.88281 D125 -0.82745 -0.00134 0.00349 -0.04866 -0.04536 -0.87281 D126 -2.89815 -0.00083 0.00385 -0.04244 -0.03882 -2.93697 D127 1.24740 -0.00147 0.00293 -0.04853 -0.04580 1.20159 D128 -2.86228 -0.00019 0.00123 -0.02245 -0.02115 -2.88343 D129 1.35021 0.00033 0.00158 -0.01623 -0.01460 1.33560 D130 -0.78743 -0.00031 0.00066 -0.02232 -0.02159 -0.80902 D131 1.28777 0.00049 0.00294 -0.04351 -0.04041 1.24736 D132 -0.78293 0.00100 0.00330 -0.03729 -0.03386 -0.81679 D133 -2.92057 0.00037 0.00237 -0.04338 -0.04085 -2.96141 D134 0.89982 0.00026 -0.00251 -0.00831 -0.01087 0.88896 D135 3.05277 0.00147 -0.00246 0.00254 -0.00001 3.05276 D136 -1.21439 0.00082 -0.00070 -0.00812 -0.00883 -1.22322 D137 -1.24099 -0.00300 -0.00517 -0.03950 -0.04480 -1.28579 D138 0.91196 -0.00180 -0.00512 -0.02865 -0.03394 0.87802 D139 2.92799 -0.00244 -0.00336 -0.03931 -0.04276 2.88523 D140 3.04500 -0.00081 -0.00135 -0.03560 -0.03684 3.00816 D141 -1.08523 0.00040 -0.00130 -0.02475 -0.02599 -1.11122 D142 0.93079 -0.00024 0.00047 -0.03542 -0.03480 0.89599 D143 2.23522 -0.00057 -0.00072 0.02893 0.02804 2.26326 D144 -1.90357 0.00023 0.00035 0.05101 0.05140 -1.85218 D145 0.08715 0.00058 -0.00279 0.05252 0.04952 0.13667 D146 -1.77265 -0.00179 -0.00007 -0.04948 -0.04968 -1.82233 D147 2.39437 -0.00100 -0.00088 -0.03634 -0.03722 2.35714 D148 0.34283 -0.00008 0.00338 -0.04940 -0.04589 0.29693 D149 -0.91914 -0.00089 0.00072 -0.02909 -0.02837 -0.94751 D150 1.23999 -0.00018 0.00213 -0.02964 -0.02754 1.21245 D151 -3.02971 0.00003 0.00146 -0.02469 -0.02326 -3.05297 D152 -3.06725 -0.00065 -0.00263 -0.01698 -0.01959 -3.08684 D153 -0.90812 0.00006 -0.00122 -0.01753 -0.01875 -0.92688 D154 1.10536 0.00027 -0.00190 -0.01258 -0.01447 1.09089 D155 1.19862 -0.00134 0.00173 -0.04336 -0.04166 1.15696 D156 -2.92543 -0.00062 0.00315 -0.04391 -0.04083 -2.96626 D157 -0.91195 -0.00042 0.00247 -0.03896 -0.03655 -0.94849 D158 0.93503 0.00167 0.00030 0.03088 0.03106 0.96609 D159 -1.19868 0.00140 0.00005 0.03270 0.03270 -1.16598 D160 3.07385 0.00135 0.00254 0.01757 0.02001 3.09386 D161 -1.21394 0.00089 -0.00155 0.03485 0.03327 -1.18067 D162 2.93553 0.00062 -0.00180 0.03668 0.03491 2.97044 D163 0.92488 0.00058 0.00068 0.02155 0.02222 0.94710 D164 3.04477 0.00016 -0.00028 0.02251 0.02215 3.06692 D165 0.91105 -0.00011 -0.00053 0.02434 0.02379 0.93484 D166 -1.09961 -0.00015 0.00195 0.00921 0.01111 -1.08850 D167 -0.60290 -0.00118 0.00105 -0.03795 -0.03688 -0.63978 D168 -2.71470 -0.00041 0.00152 -0.02643 -0.02506 -2.73976 D169 1.50551 -0.00096 0.00275 -0.03862 -0.03591 1.46960 D170 0.90796 0.00024 0.00034 0.00289 0.00320 0.91116 D171 -1.19200 0.00033 0.00113 -0.00403 -0.00289 -1.19488 D172 2.97684 -0.00068 0.00169 -0.01878 -0.01709 2.95975 D173 2.97852 -0.00087 0.00279 -0.02821 -0.02548 2.95304 D174 0.87856 -0.00078 0.00357 -0.03513 -0.03157 0.84699 D175 -1.23579 -0.00179 0.00414 -0.04988 -0.04577 -1.28156 D176 -1.19549 -0.00006 0.00128 -0.00949 -0.00822 -1.20370 D177 2.98774 0.00003 0.00207 -0.01641 -0.01430 2.97344 D178 0.87339 -0.00098 0.00263 -0.03116 -0.02850 0.84488 D179 -0.77023 -0.00079 -0.00238 0.02489 0.02277 -0.74746 D180 1.33768 -0.00055 -0.00117 0.02453 0.02347 1.36115 D181 -2.87669 -0.00025 -0.00099 0.02721 0.02627 -2.85042 Item Value Threshold Converged? Maximum Force 0.006930 0.000450 NO RMS Force 0.001430 0.000300 NO Maximum Displacement 0.350312 0.001800 NO RMS Displacement 0.085254 0.001200 NO Predicted change in Energy=-3.691576D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.377659 0.372039 1.740490 2 6 0 2.572612 -0.971736 1.699507 3 6 0 3.663015 0.702386 0.242747 4 6 0 2.438345 -1.235125 0.212570 5 6 0 3.737234 -0.723803 -0.410082 6 6 0 2.599010 1.652451 -0.414873 7 6 0 1.245581 1.132308 -0.957433 8 8 0 1.146836 0.927014 -2.157939 9 6 0 1.303856 -1.445734 -0.465590 10 1 0 1.367961 -1.534082 -1.544654 11 6 0 -0.094591 -1.400485 0.079193 12 6 0 -0.899228 -0.130824 -0.375485 13 6 0 -0.102371 1.227223 -0.184160 14 6 0 -2.292999 -0.144368 0.358895 15 6 0 -2.141196 0.311152 1.827854 16 6 0 -1.380280 1.633715 1.990343 17 6 0 -0.004957 1.600982 1.305810 18 6 0 -0.740074 2.430997 -0.944242 19 1 0 -1.082280 -0.227998 -1.447009 20 16 0 -3.573523 0.908574 -0.564929 21 6 0 -4.938940 -0.313534 -0.646459 22 6 0 -4.301938 -1.680581 -0.857790 23 16 0 -3.032439 -1.877275 0.443812 24 6 0 4.985701 -1.480425 0.106572 25 6 0 3.813400 -0.713922 -1.940206 26 1 0 4.318918 0.256849 2.283364 27 1 0 2.831151 1.175853 2.238361 28 1 0 1.609623 -0.922236 2.206533 29 1 0 3.124405 -1.783979 2.187602 30 1 0 4.621554 1.223704 0.138578 31 1 0 3.052069 2.111900 -1.297515 32 1 0 2.409725 2.455181 0.304400 33 1 0 -0.092428 -1.483690 1.169015 34 1 0 -0.671635 -2.252491 -0.284827 35 1 0 -3.135747 0.375358 2.273202 36 1 0 -1.605290 -0.476267 2.375054 37 1 0 -1.990227 2.458570 1.605114 38 1 0 -1.243004 1.828636 3.059541 39 1 0 0.625035 0.887324 1.834442 40 1 0 0.475511 2.579612 1.408015 41 1 0 -0.014216 3.251142 -0.988672 42 1 0 -1.623596 2.818957 -0.439886 43 1 0 -0.998847 2.156554 -1.964586 44 1 0 -5.578425 -0.022759 -1.486460 45 1 0 -5.531901 -0.303107 0.271688 46 1 0 -3.850901 -1.751778 -1.851266 47 1 0 -5.022707 -2.495259 -0.737598 48 1 0 5.047667 -1.540680 1.195124 49 1 0 5.898130 -0.991747 -0.251504 50 1 0 4.974953 -2.502756 -0.282861 51 1 0 2.981253 -0.186099 -2.403549 52 1 0 3.842917 -1.738241 -2.328513 53 1 0 4.742015 -0.219657 -2.245719 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4803076 0.1491868 0.1425363 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 2524.9407739065 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 = 2524.8602678382 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= 0.999975 -0.006843 -0.000035 -0.002041 Ang= -0.82 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2968. Iteration 1 A*A^-1 deviation from orthogonality is 3.01D-15 for 2243 1632. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2968. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1921 1834. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.87794659 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000328170 -0.003629626 0.001810607 2 6 0.004691571 -0.001201325 -0.001022993 3 6 -0.000230590 -0.001649155 -0.000748890 4 6 -0.003308844 0.005161641 -0.002013050 5 6 -0.000346377 -0.000545860 0.001197269 6 6 -0.002228278 0.001526193 -0.002482592 7 6 0.006532790 0.003662310 -0.004111348 8 8 -0.003998506 -0.002504003 0.008613385 9 6 0.000159540 -0.003003708 -0.000994430 10 1 0.000266417 -0.000526968 0.000839897 11 6 -0.002171361 0.002903147 0.002278681 12 6 0.001779760 -0.000261940 -0.001017494 13 6 -0.000997006 -0.000914786 -0.001830477 14 6 0.000003382 0.000414791 0.000156665 15 6 0.000749946 -0.000229183 0.000747609 16 6 -0.000970058 -0.000458513 -0.000854593 17 6 -0.001150377 -0.000380203 0.000236457 18 6 0.000784067 -0.001412303 -0.003301693 19 1 -0.000858444 -0.000286074 0.001365014 20 16 -0.000713258 0.004324602 0.000414788 21 6 -0.001999921 -0.000068708 -0.000652572 22 6 0.001728086 -0.000329174 0.000752527 23 16 0.001885510 -0.004620599 -0.000034663 24 6 -0.000327693 -0.000861529 0.000352460 25 6 0.000442868 0.000782686 0.000282078 26 1 -0.000399102 -0.000145401 -0.000326325 27 1 0.000570140 -0.001394176 -0.000249656 28 1 0.002189220 0.000441092 -0.001430022 29 1 0.000729503 0.000125836 0.000839883 30 1 -0.000381119 0.000391677 -0.000297885 31 1 -0.000785370 0.000874951 -0.000064582 32 1 0.001214946 -0.000644420 -0.000021958 33 1 0.000966427 0.000822064 0.000240303 34 1 -0.001922988 0.002118596 0.000960812 35 1 0.000716872 0.000261246 -0.001305811 36 1 0.000592522 0.000444785 0.000158816 37 1 -0.000675215 -0.000069351 0.000515829 38 1 0.000464807 -0.000074713 -0.000223188 39 1 -0.002338563 0.001074966 -0.000430709 40 1 0.000099833 0.000311379 -0.000302968 41 1 0.000551627 -0.000457403 -0.000355553 42 1 0.000389868 -0.001596200 -0.000476926 43 1 -0.000109608 -0.000988233 0.000628688 44 1 -0.000241394 0.000734888 0.000279852 45 1 0.000775961 0.000656597 -0.000060721 46 1 -0.000605341 0.000237826 -0.000196667 47 1 0.000298750 0.000405017 -0.000812829 48 1 -0.000489631 0.000074424 0.001218315 49 1 0.000184718 -0.000130692 0.000041395 50 1 -0.000933083 0.000462073 0.000172050 51 1 -0.001093340 0.000735313 0.000727239 52 1 0.000231613 -0.000337412 -0.000197369 53 1 -0.000053445 -0.000226443 0.000987345 ------------------------------------------------------------------- Cartesian Forces: Max 0.008613385 RMS 0.001655048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009062333 RMS 0.001659713 Search for a local minimum. Step number 3 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 3 2 DE= 4.83D-04 DEPred=-3.69D-03 R=-1.31D-01 Trust test=-1.31D-01 RLast= 4.72D-01 DXMaxT set to 2.52D-01 ITU= -1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.55640. Iteration 1 RMS(Cart)= 0.04734555 RMS(Int)= 0.00048024 Iteration 2 RMS(Cart)= 0.00105321 RMS(Int)= 0.00003681 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00003681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96121 -0.00352 -0.00939 0.00000 -0.00939 2.95183 R2 2.94809 -0.00188 -0.00436 0.00000 -0.00436 2.94373 R3 2.06487 0.00010 0.00232 0.00000 0.00232 2.06718 R4 2.06375 0.00067 0.00053 0.00000 0.00053 2.06429 R5 2.86490 0.00017 -0.00148 0.00000 -0.00148 2.86343 R6 2.05874 0.00145 0.00104 0.00000 0.00104 2.05977 R7 2.07220 -0.00086 -0.00001 0.00000 -0.00001 2.07220 R8 2.96736 0.00177 -0.00939 0.00000 -0.00940 2.95796 R9 2.96825 -0.00264 -0.00939 0.00000 -0.00941 2.95884 R10 2.07132 0.00017 0.00121 0.00000 0.00121 2.07252 R11 2.88841 0.00058 -0.00130 0.00000 -0.00125 2.88716 R12 2.52921 0.00081 0.00156 0.00000 0.00158 2.53080 R13 2.92638 0.00074 0.00197 0.00000 0.00197 2.92834 R14 2.89516 0.00144 -0.00123 0.00000 -0.00123 2.89392 R15 2.92553 -0.00092 -0.00579 0.00000 -0.00581 2.91972 R16 2.06613 -0.00009 0.00352 0.00000 0.00352 2.06965 R17 2.06798 0.00067 -0.00026 0.00000 -0.00026 2.06772 R18 2.30911 0.00906 0.00439 0.00000 0.00439 2.31350 R19 2.94211 0.00328 -0.00488 0.00000 -0.00492 2.93719 R20 2.04954 0.00095 0.00258 0.00000 0.00258 2.05212 R21 2.83742 -0.00351 0.00051 0.00000 0.00055 2.83797 R22 2.96766 0.00215 -0.00570 0.00000 -0.00570 2.96196 R23 2.06546 -0.00012 -0.00006 0.00000 -0.00006 2.06540 R24 2.06267 -0.00066 0.00225 0.00000 0.00225 2.06491 R25 2.99739 -0.00189 -0.00300 0.00000 -0.00301 2.99438 R26 2.97720 0.00200 -0.00182 0.00000 -0.00181 2.97539 R27 2.06241 0.00129 0.00270 0.00000 0.00270 2.06511 R28 2.90870 0.00055 -0.00129 0.00000 -0.00127 2.90744 R29 2.94789 0.00130 0.00064 0.00000 0.00064 2.94853 R30 2.92046 0.00064 -0.00177 0.00000 -0.00179 2.91867 R31 3.58644 -0.00324 -0.01424 0.00000 -0.01421 3.57223 R32 3.56400 0.00142 -0.00597 0.00000 -0.00595 3.55805 R33 2.89971 -0.00345 -0.00237 0.00000 -0.00238 2.89733 R34 2.06282 0.00096 0.00205 0.00000 0.00205 2.06487 R35 2.07582 -0.00041 0.00104 0.00000 0.00104 2.07686 R36 2.90377 -0.00165 -0.00320 0.00000 -0.00321 2.90057 R37 2.07080 -0.00050 0.00012 0.00000 0.00012 2.07092 R38 2.07011 0.00019 0.00054 0.00000 0.00054 2.07066 R39 2.05768 0.00258 0.00397 0.00000 0.00397 2.06164 R40 2.06924 0.00026 0.00098 0.00000 0.00098 2.07022 R41 2.07137 -0.00021 0.00062 0.00000 0.00062 2.07199 R42 2.05755 0.00126 0.00198 0.00000 0.00198 2.05952 R43 2.05571 0.00110 0.00343 0.00000 0.00343 2.05914 R44 3.46627 -0.00081 -0.00961 0.00000 -0.00963 3.45664 R45 2.87788 -0.00176 -0.00323 0.00000 -0.00326 2.87462 R46 2.06931 -0.00046 0.00035 0.00000 0.00035 2.06965 R47 2.06552 0.00003 0.00093 0.00000 0.00093 2.06645 R48 3.45592 -0.00085 -0.00907 0.00000 -0.00908 3.44684 R49 2.06620 -0.00009 0.00069 0.00000 0.00069 2.06689 R50 2.06807 -0.00018 0.00007 0.00000 0.00007 2.06814 R51 2.06354 -0.00104 0.00127 0.00000 0.00127 2.06481 R52 2.06970 -0.00005 0.00086 0.00000 0.00086 2.07056 R53 2.06744 0.00064 0.00020 0.00000 0.00020 2.06764 R54 2.05777 -0.00116 0.00051 0.00000 0.00051 2.05828 R55 2.07085 -0.00012 0.00056 0.00000 0.00056 2.07141 R56 2.07006 0.00037 -0.00002 0.00000 -0.00002 2.07004 A1 1.82394 0.00116 0.00204 0.00000 0.00213 1.82607 A2 1.94459 -0.00095 -0.00027 0.00000 -0.00028 1.94430 A3 1.96710 -0.00045 -0.00211 0.00000 -0.00214 1.96496 A4 1.91956 0.00032 0.00350 0.00000 0.00346 1.92303 A5 1.95342 -0.00070 0.00078 0.00000 0.00075 1.95417 A6 1.85685 0.00059 -0.00367 0.00000 -0.00365 1.85320 A7 1.79275 -0.00075 0.00205 0.00000 0.00216 1.79491 A8 1.98557 -0.00087 -0.00673 0.00000 -0.00676 1.97881 A9 1.94447 -0.00030 -0.00144 0.00000 -0.00146 1.94301 A10 1.96717 0.00160 0.00762 0.00000 0.00757 1.97474 A11 1.93098 -0.00026 -0.00377 0.00000 -0.00380 1.92718 A12 1.84553 0.00055 0.00206 0.00000 0.00208 1.84761 A13 1.78796 0.00159 0.00337 0.00000 0.00338 1.79134 A14 1.98900 -0.00541 -0.01671 0.00000 -0.01668 1.97233 A15 1.93041 0.00144 -0.00551 0.00000 -0.00555 1.92485 A16 1.99031 0.00306 0.00749 0.00000 0.00748 1.99779 A17 1.92958 -0.00149 0.00119 0.00000 0.00122 1.93080 A18 1.83892 0.00078 0.00933 0.00000 0.00940 1.84832 A19 1.84021 0.00265 0.00886 0.00000 0.00899 1.84920 A20 2.21352 -0.00484 -0.00378 0.00000 -0.00387 2.20965 A21 2.17311 0.00173 -0.00605 0.00000 -0.00607 2.16704 A22 1.66525 -0.00234 0.00407 0.00000 0.00416 1.66941 A23 1.92108 0.00110 0.00350 0.00000 0.00349 1.92457 A24 1.99513 0.00171 -0.00448 0.00000 -0.00453 1.99060 A25 1.96681 0.00110 -0.00157 0.00000 -0.00160 1.96522 A26 2.03897 0.00140 0.00226 0.00000 0.00223 2.04120 A27 1.87160 -0.00261 -0.00302 0.00000 -0.00298 1.86861 A28 2.13615 -0.00108 -0.00759 0.00000 -0.00758 2.12856 A29 1.88753 -0.00005 0.00074 0.00000 0.00071 1.88823 A30 1.86050 0.00072 0.00846 0.00000 0.00846 1.86897 A31 1.79315 0.00159 0.00820 0.00000 0.00820 1.80135 A32 1.90243 -0.00092 0.00124 0.00000 0.00121 1.90365 A33 1.86924 -0.00017 -0.01292 0.00000 -0.01292 1.85632 A34 2.06169 0.00014 0.00835 0.00000 0.00850 2.07019 A35 2.16803 -0.00574 -0.01144 0.00000 -0.01137 2.15667 A36 2.01335 0.00598 0.01100 0.00000 0.01113 2.02447 A37 2.05651 0.00327 0.00506 0.00000 0.00508 2.06159 A38 2.21540 -0.00639 -0.00820 0.00000 -0.00813 2.20728 A39 2.00258 0.00309 0.00069 0.00000 0.00072 2.00330 A40 1.97852 0.00306 0.00202 0.00000 0.00219 1.98072 A41 1.93653 -0.00126 -0.00061 0.00000 -0.00064 1.93589 A42 1.92608 -0.00229 -0.01034 0.00000 -0.01038 1.91570 A43 1.92970 -0.00293 -0.00527 0.00000 -0.00534 1.92436 A44 1.83760 0.00278 0.01520 0.00000 0.01515 1.85275 A45 1.84851 0.00067 -0.00066 0.00000 -0.00063 1.84788 A46 1.98219 -0.00203 0.00229 0.00000 0.00227 1.98446 A47 1.88743 0.00493 0.01183 0.00000 0.01179 1.89922 A48 1.87361 0.00045 -0.00040 0.00000 -0.00038 1.87324 A49 1.97749 -0.00352 -0.01074 0.00000 -0.01071 1.96679 A50 1.85347 0.00056 -0.00248 0.00000 -0.00246 1.85101 A51 1.88442 -0.00028 -0.00070 0.00000 -0.00068 1.88374 A52 1.89954 0.00032 0.01361 0.00000 0.01354 1.91308 A53 2.02728 -0.00251 -0.01030 0.00000 -0.01028 2.01700 A54 1.73045 0.00302 0.01219 0.00000 0.01210 1.74254 A55 1.93527 0.00164 -0.00071 0.00000 -0.00066 1.93461 A56 1.97855 -0.00314 -0.02235 0.00000 -0.02235 1.95621 A57 1.88615 0.00047 0.00702 0.00000 0.00705 1.89320 A58 1.93225 0.00131 -0.00025 0.00000 -0.00013 1.93212 A59 1.94468 -0.00348 -0.01059 0.00000 -0.01058 1.93410 A60 1.95599 0.00366 0.01161 0.00000 0.01155 1.96754 A61 1.94489 0.00024 -0.00716 0.00000 -0.00714 1.93775 A62 1.84060 -0.00181 0.00090 0.00000 0.00089 1.84149 A63 1.84123 0.00020 0.00627 0.00000 0.00630 1.84754 A64 1.98604 -0.00080 0.00070 0.00000 0.00073 1.98677 A65 1.89192 0.00186 0.00948 0.00000 0.00948 1.90140 A66 1.88612 -0.00034 0.00751 0.00000 0.00749 1.89362 A67 1.93681 -0.00172 -0.01055 0.00000 -0.01056 1.92625 A68 1.89987 0.00115 -0.00369 0.00000 -0.00368 1.89619 A69 1.85816 -0.00008 -0.00351 0.00000 -0.00343 1.85473 A70 1.95876 0.00248 0.00349 0.00000 0.00352 1.96228 A71 1.91298 -0.00135 0.00043 0.00000 0.00044 1.91341 A72 1.89532 -0.00017 0.00267 0.00000 0.00265 1.89797 A73 1.93651 -0.00173 -0.00251 0.00000 -0.00252 1.93399 A74 1.90332 0.00028 -0.00096 0.00000 -0.00096 1.90237 A75 1.85348 0.00042 -0.00344 0.00000 -0.00343 1.85005 A76 1.96033 -0.00183 0.00333 0.00000 0.00341 1.96374 A77 1.92561 -0.00030 -0.00078 0.00000 -0.00079 1.92482 A78 1.91255 0.00134 0.00508 0.00000 0.00504 1.91759 A79 1.89181 0.00252 -0.00039 0.00000 -0.00042 1.89139 A80 1.90934 -0.00135 -0.00362 0.00000 -0.00363 1.90571 A81 1.86145 -0.00032 -0.00414 0.00000 -0.00412 1.85733 A82 1.90332 0.00107 0.00746 0.00000 0.00747 1.91079 A83 1.96165 -0.00011 0.00433 0.00000 0.00434 1.96599 A84 1.93861 -0.00028 0.00155 0.00000 0.00155 1.94017 A85 1.86453 -0.00020 -0.00322 0.00000 -0.00320 1.86132 A86 1.88417 -0.00004 -0.00441 0.00000 -0.00441 1.87976 A87 1.90853 -0.00042 -0.00627 0.00000 -0.00628 1.90225 A88 1.72566 -0.00004 -0.00190 0.00000 -0.00175 1.72391 A89 1.86803 0.00080 0.00412 0.00000 0.00418 1.87221 A90 1.86700 -0.00035 0.01188 0.00000 0.01187 1.87887 A91 1.93921 -0.00102 -0.00793 0.00000 -0.00795 1.93126 A92 1.95647 -0.00029 -0.00187 0.00000 -0.00184 1.95463 A93 1.93055 0.00064 0.00126 0.00000 0.00124 1.93179 A94 1.90184 0.00017 -0.00719 0.00000 -0.00720 1.89464 A95 1.86308 -0.00022 0.00029 0.00000 0.00030 1.86338 A96 1.93594 0.00046 0.00118 0.00000 0.00121 1.93715 A97 1.95790 -0.00007 -0.00339 0.00000 -0.00340 1.95450 A98 1.93193 -0.00030 -0.00350 0.00000 -0.00350 1.92843 A99 1.87440 -0.00008 0.01071 0.00000 0.01070 1.88510 A100 1.89970 0.00017 -0.00496 0.00000 -0.00496 1.89474 A101 1.71257 -0.00042 -0.00920 0.00000 -0.00907 1.70349 A102 1.98810 0.00109 0.00202 0.00000 0.00202 1.99012 A103 1.92256 -0.00078 0.00488 0.00000 0.00488 1.92745 A104 1.90698 0.00106 0.00114 0.00000 0.00115 1.90813 A105 1.87891 -0.00027 -0.00492 0.00000 -0.00492 1.87399 A106 1.87951 -0.00086 -0.00344 0.00000 -0.00344 1.87607 A107 1.88467 -0.00032 -0.00004 0.00000 -0.00003 1.88464 A108 1.97154 0.00116 0.00398 0.00000 0.00399 1.97553 A109 1.92752 -0.00057 0.00267 0.00000 0.00267 1.93020 A110 1.90033 0.00123 0.00402 0.00000 0.00403 1.90436 A111 1.89958 -0.00057 -0.00895 0.00000 -0.00895 1.89063 A112 1.88645 -0.00099 -0.00394 0.00000 -0.00393 1.88252 A113 1.87559 -0.00035 0.00197 0.00000 0.00199 1.87758 D1 -0.03604 0.00108 0.02183 0.00000 0.02182 -0.01422 D2 -2.16759 0.00009 0.01488 0.00000 0.01485 -2.15273 D3 2.03151 0.00020 0.01790 0.00000 0.01791 2.04942 D4 -2.10822 0.00050 0.01660 0.00000 0.01658 -2.09164 D5 2.04342 -0.00049 0.00964 0.00000 0.00962 2.05304 D6 -0.04067 -0.00038 0.01267 0.00000 0.01267 -0.02800 D7 2.08899 0.00072 0.02292 0.00000 0.02292 2.11191 D8 -0.04256 -0.00027 0.01596 0.00000 0.01595 -0.02660 D9 -2.12664 -0.00015 0.01898 0.00000 0.01901 -2.10764 D10 -0.52215 -0.00025 -0.00949 0.00000 -0.00948 -0.53163 D11 1.63642 0.00157 -0.00737 0.00000 -0.00736 1.62906 D12 -2.57896 -0.00003 -0.01020 0.00000 -0.01023 -2.58919 D13 1.56694 -0.00055 -0.00685 0.00000 -0.00684 1.56010 D14 -2.55768 0.00127 -0.00474 0.00000 -0.00471 -2.56239 D15 -0.48987 -0.00033 -0.00756 0.00000 -0.00759 -0.49746 D16 -2.65616 -0.00005 -0.00866 0.00000 -0.00866 -2.66483 D17 -0.49759 0.00177 -0.00655 0.00000 -0.00654 -0.50413 D18 1.57021 0.00017 -0.00937 0.00000 -0.00941 1.56080 D19 0.60872 -0.00104 -0.02873 0.00000 -0.02869 0.58003 D20 -2.18771 -0.00037 -0.02510 0.00000 -0.02511 -2.21281 D21 2.75268 -0.00170 -0.03143 0.00000 -0.03140 2.72128 D22 -0.04375 -0.00104 -0.02780 0.00000 -0.02781 -0.07156 D23 -1.46829 -0.00014 -0.02642 0.00000 -0.02641 -1.49470 D24 2.01847 0.00052 -0.02279 0.00000 -0.02283 1.99565 D25 0.85536 -0.00221 -0.00901 0.00000 -0.00900 0.84636 D26 -1.17900 -0.00267 -0.01019 0.00000 -0.01017 -1.18917 D27 2.99681 -0.00128 -0.00576 0.00000 -0.00574 2.99107 D28 -1.30234 0.00163 0.00507 0.00000 0.00504 -1.29730 D29 2.94649 0.00117 0.00389 0.00000 0.00387 2.95036 D30 0.83912 0.00256 0.00833 0.00000 0.00830 0.84741 D31 2.91275 -0.00035 -0.01305 0.00000 -0.01306 2.89970 D32 0.87840 -0.00081 -0.01423 0.00000 -0.01422 0.86418 D33 -1.22897 0.00057 -0.00979 0.00000 -0.00980 -1.23877 D34 -1.42493 0.00086 -0.00941 0.00000 -0.00942 -1.43435 D35 2.78363 -0.00052 -0.01592 0.00000 -0.01593 2.76771 D36 0.77875 -0.00066 -0.00552 0.00000 -0.00553 0.77322 D37 0.61978 0.00124 -0.01183 0.00000 -0.01177 0.60802 D38 -1.45484 -0.00013 -0.01834 0.00000 -0.01827 -1.47311 D39 2.82346 -0.00027 -0.00794 0.00000 -0.00787 2.81559 D40 2.73889 0.00174 0.00097 0.00000 0.00093 2.73982 D41 0.66427 0.00037 -0.00554 0.00000 -0.00557 0.65869 D42 -1.34062 0.00023 0.00486 0.00000 0.00482 -1.33579 D43 -0.91329 0.00250 0.02328 0.00000 0.02324 -0.89005 D44 1.08350 0.00288 0.02879 0.00000 0.02877 1.11227 D45 -3.02082 0.00139 0.02506 0.00000 0.02503 -2.99578 D46 1.89340 0.00019 0.02023 0.00000 0.02021 1.91361 D47 -2.39300 0.00056 0.02574 0.00000 0.02575 -2.36725 D48 -0.21413 -0.00092 0.02200 0.00000 0.02201 -0.19212 D49 3.05012 -0.00235 -0.02902 0.00000 -0.02903 3.02109 D50 0.05799 -0.00245 -0.01047 0.00000 -0.01054 0.04745 D51 0.31546 -0.00136 -0.02756 0.00000 -0.02763 0.28783 D52 -2.67667 -0.00146 -0.00901 0.00000 -0.00914 -2.68581 D53 0.94821 -0.00106 -0.00219 0.00000 -0.00215 0.94606 D54 -1.16486 -0.00090 -0.00083 0.00000 -0.00079 -1.16565 D55 3.05069 -0.00068 -0.00443 0.00000 -0.00438 3.04631 D56 -0.88725 0.00060 -0.00813 0.00000 -0.00818 -0.89543 D57 -3.00032 0.00076 -0.00677 0.00000 -0.00682 -3.00714 D58 1.21523 0.00098 -0.01037 0.00000 -0.01041 1.20482 D59 3.12828 0.00002 -0.00753 0.00000 -0.00753 3.12075 D60 1.01521 0.00019 -0.00617 0.00000 -0.00617 1.00904 D61 -1.05242 0.00041 -0.00977 0.00000 -0.00977 -1.06218 D62 -0.99047 0.00041 -0.01983 0.00000 -0.01986 -1.01034 D63 -3.12238 0.00074 -0.01300 0.00000 -0.01304 -3.13542 D64 1.10533 0.00075 -0.01944 0.00000 -0.01947 1.08586 D65 0.93194 -0.00051 -0.01619 0.00000 -0.01615 0.91579 D66 -1.19996 -0.00018 -0.00936 0.00000 -0.00933 -1.20929 D67 3.02775 -0.00017 -0.01580 0.00000 -0.01576 3.01199 D68 -3.12508 -0.00020 -0.01921 0.00000 -0.01920 3.13890 D69 1.02620 0.00013 -0.01238 0.00000 -0.01238 1.01382 D70 -1.02928 0.00014 -0.01882 0.00000 -0.01881 -1.04809 D71 -1.72164 -0.00023 0.01853 0.00000 0.01855 -1.70309 D72 1.73502 -0.00278 -0.01694 0.00000 -0.01691 1.71811 D73 0.39789 0.00040 0.02172 0.00000 0.02173 0.41962 D74 -2.42863 -0.00215 -0.01375 0.00000 -0.01372 -2.44236 D75 2.37658 0.00060 0.01148 0.00000 0.01149 2.38808 D76 -0.44994 -0.00195 -0.02398 0.00000 -0.02396 -0.47390 D77 -2.42006 -0.00084 -0.00808 0.00000 -0.00816 -2.42822 D78 -0.22179 -0.00029 -0.00556 0.00000 -0.00556 -0.22735 D79 1.79245 0.00111 0.00592 0.00000 0.00599 1.79844 D80 1.02877 -0.00245 -0.04242 0.00000 -0.04247 0.98630 D81 -3.05614 -0.00189 -0.03990 0.00000 -0.03987 -3.09601 D82 -1.04190 -0.00050 -0.02842 0.00000 -0.02833 -1.07023 D83 1.86890 -0.00303 -0.04287 0.00000 -0.04289 1.82601 D84 -0.31466 -0.00047 -0.03691 0.00000 -0.03694 -0.35160 D85 -2.35807 0.00090 -0.02944 0.00000 -0.02940 -2.38747 D86 -1.12719 -0.00317 -0.02525 0.00000 -0.02529 -1.15247 D87 2.97244 -0.00061 -0.01929 0.00000 -0.01934 2.95311 D88 0.92903 0.00076 -0.01182 0.00000 -0.01180 0.91723 D89 -0.84751 0.00060 0.02610 0.00000 0.02605 -0.82145 D90 -3.05821 0.00283 0.02919 0.00000 0.02915 -3.02906 D91 1.19580 0.00041 0.02410 0.00000 0.02408 1.21988 D92 1.33971 -0.00107 0.02265 0.00000 0.02264 1.36235 D93 -0.87099 0.00117 0.02574 0.00000 0.02573 -0.84526 D94 -2.90016 -0.00126 0.02065 0.00000 0.02066 -2.87950 D95 -2.95450 -0.00018 0.02747 0.00000 0.02745 -2.92706 D96 1.11798 0.00206 0.03055 0.00000 0.03054 1.14852 D97 -0.91119 -0.00037 0.02546 0.00000 0.02547 -0.88572 D98 0.98693 -0.00117 0.00564 0.00000 0.00564 0.99258 D99 -1.26364 0.00063 0.00917 0.00000 0.00918 -1.25447 D100 2.89438 0.00104 0.01621 0.00000 0.01628 2.91066 D101 -3.13372 0.00101 0.01476 0.00000 0.01476 -3.11896 D102 0.89889 0.00281 0.01829 0.00000 0.01829 0.91718 D103 -1.22628 0.00322 0.02533 0.00000 0.02540 -1.20088 D104 -1.06809 -0.00095 0.00646 0.00000 0.00643 -1.06166 D105 2.96452 0.00085 0.00999 0.00000 0.00997 2.97448 D106 0.83935 0.00126 0.01703 0.00000 0.01707 0.85643 D107 1.34693 -0.00266 -0.01686 0.00000 -0.01684 1.33008 D108 -2.76140 -0.00392 -0.03375 0.00000 -0.03376 -2.79516 D109 -0.70273 -0.00357 -0.02536 0.00000 -0.02531 -0.72804 D110 -0.86650 -0.00127 -0.02114 0.00000 -0.02116 -0.88766 D111 1.30836 -0.00253 -0.03802 0.00000 -0.03807 1.27028 D112 -2.91616 -0.00219 -0.02963 0.00000 -0.02962 -2.94578 D113 -2.91412 0.00029 -0.01147 0.00000 -0.01148 -2.92560 D114 -0.73926 -0.00097 -0.02836 0.00000 -0.02839 -0.76765 D115 1.31940 -0.00063 -0.01997 0.00000 -0.01994 1.29946 D116 -3.11543 -0.00167 -0.01162 0.00000 -0.01163 -3.12705 D117 -1.00265 0.00010 -0.01041 0.00000 -0.01040 -1.01305 D118 1.04182 0.00033 -0.01288 0.00000 -0.01287 1.02895 D119 -0.93529 -0.00183 -0.00187 0.00000 -0.00190 -0.93719 D120 1.17748 -0.00007 -0.00066 0.00000 -0.00067 1.17682 D121 -3.06123 0.00017 -0.00312 0.00000 -0.00314 -3.06437 D122 1.24313 -0.00437 -0.02559 0.00000 -0.02557 1.21755 D123 -2.92729 -0.00260 -0.02438 0.00000 -0.02434 -2.95163 D124 -0.88281 -0.00236 -0.02684 0.00000 -0.02682 -0.90963 D125 -0.87281 0.00038 0.02524 0.00000 0.02530 -0.84752 D126 -2.93697 0.00000 0.02160 0.00000 0.02166 -2.91531 D127 1.20159 0.00084 0.02548 0.00000 0.02554 1.22714 D128 -2.88343 -0.00046 0.01177 0.00000 0.01175 -2.87168 D129 1.33560 -0.00084 0.00813 0.00000 0.00812 1.34372 D130 -0.80902 -0.00001 0.01201 0.00000 0.01199 -0.79702 D131 1.24736 -0.00079 0.02248 0.00000 0.02244 1.26980 D132 -0.81679 -0.00118 0.01884 0.00000 0.01880 -0.79799 D133 -2.96141 -0.00034 0.02273 0.00000 0.02268 -2.93873 D134 0.88896 -0.00074 0.00605 0.00000 0.00606 0.89501 D135 3.05276 -0.00212 0.00001 0.00000 0.00003 3.05279 D136 -1.22322 -0.00144 0.00491 0.00000 0.00491 -1.21831 D137 -1.28579 0.00264 0.02493 0.00000 0.02496 -1.26083 D138 0.87802 0.00125 0.01889 0.00000 0.01893 0.89695 D139 2.88523 0.00193 0.02379 0.00000 0.02381 2.90903 D140 3.00816 0.00329 0.02050 0.00000 0.02047 3.02863 D141 -1.11122 0.00190 0.01446 0.00000 0.01445 -1.09677 D142 0.89599 0.00259 0.01936 0.00000 0.01933 0.91531 D143 2.26326 0.00244 -0.01560 0.00000 -0.01556 2.24770 D144 -1.85218 0.00175 -0.02860 0.00000 -0.02860 -1.88077 D145 0.13667 -0.00016 -0.02755 0.00000 -0.02751 0.10916 D146 -1.82233 0.00188 0.02764 0.00000 0.02768 -1.79465 D147 2.35714 -0.00061 0.02071 0.00000 0.02071 2.37786 D148 0.29693 -0.00014 0.02554 0.00000 0.02551 0.32244 D149 -0.94751 0.00186 0.01578 0.00000 0.01579 -0.93172 D150 1.21245 0.00038 0.01532 0.00000 0.01533 1.22778 D151 -3.05297 0.00006 0.01294 0.00000 0.01295 -3.04002 D152 -3.08684 0.00132 0.01090 0.00000 0.01088 -3.07596 D153 -0.92688 -0.00016 0.01044 0.00000 0.01042 -0.91645 D154 1.09089 -0.00049 0.00805 0.00000 0.00804 1.09893 D155 1.15696 0.00172 0.02318 0.00000 0.02320 1.18016 D156 -2.96626 0.00024 0.02272 0.00000 0.02274 -2.94352 D157 -0.94849 -0.00008 0.02033 0.00000 0.02036 -0.92814 D158 0.96609 -0.00102 -0.01728 0.00000 -0.01725 0.94885 D159 -1.16598 -0.00121 -0.01819 0.00000 -0.01818 -1.18417 D160 3.09386 -0.00149 -0.01114 0.00000 -0.01111 3.08276 D161 -1.18067 0.00022 -0.01851 0.00000 -0.01850 -1.19917 D162 2.97044 0.00003 -0.01942 0.00000 -0.01943 2.95101 D163 0.94710 -0.00025 -0.01236 0.00000 -0.01236 0.93474 D164 3.06692 0.00053 -0.01233 0.00000 -0.01231 3.05461 D165 0.93484 0.00035 -0.01324 0.00000 -0.01324 0.92160 D166 -1.08850 0.00006 -0.00618 0.00000 -0.00616 -1.09466 D167 -0.63978 -0.00003 0.02052 0.00000 0.02051 -0.61926 D168 -2.73976 0.00008 0.01394 0.00000 0.01398 -2.72578 D169 1.46960 0.00066 0.01998 0.00000 0.01999 1.48959 D170 0.91116 -0.00017 -0.00178 0.00000 -0.00177 0.90939 D171 -1.19488 0.00007 0.00161 0.00000 0.00160 -1.19328 D172 2.95975 -0.00044 0.00951 0.00000 0.00951 2.96926 D173 2.95304 -0.00026 0.01418 0.00000 0.01419 2.96723 D174 0.84699 -0.00003 0.01756 0.00000 0.01756 0.86456 D175 -1.28156 -0.00053 0.02546 0.00000 0.02547 -1.25609 D176 -1.20370 0.00020 0.00457 0.00000 0.00458 -1.19913 D177 2.97344 0.00044 0.00796 0.00000 0.00795 2.98138 D178 0.84488 -0.00007 0.01586 0.00000 0.01586 0.86074 D179 -0.74746 0.00057 -0.01267 0.00000 -0.01273 -0.76019 D180 1.36115 0.00082 -0.01306 0.00000 -0.01309 1.34806 D181 -2.85042 0.00081 -0.01462 0.00000 -0.01463 -2.86505 Item Value Threshold Converged? Maximum Force 0.009062 0.000450 NO RMS Force 0.001660 0.000300 NO Maximum Displacement 0.195612 0.001800 NO RMS Displacement 0.047422 0.001200 NO Predicted change in Energy=-1.062399D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.341753 0.436153 1.721442 2 6 0 2.528549 -0.897470 1.710487 3 6 0 3.646088 0.723622 0.220998 4 6 0 2.432927 -1.221452 0.233359 5 6 0 3.730848 -0.713839 -0.392709 6 6 0 2.581779 1.654240 -0.451890 7 6 0 1.240746 1.107308 -0.990105 8 8 0 1.146059 0.859351 -2.185237 9 6 0 1.314339 -1.476764 -0.457398 10 1 0 1.391121 -1.580836 -1.535605 11 6 0 -0.090175 -1.440670 0.073078 12 6 0 -0.895485 -0.173481 -0.376881 13 6 0 -0.096865 1.183917 -0.202220 14 6 0 -2.282534 -0.162242 0.368134 15 6 0 -2.109872 0.283557 1.836775 16 6 0 -1.329220 1.593125 1.999017 17 6 0 0.029011 1.557603 1.284941 18 6 0 -0.781295 2.367979 -0.953265 19 1 0 -1.089499 -0.274363 -1.447589 20 16 0 -3.521283 0.943646 -0.535141 21 6 0 -4.911661 -0.238425 -0.659437 22 6 0 -4.312012 -1.620289 -0.871266 23 16 0 -3.078486 -1.866621 0.449594 24 6 0 4.981076 -1.454486 0.145501 25 6 0 3.819042 -0.735651 -1.921409 26 1 0 4.274983 0.330002 2.282196 27 1 0 2.795481 1.256747 2.192071 28 1 0 1.555582 -0.814730 2.194797 29 1 0 3.061676 -1.694025 2.243138 30 1 0 4.606389 1.243792 0.120666 31 1 0 3.038171 2.112155 -1.335921 32 1 0 2.379779 2.470374 0.248378 33 1 0 -0.098145 -1.526945 1.162601 34 1 0 -0.647976 -2.303394 -0.299168 35 1 0 -3.095902 0.368762 2.299851 36 1 0 -1.581110 -0.510571 2.382330 37 1 0 -1.936752 2.430970 1.638620 38 1 0 -1.166041 1.775811 3.067031 39 1 0 0.670496 0.842266 1.801678 40 1 0 0.513312 2.535302 1.383490 41 1 0 -0.074993 3.201952 -1.041747 42 1 0 -1.653373 2.752202 -0.424464 43 1 0 -1.077433 2.076300 -1.960521 44 1 0 -5.536460 0.071380 -1.503912 45 1 0 -5.519211 -0.216222 0.249503 46 1 0 -3.839906 -1.695924 -1.854978 47 1 0 -5.063724 -2.410885 -0.783916 48 1 0 5.043276 -1.487909 1.235867 49 1 0 5.896284 -0.975465 -0.219847 50 1 0 4.973306 -2.487419 -0.215258 51 1 0 2.979727 -0.239148 -2.406568 52 1 0 3.869390 -1.766736 -2.289999 53 1 0 4.737155 -0.227045 -2.234982 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4858829 0.1499509 0.1438804 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 2532.3621846554 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 = 2532.2810916992 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003118 -0.000054 -0.000899 Ang= -0.37 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003723 -0.000020 0.001142 Ang= 0.45 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2937. Iteration 1 A*A^-1 deviation from orthogonality is 4.55D-15 for 2968 2348. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 2937. Iteration 1 A^-1*A deviation from orthogonality is 1.90D-15 for 2949 2901. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -1651.87973911 A.U. after 8 cycles NFock= 8 Conv=0.38D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000072456 -0.000619522 0.000425375 2 6 0.001114730 -0.000018140 -0.001015911 3 6 0.000580417 0.001168354 -0.003471636 4 6 -0.001661119 0.001322253 -0.000178875 5 6 -0.001655078 0.000417173 0.001459662 6 6 0.000837896 0.001862448 0.002185328 7 6 0.004047496 0.000077422 -0.001479217 8 8 -0.001072404 -0.001020615 0.004400779 9 6 0.001121684 -0.001856232 -0.001380327 10 1 -0.000662904 -0.000201781 -0.000318813 11 6 -0.003613519 0.002030290 0.000811685 12 6 0.000790824 -0.000761338 0.000901958 13 6 0.000777518 -0.002270432 -0.002030517 14 6 -0.000175815 0.001924038 -0.000735332 15 6 0.000606319 0.000808399 -0.001715062 16 6 0.000338429 0.000239221 -0.000739115 17 6 -0.001452706 0.000918965 -0.000896119 18 6 0.002322903 0.001188519 -0.000676511 19 1 -0.000806942 0.000074432 0.000481397 20 16 0.000418986 0.000367696 0.000901802 21 6 -0.001019111 -0.002163831 -0.002570050 22 6 0.001173721 -0.001754829 0.002332399 23 16 0.000628470 -0.001803895 0.000441126 24 6 -0.000468147 -0.000220132 -0.000680069 25 6 0.000216821 -0.000912232 0.001584473 26 1 -0.000280312 -0.000788853 0.000089131 27 1 0.000363844 -0.001012682 0.000152393 28 1 0.000168307 0.000350423 -0.000376398 29 1 0.000526243 0.000393111 0.000441367 30 1 0.000076387 -0.000344227 0.000157071 31 1 -0.001589608 -0.000322618 -0.000354989 32 1 0.000433046 -0.000517448 -0.000513396 33 1 0.000417894 0.000835925 0.000296346 34 1 -0.000373742 0.001189994 0.000159452 35 1 0.000059140 -0.000253875 -0.000166318 36 1 0.000409794 -0.000099674 0.000826710 37 1 -0.000673921 -0.000266296 0.000510497 38 1 0.000181496 -0.000283596 -0.000194696 39 1 0.000593905 -0.000850477 0.000361525 40 1 0.000077423 -0.000283996 0.000087478 41 1 0.000076020 0.000066807 -0.000659214 42 1 -0.000420531 -0.000196480 0.000122248 43 1 -0.000507494 0.000232988 -0.000032384 44 1 -0.000053286 0.001402524 0.000799556 45 1 0.000013565 0.000248822 0.000049338 46 1 -0.000226663 0.000059124 -0.000212631 47 1 -0.000151673 0.000784526 -0.001265371 48 1 -0.000045321 -0.000465838 0.000835356 49 1 0.000462328 -0.000616483 0.000185691 50 1 -0.000673966 0.000320824 0.000349940 51 1 -0.000734328 0.001302467 0.000086909 52 1 0.000016150 0.000252488 -0.000371915 53 1 -0.000460708 0.000066287 0.000597877 ------------------------------------------------------------------- Cartesian Forces: Max 0.004400779 RMS 0.001086766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004459358 RMS 0.000763857 Search for a local minimum. Step number 4 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 3 2 4 ITU= 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00282 0.00293 0.00326 Eigenvalues --- 0.00352 0.00453 0.00488 0.00585 0.00667 Eigenvalues --- 0.00955 0.01131 0.01329 0.01495 0.01755 Eigenvalues --- 0.01785 0.02039 0.02400 0.02707 0.03193 Eigenvalues --- 0.03306 0.03633 0.03934 0.03951 0.04076 Eigenvalues --- 0.04094 0.04210 0.04297 0.04463 0.04691 Eigenvalues --- 0.04755 0.04780 0.04876 0.04984 0.05048 Eigenvalues --- 0.05149 0.05187 0.05249 0.05273 0.05411 Eigenvalues --- 0.05457 0.05501 0.05597 0.05604 0.05685 Eigenvalues --- 0.05877 0.05884 0.05985 0.06070 0.06350 Eigenvalues --- 0.06468 0.06599 0.07069 0.07390 0.07620 Eigenvalues --- 0.07804 0.08100 0.08165 0.08276 0.08349 Eigenvalues --- 0.08451 0.08704 0.09319 0.09332 0.09600 Eigenvalues --- 0.09933 0.10075 0.10530 0.10677 0.10870 Eigenvalues --- 0.10881 0.10964 0.11498 0.11857 0.12233 Eigenvalues --- 0.12494 0.13821 0.14730 0.15509 0.15694 Eigenvalues --- 0.15912 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16101 0.16855 Eigenvalues --- 0.18180 0.19532 0.20166 0.20279 0.20340 Eigenvalues --- 0.20833 0.21542 0.21844 0.23862 0.24060 Eigenvalues --- 0.24111 0.24231 0.24730 0.25523 0.25682 Eigenvalues --- 0.25768 0.26596 0.26643 0.26715 0.27274 Eigenvalues --- 0.27478 0.27545 0.28115 0.28437 0.28659 Eigenvalues --- 0.28767 0.28941 0.30109 0.30228 0.30640 Eigenvalues --- 0.32630 0.33484 0.33621 0.33776 0.33820 Eigenvalues --- 0.33831 0.33847 0.33965 0.33988 0.34031 Eigenvalues --- 0.34044 0.34049 0.34052 0.34067 0.34068 Eigenvalues --- 0.34098 0.34136 0.34162 0.34206 0.34288 Eigenvalues --- 0.34296 0.34340 0.34353 0.34384 0.34444 Eigenvalues --- 0.34515 0.34784 0.34855 0.35052 0.35486 Eigenvalues --- 0.37333 0.53937 0.86360 RFO step: Lambda=-3.30062752D-03 EMin= 2.26580510D-03 Quartic linear search produced a step of 0.00239. Iteration 1 RMS(Cart)= 0.08126055 RMS(Int)= 0.00173538 Iteration 2 RMS(Cart)= 0.00317533 RMS(Int)= 0.00029203 Iteration 3 RMS(Cart)= 0.00000374 RMS(Int)= 0.00029202 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00029202 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95183 -0.00154 0.00002 0.00144 0.00179 2.95362 R2 2.94373 -0.00079 0.00001 -0.00010 -0.00012 2.94360 R3 2.06718 -0.00060 0.00000 -0.00389 -0.00389 2.06329 R4 2.06429 0.00027 0.00000 0.00027 0.00027 2.06456 R5 2.86343 0.00060 0.00000 0.00381 0.00401 2.86744 R6 2.05977 0.00011 0.00000 -0.00099 -0.00099 2.05879 R7 2.07220 -0.00048 0.00000 -0.00135 -0.00135 2.07085 R8 2.95796 0.00320 0.00002 0.02292 0.02312 2.98108 R9 2.95884 0.00160 0.00002 0.01774 0.01755 2.97640 R10 2.07252 -0.00024 0.00000 -0.00182 -0.00182 2.07070 R11 2.88716 0.00101 0.00000 0.00384 0.00377 2.89093 R12 2.53080 0.00038 0.00000 -0.00123 -0.00070 2.53010 R13 2.92834 -0.00016 0.00000 -0.00248 -0.00249 2.92586 R14 2.89392 0.00157 0.00000 0.00678 0.00678 2.90070 R15 2.91972 0.00124 0.00001 0.01156 0.01107 2.93079 R16 2.06965 -0.00090 -0.00001 -0.00586 -0.00587 2.06379 R17 2.06772 0.00048 0.00000 0.00164 0.00164 2.06936 R18 2.31350 0.00446 -0.00001 0.00159 0.00158 2.31508 R19 2.93719 0.00296 0.00001 0.01767 0.01768 2.95488 R20 2.05212 -0.00022 0.00000 -0.00303 -0.00303 2.04909 R21 2.83797 -0.00191 0.00000 -0.00770 -0.00760 2.83037 R22 2.96196 0.00436 0.00001 0.02247 0.02251 2.98447 R23 2.06540 -0.00010 0.00000 -0.00024 -0.00024 2.06516 R24 2.06491 -0.00077 0.00000 -0.00421 -0.00422 2.06070 R25 2.99438 0.00150 0.00001 0.00825 0.00759 3.00197 R26 2.97539 0.00216 0.00000 0.00774 0.00760 2.98299 R27 2.06511 0.00034 -0.00001 -0.00130 -0.00131 2.06380 R28 2.90744 0.00078 0.00000 0.00352 0.00343 2.91086 R29 2.94853 0.00052 0.00000 0.00127 0.00127 2.94980 R30 2.91867 0.00084 0.00000 0.00511 0.00521 2.92388 R31 3.57223 0.00046 0.00003 0.01448 0.01435 3.58658 R32 3.55805 0.00111 0.00001 0.01172 0.01154 3.56959 R33 2.89733 -0.00101 0.00000 0.00186 0.00205 2.89938 R34 2.06487 0.00030 0.00000 -0.00086 -0.00087 2.06400 R35 2.07686 -0.00068 0.00000 -0.00302 -0.00302 2.07384 R36 2.90057 -0.00002 0.00001 0.00612 0.00627 2.90684 R37 2.07092 -0.00045 0.00000 -0.00149 -0.00149 2.06944 R38 2.07066 0.00003 0.00000 -0.00038 -0.00038 2.07028 R39 2.06164 -0.00099 -0.00001 -0.00749 -0.00750 2.05415 R40 2.07022 -0.00015 0.00000 -0.00138 -0.00138 2.06885 R41 2.07199 -0.00012 0.00000 -0.00080 -0.00080 2.07119 R42 2.05952 -0.00024 0.00000 -0.00280 -0.00281 2.05672 R43 2.05914 -0.00013 -0.00001 -0.00351 -0.00352 2.05562 R44 3.45664 0.00099 0.00002 0.01097 0.01110 3.46775 R45 2.87462 -0.00059 0.00001 0.00035 0.00058 2.87519 R46 2.06965 -0.00050 0.00000 -0.00182 -0.00182 2.06784 R47 2.06645 -0.00011 0.00000 -0.00110 -0.00110 2.06535 R48 3.44684 0.00041 0.00002 0.01073 0.01081 3.45765 R49 2.06689 -0.00016 0.00000 -0.00105 -0.00106 2.06584 R50 2.06814 -0.00016 0.00000 -0.00056 -0.00056 2.06759 R51 2.06481 -0.00093 0.00000 -0.00385 -0.00385 2.06096 R52 2.07056 -0.00030 0.00000 -0.00168 -0.00168 2.06888 R53 2.06764 0.00053 0.00000 0.00146 0.00146 2.06910 R54 2.05828 -0.00139 0.00000 -0.00461 -0.00461 2.05366 R55 2.07141 -0.00023 0.00000 -0.00117 -0.00117 2.07024 R56 2.07004 0.00032 0.00000 0.00098 0.00098 2.07102 A1 1.82607 0.00091 0.00000 0.00186 0.00158 1.82765 A2 1.94430 -0.00076 0.00000 -0.00615 -0.00602 1.93828 A3 1.96496 -0.00028 0.00000 -0.00076 -0.00072 1.96423 A4 1.92303 0.00006 -0.00001 -0.00278 -0.00268 1.92035 A5 1.95417 -0.00053 0.00000 -0.00221 -0.00215 1.95202 A6 1.85320 0.00056 0.00001 0.00945 0.00941 1.86262 A7 1.79491 -0.00024 0.00000 -0.00032 -0.00036 1.79454 A8 1.97881 -0.00037 0.00001 0.00286 0.00285 1.98166 A9 1.94301 -0.00009 0.00000 -0.00295 -0.00291 1.94010 A10 1.97474 0.00055 -0.00001 -0.00322 -0.00319 1.97155 A11 1.92718 0.00002 0.00001 0.00438 0.00437 1.93155 A12 1.84761 0.00014 0.00000 -0.00066 -0.00067 1.84695 A13 1.79134 0.00024 -0.00001 0.00261 0.00260 1.79394 A14 1.97233 -0.00170 0.00003 0.00808 0.00769 1.98001 A15 1.92485 0.00068 0.00001 0.00621 0.00642 1.93128 A16 1.99779 0.00151 -0.00001 0.01033 0.01022 2.00800 A17 1.93080 -0.00064 0.00000 -0.00870 -0.00883 1.92197 A18 1.84832 -0.00010 -0.00002 -0.01771 -0.01743 1.83088 A19 1.84920 0.00093 -0.00002 -0.00284 -0.00305 1.84615 A20 2.20965 -0.00169 0.00001 -0.00712 -0.00632 2.20332 A21 2.16704 0.00063 0.00001 0.00703 0.00638 2.17342 A22 1.66941 -0.00146 -0.00001 -0.00648 -0.00647 1.66294 A23 1.92457 0.00087 -0.00001 0.00185 0.00174 1.92631 A24 1.99060 0.00104 0.00001 0.01076 0.01084 2.00144 A25 1.96522 0.00042 0.00000 -0.00290 -0.00270 1.96252 A26 2.04120 0.00113 0.00000 0.00748 0.00724 2.04844 A27 1.86861 -0.00176 0.00001 -0.00957 -0.00954 1.85908 A28 2.12856 0.00067 0.00001 0.02023 0.01797 2.14653 A29 1.88823 -0.00031 0.00000 -0.00353 -0.00313 1.88511 A30 1.86897 -0.00022 -0.00002 -0.01366 -0.01276 1.85620 A31 1.80135 0.00028 -0.00002 -0.00359 -0.00265 1.79870 A32 1.90365 -0.00093 0.00000 -0.01579 -0.01525 1.88839 A33 1.85632 0.00057 0.00002 0.01854 0.01830 1.87462 A34 2.07019 -0.00107 -0.00002 -0.00760 -0.00773 2.06246 A35 2.15667 -0.00063 0.00002 0.01942 0.01836 2.17503 A36 2.02447 0.00194 -0.00002 0.00206 0.00171 2.02619 A37 2.06159 0.00032 -0.00001 0.00009 -0.00029 2.06130 A38 2.20728 -0.00054 0.00002 0.00096 0.00139 2.20867 A39 2.00330 0.00025 0.00000 0.00259 0.00222 2.00552 A40 1.98072 0.00220 0.00000 0.00666 0.00576 1.98648 A41 1.93589 -0.00064 0.00000 -0.00879 -0.00862 1.92728 A42 1.91570 -0.00154 0.00002 0.00422 0.00460 1.92030 A43 1.92436 -0.00129 0.00001 -0.00438 -0.00418 1.92017 A44 1.85275 0.00071 -0.00003 -0.00144 -0.00116 1.85159 A45 1.84788 0.00049 0.00000 0.00407 0.00396 1.85184 A46 1.98446 -0.00081 0.00000 -0.00969 -0.01098 1.97348 A47 1.89922 0.00154 -0.00002 -0.00752 -0.00718 1.89204 A48 1.87324 0.00005 0.00000 0.01048 0.01078 1.88402 A49 1.96679 -0.00114 0.00002 -0.01473 -0.01487 1.95192 A50 1.85101 0.00065 0.00000 0.01427 0.01466 1.86566 A51 1.88374 -0.00025 0.00000 0.01033 0.01030 1.89404 A52 1.91308 -0.00081 -0.00003 -0.01248 -0.01269 1.90039 A53 2.01700 0.00070 0.00002 0.01970 0.01997 2.03697 A54 1.74254 0.00009 -0.00002 -0.01076 -0.01064 1.73191 A55 1.93461 -0.00034 0.00000 -0.01557 -0.01590 1.91871 A56 1.95621 0.00170 0.00004 0.03816 0.03877 1.99497 A57 1.89320 -0.00119 -0.00001 -0.01554 -0.01552 1.87767 A58 1.93212 0.00024 0.00000 -0.00686 -0.00735 1.92477 A59 1.93410 -0.00012 0.00002 0.00918 0.00939 1.94349 A60 1.96754 0.00089 -0.00002 0.00310 0.00358 1.97112 A61 1.93775 -0.00009 0.00001 0.00100 0.00130 1.93905 A62 1.84149 -0.00001 0.00000 0.00641 0.00651 1.84800 A63 1.84754 -0.00096 -0.00001 -0.01317 -0.01372 1.83381 A64 1.98677 0.00031 0.00000 -0.00455 -0.00444 1.98233 A65 1.90140 0.00004 -0.00002 -0.00700 -0.00705 1.89434 A66 1.89362 -0.00052 -0.00001 -0.01057 -0.01061 1.88301 A67 1.92625 -0.00022 0.00002 0.01186 0.01194 1.93819 A68 1.89619 0.00018 0.00001 0.00400 0.00378 1.89997 A69 1.85473 0.00020 0.00001 0.00673 0.00666 1.86138 A70 1.96228 0.00019 -0.00001 -0.00174 -0.00205 1.96022 A71 1.91341 -0.00011 0.00000 -0.00658 -0.00646 1.90695 A72 1.89797 -0.00031 -0.00001 -0.00089 -0.00085 1.89712 A73 1.93399 -0.00036 0.00000 -0.00285 -0.00277 1.93122 A74 1.90237 0.00044 0.00000 0.00733 0.00740 1.90977 A75 1.85005 0.00016 0.00001 0.00529 0.00525 1.85530 A76 1.96374 0.00027 -0.00001 -0.00538 -0.00574 1.95800 A77 1.92482 -0.00001 0.00000 0.00116 0.00132 1.92614 A78 1.91759 -0.00032 -0.00001 -0.00635 -0.00632 1.91127 A79 1.89139 0.00010 0.00000 0.00240 0.00239 1.89378 A80 1.90571 -0.00028 0.00001 0.00109 0.00126 1.90697 A81 1.85733 0.00024 0.00001 0.00795 0.00791 1.86524 A82 1.91079 -0.00002 -0.00001 -0.00657 -0.00660 1.90419 A83 1.96599 -0.00018 -0.00001 -0.00514 -0.00517 1.96082 A84 1.94017 -0.00064 0.00000 -0.00521 -0.00523 1.93494 A85 1.86132 0.00009 0.00001 0.00286 0.00284 1.86417 A86 1.87976 0.00047 0.00001 0.00794 0.00793 1.88770 A87 1.90225 0.00035 0.00001 0.00707 0.00707 1.90932 A88 1.72391 0.00030 0.00000 0.00375 0.00255 1.72646 A89 1.87221 0.00021 -0.00001 -0.00595 -0.00647 1.86574 A90 1.87887 -0.00054 -0.00002 -0.02159 -0.02152 1.85736 A91 1.93126 -0.00030 0.00002 0.00910 0.00924 1.94050 A92 1.95463 -0.00024 0.00000 -0.00127 -0.00140 1.95323 A93 1.93179 0.00038 0.00000 0.00538 0.00553 1.93732 A94 1.89464 0.00044 0.00001 0.01351 0.01349 1.90813 A95 1.86338 -0.00062 0.00000 -0.00194 -0.00209 1.86129 A96 1.93715 0.00051 0.00000 0.00434 0.00416 1.94131 A97 1.95450 0.00011 0.00001 0.00204 0.00217 1.95667 A98 1.92843 -0.00005 0.00001 0.00410 0.00413 1.93255 A99 1.88510 -0.00024 -0.00002 -0.01946 -0.01942 1.86568 A100 1.89474 0.00025 0.00001 0.01005 0.01002 1.90476 A101 1.70349 0.00084 0.00002 0.02267 0.02155 1.72505 A102 1.99012 0.00018 0.00000 -0.00004 -0.00006 1.99006 A103 1.92745 -0.00120 -0.00001 -0.01330 -0.01332 1.91413 A104 1.90813 0.00091 0.00000 0.00534 0.00533 1.91345 A105 1.87399 0.00050 0.00001 0.00688 0.00688 1.88086 A106 1.87607 -0.00032 0.00001 0.00350 0.00349 1.87956 A107 1.88464 -0.00007 0.00000 -0.00212 -0.00212 1.88252 A108 1.97553 0.00046 -0.00001 0.00073 0.00072 1.97625 A109 1.93020 -0.00074 -0.00001 -0.00766 -0.00768 1.92252 A110 1.90436 0.00061 -0.00001 -0.00021 -0.00024 1.90412 A111 1.89063 0.00026 0.00002 0.01033 0.01035 1.90097 A112 1.88252 -0.00040 0.00001 0.00228 0.00229 1.88481 A113 1.87758 -0.00022 0.00000 -0.00557 -0.00560 1.87198 D1 -0.01422 0.00031 -0.00004 -0.02528 -0.02525 -0.03947 D2 -2.15273 0.00001 -0.00003 -0.02271 -0.02267 -2.17541 D3 2.04942 0.00016 -0.00003 -0.02171 -0.02169 2.02772 D4 -2.09164 0.00010 -0.00003 -0.01990 -0.01990 -2.11153 D5 2.05304 -0.00021 -0.00002 -0.01733 -0.01732 2.03571 D6 -0.02800 -0.00006 -0.00002 -0.01633 -0.01635 -0.04434 D7 2.11191 0.00010 -0.00004 -0.02719 -0.02725 2.08466 D8 -0.02660 -0.00021 -0.00003 -0.02462 -0.02468 -0.05128 D9 -2.10764 -0.00006 -0.00004 -0.02363 -0.02370 -2.13134 D10 -0.53163 -0.00015 0.00002 0.01961 0.01956 -0.51207 D11 1.62906 0.00091 0.00001 0.03841 0.03820 1.66726 D12 -2.58919 0.00015 0.00002 0.02548 0.02549 -2.56370 D13 1.56010 -0.00049 0.00001 0.01198 0.01199 1.57209 D14 -2.56239 0.00057 0.00001 0.03079 0.03063 -2.53177 D15 -0.49746 -0.00019 0.00001 0.01785 0.01792 -0.47954 D16 -2.66483 -0.00009 0.00002 0.02058 0.02063 -2.64419 D17 -0.50413 0.00097 0.00001 0.03938 0.03927 -0.46486 D18 1.56080 0.00021 0.00002 0.02645 0.02657 1.58737 D19 0.58003 0.00022 0.00005 0.02670 0.02670 0.60673 D20 -2.21281 0.00036 0.00005 0.03355 0.03375 -2.17906 D21 2.72128 -0.00010 0.00006 0.02822 0.02819 2.74947 D22 -0.07156 0.00004 0.00005 0.03506 0.03524 -0.03632 D23 -1.49470 0.00045 0.00005 0.02828 0.02825 -1.46645 D24 1.99565 0.00059 0.00004 0.03512 0.03530 2.03095 D25 0.84636 -0.00072 0.00002 -0.00568 -0.00552 0.84084 D26 -1.18917 -0.00077 0.00002 -0.00002 -0.00006 -1.18922 D27 2.99107 0.00016 0.00001 0.00358 0.00351 2.99458 D28 -1.29730 0.00036 -0.00001 -0.02322 -0.02273 -1.32004 D29 2.95036 0.00032 -0.00001 -0.01757 -0.01727 2.93309 D30 0.84741 0.00124 -0.00002 -0.01397 -0.01371 0.83371 D31 2.89970 -0.00008 0.00002 -0.00097 -0.00066 2.89904 D32 0.86418 -0.00013 0.00003 0.00469 0.00480 0.86898 D33 -1.23877 0.00079 0.00002 0.00828 0.00837 -1.23040 D34 -1.43435 0.00067 0.00002 0.06095 0.06147 -1.37289 D35 2.76771 0.00008 0.00003 0.05440 0.05484 2.82254 D36 0.77322 -0.00032 0.00001 0.04144 0.04152 0.81474 D37 0.60802 0.00082 0.00002 0.07756 0.07800 0.68602 D38 -1.47311 0.00023 0.00004 0.07102 0.07137 -1.40174 D39 2.81559 -0.00017 0.00002 0.05805 0.05805 2.87364 D40 2.73982 0.00089 0.00000 0.06032 0.06070 2.80052 D41 0.65869 0.00030 0.00001 0.05378 0.05407 0.71276 D42 -1.33579 -0.00010 -0.00001 0.04081 0.04075 -1.29504 D43 -0.89005 0.00067 -0.00004 -0.01012 -0.01008 -0.90013 D44 1.11227 0.00104 -0.00005 -0.01218 -0.01216 1.10011 D45 -2.99578 -0.00010 -0.00005 -0.02189 -0.02188 -3.01766 D46 1.91361 -0.00005 -0.00004 -0.02027 -0.02016 1.89345 D47 -2.36725 0.00032 -0.00005 -0.02233 -0.02223 -2.38949 D48 -0.19212 -0.00082 -0.00004 -0.03204 -0.03196 -0.22408 D49 3.02109 -0.00021 0.00006 0.02250 0.02250 3.04359 D50 0.04745 -0.00047 0.00002 -0.00526 -0.00508 0.04237 D51 0.28783 0.00003 0.00005 0.03306 0.03322 0.32105 D52 -2.68581 -0.00024 0.00002 0.00530 0.00564 -2.68017 D53 0.94606 -0.00066 0.00000 0.00671 0.00673 0.95278 D54 -1.16565 -0.00055 0.00000 0.00768 0.00769 -1.15796 D55 3.04631 -0.00030 0.00001 0.01502 0.01505 3.06136 D56 -0.89543 0.00040 0.00002 0.01489 0.01485 -0.88058 D57 -3.00714 0.00051 0.00001 0.01587 0.01582 -2.99132 D58 1.20482 0.00076 0.00002 0.02321 0.02317 1.22800 D59 3.12075 0.00001 0.00001 0.01485 0.01491 3.13566 D60 1.00904 0.00012 0.00001 0.01583 0.01588 1.02492 D61 -1.06218 0.00037 0.00002 0.02317 0.02323 -1.03895 D62 -1.01034 0.00047 0.00004 0.03987 0.03985 -0.97048 D63 -3.13542 0.00035 0.00002 0.03160 0.03158 -3.10383 D64 1.08586 0.00069 0.00004 0.04308 0.04306 1.12892 D65 0.91579 0.00005 0.00003 0.04401 0.04403 0.95982 D66 -1.20929 -0.00006 0.00002 0.03574 0.03576 -1.17353 D67 3.01199 0.00027 0.00003 0.04723 0.04724 3.05922 D68 3.13890 -0.00004 0.00004 0.03749 0.03759 -3.10669 D69 1.01382 -0.00016 0.00002 0.02923 0.02932 1.04314 D70 -1.04809 0.00018 0.00004 0.04071 0.04080 -1.00729 D71 -1.70309 -0.00042 -0.00004 -0.07144 -0.07125 -1.77434 D72 1.71811 -0.00176 0.00003 -0.13121 -0.13118 1.58693 D73 0.41962 -0.00015 -0.00004 -0.06600 -0.06586 0.35376 D74 -2.44236 -0.00150 0.00003 -0.12578 -0.12579 -2.56814 D75 2.38808 0.00025 -0.00002 -0.05304 -0.05252 2.33555 D76 -0.47390 -0.00109 0.00005 -0.11282 -0.11245 -0.58635 D77 -2.42822 0.00123 0.00002 0.01293 0.01423 -2.41398 D78 -0.22735 0.00062 0.00001 -0.00334 -0.00263 -0.22998 D79 1.79844 -0.00043 -0.00001 -0.02004 -0.01935 1.77909 D80 0.98630 0.00035 0.00008 -0.04390 -0.04311 0.94319 D81 -3.09601 -0.00026 0.00008 -0.06017 -0.05998 3.12719 D82 -1.07023 -0.00131 0.00005 -0.07687 -0.07670 -1.14693 D83 1.82601 -0.00083 0.00008 0.00049 0.00026 1.82627 D84 -0.35160 -0.00028 0.00007 0.00821 0.00826 -0.34333 D85 -2.38747 0.00043 0.00006 0.00588 0.00576 -2.38171 D86 -1.15247 -0.00110 0.00005 -0.02626 -0.02636 -1.17883 D87 2.95311 -0.00055 0.00004 -0.01855 -0.01835 2.93475 D88 0.91723 0.00016 0.00002 -0.02088 -0.02085 0.89637 D89 -0.82145 -0.00070 -0.00005 -0.04414 -0.04394 -0.86540 D90 -3.02906 0.00019 -0.00006 -0.01138 -0.01102 -3.04008 D91 1.21988 -0.00034 -0.00005 -0.02527 -0.02520 1.19468 D92 1.36235 -0.00090 -0.00004 -0.05423 -0.05433 1.30802 D93 -0.84526 -0.00001 -0.00005 -0.02148 -0.02141 -0.86667 D94 -2.87950 -0.00054 -0.00004 -0.03536 -0.03559 -2.91509 D95 -2.92706 -0.00058 -0.00005 -0.05236 -0.05234 -2.97939 D96 1.14852 0.00031 -0.00006 -0.01961 -0.01941 1.12911 D97 -0.88572 -0.00022 -0.00005 -0.03349 -0.03359 -0.91932 D98 0.99258 0.00011 -0.00001 0.08160 0.08155 1.07413 D99 -1.25447 0.00008 -0.00002 0.07725 0.07706 -1.17741 D100 2.91066 0.00066 -0.00003 0.08175 0.08172 2.99238 D101 -3.11896 0.00061 -0.00003 0.05150 0.05163 -3.06733 D102 0.91718 0.00057 -0.00003 0.04715 0.04714 0.96432 D103 -1.20088 0.00116 -0.00005 0.05165 0.05180 -1.14908 D104 -1.06166 0.00009 -0.00001 0.06491 0.06503 -0.99663 D105 2.97448 0.00005 -0.00002 0.06056 0.06053 3.03501 D106 0.85643 0.00064 -0.00003 0.06506 0.06519 0.92162 D107 1.33008 -0.00081 0.00003 -0.06895 -0.06940 1.26068 D108 -2.79516 -0.00083 0.00006 -0.06603 -0.06632 -2.86148 D109 -0.72804 -0.00153 0.00005 -0.07444 -0.07497 -0.80301 D110 -0.88766 -0.00009 0.00004 -0.03940 -0.03908 -0.92674 D111 1.27028 -0.00011 0.00007 -0.03648 -0.03601 1.23428 D112 -2.94578 -0.00082 0.00006 -0.04489 -0.04466 -2.99044 D113 -2.92560 -0.00007 0.00002 -0.05497 -0.05491 -2.98051 D114 -0.76765 -0.00009 0.00005 -0.05206 -0.05184 -0.81949 D115 1.29946 -0.00080 0.00004 -0.06046 -0.06049 1.23898 D116 -3.12705 -0.00022 0.00002 -0.01907 -0.01868 3.13745 D117 -1.01305 0.00009 0.00002 -0.01886 -0.01861 -1.03166 D118 1.02895 0.00019 0.00002 -0.01226 -0.01198 1.01697 D119 -0.93719 -0.00106 0.00000 -0.03364 -0.03381 -0.97100 D120 1.17682 -0.00075 0.00000 -0.03343 -0.03374 1.14308 D121 -3.06437 -0.00065 0.00001 -0.02684 -0.02710 -3.09147 D122 1.21755 0.00005 0.00005 -0.00650 -0.00615 1.21140 D123 -2.95163 0.00035 0.00005 -0.00629 -0.00608 -2.95771 D124 -0.90963 0.00045 0.00005 0.00031 0.00056 -0.90907 D125 -0.84752 -0.00051 -0.00005 -0.06252 -0.06278 -0.91030 D126 -2.91531 -0.00049 -0.00004 -0.05850 -0.05876 -2.97406 D127 1.22714 -0.00034 -0.00005 -0.06011 -0.06037 1.16677 D128 -2.87168 -0.00029 -0.00002 -0.05734 -0.05744 -2.92912 D129 1.34372 -0.00027 -0.00002 -0.05331 -0.05342 1.29030 D130 -0.79702 -0.00012 -0.00002 -0.05492 -0.05503 -0.85205 D131 1.26980 -0.00015 -0.00004 -0.05193 -0.05166 1.21814 D132 -0.79799 -0.00013 -0.00004 -0.04790 -0.04764 -0.84563 D133 -2.93873 0.00002 -0.00004 -0.04951 -0.04925 -2.98798 D134 0.89501 -0.00018 -0.00001 0.01527 0.01499 0.91000 D135 3.05279 -0.00021 0.00000 0.02217 0.02204 3.07483 D136 -1.21831 -0.00024 -0.00001 0.02074 0.02057 -1.19774 D137 -1.26083 -0.00014 -0.00005 0.00766 0.00725 -1.25359 D138 0.89695 -0.00018 -0.00004 0.01456 0.01430 0.91124 D139 2.90903 -0.00020 -0.00005 0.01312 0.01283 2.92186 D140 3.02863 0.00103 -0.00004 0.01912 0.01917 3.04780 D141 -1.09677 0.00100 -0.00003 0.02603 0.02623 -1.07055 D142 0.91531 0.00097 -0.00004 0.02459 0.02476 0.94007 D143 2.24770 0.00071 0.00003 0.07418 0.07418 2.32188 D144 -1.88077 0.00088 0.00005 0.07260 0.07237 -1.80840 D145 0.10916 0.00029 0.00005 0.07341 0.07314 0.18229 D146 -1.79465 0.00007 -0.00005 -0.07404 -0.07420 -1.86885 D147 2.37786 -0.00073 -0.00004 -0.07160 -0.07152 2.30634 D148 0.32244 -0.00018 -0.00005 -0.06963 -0.06964 0.25280 D149 -0.93172 0.00050 -0.00003 0.00039 0.00035 -0.93138 D150 1.22778 0.00009 -0.00003 -0.00934 -0.00934 1.21844 D151 -3.04002 0.00005 -0.00002 -0.00711 -0.00706 -3.04708 D152 -3.07596 0.00039 -0.00002 0.00381 0.00373 -3.07223 D153 -0.91645 -0.00002 -0.00002 -0.00592 -0.00595 -0.92241 D154 1.09893 -0.00006 -0.00002 -0.00369 -0.00368 1.09525 D155 1.18016 0.00016 -0.00004 -0.01323 -0.01337 1.16679 D156 -2.94352 -0.00024 -0.00004 -0.02296 -0.02306 -2.96658 D157 -0.92814 -0.00029 -0.00004 -0.02072 -0.02078 -0.94892 D158 0.94885 0.00031 0.00003 0.01166 0.01177 0.96062 D159 -1.18417 0.00008 0.00003 0.01204 0.01220 -1.17197 D160 3.08276 -0.00011 0.00002 0.00072 0.00080 3.08356 D161 -1.19917 0.00058 0.00004 0.02358 0.02365 -1.17552 D162 2.95101 0.00035 0.00004 0.02396 0.02407 2.97507 D163 0.93474 0.00016 0.00002 0.01264 0.01267 0.94742 D164 3.05461 0.00033 0.00002 0.01444 0.01444 3.06906 D165 0.92160 0.00010 0.00003 0.01482 0.01487 0.93647 D166 -1.09466 -0.00009 0.00001 0.00350 0.00347 -1.09119 D167 -0.61926 -0.00064 -0.00004 -0.05333 -0.05342 -0.67269 D168 -2.72578 -0.00017 -0.00003 -0.03665 -0.03684 -2.76262 D169 1.48959 -0.00021 -0.00004 -0.04515 -0.04531 1.44429 D170 0.90939 0.00007 0.00000 0.00186 0.00173 0.91112 D171 -1.19328 0.00021 0.00000 -0.00441 -0.00439 -1.19767 D172 2.96926 -0.00055 -0.00002 -0.02181 -0.02186 2.94740 D173 2.96723 -0.00059 -0.00003 -0.02885 -0.02903 2.93820 D174 0.86456 -0.00045 -0.00003 -0.03512 -0.03515 0.82941 D175 -1.25609 -0.00121 -0.00005 -0.05253 -0.05261 -1.30870 D176 -1.19913 0.00007 -0.00001 -0.00867 -0.00874 -1.20787 D177 2.98138 0.00022 -0.00002 -0.01494 -0.01486 2.96652 D178 0.86074 -0.00054 -0.00003 -0.03234 -0.03233 0.82841 D179 -0.76019 -0.00008 0.00002 0.03972 0.04019 -0.72000 D180 1.34806 0.00013 0.00002 0.04613 0.04632 1.39438 D181 -2.86505 0.00027 0.00003 0.04894 0.04909 -2.81596 Item Value Threshold Converged? Maximum Force 0.004459 0.000450 NO RMS Force 0.000764 0.000300 NO Maximum Displacement 0.320799 0.001800 NO RMS Displacement 0.081366 0.001200 NO Predicted change in Energy=-2.187322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.311748 0.498691 1.693172 2 6 0 2.544777 -0.863057 1.711301 3 6 0 3.641253 0.747302 0.191170 4 6 0 2.461762 -1.222338 0.239406 5 6 0 3.762514 -0.715660 -0.386421 6 6 0 2.590170 1.666836 -0.537141 7 6 0 1.213618 1.149456 -1.029830 8 8 0 1.080746 0.905536 -2.223013 9 6 0 1.345027 -1.494695 -0.447110 10 1 0 1.427568 -1.645490 -1.517729 11 6 0 -0.057126 -1.453102 0.077805 12 6 0 -0.879156 -0.191408 -0.398250 13 6 0 -0.100528 1.176412 -0.182893 14 6 0 -2.273197 -0.196365 0.342280 15 6 0 -2.089515 0.172014 1.833769 16 6 0 -1.302019 1.470446 2.052779 17 6 0 0.052044 1.462395 1.322981 18 6 0 -0.790708 2.417469 -0.830999 19 1 0 -1.056052 -0.290352 -1.471394 20 16 0 -3.508689 0.970655 -0.502579 21 6 0 -4.960550 -0.149818 -0.566260 22 6 0 -4.432398 -1.540320 -0.886390 23 16 0 -3.108700 -1.890423 0.327321 24 6 0 5.012074 -1.422248 0.193711 25 6 0 3.887401 -0.793033 -1.914359 26 1 0 4.234715 0.436814 2.273201 27 1 0 2.725618 1.315243 2.121296 28 1 0 1.568077 -0.806009 2.190605 29 1 0 3.105025 -1.625256 2.264518 30 1 0 4.596462 1.274036 0.087071 31 1 0 3.051359 2.049043 -1.450336 32 1 0 2.417158 2.521655 0.125054 33 1 0 -0.057628 -1.509910 1.169163 34 1 0 -0.612312 -2.324575 -0.270671 35 1 0 -3.074867 0.227124 2.301742 36 1 0 -1.555483 -0.653349 2.321552 37 1 0 -1.910574 2.321108 1.728312 38 1 0 -1.135846 1.603382 3.127455 39 1 0 0.689767 0.714497 1.787250 40 1 0 0.543684 2.430468 1.463279 41 1 0 -0.091186 3.261206 -0.824123 42 1 0 -1.673008 2.735621 -0.278850 43 1 0 -1.065017 2.212969 -1.863578 44 1 0 -5.611512 0.232156 -1.358553 45 1 0 -5.504223 -0.146022 0.381850 46 1 0 -4.044621 -1.591135 -1.907233 47 1 0 -5.197003 -2.311713 -0.754373 48 1 0 5.050369 -1.432547 1.283603 49 1 0 5.917855 -0.924699 -0.167684 50 1 0 5.039869 -2.461440 -0.150035 51 1 0 3.075259 -0.294342 -2.436628 52 1 0 3.927977 -1.839108 -2.237234 53 1 0 4.827660 -0.321249 -2.221626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4874379 0.1484310 0.1424847 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2525.3720939493 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2525.2909770753 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= 0.999959 -0.008963 -0.000912 0.000236 Ang= -1.03 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 1.55D-14 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 2974 2352. Iteration 1 A^-1*A deviation from unit magnitude is 1.55D-14 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 2.13D-15 for 2956 772. Error on total polarization charges = 0.01141 SCF Done: E(RB3LYP) = -1651.87983707 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000802595 -0.001727427 0.001675334 2 6 0.001416960 -0.000201478 0.000317849 3 6 -0.000209224 -0.002410786 0.000293248 4 6 -0.000657243 0.002580420 -0.000900132 5 6 0.001102323 -0.001338618 -0.000219495 6 6 -0.002056981 -0.000980682 -0.002629382 7 6 -0.005340100 0.001209221 -0.002314332 8 8 -0.001300631 0.000988624 0.001655708 9 6 0.000440331 -0.000663413 0.000837173 10 1 0.001097288 -0.000109194 0.002002665 11 6 0.001629375 0.000241288 -0.000695479 12 6 0.002809058 0.000059849 -0.002975739 13 6 -0.000455523 0.001258877 0.000526714 14 6 0.000895350 -0.000263507 0.000235961 15 6 0.000360768 -0.001045042 0.001261677 16 6 -0.000598692 -0.000791610 0.000069750 17 6 0.000506144 -0.000016326 0.000554469 18 6 -0.001528713 -0.000569414 -0.000901318 19 1 -0.000439172 -0.000199472 0.000416801 20 16 -0.001860107 0.000745736 -0.000089457 21 6 -0.001350662 0.001308061 0.000850411 22 6 0.001016466 0.000821800 -0.000419980 23 16 -0.001223827 0.000071709 0.002133420 24 6 0.000637923 0.000160124 0.000773826 25 6 0.000947219 0.000962504 -0.002015930 26 1 -0.000232800 0.000638074 -0.000434477 27 1 -0.000502878 -0.000096026 0.000283778 28 1 -0.000579788 0.001044439 -0.000715411 29 1 0.000139175 0.000133317 0.000618461 30 1 0.000042925 0.000668307 -0.000317361 31 1 -0.000059039 0.000650890 0.000504241 32 1 0.001242147 0.000233850 0.000173809 33 1 0.000379953 -0.000220013 0.000881546 34 1 -0.001162553 -0.000637253 0.000435156 35 1 0.000635105 0.000577287 -0.000963622 36 1 0.000590391 -0.000193905 -0.000834728 37 1 -0.000183331 0.000186885 -0.000365386 38 1 0.000174006 0.000301004 0.000146301 39 1 0.001054789 -0.000842731 -0.000204252 40 1 0.000198804 0.000626284 -0.000408738 41 1 0.000128796 0.000110016 -0.000007397 42 1 0.000699754 -0.000446109 0.000555353 43 1 0.000343825 -0.001073575 0.001037891 44 1 0.000137813 -0.000141604 -0.000166690 45 1 0.000516240 0.000429949 0.000018292 46 1 -0.000242435 0.000079738 -0.000295692 47 1 0.000097098 0.000016057 -0.000330279 48 1 -0.000261390 0.000395892 0.000020255 49 1 -0.000321118 0.000641521 -0.000162058 50 1 -0.000054781 0.000116511 -0.000148765 51 1 0.001355325 -0.001855010 -0.000030314 52 1 0.000533518 -0.000952335 0.000028358 53 1 0.000294714 -0.000482702 0.000237968 ------------------------------------------------------------------- Cartesian Forces: Max 0.005340100 RMS 0.001020931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004616108 RMS 0.001074203 Search for a local minimum. Step number 5 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 5 DE= -9.80D-05 DEPred=-2.19D-03 R= 4.48D-02 Trust test= 4.48D-02 RLast= 5.68D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00270 0.00296 0.00326 Eigenvalues --- 0.00378 0.00455 0.00489 0.00588 0.00832 Eigenvalues --- 0.00950 0.01192 0.01410 0.01520 0.01729 Eigenvalues --- 0.01825 0.02251 0.02416 0.02759 0.03261 Eigenvalues --- 0.03402 0.03769 0.03949 0.03989 0.04023 Eigenvalues --- 0.04103 0.04200 0.04354 0.04538 0.04668 Eigenvalues --- 0.04761 0.04816 0.04892 0.05039 0.05056 Eigenvalues --- 0.05156 0.05189 0.05246 0.05289 0.05378 Eigenvalues --- 0.05468 0.05589 0.05651 0.05669 0.05772 Eigenvalues --- 0.05831 0.05857 0.06001 0.06030 0.06360 Eigenvalues --- 0.06487 0.06576 0.07052 0.07357 0.07522 Eigenvalues --- 0.07781 0.08073 0.08110 0.08275 0.08294 Eigenvalues --- 0.08339 0.08611 0.09208 0.09495 0.09624 Eigenvalues --- 0.09946 0.10093 0.10524 0.10783 0.10843 Eigenvalues --- 0.10883 0.10969 0.11453 0.11840 0.12232 Eigenvalues --- 0.12421 0.13906 0.14576 0.15373 0.15653 Eigenvalues --- 0.15922 0.15954 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16120 0.16895 Eigenvalues --- 0.18138 0.19186 0.20246 0.20285 0.20518 Eigenvalues --- 0.20665 0.21551 0.21893 0.23827 0.23947 Eigenvalues --- 0.24117 0.24256 0.24957 0.25447 0.25665 Eigenvalues --- 0.26233 0.26577 0.26650 0.27037 0.27054 Eigenvalues --- 0.27380 0.27499 0.28084 0.28500 0.28654 Eigenvalues --- 0.28772 0.28988 0.30014 0.30131 0.30217 Eigenvalues --- 0.31842 0.33506 0.33599 0.33777 0.33807 Eigenvalues --- 0.33831 0.33851 0.33982 0.33998 0.34038 Eigenvalues --- 0.34039 0.34051 0.34063 0.34067 0.34070 Eigenvalues --- 0.34092 0.34139 0.34146 0.34211 0.34288 Eigenvalues --- 0.34297 0.34339 0.34353 0.34400 0.34422 Eigenvalues --- 0.34548 0.34839 0.34857 0.35021 0.35754 Eigenvalues --- 0.36338 0.54018 0.85260 RFO step: Lambda=-1.53707632D-03 EMin= 2.27692098D-03 Quartic linear search produced a step of -0.48749. Iteration 1 RMS(Cart)= 0.06306052 RMS(Int)= 0.00101585 Iteration 2 RMS(Cart)= 0.00205166 RMS(Int)= 0.00008715 Iteration 3 RMS(Cart)= 0.00000144 RMS(Int)= 0.00008715 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008715 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.95362 -0.00101 -0.00087 -0.00952 -0.01052 2.94309 R2 2.94360 -0.00154 0.00006 -0.00585 -0.00581 2.93779 R3 2.06329 0.00076 0.00190 -0.00062 0.00128 2.06457 R4 2.06456 -0.00056 -0.00013 -0.00009 -0.00023 2.06434 R5 2.86744 0.00011 -0.00195 0.00102 -0.00098 2.86646 R6 2.05879 -0.00034 0.00048 -0.00012 0.00036 2.05915 R7 2.07085 -0.00029 0.00066 -0.00162 -0.00096 2.06988 R8 2.98108 -0.00370 -0.01127 0.00725 -0.00410 2.97699 R9 2.97640 -0.00457 -0.00856 -0.00285 -0.01138 2.96501 R10 2.07070 0.00048 0.00089 -0.00001 0.00088 2.07158 R11 2.89093 -0.00282 -0.00184 0.00080 -0.00099 2.88994 R12 2.53010 0.00123 0.00034 0.00132 0.00151 2.53162 R13 2.92586 0.00085 0.00121 0.00087 0.00209 2.92794 R14 2.90070 -0.00116 -0.00330 0.00285 -0.00046 2.90024 R15 2.93079 -0.00256 -0.00540 0.00045 -0.00481 2.92599 R16 2.06379 0.00061 0.00286 -0.00171 0.00115 2.06493 R17 2.06936 0.00090 -0.00080 0.00248 0.00168 2.07104 R18 2.31508 0.00110 -0.00077 0.00481 0.00404 2.31912 R19 2.95488 -0.00022 -0.00862 0.01018 0.00157 2.95644 R20 2.04909 0.00182 0.00148 0.00177 0.00325 2.05234 R21 2.83037 0.00027 0.00371 -0.00547 -0.00179 2.82857 R22 2.98447 -0.00189 -0.01097 0.01195 0.00101 2.98548 R23 2.06516 -0.00094 0.00012 -0.00152 -0.00140 2.06376 R24 2.06070 0.00121 0.00205 -0.00047 0.00158 2.06228 R25 3.00197 -0.00304 -0.00370 -0.00224 -0.00568 2.99629 R26 2.98299 -0.00260 -0.00370 0.00099 -0.00260 2.98039 R27 2.06380 0.00045 0.00064 0.00132 0.00196 2.06576 R28 2.91086 0.00011 -0.00167 0.00287 0.00120 2.91207 R29 2.94980 0.00038 -0.00062 0.00238 0.00176 2.95156 R30 2.92388 0.00020 -0.00254 0.00285 0.00030 2.92418 R31 3.58658 -0.00254 -0.00700 -0.00498 -0.01202 3.57456 R32 3.56959 -0.00031 -0.00563 0.00675 0.00109 3.57069 R33 2.89938 -0.00045 -0.00100 -0.00186 -0.00297 2.89641 R34 2.06400 0.00051 0.00042 0.00131 0.00173 2.06574 R35 2.07384 -0.00034 0.00147 -0.00225 -0.00078 2.07306 R36 2.90684 0.00008 -0.00306 0.00148 -0.00170 2.90514 R37 2.06944 -0.00028 0.00072 -0.00152 -0.00080 2.06864 R38 2.07028 0.00002 0.00019 0.00006 0.00024 2.07052 R39 2.05415 -0.00123 0.00365 -0.00394 -0.00028 2.05386 R40 2.06885 0.00057 0.00067 0.00036 0.00103 2.06987 R41 2.07119 0.00015 0.00039 -0.00017 0.00023 2.07141 R42 2.05672 0.00016 0.00137 -0.00040 0.00097 2.05769 R43 2.05562 0.00147 0.00172 0.00148 0.00320 2.05882 R44 3.46775 -0.00141 -0.00541 -0.00122 -0.00662 3.46113 R45 2.87519 -0.00078 -0.00028 -0.00255 -0.00279 2.87240 R46 2.06784 0.00009 0.00089 -0.00115 -0.00026 2.06757 R47 2.06535 -0.00003 0.00054 -0.00039 0.00015 2.06549 R48 3.45765 -0.00110 -0.00527 0.00272 -0.00253 3.45512 R49 2.06584 -0.00027 0.00051 -0.00083 -0.00032 2.06552 R50 2.06759 0.00007 0.00027 -0.00031 -0.00004 2.06754 R51 2.06096 0.00015 0.00188 -0.00224 -0.00036 2.06060 R52 2.06888 0.00035 0.00082 -0.00033 0.00048 2.06937 R53 2.06910 -0.00004 -0.00071 0.00126 0.00055 2.06965 R54 2.05366 0.00218 0.00225 -0.00050 0.00175 2.05541 R55 2.07024 -0.00010 0.00057 -0.00074 -0.00017 2.07006 R56 2.07102 -0.00022 -0.00048 0.00050 0.00002 2.07104 A1 1.82765 0.00002 -0.00077 0.00442 0.00365 1.83130 A2 1.93828 0.00038 0.00293 -0.00532 -0.00243 1.93586 A3 1.96423 -0.00051 0.00035 -0.00340 -0.00301 1.96122 A4 1.92035 -0.00038 0.00131 0.00032 0.00164 1.92199 A5 1.95202 0.00052 0.00105 -0.00155 -0.00051 1.95152 A6 1.86262 -0.00001 -0.00459 0.00525 0.00065 1.86327 A7 1.79454 -0.00046 0.00018 -0.00031 -0.00016 1.79439 A8 1.98166 -0.00003 -0.00139 -0.00193 -0.00332 1.97834 A9 1.94010 -0.00005 0.00142 -0.00530 -0.00390 1.93620 A10 1.97155 0.00058 0.00156 0.00813 0.00971 1.98126 A11 1.93155 0.00015 -0.00213 -0.00134 -0.00348 1.92807 A12 1.84695 -0.00018 0.00033 0.00052 0.00083 1.84778 A13 1.79394 0.00020 -0.00127 0.01371 0.01241 1.80635 A14 1.98001 0.00386 -0.00375 0.00170 -0.00189 1.97812 A15 1.93128 -0.00078 -0.00313 0.00188 -0.00137 1.92991 A16 2.00800 -0.00395 -0.00498 -0.01164 -0.01660 1.99140 A17 1.92197 0.00122 0.00431 -0.00053 0.00383 1.92580 A18 1.83088 -0.00052 0.00850 -0.00481 0.00364 1.83453 A19 1.84615 -0.00044 0.00149 0.00966 0.01117 1.85732 A20 2.20332 0.00295 0.00308 -0.00420 -0.00133 2.20199 A21 2.17342 -0.00244 -0.00311 -0.01135 -0.01435 2.15908 A22 1.66294 0.00112 0.00315 -0.00195 0.00096 1.66390 A23 1.92631 -0.00069 -0.00085 0.00821 0.00742 1.93373 A24 2.00144 -0.00130 -0.00528 -0.00513 -0.01042 1.99102 A25 1.96252 -0.00037 0.00132 0.00771 0.00905 1.97157 A26 2.04844 -0.00132 -0.00353 -0.00749 -0.01099 2.03745 A27 1.85908 0.00223 0.00465 -0.00033 0.00432 1.86340 A28 2.14653 -0.00002 -0.00876 -0.00347 -0.01188 2.13465 A29 1.88511 -0.00242 0.00152 -0.01202 -0.01060 1.87450 A30 1.85620 0.00235 0.00622 0.01087 0.01690 1.87310 A31 1.79870 0.00032 0.00129 -0.00204 -0.00115 1.79754 A32 1.88839 -0.00016 0.00744 0.00054 0.00794 1.89633 A33 1.87462 -0.00027 -0.00892 0.00704 -0.00178 1.87284 A34 2.06246 -0.00276 0.00377 -0.00571 -0.00202 2.06043 A35 2.17503 0.00171 -0.00895 0.00584 -0.00285 2.17218 A36 2.02619 0.00082 -0.00084 0.01182 0.01099 2.03718 A37 2.06130 -0.00099 0.00014 -0.00075 -0.00051 2.06079 A38 2.20867 0.00205 -0.00068 0.00141 0.00059 2.20926 A39 2.00552 -0.00103 -0.00108 -0.00108 -0.00209 2.00343 A40 1.98648 -0.00272 -0.00281 -0.00433 -0.00709 1.97939 A41 1.92728 0.00089 0.00420 -0.00027 0.00393 1.93121 A42 1.92030 0.00034 -0.00224 -0.00765 -0.00991 1.91039 A43 1.92017 0.00189 0.00204 0.00140 0.00347 1.92365 A44 1.85159 -0.00006 0.00056 0.00618 0.00663 1.85822 A45 1.85184 -0.00023 -0.00193 0.00552 0.00357 1.85541 A46 1.97348 0.00055 0.00535 -0.00299 0.00262 1.97610 A47 1.89204 0.00112 0.00350 0.01824 0.02169 1.91373 A48 1.88402 -0.00155 -0.00526 -0.00520 -0.01049 1.87352 A49 1.95192 -0.00022 0.00725 -0.01268 -0.00528 1.94664 A50 1.86566 -0.00007 -0.00714 0.00237 -0.00501 1.86065 A51 1.89404 0.00008 -0.00502 0.00009 -0.00498 1.88907 A52 1.90039 -0.00032 0.00619 -0.00427 0.00189 1.90228 A53 2.03697 0.00019 -0.00974 0.00562 -0.00423 2.03274 A54 1.73191 0.00036 0.00518 0.00471 0.00989 1.74180 A55 1.91871 0.00107 0.00775 -0.00686 0.00106 1.91977 A56 1.99497 -0.00165 -0.01890 0.00546 -0.01361 1.98137 A57 1.87767 0.00013 0.00757 -0.00289 0.00459 1.88226 A58 1.92477 0.00143 0.00358 0.00421 0.00791 1.93268 A59 1.94349 -0.00105 -0.00458 -0.01123 -0.01587 1.92762 A60 1.97112 -0.00131 -0.00175 0.00842 0.00645 1.97757 A61 1.93905 -0.00063 -0.00064 -0.00896 -0.00964 1.92940 A62 1.84800 0.00047 -0.00317 0.01111 0.00784 1.85584 A63 1.83381 0.00111 0.00669 -0.00300 0.00373 1.83755 A64 1.98233 -0.00123 0.00216 -0.00588 -0.00366 1.97867 A65 1.89434 0.00130 0.00344 0.00382 0.00720 1.90154 A66 1.88301 0.00061 0.00517 0.00052 0.00568 1.88869 A67 1.93819 -0.00042 -0.00582 -0.00193 -0.00779 1.93040 A68 1.89997 0.00023 -0.00184 0.00226 0.00049 1.90046 A69 1.86138 -0.00041 -0.00324 0.00172 -0.00150 1.85988 A70 1.96022 0.00025 0.00100 -0.00021 0.00089 1.96111 A71 1.90695 -0.00015 0.00315 -0.00462 -0.00150 1.90545 A72 1.89712 0.00024 0.00041 0.00238 0.00278 1.89991 A73 1.93122 -0.00010 0.00135 -0.00341 -0.00205 1.92916 A74 1.90977 -0.00017 -0.00361 0.00464 0.00099 1.91075 A75 1.85530 -0.00008 -0.00256 0.00142 -0.00113 1.85417 A76 1.95800 -0.00064 0.00280 -0.00016 0.00281 1.96081 A77 1.92614 0.00030 -0.00064 -0.00039 -0.00110 1.92504 A78 1.91127 0.00061 0.00308 0.00055 0.00361 1.91488 A79 1.89378 -0.00001 -0.00117 -0.00209 -0.00326 1.89052 A80 1.90697 -0.00012 -0.00062 -0.00089 -0.00159 1.90538 A81 1.86524 -0.00012 -0.00386 0.00311 -0.00072 1.86451 A82 1.90419 -0.00018 0.00322 -0.00034 0.00288 1.90707 A83 1.96082 0.00124 0.00252 0.00163 0.00416 1.96498 A84 1.93494 0.00027 0.00255 -0.00305 -0.00049 1.93445 A85 1.86417 -0.00040 -0.00139 0.00025 -0.00114 1.86303 A86 1.88770 -0.00011 -0.00387 0.00341 -0.00045 1.88725 A87 1.90932 -0.00087 -0.00345 -0.00166 -0.00510 1.90422 A88 1.72646 -0.00062 -0.00124 -0.00518 -0.00655 1.71990 A89 1.86574 0.00032 0.00315 -0.00213 0.00116 1.86690 A90 1.85736 -0.00013 0.01049 -0.00984 0.00066 1.85801 A91 1.94050 -0.00050 -0.00451 -0.00073 -0.00529 1.93521 A92 1.95323 -0.00012 0.00068 -0.00184 -0.00103 1.95221 A93 1.93732 0.00057 -0.00270 0.00761 0.00482 1.94214 A94 1.90813 -0.00017 -0.00658 0.00596 -0.00061 1.90751 A95 1.86129 0.00035 0.00102 0.00290 0.00380 1.86510 A96 1.94131 -0.00020 -0.00203 0.00415 0.00223 1.94354 A97 1.95667 0.00014 -0.00106 -0.00155 -0.00261 1.95406 A98 1.93255 -0.00008 -0.00201 -0.00061 -0.00260 1.92996 A99 1.86568 -0.00032 0.00947 -0.01076 -0.00124 1.86444 A100 1.90476 0.00011 -0.00489 0.00513 0.00024 1.90500 A101 1.72505 -0.00095 -0.01051 0.01461 0.00386 1.72890 A102 1.99006 0.00039 0.00003 0.00260 0.00263 1.99269 A103 1.91413 0.00075 0.00649 -0.00552 0.00098 1.91510 A104 1.91345 0.00004 -0.00260 0.00519 0.00259 1.91605 A105 1.88086 -0.00066 -0.00335 0.00026 -0.00308 1.87778 A106 1.87956 -0.00030 -0.00170 -0.00053 -0.00223 1.87733 A107 1.88252 -0.00028 0.00104 -0.00227 -0.00124 1.88128 A108 1.97625 -0.00108 -0.00035 -0.00148 -0.00184 1.97441 A109 1.92252 0.00047 0.00374 -0.00355 0.00019 1.92271 A110 1.90412 0.00095 0.00012 0.00684 0.00696 1.91108 A111 1.90097 -0.00033 -0.00505 -0.00099 -0.00605 1.89492 A112 1.88481 0.00005 -0.00112 -0.00021 -0.00133 1.88348 A113 1.87198 -0.00001 0.00273 -0.00049 0.00224 1.87422 D1 -0.03947 -0.00046 0.01231 -0.01852 -0.00620 -0.04567 D2 -2.17541 -0.00084 0.01105 -0.02718 -0.01613 -2.19153 D3 2.02772 -0.00056 0.01058 -0.02274 -0.01217 2.01555 D4 -2.11153 -0.00021 0.00970 -0.01875 -0.00904 -2.12057 D5 2.03571 -0.00060 0.00845 -0.02742 -0.01896 2.01675 D6 -0.04434 -0.00031 0.00797 -0.02298 -0.01500 -0.05935 D7 2.08466 -0.00011 0.01328 -0.01945 -0.00616 2.07851 D8 -0.05128 -0.00050 0.01203 -0.02812 -0.01608 -0.06736 D9 -2.13134 -0.00021 0.01155 -0.02368 -0.01212 -2.14346 D10 -0.51207 0.00073 -0.00953 0.02724 0.01778 -0.49429 D11 1.66726 -0.00177 -0.01862 0.02327 0.00469 1.67195 D12 -2.56370 -0.00044 -0.01243 0.01955 0.00715 -2.55655 D13 1.57209 0.00099 -0.00584 0.02363 0.01783 1.58992 D14 -2.53177 -0.00151 -0.01493 0.01966 0.00474 -2.52702 D15 -0.47954 -0.00018 -0.00874 0.01594 0.00719 -0.47234 D16 -2.64419 0.00105 -0.01006 0.02941 0.01940 -2.62479 D17 -0.46486 -0.00145 -0.01914 0.02544 0.00631 -0.45855 D18 1.58737 -0.00012 -0.01295 0.02173 0.00876 1.59613 D19 0.60673 -0.00024 -0.01302 0.00495 -0.00812 0.59861 D20 -2.17906 0.00026 -0.01645 0.02356 0.00713 -2.17193 D21 2.74947 -0.00026 -0.01374 0.00683 -0.00695 2.74252 D22 -0.03632 0.00024 -0.01718 0.02544 0.00830 -0.02802 D23 -1.46645 0.00000 -0.01377 0.01193 -0.00188 -1.46833 D24 2.03095 0.00050 -0.01721 0.03054 0.01337 2.04432 D25 0.84084 -0.00009 0.00269 -0.02850 -0.02584 0.81500 D26 -1.18922 -0.00001 0.00003 -0.03847 -0.03848 -1.22770 D27 2.99458 -0.00150 -0.00171 -0.04061 -0.04233 2.95225 D28 -1.32004 -0.00275 0.01108 -0.03359 -0.02251 -1.34255 D29 2.93309 -0.00267 0.00842 -0.04356 -0.03515 2.89794 D30 0.83371 -0.00416 0.00668 -0.04571 -0.03900 0.79470 D31 2.89904 -0.00034 0.00032 -0.01924 -0.01893 2.88011 D32 0.86898 -0.00025 -0.00234 -0.02921 -0.03157 0.83741 D33 -1.23040 -0.00174 -0.00408 -0.03135 -0.03542 -1.26582 D34 -1.37289 -0.00121 -0.02996 -0.00397 -0.03405 -1.40693 D35 2.82254 0.00061 -0.02673 0.01267 -0.01423 2.80831 D36 0.81474 0.00091 -0.02024 0.00488 -0.01539 0.79934 D37 0.68602 -0.00093 -0.03803 0.00692 -0.03125 0.65478 D38 -1.40174 0.00089 -0.03479 0.02357 -0.01142 -1.41316 D39 2.87364 0.00119 -0.02830 0.01577 -0.01259 2.86105 D40 2.80052 -0.00211 -0.02959 -0.00405 -0.03370 2.76682 D41 0.71276 -0.00030 -0.02636 0.01259 -0.01388 0.69888 D42 -1.29504 0.00000 -0.01987 0.00480 -0.01505 -1.31009 D43 -0.90013 0.00011 0.00491 0.01755 0.02246 -0.87768 D44 1.10011 -0.00021 0.00593 0.02802 0.03396 1.13408 D45 -3.01766 0.00149 0.01067 0.02818 0.03884 -2.97882 D46 1.89345 0.00102 0.00983 0.00110 0.01088 1.90433 D47 -2.38949 0.00070 0.01084 0.01157 0.02238 -2.36710 D48 -0.22408 0.00240 0.01558 0.01172 0.02726 -0.19682 D49 3.04359 0.00079 -0.01097 0.00512 -0.00573 3.03786 D50 0.04237 0.00061 0.00248 0.00907 0.01166 0.05403 D51 0.32105 0.00069 -0.01619 0.02274 0.00657 0.32762 D52 -2.68017 0.00051 -0.00275 0.02669 0.02396 -2.65621 D53 0.95278 0.00046 -0.00328 0.01115 0.00782 0.96061 D54 -1.15796 0.00051 -0.00375 0.01308 0.00928 -1.14867 D55 3.06136 0.00037 -0.00734 0.01604 0.00865 3.07001 D56 -0.88058 -0.00033 -0.00724 0.00532 -0.00186 -0.88244 D57 -2.99132 -0.00029 -0.00771 0.00725 -0.00040 -2.99172 D58 1.22800 -0.00042 -0.01130 0.01021 -0.00104 1.22696 D59 3.13566 -0.00009 -0.00727 0.00972 0.00245 3.13811 D60 1.02492 -0.00005 -0.00774 0.01165 0.00391 1.02883 D61 -1.03895 -0.00018 -0.01133 0.01460 0.00328 -1.03567 D62 -0.97048 -0.00016 -0.01943 0.03402 0.01463 -0.95585 D63 -3.10383 0.00068 -0.01540 0.03897 0.02361 -3.08022 D64 1.12892 -0.00014 -0.02099 0.03757 0.01661 1.14553 D65 0.95982 -0.00052 -0.02146 0.02259 0.00111 0.96093 D66 -1.17353 0.00032 -0.01743 0.02755 0.01009 -1.16344 D67 3.05922 -0.00051 -0.02303 0.02614 0.00309 3.06231 D68 -3.10669 -0.00008 -0.01833 0.02709 0.00875 -3.09794 D69 1.04314 0.00076 -0.01429 0.03204 0.01774 1.06088 D70 -1.00729 -0.00007 -0.01989 0.03064 0.01074 -0.99656 D71 -1.77434 0.00344 0.03473 0.08039 0.11495 -1.65939 D72 1.58693 0.00462 0.06395 0.01266 0.07654 1.66347 D73 0.35376 0.00040 0.03211 0.05970 0.09168 0.44544 D74 -2.56814 0.00158 0.06132 -0.00803 0.05327 -2.51488 D75 2.33555 0.00017 0.02560 0.06689 0.09230 2.42785 D76 -0.58635 0.00135 0.05482 -0.00084 0.05389 -0.53247 D77 -2.41398 -0.00197 -0.00694 0.00872 0.00147 -2.41252 D78 -0.22998 -0.00063 0.00128 0.00008 0.00125 -0.22873 D79 1.77909 -0.00017 0.00943 0.00194 0.01122 1.79031 D80 0.94319 -0.00040 0.02102 -0.05576 -0.03503 0.90815 D81 3.12719 0.00094 0.02924 -0.06440 -0.03525 3.09194 D82 -1.14693 0.00140 0.03739 -0.06255 -0.02528 -1.17221 D83 1.82627 0.00241 -0.00013 0.03130 0.03127 1.85753 D84 -0.34333 0.00124 -0.00403 0.03291 0.02891 -0.31442 D85 -2.38171 0.00078 -0.00281 0.03093 0.02818 -2.35354 D86 -1.17883 0.00225 0.01285 0.03512 0.04806 -1.13077 D87 2.93475 0.00108 0.00895 0.03674 0.04570 2.98046 D88 0.89637 0.00062 0.01017 0.03475 0.04497 0.94134 D89 -0.86540 0.00002 0.02142 -0.03660 -0.01510 -0.88050 D90 -3.04008 -0.00091 0.00537 -0.03177 -0.02663 -3.06672 D91 1.19468 -0.00076 0.01228 -0.03885 -0.02657 1.16811 D92 1.30802 0.00066 0.02649 -0.03909 -0.01247 1.29555 D93 -0.86667 -0.00027 0.01044 -0.03426 -0.02400 -0.89067 D94 -2.91509 -0.00012 0.01735 -0.04134 -0.02394 -2.93903 D95 -2.97939 0.00127 0.02551 -0.02869 -0.00302 -2.98242 D96 1.12911 0.00035 0.00946 -0.02386 -0.01456 1.11455 D97 -0.91932 0.00049 0.01638 -0.03094 -0.01450 -0.93381 D98 1.07413 -0.00148 -0.03976 0.00830 -0.03149 1.04264 D99 -1.17741 -0.00228 -0.03756 0.00925 -0.02821 -1.20562 D100 2.99238 -0.00210 -0.03984 0.01432 -0.02553 2.96685 D101 -3.06733 0.00023 -0.02517 0.02047 -0.00482 -3.07215 D102 0.96432 -0.00056 -0.02298 0.02142 -0.00154 0.96278 D103 -1.14908 -0.00038 -0.02525 0.02649 0.00114 -1.14793 D104 -0.99663 0.00015 -0.03170 0.01489 -0.01686 -1.01349 D105 3.03501 -0.00064 -0.02951 0.01584 -0.01357 3.02144 D106 0.92162 -0.00046 -0.03178 0.02091 -0.01089 0.91073 D107 1.26068 0.00151 0.03383 -0.01977 0.01419 1.27488 D108 -2.86148 0.00098 0.03233 -0.03621 -0.00366 -2.86514 D109 -0.80301 0.00080 0.03655 -0.04212 -0.00554 -0.80855 D110 -0.92674 0.00016 0.01905 -0.02044 -0.00146 -0.92820 D111 1.23428 -0.00038 0.01755 -0.03687 -0.01931 1.21497 D112 -2.99044 -0.00056 0.02177 -0.04279 -0.02119 -3.01163 D113 -2.98051 0.00033 0.02677 -0.01594 0.01081 -2.96970 D114 -0.81949 -0.00020 0.02527 -0.03237 -0.00705 -0.82654 D115 1.23898 -0.00038 0.02949 -0.03829 -0.00893 1.23005 D116 3.13745 -0.00019 0.00911 -0.00970 -0.00068 3.13677 D117 -1.03166 -0.00042 0.00907 -0.01275 -0.00371 -1.03537 D118 1.01697 -0.00003 0.00584 -0.00885 -0.00307 1.01390 D119 -0.97100 0.00045 0.01648 -0.01703 -0.00052 -0.97152 D120 1.14308 0.00022 0.01645 -0.02008 -0.00355 1.13953 D121 -3.09147 0.00061 0.01321 -0.01618 -0.00291 -3.09438 D122 1.21140 -0.00082 0.00300 -0.01658 -0.01369 1.19771 D123 -2.95771 -0.00105 0.00296 -0.01962 -0.01672 -2.97443 D124 -0.90907 -0.00066 -0.00027 -0.01573 -0.01608 -0.92515 D125 -0.91030 -0.00037 0.03060 -0.05049 -0.01987 -0.93017 D126 -2.97406 -0.00051 0.02864 -0.05158 -0.02292 -2.99698 D127 1.16677 -0.00046 0.02943 -0.04836 -0.01891 1.14786 D128 -2.92912 0.00044 0.02800 -0.05040 -0.02229 -2.95141 D129 1.29030 0.00030 0.02604 -0.05148 -0.02534 1.26496 D130 -0.85205 0.00035 0.02682 -0.04826 -0.02134 -0.87339 D131 1.21814 0.00007 0.02519 -0.04309 -0.01803 1.20011 D132 -0.84563 -0.00008 0.02322 -0.04418 -0.02108 -0.86671 D133 -2.98798 -0.00003 0.02401 -0.04096 -0.01707 -3.00505 D134 0.91000 -0.00010 -0.00731 0.00599 -0.00123 0.90877 D135 3.07483 -0.00054 -0.01074 0.00226 -0.00848 3.06635 D136 -1.19774 -0.00003 -0.01003 0.00651 -0.00349 -1.20122 D137 -1.25359 0.00067 -0.00353 0.02371 0.02022 -1.23336 D138 0.91124 0.00024 -0.00697 0.01998 0.01298 0.92422 D139 2.92186 0.00074 -0.00625 0.02423 0.01797 2.93983 D140 3.04780 -0.00058 -0.00935 0.02547 0.01624 3.06404 D141 -1.07055 -0.00101 -0.01278 0.02174 0.00900 -1.06155 D142 0.94007 -0.00051 -0.01207 0.02600 0.01399 0.95406 D143 2.32188 -0.00075 -0.03616 0.08967 0.05336 2.37524 D144 -1.80840 -0.00012 -0.03528 0.08057 0.04554 -1.76286 D145 0.18229 0.00073 -0.03565 0.08774 0.05219 0.23449 D146 -1.86885 0.00041 0.03617 -0.07803 -0.04181 -1.91066 D147 2.30634 -0.00089 0.03486 -0.09549 -0.06078 2.24555 D148 0.25280 -0.00089 0.03395 -0.08897 -0.05514 0.19765 D149 -0.93138 0.00033 -0.00017 0.00756 0.00737 -0.92401 D150 1.21844 0.00027 0.00455 -0.00026 0.00427 1.22271 D151 -3.04708 0.00022 0.00344 0.00023 0.00364 -3.04345 D152 -3.07223 -0.00014 -0.00182 0.00834 0.00651 -3.06572 D153 -0.92241 -0.00020 0.00290 0.00052 0.00341 -0.91900 D154 1.09525 -0.00025 0.00179 0.00101 0.00278 1.09803 D155 1.16679 0.00047 0.00652 0.00599 0.01254 1.17933 D156 -2.96658 0.00040 0.01124 -0.00183 0.00944 -2.95714 D157 -0.94892 0.00036 0.01013 -0.00134 0.00881 -0.94011 D158 0.96062 -0.00029 -0.00574 0.00256 -0.00321 0.95741 D159 -1.17197 -0.00025 -0.00595 0.00460 -0.00139 -1.17336 D160 3.08356 -0.00003 -0.00039 0.00254 0.00213 3.08568 D161 -1.17552 -0.00021 -0.01153 0.01114 -0.00041 -1.17593 D162 2.97507 -0.00016 -0.01173 0.01317 0.00141 2.97648 D163 0.94742 0.00006 -0.00618 0.01111 0.00493 0.95235 D164 3.06906 0.00005 -0.00704 0.00862 0.00157 3.07063 D165 0.93647 0.00009 -0.00725 0.01065 0.00339 0.93986 D166 -1.09119 0.00031 -0.00169 0.00860 0.00691 -1.08428 D167 -0.67269 -0.00032 0.02604 -0.05772 -0.03154 -0.70423 D168 -2.76262 -0.00028 0.01796 -0.04938 -0.03128 -2.79390 D169 1.44429 0.00029 0.02209 -0.05020 -0.02804 1.41625 D170 0.91112 0.00015 -0.00084 -0.00369 -0.00454 0.90658 D171 -1.19767 0.00013 0.00214 -0.00719 -0.00508 -1.20276 D172 2.94740 0.00004 0.01065 -0.01575 -0.00515 2.94226 D173 2.93820 0.00012 0.01415 -0.01780 -0.00361 2.93459 D174 0.82941 0.00010 0.01713 -0.02130 -0.00415 0.82526 D175 -1.30870 0.00001 0.02565 -0.02986 -0.00421 -1.31292 D176 -1.20787 0.00022 0.00426 -0.00593 -0.00165 -1.20952 D177 2.96652 0.00021 0.00724 -0.00943 -0.00219 2.96433 D178 0.82841 0.00012 0.01576 -0.01800 -0.00226 0.82616 D179 -0.72000 0.00090 -0.01959 0.06066 0.04090 -0.67911 D180 1.39438 0.00084 -0.02258 0.06716 0.04448 1.43886 D181 -2.81596 0.00073 -0.02393 0.06656 0.04260 -2.77336 Item Value Threshold Converged? Maximum Force 0.004616 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.261593 0.001800 NO RMS Displacement 0.063314 0.001200 NO Predicted change in Energy=-1.670158D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.339215 0.487255 1.717938 2 6 0 2.593446 -0.879848 1.738175 3 6 0 3.648736 0.752367 0.217695 4 6 0 2.489199 -1.227938 0.265475 5 6 0 3.760661 -0.694283 -0.395833 6 6 0 2.583619 1.665532 -0.484780 7 6 0 1.230625 1.114546 -0.997867 8 8 0 1.151769 0.784484 -2.177240 9 6 0 1.361748 -1.502018 -0.404197 10 1 0 1.426461 -1.638777 -1.479660 11 6 0 -0.031874 -1.459909 0.140325 12 6 0 -0.867233 -0.219123 -0.368144 13 6 0 -0.107972 1.161317 -0.189426 14 6 0 -2.275624 -0.201283 0.341460 15 6 0 -2.137702 0.226807 1.822065 16 6 0 -1.363351 1.536592 2.006632 17 6 0 0.005421 1.510406 1.307224 18 6 0 -0.810753 2.356909 -0.907884 19 1 0 -1.026642 -0.351351 -1.441499 20 16 0 -3.462728 0.951443 -0.575093 21 6 0 -4.946705 -0.122001 -0.564647 22 6 0 -4.470767 -1.539393 -0.838353 23 16 0 -3.128293 -1.887441 0.353104 24 6 0 5.044582 -1.404843 0.101454 25 6 0 3.805092 -0.722167 -1.929679 26 1 0 4.268673 0.433021 2.289579 27 1 0 2.745194 1.291438 2.158126 28 1 0 1.629451 -0.838500 2.244484 29 1 0 3.179012 -1.637283 2.270304 30 1 0 4.599619 1.286930 0.109114 31 1 0 3.044322 2.067798 -1.390298 32 1 0 2.386746 2.511078 0.184092 33 1 0 -0.019716 -1.484860 1.232066 34 1 0 -0.574591 -2.350684 -0.180517 35 1 0 -3.134697 0.303849 2.263678 36 1 0 -1.616950 -0.572884 2.363131 37 1 0 -1.969424 2.368239 1.633330 38 1 0 -1.222707 1.716841 3.078186 39 1 0 0.635526 0.786021 1.816629 40 1 0 0.487417 2.487108 1.423338 41 1 0 -0.139970 3.223846 -0.907659 42 1 0 -1.725268 2.667742 -0.405186 43 1 0 -1.040390 2.106177 -1.942953 44 1 0 -5.602394 0.247890 -1.358585 45 1 0 -5.467935 -0.056779 0.393863 46 1 0 -4.110973 -1.647239 -1.864816 47 1 0 -5.256924 -2.277695 -0.654186 48 1 0 5.137861 -1.450277 1.186929 49 1 0 5.927777 -0.885532 -0.285127 50 1 0 5.069055 -2.432787 -0.275674 51 1 0 2.965047 -0.207638 -2.390795 52 1 0 3.819705 -1.757147 -2.288247 53 1 0 4.726735 -0.242004 -2.277697 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4917018 0.1481247 0.1424128 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.7417655711 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2527.6607357588 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= 0.999976 0.006909 0.000439 -0.000292 Ang= 0.79 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 25825068. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2929. Iteration 1 A*A^-1 deviation from orthogonality is 1.95D-15 for 2004 361. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 2929. Iteration 1 A^-1*A deviation from orthogonality is 1.38D-15 for 2287 1212. Error on total polarization charges = 0.01146 SCF Done: E(RB3LYP) = -1651.87994319 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000975756 0.000142746 0.000957616 2 6 0.000844572 -0.000396189 0.000815885 3 6 -0.000386941 -0.001477090 0.000693353 4 6 0.000320616 -0.000238023 -0.000605994 5 6 -0.000600310 0.000563119 -0.000340309 6 6 0.002773885 -0.001138022 -0.000772403 7 6 -0.007056327 -0.000572841 -0.000967486 8 8 0.006805701 -0.001498559 -0.002801818 9 6 -0.000350143 -0.000023686 0.000552322 10 1 0.000568665 0.000014620 -0.000080262 11 6 0.001600161 -0.001757954 -0.001655095 12 6 0.000755340 -0.000596344 -0.000420604 13 6 0.000788955 0.001136194 0.001307745 14 6 0.001819157 0.000414939 -0.000227536 15 6 -0.000568351 -0.000548317 0.000911694 16 6 0.000071357 -0.000218334 0.000261949 17 6 0.000483254 0.000974809 0.000725673 18 6 -0.001007787 0.001510359 0.000698738 19 1 -0.000426595 -0.000176567 -0.000148168 20 16 -0.001483867 -0.003150271 -0.000219948 21 6 -0.000580566 0.000899537 0.000470122 22 6 0.000489024 0.000107008 -0.000279478 23 16 -0.002430377 0.002244247 0.001822536 24 6 0.001349817 -0.000255174 0.000289349 25 6 -0.000423846 0.000496703 0.000289852 26 1 0.000004923 0.000667692 -0.000153897 27 1 0.000037325 -0.000045951 0.000256807 28 1 0.000373186 -0.000300956 -0.000315522 29 1 -0.000417586 0.000131649 0.000318350 30 1 -0.000081772 0.000208324 -0.000186268 31 1 0.000706557 0.000377404 0.000176037 32 1 -0.000065510 0.000389624 0.000348230 33 1 0.000682263 -0.000185635 -0.000014695 34 1 -0.000143517 -0.001646794 -0.000504293 35 1 -0.000014382 0.000085940 -0.000126003 36 1 -0.000444767 -0.000132175 -0.000328980 37 1 0.000124153 0.000261437 -0.000276122 38 1 -0.000064596 0.000285314 0.000246825 39 1 -0.001666723 0.000886434 -0.000334927 40 1 -0.000193888 0.000342964 -0.000140343 41 1 -0.000123533 0.000424705 0.000142533 42 1 0.000157992 0.001022785 0.000858222 43 1 0.000092905 -0.000147535 0.000513051 44 1 0.000227510 -0.000259592 -0.000230739 45 1 -0.000009000 -0.000139465 -0.000008185 46 1 0.000186504 -0.000017842 -0.000224974 47 1 -0.000078786 -0.000033218 -0.000181646 48 1 0.000317222 0.000181235 -0.001336238 49 1 -0.000183717 0.000392853 -0.000104471 50 1 0.000289505 -0.000104836 -0.000142034 51 1 -0.001468321 0.000754367 0.000632224 52 1 -0.000327483 -0.000067165 0.000052157 53 1 -0.000296099 0.000211527 -0.000212832 ------------------------------------------------------------------- Cartesian Forces: Max 0.007056327 RMS 0.001117099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004679064 RMS 0.001180630 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.06D-04 DEPred=-1.67D-03 R= 6.35D-02 Trust test= 6.35D-02 RLast= 3.50D-01 DXMaxT set to 6.31D-02 ITU= -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00234 0.00291 0.00299 0.00329 Eigenvalues --- 0.00375 0.00472 0.00525 0.00592 0.00803 Eigenvalues --- 0.00944 0.01150 0.01444 0.01483 0.01743 Eigenvalues --- 0.01754 0.02319 0.02465 0.02839 0.03249 Eigenvalues --- 0.03466 0.03728 0.03940 0.03996 0.04074 Eigenvalues --- 0.04198 0.04270 0.04340 0.04590 0.04688 Eigenvalues --- 0.04765 0.04833 0.04978 0.05007 0.05119 Eigenvalues --- 0.05140 0.05221 0.05252 0.05315 0.05391 Eigenvalues --- 0.05473 0.05572 0.05619 0.05638 0.05718 Eigenvalues --- 0.05814 0.05883 0.06024 0.06230 0.06368 Eigenvalues --- 0.06558 0.07073 0.07105 0.07359 0.07642 Eigenvalues --- 0.07931 0.08060 0.08163 0.08227 0.08322 Eigenvalues --- 0.08332 0.08523 0.09228 0.09481 0.09575 Eigenvalues --- 0.09877 0.10101 0.10604 0.10689 0.10891 Eigenvalues --- 0.10939 0.10993 0.11457 0.11855 0.12230 Eigenvalues --- 0.12463 0.14548 0.14711 0.15562 0.15590 Eigenvalues --- 0.15904 0.15959 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16259 0.17156 Eigenvalues --- 0.18096 0.18996 0.20205 0.20292 0.20486 Eigenvalues --- 0.21041 0.21581 0.22383 0.23737 0.23902 Eigenvalues --- 0.24246 0.24273 0.25137 0.25379 0.25656 Eigenvalues --- 0.26243 0.26581 0.26647 0.27054 0.27264 Eigenvalues --- 0.27455 0.27518 0.28212 0.28500 0.28750 Eigenvalues --- 0.28819 0.28883 0.30060 0.30208 0.31761 Eigenvalues --- 0.32470 0.33476 0.33600 0.33768 0.33822 Eigenvalues --- 0.33828 0.33850 0.33950 0.33987 0.34024 Eigenvalues --- 0.34043 0.34045 0.34053 0.34066 0.34067 Eigenvalues --- 0.34095 0.34134 0.34145 0.34201 0.34276 Eigenvalues --- 0.34293 0.34337 0.34353 0.34381 0.34452 Eigenvalues --- 0.34515 0.34784 0.34936 0.35021 0.35849 Eigenvalues --- 0.37580 0.53991 0.85467 RFO step: Lambda=-2.50424611D-03 EMin= 2.30072084D-03 Quartic linear search produced a step of -0.47385. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.03577929 RMS(Int)= 0.00075268 Iteration 2 RMS(Cart)= 0.00107983 RMS(Int)= 0.00022546 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00022546 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94309 -0.00113 0.00499 -0.00666 -0.00184 2.94126 R2 2.93779 -0.00082 0.00275 -0.00476 -0.00202 2.93577 R3 2.06457 0.00063 -0.00061 0.00243 0.00182 2.06639 R4 2.06434 -0.00010 0.00011 -0.00043 -0.00032 2.06401 R5 2.86646 -0.00142 0.00046 -0.00233 -0.00193 2.86453 R6 2.05915 0.00053 -0.00017 0.00089 0.00072 2.05987 R7 2.06988 0.00031 0.00046 -0.00016 0.00030 2.07018 R8 2.97699 0.00018 0.00194 -0.00901 -0.00704 2.96994 R9 2.96501 0.00133 0.00539 -0.01145 -0.00599 2.95902 R10 2.07158 0.00010 -0.00041 0.00117 0.00076 2.07233 R11 2.88994 0.00140 0.00047 -0.00142 -0.00090 2.88904 R12 2.53162 0.00012 -0.00072 0.00196 0.00109 2.53270 R13 2.92794 -0.00107 -0.00099 0.00095 -0.00004 2.92790 R14 2.90024 0.00020 0.00022 -0.00183 -0.00161 2.89863 R15 2.92599 0.00029 0.00228 -0.00723 -0.00481 2.92118 R16 2.06493 0.00044 -0.00054 0.00251 0.00197 2.06690 R17 2.07104 -0.00014 -0.00079 0.00087 0.00008 2.07112 R18 2.31912 -0.00289 -0.00191 0.00136 -0.00056 2.31856 R19 2.95644 -0.00455 -0.00074 -0.00825 -0.00898 2.94746 R20 2.05234 -0.00012 -0.00154 0.00312 0.00158 2.05392 R21 2.82857 0.00099 0.00085 0.00176 0.00257 2.83115 R22 2.98548 -0.00268 -0.00048 -0.00831 -0.00881 2.97667 R23 2.06376 -0.00011 0.00066 -0.00120 -0.00054 2.06322 R24 2.06228 0.00138 -0.00075 0.00346 0.00271 2.06499 R25 2.99629 0.00198 0.00269 -0.00544 -0.00269 2.99360 R26 2.98039 -0.00311 0.00123 -0.00703 -0.00586 2.97453 R27 2.06576 -0.00005 -0.00093 0.00162 0.00070 2.06646 R28 2.91207 0.00011 -0.00057 -0.00111 -0.00168 2.91039 R29 2.95156 -0.00086 -0.00083 0.00005 -0.00079 2.95077 R30 2.92418 -0.00031 -0.00014 0.00020 0.00006 2.92424 R31 3.57456 0.00026 0.00569 -0.01234 -0.00661 3.56795 R32 3.57069 -0.00034 -0.00052 -0.00140 -0.00188 3.56881 R33 2.89641 0.00197 0.00141 -0.00065 0.00084 2.89725 R34 2.06574 0.00002 -0.00082 0.00146 0.00064 2.06638 R35 2.07306 0.00046 0.00037 0.00045 0.00082 2.07388 R36 2.90514 0.00131 0.00080 -0.00198 -0.00111 2.90403 R37 2.06864 -0.00002 0.00038 -0.00031 0.00007 2.06871 R38 2.07052 -0.00008 -0.00012 0.00016 0.00005 2.07057 R39 2.05386 0.00190 0.00013 0.00289 0.00303 2.05689 R40 2.06987 0.00011 -0.00049 0.00121 0.00072 2.07060 R41 2.07141 0.00031 -0.00011 0.00063 0.00052 2.07193 R42 2.05769 -0.00103 -0.00046 0.00037 -0.00009 2.05760 R43 2.05882 0.00050 -0.00151 0.00366 0.00215 2.06097 R44 3.46113 -0.00047 0.00313 -0.00845 -0.00534 3.45579 R45 2.87240 -0.00044 0.00132 -0.00273 -0.00145 2.87095 R46 2.06757 0.00018 0.00012 0.00039 0.00052 2.06809 R47 2.06549 0.00002 -0.00007 0.00033 0.00026 2.06575 R48 3.45512 -0.00033 0.00120 -0.00353 -0.00235 3.45277 R49 2.06552 -0.00025 0.00015 -0.00030 -0.00015 2.06537 R50 2.06754 0.00013 0.00002 0.00023 0.00025 2.06779 R51 2.06060 0.00125 0.00017 0.00172 0.00189 2.06249 R52 2.06937 0.00020 -0.00023 0.00093 0.00071 2.07007 R53 2.06965 -0.00025 -0.00026 -0.00018 -0.00044 2.06921 R54 2.05541 -0.00147 -0.00083 0.00135 0.00052 2.05593 R55 2.07006 0.00033 0.00008 0.00041 0.00049 2.07055 R56 2.07104 -0.00001 -0.00001 -0.00025 -0.00026 2.07078 A1 1.83130 0.00061 -0.00173 0.00189 0.00021 1.83152 A2 1.93586 -0.00007 0.00115 0.00170 0.00288 1.93874 A3 1.96122 -0.00009 0.00143 -0.00318 -0.00181 1.95941 A4 1.92199 0.00003 -0.00078 0.00277 0.00193 1.92392 A5 1.95152 -0.00057 0.00024 -0.00158 -0.00132 1.95020 A6 1.86327 0.00008 -0.00031 -0.00142 -0.00171 1.86155 A7 1.79439 -0.00003 0.00008 -0.00133 -0.00126 1.79313 A8 1.97834 0.00002 0.00157 -0.00262 -0.00107 1.97727 A9 1.93620 -0.00005 0.00185 -0.00213 -0.00024 1.93596 A10 1.98126 0.00030 -0.00460 0.00898 0.00435 1.98561 A11 1.92807 -0.00044 0.00165 -0.00484 -0.00315 1.92492 A12 1.84778 0.00017 -0.00040 0.00156 0.00117 1.84895 A13 1.80635 -0.00068 -0.00588 0.00149 -0.00434 1.80200 A14 1.97812 -0.00286 0.00090 -0.00606 -0.00502 1.97310 A15 1.92991 0.00014 0.00065 -0.00381 -0.00322 1.92668 A16 1.99140 0.00356 0.00787 -0.00378 0.00390 1.99530 A17 1.92580 -0.00076 -0.00182 0.00429 0.00255 1.92835 A18 1.83453 0.00055 -0.00173 0.00764 0.00586 1.84039 A19 1.85732 -0.00013 -0.00529 0.00286 -0.00236 1.85496 A20 2.20199 -0.00149 0.00063 -0.00007 0.00013 2.20212 A21 2.15908 0.00157 0.00680 -0.00441 0.00276 2.16184 A22 1.66390 -0.00061 -0.00046 0.00029 -0.00020 1.66370 A23 1.93373 -0.00081 -0.00351 -0.00261 -0.00602 1.92770 A24 1.99102 0.00151 0.00494 -0.00192 0.00300 1.99402 A25 1.97157 0.00045 -0.00429 0.00328 -0.00108 1.97049 A26 2.03745 0.00033 0.00521 -0.00403 0.00132 2.03877 A27 1.86340 -0.00080 -0.00205 0.00427 0.00217 1.86557 A28 2.13465 -0.00056 0.00563 -0.01204 -0.00606 2.12858 A29 1.87450 0.00213 0.00502 -0.00190 0.00316 1.87766 A30 1.87310 -0.00180 -0.00801 0.00965 0.00148 1.87458 A31 1.79754 -0.00016 0.00055 0.00334 0.00372 1.80127 A32 1.89633 0.00087 -0.00376 0.00673 0.00302 1.89935 A33 1.87284 -0.00036 0.00084 -0.00660 -0.00576 1.86709 A34 2.06043 0.00449 0.00096 -0.00093 -0.00260 2.05783 A35 2.17218 -0.00156 0.00135 -0.01219 -0.01237 2.15981 A36 2.03718 -0.00323 -0.00521 -0.00323 -0.01088 2.02631 A37 2.06079 0.00101 0.00024 0.00174 0.00229 2.06308 A38 2.20926 -0.00212 -0.00028 -0.00361 -0.00446 2.20480 A39 2.00343 0.00102 0.00099 0.00034 0.00163 2.00506 A40 1.97939 0.00056 0.00336 -0.00250 0.00081 1.98020 A41 1.93121 0.00043 -0.00186 0.00162 -0.00029 1.93092 A42 1.91039 0.00030 0.00470 -0.00300 0.00175 1.91215 A43 1.92365 -0.00153 -0.00165 -0.00234 -0.00398 1.91967 A44 1.85822 0.00013 -0.00314 0.00533 0.00224 1.86046 A45 1.85541 0.00009 -0.00169 0.00123 -0.00046 1.85495 A46 1.97610 -0.00017 -0.00124 -0.00262 -0.00366 1.97244 A47 1.91373 -0.00464 -0.01028 -0.00124 -0.01149 1.90224 A48 1.87352 0.00116 0.00497 -0.00825 -0.00336 1.87017 A49 1.94664 0.00349 0.00250 0.01123 0.01362 1.96026 A50 1.86065 -0.00005 0.00237 0.00001 0.00235 1.86300 A51 1.88907 0.00032 0.00236 0.00020 0.00254 1.89161 A52 1.90228 0.00103 -0.00089 0.00003 -0.00093 1.90134 A53 2.03274 -0.00006 0.00200 -0.00625 -0.00414 2.02860 A54 1.74180 -0.00219 -0.00469 0.00204 -0.00265 1.73915 A55 1.91977 -0.00181 -0.00050 0.00218 0.00168 1.92145 A56 1.98137 0.00179 0.00645 -0.00869 -0.00231 1.97906 A57 1.88226 0.00142 -0.00217 0.01004 0.00787 1.89013 A58 1.93268 -0.00170 -0.00375 0.00624 0.00237 1.93505 A59 1.92762 0.00239 0.00752 -0.00296 0.00457 1.93220 A60 1.97757 -0.00232 -0.00306 -0.01031 -0.01332 1.96425 A61 1.92940 0.00067 0.00457 0.00037 0.00492 1.93432 A62 1.85584 0.00138 -0.00372 0.00104 -0.00260 1.85324 A63 1.83755 -0.00035 -0.00177 0.00569 0.00396 1.84150 A64 1.97867 0.00158 0.00173 0.00377 0.00539 1.98407 A65 1.90154 -0.00102 -0.00341 0.00738 0.00402 1.90557 A66 1.88869 0.00007 -0.00269 0.00363 0.00097 1.88966 A67 1.93040 0.00084 0.00369 -0.00666 -0.00297 1.92743 A68 1.90046 -0.00172 -0.00023 -0.00427 -0.00447 1.89599 A69 1.85988 0.00014 0.00071 -0.00419 -0.00349 1.85639 A70 1.96111 -0.00186 -0.00042 0.00162 0.00121 1.96232 A71 1.90545 0.00121 0.00071 0.00239 0.00309 1.90854 A72 1.89991 0.00023 -0.00132 0.00112 -0.00020 1.89971 A73 1.92916 0.00119 0.00097 0.00032 0.00127 1.93043 A74 1.91075 -0.00035 -0.00047 -0.00322 -0.00368 1.90708 A75 1.85417 -0.00035 0.00053 -0.00244 -0.00190 1.85227 A76 1.96081 0.00086 -0.00133 -0.00137 -0.00280 1.95800 A77 1.92504 0.00005 0.00052 -0.00040 0.00014 1.92518 A78 1.91488 -0.00061 -0.00171 0.00539 0.00372 1.91860 A79 1.89052 -0.00133 0.00155 -0.00236 -0.00079 1.88973 A80 1.90538 0.00096 0.00075 0.00062 0.00142 1.90681 A81 1.86451 0.00002 0.00034 -0.00201 -0.00168 1.86283 A82 1.90707 -0.00075 -0.00137 0.00099 -0.00037 1.90670 A83 1.96498 0.00096 -0.00197 0.00667 0.00470 1.96968 A84 1.93445 0.00016 0.00023 0.00147 0.00170 1.93615 A85 1.86303 -0.00025 0.00054 -0.00242 -0.00188 1.86115 A86 1.88725 0.00002 0.00021 -0.00274 -0.00253 1.88472 A87 1.90422 -0.00018 0.00242 -0.00446 -0.00205 1.90217 A88 1.71990 0.00006 0.00310 -0.00824 -0.00494 1.71496 A89 1.86690 -0.00019 -0.00055 0.00129 0.00077 1.86767 A90 1.85801 0.00011 -0.00031 0.00528 0.00495 1.86296 A91 1.93521 0.00010 0.00251 -0.00547 -0.00297 1.93225 A92 1.95221 -0.00009 0.00049 0.00002 0.00048 1.95269 A93 1.94214 0.00024 -0.00228 0.00266 0.00038 1.94252 A94 1.90751 -0.00018 0.00029 -0.00369 -0.00339 1.90413 A95 1.86510 0.00009 -0.00180 0.00488 0.00311 1.86821 A96 1.94354 -0.00029 -0.00106 -0.00032 -0.00138 1.94217 A97 1.95406 0.00014 0.00124 -0.00217 -0.00096 1.95310 A98 1.92996 0.00014 0.00123 -0.00278 -0.00156 1.92840 A99 1.86444 -0.00015 0.00059 0.00223 0.00280 1.86724 A100 1.90500 0.00009 -0.00011 -0.00167 -0.00178 1.90322 A101 1.72890 0.00023 -0.00183 0.00094 -0.00068 1.72823 A102 1.99269 -0.00098 -0.00125 -0.00028 -0.00152 1.99117 A103 1.91510 0.00076 -0.00046 0.00552 0.00505 1.92016 A104 1.91605 -0.00018 -0.00123 0.00033 -0.00090 1.91514 A105 1.87778 0.00003 0.00146 -0.00389 -0.00243 1.87536 A106 1.87733 0.00043 0.00106 -0.00204 -0.00098 1.87635 A107 1.88128 -0.00002 0.00059 0.00018 0.00076 1.88204 A108 1.97441 0.00160 0.00087 0.00150 0.00238 1.97679 A109 1.92271 -0.00038 -0.00009 0.00074 0.00066 1.92336 A110 1.91108 -0.00067 -0.00330 0.00393 0.00064 1.91171 A111 1.89492 -0.00053 0.00287 -0.00745 -0.00457 1.89035 A112 1.88348 -0.00020 0.00063 -0.00091 -0.00029 1.88320 A113 1.87422 0.00011 -0.00106 0.00215 0.00109 1.87531 D1 -0.04567 0.00068 0.00294 0.00499 0.00785 -0.03782 D2 -2.19153 0.00032 0.00764 -0.00365 0.00397 -2.18757 D3 2.01555 0.00013 0.00577 -0.00238 0.00337 2.01892 D4 -2.12057 0.00033 0.00428 -0.00028 0.00393 -2.11663 D5 2.01675 -0.00004 0.00898 -0.00892 0.00005 2.01681 D6 -0.05935 -0.00023 0.00711 -0.00764 -0.00054 -0.05989 D7 2.07851 0.00033 0.00292 0.00249 0.00535 2.08386 D8 -0.06736 -0.00003 0.00762 -0.00615 0.00147 -0.06589 D9 -2.14346 -0.00023 0.00575 -0.00488 0.00087 -2.14259 D10 -0.49429 -0.00122 -0.00843 -0.00258 -0.01102 -0.50530 D11 1.67195 0.00105 -0.00222 -0.00976 -0.01206 1.65989 D12 -2.55655 -0.00002 -0.00339 -0.00662 -0.01009 -2.56663 D13 1.58992 -0.00094 -0.00845 0.00193 -0.00649 1.58343 D14 -2.52702 0.00133 -0.00225 -0.00525 -0.00753 -2.53456 D15 -0.47234 0.00026 -0.00341 -0.00211 -0.00556 -0.47790 D16 -2.62479 -0.00118 -0.00919 0.00097 -0.00820 -2.63300 D17 -0.45855 0.00109 -0.00299 -0.00621 -0.00925 -0.46780 D18 1.59613 0.00002 -0.00415 -0.00307 -0.00727 1.58886 D19 0.59861 -0.00013 0.00385 -0.00723 -0.00326 0.59535 D20 -2.17193 -0.00042 -0.00338 -0.00189 -0.00525 -2.17718 D21 2.74252 0.00005 0.00329 -0.00637 -0.00301 2.73950 D22 -0.02802 -0.00025 -0.00393 -0.00102 -0.00500 -0.03302 D23 -1.46833 0.00016 0.00089 -0.00180 -0.00085 -1.46918 D24 2.04432 -0.00014 -0.00633 0.00354 -0.00284 2.04148 D25 0.81500 0.00061 0.01224 -0.00274 0.00946 0.82446 D26 -1.22770 0.00065 0.01823 -0.00574 0.01253 -1.21518 D27 2.95225 0.00123 0.02006 -0.00801 0.01207 2.96432 D28 -1.34255 0.00256 0.01067 0.00597 0.01645 -1.32610 D29 2.89794 0.00259 0.01666 0.00297 0.01951 2.91745 D30 0.79470 0.00318 0.01848 0.00069 0.01906 0.81376 D31 2.88011 0.00004 0.00897 -0.00433 0.00451 2.88462 D32 0.83741 0.00008 0.01496 -0.00733 0.00758 0.84499 D33 -1.26582 0.00066 0.01678 -0.00961 0.00712 -1.25870 D34 -1.40693 0.00023 0.01613 -0.01676 -0.00093 -1.40787 D35 2.80831 -0.00106 0.00674 -0.01124 -0.00460 2.80372 D36 0.79934 -0.00081 0.00729 -0.00742 -0.00021 0.79913 D37 0.65478 -0.00018 0.01481 -0.02203 -0.00752 0.64726 D38 -1.41316 -0.00147 0.00541 -0.01651 -0.01118 -1.42434 D39 2.86105 -0.00122 0.00597 -0.01268 -0.00680 2.85426 D40 2.76682 0.00133 0.01597 -0.01368 0.00203 2.76885 D41 0.69888 0.00004 0.00658 -0.00816 -0.00163 0.69725 D42 -1.31009 0.00029 0.00713 -0.00433 0.00275 -1.30734 D43 -0.87768 -0.00051 -0.01064 0.00553 -0.00515 -0.88283 D44 1.13408 -0.00160 -0.01609 0.00373 -0.01236 1.12172 D45 -2.97882 -0.00205 -0.01841 0.00926 -0.00913 -2.98796 D46 1.90433 -0.00103 -0.00515 0.00146 -0.00389 1.90044 D47 -2.36710 -0.00212 -0.01061 -0.00034 -0.01110 -2.37820 D48 -0.19682 -0.00256 -0.01292 0.00518 -0.00787 -0.20469 D49 3.03786 -0.00139 0.00271 -0.02103 -0.01833 3.01953 D50 0.05403 -0.00077 -0.00553 -0.00883 -0.01430 0.03973 D51 0.32762 -0.00124 -0.00311 -0.01645 -0.01952 0.30811 D52 -2.65621 -0.00062 -0.01135 -0.00425 -0.01549 -2.67170 D53 0.96061 -0.00053 -0.00371 0.00199 -0.00174 0.95887 D54 -1.14867 -0.00047 -0.00440 0.00314 -0.00128 -1.14996 D55 3.07001 -0.00078 -0.00410 -0.00060 -0.00472 3.06529 D56 -0.88244 0.00042 0.00088 0.00138 0.00231 -0.88013 D57 -2.99172 0.00048 0.00019 0.00253 0.00277 -2.98895 D58 1.22696 0.00017 0.00049 -0.00120 -0.00066 1.22629 D59 3.13811 0.00029 -0.00116 0.00083 -0.00036 3.13775 D60 1.02883 0.00036 -0.00185 0.00198 0.00010 1.02892 D61 -1.03567 0.00004 -0.00155 -0.00176 -0.00334 -1.03901 D62 -0.95585 -0.00043 -0.00693 0.00210 -0.00478 -0.96063 D63 -3.08022 -0.00058 -0.01119 0.01012 -0.00101 -3.08123 D64 1.14553 -0.00009 -0.00787 0.00469 -0.00312 1.14241 D65 0.96093 0.00005 -0.00052 -0.00151 -0.00206 0.95887 D66 -1.16344 -0.00011 -0.00478 0.00652 0.00171 -1.16173 D67 3.06231 0.00038 -0.00146 0.00109 -0.00040 3.06191 D68 -3.09794 0.00022 -0.00415 0.00355 -0.00063 -3.09857 D69 1.06088 0.00006 -0.00840 0.01158 0.00314 1.06402 D70 -0.99656 0.00055 -0.00509 0.00615 0.00103 -0.99552 D71 -1.65939 -0.00468 -0.05447 -0.05784 -0.11234 -1.77173 D72 1.66347 -0.00237 -0.03627 0.05204 0.01578 1.67925 D73 0.44544 -0.00230 -0.04344 -0.06522 -0.10876 0.33668 D74 -2.51488 0.00001 -0.02524 0.04467 0.01936 -2.49552 D75 2.42785 -0.00244 -0.04374 -0.06841 -0.11230 2.31555 D76 -0.53247 -0.00013 -0.02553 0.04147 0.01582 -0.51664 D77 -2.41252 0.00040 -0.00070 -0.02173 -0.02240 -2.43491 D78 -0.22873 -0.00123 -0.00059 -0.02357 -0.02409 -0.25282 D79 1.79031 -0.00095 -0.00532 -0.01295 -0.01814 1.77217 D80 0.90815 0.00195 0.01660 0.08659 0.10283 1.01098 D81 3.09194 0.00032 0.01670 0.08475 0.10113 -3.09011 D82 -1.17221 0.00061 0.01198 0.09537 0.10708 -1.06512 D83 1.85753 -0.00179 -0.01482 0.00660 -0.00828 1.84925 D84 -0.31442 -0.00052 -0.01370 0.01032 -0.00340 -0.31782 D85 -2.35354 -0.00106 -0.01335 0.00968 -0.00372 -2.35725 D86 -1.13077 -0.00119 -0.02277 0.01833 -0.00444 -1.13521 D87 2.98046 0.00008 -0.02166 0.02205 0.00044 2.98090 D88 0.94134 -0.00046 -0.02131 0.02141 0.00012 0.94146 D89 -0.88050 0.00014 0.00715 0.01392 0.02113 -0.85937 D90 -3.06672 -0.00072 0.01262 0.00204 0.01483 -3.05188 D91 1.16811 0.00073 0.01259 0.00712 0.01977 1.18788 D92 1.29555 -0.00007 0.00591 0.01237 0.01825 1.31380 D93 -0.89067 -0.00093 0.01137 0.00048 0.01195 -0.87872 D94 -2.93903 0.00052 0.01134 0.00556 0.01689 -2.92214 D95 -2.98242 -0.00065 0.00143 0.01554 0.01694 -2.96548 D96 1.11455 -0.00151 0.00690 0.00366 0.01065 1.12519 D97 -0.93381 -0.00006 0.00687 0.00873 0.01558 -0.91823 D98 1.04264 0.00185 0.01492 -0.02711 -0.01217 1.03047 D99 -1.20562 0.00249 0.01337 -0.02065 -0.00735 -1.21297 D100 2.96685 0.00075 0.01210 -0.02920 -0.01714 2.94971 D101 -3.07215 -0.00171 0.00228 -0.02193 -0.01962 -3.09177 D102 0.96278 -0.00107 0.00073 -0.01547 -0.01480 0.94798 D103 -1.14793 -0.00281 -0.00054 -0.02403 -0.02459 -1.17252 D104 -1.01349 0.00056 0.00799 -0.01553 -0.00750 -1.02099 D105 3.02144 0.00121 0.00643 -0.00908 -0.00269 3.01875 D106 0.91073 -0.00054 0.00516 -0.01763 -0.01247 0.89826 D107 1.27488 -0.00005 -0.00672 0.03021 0.02354 1.29842 D108 -2.86514 0.00128 0.00173 0.03293 0.03466 -2.83048 D109 -0.80855 0.00096 0.00263 0.03144 0.03413 -0.77442 D110 -0.92820 0.00109 0.00069 0.02633 0.02705 -0.90115 D111 1.21497 0.00242 0.00915 0.02905 0.03818 1.25314 D112 -3.01163 0.00210 0.01004 0.02755 0.03765 -2.97398 D113 -2.96970 -0.00104 -0.00512 0.01978 0.01469 -2.95501 D114 -0.82654 0.00029 0.00334 0.02250 0.02581 -0.80072 D115 1.23005 -0.00003 0.00423 0.02101 0.02528 1.25534 D116 3.13677 0.00121 0.00032 0.00526 0.00560 -3.14081 D117 -1.03537 0.00014 0.00176 0.00103 0.00280 -1.03257 D118 1.01390 -0.00017 0.00146 0.00159 0.00307 1.01697 D119 -0.97152 0.00101 0.00025 0.00225 0.00251 -0.96900 D120 1.13953 -0.00006 0.00168 -0.00197 -0.00029 1.13924 D121 -3.09438 -0.00037 0.00138 -0.00141 -0.00002 -3.09440 D122 1.19771 0.00302 0.00649 -0.00052 0.00597 1.20368 D123 -2.97443 0.00195 0.00792 -0.00474 0.00316 -2.97127 D124 -0.92515 0.00164 0.00762 -0.00418 0.00343 -0.92172 D125 -0.93017 0.00059 0.00941 -0.00004 0.00934 -0.92083 D126 -2.99698 0.00081 0.01086 -0.00182 0.00901 -2.98797 D127 1.14786 0.00024 0.00896 -0.00190 0.00703 1.15488 D128 -2.95141 -0.00008 0.01056 0.00227 0.01284 -2.93857 D129 1.26496 0.00014 0.01201 0.00049 0.01251 1.27747 D130 -0.87339 -0.00043 0.01011 0.00041 0.01053 -0.86286 D131 1.20011 0.00003 0.00854 -0.00201 0.00656 1.20666 D132 -0.86671 0.00025 0.00999 -0.00379 0.00623 -0.86048 D133 -3.00505 -0.00032 0.00809 -0.00387 0.00425 -3.00081 D134 0.90877 -0.00025 0.00058 -0.02364 -0.02304 0.88572 D135 3.06635 0.00119 0.00402 -0.02411 -0.02007 3.04629 D136 -1.20122 0.00086 0.00165 -0.02321 -0.02154 -1.22276 D137 -1.23336 -0.00258 -0.00958 -0.02444 -0.03398 -1.26734 D138 0.92422 -0.00114 -0.00615 -0.02491 -0.03100 0.89322 D139 2.93983 -0.00147 -0.00851 -0.02401 -0.03247 2.90736 D140 3.06404 -0.00323 -0.00770 -0.03186 -0.03961 3.02443 D141 -1.06155 -0.00179 -0.00426 -0.03232 -0.03663 -1.09819 D142 0.95406 -0.00212 -0.00663 -0.03143 -0.03810 0.91595 D143 2.37524 -0.00086 -0.02528 0.03875 0.01358 2.38883 D144 -1.76286 -0.00092 -0.02158 0.04490 0.02321 -1.73965 D145 0.23449 0.00081 -0.02473 0.04934 0.02464 0.25913 D146 -1.91066 -0.00212 0.01981 -0.04701 -0.02723 -1.93789 D147 2.24555 0.00048 0.02880 -0.04922 -0.02037 2.22518 D148 0.19765 -0.00075 0.02613 -0.05280 -0.02665 0.17100 D149 -0.92401 -0.00114 -0.00349 0.00633 0.00286 -0.92114 D150 1.22271 -0.00002 -0.00202 0.00955 0.00754 1.23025 D151 -3.04345 0.00036 -0.00172 0.00857 0.00685 -3.03659 D152 -3.06572 -0.00159 -0.00309 -0.00103 -0.00407 -3.06979 D153 -0.91900 -0.00047 -0.00162 0.00220 0.00060 -0.91839 D154 1.09803 -0.00009 -0.00132 0.00121 -0.00008 1.09795 D155 1.17933 -0.00123 -0.00594 0.01039 0.00446 1.18378 D156 -2.95714 -0.00011 -0.00447 0.01362 0.00913 -2.94801 D157 -0.94011 0.00027 -0.00417 0.01263 0.00845 -0.93167 D158 0.95741 0.00090 0.00152 0.00453 0.00603 0.96344 D159 -1.17336 0.00119 0.00066 0.00756 0.00821 -1.16515 D160 3.08568 0.00138 -0.00101 0.01091 0.00988 3.09556 D161 -1.17593 -0.00021 0.00019 0.00008 0.00027 -1.17566 D162 2.97648 0.00008 -0.00067 0.00311 0.00245 2.97893 D163 0.95235 0.00026 -0.00234 0.00646 0.00412 0.95646 D164 3.07063 -0.00028 -0.00075 0.00478 0.00403 3.07466 D165 0.93986 0.00001 -0.00161 0.00781 0.00621 0.94607 D166 -1.08428 0.00020 -0.00328 0.01116 0.00788 -1.07640 D167 -0.70423 -0.00061 0.01494 -0.02865 -0.01372 -0.71795 D168 -2.79390 -0.00047 0.01482 -0.03208 -0.01728 -2.81117 D169 1.41625 -0.00037 0.01328 -0.02781 -0.01453 1.40172 D170 0.90658 0.00012 0.00215 -0.00450 -0.00234 0.90424 D171 -1.20276 0.00006 0.00241 -0.00401 -0.00160 -1.20436 D172 2.94226 0.00006 0.00244 -0.00005 0.00240 2.94465 D173 2.93459 0.00010 0.00171 0.00263 0.00435 2.93894 D174 0.82526 0.00004 0.00197 0.00312 0.00509 0.83034 D175 -1.31292 0.00004 0.00200 0.00708 0.00908 -1.30383 D176 -1.20952 -0.00003 0.00078 -0.00020 0.00058 -1.20894 D177 2.96433 -0.00009 0.00104 0.00029 0.00132 2.96565 D178 0.82616 -0.00009 0.00107 0.00425 0.00532 0.83147 D179 -0.67911 0.00033 -0.01938 0.03966 0.02026 -0.65884 D180 1.43886 0.00011 -0.02107 0.04069 0.01961 1.45847 D181 -2.77336 0.00020 -0.02018 0.03848 0.01827 -2.75509 Item Value Threshold Converged? Maximum Force 0.004679 0.000450 NO RMS Force 0.001181 0.000300 NO Maximum Displacement 0.217127 0.001800 NO RMS Displacement 0.036141 0.001200 NO Predicted change in Energy=-1.952228D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.313900 0.405279 1.738346 2 6 0 2.545420 -0.947584 1.696852 3 6 0 3.643926 0.724065 0.254110 4 6 0 2.462246 -1.239330 0.211676 5 6 0 3.752912 -0.698860 -0.404233 6 6 0 2.590848 1.667240 -0.419186 7 6 0 1.245312 1.135029 -0.963108 8 8 0 1.142264 0.965094 -2.173836 9 6 0 1.342845 -1.474621 -0.486785 10 1 0 1.419374 -1.555353 -1.567967 11 6 0 -0.057190 -1.450778 0.046012 12 6 0 -0.875350 -0.179944 -0.397619 13 6 0 -0.090990 1.175677 -0.159740 14 6 0 -2.275021 -0.194833 0.322347 15 6 0 -2.131041 0.185514 1.815389 16 6 0 -1.338221 1.476971 2.048100 17 6 0 0.030298 1.458943 1.349231 18 6 0 -0.766264 2.409750 -0.837448 19 1 0 -1.041027 -0.263079 -1.475316 20 16 0 -3.487166 0.959847 -0.550722 21 6 0 -4.955065 -0.130441 -0.522855 22 6 0 -4.472244 -1.534181 -0.846108 23 16 0 -3.088082 -1.899064 0.289386 24 6 0 5.017921 -1.435033 0.104072 25 6 0 3.833621 -0.679843 -1.935881 26 1 0 4.235574 0.316403 2.320010 27 1 0 2.726503 1.200850 2.202022 28 1 0 1.574999 -0.907342 2.191666 29 1 0 3.111038 -1.734608 2.207508 30 1 0 4.600614 1.255101 0.180957 31 1 0 3.060275 2.109144 -1.302740 32 1 0 2.390220 2.486820 0.280259 33 1 0 -0.055964 -1.532529 1.134755 34 1 0 -0.604963 -2.320120 -0.325855 35 1 0 -3.125252 0.261781 2.264192 36 1 0 -1.620746 -0.637149 2.332321 37 1 0 -1.931784 2.332750 1.710874 38 1 0 -1.192262 1.613404 3.125427 39 1 0 0.647756 0.700776 1.827427 40 1 0 0.530596 2.420474 1.509685 41 1 0 -0.074481 3.259974 -0.811217 42 1 0 -1.672800 2.729591 -0.326121 43 1 0 -1.002802 2.200122 -1.881264 44 1 0 -5.644144 0.249149 -1.283620 45 1 0 -5.445094 -0.094131 0.453633 46 1 0 -4.144555 -1.611279 -1.885920 47 1 0 -5.245757 -2.285149 -0.658859 48 1 0 5.081680 -1.512503 1.190872 49 1 0 5.918330 -0.915666 -0.241618 50 1 0 5.041318 -2.452219 -0.300605 51 1 0 3.009349 -0.145010 -2.402969 52 1 0 3.845402 -1.703328 -2.326873 53 1 0 4.767271 -0.198272 -2.247626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4901159 0.1487858 0.1426910 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 2529.3318800670 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 = 2529.2507694618 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999849 -0.017322 0.000380 0.000897 Ang= -1.99 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= 26444883. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 2.93D-15 for 2931 149. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 2961. Iteration 1 A^-1*A deviation from orthogonality is 2.46D-15 for 2966 91. Error on total polarization charges = 0.01143 SCF Done: E(RB3LYP) = -1651.88107315 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000546540 0.001315996 -0.000102543 2 6 -0.000631379 0.000089090 -0.000103602 3 6 0.001301246 0.000758809 -0.000543769 4 6 0.000201181 -0.000342143 -0.000015016 5 6 -0.000405865 0.000793647 0.000146611 6 6 -0.002263521 0.001235934 0.001110237 7 6 0.008104893 0.000813655 0.001286015 8 8 -0.003827091 -0.000773797 -0.000157190 9 6 0.001515862 -0.000466645 0.000837524 10 1 -0.000225415 0.000068055 -0.000501913 11 6 -0.000621514 -0.000457582 -0.000526204 12 6 0.000014961 -0.000301402 0.000023399 13 6 -0.001264242 -0.000820277 -0.000624891 14 6 0.002004697 0.000414714 -0.000548928 15 6 -0.000490926 0.000486319 0.000065944 16 6 0.000569297 -0.000085974 0.000043939 17 6 0.000093813 0.000036851 -0.000181574 18 6 0.000296718 -0.000115865 -0.000201714 19 1 0.000244964 -0.000170921 -0.000160936 20 16 -0.000357669 0.000472525 0.000866175 21 6 0.000021554 -0.000018595 -0.000288548 22 6 0.000361013 -0.000753528 0.000074470 23 16 -0.001741578 -0.000015035 0.000747952 24 6 0.000296763 -0.000162887 -0.000125951 25 6 -0.000272497 -0.000412320 0.000200397 26 1 0.000063259 -0.000135523 -0.000109151 27 1 0.000021601 0.000169967 0.000164578 28 1 -0.000339222 -0.000104646 0.000203931 29 1 -0.000250771 0.000026110 0.000027232 30 1 -0.000308665 -0.000065734 0.000058445 31 1 0.000104415 -0.000297926 -0.000276344 32 1 -0.000285260 -0.000515482 -0.000010767 33 1 0.000024949 0.000052570 -0.000111057 34 1 0.000325592 0.000001901 -0.000208832 35 1 -0.000257972 -0.000283490 0.000334547 36 1 -0.000306611 -0.000273614 0.000030701 37 1 0.000059955 -0.000001922 0.000099321 38 1 -0.000076864 -0.000056006 -0.000037998 39 1 -0.000075006 -0.000197137 0.000145649 40 1 -0.000162795 -0.000255358 -0.000013120 41 1 -0.000229635 0.000026100 -0.000014917 42 1 -0.000344502 0.000067570 -0.000327616 43 1 -0.000232265 0.000298494 -0.000474278 44 1 0.000137741 0.000081310 -0.000060734 45 1 -0.000216581 -0.000195253 -0.000024469 46 1 0.000203906 -0.000027328 -0.000119390 47 1 -0.000070046 0.000096965 -0.000273418 48 1 0.000198569 -0.000125027 -0.000381694 49 1 0.000119245 -0.000169047 -0.000011529 50 1 0.000074914 0.000001556 0.000025346 51 1 -0.000250708 0.000215261 0.000219844 52 1 -0.000157247 0.000083837 0.000010498 53 1 -0.000148716 -0.000006769 -0.000184662 ------------------------------------------------------------------- Cartesian Forces: Max 0.008104893 RMS 0.000864912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001666206 RMS 0.000384876 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 Update second derivatives using D2CorX and points 3 5 6 7 DE= -1.13D-03 DEPred=-1.95D-03 R= 5.79D-01 TightC=F SS= 1.41D+00 RLast= 3.26D-01 DXNew= 1.0607D-01 9.7863D-01 Trust test= 5.79D-01 RLast= 3.26D-01 DXMaxT set to 1.06D-01 ITU= 1 -1 -1 0 -1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00189 0.00230 0.00236 0.00294 0.00370 Eigenvalues --- 0.00449 0.00511 0.00592 0.00771 0.00930 Eigenvalues --- 0.00982 0.01212 0.01476 0.01641 0.01764 Eigenvalues --- 0.02163 0.02397 0.02832 0.02851 0.03324 Eigenvalues --- 0.03484 0.03732 0.03929 0.04001 0.04095 Eigenvalues --- 0.04210 0.04309 0.04333 0.04619 0.04719 Eigenvalues --- 0.04769 0.04853 0.04981 0.04998 0.05134 Eigenvalues --- 0.05147 0.05190 0.05285 0.05375 0.05439 Eigenvalues --- 0.05486 0.05568 0.05596 0.05632 0.05749 Eigenvalues --- 0.05816 0.05921 0.06053 0.06326 0.06435 Eigenvalues --- 0.06576 0.07054 0.07138 0.07239 0.07593 Eigenvalues --- 0.08053 0.08105 0.08195 0.08316 0.08329 Eigenvalues --- 0.08535 0.08654 0.09281 0.09542 0.09598 Eigenvalues --- 0.09850 0.10162 0.10612 0.10682 0.10896 Eigenvalues --- 0.10935 0.10993 0.11458 0.11906 0.12185 Eigenvalues --- 0.12518 0.14553 0.15098 0.15598 0.15648 Eigenvalues --- 0.15917 0.15959 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16030 0.16060 0.16331 0.17045 Eigenvalues --- 0.18214 0.19799 0.20183 0.20346 0.20845 Eigenvalues --- 0.20972 0.21528 0.22246 0.23286 0.23962 Eigenvalues --- 0.24231 0.24782 0.25028 0.25556 0.25708 Eigenvalues --- 0.26560 0.26631 0.26690 0.27143 0.27319 Eigenvalues --- 0.27498 0.27966 0.28368 0.28710 0.28809 Eigenvalues --- 0.28859 0.29855 0.30043 0.30251 0.32172 Eigenvalues --- 0.32709 0.33490 0.33609 0.33771 0.33826 Eigenvalues --- 0.33832 0.33847 0.33950 0.33988 0.34032 Eigenvalues --- 0.34047 0.34048 0.34054 0.34067 0.34084 Eigenvalues --- 0.34105 0.34135 0.34170 0.34197 0.34290 Eigenvalues --- 0.34306 0.34338 0.34355 0.34393 0.34479 Eigenvalues --- 0.34524 0.34817 0.34991 0.35075 0.35981 Eigenvalues --- 0.38117 0.54011 0.86035 RFO step: Lambda=-1.10369269D-03 EMin= 1.88964224D-03 Quartic linear search produced a step of -0.21278. Iteration 1 RMS(Cart)= 0.05806937 RMS(Int)= 0.00227065 Iteration 2 RMS(Cart)= 0.00363241 RMS(Int)= 0.00038452 Iteration 3 RMS(Cart)= 0.00000572 RMS(Int)= 0.00038451 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00038451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94126 0.00080 0.00039 -0.00486 -0.00450 2.93675 R2 2.93577 0.00026 0.00043 -0.00534 -0.00491 2.93086 R3 2.06639 -0.00012 -0.00039 0.00214 0.00176 2.06815 R4 2.06401 -0.00008 0.00007 -0.00071 -0.00064 2.06337 R5 2.86453 0.00007 0.00041 -0.00201 -0.00162 2.86291 R6 2.05987 -0.00018 -0.00015 0.00087 0.00072 2.06058 R7 2.07018 0.00022 -0.00006 -0.00022 -0.00028 2.06989 R8 2.96994 0.00048 0.00150 -0.00578 -0.00431 2.96563 R9 2.95902 0.00088 0.00127 -0.00845 -0.00717 2.95185 R10 2.07233 -0.00009 -0.00016 0.00098 0.00082 2.07315 R11 2.88904 0.00007 0.00019 -0.00199 -0.00180 2.88724 R12 2.53270 0.00094 -0.00023 0.00304 0.00276 2.53547 R13 2.92790 -0.00076 0.00001 -0.00101 -0.00100 2.92690 R14 2.89863 0.00023 0.00034 -0.00043 -0.00009 2.89855 R15 2.92118 0.00145 0.00102 -0.00396 -0.00289 2.91829 R16 2.06690 -0.00030 -0.00042 0.00132 0.00090 2.06781 R17 2.07112 -0.00037 -0.00002 0.00109 0.00107 2.07218 R18 2.31856 0.00046 0.00012 0.00200 0.00212 2.32068 R19 2.94746 0.00167 0.00191 -0.00324 -0.00134 2.94612 R20 2.05392 -0.00049 -0.00034 0.00270 0.00236 2.05629 R21 2.83115 0.00023 -0.00055 0.00022 -0.00033 2.83082 R22 2.97667 -0.00004 0.00187 -0.00825 -0.00636 2.97031 R23 2.06322 0.00013 0.00011 -0.00157 -0.00145 2.06177 R24 2.06499 -0.00021 -0.00058 0.00338 0.00280 2.06779 R25 2.99360 0.00000 0.00057 -0.00717 -0.00655 2.98705 R26 2.97453 -0.00079 0.00125 -0.01105 -0.00968 2.96485 R27 2.06646 -0.00006 -0.00015 0.00160 0.00146 2.06791 R28 2.91039 -0.00022 0.00036 -0.00074 -0.00046 2.90993 R29 2.95077 -0.00087 0.00017 -0.00149 -0.00132 2.94945 R30 2.92424 -0.00059 -0.00001 0.00025 0.00032 2.92456 R31 3.56795 -0.00029 0.00141 -0.01518 -0.01442 3.55353 R32 3.56881 0.00109 0.00040 0.00505 0.00479 3.57360 R33 2.89725 0.00049 -0.00018 0.00089 0.00071 2.89796 R34 2.06638 -0.00013 -0.00014 0.00141 0.00128 2.06765 R35 2.07388 0.00016 -0.00017 0.00014 -0.00004 2.07384 R36 2.90403 0.00021 0.00024 -0.00002 0.00009 2.90412 R37 2.06871 0.00008 -0.00002 -0.00067 -0.00068 2.06803 R38 2.07057 0.00000 -0.00001 0.00007 0.00006 2.07062 R39 2.05689 -0.00007 -0.00064 0.00247 0.00182 2.05871 R40 2.07060 -0.00029 -0.00015 0.00084 0.00069 2.07129 R41 2.07193 -0.00010 -0.00011 0.00044 0.00032 2.07225 R42 2.05760 0.00000 0.00002 -0.00026 -0.00025 2.05735 R43 2.06097 -0.00053 -0.00046 0.00321 0.00275 2.06372 R44 3.45579 0.00049 0.00114 -0.00821 -0.00675 3.44904 R45 2.87095 0.00001 0.00031 -0.00305 -0.00194 2.86901 R46 2.06809 -0.00001 -0.00011 0.00010 -0.00001 2.06808 R47 2.06575 0.00001 -0.00005 0.00010 0.00004 2.06579 R48 3.45277 0.00051 0.00050 0.00131 0.00218 3.45495 R49 2.06537 -0.00015 0.00003 -0.00105 -0.00102 2.06435 R50 2.06779 0.00008 -0.00005 0.00032 0.00027 2.06806 R51 2.06249 0.00029 -0.00040 0.00191 0.00151 2.06400 R52 2.07007 -0.00012 -0.00015 0.00066 0.00051 2.07058 R53 2.06921 -0.00006 0.00009 -0.00006 0.00003 2.06924 R54 2.05593 -0.00029 -0.00011 0.00026 0.00015 2.05608 R55 2.07055 0.00012 -0.00010 0.00046 0.00035 2.07091 R56 2.07078 -0.00014 0.00006 -0.00036 -0.00030 2.07047 A1 1.83152 -0.00022 -0.00005 0.00159 0.00155 1.83307 A2 1.93874 0.00011 -0.00061 0.00165 0.00105 1.93979 A3 1.95941 0.00011 0.00039 -0.00375 -0.00339 1.95602 A4 1.92392 0.00016 -0.00041 0.00405 0.00362 1.92754 A5 1.95020 -0.00007 0.00028 -0.00379 -0.00350 1.94670 A6 1.86155 -0.00009 0.00036 0.00037 0.00074 1.86230 A7 1.79313 0.00020 0.00027 -0.00301 -0.00277 1.79036 A8 1.97727 0.00013 0.00023 -0.00091 -0.00070 1.97657 A9 1.93596 0.00004 0.00005 -0.00303 -0.00298 1.93298 A10 1.98561 -0.00024 -0.00093 0.01056 0.00964 1.99524 A11 1.92492 -0.00011 0.00067 -0.00626 -0.00559 1.91933 A12 1.84895 -0.00002 -0.00025 0.00210 0.00186 1.85080 A13 1.80200 -0.00034 0.00092 -0.00353 -0.00259 1.79941 A14 1.97310 0.00047 0.00107 -0.00218 -0.00106 1.97203 A15 1.92668 -0.00020 0.00069 -0.00327 -0.00262 1.92406 A16 1.99530 -0.00009 -0.00083 0.00190 0.00098 1.99628 A17 1.92835 -0.00009 -0.00054 0.00046 -0.00005 1.92830 A18 1.84039 0.00022 -0.00125 0.00620 0.00497 1.84537 A19 1.85496 -0.00044 0.00050 -0.00182 -0.00130 1.85366 A20 2.20212 0.00077 -0.00003 0.00087 0.00073 2.20285 A21 2.16184 -0.00021 -0.00059 0.00008 -0.00043 2.16140 A22 1.66370 0.00020 0.00004 -0.00260 -0.00261 1.66109 A23 1.92770 -0.00040 0.00128 -0.00813 -0.00681 1.92089 A24 1.99402 0.00043 -0.00064 0.00728 0.00663 2.00066 A25 1.97049 0.00000 0.00023 0.00063 0.00084 1.97134 A26 2.03877 -0.00027 -0.00028 -0.00171 -0.00195 2.03683 A27 1.86557 0.00004 -0.00046 0.00346 0.00298 1.86855 A28 2.12858 0.00053 0.00129 -0.00420 -0.00294 2.12564 A29 1.87766 0.00013 -0.00067 -0.00289 -0.00354 1.87412 A30 1.87458 0.00000 -0.00031 0.00752 0.00720 1.88177 A31 1.80127 -0.00019 -0.00079 0.00342 0.00258 1.80385 A32 1.89935 -0.00059 -0.00064 -0.00018 -0.00076 1.89859 A33 1.86709 0.00010 0.00122 -0.00450 -0.00327 1.86382 A34 2.05783 -0.00042 0.00055 0.00646 0.00654 2.06438 A35 2.15981 0.00164 0.00263 0.00292 0.00532 2.16512 A36 2.02631 -0.00060 0.00231 0.00394 0.00577 2.03208 A37 2.06308 -0.00041 -0.00049 0.00299 0.00256 2.06564 A38 2.20480 0.00084 0.00095 -0.00497 -0.00415 2.20065 A39 2.00506 -0.00037 -0.00035 0.00251 0.00222 2.00728 A40 1.98020 0.00016 -0.00017 -0.00296 -0.00316 1.97704 A41 1.93092 0.00007 0.00006 -0.00081 -0.00077 1.93015 A42 1.91215 0.00005 -0.00037 0.00113 0.00075 1.91290 A43 1.91967 -0.00010 0.00085 -0.00625 -0.00544 1.91423 A44 1.86046 -0.00021 -0.00048 0.00692 0.00648 1.86694 A45 1.85495 0.00001 0.00010 0.00270 0.00280 1.85775 A46 1.97244 0.00012 0.00078 -0.00876 -0.00804 1.96440 A47 1.90224 -0.00063 0.00245 -0.00880 -0.00633 1.89592 A48 1.87017 0.00040 0.00071 -0.00375 -0.00300 1.86716 A49 1.96026 0.00040 -0.00290 0.01317 0.01036 1.97062 A50 1.86300 -0.00010 -0.00050 0.00548 0.00493 1.86793 A51 1.89161 -0.00018 -0.00054 0.00271 0.00205 1.89365 A52 1.90134 -0.00007 0.00020 -0.00296 -0.00274 1.89860 A53 2.02860 0.00019 0.00088 -0.00062 0.00020 2.02880 A54 1.73915 0.00032 0.00056 0.00153 0.00208 1.74123 A55 1.92145 -0.00011 -0.00036 -0.00230 -0.00267 1.91878 A56 1.97906 -0.00010 0.00049 -0.00408 -0.00359 1.97547 A57 1.89013 -0.00021 -0.00167 0.00866 0.00704 1.89718 A58 1.93505 -0.00009 -0.00050 0.00442 0.00360 1.93865 A59 1.93220 0.00024 -0.00097 0.00127 0.00072 1.93292 A60 1.96425 -0.00057 0.00283 -0.01711 -0.01363 1.95062 A61 1.93432 -0.00001 -0.00105 0.00385 0.00327 1.93759 A62 1.85324 0.00034 0.00055 0.00456 0.00548 1.85872 A63 1.84150 0.00010 -0.00084 0.00300 0.00050 1.84200 A64 1.98407 0.00000 -0.00115 0.00330 0.00224 1.98631 A65 1.90557 -0.00044 -0.00086 0.00560 0.00469 1.91026 A66 1.88966 -0.00006 -0.00021 0.00148 0.00127 1.89093 A67 1.92743 0.00030 0.00063 -0.00449 -0.00392 1.92351 A68 1.89599 0.00021 0.00095 -0.00213 -0.00118 1.89481 A69 1.85639 -0.00002 0.00074 -0.00422 -0.00347 1.85292 A70 1.96232 -0.00028 -0.00026 0.00181 0.00152 1.96384 A71 1.90854 0.00016 -0.00066 0.00185 0.00118 1.90971 A72 1.89971 0.00000 0.00004 0.00091 0.00099 1.90070 A73 1.93043 0.00011 -0.00027 -0.00056 -0.00079 1.92964 A74 1.90708 0.00004 0.00078 -0.00256 -0.00180 1.90528 A75 1.85227 -0.00001 0.00040 -0.00164 -0.00125 1.85103 A76 1.95800 0.00004 0.00060 -0.00466 -0.00407 1.95393 A77 1.92518 -0.00014 -0.00003 -0.00114 -0.00121 1.92397 A78 1.91860 -0.00001 -0.00079 0.00606 0.00530 1.92390 A79 1.88973 -0.00009 0.00017 -0.00194 -0.00180 1.88793 A80 1.90681 0.00011 -0.00030 0.00181 0.00154 1.90834 A81 1.86283 0.00008 0.00036 0.00001 0.00036 1.86319 A82 1.90670 -0.00011 0.00008 -0.00120 -0.00112 1.90557 A83 1.96968 -0.00057 -0.00100 0.00565 0.00465 1.97432 A84 1.93615 -0.00024 -0.00036 -0.00018 -0.00054 1.93561 A85 1.86115 0.00035 0.00040 -0.00095 -0.00055 1.86060 A86 1.88472 0.00021 0.00054 -0.00055 -0.00001 1.88471 A87 1.90217 0.00041 0.00044 -0.00303 -0.00259 1.89958 A88 1.71496 -0.00005 0.00105 -0.01773 -0.02067 1.69429 A89 1.86767 0.00003 -0.00016 -0.00188 -0.00284 1.86483 A90 1.86296 -0.00008 -0.00105 0.00155 0.00085 1.86381 A91 1.93225 0.00015 0.00063 -0.00379 -0.00297 1.92927 A92 1.95269 -0.00003 -0.00010 0.00065 0.00105 1.95374 A93 1.94252 -0.00006 -0.00008 0.00456 0.00433 1.94685 A94 1.90413 -0.00001 0.00072 -0.00131 -0.00068 1.90345 A95 1.86821 0.00007 -0.00066 0.00860 0.00679 1.87499 A96 1.94217 -0.00033 0.00029 -0.00194 -0.00145 1.94072 A97 1.95310 0.00016 0.00021 -0.00149 -0.00097 1.95213 A98 1.92840 0.00012 0.00033 -0.00307 -0.00246 1.92594 A99 1.86724 -0.00015 -0.00060 -0.00326 -0.00338 1.86386 A100 1.90322 0.00014 0.00038 0.00111 0.00138 1.90460 A101 1.72823 -0.00020 0.00014 0.00908 0.00490 1.73313 A102 1.99117 -0.00046 0.00032 -0.00239 -0.00207 1.98910 A103 1.92016 -0.00014 -0.00108 0.00389 0.00281 1.92297 A104 1.91514 0.00008 0.00019 0.00185 0.00204 1.91718 A105 1.87536 0.00029 0.00052 -0.00264 -0.00213 1.87323 A106 1.87635 0.00019 0.00021 -0.00109 -0.00088 1.87547 A107 1.88204 0.00008 -0.00016 0.00034 0.00017 1.88221 A108 1.97679 0.00052 -0.00051 0.00435 0.00383 1.98062 A109 1.92336 -0.00017 -0.00014 -0.00193 -0.00207 1.92129 A110 1.91171 -0.00030 -0.00014 0.00372 0.00358 1.91529 A111 1.89035 -0.00007 0.00097 -0.00698 -0.00601 1.88434 A112 1.88320 -0.00004 0.00006 -0.00006 -0.00001 1.88318 A113 1.87531 0.00004 -0.00023 0.00070 0.00047 1.87578 D1 -0.03782 0.00005 -0.00167 0.00391 0.00220 -0.03562 D2 -2.18757 0.00014 -0.00084 -0.00649 -0.00734 -2.19491 D3 2.01892 0.00005 -0.00072 -0.00644 -0.00715 2.01177 D4 -2.11663 -0.00007 -0.00084 -0.00272 -0.00359 -2.12022 D5 2.01681 0.00002 -0.00001 -0.01312 -0.01313 2.00368 D6 -0.05989 -0.00007 0.00012 -0.01306 -0.01294 -0.07283 D7 2.08386 -0.00011 -0.00114 -0.00180 -0.00297 2.08089 D8 -0.06589 -0.00002 -0.00031 -0.01220 -0.01251 -0.07840 D9 -2.14259 -0.00011 -0.00019 -0.01214 -0.01233 -2.15491 D10 -0.50530 -0.00025 0.00234 -0.00840 -0.00605 -0.51136 D11 1.65989 -0.00031 0.00257 -0.00969 -0.00720 1.65269 D12 -2.56663 0.00014 0.00215 -0.00548 -0.00338 -2.57001 D13 1.58343 -0.00016 0.00138 -0.00343 -0.00202 1.58141 D14 -2.53456 -0.00023 0.00160 -0.00473 -0.00317 -2.53773 D15 -0.47790 0.00023 0.00118 -0.00052 0.00066 -0.47725 D16 -2.63300 -0.00020 0.00175 -0.00273 -0.00096 -2.63396 D17 -0.46780 -0.00027 0.00197 -0.00402 -0.00210 -0.46991 D18 1.58886 0.00018 0.00155 0.00019 0.00172 1.59058 D19 0.59535 0.00021 0.00069 0.00143 0.00217 0.59751 D20 -2.17718 -0.00003 0.00112 0.00394 0.00510 -2.17208 D21 2.73950 0.00037 0.00064 0.00415 0.00480 2.74430 D22 -0.03302 0.00012 0.00106 0.00666 0.00773 -0.02529 D23 -1.46918 0.00011 0.00018 0.00943 0.00961 -1.45957 D24 2.04148 -0.00014 0.00060 0.01194 0.01254 2.05403 D25 0.82446 0.00061 -0.00201 0.00852 0.00650 0.83095 D26 -1.21518 0.00063 -0.00267 0.01141 0.00873 -1.20645 D27 2.96432 0.00059 -0.00257 0.00787 0.00531 2.96963 D28 -1.32610 0.00031 -0.00350 0.01258 0.00905 -1.31705 D29 2.91745 0.00033 -0.00415 0.01547 0.01128 2.92873 D30 0.81376 0.00029 -0.00406 0.01194 0.00786 0.82162 D31 2.88462 0.00015 -0.00096 0.00299 0.00201 2.88663 D32 0.84499 0.00017 -0.00161 0.00588 0.00424 0.84923 D33 -1.25870 0.00013 -0.00152 0.00234 0.00082 -1.25788 D34 -1.40787 0.00041 0.00020 0.01815 0.01828 -1.38959 D35 2.80372 0.00019 0.00098 0.01897 0.01992 2.82364 D36 0.79913 0.00000 0.00004 0.02189 0.02191 0.82104 D37 0.64726 0.00025 0.00160 0.01328 0.01480 0.66206 D38 -1.42434 0.00002 0.00238 0.01410 0.01644 -1.40790 D39 2.85426 -0.00016 0.00145 0.01702 0.01844 2.87269 D40 2.76885 0.00023 -0.00043 0.01934 0.01883 2.78768 D41 0.69725 0.00001 0.00035 0.02015 0.02047 0.71772 D42 -1.30734 -0.00018 -0.00059 0.02308 0.02247 -1.28487 D43 -0.88283 -0.00050 0.00110 -0.00712 -0.00606 -0.88888 D44 1.12172 -0.00085 0.00263 -0.01741 -0.01479 1.10692 D45 -2.98796 -0.00103 0.00194 -0.01343 -0.01149 -2.99945 D46 1.90044 0.00000 0.00083 -0.00934 -0.00858 1.89186 D47 -2.37820 -0.00035 0.00236 -0.01963 -0.01732 -2.39552 D48 -0.20469 -0.00053 0.00167 -0.01564 -0.01402 -0.21871 D49 3.01953 0.00007 0.00390 -0.02511 -0.02123 2.99830 D50 0.03973 -0.00033 0.00304 -0.02960 -0.02655 0.01318 D51 0.30811 -0.00022 0.00415 -0.02186 -0.01771 0.29040 D52 -2.67170 -0.00062 0.00330 -0.02636 -0.02303 -2.69472 D53 0.95887 -0.00009 0.00037 -0.00057 -0.00021 0.95866 D54 -1.14996 -0.00004 0.00027 0.00164 0.00190 -1.14805 D55 3.06529 -0.00010 0.00100 -0.00225 -0.00126 3.06403 D56 -0.88013 -0.00012 -0.00049 0.00662 0.00615 -0.87398 D57 -2.98895 -0.00007 -0.00059 0.00883 0.00827 -2.98069 D58 1.22629 -0.00013 0.00014 0.00493 0.00510 1.23139 D59 3.13775 0.00020 0.00008 0.00563 0.00569 -3.13975 D60 1.02892 0.00025 -0.00002 0.00784 0.00780 1.03673 D61 -1.03901 0.00019 0.00071 0.00394 0.00464 -1.03438 D62 -0.96063 -0.00017 0.00102 0.00725 0.00830 -0.95233 D63 -3.08123 -0.00031 0.00021 0.01467 0.01492 -3.06631 D64 1.14241 -0.00008 0.00066 0.01271 0.01341 1.15583 D65 0.95887 0.00022 0.00044 0.00784 0.00826 0.96712 D66 -1.16173 0.00007 -0.00036 0.01525 0.01487 -1.14686 D67 3.06191 0.00030 0.00009 0.01329 0.01337 3.07527 D68 -3.09857 0.00005 0.00013 0.01039 0.01050 -3.08807 D69 1.06402 -0.00010 -0.00067 0.01780 0.01711 1.08113 D70 -0.99552 0.00013 -0.00022 0.01584 0.01561 -0.97992 D71 -1.77173 0.00100 0.02390 0.04605 0.06999 -1.70174 D72 1.67925 -0.00123 -0.00336 -0.00580 -0.00923 1.67003 D73 0.33668 0.00135 0.02314 0.04241 0.06557 0.40225 D74 -2.49552 -0.00088 -0.00412 -0.00944 -0.01364 -2.50916 D75 2.31555 0.00114 0.02389 0.03887 0.06279 2.37834 D76 -0.51664 -0.00109 -0.00337 -0.01298 -0.01643 -0.53308 D77 -2.43491 0.00065 0.00477 -0.02533 -0.02060 -2.45551 D78 -0.25282 0.00059 0.00513 -0.03140 -0.02635 -0.27917 D79 1.77217 0.00063 0.00386 -0.02035 -0.01652 1.75565 D80 1.01098 -0.00157 -0.02188 -0.07673 -0.09861 0.91237 D81 -3.09011 -0.00162 -0.02152 -0.08281 -0.10436 3.08872 D82 -1.06512 -0.00158 -0.02278 -0.07176 -0.09452 -1.15965 D83 1.84925 0.00019 0.00176 0.00515 0.00687 1.85612 D84 -0.31782 0.00015 0.00072 0.01628 0.01698 -0.30084 D85 -2.35725 0.00006 0.00079 0.01280 0.01356 -2.34370 D86 -1.13521 -0.00019 0.00095 0.00072 0.00165 -1.13356 D87 2.98090 -0.00023 -0.00009 0.01185 0.01176 2.99266 D88 0.94146 -0.00031 -0.00003 0.00836 0.00834 0.94980 D89 -0.85937 -0.00021 -0.00450 0.01134 0.00690 -0.85247 D90 -3.05188 -0.00034 -0.00316 0.00726 0.00403 -3.04786 D91 1.18788 -0.00001 -0.00421 0.01070 0.00651 1.19439 D92 1.31380 -0.00007 -0.00388 0.00322 -0.00060 1.31319 D93 -0.87872 -0.00020 -0.00254 -0.00086 -0.00348 -0.88219 D94 -2.92214 0.00012 -0.00359 0.00258 -0.00099 -2.92313 D95 -2.96548 -0.00023 -0.00360 0.00701 0.00346 -2.96202 D96 1.12519 -0.00035 -0.00227 0.00293 0.00058 1.12578 D97 -0.91823 -0.00003 -0.00332 0.00637 0.00307 -0.91516 D98 1.03047 0.00036 0.00259 -0.00311 -0.00050 1.02997 D99 -1.21297 0.00023 0.00156 0.00156 0.00319 -1.20978 D100 2.94971 0.00065 0.00365 -0.00511 -0.00146 2.94826 D101 -3.09177 -0.00008 0.00417 -0.01133 -0.00712 -3.09889 D102 0.94798 -0.00020 0.00315 -0.00666 -0.00343 0.94455 D103 -1.17252 0.00022 0.00523 -0.01334 -0.00808 -1.18060 D104 -1.02099 -0.00014 0.00160 0.00291 0.00455 -1.01644 D105 3.01875 -0.00026 0.00057 0.00758 0.00825 3.02700 D106 0.89826 0.00016 0.00265 0.00090 0.00360 0.90185 D107 1.29842 -0.00014 -0.00501 0.01431 0.00932 1.30773 D108 -2.83048 -0.00004 -0.00738 0.02327 0.01658 -2.81390 D109 -0.77442 -0.00013 -0.00726 0.01684 0.00896 -0.76546 D110 -0.90115 -0.00010 -0.00576 0.02284 0.01712 -0.88403 D111 1.25314 -0.00001 -0.00812 0.03179 0.02439 1.27753 D112 -2.97398 -0.00010 -0.00801 0.02537 0.01676 -2.95722 D113 -2.95501 -0.00010 -0.00313 0.00659 0.00346 -2.95155 D114 -0.80072 0.00000 -0.00549 0.01554 0.01073 -0.78999 D115 1.25534 -0.00009 -0.00538 0.00912 0.00311 1.25844 D116 -3.14081 0.00035 -0.00119 0.00162 0.00048 -3.14033 D117 -1.03257 0.00017 -0.00060 -0.00478 -0.00536 -1.03793 D118 1.01697 0.00018 -0.00065 -0.00179 -0.00243 1.01454 D119 -0.96900 0.00032 -0.00054 -0.00484 -0.00534 -0.97434 D120 1.13924 0.00014 0.00006 -0.01124 -0.01118 1.12806 D121 -3.09440 0.00015 0.00000 -0.00826 -0.00825 -3.10266 D122 1.20368 -0.00002 -0.00127 -0.00562 -0.00685 1.19682 D123 -2.97127 -0.00020 -0.00067 -0.01202 -0.01270 -2.98397 D124 -0.92172 -0.00019 -0.00073 -0.00904 -0.00977 -0.93149 D125 -0.92083 -0.00006 -0.00199 -0.00057 -0.00256 -0.92338 D126 -2.98797 -0.00007 -0.00192 -0.00211 -0.00402 -2.99199 D127 1.15488 -0.00001 -0.00149 -0.00211 -0.00360 1.15128 D128 -2.93857 -0.00012 -0.00273 0.00361 0.00088 -2.93769 D129 1.27747 -0.00013 -0.00266 0.00208 -0.00059 1.27688 D130 -0.86286 -0.00007 -0.00224 0.00207 -0.00017 -0.86303 D131 1.20666 0.00023 -0.00140 0.00301 0.00161 1.20827 D132 -0.86048 0.00022 -0.00132 0.00147 0.00014 -0.86034 D133 -3.00081 0.00028 -0.00090 0.00146 0.00056 -3.00025 D134 0.88572 0.00030 0.00490 -0.02689 -0.02197 0.86375 D135 3.04629 0.00036 0.00427 -0.02615 -0.02191 3.02438 D136 -1.22276 0.00007 0.00458 -0.02737 -0.02283 -1.24559 D137 -1.26734 0.00007 0.00723 -0.03437 -0.02780 -1.29514 D138 0.89322 0.00013 0.00660 -0.03363 -0.02774 0.86549 D139 2.90736 -0.00016 0.00691 -0.03485 -0.02866 2.87870 D140 3.02443 -0.00023 0.00843 -0.04228 -0.03302 2.99141 D141 -1.09819 -0.00017 0.00779 -0.04153 -0.03296 -1.13115 D142 0.91595 -0.00046 0.00811 -0.04275 -0.03388 0.88207 D143 2.38883 0.00006 -0.00289 0.11555 0.11225 2.50107 D144 -1.73965 0.00010 -0.00494 0.12483 0.11970 -1.61995 D145 0.25913 0.00055 -0.00524 0.13365 0.12798 0.38711 D146 -1.93789 -0.00063 0.00579 -0.13341 -0.12781 -2.06570 D147 2.22518 -0.00041 0.00434 -0.13174 -0.12775 2.09743 D148 0.17100 -0.00060 0.00567 -0.13968 -0.13430 0.03670 D149 -0.92114 -0.00029 -0.00061 0.00768 0.00700 -0.91414 D150 1.23025 -0.00023 -0.00160 0.00955 0.00789 1.23815 D151 -3.03659 -0.00015 -0.00146 0.00911 0.00760 -3.02900 D152 -3.06979 0.00005 0.00087 0.00137 0.00221 -3.06758 D153 -0.91839 0.00012 -0.00013 0.00324 0.00310 -0.91529 D154 1.09795 0.00019 0.00002 0.00279 0.00281 1.10075 D155 1.18378 -0.00021 -0.00095 0.01020 0.00925 1.19303 D156 -2.94801 -0.00015 -0.00194 0.01207 0.01014 -2.93787 D157 -0.93167 -0.00008 -0.00180 0.01163 0.00984 -0.92183 D158 0.96344 0.00000 -0.00128 0.00876 0.00742 0.97085 D159 -1.16515 0.00020 -0.00175 0.01452 0.01276 -1.15239 D160 3.09556 0.00010 -0.00210 0.01461 0.01249 3.10806 D161 -1.17566 -0.00008 -0.00006 0.00549 0.00539 -1.17027 D162 2.97893 0.00012 -0.00052 0.01125 0.01073 2.98967 D163 0.95646 0.00001 -0.00088 0.01134 0.01047 0.96693 D164 3.07466 -0.00016 -0.00086 0.00933 0.00842 3.08308 D165 0.94607 0.00004 -0.00132 0.01509 0.01376 0.95984 D166 -1.07640 -0.00006 -0.00168 0.01518 0.01350 -1.06290 D167 -0.71795 -0.00043 0.00292 -0.08239 -0.07869 -0.79664 D168 -2.81117 -0.00037 0.00368 -0.08298 -0.07888 -2.89005 D169 1.40172 -0.00039 0.00309 -0.08024 -0.07694 1.32478 D170 0.90424 0.00006 0.00050 -0.00884 -0.00873 0.89551 D171 -1.20436 0.00007 0.00034 -0.00941 -0.00919 -1.21354 D172 2.94465 0.00001 -0.00051 -0.00838 -0.00923 2.93542 D173 2.93894 -0.00003 -0.00093 -0.00776 -0.00885 2.93009 D174 0.83034 -0.00003 -0.00108 -0.00832 -0.00930 0.82104 D175 -1.30383 -0.00008 -0.00193 -0.00730 -0.00935 -1.31318 D176 -1.20894 -0.00011 -0.00012 -0.00570 -0.00582 -1.21476 D177 2.96565 -0.00010 -0.00028 -0.00627 -0.00628 2.95937 D178 0.83147 -0.00016 -0.00113 -0.00524 -0.00632 0.82515 D179 -0.65884 0.00039 -0.00431 0.09906 0.09492 -0.56392 D180 1.45847 0.00010 -0.00417 0.10026 0.09595 1.55442 D181 -2.75509 0.00025 -0.00389 0.09797 0.09426 -2.66083 Item Value Threshold Converged? Maximum Force 0.001666 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.386127 0.001800 NO RMS Displacement 0.058407 0.001200 NO Predicted change in Energy=-7.539582D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288971 0.424699 1.742026 2 6 0 2.510724 -0.919863 1.702106 3 6 0 3.643952 0.727917 0.263013 4 6 0 2.451764 -1.223077 0.218942 5 6 0 3.758971 -0.701124 -0.375312 6 6 0 2.605576 1.663777 -0.434091 7 6 0 1.260299 1.128738 -0.971501 8 8 0 1.177304 0.858420 -2.166556 9 6 0 1.342036 -1.449752 -0.500300 10 1 0 1.433104 -1.521214 -1.582266 11 6 0 -0.063651 -1.432698 0.017166 12 6 0 -0.874077 -0.161663 -0.428142 13 6 0 -0.080250 1.182029 -0.177379 14 6 0 -2.273416 -0.185717 0.280957 15 6 0 -2.146977 0.198083 1.774879 16 6 0 -1.341590 1.480141 2.018609 17 6 0 0.034293 1.449886 1.334680 18 6 0 -0.741174 2.422136 -0.856607 19 1 0 -1.030589 -0.244573 -1.508006 20 16 0 -3.488609 0.943311 -0.604867 21 6 0 -4.969196 -0.100216 -0.381054 22 6 0 -4.562023 -1.521516 -0.726151 23 16 0 -3.054181 -1.907416 0.233070 24 6 0 5.007879 -1.431167 0.178033 25 6 0 3.873013 -0.710695 -1.904883 26 1 0 4.199231 0.336216 2.343145 27 1 0 2.697213 1.228282 2.185086 28 1 0 1.536384 -0.867841 2.188887 29 1 0 3.067670 -1.706256 2.222842 30 1 0 4.605086 1.253484 0.203441 31 1 0 3.086357 2.079157 -1.324967 32 1 0 2.406785 2.505434 0.240092 33 1 0 -0.072921 -1.511697 1.105304 34 1 0 -0.604756 -2.305218 -0.361320 35 1 0 -3.145277 0.289772 2.213242 36 1 0 -1.655936 -0.628818 2.303522 37 1 0 -1.920962 2.343976 1.678428 38 1 0 -1.204143 1.613275 3.097497 39 1 0 0.633202 0.674143 1.810469 40 1 0 0.549394 2.400769 1.513223 41 1 0 -0.042507 3.266653 -0.822471 42 1 0 -1.650363 2.750083 -0.355503 43 1 0 -0.970577 2.216405 -1.904307 44 1 0 -5.732812 0.283771 -1.064513 45 1 0 -5.338887 -0.026424 0.645057 46 1 0 -4.369307 -1.628404 -1.796100 47 1 0 -5.323075 -2.247810 -0.424589 48 1 0 5.040139 -1.491017 1.268136 49 1 0 5.920209 -0.919278 -0.147844 50 1 0 5.041495 -2.455194 -0.208303 51 1 0 3.068372 -0.173786 -2.402971 52 1 0 3.871642 -1.741865 -2.275868 53 1 0 4.821287 -0.253222 -2.208099 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4968372 0.1487484 0.1425451 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2533.1611068205 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2533.0796190745 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= 0.999985 0.005394 0.001020 0.000927 Ang= 0.64 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26320332. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 2939. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 2916 1170. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2939. Iteration 1 A^-1*A deviation from orthogonality is 1.70D-15 for 2947 1874. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88112171 A.U. after 11 cycles NFock= 11 Conv=0.52D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000628061 0.002368895 -0.001886221 2 6 -0.002517107 0.000532745 -0.000359074 3 6 0.000644798 0.002074261 -0.000517056 4 6 -0.000657199 -0.003845105 0.000315244 5 6 0.000118554 0.000614458 0.000488465 6 6 0.002894532 0.000475794 0.002341687 7 6 -0.001298743 -0.001808490 0.002398082 8 8 0.004374986 0.000673467 -0.001022772 9 6 -0.002308196 0.001193425 -0.000387255 10 1 -0.001378834 0.000238730 -0.002383232 11 6 -0.001343060 0.000458772 0.000327928 12 6 -0.001820248 -0.000640851 0.001524818 13 6 0.000899663 -0.000224508 0.000149819 14 6 0.003417323 0.000702061 -0.000972068 15 6 -0.000432622 0.001224675 -0.000469442 16 6 0.001238382 0.000201389 0.000101650 17 6 0.000435500 -0.000245300 -0.000592956 18 6 0.000409602 0.000309386 0.000856000 19 1 0.000655912 0.000038130 -0.000800228 20 16 0.000078632 0.001993167 0.000756347 21 6 0.001207698 -0.000591569 0.000108790 22 6 -0.000243547 -0.001403811 -0.000963436 23 16 -0.002071306 -0.000747530 0.000659011 24 6 -0.000639698 0.000055361 -0.000383767 25 6 -0.000617789 -0.000570407 0.000850152 26 1 0.000473510 -0.000634181 0.000161390 27 1 0.000105528 0.000587917 -0.000090246 28 1 -0.001311791 0.000000557 0.000894503 29 1 -0.000246192 -0.000094110 -0.000648072 30 1 0.000246290 -0.000500289 0.000318816 31 1 0.000271292 -0.000588062 -0.000278082 32 1 -0.000846487 0.000046437 -0.000208302 33 1 -0.000722349 0.000176848 -0.000541332 34 1 0.000911006 0.000908561 -0.000005236 35 1 -0.000583341 -0.000623669 0.000674261 36 1 -0.000315220 -0.000459928 0.000334450 37 1 0.000266451 -0.000150680 0.000226151 38 1 -0.000213456 -0.000256282 -0.000174021 39 1 0.001628874 -0.000793329 0.000640877 40 1 -0.000121838 -0.000629697 0.000248621 41 1 0.000074353 -0.000170030 0.000187067 42 1 -0.000726459 -0.000256878 -0.000708927 43 1 -0.000432567 0.000678787 -0.000658819 44 1 -0.000046822 -0.000053413 -0.000258686 45 1 -0.000372916 -0.000292847 -0.000219061 46 1 0.000156834 -0.000149270 0.000094294 47 1 0.000158006 -0.000139578 0.000036283 48 1 0.000049029 -0.000271208 0.000418181 49 1 0.000263960 -0.000509992 0.000140795 50 1 0.000098757 -0.000053470 0.000135509 51 1 0.000107875 0.000444263 -0.000498428 52 1 -0.000337644 0.000468665 -0.000039916 53 1 -0.000209974 0.000237735 -0.000322554 ------------------------------------------------------------------- Cartesian Forces: Max 0.004374986 RMS 0.001005447 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005211487 RMS 0.000855436 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 6 7 8 DE= -4.86D-05 DEPred=-7.54D-04 R= 6.44D-02 Trust test= 6.44D-02 RLast= 4.58D-01 DXMaxT set to 5.30D-02 ITU= -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00126 0.00230 0.00234 0.00293 0.00372 Eigenvalues --- 0.00475 0.00579 0.00667 0.00805 0.00945 Eigenvalues --- 0.01198 0.01458 0.01590 0.01750 0.01848 Eigenvalues --- 0.02176 0.02497 0.02832 0.02894 0.03373 Eigenvalues --- 0.03540 0.03809 0.03961 0.04060 0.04190 Eigenvalues --- 0.04277 0.04305 0.04458 0.04669 0.04693 Eigenvalues --- 0.04790 0.04852 0.04886 0.04988 0.05125 Eigenvalues --- 0.05150 0.05169 0.05245 0.05364 0.05433 Eigenvalues --- 0.05492 0.05569 0.05632 0.05656 0.05796 Eigenvalues --- 0.05812 0.05913 0.06054 0.06315 0.06422 Eigenvalues --- 0.06570 0.06931 0.07106 0.07266 0.07630 Eigenvalues --- 0.07846 0.08030 0.08150 0.08303 0.08342 Eigenvalues --- 0.08533 0.08894 0.09308 0.09496 0.09567 Eigenvalues --- 0.09927 0.10224 0.10601 0.10663 0.10891 Eigenvalues --- 0.10969 0.11049 0.11677 0.12120 0.12188 Eigenvalues --- 0.12458 0.14532 0.14697 0.15585 0.15728 Eigenvalues --- 0.15923 0.15988 0.15997 0.16000 0.16000 Eigenvalues --- 0.16008 0.16034 0.16112 0.16219 0.17112 Eigenvalues --- 0.18200 0.19676 0.20242 0.20323 0.20771 Eigenvalues --- 0.21020 0.21550 0.22169 0.23681 0.24178 Eigenvalues --- 0.24444 0.24732 0.25209 0.25647 0.25901 Eigenvalues --- 0.26514 0.26654 0.26698 0.27260 0.27457 Eigenvalues --- 0.27535 0.28224 0.28464 0.28728 0.28806 Eigenvalues --- 0.29095 0.29974 0.30085 0.30387 0.31744 Eigenvalues --- 0.33008 0.33533 0.33630 0.33778 0.33815 Eigenvalues --- 0.33831 0.33849 0.33982 0.34004 0.34035 Eigenvalues --- 0.34046 0.34050 0.34066 0.34069 0.34093 Eigenvalues --- 0.34113 0.34143 0.34191 0.34211 0.34292 Eigenvalues --- 0.34334 0.34343 0.34356 0.34393 0.34449 Eigenvalues --- 0.34532 0.34866 0.35010 0.35306 0.35800 Eigenvalues --- 0.41673 0.54054 0.85976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-5.46006565D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.51345 0.48655 Iteration 1 RMS(Cart)= 0.08376084 RMS(Int)= 0.00614708 Iteration 2 RMS(Cart)= 0.01229673 RMS(Int)= 0.00096084 Iteration 3 RMS(Cart)= 0.00014510 RMS(Int)= 0.00095681 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00095681 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93675 0.00235 0.00219 0.00258 0.00479 2.94154 R2 2.93086 0.00217 0.00239 -0.00214 0.00030 2.93116 R3 2.06815 -0.00079 -0.00085 0.00159 0.00073 2.06888 R4 2.06337 0.00007 0.00031 -0.00125 -0.00094 2.06243 R5 2.86291 0.00038 0.00079 -0.00194 -0.00119 2.86172 R6 2.06058 -0.00105 -0.00035 -0.00011 -0.00046 2.06012 R7 2.06989 0.00039 0.00014 0.00052 0.00066 2.07056 R8 2.96563 0.00362 0.00210 -0.00074 0.00137 2.96701 R9 2.95185 0.00482 0.00349 -0.00073 0.00276 2.95462 R10 2.07315 -0.00030 -0.00040 0.00068 0.00028 2.07343 R11 2.88724 0.00219 0.00088 -0.00185 -0.00096 2.88628 R12 2.53547 -0.00102 -0.00134 0.00265 0.00132 2.53678 R13 2.92690 -0.00038 0.00049 -0.00340 -0.00291 2.92398 R14 2.89855 -0.00020 0.00004 -0.00119 -0.00115 2.89740 R15 2.91829 0.00147 0.00140 0.00009 0.00147 2.91977 R16 2.06781 -0.00034 -0.00044 0.00045 0.00001 2.06781 R17 2.07218 -0.00051 -0.00052 0.00053 0.00001 2.07220 R18 2.32068 -0.00180 -0.00103 -0.00042 -0.00145 2.31923 R19 2.94612 0.00039 0.00065 -0.00153 -0.00093 2.94519 R20 2.05629 -0.00231 -0.00115 -0.00002 -0.00117 2.05512 R21 2.83082 0.00075 0.00016 0.00056 0.00077 2.83159 R22 2.97031 0.00521 0.00310 -0.00708 -0.00399 2.96632 R23 2.06177 0.00065 0.00071 -0.00130 -0.00059 2.06118 R24 2.06779 -0.00126 -0.00136 0.00274 0.00137 2.06917 R25 2.98705 0.00206 0.00319 -0.00916 -0.00596 2.98109 R26 2.96485 0.00142 0.00471 -0.01902 -0.01399 2.95086 R27 2.06791 -0.00071 -0.00071 0.00024 -0.00047 2.06744 R28 2.90993 -0.00049 0.00022 -0.00043 -0.00044 2.90949 R29 2.94945 -0.00086 0.00064 -0.00490 -0.00426 2.94519 R30 2.92456 -0.00103 -0.00016 -0.00313 -0.00305 2.92151 R31 3.55353 -0.00035 0.00701 -0.02394 -0.01849 3.53504 R32 3.57360 0.00228 -0.00233 0.01323 0.00929 3.58289 R33 2.89796 0.00001 -0.00034 0.00383 0.00345 2.90140 R34 2.06765 -0.00025 -0.00062 0.00071 0.00009 2.06774 R35 2.07384 0.00001 0.00002 0.00040 0.00042 2.07426 R36 2.90412 -0.00030 -0.00004 0.00295 0.00259 2.90670 R37 2.06803 0.00034 0.00033 -0.00029 0.00004 2.06807 R38 2.07062 0.00002 -0.00003 -0.00010 -0.00013 2.07049 R39 2.05871 -0.00192 -0.00089 0.00156 0.00068 2.05939 R40 2.07129 -0.00054 -0.00033 0.00009 -0.00024 2.07104 R41 2.07225 -0.00006 -0.00016 0.00023 0.00007 2.07233 R42 2.05735 0.00021 0.00012 -0.00047 -0.00035 2.05701 R43 2.06372 -0.00089 -0.00134 0.00207 0.00073 2.06445 R44 3.44904 0.00133 0.00329 -0.00675 -0.00275 3.44628 R45 2.86901 0.00074 0.00094 0.00114 0.00398 2.87299 R46 2.06808 -0.00009 0.00000 0.00019 0.00019 2.06827 R47 2.06579 0.00016 -0.00002 0.00002 0.00000 2.06579 R48 3.45495 0.00152 -0.00106 0.01198 0.01189 3.46684 R49 2.06435 0.00010 0.00049 -0.00176 -0.00126 2.06309 R50 2.06806 0.00002 -0.00013 0.00061 0.00049 2.06854 R51 2.06400 -0.00048 -0.00074 0.00247 0.00173 2.06573 R52 2.07058 -0.00028 -0.00025 0.00038 0.00013 2.07071 R53 2.06924 -0.00002 -0.00002 -0.00055 -0.00056 2.06868 R54 2.05608 -0.00033 -0.00007 0.00018 0.00010 2.05618 R55 2.07091 0.00010 -0.00017 0.00082 0.00065 2.07155 R56 2.07047 -0.00002 0.00015 -0.00081 -0.00067 2.06981 A1 1.83307 0.00014 -0.00075 0.00130 0.00057 1.83363 A2 1.93979 -0.00024 -0.00051 0.00307 0.00254 1.94233 A3 1.95602 0.00044 0.00165 -0.00161 0.00005 1.95607 A4 1.92754 0.00008 -0.00176 0.00400 0.00223 1.92977 A5 1.94670 -0.00024 0.00170 -0.00569 -0.00400 1.94270 A6 1.86230 -0.00017 -0.00036 -0.00093 -0.00129 1.86100 A7 1.79036 0.00062 0.00135 -0.00282 -0.00153 1.78883 A8 1.97657 0.00016 0.00034 0.00467 0.00504 1.98161 A9 1.93298 0.00031 0.00145 -0.00270 -0.00126 1.93172 A10 1.99524 -0.00068 -0.00469 0.00811 0.00343 1.99867 A11 1.91933 -0.00006 0.00272 -0.00771 -0.00497 1.91436 A12 1.85080 -0.00031 -0.00090 -0.00015 -0.00106 1.84974 A13 1.79941 -0.00126 0.00126 -0.01097 -0.00978 1.78963 A14 1.97203 0.00132 0.00052 0.00658 0.00709 1.97913 A15 1.92406 -0.00011 0.00127 -0.00670 -0.00546 1.91860 A16 1.99628 0.00069 -0.00048 0.01419 0.01375 2.01003 A17 1.92830 0.00039 0.00002 -0.00392 -0.00395 1.92435 A18 1.84537 -0.00100 -0.00242 0.00005 -0.00234 1.84303 A19 1.85366 -0.00068 0.00063 -0.00962 -0.00901 1.84464 A20 2.20285 0.00191 -0.00035 0.00988 0.00965 2.21250 A21 2.16140 -0.00122 0.00021 -0.00008 0.00004 2.16144 A22 1.66109 0.00042 0.00127 -0.00034 0.00089 1.66199 A23 1.92089 0.00050 0.00331 -0.01637 -0.01307 1.90782 A24 2.00066 -0.00023 -0.00323 0.01657 0.01335 2.01401 A25 1.97134 -0.00035 -0.00041 -0.00230 -0.00271 1.96862 A26 2.03683 0.00033 0.00095 -0.00221 -0.00131 2.03551 A27 1.86855 -0.00055 -0.00145 0.00327 0.00186 1.87041 A28 2.12564 0.00078 0.00143 0.00978 0.01115 2.13679 A29 1.87412 0.00068 0.00172 0.00057 0.00230 1.87642 A30 1.88177 -0.00107 -0.00350 -0.00168 -0.00517 1.87660 A31 1.80385 -0.00110 -0.00125 -0.00017 -0.00144 1.80240 A32 1.89859 0.00048 0.00037 -0.00565 -0.00526 1.89334 A33 1.86382 0.00022 0.00159 -0.00431 -0.00273 1.86108 A34 2.06438 -0.00055 -0.00318 0.00250 -0.00032 2.06405 A35 2.16512 0.00277 -0.00259 0.00574 0.00322 2.16834 A36 2.03208 -0.00230 -0.00281 -0.00738 -0.00978 2.02229 A37 2.06564 -0.00142 -0.00125 -0.00110 -0.00247 2.06317 A38 2.20065 0.00305 0.00202 0.00181 0.00408 2.20473 A39 2.00728 -0.00170 -0.00108 -0.00057 -0.00177 2.00552 A40 1.97704 0.00128 0.00154 -0.00697 -0.00551 1.97153 A41 1.93015 -0.00040 0.00038 0.00172 0.00218 1.93233 A42 1.91290 -0.00057 -0.00037 0.00554 0.00512 1.91802 A43 1.91423 -0.00010 0.00265 -0.00350 -0.00083 1.91340 A44 1.86694 -0.00038 -0.00315 0.00060 -0.00252 1.86442 A45 1.85775 0.00009 -0.00136 0.00327 0.00188 1.85963 A46 1.96440 0.00063 0.00391 -0.00620 -0.00255 1.96185 A47 1.89592 0.00064 0.00308 -0.01516 -0.01205 1.88387 A48 1.86716 0.00039 0.00146 0.00333 0.00485 1.87201 A49 1.97062 -0.00127 -0.00504 0.00814 0.00341 1.97403 A50 1.86793 -0.00002 -0.00240 0.00908 0.00667 1.87461 A51 1.89365 -0.00035 -0.00100 0.00140 0.00021 1.89387 A52 1.89860 -0.00048 0.00133 0.00054 0.00192 1.90052 A53 2.02880 0.00139 -0.00010 0.00783 0.00758 2.03638 A54 1.74123 -0.00053 -0.00101 -0.00238 -0.00336 1.73786 A55 1.91878 -0.00024 0.00130 -0.00489 -0.00361 1.91517 A56 1.97547 0.00098 0.00175 -0.00753 -0.00582 1.96965 A57 1.89718 -0.00106 -0.00343 0.00643 0.00310 1.90028 A58 1.93865 0.00044 -0.00175 -0.00156 -0.00405 1.93460 A59 1.93292 0.00002 -0.00035 0.00739 0.00821 1.94113 A60 1.95062 0.00002 0.00663 -0.02090 -0.01259 1.93803 A61 1.93759 -0.00054 -0.00159 0.00819 0.00763 1.94522 A62 1.85872 -0.00001 -0.00267 0.01377 0.01183 1.87055 A63 1.84200 0.00004 -0.00024 -0.00708 -0.01136 1.83065 A64 1.98631 -0.00018 -0.00109 -0.00190 -0.00251 1.98380 A65 1.91026 -0.00051 -0.00228 0.00046 -0.00207 1.90819 A66 1.89093 -0.00041 -0.00062 0.00076 0.00010 1.89103 A67 1.92351 0.00015 0.00191 -0.00028 0.00146 1.92497 A68 1.89481 0.00100 0.00057 0.00510 0.00556 1.90038 A69 1.85292 -0.00003 0.00169 -0.00428 -0.00252 1.85040 A70 1.96384 0.00015 -0.00074 0.00157 0.00075 1.96459 A71 1.90971 -0.00003 -0.00057 0.00210 0.00151 1.91122 A72 1.90070 -0.00028 -0.00048 0.00032 -0.00009 1.90060 A73 1.92964 -0.00026 0.00039 -0.00044 0.00007 1.92970 A74 1.90528 0.00031 0.00087 -0.00293 -0.00213 1.90315 A75 1.85103 0.00011 0.00061 -0.00077 -0.00017 1.85085 A76 1.95393 0.00036 0.00198 -0.00559 -0.00356 1.95037 A77 1.92397 -0.00014 0.00059 -0.00347 -0.00295 1.92102 A78 1.92390 -0.00030 -0.00258 0.00639 0.00384 1.92774 A79 1.88793 0.00017 0.00088 -0.00223 -0.00143 1.88650 A80 1.90834 -0.00027 -0.00075 0.00380 0.00309 1.91143 A81 1.86319 0.00018 -0.00018 0.00131 0.00115 1.86434 A82 1.90557 0.00069 0.00055 -0.00192 -0.00138 1.90420 A83 1.97432 -0.00134 -0.00226 0.00181 -0.00045 1.97388 A84 1.93561 -0.00056 0.00026 -0.00259 -0.00233 1.93328 A85 1.86060 0.00048 0.00027 0.00289 0.00316 1.86376 A86 1.88471 0.00001 0.00001 0.00116 0.00116 1.88587 A87 1.89958 0.00081 0.00126 -0.00114 0.00012 1.89971 A88 1.69429 0.00028 0.01006 -0.04758 -0.04709 1.64720 A89 1.86483 0.00005 0.00138 -0.00705 -0.00725 1.85759 A90 1.86381 0.00019 -0.00041 0.00377 0.00411 1.86792 A91 1.92927 0.00016 0.00145 -0.00304 -0.00130 1.92797 A92 1.95374 -0.00003 -0.00051 0.00473 0.00573 1.95947 A93 1.94685 -0.00036 -0.00211 0.00226 -0.00065 1.94620 A94 1.90345 0.00002 0.00033 -0.00078 -0.00060 1.90285 A95 1.87499 0.00002 -0.00330 0.01626 0.00974 1.88474 A96 1.94072 -0.00034 0.00070 -0.00848 -0.00689 1.93383 A97 1.95213 0.00006 0.00047 0.00066 0.00166 1.95379 A98 1.92594 0.00001 0.00120 -0.00582 -0.00381 1.92213 A99 1.86386 0.00025 0.00164 -0.00427 -0.00134 1.86252 A100 1.90460 0.00003 -0.00067 0.00183 0.00084 1.90544 A101 1.73313 -0.00022 -0.00239 0.00666 -0.00671 1.72642 A102 1.98910 0.00010 0.00101 -0.00476 -0.00376 1.98535 A103 1.92297 -0.00067 -0.00137 0.00342 0.00205 1.92502 A104 1.91718 -0.00008 -0.00099 0.00092 -0.00007 1.91712 A105 1.87323 0.00038 0.00103 -0.00100 0.00004 1.87326 A106 1.87547 0.00009 0.00043 0.00049 0.00091 1.87638 A107 1.88221 0.00022 -0.00008 0.00111 0.00103 1.88324 A108 1.98062 -0.00048 -0.00187 0.00474 0.00288 1.98350 A109 1.92129 -0.00008 0.00101 -0.00347 -0.00247 1.91882 A110 1.91529 -0.00052 -0.00174 0.00068 -0.00106 1.91423 A111 1.88434 0.00059 0.00292 -0.00464 -0.00171 1.88263 A112 1.88318 0.00046 0.00001 0.00262 0.00263 1.88581 A113 1.87578 0.00008 -0.00023 -0.00011 -0.00034 1.87544 D1 -0.03562 -0.00012 -0.00107 -0.00107 -0.00214 -0.03776 D2 -2.19491 0.00021 0.00357 -0.01170 -0.00813 -2.20304 D3 2.01177 0.00029 0.00348 -0.01275 -0.00928 2.00249 D4 -2.12022 -0.00016 0.00174 -0.00824 -0.00649 -2.12671 D5 2.00368 0.00017 0.00639 -0.01886 -0.01248 1.99120 D6 -0.07283 0.00024 0.00630 -0.01991 -0.01362 -0.08646 D7 2.08089 -0.00007 0.00145 -0.00807 -0.00661 2.07428 D8 -0.07840 0.00026 0.00609 -0.01869 -0.01260 -0.09100 D9 -2.15491 0.00033 0.00600 -0.01974 -0.01375 -2.16866 D10 -0.51136 0.00000 0.00295 -0.00892 -0.00593 -0.51729 D11 1.65269 0.00076 0.00350 0.00487 0.00839 1.66108 D12 -2.57001 0.00028 0.00164 0.00463 0.00628 -2.56373 D13 1.58141 -0.00016 0.00098 -0.00242 -0.00140 1.58001 D14 -2.53773 0.00060 0.00154 0.01137 0.01292 -2.52481 D15 -0.47725 0.00011 -0.00032 0.01114 0.01080 -0.46644 D16 -2.63396 -0.00048 0.00047 -0.00461 -0.00412 -2.63808 D17 -0.46991 0.00028 0.00102 0.00917 0.01020 -0.45971 D18 1.59058 -0.00021 -0.00084 0.00894 0.00809 1.59866 D19 0.59751 0.00050 -0.00105 0.01115 0.01004 0.60755 D20 -2.17208 0.00086 -0.00248 0.01149 0.00899 -2.16309 D21 2.74430 0.00074 -0.00233 0.01951 0.01714 2.76144 D22 -0.02529 0.00110 -0.00376 0.01985 0.01609 -0.00920 D23 -1.45957 -0.00016 -0.00468 0.01919 0.01448 -1.44508 D24 2.05403 0.00020 -0.00610 0.01953 0.01344 2.06746 D25 0.83095 0.00043 -0.00316 0.01766 0.01448 0.84543 D26 -1.20645 0.00047 -0.00425 0.02502 0.02073 -1.18572 D27 2.96963 0.00097 -0.00258 0.02150 0.01892 2.98855 D28 -1.31705 -0.00074 -0.00440 0.00898 0.00461 -1.31244 D29 2.92873 -0.00069 -0.00549 0.01634 0.01086 2.93959 D30 0.82162 -0.00019 -0.00382 0.01281 0.00905 0.83067 D31 2.88663 -0.00020 -0.00098 0.00210 0.00114 2.88777 D32 0.84923 -0.00016 -0.00206 0.00946 0.00739 0.85662 D33 -1.25788 0.00034 -0.00040 0.00593 0.00558 -1.25230 D34 -1.38959 -0.00056 -0.00889 -0.00566 -0.01454 -1.40413 D35 2.82364 -0.00019 -0.00969 -0.01271 -0.02245 2.80119 D36 0.82104 -0.00026 -0.01066 -0.00717 -0.01788 0.80317 D37 0.66206 -0.00074 -0.00720 -0.00506 -0.01219 0.64987 D38 -1.40790 -0.00037 -0.00800 -0.01212 -0.02010 -1.42800 D39 2.87269 -0.00044 -0.00897 -0.00657 -0.01552 2.85717 D40 2.78768 -0.00053 -0.00916 -0.00125 -0.01037 2.77731 D41 0.71772 -0.00016 -0.00996 -0.00831 -0.01827 0.69945 D42 -1.28487 -0.00023 -0.01093 -0.00276 -0.01370 -1.29857 D43 -0.88888 -0.00078 0.00295 -0.02004 -0.01711 -0.90599 D44 1.10692 -0.00010 0.00720 -0.03928 -0.03211 1.07482 D45 -2.99945 -0.00091 0.00559 -0.03866 -0.03306 -3.03251 D46 1.89186 -0.00029 0.00418 -0.01761 -0.01343 1.87843 D47 -2.39552 0.00038 0.00843 -0.03686 -0.02843 -2.42395 D48 -0.21871 -0.00042 0.00682 -0.03623 -0.02938 -0.24809 D49 2.99830 0.00139 0.01033 -0.00561 0.00469 3.00300 D50 0.01318 0.00212 0.01292 -0.00668 0.00620 0.01938 D51 0.29040 0.00153 0.00862 -0.00394 0.00465 0.29505 D52 -2.69472 0.00226 0.01120 -0.00501 0.00616 -2.68856 D53 0.95866 0.00030 0.00010 -0.00234 -0.00222 0.95644 D54 -1.14805 0.00023 -0.00093 -0.00026 -0.00118 -1.14923 D55 3.06403 0.00042 0.00062 -0.00429 -0.00366 3.06037 D56 -0.87398 -0.00030 -0.00299 0.00798 0.00496 -0.86902 D57 -2.98069 -0.00037 -0.00402 0.01005 0.00601 -2.97468 D58 1.23139 -0.00018 -0.00248 0.00603 0.00352 1.23492 D59 -3.13975 -0.00004 -0.00277 0.00999 0.00723 -3.13251 D60 1.03673 -0.00011 -0.00380 0.01207 0.00828 1.04501 D61 -1.03438 0.00009 -0.00226 0.00804 0.00580 -1.02858 D62 -0.95233 -0.00002 -0.00404 0.00636 0.00233 -0.95000 D63 -3.06631 -0.00039 -0.00726 0.01161 0.00436 -3.06195 D64 1.15583 -0.00012 -0.00653 0.01341 0.00689 1.16272 D65 0.96712 0.00059 -0.00402 0.01607 0.01205 0.97917 D66 -1.14686 0.00022 -0.00724 0.02131 0.01408 -1.13279 D67 3.07527 0.00049 -0.00650 0.02312 0.01661 3.09189 D68 -3.08807 -0.00010 -0.00511 0.01407 0.00896 -3.07911 D69 1.08113 -0.00047 -0.00833 0.01931 0.01098 1.09212 D70 -0.97992 -0.00021 -0.00759 0.02112 0.01352 -0.96640 D71 -1.70174 -0.00090 -0.03405 -0.02154 -0.05570 -1.75744 D72 1.67003 -0.00013 0.00449 -0.02511 -0.02065 1.64938 D73 0.40225 -0.00043 -0.03190 -0.01466 -0.04662 0.35564 D74 -2.50916 0.00034 0.00664 -0.01823 -0.01157 -2.52073 D75 2.37834 -0.00051 -0.03055 -0.02190 -0.05249 2.32586 D76 -0.53308 0.00026 0.00799 -0.02547 -0.01744 -0.55051 D77 -2.45551 0.00172 0.01002 0.01016 0.02025 -2.43526 D78 -0.27917 0.00204 0.01282 0.00994 0.02276 -0.25641 D79 1.75565 0.00105 0.00804 0.01956 0.02767 1.78332 D80 0.91237 0.00228 0.04798 0.00550 0.05345 0.96583 D81 3.08872 0.00260 0.05077 0.00528 0.05596 -3.13850 D82 -1.15965 0.00161 0.04599 0.01490 0.06087 -1.09877 D83 1.85612 -0.00054 -0.00334 0.02044 0.01710 1.87322 D84 -0.30084 -0.00105 -0.00826 0.02885 0.02058 -0.28026 D85 -2.34370 -0.00058 -0.00660 0.02050 0.01387 -2.32983 D86 -1.13356 0.00016 -0.00080 0.01945 0.01865 -1.11492 D87 2.99266 -0.00035 -0.00572 0.02787 0.02213 3.01479 D88 0.94980 0.00012 -0.00406 0.01952 0.01541 0.96522 D89 -0.85247 -0.00081 -0.00336 -0.02461 -0.02789 -0.88036 D90 -3.04786 -0.00010 -0.00196 -0.01929 -0.02152 -3.06938 D91 1.19439 -0.00023 -0.00317 -0.01492 -0.01814 1.17625 D92 1.31319 -0.00048 0.00029 -0.03006 -0.02964 1.28355 D93 -0.88219 0.00023 0.00169 -0.02474 -0.02327 -0.90546 D94 -2.92313 0.00010 0.00048 -0.02038 -0.01990 -2.94303 D95 -2.96202 -0.00063 -0.00168 -0.02766 -0.02921 -2.99123 D96 1.12578 0.00007 -0.00028 -0.02234 -0.02284 1.10294 D97 -0.91516 -0.00005 -0.00149 -0.01798 -0.01946 -0.93462 D98 1.02997 0.00111 0.00024 0.03588 0.03606 1.06603 D99 -1.20978 -0.00016 -0.00155 0.02896 0.02751 -1.18227 D100 2.94826 0.00070 0.00071 0.02944 0.03012 2.97838 D101 -3.09889 0.00147 0.00347 0.01713 0.02066 -3.07823 D102 0.94455 0.00021 0.00167 0.01020 0.01212 0.95666 D103 -1.18060 0.00107 0.00393 0.01068 0.01473 -1.16587 D104 -1.01644 0.00028 -0.00222 0.02961 0.02739 -0.98905 D105 3.02700 -0.00098 -0.00401 0.02268 0.01884 3.04584 D106 0.90185 -0.00012 -0.00175 0.02317 0.02145 0.92331 D107 1.30773 -0.00033 -0.00453 -0.01910 -0.02365 1.28408 D108 -2.81390 -0.00070 -0.00807 -0.00435 -0.01078 -2.82467 D109 -0.76546 -0.00063 -0.00436 -0.02167 -0.02762 -0.79308 D110 -0.88403 -0.00073 -0.00833 -0.00534 -0.01367 -0.89770 D111 1.27753 -0.00110 -0.01186 0.00941 -0.00079 1.27673 D112 -2.95722 -0.00103 -0.00816 -0.00791 -0.01764 -2.97486 D113 -2.95155 0.00029 -0.00168 -0.02253 -0.02424 -2.97579 D114 -0.78999 -0.00008 -0.00522 -0.00779 -0.01136 -0.80136 D115 1.25844 -0.00001 -0.00151 -0.02510 -0.02821 1.23023 D116 -3.14033 -0.00063 -0.00024 -0.00556 -0.00567 3.13719 D117 -1.03793 -0.00028 0.00261 -0.01447 -0.01181 -1.04975 D118 1.01454 -0.00033 0.00118 -0.01109 -0.00987 1.00467 D119 -0.97434 -0.00041 0.00260 -0.00290 -0.00024 -0.97458 D120 1.12806 -0.00006 0.00544 -0.01181 -0.00638 1.12167 D121 -3.10266 -0.00011 0.00402 -0.00843 -0.00444 -3.10709 D122 1.19682 -0.00005 0.00333 -0.01123 -0.00781 1.18902 D123 -2.98397 0.00031 0.00618 -0.02014 -0.01395 -2.99792 D124 -0.93149 0.00026 0.00475 -0.01675 -0.01201 -0.94350 D125 -0.92338 -0.00046 0.00124 -0.00136 -0.00005 -0.92343 D126 -2.99199 -0.00068 0.00196 -0.00483 -0.00280 -2.99480 D127 1.15128 -0.00036 0.00175 -0.00272 -0.00089 1.15039 D128 -2.93769 0.00000 -0.00043 0.00230 0.00186 -2.93583 D129 1.27688 -0.00022 0.00029 -0.00117 -0.00090 1.27598 D130 -0.86303 0.00010 0.00008 0.00094 0.00101 -0.86202 D131 1.20827 0.00041 -0.00078 0.00899 0.00815 1.21642 D132 -0.86034 0.00019 -0.00007 0.00551 0.00539 -0.85495 D133 -3.00025 0.00051 -0.00027 0.00763 0.00730 -2.99295 D134 0.86375 0.00080 0.01069 -0.00534 0.00534 0.86909 D135 3.02438 0.00046 0.01066 -0.00671 0.00387 3.02825 D136 -1.24559 -0.00007 0.01111 -0.01113 -0.00017 -1.24576 D137 -1.29514 0.00084 0.01352 -0.01964 -0.00787 -1.30301 D138 0.86549 0.00051 0.01349 -0.02102 -0.00934 0.85615 D139 2.87870 -0.00002 0.01394 -0.02544 -0.01338 2.86532 D140 2.99141 0.00107 0.01607 -0.02302 -0.00493 2.98649 D141 -1.13115 0.00074 0.01604 -0.02440 -0.00640 -1.13754 D142 0.88207 0.00021 0.01648 -0.02882 -0.01044 0.87163 D143 2.50107 0.00035 -0.05461 0.25114 0.19545 2.69652 D144 -1.61995 0.00054 -0.05824 0.26029 0.20172 -1.41824 D145 0.38711 0.00029 -0.06227 0.27655 0.21300 0.60011 D146 -2.06570 -0.00051 0.06218 -0.29052 -0.22842 -2.29412 D147 2.09743 -0.00106 0.06216 -0.28518 -0.22359 1.87383 D148 0.03670 -0.00046 0.06534 -0.29765 -0.23236 -0.19565 D149 -0.91414 0.00001 -0.00341 0.00336 -0.00028 -0.91442 D150 1.23815 -0.00024 -0.00384 0.00541 0.00142 1.23957 D151 -3.02900 -0.00028 -0.00370 0.00582 0.00199 -3.02700 D152 -3.06758 0.00070 -0.00108 0.00435 0.00315 -3.06443 D153 -0.91529 0.00046 -0.00151 0.00641 0.00485 -0.91044 D154 1.10075 0.00041 -0.00137 0.00682 0.00542 1.10617 D155 1.19303 0.00008 -0.00450 0.00672 0.00216 1.19519 D156 -2.93787 -0.00016 -0.00493 0.00877 0.00387 -2.93400 D157 -0.92183 -0.00021 -0.00479 0.00918 0.00444 -0.91739 D158 0.97085 0.00011 -0.00361 0.00126 -0.00244 0.96842 D159 -1.15239 -0.00005 -0.00621 0.01065 0.00444 -1.14795 D160 3.10806 -0.00021 -0.00608 0.00828 0.00221 3.11026 D161 -1.17027 0.00023 -0.00262 -0.00226 -0.00497 -1.17525 D162 2.98967 0.00006 -0.00522 0.00713 0.00190 2.99157 D163 0.96693 -0.00009 -0.00509 0.00476 -0.00033 0.96660 D164 3.08308 0.00007 -0.00410 0.00066 -0.00354 3.07954 D165 0.95984 -0.00010 -0.00670 0.01005 0.00333 0.96317 D166 -1.06290 -0.00025 -0.00657 0.00768 0.00110 -1.06180 D167 -0.79664 -0.00016 0.03829 -0.16090 -0.11996 -0.91660 D168 -2.89005 -0.00025 0.03838 -0.16471 -0.12500 -3.01505 D169 1.32478 -0.00047 0.03743 -0.16434 -0.12600 1.19879 D170 0.89551 -0.00035 0.00425 -0.03428 -0.03101 0.86449 D171 -1.21354 -0.00017 0.00447 -0.03246 -0.02841 -1.24195 D172 2.93542 0.00000 0.00449 -0.02919 -0.02573 2.90969 D173 2.93009 -0.00010 0.00430 -0.03143 -0.02735 2.90274 D174 0.82104 0.00008 0.00453 -0.02961 -0.02475 0.79629 D175 -1.31318 0.00024 0.00455 -0.02634 -0.02206 -1.33524 D176 -1.21476 -0.00036 0.00283 -0.02736 -0.02444 -1.23920 D177 2.95937 -0.00018 0.00305 -0.02554 -0.02183 2.93754 D178 0.82515 -0.00002 0.00308 -0.02227 -0.01915 0.80600 D179 -0.56392 0.00046 -0.04618 0.21664 0.17020 -0.39372 D180 1.55442 0.00006 -0.04668 0.21300 0.16560 1.72002 D181 -2.66083 0.00025 -0.04586 0.20952 0.16376 -2.49707 Item Value Threshold Converged? Maximum Force 0.005211 0.000450 NO RMS Force 0.000855 0.000300 NO Maximum Displacement 0.569971 0.001800 NO RMS Displacement 0.090066 0.001200 NO Predicted change in Energy=-9.157478D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.300500 0.316870 1.776798 2 6 0 2.528292 -1.029449 1.658002 3 6 0 3.645384 0.713773 0.317538 4 6 0 2.460618 -1.237132 0.159481 5 6 0 3.770505 -0.680056 -0.394299 6 6 0 2.609010 1.695439 -0.320308 7 6 0 1.263926 1.213167 -0.908032 8 8 0 1.172252 1.091132 -2.125788 9 6 0 1.353058 -1.415440 -0.577792 10 1 0 1.451809 -1.421138 -1.660809 11 6 0 -0.057631 -1.423352 -0.072686 12 6 0 -0.858641 -0.134141 -0.473072 13 6 0 -0.080145 1.191534 -0.119352 14 6 0 -2.266670 -0.215261 0.197184 15 6 0 -2.168612 0.050635 1.716983 16 6 0 -1.375272 1.316527 2.071172 17 6 0 0.012970 1.347451 1.409535 18 6 0 -0.751374 2.465218 -0.716172 19 1 0 -0.989069 -0.157249 -1.559067 20 16 0 -3.476045 0.951372 -0.624867 21 6 0 -4.947243 -0.016453 -0.150785 22 6 0 -4.691126 -1.442215 -0.612291 23 16 0 -3.026570 -1.938439 -0.021813 24 6 0 5.014783 -1.422188 0.148991 25 6 0 3.904692 -0.629071 -1.920800 26 1 0 4.213453 0.200448 2.369722 27 1 0 2.705588 1.088987 2.267765 28 1 0 1.559451 -1.021216 2.157750 29 1 0 3.098205 -1.844300 2.118172 30 1 0 4.606901 1.241648 0.290855 31 1 0 3.095773 2.180365 -1.171934 32 1 0 2.404694 2.483125 0.414706 33 1 0 -0.078740 -1.546077 1.010911 34 1 0 -0.599408 -2.276616 -0.493811 35 1 0 -3.175842 0.102891 2.141283 36 1 0 -1.685708 -0.814866 2.188731 37 1 0 -1.954726 2.201422 1.790366 38 1 0 -1.254033 1.366563 3.158951 39 1 0 0.607459 0.537903 1.832431 40 1 0 0.521362 2.283096 1.668784 41 1 0 -0.062555 3.312953 -0.618877 42 1 0 -1.668970 2.745121 -0.201827 43 1 0 -0.969952 2.326708 -1.777544 44 1 0 -5.805336 0.435784 -0.657785 45 1 0 -5.105215 0.032789 0.929790 46 1 0 -4.739959 -1.512082 -1.700699 47 1 0 -5.403898 -2.148190 -0.174385 48 1 0 5.024232 -1.527854 1.236968 49 1 0 5.929226 -0.889492 -0.135167 50 1 0 5.064227 -2.428096 -0.280039 51 1 0 3.109074 -0.071250 -2.410451 52 1 0 3.903774 -1.645910 -2.330351 53 1 0 4.859849 -0.166586 -2.191826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5002661 0.1483488 0.1417535 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 2532.5717701367 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 = 2532.4902574220 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= 0.999505 -0.031449 0.000091 -0.000230 Ang= -3.60 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26142912. Iteration 1 A*A^-1 deviation from unit magnitude is 4.66D-15 for 1104. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 2352 1494. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1104. Iteration 1 A^-1*A deviation from orthogonality is 1.63D-15 for 2391 2241. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88164854 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0066 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001730866 0.000709463 -0.002654977 2 6 -0.002103305 0.000196145 -0.001046679 3 6 0.000322417 0.002584023 0.000115245 4 6 0.000061490 -0.003294745 0.000317750 5 6 0.000870480 -0.000080401 0.001203439 6 6 0.000607994 0.000679607 0.001743362 7 6 0.000991258 -0.000650911 0.001814342 8 8 -0.002235819 0.001957765 0.000386848 9 6 -0.001347582 0.001579189 -0.000162212 10 1 -0.000915316 0.000096564 -0.001315413 11 6 -0.001747663 0.001186638 0.000757178 12 6 -0.003595106 -0.000566021 0.000869397 13 6 0.001456208 -0.000841959 -0.000511741 14 6 0.003548924 0.001105580 -0.000517956 15 6 0.001009199 0.001627122 -0.000586956 16 6 0.001002994 0.000245164 -0.000478650 17 6 -0.000358907 -0.000664861 -0.000683345 18 6 0.001957345 0.000379594 0.000257458 19 1 0.000571667 0.000272042 -0.000144257 20 16 -0.000092906 0.002464263 -0.002835954 21 6 0.001340688 -0.002074107 0.002283430 22 6 -0.000554286 -0.002115880 -0.003046226 23 16 -0.001903364 -0.001103140 0.002231328 24 6 -0.002051436 0.000538309 -0.000396066 25 6 -0.000221009 -0.000485800 0.000166653 26 1 0.000594248 -0.001151302 0.000232122 27 1 0.000380607 0.000152315 -0.000716338 28 1 -0.000273448 -0.000246236 0.000701811 29 1 0.000132967 -0.000458899 -0.000910664 30 1 0.000302721 -0.000649987 0.000521443 31 1 -0.000194573 -0.000671534 -0.000147633 32 1 -0.000594000 -0.000205371 -0.000349587 33 1 -0.001193419 0.000433059 -0.000077440 34 1 0.000038345 0.001332773 0.000545914 35 1 -0.000540825 0.000477126 -0.000214884 36 1 0.000732481 -0.000832311 0.000665663 37 1 0.000103856 -0.000208732 0.000327222 38 1 -0.000241442 -0.000352869 -0.000320641 39 1 0.001847432 -0.000147304 0.000733683 40 1 0.000045624 -0.000668589 0.000340522 41 1 0.000190564 -0.000437910 0.000473224 42 1 -0.000799709 0.000140706 -0.000494066 43 1 -0.000141909 0.000983371 -0.000770807 44 1 -0.000916515 -0.000370333 -0.000655933 45 1 0.000464994 -0.000370326 -0.000006339 46 1 -0.000356281 0.000184986 0.000389212 47 1 0.000936831 -0.000480197 0.000265495 48 1 -0.000566925 -0.000081264 0.001981245 49 1 0.000284508 -0.000701488 0.000250903 50 1 -0.000215711 0.000080628 0.000198396 51 1 0.001407792 0.000063145 -0.000714500 52 1 -0.000010926 0.000458717 -0.000047653 53 1 0.000237882 -0.000015814 0.000033631 ------------------------------------------------------------------- Cartesian Forces: Max 0.003595106 RMS 0.001100636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004172845 RMS 0.000911470 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 8 9 DE= -5.27D-04 DEPred=-9.16D-04 R= 5.75D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-01 DXNew= 8.9191D-02 2.0593D+00 Trust test= 5.75D-01 RLast= 6.86D-01 DXMaxT set to 8.92D-02 ITU= 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00233 0.00263 0.00297 0.00374 Eigenvalues --- 0.00477 0.00577 0.00667 0.00801 0.01038 Eigenvalues --- 0.01209 0.01473 0.01661 0.01761 0.01971 Eigenvalues --- 0.02174 0.02446 0.02824 0.02868 0.03397 Eigenvalues --- 0.03540 0.03788 0.03961 0.04058 0.04171 Eigenvalues --- 0.04275 0.04289 0.04380 0.04657 0.04698 Eigenvalues --- 0.04783 0.04853 0.04961 0.05027 0.05171 Eigenvalues --- 0.05179 0.05215 0.05318 0.05413 0.05458 Eigenvalues --- 0.05521 0.05575 0.05624 0.05652 0.05792 Eigenvalues --- 0.05846 0.05933 0.06070 0.06375 0.06533 Eigenvalues --- 0.06642 0.06979 0.07122 0.07490 0.07652 Eigenvalues --- 0.07844 0.08035 0.08109 0.08324 0.08343 Eigenvalues --- 0.08495 0.08797 0.09349 0.09492 0.09560 Eigenvalues --- 0.09937 0.10195 0.10590 0.10760 0.10879 Eigenvalues --- 0.11004 0.11077 0.11669 0.11880 0.12164 Eigenvalues --- 0.12449 0.14513 0.14745 0.15639 0.15774 Eigenvalues --- 0.15927 0.15980 0.15997 0.16000 0.16000 Eigenvalues --- 0.16007 0.16037 0.16099 0.16363 0.17262 Eigenvalues --- 0.18183 0.19508 0.20185 0.20326 0.20794 Eigenvalues --- 0.21036 0.21477 0.22334 0.23683 0.24094 Eigenvalues --- 0.24253 0.24909 0.25025 0.25441 0.25809 Eigenvalues --- 0.26526 0.26660 0.26747 0.27193 0.27396 Eigenvalues --- 0.27507 0.28382 0.28466 0.28720 0.28779 Eigenvalues --- 0.28961 0.29619 0.30181 0.30353 0.31337 Eigenvalues --- 0.32716 0.33503 0.33617 0.33780 0.33830 Eigenvalues --- 0.33845 0.33862 0.33976 0.34003 0.34034 Eigenvalues --- 0.34048 0.34050 0.34055 0.34067 0.34088 Eigenvalues --- 0.34106 0.34139 0.34158 0.34196 0.34292 Eigenvalues --- 0.34295 0.34341 0.34354 0.34398 0.34506 Eigenvalues --- 0.34557 0.34823 0.34933 0.35090 0.35741 Eigenvalues --- 0.38324 0.54090 0.85939 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-7.17393545D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.35723 0.04869 0.59408 Iteration 1 RMS(Cart)= 0.06445080 RMS(Int)= 0.00331383 Iteration 2 RMS(Cart)= 0.00493807 RMS(Int)= 0.00120611 Iteration 3 RMS(Cart)= 0.00001096 RMS(Int)= 0.00120609 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120609 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94154 0.00262 -0.00040 0.00461 0.00420 2.94575 R2 2.93116 0.00307 0.00273 0.00410 0.00680 2.93795 R3 2.06888 -0.00131 -0.00151 -0.00142 -0.00293 2.06595 R4 2.06243 0.00067 0.00099 0.00045 0.00144 2.06387 R5 2.86172 0.00144 0.00173 0.00094 0.00270 2.86442 R6 2.06012 -0.00042 -0.00013 -0.00037 -0.00050 2.05963 R7 2.07056 0.00000 -0.00026 0.00032 0.00007 2.07062 R8 2.96701 0.00186 0.00168 0.00523 0.00691 2.97392 R9 2.95462 0.00064 0.00248 0.00386 0.00635 2.96097 R10 2.07343 -0.00037 -0.00067 -0.00053 -0.00119 2.07224 R11 2.88628 0.00139 0.00169 0.00264 0.00433 2.89061 R12 2.53678 -0.00230 -0.00249 -0.00134 -0.00383 2.53295 R13 2.92398 0.00144 0.00247 -0.00003 0.00244 2.92642 R14 2.89740 -0.00056 0.00079 -0.00034 0.00045 2.89785 R15 2.91977 -0.00055 0.00077 0.00219 0.00296 2.92273 R16 2.06781 -0.00037 -0.00054 -0.00094 -0.00148 2.06633 R17 2.07220 -0.00029 -0.00064 -0.00050 -0.00115 2.07105 R18 2.31923 -0.00032 -0.00033 -0.00121 -0.00154 2.31769 R19 2.94519 0.00263 0.00139 0.00334 0.00476 2.94996 R20 2.05512 -0.00126 -0.00066 -0.00236 -0.00301 2.05211 R21 2.83159 -0.00061 -0.00030 -0.00072 -0.00105 2.83054 R22 2.96632 0.00417 0.00634 0.00573 0.01206 2.97838 R23 2.06118 0.00031 0.00124 0.00030 0.00154 2.06272 R24 2.06917 -0.00104 -0.00255 -0.00089 -0.00343 2.06573 R25 2.98109 0.00162 0.00772 0.00437 0.01205 2.99314 R26 2.95086 0.00409 0.01475 0.00062 0.01495 2.96581 R27 2.06744 -0.00024 -0.00056 -0.00075 -0.00132 2.06613 R28 2.90949 -0.00056 0.00056 0.00066 0.00152 2.91101 R29 2.94519 0.00065 0.00352 -0.00105 0.00247 2.94766 R30 2.92151 0.00093 0.00177 -0.00110 0.00037 2.92188 R31 3.53504 -0.00043 0.02045 -0.00432 0.01801 3.55306 R32 3.58289 0.00308 -0.00882 0.00796 0.00128 3.58417 R33 2.90140 -0.00032 -0.00263 0.00107 -0.00153 2.89988 R34 2.06774 -0.00037 -0.00081 -0.00069 -0.00150 2.06623 R35 2.07426 -0.00113 -0.00024 -0.00099 -0.00124 2.07302 R36 2.90670 0.00002 -0.00171 0.00204 0.00075 2.90745 R37 2.06807 0.00022 0.00038 0.00025 0.00062 2.06869 R38 2.07049 0.00013 0.00005 0.00001 0.00006 2.07055 R39 2.05939 -0.00189 -0.00152 -0.00115 -0.00267 2.05672 R40 2.07104 -0.00047 -0.00025 -0.00082 -0.00107 2.06997 R41 2.07233 -0.00017 -0.00024 -0.00023 -0.00047 2.07186 R42 2.05701 -0.00016 0.00037 -0.00074 -0.00037 2.05664 R43 2.06445 -0.00117 -0.00210 -0.00163 -0.00373 2.06072 R44 3.44628 0.00168 0.00578 0.00435 0.00905 3.45533 R45 2.87299 0.00063 -0.00141 0.00264 -0.00125 2.87175 R46 2.06827 -0.00048 -0.00012 -0.00049 -0.00060 2.06767 R47 2.06579 -0.00003 -0.00003 -0.00015 -0.00017 2.06562 R48 3.46684 0.00245 -0.00894 0.00806 -0.00188 3.46495 R49 2.06309 0.00030 0.00142 -0.00024 0.00117 2.06426 R50 2.06854 -0.00023 -0.00047 -0.00007 -0.00054 2.06800 R51 2.06573 -0.00185 -0.00201 -0.00122 -0.00323 2.06250 R52 2.07071 -0.00038 -0.00038 -0.00051 -0.00089 2.06982 R53 2.06868 0.00022 0.00034 0.00000 0.00034 2.06902 R54 2.05618 0.00079 -0.00015 -0.00020 -0.00035 2.05583 R55 2.07155 -0.00019 -0.00063 0.00006 -0.00056 2.07099 R56 2.06981 0.00003 0.00061 -0.00014 0.00047 2.07028 A1 1.83363 -0.00063 -0.00129 0.00022 -0.00110 1.83253 A2 1.94233 -0.00006 -0.00226 0.00026 -0.00198 1.94035 A3 1.95607 0.00036 0.00198 0.00074 0.00274 1.95881 A4 1.92977 0.00013 -0.00358 0.00000 -0.00356 1.92620 A5 1.94270 0.00048 0.00465 -0.00036 0.00430 1.94700 A6 1.86100 -0.00025 0.00039 -0.00084 -0.00046 1.86054 A7 1.78883 0.00020 0.00263 0.00089 0.00353 1.79236 A8 1.98161 0.00011 -0.00283 0.00128 -0.00156 1.98005 A9 1.93172 0.00029 0.00258 0.00238 0.00495 1.93667 A10 1.99867 -0.00079 -0.00793 -0.00473 -0.01266 1.98601 A11 1.91436 0.00053 0.00652 0.00195 0.00844 1.92280 A12 1.84974 -0.00027 -0.00042 -0.00142 -0.00184 1.84791 A13 1.78963 0.00067 0.00783 0.00134 0.00916 1.79879 A14 1.97913 0.00115 -0.00393 0.00235 -0.00157 1.97756 A15 1.91860 0.00047 0.00507 0.00282 0.00792 1.92652 A16 2.01003 -0.00189 -0.00942 -0.00154 -0.01094 1.99909 A17 1.92435 0.00041 0.00257 -0.00147 0.00108 1.92543 A18 1.84303 -0.00070 -0.00145 -0.00319 -0.00469 1.83834 A19 1.84464 0.00066 0.00657 0.00009 0.00665 1.85129 A20 2.21250 -0.00020 -0.00663 -0.00030 -0.00695 2.20555 A21 2.16144 -0.00049 0.00023 -0.00098 -0.00073 2.16071 A22 1.66199 0.00009 0.00098 0.00188 0.00284 1.66483 A23 1.90782 0.00176 0.01245 0.00243 0.01485 1.92268 A24 2.01401 -0.00134 -0.01252 0.00023 -0.01227 2.00173 A25 1.96862 -0.00012 0.00124 0.00189 0.00310 1.97173 A26 2.03551 0.00059 0.00200 -0.00119 0.00084 2.03635 A27 1.87041 -0.00077 -0.00296 -0.00416 -0.00713 1.86327 A28 2.13679 0.00043 -0.00542 0.00300 -0.00237 2.13442 A29 1.87642 -0.00073 0.00063 0.00353 0.00414 1.88056 A30 1.87660 0.00054 -0.00095 -0.00452 -0.00549 1.87111 A31 1.80240 -0.00020 -0.00060 -0.00079 -0.00139 1.80102 A32 1.89334 -0.00039 0.00383 -0.00350 0.00029 1.89363 A33 1.86108 0.00033 0.00370 0.00296 0.00667 1.86775 A34 2.06405 -0.00200 -0.00368 0.00170 -0.00185 2.06220 A35 2.16834 -0.00043 -0.00523 0.00429 -0.00071 2.16763 A36 2.02229 0.00251 0.00286 0.00174 0.00476 2.02705 A37 2.06317 -0.00023 0.00007 -0.00047 -0.00037 2.06280 A38 2.20473 0.00073 -0.00015 0.00100 0.00077 2.20550 A39 2.00552 -0.00046 -0.00019 -0.00005 -0.00020 2.00532 A40 1.97153 0.00004 0.00542 0.00159 0.00700 1.97853 A41 1.93233 -0.00087 -0.00094 -0.00194 -0.00290 1.92942 A42 1.91802 -0.00046 -0.00374 0.00019 -0.00352 1.91450 A43 1.91340 0.00143 0.00377 0.00174 0.00553 1.91892 A44 1.86442 -0.00006 -0.00223 -0.00180 -0.00404 1.86039 A45 1.85963 -0.00005 -0.00287 0.00016 -0.00272 1.85691 A46 1.96185 0.00021 0.00641 0.00194 0.00861 1.97047 A47 1.88387 0.00234 0.01150 -0.00350 0.00804 1.89191 A48 1.87201 -0.00071 -0.00133 0.00342 0.00196 1.87397 A49 1.97403 -0.00178 -0.00835 -0.00142 -0.01022 1.96381 A50 1.87461 -0.00014 -0.00722 0.00032 -0.00682 1.86778 A51 1.89387 0.00008 -0.00135 -0.00050 -0.00155 1.89231 A52 1.90052 -0.00084 0.00039 0.00068 0.00102 1.90154 A53 2.03638 0.00054 -0.00499 0.00156 -0.00329 2.03309 A54 1.73786 0.00064 0.00093 -0.00256 -0.00164 1.73622 A55 1.91517 0.00055 0.00391 0.00009 0.00402 1.91919 A56 1.96965 0.00086 0.00587 0.00455 0.01048 1.98013 A57 1.90028 -0.00170 -0.00618 -0.00421 -0.01055 1.88973 A58 1.93460 -0.00006 0.00047 -0.00383 -0.00246 1.93214 A59 1.94113 0.00133 -0.00570 0.00940 0.00244 1.94356 A60 1.93803 -0.00037 0.01619 -0.00679 0.00745 1.94548 A61 1.94522 -0.00129 -0.00685 0.00091 -0.00740 1.93783 A62 1.87055 0.00136 -0.01086 0.00911 -0.00281 1.86774 A63 1.83065 -0.00103 0.00700 -0.00915 0.00295 1.83360 A64 1.98380 0.00001 0.00028 -0.00312 -0.00345 1.98034 A65 1.90819 0.00026 -0.00146 -0.00126 -0.00240 1.90579 A66 1.89103 -0.00042 -0.00082 -0.00208 -0.00283 1.88820 A67 1.92497 -0.00046 0.00139 0.00222 0.00384 1.92881 A68 1.90038 0.00079 -0.00288 0.00544 0.00268 1.90306 A69 1.85040 -0.00019 0.00368 -0.00111 0.00246 1.85286 A70 1.96459 0.00022 -0.00139 -0.00080 -0.00213 1.96246 A71 1.91122 -0.00034 -0.00167 -0.00012 -0.00175 1.90947 A72 1.90060 -0.00016 -0.00053 -0.00111 -0.00171 1.89889 A73 1.92970 -0.00003 0.00043 0.00019 0.00048 1.93018 A74 1.90315 0.00014 0.00244 0.00052 0.00306 1.90621 A75 1.85085 0.00016 0.00085 0.00145 0.00231 1.85316 A76 1.95037 0.00058 0.00471 0.00195 0.00657 1.95694 A77 1.92102 -0.00030 0.00261 -0.00126 0.00142 1.92245 A78 1.92774 -0.00029 -0.00561 -0.00235 -0.00800 1.91974 A79 1.88650 0.00029 0.00199 0.00165 0.00373 1.89023 A80 1.91143 -0.00037 -0.00290 -0.00005 -0.00297 1.90845 A81 1.86434 0.00008 -0.00095 0.00007 -0.00091 1.86343 A82 1.90420 0.00102 0.00155 0.00066 0.00222 1.90641 A83 1.97388 -0.00136 -0.00247 -0.00392 -0.00639 1.96749 A84 1.93328 -0.00025 0.00182 -0.00181 0.00001 1.93329 A85 1.86376 0.00028 -0.00171 0.00261 0.00091 1.86467 A86 1.88587 -0.00041 -0.00074 0.00007 -0.00067 1.88520 A87 1.89971 0.00076 0.00146 0.00269 0.00414 1.90385 A88 1.64720 0.00192 0.04255 -0.00779 0.04670 1.69390 A89 1.85759 -0.00005 0.00635 0.00362 0.01195 1.86953 A90 1.86792 0.00116 -0.00315 0.00381 -0.00032 1.86760 A91 1.92797 -0.00048 0.00260 -0.00256 -0.00028 1.92769 A92 1.95947 -0.00035 -0.00430 -0.00005 -0.00601 1.95345 A93 1.94620 -0.00002 -0.00216 -0.00257 -0.00398 1.94222 A94 1.90285 -0.00021 0.00079 -0.00194 -0.00098 1.90187 A95 1.88474 0.00004 -0.01029 0.00649 0.00018 1.88491 A96 1.93383 0.00014 0.00529 -0.00423 0.00007 1.93390 A97 1.95379 -0.00053 -0.00049 -0.00003 -0.00131 1.95248 A98 1.92213 -0.00097 0.00391 -0.00581 -0.00287 1.91927 A99 1.86252 0.00132 0.00287 0.00337 0.00460 1.86712 A100 1.90544 0.00002 -0.00136 0.00038 -0.00058 1.90486 A101 1.72642 0.00063 0.00140 0.00062 0.01626 1.74268 A102 1.98535 0.00157 0.00364 0.00188 0.00552 1.99087 A103 1.92502 -0.00122 -0.00299 -0.00317 -0.00616 1.91886 A104 1.91712 0.00002 -0.00117 -0.00025 -0.00142 1.91570 A105 1.87326 -0.00001 0.00124 0.00135 0.00260 1.87586 A106 1.87638 -0.00054 -0.00006 0.00073 0.00067 1.87705 A107 1.88324 0.00016 -0.00076 -0.00054 -0.00131 1.88193 A108 1.98350 -0.00164 -0.00413 -0.00124 -0.00537 1.97813 A109 1.91882 0.00030 0.00282 -0.00042 0.00240 1.92122 A110 1.91423 0.00021 -0.00144 -0.00190 -0.00335 1.91088 A111 1.88263 0.00095 0.00467 0.00379 0.00846 1.89109 A112 1.88581 0.00031 -0.00168 0.00056 -0.00113 1.88468 A113 1.87544 -0.00005 -0.00006 -0.00069 -0.00075 1.87469 D1 -0.03776 -0.00076 0.00007 -0.00761 -0.00753 -0.04529 D2 -2.20304 0.00001 0.00959 -0.00311 0.00648 -2.19656 D3 2.00249 0.00008 0.01021 -0.00384 0.00639 2.00888 D4 -2.12671 -0.00051 0.00630 -0.00788 -0.00157 -2.12828 D5 1.99120 0.00026 0.01582 -0.00338 0.01244 2.00364 D6 -0.08646 0.00033 0.01645 -0.00411 0.01235 -0.07411 D7 2.07428 -0.00038 0.00601 -0.00749 -0.00147 2.07280 D8 -0.09100 0.00039 0.01553 -0.00299 0.01254 -0.07847 D9 -2.16866 0.00046 0.01616 -0.00372 0.01245 -2.15622 D10 -0.51729 0.00116 0.00741 0.00908 0.01648 -0.50081 D11 1.66108 -0.00004 -0.00111 0.00944 0.00835 1.66943 D12 -2.56373 0.00014 -0.00203 0.00884 0.00682 -2.55692 D13 1.58001 0.00079 0.00210 0.00952 0.01161 1.59161 D14 -2.52481 -0.00042 -0.00642 0.00989 0.00348 -2.52133 D15 -0.46644 -0.00024 -0.00733 0.00928 0.00194 -0.46450 D16 -2.63808 0.00086 0.00322 0.00824 0.01145 -2.62662 D17 -0.45971 -0.00035 -0.00530 0.00861 0.00333 -0.45638 D18 1.59866 -0.00017 -0.00622 0.00800 0.00179 1.60045 D19 0.60755 0.00025 -0.00774 0.00401 -0.00371 0.60384 D20 -2.16309 0.00040 -0.00881 0.00749 -0.00132 -2.16441 D21 2.76144 0.00007 -0.01387 0.00352 -0.01033 2.75111 D22 -0.00920 0.00022 -0.01494 0.00700 -0.00794 -0.01713 D23 -1.44508 -0.00042 -0.01502 -0.00003 -0.01504 -1.46013 D24 2.06746 -0.00027 -0.01609 0.00345 -0.01265 2.05481 D25 0.84543 -0.00105 -0.01317 -0.00624 -0.01941 0.82603 D26 -1.18572 -0.00145 -0.01851 -0.00980 -0.02831 -1.21402 D27 2.98855 -0.00085 -0.01531 -0.00638 -0.02171 2.96684 D28 -1.31244 -0.00188 -0.00834 -0.00924 -0.01758 -1.33002 D29 2.93959 -0.00227 -0.01368 -0.01279 -0.02648 2.91312 D30 0.83067 -0.00168 -0.01049 -0.00938 -0.01988 0.81079 D31 2.88777 0.00003 -0.00193 -0.00293 -0.00487 2.88291 D32 0.85662 -0.00037 -0.00727 -0.00649 -0.01377 0.84286 D33 -1.25230 0.00023 -0.00407 -0.00307 -0.00717 -1.25947 D34 -1.40413 0.00008 -0.00151 0.00816 0.00667 -1.39746 D35 2.80119 0.00071 0.00260 0.00393 0.00655 2.80773 D36 0.80317 0.00043 -0.00153 0.00099 -0.00050 0.80267 D37 0.64987 0.00046 -0.00096 0.01059 0.00961 0.65948 D38 -1.42800 0.00109 0.00315 0.00636 0.00948 -1.41851 D39 2.85717 0.00081 -0.00098 0.00342 0.00243 2.85960 D40 2.77731 -0.00070 -0.00452 0.00545 0.00093 2.77824 D41 0.69945 -0.00007 -0.00042 0.00122 0.00081 0.70026 D42 -1.29857 -0.00036 -0.00454 -0.00172 -0.00624 -1.30481 D43 -0.90599 0.00048 0.01459 0.00134 0.01596 -0.89003 D44 1.07482 0.00246 0.02942 0.00554 0.03498 1.10979 D45 -3.03251 0.00178 0.02808 0.00035 0.02843 -3.00408 D46 1.87843 0.00041 0.01373 -0.00184 0.01190 1.89033 D47 -2.42395 0.00239 0.02856 0.00236 0.03092 -2.39303 D48 -0.24809 0.00170 0.02722 -0.00283 0.02437 -0.22372 D49 3.00300 0.00130 0.00960 0.00836 0.01799 3.02098 D50 0.01938 0.00101 0.01179 0.00457 0.01639 0.03577 D51 0.29505 0.00124 0.00753 0.01219 0.01973 0.31478 D52 -2.68856 0.00095 0.00972 0.00840 0.01813 -2.67044 D53 0.95644 0.00059 0.00155 0.00083 0.00239 0.95882 D54 -1.14923 0.00042 -0.00038 0.00010 -0.00027 -1.14950 D55 3.06037 0.00097 0.00310 0.00286 0.00597 3.06634 D56 -0.86902 -0.00038 -0.00684 -0.00356 -0.01040 -0.87942 D57 -2.97468 -0.00055 -0.00877 -0.00429 -0.01306 -2.98774 D58 1.23492 0.00000 -0.00529 -0.00153 -0.00682 1.22810 D59 -3.13251 -0.00045 -0.00803 -0.00007 -0.00811 -3.14062 D60 1.04501 -0.00063 -0.00996 -0.00080 -0.01076 1.03425 D61 -1.02858 -0.00008 -0.00648 0.00197 -0.00453 -1.03310 D62 -0.95000 0.00073 -0.00643 0.00912 0.00269 -0.94731 D63 -3.06195 0.00041 -0.01166 0.00539 -0.00628 -3.06823 D64 1.16272 0.00016 -0.01240 0.00762 -0.00478 1.15794 D65 0.97917 0.00030 -0.01265 0.01093 -0.00172 0.97745 D66 -1.13279 -0.00002 -0.01788 0.00720 -0.01068 -1.14347 D67 3.09189 -0.00027 -0.01862 0.00943 -0.00919 3.08270 D68 -3.07911 -0.00007 -0.01199 0.00896 -0.00304 -3.08215 D69 1.09212 -0.00039 -0.01723 0.00523 -0.01200 1.08012 D70 -0.96640 -0.00064 -0.01796 0.00746 -0.01051 -0.97690 D71 -1.75744 0.00212 -0.00578 0.01820 0.01239 -1.74505 D72 1.64938 0.00137 0.01875 -0.01735 0.00149 1.65086 D73 0.35564 0.00123 -0.00899 0.02426 0.01523 0.37086 D74 -2.52073 0.00048 0.01554 -0.01129 0.00432 -2.51641 D75 2.32586 0.00135 -0.00356 0.02584 0.02222 2.34808 D76 -0.55051 0.00061 0.02097 -0.00971 0.01131 -0.53920 D77 -2.43526 0.00054 -0.00078 0.00950 0.00874 -2.42652 D78 -0.25641 0.00098 0.00102 0.01141 0.01253 -0.24388 D79 1.78332 -0.00041 -0.00798 0.00537 -0.00262 1.78070 D80 0.96583 0.00042 0.02422 -0.02526 -0.00108 0.96475 D81 -3.13850 0.00086 0.02602 -0.02335 0.00271 -3.13579 D82 -1.09877 -0.00053 0.01703 -0.02939 -0.01244 -1.11121 D83 1.87322 0.00106 -0.01507 -0.00004 -0.01511 1.85811 D84 -0.28026 -0.00018 -0.02332 -0.00201 -0.02531 -0.30557 D85 -2.32983 0.00069 -0.01697 -0.00115 -0.01810 -2.34793 D86 -1.11492 0.00077 -0.01297 -0.00368 -0.01665 -1.13156 D87 3.01479 -0.00047 -0.02121 -0.00566 -0.02685 2.98794 D88 0.96522 0.00040 -0.01486 -0.00479 -0.01964 0.94558 D89 -0.88036 0.00006 0.01383 -0.00498 0.00865 -0.87171 D90 -3.06938 0.00048 0.01144 -0.00192 0.00982 -3.05956 D91 1.17625 -0.00044 0.00779 -0.00133 0.00646 1.18271 D92 1.28355 0.00004 0.01941 -0.00506 0.01414 1.29769 D93 -0.90546 0.00046 0.01702 -0.00200 0.01530 -0.89016 D94 -2.94303 -0.00046 0.01338 -0.00141 0.01195 -2.93108 D95 -2.99123 0.00066 0.01672 -0.00496 0.01154 -2.97969 D96 1.10294 0.00108 0.01433 -0.00191 0.01270 1.11564 D97 -0.93462 0.00016 0.01069 -0.00132 0.00935 -0.92527 D98 1.06603 -0.00135 -0.02288 0.00655 -0.01635 1.04968 D99 -1.18227 -0.00183 -0.01958 0.00397 -0.01579 -1.19806 D100 2.97838 -0.00062 -0.01850 0.00621 -0.01232 2.96606 D101 -3.07823 0.00056 -0.00905 0.00232 -0.00688 -3.08511 D102 0.95666 0.00009 -0.00575 -0.00026 -0.00632 0.95034 D103 -1.16587 0.00129 -0.00467 0.00198 -0.00285 -1.16872 D104 -0.98905 -0.00051 -0.02031 0.00106 -0.01932 -1.00837 D105 3.04584 -0.00099 -0.01701 -0.00152 -0.01877 3.02707 D106 0.92331 0.00022 -0.01593 0.00071 -0.01529 0.90801 D107 1.28408 0.00050 0.00967 -0.01256 -0.00285 1.28123 D108 -2.82467 -0.00024 -0.00293 -0.00733 -0.01246 -2.83714 D109 -0.79308 -0.00093 0.01243 -0.01707 -0.00255 -0.79563 D110 -0.89770 -0.00029 -0.00138 -0.01147 -0.01283 -0.91053 D111 1.27673 -0.00103 -0.01398 -0.00624 -0.02244 1.25429 D112 -2.97486 -0.00171 0.00138 -0.01598 -0.01253 -2.98739 D113 -2.97579 0.00094 0.01352 -0.01065 0.00292 -2.97287 D114 -0.80136 0.00020 0.00093 -0.00542 -0.00669 -0.80805 D115 1.23023 -0.00048 0.01629 -0.01516 0.00322 1.23346 D116 3.13719 -0.00024 0.00335 0.00551 0.00871 -3.13729 D117 -1.04975 0.00030 0.01078 0.00801 0.01873 -1.03101 D118 1.00467 0.00003 0.00779 0.00588 0.01364 1.01832 D119 -0.97458 -0.00050 0.00332 0.00773 0.01097 -0.96361 D120 1.12167 0.00005 0.01075 0.01024 0.02099 1.14266 D121 -3.10709 -0.00022 0.00776 0.00811 0.01590 -3.09119 D122 1.18902 -0.00020 0.00909 0.01067 0.01964 1.20865 D123 -2.99792 0.00034 0.01651 0.01318 0.02966 -2.96826 D124 -0.94350 0.00008 0.01352 0.01105 0.02457 -0.91893 D125 -0.92343 -0.00010 0.00155 0.00919 0.01067 -0.91276 D126 -2.99480 -0.00029 0.00419 0.00793 0.01205 -2.98275 D127 1.15039 -0.00012 0.00272 0.00860 0.01124 1.16163 D128 -2.93583 0.00018 -0.00172 0.00805 0.00632 -2.92951 D129 1.27598 0.00000 0.00093 0.00678 0.00770 1.28368 D130 -0.86202 0.00016 -0.00055 0.00745 0.00689 -0.85513 D131 1.21642 0.00013 -0.00619 0.00789 0.00178 1.21820 D132 -0.85495 -0.00006 -0.00355 0.00662 0.00315 -0.85180 D133 -2.99295 0.00011 -0.00502 0.00730 0.00235 -2.99060 D134 0.86909 0.00079 0.00962 0.01585 0.02545 0.89454 D135 3.02825 0.00040 0.01053 0.01555 0.02617 3.05442 D136 -1.24576 0.00009 0.01367 0.01244 0.02629 -1.21947 D137 -1.30301 0.00004 0.02157 0.00579 0.02945 -1.27356 D138 0.85615 -0.00035 0.02248 0.00550 0.03018 0.88632 D139 2.86532 -0.00066 0.02563 0.00239 0.03029 2.89562 D140 2.98649 0.00117 0.02278 0.01104 0.03132 3.01780 D141 -1.13754 0.00077 0.02369 0.01075 0.03204 -1.10550 D142 0.87163 0.00046 0.02684 0.00763 0.03216 0.90379 D143 2.69652 -0.00126 -0.19231 0.04764 -0.14345 2.55307 D144 -1.41824 -0.00130 -0.20077 0.05027 -0.15028 -1.56852 D145 0.60011 -0.00090 -0.21294 0.05628 -0.15551 0.44461 D146 -2.29412 -0.00033 0.22275 -0.07601 0.14719 -2.14693 D147 1.87383 -0.00091 0.21962 -0.07308 0.14758 2.02141 D148 -0.19565 0.00045 0.22914 -0.07387 0.15593 -0.03973 D149 -0.91442 -0.00003 -0.00398 -0.00867 -0.01235 -0.92678 D150 1.23957 -0.00016 -0.00560 -0.00908 -0.01450 1.22507 D151 -3.02700 -0.00024 -0.00579 -0.00804 -0.01365 -3.04066 D152 -3.06443 -0.00002 -0.00334 -0.00645 -0.00962 -3.07405 D153 -0.91044 -0.00016 -0.00496 -0.00686 -0.01177 -0.92220 D154 1.10617 -0.00024 -0.00515 -0.00581 -0.01092 1.09525 D155 1.19519 0.00000 -0.00688 -0.00949 -0.01632 1.17887 D156 -2.93400 -0.00013 -0.00851 -0.00990 -0.01847 -2.95247 D157 -0.91739 -0.00021 -0.00870 -0.00886 -0.01762 -0.93501 D158 0.96842 -0.00018 -0.00284 -0.00301 -0.00573 0.96269 D159 -1.14795 -0.00036 -0.01043 -0.00375 -0.01418 -1.16213 D160 3.11026 -0.00042 -0.00884 -0.00472 -0.01356 3.09670 D161 -1.17525 0.00012 -0.00001 -0.00241 -0.00229 -1.17754 D162 2.99157 -0.00006 -0.00760 -0.00316 -0.01074 2.98083 D163 0.96660 -0.00011 -0.00600 -0.00412 -0.01012 0.95648 D164 3.07954 -0.00014 -0.00273 -0.00458 -0.00717 3.07237 D165 0.96317 -0.00032 -0.01032 -0.00532 -0.01562 0.94755 D166 -1.06180 -0.00037 -0.00873 -0.00628 -0.01500 -1.07680 D167 -0.91660 0.00085 0.12386 -0.01748 0.10360 -0.81300 D168 -3.01505 0.00068 0.12720 -0.02132 0.10448 -2.91056 D169 1.19879 0.00051 0.12670 -0.01983 0.10601 1.30480 D170 0.86449 -0.00172 0.02512 -0.03527 -0.00888 0.85562 D171 -1.24195 -0.00064 0.02372 -0.02971 -0.00551 -1.24746 D172 2.90969 -0.00040 0.02202 -0.02715 -0.00390 2.90579 D173 2.90274 -0.00054 0.02284 -0.02849 -0.00527 2.89747 D174 0.79629 0.00054 0.02143 -0.02293 -0.00190 0.79439 D175 -1.33524 0.00079 0.01974 -0.02038 -0.00029 -1.33554 D176 -1.23920 -0.00109 0.01917 -0.03296 -0.01379 -1.25299 D177 2.93754 -0.00001 0.01776 -0.02740 -0.01042 2.92712 D178 0.80600 0.00024 0.01607 -0.02484 -0.00881 0.79719 D179 -0.39372 0.00037 -0.16579 0.06784 -0.09788 -0.49160 D180 1.72002 -0.00001 -0.16344 0.06324 -0.09941 1.62061 D181 -2.49707 0.00025 -0.16126 0.06251 -0.09899 -2.59606 Item Value Threshold Converged? Maximum Force 0.004173 0.000450 NO RMS Force 0.000911 0.000300 NO Maximum Displacement 0.452470 0.001800 NO RMS Displacement 0.064826 0.001200 NO Predicted change in Energy=-1.041276D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298991 0.365470 1.766655 2 6 0 2.538523 -0.992755 1.683971 3 6 0 3.647781 0.721535 0.294022 4 6 0 2.468017 -1.244684 0.190932 5 6 0 3.767389 -0.688693 -0.394150 6 6 0 2.608332 1.685358 -0.373587 7 6 0 1.260471 1.181991 -0.941036 8 8 0 1.171276 1.007457 -2.151743 9 6 0 1.356487 -1.454974 -0.528023 10 1 0 1.447103 -1.508550 -1.608839 11 6 0 -0.049996 -1.442360 -0.013023 12 6 0 -0.860762 -0.160330 -0.440948 13 6 0 -0.083019 1.187611 -0.146129 14 6 0 -2.266427 -0.207867 0.255457 15 6 0 -2.139906 0.106065 1.764147 16 6 0 -1.359531 1.394550 2.056830 17 6 0 0.019134 1.414101 1.374142 18 6 0 -0.753486 2.443401 -0.783746 19 1 0 -1.009188 -0.214028 -1.522841 20 16 0 -3.482820 0.959476 -0.576911 21 6 0 -4.981249 -0.056059 -0.318555 22 6 0 -4.630146 -1.480359 -0.715383 23 16 0 -3.055119 -1.926669 0.110503 24 6 0 5.026951 -1.428432 0.120086 25 6 0 3.871882 -0.648345 -1.923529 26 1 0 4.211323 0.271634 2.361672 27 1 0 2.698665 1.147199 2.237087 28 1 0 1.564810 -0.975119 2.173328 29 1 0 3.106538 -1.790604 2.175309 30 1 0 4.606750 1.251222 0.246032 31 1 0 3.088977 2.144039 -1.242056 32 1 0 2.405389 2.489667 0.342660 33 1 0 -0.061009 -1.544370 1.073690 34 1 0 -0.595086 -2.303087 -0.409229 35 1 0 -3.138765 0.154284 2.206287 36 1 0 -1.632220 -0.737473 2.247983 37 1 0 -1.955166 2.258975 1.746395 38 1 0 -1.226798 1.488526 3.140380 39 1 0 0.636141 0.640742 1.827759 40 1 0 0.511455 2.371148 1.577967 41 1 0 -0.060075 3.290778 -0.727332 42 1 0 -1.661713 2.744192 -0.264996 43 1 0 -0.985059 2.266528 -1.834578 44 1 0 -5.765995 0.363734 -0.955061 45 1 0 -5.303463 -0.002835 0.724599 46 1 0 -4.520313 -1.565365 -1.798879 47 1 0 -5.384086 -2.196277 -0.373889 48 1 0 5.073534 -1.525942 1.206148 49 1 0 5.929378 -0.897536 -0.201563 50 1 0 5.062594 -2.437319 -0.303747 51 1 0 3.062787 -0.095796 -2.396370 52 1 0 3.876063 -1.667142 -2.327359 53 1 0 4.817621 -0.177116 -2.212898 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4954445 0.1480818 0.1416073 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.0253964739 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2527.9441623047 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= 0.999916 0.012913 -0.000570 -0.000139 Ang= 1.48 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= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2962 90. Iteration 1 A^-1*A deviation from unit magnitude is 5.66D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 2.14D-15 for 2950 1877. Error on total polarization charges = 0.01147 SCF Done: E(RB3LYP) = -1651.88221927 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000189122 0.000199821 -0.000056676 2 6 -0.000264964 0.000236709 0.000090921 3 6 -0.000163257 -0.000220943 0.000198490 4 6 0.000628863 0.000120501 -0.000045973 5 6 -0.000019234 0.000285848 -0.000002382 6 6 -0.000015883 0.000080017 -0.000177830 7 6 0.000377691 -0.000098135 0.000157524 8 8 -0.000804416 0.000163182 0.000036629 9 6 0.000046172 0.000028228 0.000200352 10 1 0.000003274 -0.000002195 0.000056637 11 6 -0.000117788 0.000156109 -0.000181280 12 6 -0.000363209 0.000152850 0.000074552 13 6 -0.000012435 0.000188520 -0.000368714 14 6 0.002634529 -0.001076026 -0.000842993 15 6 0.000251545 0.000271507 0.000314388 16 6 -0.000016644 -0.000040280 -0.000046003 17 6 -0.000281475 -0.000379622 -0.000262341 18 6 0.000091987 -0.000469866 -0.000039249 19 1 0.000057280 -0.000042420 0.000010475 20 16 -0.000418053 0.001016572 0.000878284 21 6 -0.000072626 0.000971414 -0.000898352 22 6 0.000095441 0.000035733 0.000465837 23 16 -0.001834033 -0.000298938 0.000706468 24 6 -0.000091480 -0.000070022 -0.000227603 25 6 0.000150061 -0.000184853 0.000146065 26 1 -0.000136582 -0.000099810 0.000064969 27 1 -0.000064601 0.000108845 -0.000047437 28 1 0.000117497 -0.000032616 0.000019909 29 1 0.000046960 0.000096003 -0.000022410 30 1 -0.000099918 -0.000106264 0.000000017 31 1 -0.000043647 -0.000033347 -0.000044816 32 1 0.000005507 -0.000045439 0.000028211 33 1 -0.000131394 0.000075051 0.000133395 34 1 -0.000005272 0.000127247 0.000231089 35 1 0.000049956 -0.000322419 -0.000107100 36 1 0.000246893 -0.000153199 -0.000044286 37 1 -0.000087916 -0.000062169 0.000102407 38 1 -0.000033322 0.000005797 -0.000024924 39 1 0.000175587 -0.000194887 0.000043603 40 1 0.000076257 -0.000060319 0.000011681 41 1 0.000023352 -0.000210381 0.000053316 42 1 -0.000087636 -0.000218013 -0.000347904 43 1 0.000029834 0.000079288 0.000098751 44 1 -0.000050806 0.000184547 -0.000039027 45 1 0.000113240 0.000024711 -0.000323248 46 1 -0.000294296 -0.000187020 0.000072408 47 1 0.000264155 0.000084776 -0.000023492 48 1 0.000039603 -0.000021671 -0.000147780 49 1 0.000049969 -0.000046011 -0.000012243 50 1 -0.000030100 -0.000001659 -0.000011497 51 1 0.000028036 -0.000041669 0.000040381 52 1 0.000058239 0.000063644 0.000030130 53 1 0.000068179 -0.000036726 0.000078670 ------------------------------------------------------------------- Cartesian Forces: Max 0.002634529 RMS 0.000363249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001394226 RMS 0.000266649 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 8 9 10 DE= -5.71D-04 DEPred=-1.04D-03 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 4.89D-01 DXNew= 1.5000D-01 1.4662D+00 Trust test= 5.48D-01 RLast= 4.89D-01 DXMaxT set to 1.50D-01 ITU= 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00221 0.00230 0.00239 0.00294 0.00372 Eigenvalues --- 0.00485 0.00578 0.00676 0.00809 0.00957 Eigenvalues --- 0.01215 0.01499 0.01751 0.01759 0.02029 Eigenvalues --- 0.02223 0.02486 0.02833 0.02958 0.03385 Eigenvalues --- 0.03559 0.03832 0.03978 0.04102 0.04187 Eigenvalues --- 0.04266 0.04338 0.04365 0.04656 0.04684 Eigenvalues --- 0.04771 0.04851 0.04992 0.05057 0.05145 Eigenvalues --- 0.05194 0.05246 0.05312 0.05411 0.05476 Eigenvalues --- 0.05550 0.05629 0.05651 0.05699 0.05806 Eigenvalues --- 0.05879 0.05930 0.06071 0.06353 0.06507 Eigenvalues --- 0.06684 0.07027 0.07114 0.07471 0.07635 Eigenvalues --- 0.07801 0.08071 0.08167 0.08292 0.08326 Eigenvalues --- 0.08439 0.08862 0.09398 0.09550 0.09596 Eigenvalues --- 0.09959 0.10153 0.10582 0.10738 0.10924 Eigenvalues --- 0.11024 0.11089 0.11663 0.11895 0.12221 Eigenvalues --- 0.12496 0.14500 0.15102 0.15639 0.15776 Eigenvalues --- 0.15933 0.15956 0.15997 0.16000 0.16002 Eigenvalues --- 0.16018 0.16047 0.16060 0.16348 0.17210 Eigenvalues --- 0.18202 0.19640 0.20339 0.20414 0.20838 Eigenvalues --- 0.21073 0.21373 0.22530 0.23630 0.24216 Eigenvalues --- 0.24483 0.24924 0.25344 0.25625 0.25772 Eigenvalues --- 0.26552 0.26654 0.26843 0.27388 0.27494 Eigenvalues --- 0.27620 0.28419 0.28507 0.28739 0.28873 Eigenvalues --- 0.29094 0.30016 0.30283 0.30613 0.31484 Eigenvalues --- 0.32629 0.33491 0.33619 0.33789 0.33833 Eigenvalues --- 0.33840 0.33869 0.33969 0.33991 0.34032 Eigenvalues --- 0.34048 0.34050 0.34064 0.34066 0.34086 Eigenvalues --- 0.34109 0.34134 0.34159 0.34196 0.34291 Eigenvalues --- 0.34294 0.34341 0.34361 0.34399 0.34529 Eigenvalues --- 0.34561 0.34907 0.34931 0.35156 0.35977 Eigenvalues --- 0.37972 0.54100 0.85947 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.75236093D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.70310 0.29250 -0.17612 0.18053 Iteration 1 RMS(Cart)= 0.05163722 RMS(Int)= 0.00198692 Iteration 2 RMS(Cart)= 0.00326364 RMS(Int)= 0.00005172 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00005160 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94575 -0.00014 -0.00046 0.00080 0.00034 2.94609 R2 2.93795 -0.00001 -0.00113 0.00211 0.00099 2.93894 R3 2.06595 -0.00006 0.00055 -0.00105 -0.00050 2.06545 R4 2.06387 -0.00005 -0.00031 0.00055 0.00024 2.06411 R5 2.86442 0.00009 -0.00050 0.00099 0.00048 2.86490 R6 2.05963 0.00004 0.00002 0.00017 0.00019 2.05982 R7 2.07062 0.00000 0.00003 0.00009 0.00012 2.07075 R8 2.97392 -0.00045 -0.00128 0.00211 0.00081 2.97473 R9 2.96097 0.00009 -0.00060 0.00109 0.00049 2.96146 R10 2.07224 -0.00012 0.00021 -0.00051 -0.00030 2.07194 R11 2.89061 -0.00044 -0.00096 0.00232 0.00135 2.89196 R12 2.53295 0.00004 0.00063 -0.00123 -0.00062 2.53233 R13 2.92642 -0.00002 -0.00053 0.00080 0.00027 2.92669 R14 2.89785 0.00034 -0.00011 0.00044 0.00033 2.89818 R15 2.92273 0.00019 -0.00037 0.00024 -0.00011 2.92262 R16 2.06633 -0.00006 0.00028 -0.00036 -0.00008 2.06625 R17 2.07105 -0.00003 0.00015 -0.00024 -0.00009 2.07095 R18 2.31769 0.00004 0.00008 -0.00035 -0.00027 2.31742 R19 2.94996 0.00062 -0.00117 0.00199 0.00082 2.95078 R20 2.05211 0.00005 0.00047 -0.00123 -0.00075 2.05136 R21 2.83054 -0.00006 0.00037 -0.00069 -0.00033 2.83021 R22 2.97838 0.00016 -0.00241 0.00528 0.00286 2.98124 R23 2.06272 -0.00009 -0.00019 -0.00012 -0.00032 2.06241 R24 2.06573 -0.00008 0.00051 -0.00022 0.00029 2.06602 R25 2.99314 -0.00077 -0.00237 0.00243 0.00007 2.99321 R26 2.96581 -0.00003 -0.00263 0.00156 -0.00106 2.96474 R27 2.06613 0.00003 0.00013 -0.00006 0.00007 2.06620 R28 2.91101 0.00001 -0.00037 0.00081 0.00044 2.91145 R29 2.94766 0.00019 -0.00048 0.00044 -0.00003 2.94763 R30 2.92188 -0.00036 -0.00015 -0.00116 -0.00131 2.92057 R31 3.55306 -0.00139 -0.00266 -0.01067 -0.01331 3.53975 R32 3.58417 0.00094 -0.00129 0.00993 0.00854 3.59272 R33 2.89988 -0.00051 0.00031 -0.00055 -0.00023 2.89964 R34 2.06623 0.00030 0.00022 0.00039 0.00060 2.06683 R35 2.07302 -0.00026 0.00037 -0.00161 -0.00124 2.07178 R36 2.90745 -0.00015 -0.00025 0.00093 0.00067 2.90813 R37 2.06869 -0.00004 -0.00006 0.00000 -0.00007 2.06863 R38 2.07055 0.00002 -0.00003 0.00013 0.00011 2.07065 R39 2.05672 -0.00025 0.00046 -0.00088 -0.00042 2.05631 R40 2.06997 0.00001 0.00019 -0.00039 -0.00020 2.06978 R41 2.07186 -0.00015 0.00008 -0.00030 -0.00022 2.07164 R42 2.05664 0.00029 0.00016 -0.00024 -0.00008 2.05656 R43 2.06072 0.00004 0.00061 -0.00055 0.00006 2.06078 R44 3.45533 -0.00030 -0.00145 -0.00001 -0.00139 3.45394 R45 2.87175 0.00044 0.00070 0.00212 0.00291 2.87466 R46 2.06767 -0.00017 0.00018 -0.00085 -0.00067 2.06700 R47 2.06562 0.00034 0.00004 0.00061 0.00065 2.06628 R48 3.46495 -0.00015 0.00011 0.00661 0.00666 3.47161 R49 2.06426 0.00014 -0.00016 0.00018 0.00002 2.06428 R50 2.06800 -0.00015 0.00011 -0.00043 -0.00032 2.06769 R51 2.06250 0.00013 0.00068 -0.00096 -0.00028 2.06222 R52 2.06982 -0.00004 0.00017 -0.00037 -0.00020 2.06962 R53 2.06902 0.00003 -0.00010 0.00021 0.00011 2.06912 R54 2.05583 0.00005 0.00008 -0.00017 -0.00009 2.05574 R55 2.07099 -0.00006 0.00010 -0.00007 0.00003 2.07102 R56 2.07028 0.00001 -0.00008 0.00004 -0.00005 2.07023 A1 1.83253 -0.00012 0.00005 -0.00036 -0.00030 1.83223 A2 1.94035 0.00001 0.00039 -0.00036 0.00003 1.94038 A3 1.95881 0.00001 -0.00020 -0.00005 -0.00026 1.95855 A4 1.92620 0.00003 0.00039 0.00066 0.00105 1.92726 A5 1.94700 0.00007 -0.00063 0.00046 -0.00016 1.94683 A6 1.86054 -0.00001 0.00001 -0.00033 -0.00032 1.86022 A7 1.79236 0.00002 -0.00054 0.00093 0.00039 1.79275 A8 1.98005 -0.00005 0.00057 -0.00087 -0.00031 1.97974 A9 1.93667 -0.00007 -0.00093 0.00085 -0.00005 1.93662 A10 1.98601 0.00000 0.00201 -0.00231 -0.00031 1.98570 A11 1.92280 0.00004 -0.00147 0.00170 0.00023 1.92303 A12 1.84791 0.00005 0.00022 -0.00015 0.00005 1.84796 A13 1.79879 -0.00003 -0.00221 0.00211 -0.00008 1.79871 A14 1.97756 0.00040 0.00063 -0.00107 -0.00046 1.97710 A15 1.92652 -0.00013 -0.00185 0.00281 0.00096 1.92749 A16 1.99909 -0.00029 0.00301 -0.00315 -0.00014 1.99895 A17 1.92543 -0.00002 -0.00029 -0.00018 -0.00045 1.92498 A18 1.83834 0.00006 0.00050 -0.00031 0.00020 1.83855 A19 1.85129 -0.00015 -0.00170 0.00280 0.00112 1.85242 A20 2.20555 0.00056 0.00189 -0.00139 0.00051 2.20607 A21 2.16071 -0.00035 0.00030 -0.00142 -0.00115 2.15956 A22 1.66483 0.00013 -0.00038 -0.00015 -0.00050 1.66432 A23 1.92268 -0.00010 -0.00312 0.00444 0.00133 1.92401 A24 2.00173 -0.00013 0.00239 -0.00205 0.00032 2.00205 A25 1.97173 -0.00021 -0.00106 0.00117 0.00013 1.97185 A26 2.03635 -0.00010 0.00011 -0.00020 -0.00009 2.03626 A27 1.86327 0.00035 0.00157 -0.00251 -0.00095 1.86232 A28 2.13442 -0.00008 0.00119 -0.00219 -0.00098 2.13344 A29 1.88056 -0.00030 -0.00060 0.00137 0.00076 1.88132 A30 1.87111 0.00036 0.00035 0.00007 0.00042 1.87153 A31 1.80102 0.00008 -0.00005 -0.00039 -0.00045 1.80057 A32 1.89363 -0.00008 0.00007 -0.00006 0.00002 1.89364 A33 1.86775 0.00000 -0.00138 0.00176 0.00038 1.86814 A34 2.06220 -0.00058 -0.00063 -0.00024 -0.00078 2.06142 A35 2.16763 0.00069 -0.00076 0.00075 0.00001 2.16764 A36 2.02705 -0.00005 -0.00241 0.00206 -0.00026 2.02680 A37 2.06280 -0.00017 -0.00034 0.00090 0.00054 2.06334 A38 2.20550 0.00034 0.00050 -0.00113 -0.00059 2.20491 A39 2.00532 -0.00016 -0.00033 0.00056 0.00021 2.00552 A40 1.97853 -0.00011 -0.00148 0.00111 -0.00036 1.97817 A41 1.92942 -0.00006 0.00099 -0.00227 -0.00125 1.92817 A42 1.91450 -0.00009 0.00089 -0.00341 -0.00254 1.91196 A43 1.91892 0.00026 -0.00066 0.00255 0.00188 1.92081 A44 1.86039 -0.00002 0.00004 0.00093 0.00096 1.86135 A45 1.85691 0.00004 0.00029 0.00118 0.00147 1.85838 A46 1.97047 0.00015 -0.00109 0.00152 0.00044 1.97090 A47 1.89191 0.00066 -0.00119 0.00289 0.00168 1.89359 A48 1.87397 -0.00022 -0.00006 -0.00031 -0.00039 1.87358 A49 1.96381 -0.00067 0.00115 -0.00231 -0.00115 1.96266 A50 1.86778 0.00006 0.00111 -0.00108 0.00004 1.86783 A51 1.89231 0.00002 0.00009 -0.00081 -0.00069 1.89162 A52 1.90154 -0.00033 0.00018 -0.00173 -0.00152 1.90002 A53 2.03309 0.00016 0.00091 0.00021 0.00110 2.03419 A54 1.73622 0.00048 0.00013 0.00151 0.00164 1.73787 A55 1.91919 0.00036 -0.00069 0.00070 -0.00001 1.91917 A56 1.98013 -0.00053 -0.00244 0.00106 -0.00139 1.97874 A57 1.88973 -0.00019 0.00185 -0.00163 0.00024 1.88997 A58 1.93214 0.00064 0.00010 0.00041 0.00047 1.93260 A59 1.94356 -0.00037 -0.00089 0.00713 0.00628 1.94985 A60 1.94548 -0.00072 0.00030 -0.00879 -0.00842 1.93705 A61 1.93783 -0.00055 0.00157 -0.00362 -0.00198 1.93585 A62 1.86774 0.00007 -0.00021 0.01050 0.01034 1.87808 A63 1.83360 0.00094 -0.00092 -0.00595 -0.00700 1.82659 A64 1.98034 -0.00039 0.00063 -0.00310 -0.00246 1.97789 A65 1.90579 0.00007 -0.00013 0.00114 0.00101 1.90680 A66 1.88820 0.00011 0.00061 -0.00035 0.00026 1.88846 A67 1.92881 0.00012 -0.00044 0.00057 0.00012 1.92893 A68 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-0.92592 D154 1.09525 0.00007 0.00271 -0.00518 -0.00246 1.09279 D155 1.17887 0.00020 0.00317 -0.00507 -0.00190 1.17697 D156 -2.95247 -0.00001 0.00364 -0.00674 -0.00311 -2.95557 D157 -0.93501 0.00000 0.00344 -0.00529 -0.00185 -0.93686 D158 0.96269 -0.00008 0.00037 -0.00138 -0.00101 0.96168 D159 -1.16213 -0.00016 0.00189 -0.00335 -0.00146 -1.16359 D160 3.09670 -0.00022 0.00176 -0.00322 -0.00146 3.09524 D161 -1.17754 0.00011 -0.00027 0.00030 0.00003 -1.17751 D162 2.98083 0.00003 0.00124 -0.00166 -0.00042 2.98041 D163 0.95648 -0.00003 0.00112 -0.00154 -0.00042 0.95605 D164 3.07237 0.00008 0.00063 -0.00182 -0.00119 3.07117 D165 0.94755 0.00001 0.00214 -0.00378 -0.00164 0.94591 D166 -1.07680 -0.00006 0.00201 -0.00366 -0.00164 -1.07844 D167 -0.81300 -0.00064 -0.01603 -0.04269 -0.05867 -0.87167 D168 -2.91056 -0.00027 -0.01623 -0.04417 -0.06041 -2.97097 D169 1.30480 -0.00008 -0.01703 -0.04189 -0.05892 1.24587 D170 0.85562 0.00064 0.00435 -0.03226 -0.02800 0.82761 D171 -1.24746 0.00036 0.00342 -0.02778 -0.02441 -1.27187 D172 2.90579 0.00039 0.00294 -0.02372 -0.02087 2.88492 D173 2.89747 0.00020 0.00328 -0.02665 -0.02340 2.87408 D174 0.79439 -0.00008 0.00235 -0.02218 -0.01980 0.77459 D175 -1.33554 -0.00005 0.00187 -0.01811 -0.01626 -1.35180 D176 -1.25299 0.00019 0.00525 -0.03035 -0.02514 -1.27812 D177 2.92712 -0.00009 0.00432 -0.02588 -0.02154 2.90558 D178 0.79719 -0.00006 0.00384 -0.02181 -0.01800 0.77919 D179 -0.49160 0.00025 0.01118 0.09100 0.10211 -0.38949 D180 1.62061 0.00053 0.01146 0.08948 0.10084 1.72146 D181 -2.59606 0.00050 0.01165 0.08743 0.09904 -2.49701 Item Value Threshold Converged? Maximum Force 0.001394 0.000450 NO RMS Force 0.000267 0.000300 YES Maximum Displacement 0.342922 0.001800 NO RMS Displacement 0.051975 0.001200 NO Predicted change in Energy=-3.357132D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.291694 0.329139 1.794054 2 6 0 2.529718 -1.025767 1.675258 3 6 0 3.650058 0.718351 0.331589 4 6 0 2.473466 -1.246722 0.176462 5 6 0 3.777219 -0.676584 -0.386720 6 6 0 2.612407 1.694354 -0.321568 7 6 0 1.273111 1.198104 -0.914817 8 8 0 1.199444 1.048550 -2.129760 9 6 0 1.369774 -1.445090 -0.557200 10 1 0 1.470689 -1.478684 -1.637509 11 6 0 -0.041267 -1.445152 -0.055188 12 6 0 -0.851365 -0.155675 -0.467293 13 6 0 -0.081090 1.188482 -0.137463 14 6 0 -2.264814 -0.218105 0.210670 15 6 0 -2.157201 0.062036 1.726752 16 6 0 -1.387824 1.348745 2.053712 17 6 0 -0.000835 1.387904 1.388140 18 6 0 -0.747646 2.452896 -0.761959 19 1 0 -0.987324 -0.188775 -1.551686 20 16 0 -3.475970 0.957074 -0.602200 21 6 0 -4.971083 -0.011778 -0.194016 22 6 0 -4.704734 -1.446876 -0.622512 23 16 0 -3.046705 -1.937934 -0.002243 24 6 0 5.033802 -1.427213 0.119390 25 6 0 3.893171 -0.602904 -1.914204 26 1 0 4.199380 0.220438 2.393146 27 1 0 2.689101 1.100787 2.278322 28 1 0 1.551015 -1.016152 2.155017 29 1 0 3.091285 -1.834746 2.155833 30 1 0 4.608123 1.250623 0.300886 31 1 0 3.098456 2.177331 -1.173647 32 1 0 2.397882 2.478989 0.412821 33 1 0 -0.060760 -1.568770 1.028992 34 1 0 -0.578657 -2.299960 -0.474475 35 1 0 -3.161119 0.095173 2.159507 36 1 0 -1.652414 -0.789802 2.197411 37 1 0 -1.984014 2.215592 1.751324 38 1 0 -1.268919 1.422629 3.140476 39 1 0 0.615530 0.610433 1.835023 40 1 0 0.482908 2.344007 1.615067 41 1 0 -0.060924 3.303490 -0.680151 42 1 0 -1.665859 2.736810 -0.251431 43 1 0 -0.960974 2.294034 -1.819543 44 1 0 -5.805056 0.430988 -0.746161 45 1 0 -5.183083 0.051242 0.876808 46 1 0 -4.731140 -1.536316 -1.710894 47 1 0 -5.430760 -2.140973 -0.188544 48 1 0 5.073984 -1.549366 1.203067 49 1 0 5.937222 -0.887954 -0.184719 50 1 0 5.073764 -2.426209 -0.327028 51 1 0 3.088151 -0.039401 -2.380920 52 1 0 3.900178 -1.612777 -2.339868 53 1 0 4.841211 -0.126202 -2.186484 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4987358 0.1477542 0.1411273 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.9643632778 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2527.8830113415 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= 0.999958 -0.009084 0.000945 0.000157 Ang= -1.05 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= 26516187. Iteration 1 A*A^-1 deviation from unit magnitude is 8.55D-15 for 2959. Iteration 1 A*A^-1 deviation from orthogonality is 3.21D-15 for 2953 1015. Iteration 1 A^-1*A deviation from unit magnitude is 8.33D-15 for 2959. Iteration 1 A^-1*A deviation from orthogonality is 4.09D-15 for 2943 540. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88266907 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026618 -0.000194959 0.000219940 2 6 -0.000212047 0.000312678 0.000197479 3 6 -0.000406602 -0.000221746 0.000101621 4 6 0.000634567 0.000616621 0.000114956 5 6 -0.000164641 0.000052296 -0.000189960 6 6 -0.000257490 0.000016912 -0.000449016 7 6 0.001167850 0.000151089 0.000089177 8 8 -0.000903242 -0.000193293 0.000089477 9 6 -0.000018092 -0.000305345 0.000158043 10 1 0.000090221 -0.000007030 0.000336101 11 6 0.000478824 -0.000269464 -0.000471952 12 6 -0.000379255 -0.000045715 -0.000185155 13 6 -0.000171523 0.000084074 -0.000397848 14 6 0.001600222 -0.000607659 -0.000577952 15 6 0.000327111 0.000125696 0.000356805 16 6 -0.000082084 0.000005124 0.000029835 17 6 -0.000196409 -0.000204954 -0.000143622 18 6 -0.000000863 -0.000460319 -0.000191946 19 1 -0.000061813 -0.000023421 0.000080440 20 16 -0.000114750 0.000686198 0.000054713 21 6 -0.000301228 0.000630716 0.000060208 22 6 0.000287110 -0.000496695 -0.000210938 23 16 -0.001724210 0.000687421 0.001211556 24 6 0.000084394 -0.000089400 -0.000221379 25 6 0.000209463 -0.000154203 0.000064844 26 1 -0.000213670 0.000044519 0.000117887 27 1 -0.000020013 0.000021135 -0.000034576 28 1 0.000196592 0.000019829 0.000065778 29 1 0.000038830 0.000088181 0.000040192 30 1 -0.000096573 0.000012514 -0.000068636 31 1 -0.000067777 0.000020949 -0.000028672 32 1 0.000005214 0.000003260 0.000062827 33 1 0.000079187 -0.000150097 0.000099542 34 1 -0.000099645 -0.000278632 0.000141825 35 1 0.000003822 0.000147218 -0.000268008 36 1 0.000108135 -0.000073756 0.000007717 37 1 -0.000106131 0.000019833 0.000071037 38 1 -0.000004022 0.000045040 0.000046729 39 1 -0.000109034 0.000025135 -0.000117175 40 1 0.000092385 0.000067050 -0.000008251 41 1 -0.000123719 -0.000052642 0.000055872 42 1 -0.000063254 -0.000079811 -0.000139651 43 1 0.000040768 -0.000113349 0.000152563 44 1 -0.000115051 0.000027547 -0.000067445 45 1 0.000169338 -0.000026797 -0.000029900 46 1 -0.000221849 0.000149668 0.000017650 47 1 0.000386653 -0.000019561 -0.000009291 48 1 0.000067941 -0.000030861 -0.000324347 49 1 0.000012409 0.000065975 -0.000010876 50 1 0.000058309 -0.000049141 -0.000031724 51 1 -0.000071667 -0.000031791 0.000066462 52 1 0.000082915 0.000023756 0.000049579 53 1 0.000057779 0.000030210 0.000017464 ------------------------------------------------------------------- Cartesian Forces: Max 0.001724210 RMS 0.000319884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001116516 RMS 0.000223633 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 9 10 11 DE= -4.50D-04 DEPred=-3.36D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 2.5227D-01 1.1033D+00 Trust test= 1.34D+00 RLast= 3.68D-01 DXMaxT set to 2.52D-01 ITU= 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00152 0.00230 0.00239 0.00291 0.00371 Eigenvalues --- 0.00484 0.00577 0.00676 0.00809 0.00982 Eigenvalues --- 0.01210 0.01506 0.01739 0.01766 0.02026 Eigenvalues --- 0.02221 0.02496 0.02839 0.02968 0.03357 Eigenvalues --- 0.03545 0.03833 0.03982 0.04100 0.04198 Eigenvalues --- 0.04245 0.04313 0.04365 0.04688 0.04737 Eigenvalues --- 0.04792 0.04892 0.04990 0.05055 0.05140 Eigenvalues --- 0.05206 0.05241 0.05314 0.05410 0.05476 Eigenvalues --- 0.05543 0.05626 0.05644 0.05692 0.05809 Eigenvalues --- 0.05881 0.05926 0.06066 0.06370 0.06506 Eigenvalues --- 0.06692 0.07104 0.07155 0.07294 0.07657 Eigenvalues --- 0.07958 0.08074 0.08183 0.08301 0.08320 Eigenvalues --- 0.08469 0.08937 0.09216 0.09559 0.09656 Eigenvalues --- 0.10007 0.10087 0.10581 0.10729 0.10926 Eigenvalues --- 0.11059 0.11126 0.11678 0.11792 0.12235 Eigenvalues --- 0.12450 0.14509 0.14848 0.15616 0.15749 Eigenvalues --- 0.15923 0.15961 0.15997 0.16000 0.16007 Eigenvalues --- 0.16011 0.16051 0.16082 0.16351 0.17441 Eigenvalues --- 0.18236 0.19492 0.20286 0.20388 0.20889 Eigenvalues --- 0.21084 0.21417 0.22366 0.23870 0.24175 Eigenvalues --- 0.24471 0.24935 0.25318 0.25470 0.26366 Eigenvalues --- 0.26564 0.26720 0.26835 0.27410 0.27487 Eigenvalues --- 0.27797 0.28445 0.28598 0.28751 0.28893 Eigenvalues --- 0.29285 0.30065 0.30331 0.30937 0.31595 Eigenvalues --- 0.32613 0.33491 0.33622 0.33785 0.33831 Eigenvalues --- 0.33846 0.33860 0.33979 0.34003 0.34036 Eigenvalues --- 0.34050 0.34051 0.34066 0.34070 0.34098 Eigenvalues --- 0.34120 0.34157 0.34189 0.34221 0.34290 Eigenvalues --- 0.34298 0.34339 0.34358 0.34404 0.34529 Eigenvalues --- 0.34636 0.34889 0.35042 0.35168 0.35916 Eigenvalues --- 0.38737 0.54177 0.85956 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-5.75880815D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.52442 -0.52258 0.11589 -0.00640 -0.11134 Iteration 1 RMS(Cart)= 0.06123987 RMS(Int)= 0.00317524 Iteration 2 RMS(Cart)= 0.00507558 RMS(Int)= 0.00102737 Iteration 3 RMS(Cart)= 0.00001549 RMS(Int)= 0.00102732 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00102732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94609 -0.00036 0.00025 -0.00115 -0.00092 2.94517 R2 2.93894 -0.00045 0.00002 -0.00067 -0.00065 2.93830 R3 2.06545 0.00009 0.00001 -0.00007 -0.00006 2.06539 R4 2.06411 0.00000 -0.00005 0.00045 0.00039 2.06450 R5 2.86490 -0.00009 -0.00006 -0.00011 -0.00019 2.86471 R6 2.05982 0.00000 0.00013 -0.00023 -0.00011 2.05971 R7 2.07075 -0.00002 0.00011 0.00002 0.00013 2.07088 R8 2.97473 -0.00060 0.00012 -0.00153 -0.00143 2.97330 R9 2.96146 -0.00004 -0.00021 0.00058 0.00036 2.96182 R10 2.07194 -0.00003 -0.00004 -0.00014 -0.00018 2.07176 R11 2.89196 -0.00059 0.00040 -0.00114 -0.00073 2.89124 R12 2.53233 0.00038 0.00013 -0.00017 -0.00006 2.53228 R13 2.92669 -0.00016 -0.00031 0.00015 -0.00016 2.92653 R14 2.89818 0.00022 0.00003 0.00018 0.00021 2.89839 R15 2.92262 0.00016 -0.00020 0.00004 -0.00014 2.92248 R16 2.06625 -0.00003 0.00005 0.00013 0.00019 2.06644 R17 2.07095 -0.00004 0.00007 -0.00026 -0.00019 2.07076 R18 2.31742 0.00025 -0.00008 0.00022 0.00014 2.31757 R19 2.95078 0.00018 0.00018 -0.00030 -0.00014 2.95064 R20 2.05136 0.00031 -0.00028 0.00041 0.00013 2.05149 R21 2.83021 0.00012 -0.00012 0.00055 0.00045 2.83066 R22 2.98124 -0.00089 0.00035 -0.00120 -0.00083 2.98042 R23 2.06241 -0.00014 -0.00039 -0.00046 -0.00085 2.06155 R24 2.06602 0.00030 0.00062 0.00137 0.00198 2.06801 R25 2.99321 -0.00072 -0.00137 -0.00027 -0.00160 2.99162 R26 2.96474 -0.00104 -0.00326 -0.00454 -0.00749 2.95726 R27 2.06620 0.00008 0.00014 0.00031 0.00045 2.06665 R28 2.91145 0.00000 0.00013 0.00040 0.00029 2.91175 R29 2.94763 0.00001 -0.00066 0.00004 -0.00062 2.94701 R30 2.92057 0.00009 -0.00101 0.00012 -0.00065 2.91992 R31 3.53975 -0.00087 -0.01073 -0.01031 -0.02229 3.51746 R32 3.59272 0.00042 0.00611 0.00493 0.00939 3.60211 R33 2.89964 -0.00020 0.00036 -0.00089 -0.00053 2.89911 R34 2.06683 0.00008 0.00046 0.00020 0.00066 2.06750 R35 2.07178 -0.00013 -0.00061 -0.00107 -0.00168 2.07010 R36 2.90813 -0.00025 0.00067 -0.00129 -0.00094 2.90719 R37 2.06863 -0.00008 -0.00010 -0.00023 -0.00033 2.06830 R38 2.07065 -0.00003 0.00005 -0.00003 0.00002 2.07068 R39 2.05631 0.00013 0.00006 0.00002 0.00008 2.05639 R40 2.06978 0.00012 -0.00006 0.00035 0.00029 2.07007 R41 2.07164 -0.00010 -0.00007 -0.00026 -0.00034 2.07130 R42 2.05656 0.00010 -0.00011 0.00000 -0.00011 2.05645 R43 2.06078 0.00020 0.00042 0.00082 0.00123 2.06201 R44 3.45394 -0.00033 -0.00179 -0.00106 -0.00218 3.45176 R45 2.87466 0.00009 0.00178 0.00156 0.00524 2.87990 R46 2.06700 -0.00011 -0.00033 -0.00067 -0.00100 2.06600 R47 2.06628 0.00005 0.00035 0.00008 0.00043 2.06670 R48 3.47161 0.00040 0.00513 0.00580 0.01166 3.48327 R49 2.06428 -0.00003 -0.00025 -0.00014 -0.00039 2.06389 R50 2.06769 -0.00013 -0.00008 -0.00056 -0.00064 2.06704 R51 2.06222 0.00029 0.00022 0.00039 0.00061 2.06283 R52 2.06962 0.00004 -0.00004 0.00012 0.00009 2.06970 R53 2.06912 -0.00004 -0.00001 -0.00011 -0.00012 2.06901 R54 2.05574 -0.00002 -0.00002 0.00005 0.00003 2.05577 R55 2.07102 -0.00006 0.00013 -0.00018 -0.00005 2.07098 R56 2.07023 0.00004 -0.00014 0.00017 0.00003 2.07027 A1 1.83223 -0.00006 0.00008 -0.00045 -0.00037 1.83186 A2 1.94038 -0.00005 0.00043 -0.00162 -0.00118 1.93920 A3 1.95855 0.00004 -0.00050 0.00109 0.00058 1.95914 A4 1.92726 -0.00005 0.00121 -0.00165 -0.00045 1.92681 A5 1.94683 0.00006 -0.00094 0.00204 0.00111 1.94794 A6 1.86022 0.00004 -0.00024 0.00052 0.00028 1.86050 A7 1.79275 0.00005 -0.00028 0.00034 0.00005 1.79280 A8 1.97974 -0.00010 0.00035 -0.00227 -0.00192 1.97783 A9 1.93662 -0.00008 -0.00050 0.00039 -0.00009 1.93653 A10 1.98570 0.00001 0.00129 -0.00114 0.00015 1.98586 A11 1.92303 0.00002 -0.00107 0.00177 0.00071 1.92374 A12 1.84796 0.00010 0.00011 0.00098 0.00108 1.84904 A13 1.79871 -0.00003 -0.00147 0.00089 -0.00057 1.79814 A14 1.97710 0.00010 0.00047 -0.00095 -0.00048 1.97662 A15 1.92749 -0.00012 -0.00042 -0.00084 -0.00127 1.92622 A16 1.99895 -0.00005 0.00163 0.00143 0.00304 2.00199 A17 1.92498 -0.00004 -0.00070 -0.00065 -0.00133 1.92365 A18 1.83855 0.00013 0.00038 0.00002 0.00041 1.83896 A19 1.85242 -0.00025 -0.00060 -0.00024 -0.00083 1.85159 A20 2.20607 0.00017 0.00147 0.00085 0.00230 2.20837 A21 2.15956 0.00012 -0.00065 0.00109 0.00043 2.15999 A22 1.66432 0.00018 -0.00044 0.00021 -0.00025 1.66408 A23 1.92401 -0.00024 -0.00157 0.00042 -0.00114 1.92287 A24 2.00205 -0.00014 0.00246 -0.00273 -0.00027 2.00178 A25 1.97185 -0.00026 -0.00015 -0.00320 -0.00335 1.96851 A26 2.03626 -0.00010 -0.00042 0.00197 0.00155 2.03781 A27 1.86232 0.00047 0.00004 0.00275 0.00278 1.86510 A28 2.13344 -0.00021 0.00047 0.00019 0.00067 2.13411 A29 1.88132 -0.00010 0.00028 -0.00092 -0.00062 1.88070 A30 1.87153 0.00018 0.00040 0.00050 0.00087 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0.00593 0.00711 1.03035 D119 -0.96027 0.00006 0.00115 0.00796 0.00921 -0.95106 D120 1.14737 0.00006 0.00051 0.00966 0.01017 1.15754 D121 -3.08749 0.00012 0.00053 0.00895 0.00948 -3.07802 D122 1.21041 -0.00038 -0.00072 0.00199 0.00137 1.21178 D123 -2.96513 -0.00038 -0.00136 0.00368 0.00233 -2.96280 D124 -0.91681 -0.00032 -0.00134 0.00298 0.00164 -0.91517 D125 -0.91678 -0.00003 -0.00238 0.01385 0.01152 -0.90527 D126 -2.98864 -0.00006 -0.00384 0.01183 0.00804 -2.98060 D127 1.15673 -0.00004 -0.00306 0.01283 0.00982 1.16655 D128 -2.93215 0.00009 -0.00106 0.01402 0.01294 -2.91921 D129 1.27918 0.00007 -0.00252 0.01199 0.00946 1.28863 D130 -0.85864 0.00009 -0.00173 0.01300 0.01125 -0.84739 D131 1.21632 0.00002 0.00016 0.01357 0.01370 1.23002 D132 -0.85553 -0.00001 -0.00130 0.01155 0.01022 -0.84532 D133 -2.99335 0.00001 -0.00052 0.01255 0.01200 -2.98135 D134 0.90101 0.00017 0.00162 0.01121 0.01284 0.91385 D135 3.06007 0.00016 0.00103 0.01201 0.01294 3.07302 D136 -1.21565 0.00023 -0.00051 0.01198 0.01131 -1.20434 D137 -1.27411 0.00031 -0.00425 0.00808 0.00210 -1.27201 D138 0.88495 0.00030 -0.00485 0.00889 0.00220 0.88716 D139 2.89241 0.00037 -0.00639 0.00885 0.00057 2.89298 D140 3.02081 -0.00069 -0.00262 -0.00227 -0.00276 3.01804 D141 -1.10332 -0.00069 -0.00322 -0.00146 -0.00266 -1.10598 D142 0.90414 -0.00063 -0.00476 -0.00150 -0.00429 0.89985 D143 2.65652 -0.00048 0.08950 0.02134 0.10975 2.76628 D144 -1.46134 -0.00037 0.09301 0.02230 0.11494 -1.34640 D145 0.55910 0.00048 0.09908 0.03939 0.13729 0.69639 D146 -2.27603 -0.00020 -0.10855 -0.05196 -0.16075 -2.43678 D147 1.89015 -0.00025 -0.10912 -0.04909 -0.15867 1.73148 D148 -0.17009 -0.00049 -0.11039 -0.05615 -0.16654 -0.33663 D149 -0.92966 0.00001 -0.00079 -0.00594 -0.00694 -0.93660 D150 1.22098 -0.00002 -0.00113 -0.00749 -0.00876 1.21222 D151 -3.04349 0.00005 -0.00043 -0.00567 -0.00624 -3.04973 D152 -3.07656 -0.00012 -0.00072 -0.01142 -0.01224 -3.08880 D153 -0.92592 -0.00015 -0.00106 -0.01297 -0.01406 -0.93998 D154 1.09279 -0.00008 -0.00036 -0.01115 -0.01153 1.08125 D155 1.17697 -0.00002 0.00026 -0.00769 -0.00747 1.16950 D156 -2.95557 -0.00005 -0.00008 -0.00924 -0.00929 -2.96487 D157 -0.93686 0.00002 0.00061 -0.00742 -0.00677 -0.94363 D158 0.96168 -0.00008 0.00000 -0.00392 -0.00404 0.95764 D159 -1.16359 -0.00009 0.00115 -0.00595 -0.00482 -1.16841 D160 3.09524 -0.00009 0.00086 -0.00477 -0.00393 3.09131 D161 -1.17751 -0.00001 0.00003 -0.00272 -0.00280 -1.18032 D162 2.98041 -0.00001 0.00118 -0.00476 -0.00358 2.97682 D163 0.95605 -0.00001 0.00089 -0.00358 -0.00269 0.95336 D164 3.07117 -0.00001 -0.00012 -0.00347 -0.00370 3.06748 D165 0.94591 -0.00002 0.00104 -0.00551 -0.00448 0.94143 D166 -1.07844 -0.00002 0.00074 -0.00432 -0.00359 -1.08203 D167 -0.87167 -0.00023 -0.05346 -0.00607 -0.05641 -0.92808 D168 -2.97097 -0.00002 -0.05498 -0.00882 -0.06241 -3.03337 D169 1.24587 0.00013 -0.05411 -0.00348 -0.05653 1.18934 D170 0.82761 0.00017 -0.01933 -0.03107 -0.05164 0.77597 D171 -1.27187 0.00025 -0.01718 -0.02287 -0.04078 -1.31265 D172 2.88492 0.00027 -0.01501 -0.01821 -0.03473 2.85019 D173 2.87408 0.00000 -0.01648 -0.02245 -0.03907 2.83501 D174 0.77459 0.00008 -0.01434 -0.01426 -0.02821 0.74638 D175 -1.35180 0.00010 -0.01217 -0.00960 -0.02216 -1.37396 D176 -1.27812 -0.00007 -0.01673 -0.03032 -0.04692 -1.32504 D177 2.90558 0.00001 -0.01458 -0.02213 -0.03606 2.86952 D178 0.77919 0.00003 -0.01242 -0.01747 -0.03001 0.74918 D179 -0.38949 0.00032 0.08398 0.05582 0.13835 -0.25114 D180 1.72146 0.00037 0.08288 0.05268 0.13404 1.85550 D181 -2.49701 0.00044 0.08153 0.05185 0.13280 -2.36421 Item Value Threshold Converged? Maximum Force 0.001117 0.000450 NO RMS Force 0.000224 0.000300 YES Maximum Displacement 0.403397 0.001800 NO RMS Displacement 0.062185 0.001200 NO Predicted change in Energy=-2.134065D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.266945 0.298628 1.821537 2 6 0 2.505764 -1.052799 1.669136 3 6 0 3.641631 0.714025 0.370777 4 6 0 2.467537 -1.246714 0.166134 5 6 0 3.778429 -0.667560 -0.369563 6 6 0 2.612234 1.704041 -0.274761 7 6 0 1.281212 1.221642 -0.897149 8 8 0 1.226187 1.084210 -2.114586 9 6 0 1.374940 -1.436585 -0.586090 10 1 0 1.490195 -1.450630 -1.665466 11 6 0 -0.042414 -1.443847 -0.101512 12 6 0 -0.844202 -0.144987 -0.498453 13 6 0 -0.082892 1.195372 -0.137853 14 6 0 -2.261066 -0.222656 0.161408 15 6 0 -2.167306 0.023046 1.684017 16 6 0 -1.415816 1.311949 2.041212 17 6 0 -0.022920 1.375734 1.391208 18 6 0 -0.754626 2.458998 -0.757561 19 1 0 -0.968825 -0.160160 -1.584847 20 16 0 -3.470718 0.950445 -0.629306 21 6 0 -4.928620 0.017881 -0.045117 22 6 0 -4.749348 -1.430160 -0.485053 23 16 0 -3.014371 -1.947665 -0.139096 24 6 0 5.025102 -1.428346 0.145554 25 6 0 3.917006 -0.566811 -1.893724 26 1 0 4.168222 0.176559 2.427633 27 1 0 2.660288 1.061787 2.314571 28 1 0 1.521318 -1.048688 2.136947 29 1 0 3.060595 -1.870668 2.142600 30 1 0 4.600582 1.245314 0.361681 31 1 0 3.109723 2.204626 -1.110036 32 1 0 2.388729 2.474024 0.472200 33 1 0 -0.076405 -1.589485 0.979115 34 1 0 -0.573789 -2.290191 -0.547523 35 1 0 -3.171702 0.034722 2.117662 36 1 0 -1.656807 -0.833484 2.137623 37 1 0 -2.017068 2.177359 1.745439 38 1 0 -1.308274 1.369324 3.130166 39 1 0 0.598153 0.600234 1.835090 40 1 0 0.446600 2.334658 1.636136 41 1 0 -0.074157 3.313945 -0.671374 42 1 0 -1.676760 2.731443 -0.247971 43 1 0 -0.963272 2.303865 -1.817303 44 1 0 -5.815934 0.472509 -0.493726 45 1 0 -5.009810 0.097119 1.042634 46 1 0 -4.943626 -1.533857 -1.554783 47 1 0 -5.415518 -2.100821 0.065313 48 1 0 5.044087 -1.571599 1.227548 49 1 0 5.934359 -0.883707 -0.130438 50 1 0 5.073074 -2.418623 -0.318983 51 1 0 3.117819 0.002963 -2.362887 52 1 0 3.932922 -1.568783 -2.337371 53 1 0 4.867692 -0.083019 -2.143408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008738 0.1482901 0.1414165 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 2530.7328897285 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 = 2530.6513616946 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= 0.999974 -0.007103 0.001195 -0.000352 Ang= -0.83 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= 26498352. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2965. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2969 92. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2965. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 2262 1530. Error on total polarization charges = 0.01153 SCF Done: E(RB3LYP) = -1651.88229135 A.U. after 11 cycles NFock= 11 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 6 0.000072447 -0.000019543 0.000067125 2 6 0.000086330 -0.000093315 -0.000115950 3 6 -0.000168393 0.000180381 -0.000151228 4 6 0.000218842 0.000241167 0.000429586 5 6 -0.000151116 -0.000200112 -0.000212008 6 6 0.000152591 -0.000126484 0.000253226 7 6 -0.000160142 -0.000021673 -0.000178729 8 8 -0.000175507 0.000088874 -0.000342789 9 6 0.000210892 -0.000014010 -0.000176548 10 1 0.000071780 0.000000492 0.000262142 11 6 0.000108039 0.000215011 0.000229434 12 6 -0.000752256 0.000279259 -0.000086831 13 6 -0.000111131 -0.000177136 0.000212043 14 6 -0.001567113 0.001057108 0.000691789 15 6 -0.000043707 -0.000327874 -0.000313800 16 6 -0.000095437 0.000167947 0.000219648 17 6 -0.000171022 0.000100609 0.000146429 18 6 0.000242996 0.000057228 0.000005680 19 1 0.000007892 0.000182873 0.000115641 20 16 0.000424857 -0.000889391 -0.002065950 21 6 0.000631910 -0.001531369 0.001042186 22 6 -0.000497183 -0.000468002 -0.000572703 23 16 0.001684017 0.000454179 -0.000682113 24 6 0.000048661 0.000124197 0.000031663 25 6 0.000053735 -0.000029396 -0.000049113 26 1 -0.000070824 0.000101903 0.000073905 27 1 -0.000125823 0.000015945 0.000068039 28 1 0.000139640 -0.000126452 0.000022954 29 1 0.000105184 -0.000085575 0.000008066 30 1 0.000098984 0.000032375 0.000023617 31 1 -0.000110362 0.000041960 0.000002374 32 1 -0.000059002 0.000029288 -0.000050861 33 1 -0.000032182 -0.000070925 0.000108073 34 1 0.000056431 0.000116523 0.000037727 35 1 -0.000255302 0.000928504 -0.000142297 36 1 -0.000015059 0.000051908 0.000057340 37 1 -0.000017141 0.000029013 -0.000069006 38 1 -0.000007677 -0.000079530 0.000026986 39 1 -0.000242993 0.000015724 -0.000083993 40 1 0.000031938 0.000064385 0.000089017 41 1 -0.000064425 0.000066288 -0.000036612 42 1 0.000019949 0.000186474 0.000184360 43 1 0.000048389 0.000025477 -0.000027110 44 1 -0.000228686 -0.000282886 0.000124171 45 1 0.000353278 -0.000671381 0.000649966 46 1 -0.000228667 0.000292769 0.000144861 47 1 0.000393586 -0.000040794 0.000009668 48 1 0.000043580 -0.000024456 0.000064025 49 1 -0.000039624 0.000050644 0.000045805 50 1 0.000038094 -0.000049487 0.000014774 51 1 -0.000000345 0.000030548 -0.000078761 52 1 0.000038647 0.000020916 0.000007907 53 1 0.000008431 0.000079824 -0.000033825 ------------------------------------------------------------------- Cartesian Forces: Max 0.002065950 RMS 0.000376516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002078226 RMS 0.000386301 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 9 11 12 DE= 3.78D-04 DEPred=-2.13D-04 R=-1.77D+00 Trust test=-1.77D+00 RLast= 4.60D-01 DXMaxT set to 1.26D-01 ITU= -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00288 0.00329 0.00432 Eigenvalues --- 0.00475 0.00578 0.00676 0.00811 0.01160 Eigenvalues --- 0.01321 0.01483 0.01700 0.01767 0.02024 Eigenvalues --- 0.02205 0.02525 0.02837 0.02944 0.03281 Eigenvalues --- 0.03514 0.03823 0.03973 0.04049 0.04117 Eigenvalues --- 0.04195 0.04241 0.04373 0.04658 0.04712 Eigenvalues --- 0.04807 0.04849 0.04994 0.05069 0.05144 Eigenvalues --- 0.05192 0.05222 0.05311 0.05391 0.05433 Eigenvalues --- 0.05501 0.05602 0.05631 0.05684 0.05822 Eigenvalues --- 0.05884 0.05926 0.06072 0.06310 0.06450 Eigenvalues --- 0.06621 0.06848 0.07100 0.07156 0.07662 Eigenvalues --- 0.07956 0.08064 0.08218 0.08305 0.08318 Eigenvalues --- 0.08480 0.08956 0.09322 0.09552 0.09660 Eigenvalues --- 0.09952 0.10066 0.10576 0.10742 0.10970 Eigenvalues --- 0.11061 0.11148 0.11727 0.11933 0.12340 Eigenvalues --- 0.12608 0.14430 0.14697 0.15514 0.15763 Eigenvalues --- 0.15930 0.15945 0.16000 0.16001 0.16008 Eigenvalues --- 0.16009 0.16052 0.16086 0.16366 0.17225 Eigenvalues --- 0.18319 0.19359 0.20122 0.20469 0.20745 Eigenvalues --- 0.20974 0.21388 0.22575 0.23809 0.24216 Eigenvalues --- 0.24375 0.24613 0.25086 0.25534 0.26257 Eigenvalues --- 0.26547 0.26691 0.26879 0.27369 0.27492 Eigenvalues --- 0.27737 0.28444 0.28528 0.28769 0.28902 Eigenvalues --- 0.29135 0.30085 0.30380 0.30848 0.31238 Eigenvalues --- 0.32600 0.33475 0.33622 0.33760 0.33835 Eigenvalues --- 0.33841 0.33850 0.33975 0.33993 0.34035 Eigenvalues --- 0.34049 0.34050 0.34066 0.34071 0.34095 Eigenvalues --- 0.34133 0.34163 0.34194 0.34235 0.34287 Eigenvalues --- 0.34298 0.34338 0.34359 0.34405 0.34521 Eigenvalues --- 0.34559 0.34898 0.35034 0.35185 0.35877 Eigenvalues --- 0.38228 0.54138 0.85959 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-1.99559330D-04. EnCoef did 100 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.53734 0.01852 0.11329 0.00014 0.33071 Iteration 1 RMS(Cart)= 0.07804947 RMS(Int)= 0.00444988 Iteration 2 RMS(Cart)= 0.00726656 RMS(Int)= 0.00045244 Iteration 3 RMS(Cart)= 0.00002952 RMS(Int)= 0.00045220 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94517 -0.00001 -0.00270 0.00281 0.00013 2.94530 R2 2.93830 -0.00023 -0.00249 0.00253 0.00003 2.93833 R3 2.06539 0.00010 0.00098 -0.00131 -0.00033 2.06506 R4 2.06450 -0.00015 -0.00045 0.00035 -0.00010 2.06440 R5 2.86471 0.00004 -0.00063 0.00164 0.00103 2.86574 R6 2.05971 0.00011 0.00028 -0.00034 -0.00006 2.05965 R7 2.07088 -0.00013 -0.00036 0.00011 -0.00024 2.07064 R8 2.97330 -0.00037 -0.00244 0.00261 0.00019 2.97349 R9 2.96182 -0.00031 -0.00340 0.00614 0.00274 2.96455 R10 2.07176 0.00005 0.00052 -0.00076 -0.00025 2.07152 R11 2.89124 -0.00023 -0.00138 0.00104 -0.00035 2.89089 R12 2.53228 0.00003 0.00113 -0.00153 -0.00037 2.53190 R13 2.92653 -0.00002 0.00011 0.00011 0.00022 2.92675 R14 2.89839 -0.00016 -0.00001 0.00086 0.00085 2.89923 R15 2.92248 0.00010 -0.00135 0.00294 0.00157 2.92405 R16 2.06644 -0.00001 0.00044 -0.00085 -0.00041 2.06603 R17 2.07076 -0.00001 0.00051 -0.00080 -0.00030 2.07047 R18 2.31757 -0.00033 0.00104 -0.00112 -0.00007 2.31749 R19 2.95064 -0.00004 -0.00157 0.00286 0.00131 2.95195 R20 2.05149 0.00025 0.00165 -0.00163 0.00003 2.05152 R21 2.83066 0.00008 0.00003 0.00007 0.00009 2.83075 R22 2.98042 -0.00034 -0.00356 0.00521 0.00164 2.98206 R23 2.06155 -0.00012 0.00022 0.00035 0.00057 2.06212 R24 2.06801 -0.00012 -0.00036 -0.00146 -0.00182 2.06618 R25 2.99162 0.00020 -0.00131 0.00239 0.00106 2.99267 R26 2.95726 0.00162 0.00362 0.00587 0.00940 2.96666 R27 2.06665 0.00002 0.00035 -0.00064 -0.00029 2.06636 R28 2.91175 -0.00036 -0.00069 -0.00002 -0.00065 2.91109 R29 2.94701 0.00018 0.00089 0.00074 0.00163 2.94864 R30 2.91992 0.00073 0.00177 -0.00027 0.00144 2.92135 R31 3.51746 0.00183 0.01638 0.00217 0.01878 3.53624 R32 3.60211 -0.00073 -0.01164 0.00552 -0.00540 3.59671 R33 2.89911 0.00015 -0.00028 -0.00055 -0.00084 2.89827 R34 2.06750 -0.00062 -0.00010 -0.00078 -0.00088 2.06662 R35 2.07010 0.00001 0.00160 -0.00115 0.00045 2.07055 R36 2.90719 0.00003 -0.00097 0.00007 -0.00081 2.90638 R37 2.06830 -0.00004 -0.00004 0.00016 0.00012 2.06842 R38 2.07068 -0.00006 -0.00003 -0.00004 -0.00007 2.07061 R39 2.05639 0.00024 0.00081 -0.00150 -0.00070 2.05569 R40 2.07007 0.00007 0.00039 -0.00043 -0.00005 2.07002 R41 2.07130 0.00001 0.00039 -0.00053 -0.00014 2.07116 R42 2.05645 -0.00021 0.00032 0.00006 0.00038 2.05683 R43 2.06201 -0.00004 0.00040 -0.00144 -0.00105 2.06097 R44 3.45176 0.00030 -0.00045 0.00326 0.00234 3.45410 R45 2.87990 -0.00004 -0.00462 0.00138 -0.00392 2.87598 R46 2.06600 0.00008 0.00090 -0.00067 0.00022 2.06623 R47 2.06670 -0.00077 -0.00043 -0.00026 -0.00069 2.06601 R48 3.48327 0.00087 -0.01166 0.00351 -0.00811 3.47516 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-0.00014 -0.00854 0.00175 -0.00679 -1.02406 D118 1.03035 -0.00018 -0.00673 0.00091 -0.00583 1.02452 D119 -0.95106 -0.00004 -0.00929 0.00043 -0.00891 -0.95998 D120 1.15754 -0.00009 -0.01163 0.00410 -0.00753 1.15001 D121 -3.07802 -0.00013 -0.00982 0.00326 -0.00658 -3.08459 D122 1.21178 0.00023 -0.00533 -0.00251 -0.00787 1.20391 D123 -2.96280 0.00018 -0.00767 0.00117 -0.00649 -2.96929 D124 -0.91517 0.00014 -0.00586 0.00032 -0.00554 -0.92071 D125 -0.90527 0.00014 -0.00706 -0.00069 -0.00777 -0.91303 D126 -2.98060 0.00020 -0.00416 -0.00126 -0.00545 -2.98605 D127 1.16655 0.00010 -0.00579 -0.00079 -0.00660 1.15995 D128 -2.91921 -0.00005 -0.00752 -0.00151 -0.00901 -2.92822 D129 1.28863 0.00001 -0.00462 -0.00207 -0.00669 1.28195 D130 -0.84739 -0.00009 -0.00626 -0.00161 -0.00784 -0.85524 D131 1.23002 -0.00006 -0.00879 0.00124 -0.00754 1.22248 D132 -0.84532 0.00000 -0.00589 0.00067 -0.00522 -0.85054 D133 -2.98135 -0.00010 -0.00752 0.00114 -0.00638 -2.98772 D134 0.91385 -0.00020 -0.01900 0.01454 -0.00445 0.90940 D135 3.07302 -0.00013 -0.01844 0.01586 -0.00253 3.07049 D136 -1.20434 -0.00003 -0.01557 0.01462 -0.00089 -1.20524 D137 -1.27201 -0.00075 -0.00787 0.01623 0.00900 -1.26301 D138 0.88716 -0.00068 -0.00731 0.01756 0.01092 0.89808 D139 2.89298 -0.00058 -0.00444 0.01632 0.01256 2.90554 D140 3.01804 0.00041 -0.00879 0.00995 0.00040 3.01844 D141 -1.10598 0.00048 -0.00822 0.01128 0.00232 -1.10366 D142 0.89985 0.00058 -0.00536 0.01004 0.00395 0.90380 D143 2.76628 -0.00109 -0.11390 -0.03650 -0.15010 2.61617 D144 -1.34640 -0.00117 -0.11777 -0.04003 -0.15769 -1.50410 D145 0.69639 -0.00142 -0.13336 -0.03173 -0.16481 0.53157 D146 -2.43678 0.00137 0.15855 0.02225 0.18115 -2.25563 D147 1.73148 0.00182 0.15683 0.02478 0.18183 1.91330 D148 -0.33663 0.00135 0.16020 0.02190 0.18226 -0.15437 D149 -0.93660 -0.00005 0.00867 -0.00532 0.00339 -0.93321 D150 1.21222 0.00016 0.01020 -0.00720 0.00302 1.21524 D151 -3.04973 0.00008 0.00800 -0.00586 0.00217 -3.04756 D152 -3.08880 -0.00049 0.00892 -0.00648 0.00245 -3.08635 D153 -0.93998 -0.00028 0.01045 -0.00836 0.00209 -0.93790 D154 1.08125 -0.00035 0.00825 -0.00701 0.00123 1.08248 D155 1.16950 -0.00016 0.00898 -0.00784 0.00116 1.17066 D156 -2.96487 0.00005 0.01051 -0.00973 0.00080 -2.96407 D157 -0.94363 -0.00002 0.00832 -0.00838 -0.00006 -0.94369 D158 0.95764 0.00000 0.00502 -0.00201 0.00306 0.96069 D159 -1.16841 0.00006 0.00610 -0.00501 0.00110 -1.16731 D160 3.09131 0.00004 0.00622 -0.00627 -0.00003 3.09128 D161 -1.18032 -0.00011 0.00369 0.00023 0.00395 -1.17637 D162 2.97682 -0.00005 0.00477 -0.00277 0.00200 2.97882 D163 0.95336 -0.00007 0.00489 -0.00403 0.00086 0.95422 D164 3.06748 -0.00007 0.00579 -0.00269 0.00313 3.07061 D165 0.94143 -0.00002 0.00687 -0.00569 0.00118 0.94261 D166 -1.08203 -0.00004 0.00699 -0.00695 0.00005 -1.08198 D167 -0.92808 0.00139 0.05755 0.03337 0.08980 -0.83827 D168 -3.03337 0.00093 0.06247 0.03342 0.09545 -2.93792 D169 1.18934 0.00074 0.05892 0.03723 0.09587 1.28522 D170 0.77597 -0.00135 0.04952 -0.02323 0.02698 0.80295 D171 -1.31265 -0.00054 0.04092 -0.01924 0.02196 -1.29069 D172 2.85019 -0.00053 0.03513 -0.01579 0.02007 2.87026 D173 2.83501 -0.00065 0.03926 -0.01925 0.02019 2.85520 D174 0.74638 0.00016 0.03066 -0.01526 0.01518 0.76156 D175 -1.37396 0.00017 0.02487 -0.01182 0.01328 -1.36067 D176 -1.32504 -0.00075 0.04551 -0.02716 0.01840 -1.30664 D177 2.86952 0.00006 0.03692 -0.02317 0.01338 2.88290 D178 0.74918 0.00007 0.03113 -0.01973 0.01149 0.76067 D179 -0.25114 -0.00021 -0.13326 -0.00017 -0.13308 -0.38422 D180 1.85550 -0.00030 -0.12868 0.00027 -0.12776 1.72774 D181 -2.36421 -0.00025 -0.12683 -0.00064 -0.12729 -2.49151 Item Value Threshold Converged? Maximum Force 0.002078 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.525857 0.001800 NO RMS Displacement 0.079095 0.001200 NO Predicted change in Energy=-4.504914D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.315037 0.367903 1.778579 2 6 0 2.541761 -0.982604 1.692773 3 6 0 3.653802 0.727811 0.304331 4 6 0 2.474899 -1.236144 0.199128 5 6 0 3.775643 -0.681579 -0.384639 6 6 0 2.605478 1.690802 -0.354999 7 6 0 1.264127 1.181502 -0.934352 8 8 0 1.192075 0.989360 -2.143427 9 6 0 1.368167 -1.459431 -0.522271 10 1 0 1.463283 -1.521757 -1.601916 11 6 0 -0.040327 -1.449448 -0.012420 12 6 0 -0.853884 -0.168945 -0.446748 13 6 0 -0.089237 1.186683 -0.154259 14 6 0 -2.267544 -0.211086 0.234671 15 6 0 -2.156203 0.106331 1.743545 16 6 0 -1.392903 1.404600 2.033559 17 6 0 -0.008221 1.430345 1.364673 18 6 0 -0.770940 2.426174 -0.812778 19 1 0 -0.993189 -0.226100 -1.529799 20 16 0 -3.472704 0.949288 -0.603704 21 6 0 -4.973620 -0.029693 -0.243411 22 6 0 -4.685274 -1.475709 -0.620348 23 16 0 -3.036398 -1.942049 0.047164 24 6 0 5.029794 -1.427487 0.134414 25 6 0 3.886698 -0.636172 -1.914150 26 1 0 4.232003 0.258934 2.362935 27 1 0 2.727746 1.152454 2.261264 28 1 0 1.564914 -0.951998 2.175221 29 1 0 3.098216 -1.784765 2.190295 30 1 0 4.610468 1.260307 0.250574 31 1 0 3.084300 2.161578 -1.217781 32 1 0 2.394402 2.485963 0.368603 33 1 0 -0.055625 -1.555257 1.073557 34 1 0 -0.576642 -2.312418 -0.416307 35 1 0 -3.155736 0.143788 2.185708 36 1 0 -1.643348 -0.730245 2.231042 37 1 0 -1.993136 2.259336 1.706138 38 1 0 -1.272941 1.509767 3.117602 39 1 0 0.613555 0.671030 1.833923 40 1 0 0.469442 2.396351 1.561115 41 1 0 -0.092303 3.285374 -0.763170 42 1 0 -1.688170 2.714908 -0.302877 43 1 0 -0.990108 2.233648 -1.863655 44 1 0 -5.786900 0.387921 -0.843157 45 1 0 -5.237617 0.061900 0.813563 46 1 0 -4.680795 -1.600919 -1.705681 47 1 0 -5.423692 -2.155181 -0.185382 48 1 0 5.070536 -1.528000 1.220365 49 1 0 5.934824 -0.898333 -0.182352 50 1 0 5.063807 -2.435487 -0.291858 51 1 0 3.076070 -0.087768 -2.388559 52 1 0 3.902376 -1.653200 -2.321666 53 1 0 4.829785 -0.155657 -2.197492 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4974619 0.1478282 0.1412006 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2527.3997859677 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2527.3186002687 Hartrees. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : C-PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 53. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: Karplus/York (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Chloroform, Eps= 4.711300 Eps(inf)= 2.090627 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 503 RedAO= T EigKep= 1.37D-03 NBF= 503 NBsUse= 503 1.00D-06 EigRej= -1.00D+00 NBFU= 503 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999841 0.017784 -0.001593 -0.000361 Ang= 2.05 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= 26373675. Iteration 1 A*A^-1 deviation from unit magnitude is 6.33D-15 for 2961. Iteration 1 A*A^-1 deviation from orthogonality is 3.09D-15 for 2944 149. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2950. Iteration 1 A^-1*A deviation from orthogonality is 2.32D-15 for 2962 113. Error on total polarization charges = 0.01150 SCF Done: E(RB3LYP) = -1651.88247938 A.U. after 11 cycles NFock= 11 Conv=0.37D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000176595 -0.000550148 0.000411542 2 6 0.000416375 -0.000205109 0.000116288 3 6 -0.000066094 0.000064609 -0.000183287 4 6 -0.000374655 0.000249008 0.000137578 5 6 0.000055579 -0.000234245 -0.000408177 6 6 0.000007990 -0.000171801 -0.000088154 7 6 -0.000347333 0.000129084 -0.000173562 8 8 0.000472773 -0.000191896 -0.000351738 9 6 0.000392525 0.000017548 -0.000124247 10 1 0.000270943 0.000032705 0.000307415 11 6 0.000482181 -0.000331551 -0.000250972 12 6 0.000503049 0.000290201 0.000295459 13 6 -0.000363725 0.000167565 0.000303607 14 6 -0.000313449 -0.000408212 -0.000208287 15 6 -0.000629294 -0.000629243 0.000200867 16 6 -0.000196671 -0.000083183 0.000057174 17 6 0.000308215 0.000532641 0.000303093 18 6 -0.000348581 0.000270939 0.000178498 19 1 -0.000154345 -0.000143218 -0.000076658 20 16 -0.000555947 -0.001484518 0.001079285 21 6 -0.000492807 0.000937104 -0.001261986 22 6 0.000365845 0.000404236 0.000928853 23 16 0.000588611 0.000100211 -0.000489140 24 6 0.000301437 0.000122169 0.000221132 25 6 -0.000025293 0.000090001 -0.000219391 26 1 0.000066021 0.000214574 -0.000031803 27 1 0.000100495 -0.000180656 0.000042407 28 1 0.000071824 -0.000078953 -0.000052221 29 1 -0.000050287 -0.000111171 0.000105378 30 1 0.000072498 0.000166741 -0.000011163 31 1 0.000016376 0.000101608 0.000066307 32 1 -0.000021856 0.000076946 -0.000035133 33 1 0.000283093 0.000014893 -0.000144843 34 1 0.000154975 -0.000253161 -0.000174062 35 1 0.000187862 -0.000638182 0.000289198 36 1 -0.000393440 0.000287722 -0.000139323 37 1 -0.000032078 0.000109388 -0.000236791 38 1 0.000042025 0.000023711 0.000068541 39 1 -0.000805606 0.000434375 -0.000221027 40 1 -0.000073674 0.000208637 -0.000043933 41 1 -0.000034709 0.000187100 -0.000148205 42 1 0.000206774 0.000259888 0.000342619 43 1 -0.000008123 -0.000070407 0.000053196 44 1 0.000316583 0.000100583 0.000300013 45 1 -0.000407165 0.000132733 -0.000251265 46 1 0.000239118 -0.000065892 -0.000163790 47 1 -0.000289566 0.000150818 -0.000145423 48 1 -0.000019931 0.000009935 -0.000040280 49 1 -0.000114367 0.000175291 -0.000021764 50 1 0.000106078 -0.000030174 0.000015148 51 1 -0.000013732 -0.000151591 -0.000053390 52 1 -0.000014941 -0.000093246 -0.000000347 53 1 -0.000058168 0.000043591 -0.000073237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001484518 RMS 0.000325010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001464517 RMS 0.000334423 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 9 10 11 12 13 DE= -1.88D-04 DEPred=-4.50D-04 R= 4.17D-01 Trust test= 4.17D-01 RLast= 5.15D-01 DXMaxT set to 1.26D-01 ITU= 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00236 0.00286 0.00334 0.00424 Eigenvalues --- 0.00489 0.00580 0.00674 0.00810 0.01171 Eigenvalues --- 0.01314 0.01509 0.01733 0.01775 0.02013 Eigenvalues --- 0.02231 0.02523 0.02866 0.03020 0.03410 Eigenvalues --- 0.03699 0.03854 0.03998 0.04070 0.04172 Eigenvalues --- 0.04226 0.04325 0.04440 0.04705 0.04744 Eigenvalues --- 0.04811 0.04899 0.05011 0.05077 0.05146 Eigenvalues --- 0.05214 0.05238 0.05346 0.05458 0.05490 Eigenvalues --- 0.05549 0.05608 0.05630 0.05703 0.05832 Eigenvalues --- 0.05913 0.05924 0.06099 0.06253 0.06430 Eigenvalues --- 0.06692 0.07068 0.07117 0.07310 0.07689 Eigenvalues --- 0.07976 0.08080 0.08209 0.08294 0.08308 Eigenvalues --- 0.08472 0.08945 0.09358 0.09565 0.09664 Eigenvalues --- 0.09954 0.10058 0.10558 0.10732 0.10987 Eigenvalues --- 0.11051 0.11154 0.11819 0.11991 0.12393 Eigenvalues --- 0.12600 0.14523 0.15147 0.15587 0.15764 Eigenvalues --- 0.15942 0.15967 0.16000 0.16001 0.16008 Eigenvalues --- 0.16020 0.16059 0.16183 0.16530 0.17711 Eigenvalues --- 0.18327 0.19481 0.20330 0.20505 0.20765 Eigenvalues --- 0.20994 0.21500 0.23128 0.23847 0.24383 Eigenvalues --- 0.24658 0.24892 0.25355 0.25562 0.26368 Eigenvalues --- 0.26575 0.26758 0.26915 0.27442 0.27523 Eigenvalues --- 0.27842 0.28538 0.28627 0.28810 0.29216 Eigenvalues --- 0.29433 0.30100 0.30271 0.30684 0.31996 Eigenvalues --- 0.33304 0.33508 0.33626 0.33804 0.33834 Eigenvalues --- 0.33849 0.33878 0.33981 0.34000 0.34035 Eigenvalues --- 0.34049 0.34056 0.34070 0.34073 0.34097 Eigenvalues --- 0.34136 0.34166 0.34196 0.34245 0.34287 Eigenvalues --- 0.34312 0.34352 0.34361 0.34427 0.34530 Eigenvalues --- 0.34618 0.34977 0.35130 0.35209 0.35822 Eigenvalues --- 0.42308 0.54207 0.86009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-9.66205408D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.33221 0.25708 0.11075 0.28217 0.01780 Iteration 1 RMS(Cart)= 0.01582825 RMS(Int)= 0.00028257 Iteration 2 RMS(Cart)= 0.00021213 RMS(Int)= 0.00025078 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00025078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94530 -0.00010 0.00011 0.00001 0.00013 2.94543 R2 2.93833 -0.00045 -0.00017 -0.00042 -0.00059 2.93773 R3 2.06506 0.00017 0.00045 0.00000 0.00045 2.06551 R4 2.06440 0.00008 -0.00019 -0.00001 -0.00021 2.06420 R5 2.86574 -0.00034 -0.00080 -0.00001 -0.00081 2.86493 R6 2.05965 0.00011 0.00004 -0.00001 0.00003 2.05968 R7 2.07064 -0.00003 0.00007 -0.00010 -0.00003 2.07060 R8 2.97349 -0.00022 0.00010 -0.00048 -0.00038 2.97311 R9 2.96455 -0.00075 -0.00223 0.00005 -0.00218 2.96237 R10 2.07152 0.00016 0.00035 0.00001 0.00036 2.07187 R11 2.89089 -0.00016 0.00005 -0.00053 -0.00048 2.89041 R12 2.53190 -0.00009 0.00053 -0.00011 0.00042 2.53232 R13 2.92675 -0.00002 -0.00021 -0.00003 -0.00023 2.92652 R14 2.89923 -0.00032 -0.00076 -0.00008 -0.00084 2.89839 R15 2.92405 -0.00042 -0.00101 0.00008 -0.00093 2.92312 R16 2.06603 0.00010 0.00025 -0.00005 0.00019 2.06622 R17 2.07047 0.00001 0.00032 -0.00009 0.00024 2.07070 R18 2.31749 -0.00028 0.00010 -0.00015 -0.00005 2.31745 R19 2.95195 -0.00102 -0.00115 -0.00012 -0.00127 2.95068 R20 2.05152 0.00026 0.00021 0.00018 0.00038 2.05190 R21 2.83075 -0.00008 -0.00013 0.00005 -0.00008 2.83067 R22 2.98206 -0.00146 -0.00183 -0.00054 -0.00238 2.97968 R23 2.06212 0.00012 0.00004 -0.00001 0.00002 2.06214 R24 2.06618 0.00009 0.00038 -0.00022 0.00016 2.06634 R25 2.99267 0.00026 -0.00029 -0.00027 -0.00056 2.99211 R26 2.96666 -0.00023 -0.00315 0.00185 -0.00137 2.96529 R27 2.06636 -0.00001 0.00001 -0.00002 -0.00001 2.06635 R28 2.91109 0.00034 0.00016 -0.00013 0.00008 2.91117 R29 2.94864 -0.00020 -0.00087 0.00013 -0.00074 2.94790 R30 2.92135 -0.00070 -0.00031 -0.00039 -0.00075 2.92060 R31 3.53624 0.00001 0.00029 -0.00067 -0.00007 3.53617 R32 3.59671 -0.00067 -0.00283 0.00055 -0.00190 3.59480 R33 2.89827 0.00062 0.00088 0.00015 0.00103 2.89931 R34 2.06662 0.00030 0.00016 0.00005 0.00021 2.06683 R35 2.07055 0.00048 0.00078 0.00003 0.00082 2.07137 R36 2.90638 0.00052 0.00071 0.00003 0.00082 2.90720 R37 2.06842 -0.00010 0.00007 -0.00014 -0.00007 2.06834 R38 2.07061 -0.00005 0.00000 -0.00007 -0.00006 2.07055 R39 2.05569 0.00093 0.00061 0.00026 0.00086 2.05655 R40 2.07002 0.00011 -0.00001 0.00011 0.00010 2.07013 R41 2.07116 0.00010 0.00031 -0.00008 0.00023 2.07139 R42 2.05683 -0.00027 -0.00018 -0.00008 -0.00026 2.05657 R43 2.06097 0.00010 0.00024 0.00003 0.00027 2.06123 R44 3.45410 -0.00046 -0.00041 -0.00048 -0.00105 3.45305 R45 2.87598 -0.00055 -0.00039 0.00017 -0.00067 2.87531 R46 2.06623 0.00022 0.00047 -0.00001 0.00046 2.06669 R47 2.06601 0.00021 0.00009 -0.00008 0.00001 2.06602 R48 3.47516 -0.00078 -0.00134 0.00067 -0.00085 3.47432 R49 2.06460 -0.00016 -0.00034 -0.00002 -0.00036 2.06424 R50 2.06676 0.00010 0.00056 -0.00022 0.00035 2.06710 R51 2.06236 0.00005 0.00020 -0.00004 0.00017 2.06253 R52 2.06959 0.00010 0.00011 0.00005 0.00016 2.06976 R53 2.06917 -0.00007 -0.00010 -0.00002 -0.00011 2.06905 R54 2.05531 0.00007 0.00033 0.00006 0.00038 2.05570 R55 2.07066 0.00007 0.00023 -0.00006 0.00017 2.07084 R56 2.07060 -0.00002 -0.00023 0.00006 -0.00017 2.07043 A1 1.83016 0.00007 0.00140 -0.00024 0.00118 1.83133 A2 1.93837 0.00003 0.00107 -0.00008 0.00098 1.93935 A3 1.96047 -0.00002 -0.00110 0.00019 -0.00091 1.95956 A4 1.92545 -0.00006 0.00084 -0.00044 0.00039 1.92585 A5 1.94961 -0.00007 -0.00160 0.00025 -0.00135 1.94826 A6 1.86131 0.00004 -0.00055 0.00030 -0.00025 1.86106 A7 1.79360 -0.00009 -0.00074 0.00014 -0.00059 1.79302 A8 1.97792 0.00008 0.00085 -0.00016 0.00068 1.97860 A9 1.93626 0.00004 0.00014 0.00014 0.00028 1.93654 A10 1.98358 0.00001 0.00178 -0.00064 0.00114 1.98472 A11 1.92539 -0.00004 -0.00162 0.00036 -0.00126 1.92413 A12 1.84910 0.00000 -0.00047 0.00017 -0.00029 1.84881 A13 1.79742 0.00011 0.00057 -0.00002 0.00056 1.79798 A14 1.97684 -0.00069 0.00021 -0.00012 0.00009 1.97693 A15 1.92738 0.00019 -0.00068 0.00054 -0.00014 1.92724 A16 2.00154 0.00031 -0.00071 -0.00102 -0.00173 1.99981 A17 1.92416 0.00000 0.00032 0.00040 0.00072 1.92488 A18 1.83837 0.00009 0.00025 0.00028 0.00053 1.83889 A19 1.85225 0.00017 -0.00056 0.00030 -0.00025 1.85200 A20 2.20757 -0.00077 -0.00044 0.00005 -0.00038 2.20718 A21 2.16193 0.00055 -0.00111 0.00009 -0.00101 2.16092 A22 1.66270 -0.00004 0.00112 0.00012 0.00125 1.66395 A23 1.92553 -0.00015 -0.00197 0.00051 -0.00147 1.92407 A24 1.99941 0.00021 0.00182 -0.00071 0.00110 2.00052 A25 1.96714 0.00021 0.00219 -0.00004 0.00215 1.96929 A26 2.04060 -0.00021 -0.00248 -0.00064 -0.00313 2.03747 A27 1.86476 -0.00002 -0.00050 0.00070 0.00020 1.86497 A28 2.13483 -0.00018 -0.00042 -0.00076 -0.00117 2.13366 A29 1.87898 0.00042 0.00110 -0.00035 0.00075 1.87973 A30 1.87200 -0.00041 -0.00012 0.00005 -0.00006 1.87194 A31 1.79868 0.00002 0.00121 0.00004 0.00125 1.79993 A32 1.89563 0.00022 -0.00115 0.00063 -0.00052 1.89511 A33 1.86821 -0.00001 -0.00060 0.00052 -0.00008 1.86813 A34 2.06195 0.00083 0.00047 -0.00005 0.00043 2.06237 A35 2.16877 -0.00112 -0.00093 0.00014 -0.00077 2.16800 A36 2.02858 0.00024 -0.00083 0.00016 -0.00067 2.02791 A37 2.06311 0.00040 0.00016 -0.00022 -0.00006 2.06305 A38 2.20473 -0.00092 -0.00031 0.00014 -0.00019 2.20454 A39 2.00562 0.00052 0.00012 0.00011 0.00024 2.00586 A40 1.97848 -0.00007 -0.00039 -0.00026 -0.00066 1.97782 A41 1.92971 0.00005 -0.00039 0.00021 -0.00019 1.92953 A42 1.90734 0.00035 0.00303 -0.00048 0.00255 1.90989 A43 1.92342 -0.00026 -0.00227 0.00042 -0.00185 1.92157 A44 1.86074 -0.00010 0.00046 -0.00032 0.00015 1.86089 A45 1.85898 0.00003 -0.00034 0.00045 0.00011 1.85909 A46 1.97670 -0.00038 -0.00250 -0.00159 -0.00406 1.97265 A47 1.89969 -0.00112 -0.00579 0.00080 -0.00498 1.89471 A48 1.87117 0.00043 0.00125 0.00010 0.00133 1.87250 A49 1.95800 0.00102 0.00349 0.00028 0.00370 1.96169 A50 1.86417 0.00000 0.00259 0.00034 0.00294 1.86712 A51 1.88999 0.00008 0.00123 0.00011 0.00139 1.89138 A52 1.89995 0.00059 0.00057 0.00029 0.00084 1.90079 A53 2.03461 -0.00039 -0.00066 -0.00022 -0.00086 2.03375 A54 1.74202 -0.00057 -0.00242 -0.00038 -0.00279 1.73923 A55 1.92080 -0.00049 -0.00047 -0.00072 -0.00117 1.91963 A56 1.97262 0.00019 0.00199 0.00022 0.00222 1.97483 A57 1.88963 0.00069 0.00102 0.00089 0.00187 1.89150 A58 1.93188 -0.00050 0.00003 -0.00027 -0.00005 1.93183 A59 1.94854 0.00049 0.00115 0.00144 0.00235 1.95089 A60 1.92347 0.00034 0.00547 -0.00125 0.00384 1.92731 A61 1.93515 0.00017 0.00142 0.00094 0.00204 1.93719 A62 1.88808 -0.00042 -0.00411 -0.00035 -0.00471 1.88337 A63 1.83345 -0.00007 -0.00425 -0.00061 -0.00383 1.82962 A64 1.97601 0.00047 0.00116 0.00028 0.00135 1.97736 A65 1.91329 -0.00071 -0.00272 0.00007 -0.00261 1.91068 A66 1.88726 0.00012 0.00068 -0.00021 0.00047 1.88773 A67 1.92776 0.00042 0.00011 0.00036 0.00051 1.92826 A68 1.90628 -0.00052 -0.00020 -0.00039 -0.00058 1.90571 A69 1.84841 0.00021 0.00101 -0.00016 0.00083 1.84924 A70 1.96060 -0.00026 0.00072 0.00040 0.00113 1.96173 A71 1.90873 0.00020 0.00052 0.00001 0.00055 1.90928 A72 1.89950 0.00003 -0.00004 -0.00027 -0.00033 1.89917 A73 1.92895 0.00020 0.00040 0.00001 0.00039 1.92934 A74 1.90721 -0.00006 -0.00077 -0.00003 -0.00079 1.90642 A75 1.85567 -0.00011 -0.00094 -0.00015 -0.00109 1.85458 A76 1.95933 0.00000 -0.00083 -0.00028 -0.00110 1.95822 A77 1.92302 0.00003 -0.00073 -0.00001 -0.00072 1.92230 A78 1.91691 -0.00005 0.00171 -0.00018 0.00151 1.91842 A79 1.89158 -0.00025 -0.00067 -0.00008 -0.00074 1.89085 A80 1.90642 0.00033 0.00096 0.00030 0.00125 1.90767 A81 1.86393 -0.00006 -0.00045 0.00028 -0.00017 1.86376 A82 1.91040 -0.00037 -0.00137 -0.00021 -0.00158 1.90882 A83 1.96188 0.00058 0.00232 0.00002 0.00235 1.96422 A84 1.93288 -0.00004 -0.00024 0.00003 -0.00021 1.93267 A85 1.86778 -0.00017 -0.00077 -0.00003 -0.00080 1.86698 A86 1.88224 0.00015 0.00095 -0.00024 0.00071 1.88295 A87 1.90592 -0.00016 -0.00096 0.00041 -0.00054 1.90538 A88 1.67942 -0.00048 -0.00970 0.00044 -0.00688 1.67254 A89 1.88020 0.00007 -0.00615 0.00046 -0.00531 1.87489 A90 1.87349 -0.00042 -0.00030 -0.00067 -0.00120 1.87229 A91 1.92195 0.00027 0.00107 0.00085 0.00190 1.92385 A92 1.94762 -0.00007 0.00363 -0.00098 0.00226 1.94988 A93 1.94421 -0.00005 -0.00063 0.00051 0.00011 1.94432 A94 1.89514 0.00020 0.00230 -0.00018 0.00217 1.89731 A95 1.89750 -0.00029 -0.00381 0.00043 -0.00237 1.89512 A96 1.93447 -0.00005 -0.00142 0.00103 -0.00076 1.93371 A97 1.94322 0.00017 0.00410 -0.00175 0.00230 1.94551 A98 1.90482 0.00050 0.00450 -0.00099 0.00329 1.90811 A99 1.87913 -0.00035 -0.00376 0.00096 -0.00324 1.87589 A100 1.90356 0.00002 0.00036 0.00030 0.00076 1.90432 A101 1.73892 0.00009 -0.00434 0.00027 -0.00112 1.73780 A102 1.99113 -0.00002 -0.00008 -0.00019 -0.00027 1.99086 A103 1.91723 0.00030 0.00082 0.00032 0.00114 1.91837 A104 1.91564 -0.00015 0.00022 -0.00041 -0.00019 1.91545 A105 1.87701 -0.00012 -0.00073 0.00024 -0.00050 1.87652 A106 1.87699 0.00004 -0.00009 0.00001 -0.00008 1.87691 A107 1.88234 -0.00005 -0.00018 0.00005 -0.00013 1.88220 A108 1.97776 -0.00004 0.00047 -0.00058 -0.00011 1.97766 A109 1.92233 -0.00002 -0.00074 0.00019 -0.00055 1.92178 A110 1.91037 -0.00007 0.00053 -0.00008 0.00045 1.91081 A111 1.89277 -0.00003 -0.00118 0.00013 -0.00105 1.89172 A112 1.88345 0.00013 0.00057 0.00033 0.00090 1.88435 A113 1.87397 0.00005 0.00036 0.00004 0.00041 1.87437 D1 -0.03073 0.00001 -0.00771 0.00196 -0.00575 -0.03647 D2 -2.17867 0.00002 -0.00986 0.00274 -0.00712 -2.18580 D3 2.02696 -0.00006 -0.00993 0.00252 -0.00741 2.01956 D4 -2.11038 0.00002 -0.01009 0.00267 -0.00742 -2.11780 D5 2.02486 0.00003 -0.01224 0.00345 -0.00880 2.01607 D6 -0.05269 -0.00005 -0.01232 0.00324 -0.00908 -0.06177 D7 2.08996 -0.00003 -0.00938 0.00222 -0.00715 2.08280 D8 -0.05799 -0.00003 -0.01153 0.00300 -0.00853 -0.06652 D9 -2.13554 -0.00011 -0.01160 0.00278 -0.00881 -2.14435 D10 -0.51552 0.00008 0.00769 -0.00152 0.00618 -0.50934 D11 1.65640 0.00014 0.00733 -0.00286 0.00447 1.66087 D12 -2.56980 -0.00007 0.00732 -0.00221 0.00510 -2.56470 D13 1.57279 0.00012 0.01021 -0.00198 0.00822 1.58101 D14 -2.53848 0.00018 0.00984 -0.00333 0.00652 -2.53196 D15 -0.48149 -0.00002 0.00983 -0.00268 0.00715 -0.47435 D16 -2.64331 0.00009 0.00904 -0.00174 0.00730 -2.63601 D17 -0.47139 0.00015 0.00868 -0.00308 0.00560 -0.46580 D18 1.58559 -0.00005 0.00866 -0.00244 0.00623 1.59182 D19 0.59416 -0.00010 0.00516 -0.00176 0.00341 0.59757 D20 -2.18590 -0.00012 0.01127 -0.00305 0.00822 -2.17768 D21 2.73832 -0.00006 0.00669 -0.00222 0.00448 2.74279 D22 -0.04174 -0.00008 0.01280 -0.00351 0.00929 -0.03246 D23 -1.47119 -0.00008 0.00613 -0.00216 0.00397 -1.46721 D24 2.03194 -0.00010 0.01224 -0.00346 0.00879 2.04072 D25 0.83454 -0.00020 -0.00444 0.00056 -0.00388 0.83066 D26 -1.20030 -0.00038 -0.00680 0.00040 -0.00640 -1.20670 D27 2.97810 -0.00038 -0.00594 -0.00040 -0.00634 2.97176 D28 -1.32108 0.00040 -0.00469 0.00132 -0.00337 -1.32446 D29 2.92727 0.00023 -0.00706 0.00116 -0.00590 2.92137 D30 0.82248 0.00022 -0.00619 0.00036 -0.00584 0.81664 D31 2.89109 0.00007 -0.00477 0.00136 -0.00341 2.88767 D32 0.85625 -0.00010 -0.00714 0.00120 -0.00594 0.85031 D33 -1.24854 -0.00011 -0.00627 0.00039 -0.00588 -1.25442 D34 -1.41403 0.00011 0.00770 0.00004 0.00774 -1.40630 D35 2.79552 -0.00015 0.00534 0.00083 0.00618 2.80170 D36 0.79026 -0.00014 0.00555 0.00038 0.00593 0.79619 D37 0.64235 -0.00003 0.00809 -0.00082 0.00728 0.64963 D38 -1.43127 -0.00030 0.00574 -0.00003 0.00571 -1.42556 D39 2.84665 -0.00029 0.00595 -0.00049 0.00547 2.85211 D40 2.76102 0.00022 0.00825 -0.00074 0.00751 2.76853 D41 0.68739 -0.00005 0.00590 0.00005 0.00595 0.69334 D42 -1.31788 -0.00003 0.00611 -0.00041 0.00570 -1.31218 D43 -0.88866 0.00017 -0.00089 0.00081 -0.00008 -0.88873 D44 1.11195 0.00005 -0.00190 0.00143 -0.00046 1.11149 D45 -3.00032 0.00003 -0.00276 0.00184 -0.00091 -3.00123 D46 1.90335 -0.00015 -0.00663 0.00205 -0.00457 1.89878 D47 -2.37923 -0.00027 -0.00763 0.00267 -0.00496 -2.38418 D48 -0.20831 -0.00029 -0.00849 0.00308 -0.00541 -0.21372 D49 3.03101 -0.00037 -0.00574 -0.00026 -0.00600 3.02500 D50 0.04703 -0.00035 -0.00550 -0.00043 -0.00593 0.04110 D51 0.31103 -0.00025 0.00124 -0.00181 -0.00057 0.31046 D52 -2.67295 -0.00023 0.00148 -0.00198 -0.00049 -2.67344 D53 0.95850 0.00000 0.00080 0.00107 0.00187 0.96038 D54 -1.15027 -0.00005 0.00120 0.00065 0.00186 -1.14842 D55 3.06609 -0.00008 0.00079 0.00065 0.00145 3.06754 D56 -0.87646 0.00001 -0.00057 0.00067 0.00010 -0.87636 D57 -2.98524 -0.00004 -0.00017 0.00025 0.00008 -2.98516 D58 1.23112 -0.00006 -0.00058 0.00025 -0.00033 1.23080 D59 -3.14103 0.00015 0.00147 0.00098 0.00245 -3.13857 D60 1.03338 0.00010 0.00187 0.00056 0.00244 1.03582 D61 -1.03344 0.00007 0.00146 0.00056 0.00203 -1.03142 D62 -0.95439 -0.00006 0.00479 -0.00237 0.00241 -0.95198 D63 -3.07804 0.00002 0.00653 -0.00227 0.00425 -3.07378 D64 1.14867 0.00002 0.00621 -0.00239 0.00381 1.15248 D65 0.96882 -0.00010 0.00586 -0.00314 0.00272 0.97154 D66 -1.15483 -0.00002 0.00760 -0.00304 0.00456 -1.15027 D67 3.07188 -0.00002 0.00728 -0.00316 0.00412 3.07600 D68 -3.09246 0.00001 0.00650 -0.00308 0.00342 -3.08905 D69 1.06707 0.00009 0.00824 -0.00298 0.00526 1.07233 D70 -0.98940 0.00009 0.00792 -0.00310 0.00482 -0.98459 D71 -1.71258 -0.00090 -0.01633 0.00236 -0.01397 -1.72655 D72 1.67138 -0.00072 -0.00997 0.00107 -0.00890 1.66248 D73 0.39940 -0.00044 -0.01406 0.00143 -0.01262 0.38678 D74 -2.49982 -0.00026 -0.00770 0.00014 -0.00755 -2.50737 D75 2.37684 -0.00036 -0.01463 0.00229 -0.01233 2.36451 D76 -0.52238 -0.00018 -0.00827 0.00100 -0.00727 -0.52964 D77 -2.42061 -0.00016 -0.00263 -0.00328 -0.00592 -2.42653 D78 -0.23597 -0.00062 -0.00329 -0.00418 -0.00745 -0.24342 D79 1.79286 -0.00033 -0.00391 -0.00346 -0.00738 1.78548 D80 0.95915 -0.00007 0.00345 -0.00453 -0.00108 0.95807 D81 -3.13939 -0.00052 0.00278 -0.00543 -0.00262 3.14118 D82 -1.11056 -0.00023 0.00217 -0.00471 -0.00254 -1.11311 D83 1.85018 -0.00017 0.00401 -0.00080 0.00320 1.85339 D84 -0.31963 0.00018 0.00760 -0.00132 0.00628 -0.31334 D85 -2.36038 -0.00010 0.00642 -0.00170 0.00472 -2.35566 D86 -1.13829 -0.00015 0.00423 -0.00093 0.00330 -1.13500 D87 2.97508 0.00020 0.00783 -0.00146 0.00638 2.98146 D88 0.93433 -0.00008 0.00665 -0.00183 0.00481 0.93914 D89 -0.87293 0.00026 0.00004 0.00049 0.00051 -0.87242 D90 -3.06362 0.00007 0.00171 0.00066 0.00242 -3.06120 D91 1.17884 0.00032 0.00259 0.00006 0.00265 1.18149 D92 1.30029 0.00008 -0.00252 0.00090 -0.00166 1.29863 D93 -0.89040 -0.00011 -0.00086 0.00107 0.00025 -0.89015 D94 -2.93113 0.00014 0.00003 0.00047 0.00049 -2.93064 D95 -2.97222 -0.00007 -0.00380 0.00146 -0.00237 -2.97459 D96 1.12028 -0.00026 -0.00214 0.00164 -0.00046 1.11982 D97 -0.92045 -0.00001 -0.00126 0.00104 -0.00022 -0.92068 D98 1.04078 0.00036 0.00481 0.00040 0.00520 1.04598 D99 -1.20892 0.00078 0.00558 0.00100 0.00655 -1.20237 D100 2.95933 0.00012 0.00325 0.00023 0.00347 2.96280 D101 -3.08334 -0.00063 -0.00212 0.00046 -0.00168 -3.08502 D102 0.95015 -0.00021 -0.00134 0.00106 -0.00034 0.94981 D103 -1.16479 -0.00087 -0.00367 0.00028 -0.00341 -1.16820 D104 -1.01507 0.00005 0.00303 0.00096 0.00399 -1.01108 D105 3.01842 0.00047 0.00381 0.00156 0.00533 3.02375 D106 0.90348 -0.00019 0.00148 0.00079 0.00225 0.90574 D107 1.28069 -0.00036 -0.00136 -0.00098 -0.00235 1.27833 D108 -2.83774 -0.00015 0.00135 0.00108 0.00197 -2.83577 D109 -0.80721 0.00027 0.00023 0.00042 0.00107 -0.80614 D110 -0.92086 0.00025 0.00373 0.00027 0.00400 -0.91685 D111 1.24390 0.00046 0.00644 0.00234 0.00832 1.25223 D112 -3.00875 0.00087 0.00532 0.00168 0.00743 -3.00133 D113 -2.97381 -0.00041 -0.00232 -0.00038 -0.00269 -2.97650 D114 -0.80905 -0.00020 0.00039 0.00169 0.00163 -0.80742 D115 1.22148 0.00022 -0.00073 0.00103 0.00073 1.22221 D116 -3.13405 0.00026 0.00112 -0.00099 0.00011 -3.13394 D117 -1.02406 -0.00004 -0.00079 -0.00128 -0.00207 -1.02614 D118 1.02452 -0.00013 -0.00075 -0.00106 -0.00181 1.02271 D119 -0.95998 0.00035 0.00097 -0.00138 -0.00043 -0.96040 D120 1.15001 0.00005 -0.00094 -0.00168 -0.00261 1.14740 D121 -3.08459 -0.00004 -0.00089 -0.00145 -0.00234 -3.08693 D122 1.20391 0.00073 0.00382 -0.00098 0.00281 1.20672 D123 -2.96929 0.00042 0.00191 -0.00127 0.00063 -2.96865 D124 -0.92071 0.00034 0.00195 -0.00105 0.00090 -0.91980 D125 -0.91303 0.00031 0.00147 -0.00094 0.00053 -0.91251 D126 -2.98605 0.00040 0.00189 -0.00077 0.00111 -2.98494 D127 1.15995 0.00023 0.00164 -0.00135 0.00029 1.16024 D128 -2.92822 -0.00014 0.00138 -0.00115 0.00024 -2.92799 D129 1.28195 -0.00004 0.00180 -0.00099 0.00081 1.28276 D130 -0.85524 -0.00021 0.00155 -0.00156 0.00000 -0.85524 D131 1.22248 -0.00013 -0.00006 -0.00102 -0.00107 1.22141 D132 -0.85054 -0.00003 0.00036 -0.00085 -0.00049 -0.85103 D133 -2.98772 -0.00021 0.00011 -0.00143 -0.00131 -2.98903 D134 0.90940 -0.00024 -0.00470 -0.00157 -0.00627 0.90313 D135 3.07049 0.00011 -0.00579 -0.00084 -0.00661 3.06388 D136 -1.20524 0.00004 -0.00566 -0.00111 -0.00674 -1.21198 D137 -1.26301 -0.00063 -0.00723 -0.00391 -0.01075 -1.27375 D138 0.89808 -0.00029 -0.00833 -0.00318 -0.01108 0.88700 D139 2.90554 -0.00035 -0.00820 -0.00346 -0.01122 2.89432 D140 3.01844 -0.00039 -0.00059 -0.00349 -0.00457 3.01387 D141 -1.10366 -0.00005 -0.00168 -0.00276 -0.00491 -1.10857 D142 0.90380 -0.00012 -0.00155 -0.00303 -0.00504 0.89876 D143 2.61617 0.00102 0.02668 0.00109 0.02798 2.64415 D144 -1.50410 0.00084 0.02862 0.00247 0.03114 -1.47295 D145 0.53157 0.00039 0.02210 0.00219 0.02445 0.55602 D146 -2.25563 -0.00091 -0.01885 -0.00417 -0.02289 -2.27851 D147 1.91330 -0.00023 -0.01951 -0.00286 -0.02218 1.89112 D148 -0.15437 -0.00019 -0.01698 -0.00347 -0.02031 -0.17468 D149 -0.93321 -0.00031 0.00167 0.00063 0.00235 -0.93086 D150 1.21524 -0.00008 0.00306 0.00093 0.00402 1.21927 D151 -3.04756 -0.00009 0.00221 0.00060 0.00284 -3.04472 D152 -3.08635 -0.00004 0.00432 0.00006 0.00440 -3.08196 D153 -0.93790 0.00019 0.00571 0.00035 0.00607 -0.93183 D154 1.08248 0.00018 0.00485 0.00003 0.00489 1.08737 D155 1.17066 -0.00022 0.00316 0.00027 0.00344 1.17410 D156 -2.96407 0.00001 0.00455 0.00057 0.00511 -2.95896 D157 -0.94369 0.00000 0.00369 0.00025 0.00393 -0.93976 D158 0.96069 0.00010 0.00002 0.00072 0.00078 0.96147 D159 -1.16731 0.00023 0.00193 0.00097 0.00291 -1.16440 D160 3.09128 0.00027 0.00231 0.00052 0.00284 3.09412 D161 -1.17637 -0.00013 -0.00145 0.00042 -0.00101 -1.17738 D162 2.97882 0.00001 0.00046 0.00066 0.00112 2.97994 D163 0.95422 0.00004 0.00084 0.00022 0.00105 0.95528 D164 3.07061 -0.00008 -0.00009 0.00062 0.00055 3.07117 D165 0.94261 0.00006 0.00182 0.00086 0.00268 0.94530 D166 -1.08198 0.00010 0.00220 0.00041 0.00262 -1.07936 D167 -0.83827 -0.00071 -0.02105 0.00012 -0.02165 -0.85993 D168 -2.93792 -0.00043 -0.02185 0.00141 -0.02077 -2.95869 D169 1.28522 -0.00057 -0.02502 0.00154 -0.02371 1.26150 D170 0.80295 0.00070 0.01175 -0.00297 0.00910 0.81205 D171 -1.29069 0.00030 0.00950 -0.00266 0.00701 -1.28367 D172 2.87026 0.00019 0.00719 -0.00256 0.00499 2.87526 D173 2.85520 0.00019 0.00967 -0.00406 0.00566 2.86086 D174 0.76156 -0.00022 0.00742 -0.00375 0.00358 0.76515 D175 -1.36067 -0.00032 0.00511 -0.00365 0.00156 -1.35911 D176 -1.30664 0.00036 0.01477 -0.00462 0.01012 -1.29652 D177 2.88290 -0.00005 0.01252 -0.00431 0.00804 2.89095 D178 0.76067 -0.00015 0.01021 -0.00421 0.00602 0.76669 D179 -0.38422 -0.00020 0.00316 0.00400 0.00744 -0.37678 D180 1.72774 -0.00013 0.00178 0.00493 0.00705 1.73479 D181 -2.49151 -0.00003 0.00251 0.00529 0.00792 -2.48358 Item Value Threshold Converged? Maximum Force 0.001465 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.110307 0.001800 NO RMS Displacement 0.015825 0.001200 NO Predicted change in Energy=-1.697088D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.298593 0.346765 1.787460 2 6 0 2.529471 -1.004857 1.682719 3 6 0 3.651204 0.721588 0.320525 4 6 0 2.470517 -1.240658 0.186272 5 6 0 3.774560 -0.679994 -0.383481 6 6 0 2.611327 1.692629 -0.337625 7 6 0 1.270844 1.191625 -0.924859 8 8 0 1.198068 1.019805 -2.136920 9 6 0 1.366633 -1.449665 -0.544122 10 1 0 1.466903 -1.494363 -1.624378 11 6 0 -0.044151 -1.444938 -0.040685 12 6 0 -0.852844 -0.158468 -0.461685 13 6 0 -0.082380 1.188254 -0.145856 14 6 0 -2.266111 -0.212278 0.218056 15 6 0 -2.155553 0.081094 1.731440 16 6 0 -1.385599 1.370616 2.044832 17 6 0 0.000133 1.402887 1.377411 18 6 0 -0.754384 2.443308 -0.783615 19 1 0 -0.990003 -0.201182 -1.545673 20 16 0 -3.476810 0.953818 -0.604166 21 6 0 -4.971412 -0.018702 -0.205049 22 6 0 -4.699024 -1.459720 -0.610485 23 16 0 -3.036750 -1.939195 0.011724 24 6 0 5.027315 -1.430241 0.132311 25 6 0 3.890250 -0.619486 -1.911677 26 1 0 4.209781 0.236366 2.380955 27 1 0 2.703597 1.125402 2.270036 28 1 0 1.550821 -0.983583 2.162040 29 1 0 3.086491 -1.811644 2.172023 30 1 0 4.609689 1.252456 0.281132 31 1 0 3.096108 2.167318 -1.195048 32 1 0 2.399668 2.483955 0.390188 33 1 0 -0.064240 -1.562184 1.044052 34 1 0 -0.581428 -2.301958 -0.456024 35 1 0 -3.156857 0.117056 2.169979 36 1 0 -1.648402 -0.766059 2.207476 37 1 0 -1.981699 2.234433 1.734258 38 1 0 -1.265264 1.455313 3.130591 39 1 0 0.617107 0.630096 1.831826 40 1 0 0.483887 2.361696 1.593524 41 1 0 -0.068849 3.296015 -0.717027 42 1 0 -1.670473 2.731508 -0.271664 43 1 0 -0.972621 2.270507 -1.838254 44 1 0 -5.800474 0.411901 -0.773638 45 1 0 -5.199616 0.059376 0.861307 46 1 0 -4.723350 -1.568024 -1.697180 47 1 0 -5.426515 -2.145045 -0.165936 48 1 0 5.063136 -1.543306 1.217291 49 1 0 5.933791 -0.897057 -0.173671 50 1 0 5.064170 -2.433186 -0.305342 51 1 0 3.082412 -0.063853 -2.382884 52 1 0 3.902296 -1.632668 -2.329026 53 1 0 4.836013 -0.140249 -2.187828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4985637 0.1479014 0.1412643 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.4447435965 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2528.3634003210 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= 0.999982 -0.006029 0.000230 0.000571 Ang= -0.69 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= 26587587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 742. Iteration 1 A*A^-1 deviation from orthogonality is 3.27D-15 for 695 73. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 742. Iteration 1 A^-1*A deviation from orthogonality is 3.63D-15 for 2947 539. Error on total polarization charges = 0.01151 SCF Done: E(RB3LYP) = -1651.88269809 A.U. after 9 cycles NFock= 9 Conv=0.97D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026155 -0.000130840 0.000125209 2 6 0.000005399 0.000020781 0.000033331 3 6 -0.000104031 -0.000056970 -0.000021480 4 6 0.000017786 0.000122611 0.000047832 5 6 -0.000020478 -0.000012367 -0.000100445 6 6 0.000050743 -0.000050464 -0.000069613 7 6 -0.000031750 -0.000022728 -0.000132121 8 8 0.000054812 -0.000085806 -0.000026170 9 6 0.000053922 -0.000039553 -0.000009041 10 1 0.000072809 -0.000003250 0.000078658 11 6 0.000129312 -0.000120621 -0.000120940 12 6 0.000099218 0.000123087 0.000040442 13 6 -0.000069281 0.000051549 -0.000009567 14 6 0.000380968 -0.000396166 -0.000281850 15 6 -0.000087396 -0.000064996 0.000142800 16 6 -0.000026562 -0.000046761 -0.000010998 17 6 0.000052791 0.000047022 0.000003626 18 6 -0.000077794 -0.000054797 -0.000025992 19 1 -0.000013016 -0.000055860 -0.000024491 20 16 -0.000197636 0.000080702 0.000519383 21 6 -0.000256627 0.000568397 -0.000373498 22 6 0.000249389 -0.000032553 0.000171801 23 16 -0.000405268 0.000028086 0.000272106 24 6 0.000075059 -0.000006206 0.000024724 25 6 0.000020129 0.000040859 0.000012554 26 1 -0.000024709 0.000039208 -0.000000859 27 1 0.000015098 -0.000030143 -0.000015980 28 1 -0.000026159 0.000005714 -0.000002887 29 1 -0.000008800 -0.000006628 0.000024944 30 1 0.000008931 0.000020757 -0.000013873 31 1 0.000018716 0.000027239 0.000001301 32 1 0.000001847 0.000009940 0.000001453 33 1 0.000032286 0.000002248 0.000022039 34 1 -0.000027447 -0.000090497 -0.000000411 35 1 0.000081334 -0.000221649 0.000038173 36 1 -0.000027941 0.000031956 -0.000037086 37 1 0.000005123 -0.000000522 -0.000016854 38 1 0.000006283 0.000012133 0.000000127 39 1 -0.000029717 0.000032512 -0.000014080 40 1 -0.000010723 0.000028593 -0.000041117 41 1 0.000014830 0.000015487 -0.000032911 42 1 0.000037765 -0.000023049 -0.000006683 43 1 -0.000006972 -0.000034136 0.000021496 44 1 0.000084114 0.000049606 0.000046582 45 1 -0.000120536 0.000102158 -0.000169508 46 1 0.000049372 0.000018600 -0.000046182 47 1 -0.000031211 0.000027661 -0.000030499 48 1 0.000009099 0.000001777 -0.000052129 49 1 -0.000014084 0.000035189 -0.000003072 50 1 0.000024729 -0.000005395 0.000002100 51 1 -0.000064479 0.000033099 0.000038977 52 1 0.000006569 -0.000002808 0.000020280 53 1 -0.000001970 0.000017794 0.000000401 ------------------------------------------------------------------- Cartesian Forces: Max 0.000568397 RMS 0.000112357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000485140 RMS 0.000102152 Search for a local minimum. Step number 14 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.19D-04 DEPred=-1.70D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.1213D-01 3.0713D-01 Trust test= 1.29D+00 RLast= 1.02D-01 DXMaxT set to 2.12D-01 ITU= 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00231 0.00238 0.00289 0.00381 0.00400 Eigenvalues --- 0.00508 0.00579 0.00671 0.00811 0.01085 Eigenvalues --- 0.01233 0.01509 0.01745 0.01842 0.02030 Eigenvalues --- 0.02236 0.02502 0.02887 0.03027 0.03410 Eigenvalues --- 0.03711 0.03898 0.04024 0.04090 0.04214 Eigenvalues --- 0.04238 0.04346 0.04400 0.04695 0.04792 Eigenvalues --- 0.04826 0.04877 0.05006 0.05077 0.05145 Eigenvalues --- 0.05229 0.05241 0.05350 0.05475 0.05538 Eigenvalues --- 0.05580 0.05624 0.05641 0.05709 0.05816 Eigenvalues --- 0.05920 0.06001 0.06220 0.06310 0.06458 Eigenvalues --- 0.06708 0.07095 0.07187 0.07325 0.07712 Eigenvalues --- 0.08007 0.08075 0.08220 0.08314 0.08319 Eigenvalues --- 0.08473 0.08909 0.09457 0.09566 0.09687 Eigenvalues --- 0.10034 0.10079 0.10545 0.10716 0.10968 Eigenvalues --- 0.11068 0.11153 0.11745 0.12041 0.12429 Eigenvalues --- 0.12559 0.14648 0.15265 0.15625 0.15785 Eigenvalues --- 0.15941 0.15973 0.16000 0.16003 0.16010 Eigenvalues --- 0.16025 0.16058 0.16191 0.16816 0.17769 Eigenvalues --- 0.18357 0.19726 0.20277 0.20439 0.20834 Eigenvalues --- 0.21011 0.21526 0.23396 0.23916 0.24417 Eigenvalues --- 0.24714 0.24989 0.25404 0.25783 0.26454 Eigenvalues --- 0.26586 0.26802 0.26846 0.27449 0.27546 Eigenvalues --- 0.27803 0.28435 0.28720 0.28879 0.29384 Eigenvalues --- 0.29884 0.29906 0.30320 0.30530 0.31979 Eigenvalues --- 0.33439 0.33548 0.33629 0.33787 0.33837 Eigenvalues --- 0.33849 0.33921 0.33992 0.34003 0.34035 Eigenvalues --- 0.34050 0.34055 0.34069 0.34073 0.34100 Eigenvalues --- 0.34146 0.34154 0.34192 0.34272 0.34289 Eigenvalues --- 0.34315 0.34348 0.34367 0.34448 0.34538 Eigenvalues --- 0.34715 0.34956 0.35122 0.35356 0.35900 Eigenvalues --- 0.41705 0.54372 0.86003 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.69389048D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.81117 -0.02698 0.21800 -0.06014 0.05795 Iteration 1 RMS(Cart)= 0.01364091 RMS(Int)= 0.00016932 Iteration 2 RMS(Cart)= 0.00019203 RMS(Int)= 0.00012371 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00012371 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94543 -0.00007 -0.00007 0.00005 -0.00002 2.94541 R2 2.93773 -0.00012 0.00005 -0.00022 -0.00017 2.93756 R3 2.06551 0.00004 0.00002 0.00011 0.00013 2.06563 R4 2.06420 0.00003 0.00005 -0.00003 0.00001 2.06421 R5 2.86493 -0.00007 -0.00010 -0.00014 -0.00024 2.86470 R6 2.05968 -0.00001 0.00000 -0.00004 -0.00005 2.05963 R7 2.07060 -0.00001 0.00005 -0.00009 -0.00004 2.07057 R8 2.97311 -0.00005 -0.00002 -0.00036 -0.00037 2.97273 R9 2.96237 0.00003 -0.00021 0.00011 -0.00010 2.96227 R10 2.07187 0.00002 0.00000 0.00006 0.00006 2.07193 R11 2.89041 -0.00005 0.00009 -0.00020 -0.00012 2.89029 R12 2.53232 0.00007 0.00004 0.00014 0.00018 2.53250 R13 2.92652 -0.00003 -0.00002 -0.00007 -0.00009 2.92643 R14 2.89839 0.00003 -0.00004 -0.00005 -0.00009 2.89830 R15 2.92312 -0.00002 -0.00016 -0.00008 -0.00024 2.92288 R16 2.06622 0.00002 0.00006 0.00003 0.00009 2.06631 R17 2.07070 -0.00001 0.00002 -0.00004 -0.00001 2.07069 R18 2.31745 0.00001 0.00004 -0.00003 0.00001 2.31745 R19 2.95068 -0.00018 -0.00009 -0.00057 -0.00066 2.95002 R20 2.05190 0.00006 -0.00003 0.00021 0.00017 2.05208 R21 2.83067 0.00004 0.00002 0.00035 0.00037 2.83104 R22 2.97968 -0.00022 -0.00007 -0.00036 -0.00043 2.97925 R23 2.06214 -0.00002 -0.00011 -0.00009 -0.00020 2.06194 R24 2.06634 0.00009 0.00035 0.00001 0.00036 2.06670 R25 2.99211 -0.00015 -0.00013 -0.00035 -0.00048 2.99163 R26 2.96529 -0.00034 -0.00172 0.00085 -0.00091 2.96438 R27 2.06635 0.00000 0.00006 0.00001 0.00007 2.06642 R28 2.91117 0.00008 0.00010 0.00002 0.00015 2.91132 R29 2.94790 -0.00001 -0.00021 0.00011 -0.00010 2.94781 R30 2.92060 -0.00025 -0.00009 -0.00039 -0.00052 2.92009 R31 3.53617 -0.00049 -0.00332 -0.00037 -0.00352 3.53265 R32 3.59480 0.00005 0.00105 -0.00025 0.00100 3.59580 R33 2.89931 0.00002 0.00000 0.00006 0.00006 2.89936 R34 2.06683 0.00015 0.00012 0.00000 0.00011 2.06694 R35 2.07137 0.00004 -0.00018 0.00006 -0.00012 2.07124 R36 2.90720 0.00001 -0.00002 0.00000 0.00002 2.90721 R37 2.06834 0.00001 -0.00001 0.00001 0.00000 2.06834 R38 2.07055 0.00000 0.00002 -0.00003 -0.00001 2.07054 R39 2.05655 0.00004 0.00001 -0.00003 -0.00002 2.05653 R40 2.07013 0.00002 0.00000 0.00006 0.00007 2.07019 R41 2.07139 0.00001 0.00000 0.00003 0.00003 2.07141 R42 2.05657 0.00003 -0.00003 -0.00003 -0.00006 2.05651 R43 2.06123 0.00005 0.00017 0.00006 0.00023 2.06146 R44 3.45305 -0.00023 -0.00023 -0.00053 -0.00084 3.45220 R45 2.87531 -0.00013 0.00082 -0.00027 0.00031 2.87562 R46 2.06669 0.00003 -0.00010 0.00010 0.00001 2.06669 R47 2.06602 0.00017 0.00011 -0.00006 0.00005 2.06608 R48 3.47432 -0.00015 0.00155 0.00034 0.00179 3.47611 R49 2.06424 -0.00006 -0.00009 -0.00014 -0.00022 2.06402 R50 2.06710 0.00002 0.00001 -0.00006 -0.00005 2.06705 R51 2.06253 0.00006 0.00009 0.00000 0.00009 2.06262 R52 2.06976 0.00002 0.00001 0.00006 0.00007 2.06982 R53 2.06905 -0.00002 -0.00002 -0.00002 -0.00004 2.06901 R54 2.05570 -0.00007 0.00003 -0.00014 -0.00010 2.05559 R55 2.07084 0.00001 0.00003 0.00000 0.00003 2.07087 R56 2.07043 0.00001 -0.00004 0.00005 0.00001 2.07044 A1 1.83133 0.00003 0.00016 -0.00005 0.00011 1.83144 A2 1.93935 -0.00002 -0.00001 -0.00005 -0.00006 1.93929 A3 1.95956 0.00000 -0.00010 0.00005 -0.00005 1.95951 A4 1.92585 -0.00002 0.00016 -0.00033 -0.00017 1.92568 A5 1.94826 0.00000 -0.00009 0.00022 0.00013 1.94839 A6 1.86106 0.00001 -0.00011 0.00014 0.00003 1.86109 A7 1.79302 -0.00003 -0.00008 -0.00045 -0.00054 1.79248 A8 1.97860 0.00000 -0.00013 0.00009 -0.00005 1.97855 A9 1.93654 0.00002 0.00001 0.00032 0.00033 1.93687 A10 1.98472 0.00002 0.00029 -0.00015 0.00015 1.98487 A11 1.92413 0.00000 -0.00013 0.00023 0.00009 1.92423 A12 1.84881 -0.00001 0.00004 -0.00001 0.00003 1.84884 A13 1.79798 -0.00001 0.00005 -0.00050 -0.00045 1.79753 A14 1.97693 -0.00013 -0.00004 -0.00005 -0.00009 1.97684 A15 1.92724 0.00002 -0.00028 0.00020 -0.00008 1.92716 A16 1.99981 0.00013 0.00044 -0.00005 0.00039 2.00020 A17 1.92488 -0.00004 -0.00022 0.00031 0.00009 1.92496 A18 1.83889 0.00003 0.00002 0.00011 0.00013 1.83903 A19 1.85200 0.00000 -0.00016 -0.00063 -0.00080 1.85120 A20 2.20718 -0.00015 0.00022 -0.00051 -0.00029 2.20689 A21 2.16092 0.00014 -0.00016 0.00126 0.00110 2.16201 A22 1.66395 -0.00003 0.00009 -0.00050 -0.00041 1.66354 A23 1.92407 -0.00002 -0.00038 -0.00020 -0.00058 1.92349 A24 2.00052 0.00005 0.00028 0.00024 0.00052 2.00104 A25 1.96929 0.00001 -0.00013 -0.00008 -0.00021 1.96908 A26 2.03747 0.00002 0.00000 0.00081 0.00081 2.03828 A27 1.86497 -0.00003 0.00010 -0.00029 -0.00019 1.86478 A28 2.13366 -0.00007 0.00013 -0.00032 -0.00020 2.13345 A29 1.87973 0.00005 0.00018 -0.00013 0.00005 1.87979 A30 1.87194 -0.00001 0.00008 -0.00002 0.00006 1.87199 A31 1.79993 0.00007 0.00002 0.00032 0.00034 1.80027 A32 1.89511 0.00000 -0.00017 0.00011 -0.00006 1.89505 A33 1.86813 -0.00002 -0.00029 0.00010 -0.00020 1.86794 A34 2.06237 0.00020 0.00032 -0.00004 0.00027 2.06265 A35 2.16800 -0.00019 -0.00025 0.00003 -0.00022 2.16778 A36 2.02791 -0.00001 0.00007 -0.00035 -0.00028 2.02763 A37 2.06305 0.00010 0.00016 0.00018 0.00035 2.06339 A38 2.20454 -0.00021 -0.00040 -0.00028 -0.00069 2.20385 A39 2.00586 0.00010 0.00013 0.00022 0.00035 2.00622 A40 1.97782 -0.00005 -0.00006 0.00014 0.00007 1.97789 A41 1.92953 0.00001 -0.00005 -0.00013 -0.00017 1.92935 A42 1.90989 0.00006 -0.00008 -0.00022 -0.00030 1.90959 A43 1.92157 -0.00005 -0.00021 0.00014 -0.00006 1.92151 A44 1.86089 0.00004 0.00028 0.00000 0.00028 1.86117 A45 1.85909 0.00000 0.00015 0.00006 0.00021 1.85930 A46 1.97265 0.00010 0.00090 -0.00046 0.00045 1.97310 A47 1.89471 -0.00016 -0.00138 0.00125 -0.00012 1.89459 A48 1.87250 0.00004 -0.00009 -0.00036 -0.00045 1.87205 A49 1.96169 -0.00003 0.00025 0.00003 0.00024 1.96194 A50 1.86712 -0.00001 0.00026 -0.00024 0.00003 1.86714 A51 1.89138 0.00007 0.00005 -0.00028 -0.00021 1.89117 A52 1.90079 -0.00002 0.00001 -0.00065 -0.00064 1.90014 A53 2.03375 -0.00006 -0.00009 -0.00022 -0.00029 2.03346 A54 1.73923 0.00007 0.00023 -0.00002 0.00022 1.73945 A55 1.91963 0.00008 0.00045 0.00048 0.00094 1.92057 A56 1.97483 -0.00011 -0.00099 -0.00001 -0.00099 1.97384 A57 1.89150 0.00003 0.00028 0.00036 0.00062 1.89211 A58 1.93183 0.00016 -0.00016 -0.00009 -0.00015 1.93168 A59 1.95089 -0.00004 0.00134 0.00003 0.00126 1.95215 A60 1.92731 -0.00020 -0.00239 0.00062 -0.00196 1.92535 A61 1.93719 -0.00025 0.00007 -0.00036 -0.00045 1.93674 A62 1.88337 -0.00001 0.00290 0.00027 0.00304 1.88641 A63 1.82962 0.00034 -0.00181 -0.00046 -0.00175 1.82787 A64 1.97736 -0.00004 -0.00046 -0.00049 -0.00100 1.97636 A65 1.91068 -0.00011 0.00062 0.00003 0.00067 1.91135 A66 1.88773 0.00006 0.00007 0.00052 0.00060 1.88833 A67 1.92826 0.00007 -0.00033 -0.00019 -0.00050 1.92776 A68 1.90571 0.00000 0.00061 0.00002 0.00064 1.90634 A69 1.84924 0.00002 -0.00050 0.00017 -0.00033 1.84891 A70 1.96173 -0.00003 -0.00018 0.00005 -0.00013 1.96160 A71 1.90928 0.00002 0.00008 0.00010 0.00019 1.90946 A72 1.89917 0.00002 0.00021 -0.00007 0.00013 1.89930 A73 1.92934 -0.00001 -0.00008 0.00013 0.00004 1.92938 A74 1.90642 0.00002 -0.00015 -0.00004 -0.00019 1.90623 A75 1.85458 -0.00001 0.00015 -0.00019 -0.00004 1.85454 A76 1.95822 -0.00010 0.00021 0.00019 0.00040 1.95862 A77 1.92230 0.00003 -0.00014 -0.00015 -0.00028 1.92201 A78 1.91842 0.00004 0.00017 0.00013 0.00029 1.91871 A79 1.89085 0.00003 -0.00001 -0.00032 -0.00032 1.89052 A80 1.90767 0.00003 -0.00008 0.00019 0.00010 1.90778 A81 1.86376 -0.00003 -0.00018 -0.00005 -0.00023 1.86353 A82 1.90882 -0.00001 0.00024 -0.00012 0.00012 1.90893 A83 1.96422 0.00005 -0.00018 0.00038 0.00020 1.96443 A84 1.93267 -0.00003 -0.00017 -0.00009 -0.00026 1.93240 A85 1.86698 -0.00002 0.00037 -0.00019 0.00018 1.86716 A86 1.88295 0.00002 -0.00016 0.00003 -0.00014 1.88281 A87 1.90538 -0.00002 -0.00008 -0.00002 -0.00010 1.90528 A88 1.67254 -0.00045 -0.00768 0.00037 -0.00612 1.66642 A89 1.87489 0.00016 -0.00023 0.00013 0.00006 1.87495 A90 1.87229 -0.00023 0.00140 -0.00041 0.00090 1.87319 A91 1.92385 0.00007 -0.00104 0.00053 -0.00052 1.92333 A92 1.94988 -0.00011 0.00055 -0.00045 -0.00009 1.94979 A93 1.94432 0.00003 -0.00012 0.00007 0.00008 1.94440 A94 1.89731 0.00007 -0.00052 0.00012 -0.00040 1.89691 A95 1.89512 -0.00009 0.00064 0.00007 0.00118 1.89630 A96 1.93371 -0.00005 -0.00061 0.00012 -0.00068 1.93303 A97 1.94551 0.00006 0.00010 -0.00059 -0.00051 1.94500 A98 1.90811 0.00019 -0.00107 -0.00073 -0.00190 1.90621 A99 1.87589 -0.00013 0.00116 0.00067 0.00163 1.87751 A100 1.90432 0.00002 -0.00019 0.00045 0.00031 1.90462 A101 1.73780 -0.00035 -0.00394 0.00027 -0.00223 1.73557 A102 1.99086 -0.00004 0.00002 -0.00017 -0.00015 1.99072 A103 1.91837 0.00006 0.00001 0.00037 0.00038 1.91875 A104 1.91545 -0.00002 0.00010 -0.00023 -0.00013 1.91532 A105 1.87652 -0.00001 -0.00011 0.00003 -0.00007 1.87644 A106 1.87691 0.00002 -0.00006 -0.00001 -0.00006 1.87685 A107 1.88220 -0.00001 0.00003 0.00001 0.00004 1.88224 A108 1.97766 0.00009 0.00020 0.00019 0.00039 1.97805 A109 1.92178 -0.00001 -0.00006 0.00007 0.00001 1.92179 A110 1.91081 -0.00003 0.00008 -0.00020 -0.00012 1.91069 A111 1.89172 -0.00004 -0.00018 -0.00007 -0.00025 1.89146 A112 1.88435 -0.00002 -0.00007 0.00009 0.00002 1.88437 A113 1.87437 0.00000 0.00002 -0.00009 -0.00007 1.87430 D1 -0.03647 -0.00001 -0.00114 -0.00068 -0.00182 -0.03829 D2 -2.18580 -0.00001 -0.00137 -0.00025 -0.00162 -2.18742 D3 2.01956 -0.00002 -0.00134 -0.00052 -0.00186 2.01770 D4 -2.11780 0.00001 -0.00142 -0.00024 -0.00165 -2.11945 D5 2.01607 0.00001 -0.00165 0.00020 -0.00145 2.01461 D6 -0.06177 0.00000 -0.00161 -0.00008 -0.00169 -0.06346 D7 2.08280 0.00000 -0.00120 -0.00042 -0.00162 2.08119 D8 -0.06652 0.00000 -0.00143 0.00002 -0.00142 -0.06794 D9 -2.14435 -0.00001 -0.00140 -0.00026 -0.00166 -2.14601 D10 -0.50934 -0.00002 0.00101 -0.00048 0.00053 -0.50881 D11 1.66087 0.00007 0.00157 -0.00091 0.00066 1.66153 D12 -2.56470 0.00003 0.00137 -0.00066 0.00071 -2.56398 D13 1.58101 -0.00003 0.00118 -0.00074 0.00044 1.58145 D14 -2.53196 0.00005 0.00173 -0.00117 0.00056 -2.53140 D15 -0.47435 0.00001 0.00154 -0.00092 0.00062 -0.47373 D16 -2.63601 -0.00003 0.00108 -0.00063 0.00045 -2.63556 D17 -0.46580 0.00005 0.00164 -0.00106 0.00058 -0.46522 D18 1.59182 0.00002 0.00144 -0.00081 0.00063 1.59245 D19 0.59757 0.00003 0.00086 0.00163 0.00249 0.60006 D20 -2.17768 0.00001 0.00119 0.00105 0.00224 -2.17544 D21 2.74279 0.00002 0.00080 0.00135 0.00215 2.74494 D22 -0.03246 0.00000 0.00113 0.00077 0.00190 -0.03055 D23 -1.46721 0.00002 0.00096 0.00140 0.00235 -1.46486 D24 2.04072 0.00000 0.00129 0.00081 0.00210 2.04283 D25 0.83066 0.00002 -0.00049 0.00145 0.00097 0.83163 D26 -1.20670 0.00002 -0.00028 0.00184 0.00156 -1.20514 D27 2.97176 0.00005 -0.00032 0.00220 0.00188 2.97363 D28 -1.32446 0.00012 -0.00073 0.00190 0.00117 -1.32329 D29 2.92137 0.00012 -0.00052 0.00228 0.00176 2.92313 D30 0.81664 0.00014 -0.00056 0.00264 0.00208 0.81872 D31 2.88767 0.00002 -0.00089 0.00156 0.00067 2.88835 D32 0.85031 0.00002 -0.00068 0.00194 0.00126 0.85158 D33 -1.25442 0.00005 -0.00072 0.00230 0.00158 -1.25283 D34 -1.40630 0.00008 0.00017 0.00267 0.00285 -1.40345 D35 2.80170 0.00000 -0.00010 0.00257 0.00247 2.80417 D36 0.79619 0.00000 0.00011 0.00253 0.00264 0.79883 D37 0.64963 0.00006 0.00054 0.00193 0.00247 0.65210 D38 -1.42556 -0.00002 0.00026 0.00183 0.00210 -1.42347 D39 2.85211 -0.00001 0.00047 0.00180 0.00227 2.85438 D40 2.76853 0.00011 0.00053 0.00237 0.00291 2.77143 D41 0.69334 0.00003 0.00026 0.00227 0.00253 0.69587 D42 -1.31218 0.00003 0.00047 0.00224 0.00270 -1.30947 D43 -0.88873 -0.00003 -0.00028 -0.00202 -0.00230 -0.89104 D44 1.11149 -0.00007 -0.00070 -0.00253 -0.00322 1.10826 D45 -3.00123 -0.00008 -0.00068 -0.00231 -0.00299 -3.00423 D46 1.89878 -0.00008 -0.00051 -0.00191 -0.00241 1.89636 D47 -2.38418 -0.00012 -0.00092 -0.00241 -0.00334 -2.38752 D48 -0.21372 -0.00013 -0.00090 -0.00220 -0.00310 -0.21682 D49 3.02500 -0.00009 -0.00041 -0.00141 -0.00181 3.02319 D50 0.04110 -0.00005 0.00039 -0.00236 -0.00197 0.03913 D51 0.31046 -0.00008 -0.00004 -0.00163 -0.00167 0.30879 D52 -2.67344 -0.00004 0.00076 -0.00259 -0.00183 -2.67527 D53 0.96038 -0.00001 0.00033 -0.00119 -0.00086 0.95951 D54 -1.14842 -0.00002 0.00045 -0.00140 -0.00095 -1.14936 D55 3.06754 -0.00003 0.00035 -0.00149 -0.00114 3.06639 D56 -0.87636 0.00003 0.00049 -0.00044 0.00004 -0.87632 D57 -2.98516 0.00002 0.00061 -0.00065 -0.00004 -2.98519 D58 1.23080 0.00000 0.00050 -0.00074 -0.00023 1.23056 D59 -3.13857 0.00001 0.00051 -0.00122 -0.00071 -3.13928 D60 1.03582 0.00001 0.00063 -0.00142 -0.00079 1.03502 D61 -1.03142 -0.00001 0.00052 -0.00151 -0.00099 -1.03241 D62 -0.95198 -0.00002 0.00078 -0.00033 0.00046 -0.95152 D63 -3.07378 -0.00002 0.00092 -0.00041 0.00050 -3.07328 D64 1.15248 0.00001 0.00088 -0.00022 0.00066 1.15314 D65 0.97154 -0.00001 0.00110 -0.00027 0.00083 0.97237 D66 -1.15027 -0.00001 0.00124 -0.00036 0.00088 -1.14939 D67 3.07600 0.00002 0.00120 -0.00017 0.00103 3.07703 D68 -3.08905 0.00000 0.00101 -0.00001 0.00100 -3.08805 D69 1.07233 0.00000 0.00115 -0.00010 0.00105 1.07338 D70 -0.98459 0.00002 0.00111 0.00009 0.00120 -0.98339 D71 -1.72655 -0.00009 -0.00047 -0.00075 -0.00122 -1.72777 D72 1.66248 -0.00009 -0.00114 0.00109 -0.00004 1.66244 D73 0.38678 -0.00002 -0.00013 -0.00086 -0.00099 0.38580 D74 -2.50737 -0.00002 -0.00080 0.00099 0.00019 -2.50718 D75 2.36451 -0.00001 -0.00052 -0.00055 -0.00107 2.36344 D76 -0.52964 0.00000 -0.00119 0.00130 0.00011 -0.52953 D77 -2.42653 -0.00003 0.00128 -0.00237 -0.00109 -2.42762 D78 -0.24342 0.00001 0.00183 -0.00243 -0.00059 -0.24401 D79 1.78548 0.00007 0.00227 -0.00211 0.00016 1.78564 D80 0.95807 -0.00006 0.00059 -0.00059 -0.00001 0.95807 D81 3.14118 -0.00001 0.00114 -0.00066 0.00050 -3.14151 D82 -1.11311 0.00004 0.00158 -0.00033 0.00125 -1.11186 D83 1.85339 -0.00010 -0.00035 0.00090 0.00055 1.85394 D84 -0.31334 -0.00001 0.00001 0.00071 0.00072 -0.31262 D85 -2.35566 -0.00005 -0.00009 0.00085 0.00075 -2.35491 D86 -1.13500 -0.00006 0.00043 -0.00003 0.00040 -1.13460 D87 2.98146 0.00003 0.00078 -0.00022 0.00057 2.98202 D88 0.93914 -0.00001 0.00068 -0.00008 0.00059 0.93974 D89 -0.87242 0.00000 -0.00001 0.00245 0.00243 -0.87000 D90 -3.06120 0.00009 0.00007 0.00178 0.00188 -3.05932 D91 1.18149 0.00007 0.00077 0.00166 0.00243 1.18392 D92 1.29863 -0.00006 -0.00028 0.00249 0.00220 1.30083 D93 -0.89015 0.00003 -0.00019 0.00183 0.00165 -0.88850 D94 -2.93064 0.00001 0.00050 0.00170 0.00220 -2.92844 D95 -2.97459 -0.00007 -0.00006 0.00264 0.00257 -2.97202 D96 1.11982 0.00002 0.00003 0.00197 0.00202 1.12184 D97 -0.92068 0.00000 0.00073 0.00185 0.00257 -0.91811 D98 1.04598 0.00004 0.00019 -0.00296 -0.00277 1.04321 D99 -1.20237 0.00007 -0.00004 -0.00255 -0.00260 -1.20498 D100 2.96280 0.00005 -0.00003 -0.00335 -0.00339 2.95941 D101 -3.08502 -0.00012 -0.00076 -0.00162 -0.00239 -3.08741 D102 0.94981 -0.00009 -0.00099 -0.00121 -0.00223 0.94759 D103 -1.16820 -0.00010 -0.00099 -0.00201 -0.00301 -1.17121 D104 -1.01108 -0.00005 -0.00038 -0.00210 -0.00249 -1.01357 D105 3.02375 -0.00002 -0.00061 -0.00169 -0.00232 3.02142 D106 0.90574 -0.00004 -0.00061 -0.00250 -0.00311 0.90262 D107 1.27833 0.00003 -0.00043 0.00027 -0.00016 1.27817 D108 -2.83577 -0.00021 0.00054 -0.00025 0.00006 -2.83571 D109 -0.80614 0.00006 -0.00238 -0.00041 -0.00258 -0.80872 D110 -0.91685 0.00004 -0.00073 -0.00010 -0.00083 -0.91768 D111 1.25223 -0.00020 0.00023 -0.00062 -0.00061 1.25162 D112 -3.00133 0.00008 -0.00269 -0.00077 -0.00325 -3.00457 D113 -2.97650 0.00002 -0.00124 0.00036 -0.00087 -2.97737 D114 -0.80742 -0.00021 -0.00027 -0.00015 -0.00066 -0.80808 D115 1.22221 0.00006 -0.00319 -0.00031 -0.00329 1.21892 D116 -3.13394 0.00003 0.00149 0.00189 0.00337 -3.13058 D117 -1.02614 0.00003 0.00153 0.00150 0.00303 -1.02311 D118 1.02271 0.00003 0.00133 0.00143 0.00276 1.02547 D119 -0.96040 0.00003 0.00183 0.00124 0.00306 -0.95734 D120 1.14740 0.00002 0.00187 0.00086 0.00273 1.15013 D121 -3.08693 0.00003 0.00167 0.00079 0.00246 -3.08448 D122 1.20672 -0.00004 0.00107 0.00179 0.00285 1.20957 D123 -2.96865 -0.00005 0.00110 0.00140 0.00251 -2.96615 D124 -0.91980 -0.00004 0.00090 0.00133 0.00224 -0.91757 D125 -0.91251 0.00000 0.00184 -0.00103 0.00080 -0.91171 D126 -2.98494 -0.00001 0.00133 -0.00096 0.00036 -2.98458 D127 1.16024 0.00000 0.00168 -0.00113 0.00054 1.16078 D128 -2.92799 0.00002 0.00208 -0.00027 0.00181 -2.92617 D129 1.28276 0.00002 0.00157 -0.00020 0.00138 1.28414 D130 -0.85524 0.00002 0.00192 -0.00037 0.00155 -0.85369 D131 1.22141 -0.00002 0.00197 -0.00114 0.00083 1.22224 D132 -0.85103 -0.00003 0.00146 -0.00107 0.00040 -0.85063 D133 -2.98903 -0.00002 0.00181 -0.00124 0.00058 -2.98846 D134 0.90313 0.00003 0.00180 0.00114 0.00293 0.90607 D135 3.06388 0.00001 0.00149 0.00056 0.00207 3.06595 D136 -1.21198 0.00002 0.00127 0.00106 0.00235 -1.20962 D137 -1.27375 0.00015 0.00012 0.00142 0.00175 -1.27201 D138 0.88700 0.00013 -0.00018 0.00085 0.00088 0.88788 D139 2.89432 0.00014 -0.00041 0.00135 0.00117 2.89549 D140 3.01387 -0.00012 0.00060 0.00201 0.00236 3.01622 D141 -1.10857 -0.00014 0.00029 0.00144 0.00149 -1.10708 D142 0.89876 -0.00014 0.00007 0.00194 0.00178 0.90053 D143 2.64415 0.00030 0.02136 0.00130 0.02277 2.66692 D144 -1.47295 0.00030 0.02219 0.00094 0.02315 -1.44980 D145 0.55602 0.00036 0.02462 0.00082 0.02552 0.58155 D146 -2.27851 -0.00036 -0.02764 -0.00139 -0.02898 -2.30749 D147 1.89112 -0.00043 -0.02779 -0.00182 -0.02951 1.86160 D148 -0.17468 -0.00031 -0.02831 -0.00130 -0.02954 -0.20422 D149 -0.93086 -0.00003 -0.00102 -0.00113 -0.00212 -0.93298 D150 1.21927 -0.00005 -0.00119 -0.00085 -0.00203 1.21724 D151 -3.04472 -0.00004 -0.00085 -0.00106 -0.00190 -3.04661 D152 -3.08196 0.00009 -0.00124 -0.00066 -0.00189 -3.08385 D153 -0.93183 0.00007 -0.00141 -0.00038 -0.00179 -0.93362 D154 1.08737 0.00008 -0.00107 -0.00059 -0.00166 1.08571 D155 1.17410 0.00002 -0.00081 -0.00077 -0.00157 1.17252 D156 -2.95896 0.00000 -0.00098 -0.00049 -0.00148 -2.96044 D157 -0.93976 0.00001 -0.00064 -0.00070 -0.00135 -0.94111 D158 0.96147 -0.00001 -0.00076 -0.00019 -0.00093 0.96054 D159 -1.16440 -0.00001 -0.00071 0.00010 -0.00061 -1.16501 D160 3.09412 0.00000 -0.00045 0.00023 -0.00022 3.09391 D161 -1.17738 0.00000 -0.00067 -0.00045 -0.00111 -1.17848 D162 2.97994 0.00000 -0.00063 -0.00016 -0.00079 2.97915 D163 0.95528 0.00001 -0.00037 -0.00003 -0.00040 0.95488 D164 3.07117 0.00001 -0.00072 -0.00027 -0.00097 3.07019 D165 0.94530 0.00001 -0.00068 0.00002 -0.00065 0.94464 D166 -1.07936 0.00002 -0.00042 0.00015 -0.00026 -1.07963 D167 -0.85993 -0.00038 -0.01202 0.00001 -0.01238 -0.87230 D168 -2.95869 -0.00022 -0.01331 0.00070 -0.01279 -2.97148 D169 1.26150 -0.00021 -0.01292 0.00050 -0.01255 1.24895 D170 0.81205 0.00035 -0.00603 -0.00124 -0.00712 0.80493 D171 -1.28367 0.00020 -0.00474 -0.00046 -0.00511 -1.28878 D172 2.87526 0.00017 -0.00414 -0.00072 -0.00468 2.87057 D173 2.86086 0.00011 -0.00416 -0.00190 -0.00605 2.85482 D174 0.76515 -0.00004 -0.00287 -0.00113 -0.00404 0.76111 D175 -1.35911 -0.00007 -0.00227 -0.00138 -0.00361 -1.36272 D176 -1.29652 0.00014 -0.00453 -0.00203 -0.00657 -1.30309 D177 2.89095 -0.00001 -0.00324 -0.00125 -0.00456 2.88639 D178 0.76669 -0.00003 -0.00264 -0.00151 -0.00413 0.76256 D179 -0.37678 0.00008 0.02170 0.00155 0.02342 -0.35336 D180 1.73479 0.00008 0.02069 0.00130 0.02216 1.75696 D181 -2.48358 0.00013 0.02053 0.00183 0.02242 -2.46117 Item Value Threshold Converged? Maximum Force 0.000485 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.083568 0.001800 NO RMS Displacement 0.013656 0.001200 NO Predicted change in Energy=-5.387946D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.289514 0.336453 1.794196 2 6 0 2.523374 -1.015874 1.677537 3 6 0 3.648955 0.720716 0.331464 4 6 0 2.470523 -1.240850 0.179323 5 6 0 3.777495 -0.676501 -0.379812 6 6 0 2.611169 1.694565 -0.325715 7 6 0 1.272733 1.195853 -0.919198 8 8 0 1.203050 1.030320 -2.132319 9 6 0 1.369301 -1.444257 -0.556824 10 1 0 1.473069 -1.479576 -1.637189 11 6 0 -0.043097 -1.444823 -0.057327 12 6 0 -0.851635 -0.155811 -0.469909 13 6 0 -0.082437 1.189007 -0.144313 14 6 0 -2.265272 -0.215267 0.207479 15 6 0 -2.156460 0.066790 1.722862 16 6 0 -1.390649 1.356646 2.045056 17 6 0 -0.003852 1.396430 1.380238 18 6 0 -0.753120 2.446435 -0.778651 19 1 0 -0.987640 -0.191383 -1.554338 20 16 0 -3.476027 0.954333 -0.605393 21 6 0 -4.966495 -0.009694 -0.173586 22 6 0 -4.712788 -1.451517 -0.588776 23 16 0 -3.033948 -1.941200 -0.018350 24 6 0 5.027464 -1.428444 0.140111 25 6 0 3.903385 -0.607802 -1.906806 26 1 0 4.198003 0.224041 2.391562 27 1 0 2.690699 1.111072 2.278529 28 1 0 1.542959 -0.999622 2.153380 29 1 0 3.079978 -1.825147 2.163150 30 1 0 4.607053 1.252887 0.300202 31 1 0 3.098731 2.173307 -1.179359 32 1 0 2.397012 2.482633 0.404887 33 1 0 -0.065977 -1.570844 1.026262 34 1 0 -0.578239 -2.299181 -0.481320 35 1 0 -3.157906 0.097134 2.161649 36 1 0 -1.647406 -0.782262 2.193298 37 1 0 -1.988499 2.220706 1.738542 38 1 0 -1.272209 1.435429 3.131466 39 1 0 0.614334 0.623037 1.831948 40 1 0 0.476969 2.355368 1.602418 41 1 0 -0.067847 3.298993 -0.707384 42 1 0 -1.670541 2.732531 -0.267971 43 1 0 -0.968782 2.277491 -1.834571 44 1 0 -5.806697 0.427068 -0.720727 45 1 0 -5.168477 0.067284 0.898154 46 1 0 -4.768647 -1.557205 -1.674446 47 1 0 -5.431208 -2.133514 -0.124846 48 1 0 5.056488 -1.546642 1.224795 49 1 0 5.935746 -0.893559 -0.157562 50 1 0 5.067397 -2.429302 -0.301971 51 1 0 3.098997 -0.049609 -2.380757 52 1 0 3.918032 -1.618740 -2.329524 53 1 0 4.851162 -0.127417 -2.173933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4994507 0.1479016 0.1412316 Standard basis: 6-31G(d,p) (6D, 7F) There are 503 symmetry adapted cartesian basis functions of A symmetry. There are 503 symmetry adapted basis functions of A symmetry. 503 basis functions, 902 primitive gaussians, 503 cartesian basis functions 95 alpha electrons 95 beta electrons nuclear repulsion energy 2528.8710203025 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2528.7896268995 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= 0.999997 -0.002621 0.000353 -0.000021 Ang= -0.30 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= 26587587. Iteration 1 A*A^-1 deviation from unit magnitude is 5.33D-15 for 2952. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 2974 90. Iteration 1 A^-1*A deviation from unit magnitude is 5.33D-15 for 2952. Iteration 1 A^-1*A deviation from orthogonality is 3.50D-15 for 2974 90. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88276202 A.U. after 9 cycles NFock= 9 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 6 0.000001071 0.000049661 0.000002056 2 6 0.000081905 -0.000054588 -0.000064353 3 6 0.000012714 0.000010482 -0.000048531 4 6 -0.000141820 0.000003359 0.000016076 5 6 0.000053256 -0.000063167 0.000036127 6 6 -0.000014789 0.000020700 -0.000002442 7 6 0.000115550 0.000054730 0.000026560 8 8 -0.000017997 0.000048531 0.000129432 9 6 -0.000089152 0.000011898 0.000006296 10 1 -0.000024556 0.000015724 -0.000022687 11 6 0.000089347 -0.000101826 -0.000065739 12 6 0.000036643 -0.000008774 0.000057342 13 6 -0.000002282 0.000010265 -0.000055248 14 6 0.000113169 -0.000190673 -0.000173346 15 6 0.000025523 -0.000030728 0.000053119 16 6 -0.000004782 0.000018052 -0.000014338 17 6 -0.000031074 -0.000035506 -0.000018509 18 6 0.000006940 -0.000015287 -0.000023490 19 1 0.000007783 -0.000010618 -0.000014273 20 16 -0.000010894 0.000011000 0.000299299 21 6 -0.000142086 0.000298405 -0.000145094 22 6 0.000168624 -0.000091804 0.000041575 23 16 -0.000295451 0.000143124 0.000201175 24 6 -0.000032067 0.000011144 0.000002366 25 6 0.000030884 -0.000005652 -0.000021242 26 1 0.000005377 0.000001058 -0.000017092 27 1 -0.000021100 0.000005002 0.000004002 28 1 0.000028223 -0.000005168 -0.000013596 29 1 0.000015860 -0.000005879 0.000002406 30 1 0.000015547 0.000002001 -0.000009064 31 1 0.000008681 0.000001903 -0.000010086 32 1 -0.000007313 0.000014572 -0.000021863 33 1 0.000001602 0.000003374 0.000008638 34 1 -0.000019179 -0.000062686 -0.000005813 35 1 0.000031877 -0.000098642 0.000010822 36 1 -0.000012049 -0.000000099 0.000006878 37 1 -0.000005839 -0.000017415 0.000016042 38 1 -0.000003448 0.000010810 -0.000010526 39 1 -0.000051753 0.000001910 -0.000012459 40 1 -0.000010185 -0.000002752 -0.000006858 41 1 0.000004390 0.000003754 -0.000020550 42 1 0.000004993 -0.000004288 -0.000058101 43 1 0.000004277 -0.000004216 -0.000016954 44 1 0.000036276 0.000033076 0.000000949 45 1 -0.000052678 0.000047866 -0.000102609 46 1 0.000011791 0.000023739 -0.000003251 47 1 -0.000028568 0.000021094 0.000009092 48 1 -0.000016840 0.000018682 0.000047131 49 1 0.000012965 -0.000011275 -0.000002504 50 1 0.000000457 0.000004140 0.000014067 51 1 0.000066879 -0.000062708 -0.000019780 52 1 0.000022887 -0.000011385 0.000008424 53 1 0.000020409 -0.000004916 0.000000525 ------------------------------------------------------------------- Cartesian Forces: Max 0.000299299 RMS 0.000065511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286803 RMS 0.000060886 Search for a local minimum. Step number 15 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -6.39D-05 DEPred=-5.39D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-02 DXNew= 3.5676D-01 2.5396D-01 Trust test= 1.19D+00 RLast= 8.47D-02 DXMaxT set to 2.54D-01 ITU= 1 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00229 0.00233 0.00278 0.00290 0.00414 Eigenvalues --- 0.00553 0.00613 0.00671 0.00821 0.01031 Eigenvalues --- 0.01243 0.01543 0.01758 0.02008 0.02046 Eigenvalues --- 0.02298 0.02497 0.02886 0.03013 0.03499 Eigenvalues --- 0.03707 0.03914 0.04082 0.04094 0.04212 Eigenvalues --- 0.04222 0.04350 0.04420 0.04721 0.04788 Eigenvalues --- 0.04857 0.04898 0.05014 0.05080 0.05150 Eigenvalues --- 0.05224 0.05242 0.05354 0.05474 0.05544 Eigenvalues --- 0.05585 0.05630 0.05648 0.05794 0.05816 Eigenvalues --- 0.05913 0.06028 0.06206 0.06522 0.06550 Eigenvalues --- 0.06711 0.07096 0.07212 0.07339 0.07685 Eigenvalues --- 0.07972 0.08091 0.08201 0.08312 0.08314 Eigenvalues --- 0.08450 0.08886 0.09293 0.09585 0.09684 Eigenvalues --- 0.09984 0.10083 0.10541 0.10711 0.10950 Eigenvalues --- 0.11038 0.11161 0.11595 0.12030 0.12353 Eigenvalues --- 0.12536 0.14615 0.15281 0.15637 0.15764 Eigenvalues --- 0.15933 0.15978 0.16000 0.16004 0.16010 Eigenvalues --- 0.16030 0.16055 0.16245 0.16714 0.17674 Eigenvalues --- 0.18295 0.19759 0.20254 0.20527 0.20894 Eigenvalues --- 0.21098 0.21524 0.23300 0.23995 0.24504 Eigenvalues --- 0.24819 0.24961 0.25428 0.25565 0.26277 Eigenvalues --- 0.26587 0.26790 0.26991 0.27436 0.27548 Eigenvalues --- 0.27676 0.28412 0.28743 0.28853 0.29222 Eigenvalues --- 0.29759 0.29939 0.30349 0.30608 0.32055 Eigenvalues --- 0.33450 0.33592 0.33654 0.33807 0.33836 Eigenvalues --- 0.33848 0.33940 0.33991 0.34007 0.34036 Eigenvalues --- 0.34051 0.34057 0.34069 0.34079 0.34112 Eigenvalues --- 0.34127 0.34150 0.34192 0.34268 0.34287 Eigenvalues --- 0.34310 0.34343 0.34367 0.34480 0.34554 Eigenvalues --- 0.34670 0.34920 0.35122 0.35344 0.35999 Eigenvalues --- 0.42803 0.54338 0.86053 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.16168890D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.41486 0.57096 -0.06934 0.16196 -0.07844 Iteration 1 RMS(Cart)= 0.00392464 RMS(Int)= 0.00006351 Iteration 2 RMS(Cart)= 0.00002252 RMS(Int)= 0.00006211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006211 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94541 0.00005 -0.00007 0.00006 -0.00001 2.94540 R2 2.93756 0.00002 0.00006 -0.00019 -0.00014 2.93742 R3 2.06563 0.00000 -0.00006 0.00006 0.00000 2.06563 R4 2.06421 -0.00002 0.00003 -0.00007 -0.00003 2.06418 R5 2.86470 0.00008 0.00005 0.00018 0.00023 2.86493 R6 2.05963 0.00002 0.00002 0.00001 0.00003 2.05967 R7 2.07057 -0.00002 0.00005 -0.00008 -0.00003 2.07054 R8 2.97273 0.00007 0.00010 0.00000 0.00009 2.97283 R9 2.96227 -0.00003 -0.00011 0.00011 0.00000 2.96227 R10 2.07193 0.00000 -0.00003 0.00003 -0.00001 2.07193 R11 2.89029 0.00000 0.00005 0.00003 0.00008 2.89037 R12 2.53250 -0.00003 -0.00008 0.00005 -0.00003 2.53247 R13 2.92643 0.00005 0.00003 0.00002 0.00004 2.92647 R14 2.89830 -0.00002 0.00001 -0.00004 -0.00003 2.89827 R15 2.92288 -0.00007 0.00001 -0.00002 -0.00001 2.92287 R16 2.06631 0.00000 -0.00001 0.00000 -0.00001 2.06630 R17 2.07069 0.00000 0.00001 -0.00001 0.00000 2.07069 R18 2.31745 0.00010 0.00001 0.00000 0.00001 2.31747 R19 2.95002 0.00006 0.00028 -0.00012 0.00017 2.95019 R20 2.05208 -0.00003 -0.00010 0.00006 -0.00004 2.05204 R21 2.83104 -0.00004 -0.00019 0.00012 -0.00007 2.83097 R22 2.97925 -0.00009 0.00009 -0.00015 -0.00007 2.97918 R23 2.06194 0.00000 0.00000 -0.00008 -0.00007 2.06187 R24 2.06670 0.00006 0.00009 0.00007 0.00016 2.06687 R25 2.99163 -0.00002 0.00008 -0.00012 -0.00005 2.99158 R26 2.96438 -0.00029 -0.00082 0.00027 -0.00057 2.96381 R27 2.06642 -0.00001 0.00002 -0.00002 0.00000 2.06642 R28 2.91132 0.00000 -0.00001 -0.00016 -0.00015 2.91116 R29 2.94781 -0.00001 -0.00012 0.00008 -0.00003 2.94777 R30 2.92009 -0.00012 0.00014 -0.00009 0.00003 2.92012 R31 3.53265 -0.00017 -0.00126 -0.00001 -0.00118 3.53148 R32 3.59580 -0.00001 0.00063 -0.00034 0.00039 3.59619 R33 2.89936 0.00000 -0.00002 0.00007 0.00005 2.89942 R34 2.06694 0.00007 0.00006 -0.00004 0.00002 2.06696 R35 2.07124 0.00000 -0.00011 0.00000 -0.00011 2.07114 R36 2.90721 0.00000 -0.00003 -0.00006 -0.00007 2.90715 R37 2.06834 0.00001 -0.00004 0.00005 0.00002 2.06836 R38 2.07054 0.00001 0.00001 0.00000 0.00001 2.07055 R39 2.05653 0.00004 0.00006 -0.00006 0.00001 2.05654 R40 2.07019 0.00000 -0.00001 0.00001 0.00000 2.07019 R41 2.07141 0.00000 -0.00003 0.00002 -0.00001 2.07140 R42 2.05651 0.00004 0.00000 0.00001 0.00001 2.05652 R43 2.06146 0.00000 0.00004 -0.00001 0.00003 2.06150 R44 3.45220 -0.00010 0.00014 -0.00029 -0.00019 3.45202 R45 2.87562 -0.00004 0.00057 -0.00020 0.00024 2.87586 R46 2.06669 0.00000 -0.00011 0.00007 -0.00004 2.06666 R47 2.06608 0.00010 0.00006 -0.00001 0.00005 2.06612 R48 3.47611 -0.00003 0.00056 0.00035 0.00086 3.47697 R49 2.06402 -0.00002 0.00005 -0.00011 -0.00007 2.06395 R50 2.06705 0.00000 0.00000 -0.00004 -0.00004 2.06701 R51 2.06262 -0.00003 0.00003 -0.00006 -0.00003 2.06259 R52 2.06982 -0.00001 -0.00003 0.00001 -0.00001 2.06981 R53 2.06901 0.00000 0.00000 -0.00001 0.00000 2.06901 R54 2.05559 0.00008 0.00010 -0.00004 0.00006 2.05565 R55 2.07087 0.00000 0.00000 0.00000 0.00000 2.07087 R56 2.07044 -0.00001 -0.00003 0.00002 -0.00001 2.07044 A1 1.83144 0.00003 0.00003 -0.00002 0.00001 1.83145 A2 1.93929 -0.00001 0.00000 0.00009 0.00009 1.93938 A3 1.95951 0.00000 -0.00002 -0.00006 -0.00008 1.95943 A4 1.92568 0.00002 0.00017 0.00000 0.00017 1.92585 A5 1.94839 -0.00003 -0.00011 -0.00004 -0.00015 1.94823 A6 1.86109 0.00000 -0.00006 0.00003 -0.00004 1.86105 A7 1.79248 0.00000 0.00026 0.00010 0.00036 1.79284 A8 1.97855 0.00000 -0.00014 0.00011 -0.00003 1.97852 A9 1.93687 -0.00003 -0.00018 -0.00007 -0.00026 1.93662 A10 1.98487 0.00002 0.00010 -0.00001 0.00009 1.98496 A11 1.92423 0.00000 -0.00012 -0.00002 -0.00014 1.92408 A12 1.84884 0.00001 0.00007 -0.00010 -0.00004 1.84880 A13 1.79753 -0.00001 0.00027 -0.00004 0.00023 1.79775 A14 1.97684 0.00003 0.00000 0.00000 0.00000 1.97683 A15 1.92716 0.00001 -0.00015 0.00009 -0.00006 1.92710 A16 2.00020 -0.00002 0.00007 -0.00007 0.00000 2.00020 A17 1.92496 0.00004 -0.00021 0.00018 -0.00002 1.92494 A18 1.83903 -0.00005 0.00000 -0.00014 -0.00014 1.83889 A19 1.85120 0.00001 0.00035 0.00017 0.00052 1.85172 A20 2.20689 0.00008 0.00042 -0.00036 0.00006 2.20695 A21 2.16201 -0.00011 -0.00076 0.00009 -0.00067 2.16135 A22 1.66354 0.00005 0.00032 0.00009 0.00041 1.66395 A23 1.92349 -0.00003 0.00005 -0.00002 0.00003 1.92352 A24 2.00104 -0.00002 -0.00014 -0.00013 -0.00028 2.00076 A25 1.96908 -0.00001 -0.00006 0.00029 0.00023 1.96931 A26 2.03828 -0.00006 -0.00054 0.00012 -0.00042 2.03786 A27 1.86478 0.00006 0.00036 -0.00029 0.00006 1.86484 A28 2.13345 -0.00002 0.00013 -0.00014 -0.00001 2.13344 A29 1.87979 0.00003 0.00005 -0.00003 0.00002 1.87981 A30 1.87199 -0.00003 0.00007 -0.00013 -0.00005 1.87194 A31 1.80027 -0.00005 -0.00020 0.00013 -0.00007 1.80021 A32 1.89505 0.00007 0.00000 0.00008 0.00007 1.89513 A33 1.86794 0.00000 -0.00009 0.00013 0.00004 1.86798 A34 2.06265 -0.00012 0.00014 -0.00020 -0.00006 2.06259 A35 2.16778 0.00002 -0.00007 0.00016 0.00009 2.16787 A36 2.02763 0.00011 0.00026 -0.00007 0.00019 2.02781 A37 2.06339 -0.00003 -0.00008 -0.00004 -0.00012 2.06327 A38 2.20385 0.00003 0.00004 0.00001 0.00005 2.20390 A39 2.00622 0.00000 -0.00006 0.00003 -0.00003 2.00618 A40 1.97789 -0.00003 -0.00016 0.00001 -0.00015 1.97774 A41 1.92935 0.00001 0.00011 -0.00019 -0.00008 1.92927 A42 1.90959 0.00003 -0.00003 0.00008 0.00006 1.90965 A43 1.92151 -0.00003 -0.00007 0.00005 -0.00002 1.92149 A44 1.86117 0.00003 0.00005 0.00010 0.00015 1.86133 A45 1.85930 -0.00001 0.00011 -0.00004 0.00007 1.85937 A46 1.97310 0.00008 0.00035 0.00007 0.00043 1.97353 A47 1.89459 -0.00019 -0.00104 0.00015 -0.00089 1.89371 A48 1.87205 0.00006 0.00017 0.00001 0.00018 1.87223 A49 1.96194 0.00002 0.00010 -0.00006 0.00002 1.96195 A50 1.86714 -0.00002 0.00027 -0.00008 0.00019 1.86734 A51 1.89117 0.00004 0.00018 -0.00010 0.00009 1.89126 A52 1.90014 0.00000 0.00042 -0.00012 0.00030 1.90044 A53 2.03346 0.00000 0.00008 0.00012 0.00020 2.03366 A54 1.73945 0.00004 0.00008 0.00013 0.00021 1.73966 A55 1.92057 -0.00001 -0.00024 -0.00002 -0.00026 1.92031 A56 1.97384 -0.00001 -0.00041 0.00017 -0.00023 1.97361 A57 1.89211 -0.00002 0.00006 -0.00025 -0.00020 1.89191 A58 1.93168 0.00009 -0.00007 0.00012 0.00010 1.93178 A59 1.95215 -0.00001 0.00073 0.00000 0.00067 1.95282 A60 1.92535 -0.00019 -0.00155 0.00004 -0.00160 1.92375 A61 1.93674 -0.00014 0.00044 -0.00028 0.00008 1.93682 A62 1.88641 0.00004 0.00100 0.00033 0.00126 1.88767 A63 1.82787 0.00021 -0.00057 -0.00022 -0.00054 1.82733 A64 1.97636 -0.00001 0.00016 -0.00016 -0.00002 1.97634 A65 1.91135 -0.00005 0.00028 0.00007 0.00036 1.91171 A66 1.88833 0.00002 -0.00032 0.00018 -0.00014 1.88819 A67 1.92776 0.00005 0.00002 -0.00015 -0.00012 1.92765 A68 1.90634 -0.00002 0.00015 -0.00004 0.00011 1.90646 A69 1.84891 0.00001 -0.00034 0.00013 -0.00021 1.84870 A70 1.96160 -0.00006 -0.00004 -0.00010 -0.00014 1.96146 A71 1.90946 0.00003 -0.00003 0.00001 -0.00002 1.90944 A72 1.89930 0.00001 0.00008 0.00003 0.00011 1.89940 A73 1.92938 0.00001 -0.00011 0.00002 -0.00010 1.92928 A74 1.90623 0.00002 -0.00004 0.00007 0.00004 1.90627 A75 1.85454 0.00000 0.00015 -0.00002 0.00014 1.85468 A76 1.95862 -0.00001 -0.00008 -0.00030 -0.00038 1.95824 A77 1.92201 0.00002 0.00004 0.00007 0.00012 1.92213 A78 1.91871 -0.00002 -0.00004 0.00002 -0.00003 1.91868 A79 1.89052 0.00000 0.00017 0.00003 0.00020 1.89072 A80 1.90778 0.00001 -0.00009 0.00010 0.00000 1.90777 A81 1.86353 0.00000 0.00002 0.00011 0.00012 1.86366 A82 1.90893 0.00001 0.00014 -0.00007 0.00007 1.90900 A83 1.96443 -0.00004 -0.00031 0.00008 -0.00022 1.96420 A84 1.93240 0.00000 0.00000 -0.00003 -0.00003 1.93237 A85 1.86716 0.00001 0.00025 -0.00012 0.00014 1.86730 A86 1.88281 0.00001 -0.00013 0.00012 -0.00001 1.88281 A87 1.90528 0.00002 0.00006 0.00001 0.00007 1.90535 A88 1.66642 -0.00027 -0.00331 0.00006 -0.00264 1.66377 A89 1.87495 0.00009 -0.00004 0.00010 0.00013 1.87507 A90 1.87319 -0.00012 0.00068 -0.00029 0.00034 1.87353 A91 1.92333 0.00004 -0.00058 0.00035 -0.00023 1.92310 A92 1.94979 -0.00005 0.00031 -0.00021 0.00000 1.94979 A93 1.94440 0.00002 -0.00001 -0.00005 0.00000 1.94440 A94 1.89691 0.00002 -0.00034 0.00010 -0.00023 1.89669 A95 1.89630 -0.00003 0.00023 0.00000 0.00047 1.89677 A96 1.93303 -0.00002 -0.00006 -0.00008 -0.00023 1.93279 A97 1.94500 0.00005 0.00002 -0.00009 -0.00008 1.94492 A98 1.90621 0.00008 -0.00019 -0.00060 -0.00084 1.90537 A99 1.87751 -0.00008 0.00030 0.00038 0.00058 1.87810 A100 1.90462 0.00000 -0.00030 0.00039 0.00011 1.90473 A101 1.73557 -0.00020 -0.00192 0.00011 -0.00109 1.73448 A102 1.99072 0.00005 0.00006 0.00008 0.00013 1.99085 A103 1.91875 -0.00003 -0.00015 0.00004 -0.00012 1.91863 A104 1.91532 0.00000 0.00011 -0.00009 0.00001 1.91533 A105 1.87644 -0.00002 -0.00002 -0.00003 -0.00004 1.87640 A106 1.87685 -0.00002 -0.00002 0.00003 0.00002 1.87686 A107 1.88224 0.00000 0.00002 -0.00003 -0.00001 1.88223 A108 1.97805 -0.00006 -0.00013 0.00001 -0.00012 1.97793 A109 1.92179 0.00001 -0.00003 0.00005 0.00003 1.92181 A110 1.91069 0.00002 0.00014 -0.00011 0.00003 1.91072 A111 1.89146 0.00001 -0.00001 -0.00001 -0.00002 1.89144 A112 1.88437 0.00002 -0.00003 0.00007 0.00004 1.88441 A113 1.87430 0.00000 0.00006 -0.00002 0.00004 1.87435 D1 -0.03829 0.00004 0.00046 0.00123 0.00169 -0.03660 D2 -2.18742 0.00001 0.00025 0.00111 0.00136 -2.18606 D3 2.01770 0.00002 0.00039 0.00122 0.00161 2.01931 D4 -2.11945 0.00001 0.00024 0.00119 0.00143 -2.11802 D5 2.01461 -0.00001 0.00003 0.00107 0.00109 2.01571 D6 -0.06346 0.00000 0.00016 0.00118 0.00135 -0.06211 D7 2.08119 0.00003 0.00034 0.00113 0.00147 2.08265 D8 -0.06794 0.00000 0.00012 0.00101 0.00113 -0.06680 D9 -2.14601 0.00001 0.00026 0.00112 0.00138 -2.14462 D10 -0.50881 0.00002 0.00021 -0.00091 -0.00070 -0.50951 D11 1.66153 0.00001 0.00048 -0.00103 -0.00055 1.66098 D12 -2.56398 -0.00002 0.00037 -0.00114 -0.00077 -2.56475 D13 1.58145 0.00003 0.00032 -0.00081 -0.00050 1.58095 D14 -2.53140 0.00002 0.00059 -0.00093 -0.00035 -2.53175 D15 -0.47373 -0.00001 0.00048 -0.00105 -0.00057 -0.47429 D16 -2.63556 0.00002 0.00028 -0.00081 -0.00053 -2.63609 D17 -0.46522 0.00001 0.00055 -0.00093 -0.00038 -0.46560 D18 1.59245 -0.00003 0.00044 -0.00104 -0.00060 1.59185 D19 0.60006 -0.00008 -0.00101 -0.00115 -0.00216 0.59789 D20 -2.17544 -0.00001 -0.00088 -0.00091 -0.00178 -2.17722 D21 2.74494 -0.00006 -0.00095 -0.00096 -0.00191 2.74304 D22 -0.03055 0.00000 -0.00082 -0.00071 -0.00153 -0.03208 D23 -1.46486 -0.00004 -0.00088 -0.00111 -0.00200 -1.46685 D24 2.04283 0.00002 -0.00075 -0.00086 -0.00162 2.04121 D25 0.83163 -0.00005 -0.00080 0.00025 -0.00054 0.83108 D26 -1.20514 -0.00005 -0.00089 -0.00010 -0.00100 -1.20614 D27 2.97363 -0.00009 -0.00129 0.00039 -0.00090 2.97273 D28 -1.32329 -0.00007 -0.00102 0.00033 -0.00070 -1.32398 D29 2.92313 -0.00008 -0.00112 -0.00003 -0.00115 2.92198 D30 0.81872 -0.00012 -0.00152 0.00046 -0.00106 0.81766 D31 2.88835 -0.00003 -0.00092 0.00042 -0.00050 2.88785 D32 0.85158 -0.00003 -0.00102 0.00007 -0.00095 0.85063 D33 -1.25283 -0.00007 -0.00141 0.00056 -0.00086 -1.25369 D34 -1.40345 -0.00008 -0.00165 0.00018 -0.00147 -1.40492 D35 2.80417 -0.00003 -0.00152 0.00013 -0.00139 2.80278 D36 0.79883 -0.00003 -0.00148 0.00006 -0.00142 0.79741 D37 0.65210 -0.00008 -0.00125 0.00007 -0.00117 0.65093 D38 -1.42347 -0.00003 -0.00112 0.00002 -0.00110 -1.42456 D39 2.85438 -0.00003 -0.00107 -0.00006 -0.00113 2.85325 D40 2.77143 -0.00007 -0.00147 0.00016 -0.00130 2.77013 D41 0.69587 -0.00002 -0.00134 0.00011 -0.00122 0.69464 D42 -1.30947 -0.00002 -0.00129 0.00003 -0.00126 -1.31073 D43 -0.89104 0.00008 0.00117 0.00060 0.00178 -0.88926 D44 1.10826 0.00007 0.00137 0.00071 0.00209 1.11035 D45 -3.00423 0.00010 0.00136 0.00066 0.00202 -3.00220 D46 1.89636 0.00006 0.00135 0.00024 0.00160 1.89796 D47 -2.38752 0.00005 0.00155 0.00035 0.00190 -2.38562 D48 -0.21682 0.00008 0.00154 0.00030 0.00184 -0.21499 D49 3.02319 -0.00002 0.00067 -0.00054 0.00013 3.02332 D50 0.03913 0.00000 0.00150 -0.00051 0.00100 0.04013 D51 0.30879 0.00002 0.00055 -0.00024 0.00031 0.30910 D52 -2.67527 0.00004 0.00138 -0.00021 0.00118 -2.67409 D53 0.95951 0.00001 0.00098 -0.00125 -0.00027 0.95925 D54 -1.14936 0.00001 0.00107 -0.00130 -0.00022 -1.14958 D55 3.06639 0.00002 0.00108 -0.00122 -0.00015 3.06625 D56 -0.87632 -0.00003 0.00060 -0.00149 -0.00089 -0.87720 D57 -2.98519 -0.00003 0.00070 -0.00153 -0.00084 -2.98603 D58 1.23056 -0.00002 0.00070 -0.00146 -0.00076 1.22980 D59 -3.13928 0.00000 0.00107 -0.00162 -0.00055 -3.13984 D60 1.03502 0.00001 0.00116 -0.00167 -0.00050 1.03452 D61 -1.03241 0.00002 0.00116 -0.00159 -0.00043 -1.03284 D62 -0.95152 -0.00002 -0.00001 -0.00005 -0.00006 -0.95158 D63 -3.07328 0.00001 0.00011 -0.00008 0.00003 -3.07325 D64 1.15314 -0.00002 -0.00004 -0.00003 -0.00006 1.15308 D65 0.97237 -0.00001 -0.00006 0.00005 -0.00001 0.97236 D66 -1.14939 0.00002 0.00006 0.00002 0.00008 -1.14931 D67 3.07703 0.00000 -0.00008 0.00007 -0.00001 3.07702 D68 -3.08805 -0.00001 -0.00024 0.00028 0.00004 -3.08801 D69 1.07338 0.00001 -0.00012 0.00024 0.00013 1.07350 D70 -0.98339 -0.00001 -0.00027 0.00030 0.00004 -0.98335 D71 -1.72777 0.00001 0.00092 -0.00044 0.00048 -1.72729 D72 1.66244 -0.00005 -0.00072 0.00011 -0.00060 1.66184 D73 0.38580 -0.00001 0.00090 -0.00045 0.00045 0.38625 D74 -2.50718 -0.00006 -0.00073 0.00009 -0.00064 -2.50781 D75 2.36344 0.00000 0.00071 -0.00021 0.00049 2.36394 D76 -0.52953 -0.00006 -0.00092 0.00033 -0.00059 -0.53012 D77 -2.42762 0.00003 0.00134 -0.00057 0.00077 -2.42685 D78 -0.24401 0.00002 0.00143 -0.00061 0.00083 -0.24318 D79 1.78564 0.00002 0.00159 -0.00078 0.00082 1.78646 D80 0.95807 0.00001 -0.00025 -0.00001 -0.00026 0.95780 D81 -3.14151 -0.00001 -0.00016 -0.00005 -0.00020 3.14147 D82 -1.11186 -0.00001 0.00001 -0.00022 -0.00022 -1.11208 D83 1.85394 -0.00008 -0.00082 -0.00053 -0.00135 1.85259 D84 -0.31262 -0.00002 -0.00069 -0.00046 -0.00115 -0.31377 D85 -2.35491 -0.00004 -0.00087 -0.00035 -0.00122 -2.35613 D86 -1.13460 -0.00005 0.00000 -0.00050 -0.00050 -1.13510 D87 2.98202 0.00000 0.00012 -0.00042 -0.00030 2.98173 D88 0.93974 -0.00001 -0.00006 -0.00031 -0.00037 0.93937 D89 -0.87000 -0.00002 -0.00138 0.00023 -0.00116 -0.87116 D90 -3.05932 0.00004 -0.00097 0.00015 -0.00082 -3.06014 D91 1.18392 0.00005 -0.00074 0.00018 -0.00056 1.18336 D92 1.30083 -0.00005 -0.00141 0.00002 -0.00139 1.29943 D93 -0.88850 0.00000 -0.00100 -0.00006 -0.00105 -0.88955 D94 -2.92844 0.00001 -0.00077 -0.00003 -0.00080 -2.92924 D95 -2.97202 -0.00006 -0.00128 0.00005 -0.00124 -2.97326 D96 1.12184 0.00000 -0.00088 -0.00003 -0.00089 1.12094 D97 -0.91811 0.00001 -0.00064 0.00000 -0.00064 -0.91875 D98 1.04321 0.00010 0.00184 -0.00010 0.00174 1.04495 D99 -1.20498 0.00010 0.00160 -0.00014 0.00145 -1.20353 D100 2.95941 0.00014 0.00197 0.00008 0.00205 2.96146 D101 -3.08741 -0.00007 0.00081 0.00011 0.00090 -3.08651 D102 0.94759 -0.00006 0.00057 0.00006 0.00061 0.94820 D103 -1.17121 -0.00002 0.00094 0.00028 0.00121 -1.17001 D104 -1.01357 -0.00002 0.00126 -0.00010 0.00115 -1.01242 D105 3.02142 -0.00001 0.00102 -0.00015 0.00086 3.02228 D106 0.90262 0.00003 0.00139 0.00007 0.00146 0.90408 D107 1.27817 0.00003 -0.00045 0.00050 0.00005 1.27823 D108 -2.83571 -0.00009 0.00060 0.00023 0.00072 -2.83500 D109 -0.80872 0.00005 -0.00064 -0.00001 -0.00055 -0.80927 D110 -0.91768 0.00004 -0.00020 0.00035 0.00015 -0.91753 D111 1.25162 -0.00008 0.00085 0.00008 0.00081 1.25243 D112 -3.00457 0.00006 -0.00039 -0.00017 -0.00045 -3.00503 D113 -2.97737 0.00002 -0.00071 0.00055 -0.00016 -2.97753 D114 -0.80808 -0.00010 0.00034 0.00028 0.00050 -0.80757 D115 1.21892 0.00004 -0.00090 0.00003 -0.00076 1.21816 D116 -3.13058 0.00001 -0.00075 -0.00059 -0.00135 -3.13193 D117 -1.02311 0.00002 -0.00056 -0.00071 -0.00127 -1.02438 D118 1.02547 0.00002 -0.00054 -0.00052 -0.00107 1.02440 D119 -0.95734 0.00000 -0.00032 -0.00068 -0.00101 -0.95835 D120 1.15013 0.00001 -0.00013 -0.00079 -0.00093 1.14920 D121 -3.08448 0.00001 -0.00011 -0.00061 -0.00072 -3.08520 D122 1.20957 -0.00002 -0.00094 -0.00065 -0.00159 1.20798 D123 -2.96615 -0.00002 -0.00075 -0.00076 -0.00151 -2.96766 D124 -0.91757 -0.00002 -0.00073 -0.00058 -0.00131 -0.91888 D125 -0.91171 0.00000 0.00108 0.00039 0.00146 -0.91024 D126 -2.98458 0.00001 0.00086 0.00053 0.00138 -2.98320 D127 1.16078 0.00001 0.00100 0.00048 0.00147 1.16226 D128 -2.92617 -0.00002 0.00070 0.00039 0.00109 -2.92508 D129 1.28414 -0.00001 0.00048 0.00053 0.00101 1.28515 D130 -0.85369 -0.00001 0.00063 0.00048 0.00110 -0.85258 D131 1.22224 0.00001 0.00123 0.00048 0.00171 1.22395 D132 -0.85063 0.00002 0.00101 0.00062 0.00164 -0.84900 D133 -2.98846 0.00002 0.00116 0.00057 0.00173 -2.98673 D134 0.90607 0.00001 -0.00025 -0.00020 -0.00045 0.90562 D135 3.06595 0.00003 0.00011 -0.00046 -0.00034 3.06561 D136 -1.20962 0.00003 -0.00032 -0.00017 -0.00048 -1.21010 D137 -1.27201 0.00005 -0.00146 -0.00009 -0.00144 -1.27345 D138 0.88788 0.00007 -0.00110 -0.00035 -0.00134 0.88654 D139 2.89549 0.00007 -0.00153 -0.00006 -0.00148 2.89401 D140 3.01622 -0.00015 -0.00156 0.00014 -0.00156 3.01467 D141 -1.10708 -0.00013 -0.00121 -0.00012 -0.00145 -1.10853 D142 0.90053 -0.00013 -0.00163 0.00016 -0.00159 0.89895 D143 2.66692 0.00010 0.00743 0.00057 0.00805 2.67496 D144 -1.44980 0.00011 0.00820 0.00052 0.00873 -1.44108 D145 0.58155 0.00021 0.00925 0.00065 0.00994 0.59149 D146 -2.30749 -0.00020 -0.01046 -0.00081 -0.01125 -2.31873 D147 1.86160 -0.00022 -0.01005 -0.00119 -0.01119 1.85041 D148 -0.20422 -0.00018 -0.01071 -0.00092 -0.01160 -0.21582 D149 -0.93298 0.00000 0.00038 -0.00042 -0.00003 -0.93301 D150 1.21724 -0.00002 0.00019 -0.00047 -0.00027 1.21697 D151 -3.04661 0.00000 0.00040 -0.00047 -0.00006 -3.04667 D152 -3.08385 0.00003 -0.00012 -0.00028 -0.00039 -3.08424 D153 -0.93362 0.00002 -0.00032 -0.00032 -0.00064 -0.93426 D154 1.08571 0.00003 -0.00010 -0.00032 -0.00043 1.08528 D155 1.17252 -0.00001 0.00019 -0.00033 -0.00014 1.17238 D156 -2.96044 -0.00002 0.00000 -0.00037 -0.00038 -2.96082 D157 -0.94111 0.00000 0.00021 -0.00037 -0.00017 -0.94128 D158 0.96054 0.00003 -0.00004 0.00085 0.00082 0.96136 D159 -1.16501 0.00002 -0.00016 0.00093 0.00077 -1.16423 D160 3.09391 0.00001 -0.00022 0.00074 0.00052 3.09443 D161 -1.17848 0.00003 0.00011 0.00090 0.00101 -1.17747 D162 2.97915 0.00002 0.00000 0.00098 0.00097 2.98012 D163 0.95488 0.00001 -0.00007 0.00079 0.00072 0.95560 D164 3.07019 0.00002 0.00001 0.00087 0.00089 3.07108 D165 0.94464 0.00001 -0.00011 0.00095 0.00084 0.94548 D166 -1.07963 0.00000 -0.00017 0.00076 0.00059 -1.07904 D167 -0.87230 -0.00020 -0.00438 -0.00012 -0.00469 -0.87700 D168 -2.97148 -0.00011 -0.00509 0.00023 -0.00495 -2.97643 D169 1.24895 -0.00009 -0.00476 0.00008 -0.00475 1.24420 D170 0.80493 0.00019 -0.00227 -0.00065 -0.00284 0.80208 D171 -1.28878 0.00012 -0.00214 0.00013 -0.00196 -1.29075 D172 2.87057 0.00010 -0.00173 -0.00024 -0.00188 2.86869 D173 2.85482 0.00006 -0.00129 -0.00106 -0.00235 2.85247 D174 0.76111 0.00000 -0.00117 -0.00028 -0.00147 0.75964 D175 -1.36272 -0.00003 -0.00076 -0.00065 -0.00139 -1.36411 D176 -1.30309 0.00007 -0.00152 -0.00111 -0.00264 -1.30573 D177 2.88639 0.00000 -0.00139 -0.00033 -0.00176 2.88463 D178 0.76256 -0.00002 -0.00098 -0.00070 -0.00168 0.76088 D179 -0.35336 0.00005 0.00816 0.00099 0.00924 -0.34412 D180 1.75696 0.00005 0.00811 0.00053 0.00873 1.76569 D181 -2.46117 0.00006 0.00782 0.00088 0.00873 -2.45244 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000061 0.000300 YES Maximum Displacement 0.026074 0.001800 NO RMS Displacement 0.003930 0.001200 NO Predicted change in Energy=-1.594264D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.289738 0.335699 1.795705 2 6 0 2.521643 -1.015486 1.678740 3 6 0 3.649104 0.720129 0.333076 4 6 0 2.469742 -1.241423 0.180512 5 6 0 3.776506 -0.676844 -0.378992 6 6 0 2.612006 1.695132 -0.323475 7 6 0 1.273819 1.197559 -0.918457 8 8 0 1.205087 1.033167 -2.131794 9 6 0 1.369069 -1.445518 -0.556234 10 1 0 1.473714 -1.481582 -1.636468 11 6 0 -0.043726 -1.444911 -0.057971 12 6 0 -0.850693 -0.155283 -0.471561 13 6 0 -0.081833 1.189284 -0.144251 14 6 0 -2.264852 -0.215113 0.204005 15 6 0 -2.157984 0.066197 1.719683 16 6 0 -1.392099 1.355638 2.043492 17 6 0 -0.004448 1.394976 1.380515 18 6 0 -0.752945 2.447108 -0.777305 19 1 0 -0.985311 -0.190492 -1.556173 20 16 0 -3.475501 0.953245 -0.609378 21 6 0 -4.963869 -0.007656 -0.163996 22 6 0 -4.716026 -1.450689 -0.579000 23 16 0 -3.031251 -1.941728 -0.026045 24 6 0 5.026875 -1.429377 0.139179 25 6 0 3.900814 -0.607060 -1.906050 26 1 0 4.198199 0.221881 2.392849 27 1 0 2.692083 1.110934 2.280446 28 1 0 1.540882 -0.997621 2.153852 29 1 0 3.076726 -1.825259 2.165225 30 1 0 4.607562 1.251643 0.301821 31 1 0 3.100193 2.174816 -1.176227 32 1 0 2.397676 2.482295 0.408052 33 1 0 -0.067544 -1.570535 1.025605 34 1 0 -0.579219 -2.299048 -0.482190 35 1 0 -3.159859 0.096685 2.157504 36 1 0 -1.649935 -0.783309 2.190257 37 1 0 -1.989108 2.220051 1.736304 38 1 0 -1.275085 1.434018 3.130091 39 1 0 0.612677 0.620634 1.832058 40 1 0 0.476778 2.353375 1.604130 41 1 0 -0.067635 3.299634 -0.706088 42 1 0 -1.669974 2.732704 -0.265636 43 1 0 -0.969431 2.278768 -1.833170 44 1 0 -5.808058 0.429542 -0.704573 45 1 0 -5.156756 0.071381 0.909294 46 1 0 -4.782949 -1.558110 -1.663838 47 1 0 -5.430638 -2.130850 -0.106621 48 1 0 5.057347 -1.547923 1.223772 49 1 0 5.934896 -0.894635 -0.159517 50 1 0 5.065972 -2.430096 -0.303290 51 1 0 3.095976 -0.048319 -2.378654 52 1 0 3.914722 -1.617681 -2.329551 53 1 0 4.848400 -0.126682 -2.173851 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4995242 0.1479538 0.1412613 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 2529.0639594103 Hartrees. NAtoms= 53 NActive= 53 NUniq= 53 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 2528.9825496224 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 -0.000212 0.000023 0.000030 Ang= -0.02 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= 26641200. Iteration 1 A*A^-1 deviation from unit magnitude is 6.88D-15 for 2973. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 2249 1609. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 2973. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 2399 2104. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88277465 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000020141 -0.000036365 0.000018313 2 6 -0.000030731 0.000028333 0.000001350 3 6 -0.000023979 0.000000793 -0.000025058 4 6 0.000017736 0.000020788 0.000039188 5 6 0.000020234 0.000000134 -0.000011521 6 6 0.000018466 -0.000017916 -0.000015776 7 6 0.000015571 0.000007308 -0.000024698 8 8 0.000009372 -0.000010775 0.000023456 9 6 -0.000011015 0.000004153 0.000007793 10 1 0.000007733 0.000002153 0.000010080 11 6 0.000039265 -0.000016407 -0.000015137 12 6 0.000008026 0.000015858 0.000021893 13 6 -0.000018277 0.000004653 -0.000008694 14 6 0.000023087 -0.000134615 -0.000107874 15 6 0.000000310 -0.000030204 0.000034292 16 6 -0.000009632 0.000008067 -0.000031187 17 6 0.000018512 0.000006547 -0.000017131 18 6 0.000001595 -0.000001912 0.000009943 19 1 0.000005759 -0.000002640 0.000000097 20 16 0.000010729 0.000001377 0.000148750 21 6 -0.000096250 0.000171932 -0.000057054 22 6 0.000119324 -0.000071590 -0.000000165 23 16 -0.000118184 0.000044506 0.000103926 24 6 -0.000011933 -0.000012880 -0.000003357 25 6 0.000015734 0.000000458 0.000009766 26 1 -0.000006103 -0.000008091 -0.000002780 27 1 0.000002692 -0.000002951 -0.000017915 28 1 -0.000020803 0.000006849 0.000014597 29 1 -0.000018559 0.000008285 0.000003891 30 1 0.000005163 0.000001718 -0.000004715 31 1 0.000007348 0.000003751 -0.000011340 32 1 0.000000887 0.000007856 -0.000012537 33 1 -0.000005115 -0.000003325 -0.000002388 34 1 -0.000003245 -0.000003379 0.000015406 35 1 0.000014800 -0.000058087 0.000002766 36 1 -0.000012116 0.000002992 0.000002708 37 1 -0.000020160 -0.000001699 -0.000024025 38 1 -0.000008111 -0.000003872 -0.000010223 39 1 0.000004479 0.000004781 -0.000014327 40 1 -0.000009599 0.000002981 -0.000013252 41 1 0.000004799 0.000000892 -0.000015827 42 1 -0.000001501 -0.000003256 0.000001358 43 1 0.000011425 0.000006158 0.000000496 44 1 0.000020366 0.000012952 -0.000008986 45 1 -0.000032023 0.000020780 -0.000056380 46 1 0.000000467 0.000025355 0.000007191 47 1 -0.000011250 0.000008249 0.000017262 48 1 -0.000003687 -0.000004807 -0.000007675 49 1 0.000008265 -0.000000912 -0.000005082 50 1 0.000002021 0.000002138 0.000012809 51 1 0.000011460 -0.000007567 0.000003267 52 1 0.000012336 0.000000803 0.000013423 53 1 0.000014170 -0.000000349 0.000001086 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171932 RMS 0.000033206 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132902 RMS 0.000025833 Search for a local minimum. Step number 16 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.26D-05 DEPred=-1.59D-05 R= 7.92D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 4.2712D-01 1.0262D-01 Trust test= 7.92D-01 RLast= 3.42D-02 DXMaxT set to 2.54D-01 ITU= 1 1 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00230 0.00240 0.00289 0.00326 0.00418 Eigenvalues --- 0.00563 0.00652 0.00678 0.00827 0.01115 Eigenvalues --- 0.01255 0.01538 0.01756 0.02035 0.02062 Eigenvalues --- 0.02392 0.02494 0.02888 0.03001 0.03562 Eigenvalues --- 0.03731 0.03965 0.04098 0.04141 0.04212 Eigenvalues --- 0.04274 0.04386 0.04497 0.04724 0.04796 Eigenvalues --- 0.04851 0.04890 0.05011 0.05079 0.05152 Eigenvalues --- 0.05236 0.05248 0.05356 0.05501 0.05556 Eigenvalues --- 0.05602 0.05635 0.05651 0.05780 0.05798 Eigenvalues --- 0.05921 0.06051 0.06314 0.06514 0.06610 Eigenvalues --- 0.06720 0.07096 0.07207 0.07295 0.07695 Eigenvalues --- 0.08087 0.08091 0.08200 0.08310 0.08320 Eigenvalues --- 0.08443 0.08879 0.09288 0.09578 0.09683 Eigenvalues --- 0.10053 0.10178 0.10589 0.10709 0.10944 Eigenvalues --- 0.11040 0.11170 0.11755 0.12030 0.12472 Eigenvalues --- 0.12618 0.14705 0.15367 0.15668 0.15796 Eigenvalues --- 0.15957 0.15978 0.16000 0.16008 0.16012 Eigenvalues --- 0.16042 0.16055 0.16231 0.16709 0.17690 Eigenvalues --- 0.18359 0.19784 0.20264 0.20534 0.20905 Eigenvalues --- 0.21126 0.21521 0.23352 0.24129 0.24483 Eigenvalues --- 0.24884 0.24982 0.25367 0.25682 0.26518 Eigenvalues --- 0.26591 0.26892 0.26975 0.27443 0.27542 Eigenvalues --- 0.27823 0.28481 0.28762 0.28902 0.29228 Eigenvalues --- 0.29704 0.29981 0.30331 0.30708 0.32030 Eigenvalues --- 0.33468 0.33601 0.33687 0.33805 0.33836 Eigenvalues --- 0.33846 0.33936 0.33995 0.34006 0.34037 Eigenvalues --- 0.34051 0.34057 0.34069 0.34080 0.34106 Eigenvalues --- 0.34143 0.34171 0.34194 0.34264 0.34288 Eigenvalues --- 0.34309 0.34341 0.34370 0.34486 0.34556 Eigenvalues --- 0.34687 0.34895 0.35122 0.35416 0.36123 Eigenvalues --- 0.42703 0.54374 0.86071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.32233051D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.78973 0.11906 0.02295 -0.00737 0.07563 Iteration 1 RMS(Cart)= 0.00314518 RMS(Int)= 0.00002396 Iteration 2 RMS(Cart)= 0.00001218 RMS(Int)= 0.00002283 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002283 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94540 -0.00001 -0.00001 -0.00004 -0.00006 2.94534 R2 2.93742 -0.00002 0.00008 -0.00014 -0.00006 2.93737 R3 2.06563 -0.00001 -0.00002 0.00001 0.00000 2.06563 R4 2.06418 0.00001 0.00003 -0.00001 0.00002 2.06420 R5 2.86493 0.00001 -0.00005 0.00008 0.00003 2.86496 R6 2.05967 -0.00002 0.00000 -0.00002 -0.00002 2.05964 R7 2.07054 0.00002 0.00003 0.00000 0.00003 2.07057 R8 2.97283 0.00001 0.00003 -0.00003 0.00000 2.97283 R9 2.96227 0.00001 -0.00005 0.00003 -0.00002 2.96225 R10 2.07193 0.00000 -0.00001 0.00001 0.00000 2.07193 R11 2.89037 -0.00005 0.00005 -0.00019 -0.00014 2.89023 R12 2.53247 0.00000 -0.00001 0.00002 0.00001 2.53247 R13 2.92647 0.00000 0.00000 0.00001 0.00001 2.92648 R14 2.89827 0.00002 0.00001 0.00002 0.00003 2.89830 R15 2.92287 -0.00003 -0.00003 -0.00005 -0.00008 2.92279 R16 2.06630 0.00000 0.00001 -0.00001 0.00000 2.06630 R17 2.07069 0.00000 0.00001 0.00000 0.00001 2.07070 R18 2.31747 0.00003 0.00001 0.00002 0.00003 2.31749 R19 2.95019 -0.00003 0.00001 -0.00009 -0.00008 2.95011 R20 2.05204 0.00000 -0.00004 0.00004 0.00001 2.05204 R21 2.83097 0.00001 -0.00002 0.00006 0.00003 2.83100 R22 2.97918 -0.00002 0.00009 -0.00013 -0.00004 2.97914 R23 2.06187 0.00001 -0.00001 -0.00001 -0.00002 2.06184 R24 2.06687 0.00000 0.00006 0.00001 0.00007 2.06694 R25 2.99158 -0.00002 0.00001 -0.00006 -0.00005 2.99154 R26 2.96381 -0.00005 -0.00041 0.00020 -0.00022 2.96358 R27 2.06642 0.00000 0.00002 0.00000 0.00002 2.06644 R28 2.91116 0.00006 0.00006 0.00007 0.00013 2.91130 R29 2.94777 0.00002 -0.00006 0.00010 0.00004 2.94782 R30 2.92012 -0.00005 -0.00002 -0.00002 -0.00004 2.92008 R31 3.53148 -0.00008 -0.00085 0.00013 -0.00069 3.53079 R32 3.59619 0.00000 0.00037 -0.00024 0.00017 3.59636 R33 2.89942 0.00001 -0.00002 0.00007 0.00005 2.89946 R34 2.06696 0.00004 0.00004 -0.00001 0.00003 2.06699 R35 2.07114 0.00000 -0.00006 0.00000 -0.00006 2.07108 R36 2.90715 0.00001 0.00002 0.00002 0.00004 2.90719 R37 2.06836 -0.00001 -0.00001 -0.00003 -0.00004 2.06832 R38 2.07055 0.00000 0.00001 0.00000 0.00000 2.07055 R39 2.05654 0.00000 -0.00001 0.00002 0.00001 2.05656 R40 2.07019 0.00000 -0.00001 0.00002 0.00001 2.07019 R41 2.07140 0.00000 -0.00001 -0.00001 -0.00001 2.07139 R42 2.05652 -0.00001 -0.00001 -0.00004 -0.00005 2.05647 R43 2.06150 0.00001 0.00003 0.00002 0.00005 2.06154 R44 3.45202 -0.00006 0.00001 -0.00020 -0.00020 3.45181 R45 2.87586 -0.00005 0.00026 -0.00013 0.00008 2.87595 R46 2.06666 0.00000 -0.00004 0.00002 -0.00002 2.06663 R47 2.06612 0.00006 0.00004 0.00001 0.00004 2.06617 R48 3.47697 0.00000 0.00033 0.00030 0.00061 3.47757 R49 2.06395 -0.00001 0.00001 -0.00005 -0.00004 2.06391 R50 2.06701 -0.00001 0.00001 -0.00006 -0.00005 2.06696 R51 2.06259 0.00001 0.00002 0.00001 0.00003 2.06262 R52 2.06981 -0.00001 -0.00001 -0.00001 -0.00001 2.06980 R53 2.06901 0.00000 0.00000 0.00001 0.00001 2.06901 R54 2.05565 0.00001 0.00001 0.00001 0.00001 2.05566 R55 2.07087 0.00000 0.00001 0.00000 0.00001 2.07087 R56 2.07044 0.00000 -0.00001 0.00000 -0.00001 2.07042 A1 1.83145 0.00000 0.00004 -0.00003 0.00001 1.83146 A2 1.93938 -0.00001 -0.00002 -0.00005 -0.00007 1.93931 A3 1.95943 0.00001 -0.00002 0.00005 0.00003 1.95946 A4 1.92585 0.00000 0.00005 -0.00009 -0.00003 1.92582 A5 1.94823 0.00001 -0.00001 0.00009 0.00008 1.94831 A6 1.86105 0.00000 -0.00004 0.00002 -0.00002 1.86104 A7 1.79284 0.00000 -0.00005 0.00000 -0.00005 1.79279 A8 1.97852 -0.00001 -0.00004 -0.00002 -0.00007 1.97845 A9 1.93662 0.00001 0.00002 -0.00003 -0.00001 1.93661 A10 1.98496 0.00000 0.00006 -0.00006 0.00000 1.98496 A11 1.92408 0.00001 -0.00002 0.00008 0.00007 1.92415 A12 1.84880 0.00000 0.00002 0.00004 0.00006 1.84886 A13 1.79775 -0.00001 0.00001 0.00006 0.00007 1.79782 A14 1.97683 0.00001 -0.00001 -0.00002 -0.00003 1.97680 A15 1.92710 0.00000 -0.00006 0.00004 -0.00002 1.92709 A16 2.00020 0.00000 0.00012 -0.00011 0.00001 2.00021 A17 1.92494 0.00001 -0.00009 0.00009 0.00000 1.92494 A18 1.83889 -0.00001 0.00003 -0.00006 -0.00003 1.83886 A19 1.85172 -0.00001 -0.00007 0.00001 -0.00006 1.85166 A20 2.20695 0.00001 0.00010 0.00005 0.00015 2.20710 A21 2.16135 0.00000 -0.00004 0.00002 -0.00002 2.16133 A22 1.66395 0.00001 -0.00003 0.00000 -0.00002 1.66392 A23 1.92352 0.00000 -0.00005 0.00010 0.00004 1.92356 A24 2.00076 -0.00001 0.00011 -0.00008 0.00003 2.00079 A25 1.96931 -0.00002 -0.00007 -0.00013 -0.00020 1.96911 A26 2.03786 -0.00001 0.00002 -0.00008 -0.00006 2.03780 A27 1.86484 0.00002 0.00002 0.00017 0.00018 1.86502 A28 2.13344 -0.00001 0.00005 -0.00011 -0.00007 2.13337 A29 1.87981 0.00000 0.00007 -0.00008 -0.00001 1.87980 A30 1.87194 0.00000 0.00004 -0.00002 0.00002 1.87196 A31 1.80021 0.00000 -0.00002 0.00002 0.00000 1.80021 A32 1.89513 0.00001 -0.00007 0.00014 0.00007 1.89520 A33 1.86798 0.00000 -0.00008 0.00007 -0.00002 1.86797 A34 2.06259 0.00001 0.00008 -0.00003 0.00005 2.06264 A35 2.16787 -0.00002 -0.00009 0.00003 -0.00005 2.16782 A36 2.02781 0.00000 0.00001 0.00001 0.00001 2.02783 A37 2.06327 0.00000 0.00006 -0.00008 -0.00002 2.06325 A38 2.20390 -0.00001 -0.00010 0.00008 -0.00001 2.20389 A39 2.00618 0.00000 0.00002 -0.00002 0.00000 2.00619 A40 1.97774 -0.00002 0.00000 0.00001 0.00001 1.97775 A41 1.92927 0.00000 -0.00001 0.00005 0.00004 1.92931 A42 1.90965 0.00000 -0.00007 -0.00011 -0.00018 1.90947 A43 1.92149 0.00000 -0.00002 0.00005 0.00003 1.92152 A44 1.86133 0.00001 0.00006 0.00000 0.00006 1.86138 A45 1.85937 0.00000 0.00005 -0.00001 0.00004 1.85941 A46 1.97353 0.00003 0.00020 -0.00007 0.00013 1.97366 A47 1.89371 -0.00003 -0.00024 -0.00001 -0.00025 1.89346 A48 1.87223 0.00001 -0.00004 0.00002 -0.00002 1.87221 A49 1.96195 -0.00001 0.00003 -0.00001 0.00002 1.96197 A50 1.86734 -0.00001 0.00004 -0.00003 0.00002 1.86735 A51 1.89126 0.00002 0.00000 0.00010 0.00011 1.89137 A52 1.90044 -0.00001 -0.00003 -0.00005 -0.00008 1.90036 A53 2.03366 0.00001 -0.00002 -0.00003 -0.00005 2.03361 A54 1.73966 -0.00001 0.00005 -0.00021 -0.00015 1.73951 A55 1.92031 0.00001 0.00013 -0.00002 0.00011 1.92042 A56 1.97361 -0.00001 -0.00023 0.00012 -0.00011 1.97350 A57 1.89191 0.00001 0.00008 0.00018 0.00026 1.89217 A58 1.93178 0.00004 -0.00005 -0.00009 -0.00012 1.93165 A59 1.95282 0.00000 0.00033 0.00012 0.00043 1.95325 A60 1.92375 -0.00006 -0.00048 -0.00021 -0.00073 1.92301 A61 1.93682 -0.00008 0.00001 -0.00010 -0.00012 1.93670 A62 1.88767 0.00001 0.00068 0.00029 0.00094 1.88861 A63 1.82733 0.00010 -0.00049 0.00000 -0.00040 1.82694 A64 1.97634 0.00000 -0.00012 -0.00001 -0.00014 1.97620 A65 1.91171 -0.00002 0.00010 0.00022 0.00032 1.91203 A66 1.88819 0.00000 0.00000 -0.00003 -0.00003 1.88816 A67 1.92765 0.00001 -0.00004 -0.00010 -0.00014 1.92751 A68 1.90646 0.00000 0.00020 -0.00011 0.00008 1.90654 A69 1.84870 0.00001 -0.00014 0.00004 -0.00010 1.84860 A70 1.96146 -0.00002 -0.00004 0.00007 0.00003 1.96149 A71 1.90944 0.00000 0.00001 -0.00007 -0.00006 1.90938 A72 1.89940 0.00001 0.00004 0.00001 0.00004 1.89945 A73 1.92928 0.00000 -0.00002 0.00003 0.00001 1.92929 A74 1.90627 0.00001 -0.00004 0.00003 -0.00001 1.90626 A75 1.85468 -0.00001 0.00005 -0.00007 -0.00002 1.85466 A76 1.95824 0.00000 0.00015 0.00007 0.00022 1.95846 A77 1.92213 0.00001 -0.00006 0.00003 -0.00003 1.92210 A78 1.91868 0.00000 0.00002 -0.00003 -0.00001 1.91868 A79 1.89072 -0.00001 0.00000 -0.00015 -0.00014 1.89058 A80 1.90777 0.00001 -0.00005 0.00008 0.00003 1.90780 A81 1.86366 -0.00001 -0.00007 -0.00002 -0.00009 1.86357 A82 1.90900 0.00000 0.00010 -0.00008 0.00002 1.90902 A83 1.96420 0.00001 -0.00008 0.00010 0.00001 1.96422 A84 1.93237 0.00000 -0.00005 0.00004 -0.00001 1.93236 A85 1.86730 0.00000 0.00011 -0.00003 0.00009 1.86738 A86 1.88281 0.00000 -0.00007 -0.00004 -0.00011 1.88270 A87 1.90535 -0.00001 -0.00001 0.00000 -0.00001 1.90534 A88 1.66377 -0.00013 -0.00201 -0.00007 -0.00186 1.66192 A89 1.87507 0.00005 -0.00011 0.00014 0.00005 1.87512 A90 1.87353 -0.00006 0.00042 -0.00011 0.00029 1.87382 A91 1.92310 0.00002 -0.00032 0.00021 -0.00012 1.92298 A92 1.94979 -0.00003 0.00019 -0.00015 0.00001 1.94980 A93 1.94440 0.00001 -0.00002 0.00001 0.00001 1.94441 A94 1.89669 0.00001 -0.00014 -0.00010 -0.00023 1.89645 A95 1.89677 -0.00002 0.00015 0.00002 0.00025 1.89702 A96 1.93279 0.00000 -0.00013 0.00007 -0.00010 1.93269 A97 1.94492 0.00003 0.00005 -0.00006 -0.00001 1.94491 A98 1.90537 0.00003 -0.00013 -0.00057 -0.00072 1.90465 A99 1.87810 -0.00004 0.00020 0.00031 0.00048 1.87858 A100 1.90473 0.00000 -0.00013 0.00022 0.00009 1.90483 A101 1.73448 -0.00010 -0.00101 -0.00003 -0.00078 1.73370 A102 1.99085 -0.00001 0.00001 -0.00005 -0.00004 1.99081 A103 1.91863 0.00000 -0.00004 0.00002 -0.00001 1.91862 A104 1.91533 0.00001 0.00006 -0.00001 0.00004 1.91537 A105 1.87640 0.00000 -0.00002 0.00001 -0.00001 1.87639 A106 1.87686 0.00000 -0.00002 0.00001 -0.00001 1.87686 A107 1.88223 0.00000 0.00000 0.00003 0.00003 1.88226 A108 1.97793 0.00000 0.00006 -0.00006 0.00000 1.97793 A109 1.92181 0.00000 -0.00003 0.00005 0.00002 1.92183 A110 1.91072 0.00000 0.00004 0.00000 0.00004 1.91076 A111 1.89144 -0.00001 -0.00002 -0.00005 -0.00008 1.89137 A112 1.88441 0.00000 -0.00005 0.00005 0.00001 1.88442 A113 1.87435 0.00000 0.00000 0.00001 0.00001 1.87436 D1 -0.03660 -0.00002 -0.00049 0.00004 -0.00045 -0.03705 D2 -2.18606 -0.00001 -0.00051 0.00013 -0.00038 -2.18644 D3 2.01931 -0.00001 -0.00052 0.00012 -0.00040 2.01890 D4 -2.11802 -0.00001 -0.00057 0.00019 -0.00038 -2.11840 D5 2.01571 0.00000 -0.00059 0.00027 -0.00031 2.01540 D6 -0.06211 0.00000 -0.00060 0.00027 -0.00033 -0.06244 D7 2.08265 0.00000 -0.00049 0.00016 -0.00033 2.08232 D8 -0.06680 0.00001 -0.00051 0.00025 -0.00026 -0.06707 D9 -2.14462 0.00001 -0.00053 0.00024 -0.00028 -2.14491 D10 -0.50951 0.00002 0.00037 0.00000 0.00037 -0.50914 D11 1.66098 0.00002 0.00051 -0.00010 0.00041 1.66139 D12 -2.56475 0.00002 0.00049 -0.00015 0.00034 -2.56441 D13 1.58095 0.00000 0.00040 -0.00012 0.00027 1.58122 D14 -2.53175 0.00000 0.00054 -0.00022 0.00032 -2.53143 D15 -0.47429 0.00000 0.00052 -0.00028 0.00024 -0.47405 D16 -2.63609 0.00000 0.00037 -0.00009 0.00028 -2.63580 D17 -0.46560 0.00001 0.00052 -0.00019 0.00032 -0.46527 D18 1.59185 0.00000 0.00050 -0.00025 0.00025 1.59211 D19 0.59789 0.00002 0.00045 -0.00004 0.00041 0.59830 D20 -2.17722 0.00002 0.00048 -0.00026 0.00022 -2.17700 D21 2.74304 0.00001 0.00040 -0.00010 0.00029 2.74333 D22 -0.03208 0.00001 0.00043 -0.00032 0.00011 -0.03197 D23 -1.46685 0.00001 0.00045 -0.00004 0.00041 -1.46644 D24 2.04121 0.00001 0.00048 -0.00026 0.00023 2.04144 D25 0.83108 0.00000 -0.00012 0.00001 -0.00011 0.83097 D26 -1.20614 0.00002 -0.00001 0.00012 0.00011 -1.20603 D27 2.97273 0.00000 -0.00007 -0.00012 -0.00018 2.97254 D28 -1.32398 -0.00001 -0.00018 0.00005 -0.00013 -1.32411 D29 2.92198 0.00001 -0.00007 0.00016 0.00010 2.92207 D30 0.81766 -0.00001 -0.00013 -0.00007 -0.00020 0.81746 D31 2.88785 0.00000 -0.00022 0.00013 -0.00010 2.88775 D32 0.85063 0.00002 -0.00011 0.00024 0.00013 0.85075 D33 -1.25369 -0.00001 -0.00017 0.00001 -0.00017 -1.25386 D34 -1.40492 0.00000 -0.00001 -0.00005 -0.00006 -1.40497 D35 2.80278 0.00000 -0.00007 0.00007 0.00000 2.80278 D36 0.79741 0.00000 -0.00003 0.00004 0.00001 0.79742 D37 0.65093 0.00000 0.00008 -0.00006 0.00002 0.65094 D38 -1.42456 0.00000 0.00001 0.00006 0.00007 -1.42449 D39 2.85325 0.00000 0.00006 0.00003 0.00009 2.85334 D40 2.77013 0.00000 0.00005 -0.00005 0.00000 2.77013 D41 0.69464 0.00000 -0.00001 0.00007 0.00006 0.69470 D42 -1.31073 0.00000 0.00003 0.00004 0.00007 -1.31066 D43 -0.88926 -0.00001 -0.00023 0.00007 -0.00016 -0.88942 D44 1.11035 -0.00001 -0.00032 0.00014 -0.00018 1.11017 D45 -3.00220 0.00000 -0.00035 0.00020 -0.00016 -3.00236 D46 1.89796 0.00000 -0.00022 0.00029 0.00007 1.89803 D47 -2.38562 -0.00001 -0.00032 0.00036 0.00004 -2.38557 D48 -0.21499 0.00000 -0.00035 0.00042 0.00007 -0.21492 D49 3.02332 0.00001 0.00007 0.00009 0.00016 3.02348 D50 0.04013 0.00002 0.00015 0.00023 0.00038 0.04051 D51 0.30910 0.00000 0.00010 -0.00016 -0.00006 0.30904 D52 -2.67409 0.00002 0.00018 -0.00002 0.00016 -2.67393 D53 0.95925 0.00000 0.00023 0.00053 0.00076 0.96001 D54 -1.14958 0.00000 0.00028 0.00054 0.00081 -1.14877 D55 3.06625 0.00000 0.00026 0.00050 0.00076 3.06701 D56 -0.87720 0.00000 0.00033 0.00054 0.00087 -0.87633 D57 -2.98603 0.00000 0.00038 0.00054 0.00092 -2.98511 D58 1.22980 0.00000 0.00036 0.00051 0.00087 1.23067 D59 -3.13984 0.00001 0.00035 0.00060 0.00095 -3.13889 D60 1.03452 0.00001 0.00039 0.00061 0.00100 1.03552 D61 -1.03284 0.00001 0.00038 0.00057 0.00095 -1.03189 D62 -0.95158 0.00000 0.00029 -0.00071 -0.00042 -0.95200 D63 -3.07325 0.00000 0.00030 -0.00064 -0.00034 -3.07359 D64 1.15308 0.00000 0.00030 -0.00069 -0.00038 1.15270 D65 0.97236 0.00000 0.00035 -0.00082 -0.00047 0.97189 D66 -1.14931 0.00001 0.00036 -0.00075 -0.00039 -1.14970 D67 3.07702 0.00000 0.00036 -0.00079 -0.00043 3.07659 D68 -3.08801 -0.00001 0.00028 -0.00091 -0.00063 -3.08864 D69 1.07350 -0.00001 0.00028 -0.00083 -0.00055 1.07295 D70 -0.98335 -0.00001 0.00028 -0.00088 -0.00059 -0.98394 D71 -1.72729 0.00000 -0.00003 0.00024 0.00021 -1.72708 D72 1.66184 0.00000 -0.00004 0.00017 0.00013 1.66197 D73 0.38625 0.00000 0.00007 0.00008 0.00015 0.38640 D74 -2.50781 0.00000 0.00006 0.00001 0.00007 -2.50774 D75 2.36394 0.00000 -0.00006 0.00022 0.00016 2.36410 D76 -0.53012 0.00000 -0.00007 0.00016 0.00008 -0.53004 D77 -2.42685 0.00000 0.00037 -0.00035 0.00002 -2.42684 D78 -0.24318 0.00001 0.00049 -0.00044 0.00005 -0.24313 D79 1.78646 0.00002 0.00062 -0.00037 0.00024 1.78670 D80 0.95780 0.00000 0.00034 -0.00041 -0.00007 0.95774 D81 3.14147 0.00000 0.00047 -0.00050 -0.00003 3.14144 D82 -1.11208 0.00002 0.00059 -0.00043 0.00016 -1.11191 D83 1.85259 -0.00001 0.00013 -0.00026 -0.00013 1.85246 D84 -0.31377 0.00000 0.00016 -0.00037 -0.00021 -0.31398 D85 -2.35613 -0.00001 0.00015 -0.00033 -0.00017 -2.35630 D86 -1.13510 0.00000 0.00020 -0.00012 0.00009 -1.13501 D87 2.98173 0.00001 0.00024 -0.00023 0.00001 2.98173 D88 0.93937 0.00000 0.00023 -0.00019 0.00004 0.93941 D89 -0.87116 0.00000 -0.00003 -0.00001 -0.00004 -0.87120 D90 -3.06014 0.00002 -0.00003 0.00005 0.00003 -3.06011 D91 1.18336 0.00000 0.00011 -0.00007 0.00004 1.18340 D92 1.29943 -0.00001 -0.00006 0.00010 0.00004 1.29947 D93 -0.88955 0.00001 -0.00006 0.00017 0.00011 -0.88944 D94 -2.92924 0.00000 0.00008 0.00004 0.00012 -2.92911 D95 -2.97326 -0.00001 0.00002 0.00012 0.00013 -2.97313 D96 1.12094 0.00001 0.00002 0.00018 0.00021 1.12115 D97 -0.91875 0.00000 0.00016 0.00006 0.00022 -0.91853 D98 1.04495 0.00001 -0.00012 0.00007 -0.00005 1.04490 D99 -1.20353 0.00000 -0.00016 0.00016 0.00000 -1.20353 D100 2.96146 -0.00001 -0.00019 -0.00014 -0.00033 2.96112 D101 -3.08651 -0.00002 -0.00026 0.00000 -0.00026 -3.08677 D102 0.94820 -0.00003 -0.00030 0.00009 -0.00022 0.94798 D103 -1.17001 -0.00004 -0.00033 -0.00021 -0.00055 -1.17056 D104 -1.01242 -0.00001 -0.00021 0.00010 -0.00011 -1.01253 D105 3.02228 -0.00001 -0.00025 0.00019 -0.00007 3.02222 D106 0.90408 -0.00002 -0.00029 -0.00011 -0.00040 0.90368 D107 1.27823 0.00001 -0.00021 -0.00034 -0.00055 1.27768 D108 -2.83500 -0.00007 0.00000 -0.00044 -0.00048 -2.83548 D109 -0.80927 0.00001 -0.00070 -0.00051 -0.00117 -0.81044 D110 -0.91753 0.00001 -0.00030 -0.00024 -0.00054 -0.91807 D111 1.25243 -0.00007 -0.00009 -0.00034 -0.00048 1.25195 D112 -3.00503 0.00001 -0.00080 -0.00040 -0.00116 -3.00619 D113 -2.97753 0.00001 -0.00038 -0.00027 -0.00064 -2.97818 D114 -0.80757 -0.00006 -0.00017 -0.00037 -0.00058 -0.80815 D115 1.21816 0.00001 -0.00087 -0.00043 -0.00127 1.21689 D116 -3.13193 0.00001 0.00059 0.00025 0.00083 -3.13109 D117 -1.02438 0.00000 0.00065 0.00013 0.00078 -1.02360 D118 1.02440 0.00000 0.00054 0.00012 0.00065 1.02506 D119 -0.95835 0.00001 0.00064 0.00014 0.00078 -0.95757 D120 1.14920 0.00000 0.00069 0.00003 0.00072 1.14992 D121 -3.08520 0.00000 0.00059 0.00001 0.00060 -3.08461 D122 1.20798 0.00001 0.00048 0.00040 0.00088 1.20885 D123 -2.96766 0.00000 0.00054 0.00029 0.00082 -2.96684 D124 -0.91888 0.00000 0.00043 0.00027 0.00070 -0.91818 D125 -0.91024 -0.00001 0.00017 -0.00070 -0.00053 -0.91078 D126 -2.98320 -0.00001 0.00001 -0.00067 -0.00066 -2.98386 D127 1.16226 -0.00001 0.00012 -0.00077 -0.00065 1.16160 D128 -2.92508 0.00001 0.00027 -0.00058 -0.00031 -2.92539 D129 1.28515 0.00000 0.00011 -0.00056 -0.00044 1.28471 D130 -0.85258 0.00000 0.00022 -0.00065 -0.00043 -0.85301 D131 1.22395 0.00000 0.00021 -0.00076 -0.00056 1.22340 D132 -0.84900 -0.00001 0.00005 -0.00074 -0.00069 -0.84969 D133 -2.98673 0.00000 0.00016 -0.00084 -0.00068 -2.98741 D134 0.90562 0.00001 0.00059 0.00010 0.00069 0.90631 D135 3.06561 0.00001 0.00053 0.00013 0.00066 3.06626 D136 -1.21010 0.00001 0.00041 0.00027 0.00069 -1.20941 D137 -1.27345 0.00004 0.00020 0.00008 0.00032 -1.27314 D138 0.88654 0.00004 0.00013 0.00011 0.00028 0.88682 D139 2.89401 0.00004 0.00002 0.00025 0.00031 2.89433 D140 3.01467 -0.00003 0.00039 -0.00003 0.00032 3.01498 D141 -1.10853 -0.00004 0.00033 0.00000 0.00028 -1.10825 D142 0.89895 -0.00004 0.00022 0.00014 0.00032 0.89926 D143 2.67496 0.00008 0.00567 0.00012 0.00582 2.68078 D144 -1.44108 0.00007 0.00585 0.00002 0.00588 -1.43519 D145 0.59149 0.00010 0.00638 0.00032 0.00671 0.59820 D146 -2.31873 -0.00011 -0.00713 -0.00052 -0.00764 -2.32637 D147 1.85041 -0.00013 -0.00719 -0.00046 -0.00763 1.84278 D148 -0.21582 -0.00009 -0.00726 -0.00049 -0.00774 -0.22356 D149 -0.93301 0.00000 -0.00022 0.00008 -0.00013 -0.93314 D150 1.21697 0.00000 -0.00026 0.00012 -0.00014 1.21683 D151 -3.04667 -0.00001 -0.00017 0.00000 -0.00017 -3.04685 D152 -3.08424 0.00003 -0.00023 -0.00012 -0.00035 -3.08459 D153 -0.93426 0.00002 -0.00028 -0.00008 -0.00036 -0.93461 D154 1.08528 0.00001 -0.00019 -0.00021 -0.00039 1.08489 D155 1.17238 0.00001 -0.00015 -0.00005 -0.00020 1.17219 D156 -2.96082 0.00000 -0.00019 -0.00001 -0.00020 -2.96102 D157 -0.94128 0.00000 -0.00011 -0.00013 -0.00024 -0.94152 D158 0.96136 -0.00001 -0.00037 -0.00023 -0.00059 0.96076 D159 -1.16423 -0.00001 -0.00039 -0.00021 -0.00060 -1.16484 D160 3.09443 -0.00001 -0.00028 -0.00015 -0.00043 3.09399 D161 -1.17747 0.00000 -0.00034 -0.00021 -0.00055 -1.17801 D162 2.98012 0.00000 -0.00036 -0.00019 -0.00055 2.97957 D163 0.95560 0.00001 -0.00025 -0.00013 -0.00039 0.95521 D164 3.07108 0.00000 -0.00037 -0.00015 -0.00052 3.07056 D165 0.94548 0.00000 -0.00039 -0.00014 -0.00053 0.94496 D166 -1.07904 0.00000 -0.00028 -0.00008 -0.00036 -1.07940 D167 -0.87700 -0.00010 -0.00320 -0.00001 -0.00328 -0.88028 D168 -2.97643 -0.00006 -0.00359 0.00014 -0.00348 -2.97991 D169 1.24420 -0.00005 -0.00349 0.00021 -0.00331 1.24089 D170 0.80208 0.00010 -0.00141 -0.00033 -0.00172 0.80036 D171 -1.29075 0.00007 -0.00126 0.00031 -0.00093 -1.29168 D172 2.86869 0.00005 -0.00104 0.00003 -0.00097 2.86772 D173 2.85247 0.00003 -0.00087 -0.00046 -0.00133 2.85114 D174 0.75964 0.00001 -0.00071 0.00019 -0.00054 0.75910 D175 -1.36411 -0.00001 -0.00049 -0.00010 -0.00058 -1.36469 D176 -1.30573 0.00003 -0.00093 -0.00068 -0.00162 -1.30734 D177 2.88463 0.00001 -0.00077 -0.00004 -0.00083 2.88380 D178 0.76088 -0.00001 -0.00055 -0.00032 -0.00087 0.76001 D179 -0.34412 0.00002 0.00548 0.00055 0.00607 -0.33805 D180 1.76569 0.00003 0.00532 0.00030 0.00566 1.77135 D181 -2.45244 0.00003 0.00521 0.00043 0.00565 -2.44678 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.020316 0.001800 NO RMS Displacement 0.003147 0.001200 NO Predicted change in Energy=-4.289802D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.288301 0.333870 1.797249 2 6 0 2.520905 -1.017501 1.678258 3 6 0 3.648668 0.719987 0.335342 4 6 0 2.469763 -1.241504 0.179700 5 6 0 3.776725 -0.676115 -0.378316 6 6 0 2.611960 1.695686 -0.320769 7 6 0 1.274299 1.198630 -0.917258 8 8 0 1.206448 1.035412 -2.130818 9 6 0 1.369598 -1.444937 -0.557995 10 1 0 1.474961 -1.479703 -1.638206 11 6 0 -0.043544 -1.444917 -0.060662 12 6 0 -0.850267 -0.154865 -0.473329 13 6 0 -0.081856 1.189442 -0.144025 14 6 0 -2.264654 -0.215808 0.201386 15 6 0 -2.158341 0.062953 1.717553 16 6 0 -1.393319 1.352380 2.043572 17 6 0 -0.005474 1.393631 1.381065 18 6 0 -0.752592 2.447715 -0.776641 19 1 0 -0.984199 -0.188896 -1.558074 20 16 0 -3.475247 0.953403 -0.610018 21 6 0 -4.962181 -0.005486 -0.156031 22 6 0 -4.719078 -1.448726 -0.573274 23 16 0 -3.030342 -1.942167 -0.033627 24 6 0 5.026704 -1.429261 0.139919 25 6 0 3.901865 -0.604540 -1.905238 26 1 0 4.196352 0.219733 2.394951 27 1 0 2.689984 1.108334 2.282428 28 1 0 1.539933 -1.000611 2.152945 29 1 0 3.076163 -1.827622 2.163997 30 1 0 4.607089 1.251646 0.305397 31 1 0 3.100706 2.176384 -1.172630 32 1 0 2.397080 2.482005 0.411508 33 1 0 -0.068121 -1.571833 1.022734 34 1 0 -0.578606 -2.298648 -0.486338 35 1 0 -3.160217 0.092146 2.155496 36 1 0 -1.649875 -0.787026 2.186749 37 1 0 -1.990800 2.216844 1.737521 38 1 0 -1.276676 1.429223 3.130322 39 1 0 0.612086 0.619338 1.832116 40 1 0 0.474918 2.352160 1.605930 41 1 0 -0.067648 3.300387 -0.703751 42 1 0 -1.670378 2.732446 -0.265902 43 1 0 -0.967636 2.280402 -1.832990 44 1 0 -5.809246 0.433142 -0.690896 45 1 0 -5.148251 0.073328 0.918501 46 1 0 -4.793778 -1.555571 -1.657637 47 1 0 -5.431174 -2.128132 -0.096091 48 1 0 5.055910 -1.549791 1.224344 49 1 0 5.934908 -0.893680 -0.156688 50 1 0 5.066636 -2.429161 -0.304331 51 1 0 3.096954 -0.045749 -2.377680 52 1 0 3.916544 -1.614667 -2.329897 53 1 0 4.849316 -0.123329 -2.171994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4996781 0.1479658 0.1412657 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 2529.1729311098 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 = 2529.0915113677 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 -0.000551 0.000055 -0.000002 Ang= -0.06 deg. ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26551875. Iteration 1 A*A^-1 deviation from unit magnitude is 6.66D-15 for 2943. Iteration 1 A*A^-1 deviation from orthogonality is 3.55D-15 for 2945 539. Iteration 1 A^-1*A deviation from unit magnitude is 7.11D-15 for 2943. Iteration 1 A^-1*A deviation from orthogonality is 3.16D-15 for 2953 2310. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88277989 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002001 -0.000003674 0.000007003 2 6 -0.000005568 -0.000008682 -0.000007877 3 6 -0.000005080 0.000013638 -0.000011478 4 6 -0.000003979 -0.000009889 0.000016177 5 6 -0.000000607 -0.000009735 -0.000000884 6 6 0.000015273 -0.000010917 0.000003742 7 6 0.000005223 0.000010913 -0.000012377 8 8 0.000013819 0.000003127 0.000004292 9 6 -0.000001149 0.000004494 -0.000003586 10 1 0.000009079 0.000002534 0.000004006 11 6 0.000008836 -0.000007085 0.000001340 12 6 0.000010198 0.000014394 0.000003314 13 6 -0.000011518 0.000002255 -0.000001902 14 6 -0.000030849 -0.000053673 -0.000051338 15 6 -0.000001830 -0.000016017 0.000014299 16 6 0.000001674 0.000000189 0.000002698 17 6 0.000000738 -0.000002939 -0.000006532 18 6 0.000008449 0.000000753 -0.000015797 19 1 0.000010489 -0.000001947 -0.000003711 20 16 0.000013044 -0.000013080 0.000052840 21 6 -0.000049403 0.000071544 -0.000007900 22 6 0.000063416 -0.000051039 -0.000002517 23 16 -0.000031299 0.000045250 0.000046091 24 6 0.000004632 0.000006092 0.000012330 25 6 0.000009848 0.000013326 0.000004739 26 1 -0.000006157 -0.000001736 -0.000003795 27 1 -0.000005545 -0.000001733 -0.000008128 28 1 -0.000012950 -0.000007592 0.000004541 29 1 -0.000006932 -0.000009368 0.000007256 30 1 0.000003227 0.000001292 -0.000003162 31 1 0.000008825 0.000004493 -0.000009447 32 1 -0.000003174 0.000003291 -0.000013087 33 1 -0.000008890 0.000002569 0.000008949 34 1 -0.000002421 -0.000004227 0.000011063 35 1 0.000005195 -0.000020185 0.000001724 36 1 -0.000010233 -0.000008520 -0.000000241 37 1 -0.000001866 -0.000004794 -0.000004336 38 1 -0.000014453 -0.000003973 -0.000007997 39 1 -0.000004092 0.000000113 0.000000001 40 1 -0.000006834 -0.000001907 -0.000011895 41 1 0.000003413 0.000007683 -0.000015580 42 1 0.000004393 0.000003058 -0.000023565 43 1 0.000002980 0.000000885 -0.000016188 44 1 0.000009899 -0.000000074 -0.000007542 45 1 -0.000021988 0.000000281 -0.000016890 46 1 0.000000677 0.000013720 0.000009037 47 1 -0.000008012 0.000001965 0.000015315 48 1 -0.000001165 -0.000000702 0.000010385 49 1 0.000003480 0.000003273 0.000006193 50 1 0.000007669 -0.000000459 0.000009893 51 1 0.000011491 0.000011165 0.000001709 52 1 0.000010703 0.000004601 0.000008005 53 1 0.000011322 0.000007047 0.000000813 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071544 RMS 0.000015712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048200 RMS 0.000009885 Search for a local minimum. Step number 17 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -5.24D-06 DEPred=-4.29D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 2.18D-02 DXNew= 4.2712D-01 6.5501D-02 Trust test= 1.22D+00 RLast= 2.18D-02 DXMaxT set to 2.54D-01 ITU= 1 1 1 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00232 0.00238 0.00290 0.00372 0.00416 Eigenvalues --- 0.00564 0.00658 0.00728 0.00856 0.01173 Eigenvalues --- 0.01269 0.01556 0.01769 0.02042 0.02066 Eigenvalues --- 0.02401 0.02514 0.02907 0.02997 0.03578 Eigenvalues --- 0.03734 0.03965 0.04117 0.04139 0.04230 Eigenvalues --- 0.04287 0.04406 0.04517 0.04733 0.04792 Eigenvalues --- 0.04864 0.04881 0.05022 0.05078 0.05152 Eigenvalues --- 0.05238 0.05251 0.05362 0.05497 0.05550 Eigenvalues --- 0.05604 0.05638 0.05652 0.05778 0.05805 Eigenvalues --- 0.05935 0.06057 0.06304 0.06582 0.06693 Eigenvalues --- 0.06733 0.07098 0.07185 0.07288 0.07698 Eigenvalues --- 0.08064 0.08104 0.08225 0.08314 0.08329 Eigenvalues --- 0.08445 0.08901 0.09360 0.09598 0.09698 Eigenvalues --- 0.10068 0.10182 0.10595 0.10707 0.10967 Eigenvalues --- 0.11060 0.11175 0.11732 0.12024 0.12448 Eigenvalues --- 0.12595 0.14670 0.15386 0.15676 0.15801 Eigenvalues --- 0.15962 0.15978 0.16001 0.16007 0.16013 Eigenvalues --- 0.16044 0.16057 0.16221 0.16771 0.17714 Eigenvalues --- 0.18370 0.19864 0.20264 0.20545 0.20922 Eigenvalues --- 0.21138 0.21526 0.23425 0.24108 0.24478 Eigenvalues --- 0.24923 0.25084 0.25336 0.25646 0.26479 Eigenvalues --- 0.26604 0.26895 0.27050 0.27473 0.27550 Eigenvalues --- 0.27788 0.28435 0.28762 0.28875 0.29332 Eigenvalues --- 0.29761 0.30018 0.30387 0.30817 0.32015 Eigenvalues --- 0.33473 0.33606 0.33703 0.33807 0.33839 Eigenvalues --- 0.33848 0.33938 0.33996 0.34005 0.34038 Eigenvalues --- 0.34051 0.34057 0.34069 0.34081 0.34110 Eigenvalues --- 0.34149 0.34166 0.34196 0.34288 0.34291 Eigenvalues --- 0.34315 0.34338 0.34385 0.34488 0.34557 Eigenvalues --- 0.34704 0.34901 0.35125 0.35433 0.36169 Eigenvalues --- 0.43127 0.54413 0.86075 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-1.56375117D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.87866 0.32735 -0.07047 -0.13895 0.00341 Iteration 1 RMS(Cart)= 0.00208949 RMS(Int)= 0.00000802 Iteration 2 RMS(Cart)= 0.00000531 RMS(Int)= 0.00000733 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000733 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94534 0.00001 0.00000 0.00004 0.00004 2.94538 R2 2.93737 0.00000 -0.00004 0.00004 0.00000 2.93737 R3 2.06563 0.00000 0.00002 -0.00002 0.00000 2.06563 R4 2.06420 0.00000 -0.00001 0.00002 0.00001 2.06421 R5 2.86496 0.00000 0.00002 -0.00001 0.00001 2.86497 R6 2.05964 0.00000 0.00000 -0.00001 0.00000 2.05964 R7 2.07057 0.00000 -0.00001 0.00002 0.00000 2.07057 R8 2.97283 0.00001 -0.00003 0.00005 0.00002 2.97284 R9 2.96225 0.00002 0.00000 0.00005 0.00004 2.96230 R10 2.07193 0.00000 0.00001 0.00000 0.00000 2.07193 R11 2.89023 0.00001 0.00002 0.00001 0.00003 2.89026 R12 2.53247 -0.00001 0.00002 -0.00004 -0.00002 2.53245 R13 2.92648 0.00000 0.00000 0.00001 0.00001 2.92649 R14 2.89830 0.00000 -0.00002 0.00000 -0.00002 2.89827 R15 2.92279 0.00000 -0.00002 -0.00002 -0.00004 2.92275 R16 2.06630 0.00000 0.00001 -0.00001 0.00000 2.06630 R17 2.07070 0.00000 0.00000 0.00000 0.00000 2.07069 R18 2.31749 0.00001 0.00000 0.00000 0.00000 2.31749 R19 2.95011 0.00001 -0.00004 0.00003 -0.00001 2.95010 R20 2.05204 0.00000 0.00001 -0.00002 -0.00001 2.05203 R21 2.83100 0.00000 0.00003 -0.00001 0.00002 2.83103 R22 2.97914 0.00000 -0.00006 0.00006 0.00000 2.97914 R23 2.06184 0.00000 -0.00004 0.00002 -0.00002 2.06182 R24 2.06694 0.00000 0.00007 -0.00003 0.00004 2.06698 R25 2.99154 0.00000 -0.00007 0.00000 -0.00007 2.99147 R26 2.96358 -0.00002 -0.00021 0.00011 -0.00009 2.96349 R27 2.06644 0.00000 0.00001 -0.00001 0.00000 2.06643 R28 2.91130 -0.00001 -0.00003 -0.00001 -0.00004 2.91126 R29 2.94782 -0.00001 -0.00002 0.00001 -0.00001 2.94781 R30 2.92008 -0.00003 -0.00006 0.00003 -0.00002 2.92006 R31 3.53079 -0.00001 -0.00064 0.00024 -0.00041 3.53038 R32 3.59636 -0.00003 0.00020 -0.00014 0.00005 3.59641 R33 2.89946 0.00001 0.00001 0.00005 0.00006 2.89953 R34 2.06699 0.00001 0.00001 0.00000 0.00002 2.06700 R35 2.07108 0.00000 -0.00003 0.00000 -0.00004 2.07104 R36 2.90719 0.00000 -0.00002 0.00001 -0.00001 2.90718 R37 2.06832 0.00001 0.00001 0.00000 0.00001 2.06833 R38 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R39 2.05656 0.00000 -0.00001 0.00001 0.00001 2.05656 R40 2.07019 0.00000 0.00001 -0.00001 0.00000 2.07019 R41 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R42 2.05647 0.00001 0.00000 0.00000 0.00000 2.05647 R43 2.06154 0.00000 0.00003 -0.00002 0.00001 2.06155 R44 3.45181 -0.00002 -0.00012 0.00000 -0.00012 3.45169 R45 2.87595 -0.00003 0.00008 -0.00008 0.00002 2.87596 R46 2.06663 0.00000 -0.00001 0.00000 0.00000 2.06663 R47 2.06617 0.00002 0.00001 0.00001 0.00002 2.06618 R48 3.47757 0.00001 0.00035 0.00012 0.00048 3.47805 R49 2.06391 -0.00001 -0.00004 0.00000 -0.00004 2.06387 R50 2.06696 0.00000 -0.00001 -0.00002 -0.00003 2.06693 R51 2.06262 0.00000 0.00000 -0.00001 -0.00001 2.06262 R52 2.06980 0.00000 0.00001 0.00000 0.00000 2.06980 R53 2.06901 0.00000 -0.00001 0.00000 -0.00001 2.06901 R54 2.05566 0.00000 -0.00001 0.00000 0.00000 2.05566 R55 2.07087 0.00000 0.00000 0.00000 0.00001 2.07088 R56 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 1.83146 0.00000 0.00001 0.00001 0.00003 1.83149 A2 1.93931 0.00000 0.00002 -0.00002 -0.00001 1.93930 A3 1.95946 0.00000 -0.00002 0.00002 0.00000 1.95946 A4 1.92582 0.00000 0.00002 -0.00002 -0.00001 1.92582 A5 1.94831 0.00000 -0.00002 0.00003 0.00001 1.94832 A6 1.86104 0.00000 0.00000 -0.00002 -0.00002 1.86102 A7 1.79279 -0.00001 0.00001 -0.00003 -0.00002 1.79277 A8 1.97845 0.00001 -0.00001 0.00002 0.00002 1.97847 A9 1.93661 0.00000 -0.00001 0.00006 0.00005 1.93666 A10 1.98496 0.00000 0.00004 -0.00009 -0.00006 1.98490 A11 1.92415 0.00000 -0.00002 0.00003 0.00001 1.92416 A12 1.84886 0.00000 -0.00001 0.00001 0.00000 1.84885 A13 1.79782 0.00000 -0.00002 0.00004 0.00002 1.79784 A14 1.97680 -0.00001 -0.00001 0.00000 -0.00001 1.97679 A15 1.92709 0.00000 -0.00002 0.00006 0.00004 1.92713 A16 2.00021 0.00001 0.00006 -0.00006 -0.00001 2.00020 A17 1.92494 -0.00001 0.00000 -0.00001 -0.00001 1.92493 A18 1.83886 0.00000 -0.00001 -0.00002 -0.00003 1.83882 A19 1.85166 0.00001 0.00001 -0.00001 0.00000 1.85166 A20 2.20710 -0.00002 -0.00004 -0.00005 -0.00009 2.20701 A21 2.16133 0.00001 0.00002 0.00006 0.00008 2.16140 A22 1.66392 -0.00001 0.00003 -0.00001 0.00002 1.66394 A23 1.92356 0.00000 -0.00007 0.00005 -0.00003 1.92353 A24 2.00079 0.00000 0.00001 -0.00004 -0.00003 2.00076 A25 1.96911 0.00001 0.00004 0.00000 0.00004 1.96915 A26 2.03780 0.00001 0.00004 0.00003 0.00007 2.03786 A27 1.86502 -0.00001 -0.00004 -0.00002 -0.00006 1.86496 A28 2.13337 0.00000 -0.00002 0.00001 -0.00001 2.13337 A29 1.87980 0.00000 0.00001 0.00004 0.00005 1.87985 A30 1.87196 0.00000 -0.00001 -0.00007 -0.00007 1.87189 A31 1.80021 0.00000 0.00003 0.00000 0.00002 1.80023 A32 1.89520 0.00000 0.00000 -0.00001 -0.00001 1.89519 A33 1.86797 0.00000 -0.00002 0.00004 0.00002 1.86799 A34 2.06264 0.00001 0.00002 0.00000 0.00002 2.06266 A35 2.16782 -0.00001 0.00000 -0.00001 -0.00001 2.16780 A36 2.02783 0.00001 0.00000 0.00000 0.00000 2.02783 A37 2.06325 0.00000 0.00002 0.00000 0.00002 2.06328 A38 2.20389 -0.00001 -0.00008 0.00001 -0.00008 2.20381 A39 2.00619 0.00000 0.00004 0.00000 0.00004 2.00623 A40 1.97775 0.00000 -0.00002 0.00001 -0.00001 1.97774 A41 1.92931 -0.00001 -0.00004 0.00000 -0.00005 1.92927 A42 1.90947 0.00000 -0.00002 -0.00005 -0.00007 1.90940 A43 1.92152 0.00000 -0.00001 0.00007 0.00006 1.92158 A44 1.86138 0.00000 0.00006 -0.00002 0.00004 1.86142 A45 1.85941 0.00000 0.00004 -0.00001 0.00003 1.85944 A46 1.97366 0.00001 0.00015 -0.00003 0.00011 1.97377 A47 1.89346 0.00000 -0.00015 0.00014 -0.00001 1.89345 A48 1.87221 0.00000 -0.00003 -0.00001 -0.00004 1.87218 A49 1.96197 -0.00001 0.00002 0.00003 0.00006 1.96203 A50 1.86735 0.00000 0.00003 -0.00009 -0.00006 1.86729 A51 1.89137 0.00000 -0.00003 -0.00005 -0.00008 1.89130 A52 1.90036 -0.00001 -0.00002 0.00003 0.00001 1.90037 A53 2.03361 0.00000 0.00001 0.00004 0.00005 2.03366 A54 1.73951 0.00001 0.00010 0.00000 0.00010 1.73960 A55 1.92042 0.00001 0.00007 -0.00002 0.00005 1.92046 A56 1.97350 0.00000 -0.00018 0.00007 -0.00010 1.97339 A57 1.89217 -0.00002 0.00000 -0.00011 -0.00011 1.89207 A58 1.93165 0.00002 0.00001 0.00006 0.00006 1.93172 A59 1.95325 0.00000 0.00025 -0.00004 0.00021 1.95346 A60 1.92301 -0.00002 -0.00052 0.00006 -0.00044 1.92257 A61 1.93670 -0.00003 -0.00004 -0.00014 -0.00017 1.93653 A62 1.88861 0.00001 0.00057 0.00008 0.00066 1.88927 A63 1.82694 0.00003 -0.00029 -0.00002 -0.00034 1.82660 A64 1.97620 -0.00001 -0.00013 0.00009 -0.00003 1.97617 A65 1.91203 -0.00001 0.00013 0.00000 0.00013 1.91216 A66 1.88816 0.00001 0.00005 -0.00006 -0.00001 1.88816 A67 1.92751 0.00001 -0.00008 -0.00007 -0.00015 1.92736 A68 1.90654 0.00000 0.00010 0.00002 0.00012 1.90666 A69 1.84860 0.00000 -0.00008 0.00001 -0.00007 1.84853 A70 1.96149 0.00000 -0.00005 0.00006 0.00001 1.96150 A71 1.90938 0.00000 0.00003 -0.00004 -0.00001 1.90937 A72 1.89945 0.00000 0.00004 -0.00003 0.00000 1.89945 A73 1.92929 0.00000 -0.00002 -0.00002 -0.00003 1.92926 A74 1.90626 0.00000 -0.00001 0.00002 0.00001 1.90627 A75 1.85466 0.00000 0.00003 0.00000 0.00003 1.85469 A76 1.95846 -0.00002 -0.00005 -0.00007 -0.00012 1.95834 A77 1.92210 0.00001 -0.00001 0.00007 0.00006 1.92217 A78 1.91868 0.00000 0.00003 -0.00005 -0.00002 1.91865 A79 1.89058 0.00001 0.00002 0.00007 0.00009 1.89067 A80 1.90780 0.00000 0.00001 -0.00001 0.00000 1.90780 A81 1.86357 0.00000 0.00001 -0.00001 -0.00001 1.86357 A82 1.90902 0.00000 0.00003 -0.00003 0.00001 1.90903 A83 1.96422 -0.00001 -0.00003 -0.00005 -0.00007 1.96414 A84 1.93236 0.00000 -0.00004 0.00001 -0.00003 1.93233 A85 1.86738 0.00000 0.00005 0.00002 0.00006 1.86745 A86 1.88270 0.00001 -0.00001 0.00003 0.00002 1.88272 A87 1.90534 0.00001 0.00000 0.00002 0.00002 1.90536 A88 1.66192 -0.00005 -0.00113 -0.00013 -0.00132 1.66059 A89 1.87512 0.00002 0.00005 -0.00005 -0.00001 1.87512 A90 1.87382 -0.00002 0.00016 0.00005 0.00022 1.87404 A91 1.92298 0.00001 -0.00011 0.00009 -0.00002 1.92296 A92 1.94980 -0.00001 -0.00002 0.00006 0.00005 1.94985 A93 1.94441 0.00000 0.00001 -0.00008 -0.00008 1.94433 A94 1.89645 0.00000 -0.00008 -0.00007 -0.00015 1.89630 A95 1.89702 -0.00001 0.00023 -0.00012 0.00009 1.89711 A96 1.93269 0.00000 -0.00013 0.00004 -0.00007 1.93262 A97 1.94491 0.00001 -0.00009 0.00014 0.00005 1.94496 A98 1.90465 0.00001 -0.00035 -0.00012 -0.00047 1.90418 A99 1.87858 -0.00001 0.00029 0.00000 0.00031 1.87889 A100 1.90483 0.00000 0.00005 0.00004 0.00009 1.90492 A101 1.73370 -0.00003 -0.00043 0.00000 -0.00052 1.73319 A102 1.99081 0.00000 0.00001 0.00000 0.00002 1.99083 A103 1.91862 0.00000 0.00003 -0.00003 0.00000 1.91862 A104 1.91537 0.00000 -0.00002 0.00000 -0.00002 1.91535 A105 1.87639 0.00000 -0.00002 0.00002 0.00000 1.87639 A106 1.87686 0.00000 0.00000 0.00001 0.00000 1.87686 A107 1.88226 0.00000 0.00000 0.00000 0.00000 1.88226 A108 1.97793 0.00000 0.00003 -0.00003 0.00000 1.97793 A109 1.92183 0.00000 0.00001 0.00000 0.00001 1.92184 A110 1.91076 0.00000 -0.00002 -0.00002 -0.00003 1.91073 A111 1.89137 0.00000 -0.00003 0.00005 0.00002 1.89139 A112 1.88442 0.00000 0.00001 0.00000 0.00000 1.88443 A113 1.87436 0.00000 0.00000 0.00000 0.00000 1.87435 D1 -0.03705 0.00000 0.00018 -0.00031 -0.00013 -0.03718 D2 -2.18644 0.00000 0.00013 -0.00019 -0.00006 -2.18650 D3 2.01890 0.00000 0.00015 -0.00026 -0.00011 2.01880 D4 -2.11840 0.00000 0.00014 -0.00028 -0.00014 -2.11854 D5 2.01540 0.00000 0.00010 -0.00016 -0.00006 2.01533 D6 -0.06244 0.00000 0.00012 -0.00023 -0.00011 -0.06255 D7 2.08232 0.00000 0.00015 -0.00025 -0.00010 2.08222 D8 -0.06707 0.00000 0.00010 -0.00013 -0.00003 -0.06710 D9 -2.14491 0.00000 0.00013 -0.00020 -0.00008 -2.14499 D10 -0.50914 0.00000 -0.00014 0.00027 0.00013 -0.50900 D11 1.66139 0.00000 -0.00009 0.00022 0.00013 1.66153 D12 -2.56441 0.00000 -0.00012 0.00024 0.00011 -2.56430 D13 1.58122 0.00000 -0.00010 0.00024 0.00014 1.58136 D14 -2.53143 0.00000 -0.00006 0.00019 0.00014 -2.53129 D15 -0.47405 0.00000 -0.00009 0.00020 0.00012 -0.47393 D16 -2.63580 0.00000 -0.00011 0.00022 0.00011 -2.63569 D17 -0.46527 0.00000 -0.00006 0.00017 0.00011 -0.46516 D18 1.59211 0.00000 -0.00009 0.00018 0.00009 1.59220 D19 0.59830 0.00000 -0.00017 0.00026 0.00009 0.59839 D20 -2.17700 0.00000 -0.00012 0.00023 0.00012 -2.17689 D21 2.74333 0.00000 -0.00015 0.00021 0.00006 2.74339 D22 -0.03197 0.00000 -0.00010 0.00019 0.00009 -0.03188 D23 -1.46644 0.00000 -0.00016 0.00019 0.00003 -1.46641 D24 2.04144 0.00000 -0.00011 0.00016 0.00006 2.04150 D25 0.83097 0.00000 0.00005 -0.00013 -0.00008 0.83089 D26 -1.20603 -0.00001 0.00001 -0.00014 -0.00012 -1.20616 D27 2.97254 0.00001 0.00011 -0.00012 0.00000 2.97254 D28 -1.32411 0.00000 0.00004 -0.00012 -0.00008 -1.32419 D29 2.92207 0.00000 0.00001 -0.00013 -0.00012 2.92195 D30 0.81746 0.00001 0.00011 -0.00011 0.00000 0.81746 D31 2.88775 0.00000 0.00001 -0.00004 -0.00003 2.88773 D32 0.85075 0.00000 -0.00002 -0.00005 -0.00007 0.85068 D33 -1.25386 0.00001 0.00008 -0.00003 0.00005 -1.25381 D34 -1.40497 0.00001 0.00006 0.00013 0.00019 -1.40478 D35 2.80278 0.00000 0.00003 0.00009 0.00011 2.80290 D36 0.79742 0.00000 0.00004 0.00005 0.00010 0.79752 D37 0.65094 0.00001 0.00007 0.00014 0.00020 0.65115 D38 -1.42449 0.00000 0.00003 0.00010 0.00013 -1.42436 D39 2.85334 0.00000 0.00005 0.00007 0.00011 2.85345 D40 2.77013 0.00001 0.00010 0.00007 0.00017 2.77030 D41 0.69470 0.00000 0.00006 0.00003 0.00009 0.69479 D42 -1.31066 0.00000 0.00008 -0.00001 0.00007 -1.31059 D43 -0.88942 0.00000 0.00007 -0.00009 -0.00001 -0.88943 D44 1.11017 0.00000 0.00002 -0.00004 -0.00002 1.11014 D45 -3.00236 0.00000 0.00003 -0.00005 -0.00001 -3.00237 D46 1.89803 -0.00001 0.00001 -0.00009 -0.00008 1.89794 D47 -2.38557 0.00000 -0.00005 -0.00005 -0.00009 -2.38567 D48 -0.21492 -0.00001 -0.00003 -0.00005 -0.00009 -0.21500 D49 3.02348 0.00000 -0.00022 0.00017 -0.00005 3.02343 D50 0.04051 0.00000 -0.00009 0.00013 0.00005 0.04056 D51 0.30904 0.00000 -0.00015 0.00016 0.00001 0.30905 D52 -2.67393 0.00000 -0.00002 0.00013 0.00010 -2.67383 D53 0.96001 0.00000 -0.00027 0.00015 -0.00012 0.95989 D54 -1.14877 0.00000 -0.00028 0.00015 -0.00013 -1.14890 D55 3.06701 0.00000 -0.00028 0.00016 -0.00012 3.06689 D56 -0.87633 0.00000 -0.00028 0.00014 -0.00014 -0.87647 D57 -2.98511 0.00000 -0.00029 0.00013 -0.00016 -2.98527 D58 1.23067 0.00000 -0.00029 0.00015 -0.00014 1.23053 D59 -3.13889 0.00000 -0.00033 0.00012 -0.00021 -3.13910 D60 1.03552 0.00000 -0.00034 0.00012 -0.00022 1.03529 D61 -1.03189 0.00000 -0.00034 0.00013 -0.00021 -1.03210 D62 -0.95200 0.00000 0.00009 0.00013 0.00022 -0.95178 D63 -3.07359 0.00000 0.00010 0.00008 0.00018 -3.07341 D64 1.15270 0.00000 0.00011 0.00009 0.00020 1.15290 D65 0.97189 0.00000 0.00016 0.00010 0.00026 0.97216 D66 -1.14970 0.00000 0.00017 0.00006 0.00023 -1.14947 D67 3.07659 0.00000 0.00018 0.00007 0.00024 3.07683 D68 -3.08864 0.00000 0.00021 0.00011 0.00032 -3.08832 D69 1.07295 0.00000 0.00022 0.00006 0.00028 1.07323 D70 -0.98394 0.00000 0.00023 0.00007 0.00030 -0.98365 D71 -1.72708 0.00000 -0.00004 -0.00007 -0.00011 -1.72719 D72 1.66197 0.00000 -0.00012 -0.00004 -0.00015 1.66182 D73 0.38640 0.00000 -0.00002 -0.00001 -0.00003 0.38637 D74 -2.50774 0.00000 -0.00009 0.00002 -0.00007 -2.50781 D75 2.36410 0.00000 -0.00002 0.00003 0.00001 2.36411 D76 -0.53004 0.00000 -0.00009 0.00006 -0.00003 -0.53007 D77 -2.42684 0.00000 0.00003 0.00007 0.00010 -2.42674 D78 -0.24313 0.00002 0.00011 0.00010 0.00020 -0.24292 D79 1.78670 0.00000 0.00019 -0.00002 0.00016 1.78686 D80 0.95774 0.00000 -0.00004 0.00010 0.00005 0.95779 D81 3.14144 0.00002 0.00004 0.00013 0.00016 -3.14158 D82 -1.11191 0.00000 0.00011 0.00001 0.00012 -1.11179 D83 1.85246 0.00000 -0.00020 0.00016 -0.00004 1.85242 D84 -0.31398 0.00000 -0.00013 0.00005 -0.00008 -0.31406 D85 -2.35630 0.00000 -0.00015 0.00010 -0.00005 -2.35635 D86 -1.13501 0.00000 -0.00007 0.00012 0.00005 -1.13497 D87 2.98173 0.00000 -0.00001 0.00002 0.00001 2.98174 D88 0.93941 0.00000 -0.00002 0.00006 0.00004 0.93945 D89 -0.87120 0.00000 0.00009 -0.00007 0.00003 -0.87117 D90 -3.06011 0.00000 0.00007 -0.00019 -0.00012 -3.06023 D91 1.18340 0.00000 0.00020 -0.00021 -0.00001 1.18339 D92 1.29947 -0.00001 0.00001 0.00000 0.00001 1.29948 D93 -0.88944 0.00000 -0.00001 -0.00013 -0.00014 -0.88958 D94 -2.92911 0.00000 0.00012 -0.00015 -0.00003 -2.92914 D95 -2.97313 0.00000 0.00008 0.00001 0.00009 -2.97303 D96 1.12115 0.00000 0.00007 -0.00012 -0.00005 1.12109 D97 -0.91853 0.00000 0.00019 -0.00013 0.00006 -0.91847 D98 1.04490 0.00000 -0.00003 -0.00004 -0.00007 1.04484 D99 -1.20353 -0.00001 -0.00008 -0.00010 -0.00017 -1.20370 D100 2.96112 0.00001 -0.00001 0.00001 0.00000 2.96112 D101 -3.08677 0.00000 -0.00010 0.00015 0.00005 -3.08672 D102 0.94798 -0.00001 -0.00015 0.00009 -0.00005 0.94792 D103 -1.17056 0.00001 -0.00008 0.00020 0.00012 -1.17044 D104 -1.01253 -0.00001 -0.00010 0.00005 -0.00005 -1.01258 D105 3.02222 -0.00001 -0.00015 -0.00001 -0.00015 3.02206 D106 0.90368 0.00001 -0.00008 0.00010 0.00002 0.90370 D107 1.27768 0.00002 0.00006 0.00031 0.00038 1.27805 D108 -2.83548 -0.00002 0.00021 0.00014 0.00036 -2.83512 D109 -0.81044 0.00001 -0.00032 0.00013 -0.00020 -0.81064 D110 -0.91807 0.00001 -0.00003 0.00023 0.00020 -0.91788 D111 1.25195 -0.00002 0.00011 0.00006 0.00018 1.25214 D112 -3.00619 0.00000 -0.00042 0.00005 -0.00038 -3.00657 D113 -2.97818 0.00002 -0.00006 0.00035 0.00029 -2.97789 D114 -0.80815 -0.00002 0.00008 0.00018 0.00028 -0.80787 D115 1.21689 0.00000 -0.00045 0.00018 -0.00029 1.21660 D116 -3.13109 -0.00001 0.00008 -0.00026 -0.00018 -3.13128 D117 -1.02360 0.00000 0.00006 -0.00016 -0.00010 -1.02370 D118 1.02506 0.00000 0.00008 -0.00017 -0.00009 1.02497 D119 -0.95757 0.00000 0.00012 -0.00021 -0.00009 -0.95766 D120 1.14992 0.00000 0.00010 -0.00011 -0.00001 1.14991 D121 -3.08461 0.00000 0.00012 -0.00012 0.00000 -3.08460 D122 1.20885 -0.00001 -0.00006 -0.00020 -0.00026 1.20859 D123 -2.96684 0.00000 -0.00007 -0.00011 -0.00018 -2.96702 D124 -0.91818 0.00000 -0.00005 -0.00011 -0.00017 -0.91835 D125 -0.91078 0.00000 0.00047 0.00054 0.00101 -0.90976 D126 -2.98386 0.00000 0.00041 0.00056 0.00098 -2.98289 D127 1.16160 0.00000 0.00046 0.00056 0.00102 1.16262 D128 -2.92539 0.00000 0.00051 0.00048 0.00099 -2.92440 D129 1.28471 0.00000 0.00045 0.00051 0.00095 1.28566 D130 -0.85301 0.00000 0.00049 0.00051 0.00100 -0.85202 D131 1.22340 0.00000 0.00054 0.00054 0.00108 1.22447 D132 -0.84969 0.00000 0.00048 0.00056 0.00104 -0.84865 D133 -2.98741 0.00000 0.00052 0.00056 0.00108 -2.98633 D134 0.90631 -0.00001 0.00024 -0.00040 -0.00016 0.90615 D135 3.06626 -0.00001 0.00015 -0.00042 -0.00027 3.06599 D136 -1.20941 -0.00001 0.00016 -0.00044 -0.00028 -1.20969 D137 -1.27314 0.00001 -0.00006 -0.00029 -0.00036 -1.27350 D138 0.88682 0.00001 -0.00015 -0.00031 -0.00047 0.88635 D139 2.89433 0.00001 -0.00015 -0.00032 -0.00048 2.89385 D140 3.01498 -0.00002 -0.00002 -0.00024 -0.00025 3.01474 D141 -1.10825 -0.00002 -0.00011 -0.00026 -0.00036 -1.10861 D142 0.89926 -0.00002 -0.00011 -0.00028 -0.00037 0.89889 D143 2.68078 0.00002 0.00394 0.00013 0.00407 2.68485 D144 -1.43519 0.00002 0.00412 0.00007 0.00418 -1.43101 D145 0.59820 0.00003 0.00461 0.00009 0.00469 0.60289 D146 -2.32637 -0.00003 -0.00524 0.00009 -0.00515 -2.33153 D147 1.84278 -0.00005 -0.00530 -0.00007 -0.00538 1.83740 D148 -0.22356 -0.00003 -0.00538 0.00006 -0.00533 -0.22889 D149 -0.93314 0.00000 -0.00029 0.00023 -0.00005 -0.93319 D150 1.21683 0.00000 -0.00033 0.00023 -0.00010 1.21674 D151 -3.04685 0.00000 -0.00026 0.00019 -0.00007 -3.04692 D152 -3.08459 0.00001 -0.00031 0.00022 -0.00009 -3.08468 D153 -0.93461 0.00000 -0.00035 0.00021 -0.00014 -0.93475 D154 1.08489 0.00001 -0.00028 0.00017 -0.00011 1.08478 D155 1.17219 0.00000 -0.00023 0.00023 0.00000 1.17219 D156 -2.96102 0.00000 -0.00027 0.00023 -0.00004 -2.96106 D157 -0.94152 0.00000 -0.00020 0.00019 -0.00001 -0.94153 D158 0.96076 0.00001 0.00011 0.00005 0.00016 0.96093 D159 -1.16484 0.00000 0.00014 -0.00004 0.00010 -1.16474 D160 3.09399 0.00000 0.00012 -0.00007 0.00005 3.09405 D161 -1.17801 0.00001 0.00013 0.00007 0.00020 -1.17782 D162 2.97957 0.00000 0.00016 -0.00003 0.00013 2.97970 D163 0.95521 0.00000 0.00014 -0.00005 0.00009 0.95530 D164 3.07056 0.00000 0.00011 0.00006 0.00017 3.07073 D165 0.94496 0.00000 0.00014 -0.00003 0.00011 0.94507 D166 -1.07940 0.00000 0.00012 -0.00005 0.00007 -1.07933 D167 -0.88028 -0.00004 -0.00217 -0.00029 -0.00244 -0.88272 D168 -2.97991 -0.00003 -0.00226 -0.00036 -0.00261 -2.98253 D169 1.24089 -0.00002 -0.00220 -0.00036 -0.00255 1.23834 D170 0.80036 0.00003 -0.00137 0.00036 -0.00102 0.79935 D171 -1.29168 0.00003 -0.00101 0.00056 -0.00045 -1.29213 D172 2.86772 0.00002 -0.00092 0.00038 -0.00056 2.86716 D173 2.85114 0.00001 -0.00116 0.00043 -0.00073 2.85041 D174 0.75910 0.00001 -0.00080 0.00063 -0.00016 0.75893 D175 -1.36469 0.00000 -0.00071 0.00045 -0.00027 -1.36496 D176 -1.30734 0.00001 -0.00127 0.00033 -0.00094 -1.30828 D177 2.88380 0.00000 -0.00091 0.00053 -0.00038 2.88342 D178 0.76001 -0.00001 -0.00082 0.00034 -0.00048 0.75953 D179 -0.33805 0.00001 0.00432 -0.00023 0.00407 -0.33398 D180 1.77135 0.00001 0.00409 -0.00032 0.00376 1.77511 D181 -2.44678 0.00001 0.00412 -0.00034 0.00378 -2.44300 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.013641 0.001800 NO RMS Displacement 0.002090 0.001200 NO Predicted change in Energy=-5.317723D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287228 0.332462 1.798330 2 6 0 2.520116 -1.018961 1.677844 3 6 0 3.648448 0.719778 0.336951 4 6 0 2.469774 -1.241711 0.179068 5 6 0 3.776991 -0.675733 -0.377794 6 6 0 2.612069 1.695982 -0.318982 7 6 0 1.274691 1.199384 -0.916429 8 8 0 1.207343 1.037110 -2.130143 9 6 0 1.369948 -1.444580 -0.559267 10 1 0 1.475747 -1.478403 -1.639460 11 6 0 -0.043389 -1.444963 -0.062447 12 6 0 -0.849942 -0.154557 -0.474346 13 6 0 -0.081772 1.189529 -0.143757 14 6 0 -2.264595 -0.216135 0.199636 15 6 0 -2.159159 0.061795 1.716004 16 6 0 -1.394353 1.351111 2.043126 17 6 0 -0.006116 1.392744 1.381477 18 6 0 -0.752506 2.448133 -0.775705 19 1 0 -0.983446 -0.187719 -1.559169 20 16 0 -3.475155 0.953062 -0.611342 21 6 0 -4.961016 -0.004354 -0.151030 22 6 0 -4.720989 -1.447878 -0.569108 23 16 0 -3.029604 -1.942465 -0.038010 24 6 0 5.026807 -1.429149 0.140455 25 6 0 3.903025 -0.602841 -1.904568 26 1 0 4.194926 0.218012 2.396506 27 1 0 2.688495 1.106456 2.283756 28 1 0 1.538873 -1.002625 2.151988 29 1 0 3.075216 -1.829419 2.163202 30 1 0 4.606853 1.251520 0.307962 31 1 0 3.101208 2.177337 -1.170246 32 1 0 2.396853 2.481713 0.413823 33 1 0 -0.068315 -1.572817 1.020820 34 1 0 -0.578251 -2.298373 -0.489078 35 1 0 -3.161242 0.090846 2.153506 36 1 0 -1.651047 -0.788465 2.185027 37 1 0 -1.991669 2.215703 1.737098 38 1 0 -1.278375 1.427429 3.129985 39 1 0 0.611247 0.618207 1.832388 40 1 0 0.474126 2.351156 1.607156 41 1 0 -0.067332 3.300627 -0.702899 42 1 0 -1.669997 2.732851 -0.264430 43 1 0 -0.968076 2.281132 -1.832000 44 1 0 -5.810077 0.434948 -0.682160 45 1 0 -5.142431 0.074685 0.924292 46 1 0 -4.800789 -1.554795 -1.653082 47 1 0 -5.431316 -2.126668 -0.088467 48 1 0 5.055565 -1.550453 1.224803 49 1 0 5.935099 -0.893290 -0.155387 50 1 0 5.066993 -2.428721 -0.304498 51 1 0 3.098484 -0.043501 -2.376984 52 1 0 3.917817 -1.612598 -2.330110 53 1 0 4.850710 -0.121537 -2.170320 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997745 0.1479704 0.1412628 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 2529.2255375381 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 = 2529.1441107816 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 -0.000310 0.000051 -0.000006 Ang= -0.04 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= 26569728. Iteration 1 A*A^-1 deviation from unit magnitude is 4.77D-15 for 2962. Iteration 1 A*A^-1 deviation from orthogonality is 2.11D-15 for 2245 1605. Iteration 1 A^-1*A deviation from unit magnitude is 4.77D-15 for 2962. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 2398 1475. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88278111 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010528 0.000002082 0.000000731 2 6 0.000003267 -0.000005576 -0.000001693 3 6 -0.000000348 -0.000001770 -0.000004903 4 6 -0.000000989 0.000009384 0.000009315 5 6 0.000000963 -0.000002445 0.000002301 6 6 0.000007553 -0.000004219 -0.000008622 7 6 0.000006316 0.000004866 -0.000011745 8 8 0.000011838 0.000001190 0.000002602 9 6 0.000002747 -0.000002430 0.000005960 10 1 0.000008286 0.000000443 0.000009598 11 6 0.000007571 -0.000007384 0.000005103 12 6 0.000000686 0.000001845 0.000000719 13 6 -0.000008854 0.000000156 -0.000006618 14 6 -0.000052109 0.000004919 -0.000001480 15 6 -0.000011331 -0.000001801 0.000008551 16 6 -0.000008879 -0.000000099 -0.000005706 17 6 0.000000200 -0.000002974 -0.000010456 18 6 0.000008893 0.000007994 -0.000006942 19 1 0.000004376 -0.000001100 0.000004420 20 16 0.000025028 -0.000008948 -0.000020470 21 6 -0.000008159 -0.000006140 0.000032067 22 6 0.000012945 -0.000024142 -0.000000284 23 16 0.000021349 0.000032182 0.000003252 24 6 0.000002946 0.000000709 0.000006839 25 6 0.000012159 0.000005613 0.000003323 26 1 -0.000008900 -0.000000727 -0.000003940 27 1 -0.000010631 -0.000001133 -0.000004847 28 1 -0.000005306 -0.000002447 0.000001772 29 1 -0.000004181 -0.000004379 0.000008483 30 1 0.000001785 0.000001642 -0.000006940 31 1 0.000007463 0.000007057 -0.000009904 32 1 0.000002172 0.000003188 -0.000010127 33 1 -0.000001495 -0.000006838 0.000002868 34 1 -0.000002128 -0.000001412 0.000010734 35 1 -0.000009940 0.000008733 -0.000006902 36 1 -0.000014463 -0.000002033 0.000005324 37 1 -0.000009989 -0.000000576 -0.000014746 38 1 -0.000015795 -0.000007223 -0.000008601 39 1 -0.000005664 -0.000005354 -0.000004011 40 1 -0.000004819 -0.000000288 -0.000014093 41 1 0.000005332 0.000001878 -0.000013138 42 1 -0.000001133 0.000000810 -0.000005304 43 1 0.000009255 0.000007848 -0.000004381 44 1 -0.000001397 -0.000005754 -0.000006358 45 1 -0.000004444 -0.000010622 0.000009042 46 1 -0.000003612 0.000004473 0.000011833 47 1 -0.000003364 -0.000002350 0.000013467 48 1 -0.000000968 -0.000000805 0.000006488 49 1 0.000004882 0.000001159 0.000004103 50 1 0.000003822 0.000000122 0.000010360 51 1 0.000010850 0.000004499 0.000002419 52 1 0.000013533 0.000003182 0.000008383 53 1 0.000013208 0.000004993 0.000002153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052109 RMS 0.000009311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000031606 RMS 0.000005442 Search for a local minimum. Step number 18 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -1.23D-06 DEPred=-5.32D-07 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 1.50D-02 DXNew= 4.2712D-01 4.4987D-02 Trust test= 2.31D+00 RLast= 1.50D-02 DXMaxT set to 2.54D-01 ITU= 1 1 1 1 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00232 0.00247 0.00291 0.00364 0.00467 Eigenvalues --- 0.00565 0.00659 0.00722 0.00853 0.01248 Eigenvalues --- 0.01264 0.01544 0.01760 0.02045 0.02072 Eigenvalues --- 0.02407 0.02500 0.02885 0.02993 0.03585 Eigenvalues --- 0.03732 0.03975 0.04121 0.04138 0.04228 Eigenvalues --- 0.04292 0.04401 0.04538 0.04757 0.04796 Eigenvalues --- 0.04869 0.04892 0.05030 0.05077 0.05155 Eigenvalues --- 0.05233 0.05250 0.05361 0.05503 0.05549 Eigenvalues --- 0.05604 0.05640 0.05654 0.05750 0.05806 Eigenvalues --- 0.05927 0.06066 0.06293 0.06587 0.06729 Eigenvalues --- 0.06779 0.07098 0.07181 0.07270 0.07706 Eigenvalues --- 0.08061 0.08109 0.08206 0.08314 0.08323 Eigenvalues --- 0.08446 0.08894 0.09310 0.09586 0.09692 Eigenvalues --- 0.10070 0.10194 0.10594 0.10706 0.10957 Eigenvalues --- 0.11046 0.11181 0.11711 0.12029 0.12472 Eigenvalues --- 0.12670 0.14757 0.15389 0.15675 0.15786 Eigenvalues --- 0.15950 0.15978 0.16001 0.16007 0.16018 Eigenvalues --- 0.16047 0.16058 0.16222 0.16759 0.17756 Eigenvalues --- 0.18347 0.19786 0.20252 0.20537 0.20934 Eigenvalues --- 0.21110 0.21538 0.23441 0.24091 0.24481 Eigenvalues --- 0.24919 0.25173 0.25293 0.25771 0.26440 Eigenvalues --- 0.26640 0.26862 0.27060 0.27472 0.27566 Eigenvalues --- 0.27744 0.28454 0.28776 0.28867 0.29331 Eigenvalues --- 0.29753 0.30021 0.30357 0.30898 0.32024 Eigenvalues --- 0.33475 0.33610 0.33717 0.33813 0.33838 Eigenvalues --- 0.33846 0.33940 0.33998 0.34004 0.34038 Eigenvalues --- 0.34052 0.34057 0.34069 0.34085 0.34109 Eigenvalues --- 0.34147 0.34166 0.34196 0.34283 0.34289 Eigenvalues --- 0.34319 0.34336 0.34384 0.34493 0.34558 Eigenvalues --- 0.34702 0.34892 0.35125 0.35519 0.36210 Eigenvalues --- 0.43447 0.54435 0.86077 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-3.84357980D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.61989 0.35979 0.04725 -0.01890 -0.00802 Iteration 1 RMS(Cart)= 0.00076559 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94538 -0.00001 -0.00001 0.00000 -0.00002 2.94536 R2 2.93737 0.00000 0.00000 -0.00001 -0.00001 2.93735 R3 2.06563 0.00000 0.00000 0.00000 0.00001 2.06563 R4 2.06421 0.00000 0.00000 0.00000 0.00000 2.06420 R5 2.86497 0.00000 0.00000 0.00001 0.00001 2.86497 R6 2.05964 0.00000 0.00000 0.00000 0.00000 2.05965 R7 2.07057 0.00000 0.00000 0.00000 -0.00001 2.07056 R8 2.97284 0.00000 -0.00001 0.00000 0.00000 2.97284 R9 2.96230 0.00000 -0.00002 0.00003 0.00001 2.96231 R10 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R11 2.89026 0.00000 -0.00001 0.00001 0.00001 2.89026 R12 2.53245 0.00000 0.00001 0.00000 0.00000 2.53246 R13 2.92649 0.00000 0.00000 0.00000 0.00000 2.92649 R14 2.89827 0.00000 0.00001 0.00000 0.00000 2.89828 R15 2.92275 0.00000 0.00002 -0.00001 0.00000 2.92275 R16 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R17 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R18 2.31749 0.00001 0.00000 0.00001 0.00001 2.31750 R19 2.95010 0.00000 0.00001 -0.00001 0.00000 2.95010 R20 2.05203 0.00000 0.00000 0.00000 0.00001 2.05204 R21 2.83103 0.00000 -0.00001 0.00000 -0.00001 2.83102 R22 2.97914 -0.00001 -0.00001 -0.00002 -0.00003 2.97912 R23 2.06182 0.00000 0.00000 0.00001 0.00001 2.06184 R24 2.06698 0.00000 -0.00001 0.00000 -0.00001 2.06698 R25 2.99147 0.00000 0.00002 0.00000 0.00002 2.99149 R26 2.96349 -0.00001 0.00002 -0.00002 -0.00001 2.96348 R27 2.06643 0.00000 0.00000 0.00000 0.00000 2.06644 R28 2.91126 0.00001 0.00001 0.00001 0.00002 2.91128 R29 2.94781 0.00001 0.00000 0.00002 0.00002 2.94782 R30 2.92006 0.00001 0.00001 -0.00002 -0.00001 2.92005 R31 3.53038 0.00003 0.00011 0.00009 0.00020 3.53058 R32 3.59641 -0.00003 -0.00001 -0.00012 -0.00013 3.59628 R33 2.89953 0.00000 -0.00002 0.00001 -0.00001 2.89952 R34 2.06700 0.00000 -0.00001 0.00001 0.00000 2.06700 R35 2.07104 0.00000 0.00001 0.00001 0.00002 2.07106 R36 2.90718 0.00000 0.00000 0.00000 0.00000 2.90718 R37 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R38 2.07055 0.00000 0.00000 0.00000 0.00000 2.07055 R39 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R40 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R41 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R42 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R43 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R44 3.45169 0.00000 0.00004 -0.00003 0.00000 3.45170 R45 2.87596 0.00000 0.00000 -0.00006 -0.00006 2.87591 R46 2.06663 0.00000 0.00000 0.00001 0.00001 2.06664 R47 2.06618 -0.00001 -0.00001 0.00000 -0.00001 2.06618 R48 3.47805 0.00002 -0.00016 0.00007 -0.00009 3.47797 R49 2.06387 0.00000 0.00001 0.00000 0.00001 2.06388 R50 2.06693 0.00000 0.00001 -0.00001 0.00000 2.06693 R51 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R52 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R53 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R54 2.05566 0.00000 0.00000 -0.00001 0.00000 2.05565 R55 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R56 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 1.83149 0.00000 -0.00001 0.00000 0.00000 1.83148 A2 1.93930 0.00000 0.00001 0.00000 0.00001 1.93931 A3 1.95946 0.00000 0.00000 -0.00001 -0.00001 1.95945 A4 1.92582 0.00000 0.00001 0.00001 0.00002 1.92583 A5 1.94832 0.00000 -0.00001 0.00000 -0.00001 1.94831 A6 1.86102 0.00000 0.00001 0.00000 0.00000 1.86102 A7 1.79277 0.00000 0.00002 0.00000 0.00001 1.79278 A8 1.97847 0.00000 -0.00001 0.00001 0.00000 1.97847 A9 1.93666 0.00000 -0.00002 0.00001 -0.00002 1.93664 A10 1.98490 0.00000 0.00002 0.00000 0.00003 1.98493 A11 1.92416 0.00000 -0.00001 -0.00002 -0.00003 1.92414 A12 1.84885 0.00000 0.00000 0.00000 0.00000 1.84885 A13 1.79784 0.00000 -0.00001 0.00000 -0.00001 1.79783 A14 1.97679 0.00000 0.00000 -0.00001 -0.00001 1.97678 A15 1.92713 0.00000 -0.00002 0.00001 -0.00001 1.92712 A16 2.00020 0.00000 0.00001 0.00001 0.00002 2.00022 A17 1.92493 0.00000 0.00000 -0.00001 0.00000 1.92493 A18 1.83882 0.00000 0.00001 0.00000 0.00001 1.83883 A19 1.85166 0.00000 0.00001 0.00002 0.00003 1.85169 A20 2.20701 0.00001 0.00003 -0.00005 -0.00002 2.20699 A21 2.16140 -0.00001 -0.00004 0.00002 -0.00002 2.16139 A22 1.66394 0.00000 0.00000 -0.00001 -0.00001 1.66393 A23 1.92353 0.00000 0.00001 0.00000 0.00000 1.92353 A24 2.00076 0.00000 0.00001 -0.00001 0.00000 2.00076 A25 1.96915 0.00000 -0.00001 0.00004 0.00003 1.96918 A26 2.03786 0.00000 -0.00003 0.00004 0.00001 2.03787 A27 1.86496 0.00000 0.00002 -0.00005 -0.00003 1.86493 A28 2.13337 0.00000 0.00000 0.00001 0.00001 2.13338 A29 1.87985 0.00000 -0.00002 -0.00001 -0.00003 1.87982 A30 1.87189 0.00000 0.00003 -0.00001 0.00002 1.87191 A31 1.80023 0.00000 -0.00001 0.00001 0.00000 1.80023 A32 1.89519 0.00000 0.00000 0.00001 0.00001 1.89520 A33 1.86799 0.00000 -0.00001 -0.00001 -0.00001 1.86798 A34 2.06266 -0.00001 -0.00001 -0.00001 -0.00001 2.06265 A35 2.16780 0.00002 0.00001 0.00003 0.00003 2.16784 A36 2.02783 -0.00001 0.00000 -0.00002 -0.00002 2.02781 A37 2.06328 -0.00001 -0.00001 0.00001 0.00000 2.06327 A38 2.20381 0.00002 0.00002 0.00000 0.00002 2.20383 A39 2.00623 -0.00001 -0.00001 -0.00001 -0.00002 2.00621 A40 1.97774 0.00000 0.00000 -0.00001 -0.00001 1.97772 A41 1.92927 0.00001 0.00001 0.00002 0.00003 1.92930 A42 1.90940 0.00000 0.00003 -0.00002 0.00001 1.90941 A43 1.92158 0.00000 -0.00002 0.00000 -0.00002 1.92156 A44 1.86142 0.00000 -0.00001 0.00002 0.00001 1.86143 A45 1.85944 0.00000 -0.00001 -0.00001 -0.00001 1.85943 A46 1.97377 0.00000 -0.00003 0.00000 -0.00003 1.97375 A47 1.89345 -0.00001 -0.00002 -0.00003 -0.00005 1.89340 A48 1.87218 0.00000 0.00001 0.00000 0.00002 1.87220 A49 1.96203 0.00001 -0.00002 0.00004 0.00002 1.96205 A50 1.86729 0.00000 0.00003 0.00001 0.00004 1.86733 A51 1.89130 0.00000 0.00003 -0.00003 0.00000 1.89129 A52 1.90037 0.00000 0.00000 -0.00003 -0.00003 1.90034 A53 2.03366 0.00001 -0.00002 0.00004 0.00003 2.03369 A54 1.73960 -0.00001 -0.00003 -0.00003 -0.00006 1.73955 A55 1.92046 -0.00001 -0.00002 0.00001 -0.00001 1.92046 A56 1.97339 0.00000 0.00003 0.00002 0.00004 1.97344 A57 1.89207 0.00001 0.00003 -0.00002 0.00002 1.89208 A58 1.93172 -0.00001 -0.00002 -0.00002 -0.00004 1.93168 A59 1.95346 0.00000 -0.00006 -0.00003 -0.00010 1.95337 A60 1.92257 0.00000 0.00013 -0.00004 0.00009 1.92266 A61 1.93653 0.00001 0.00006 -0.00002 0.00005 1.93658 A62 1.88927 0.00000 -0.00021 0.00006 -0.00015 1.88912 A63 1.82660 -0.00001 0.00011 0.00005 0.00015 1.82675 A64 1.97617 0.00001 0.00001 0.00002 0.00003 1.97620 A65 1.91216 0.00001 -0.00004 0.00003 -0.00001 1.91215 A66 1.88816 -0.00001 0.00000 -0.00001 0.00000 1.88815 A67 1.92736 -0.00001 0.00005 -0.00006 -0.00001 1.92735 A68 1.90666 0.00000 -0.00004 0.00001 -0.00003 1.90662 A69 1.84853 0.00000 0.00002 0.00002 0.00004 1.84857 A70 1.96150 -0.00001 -0.00001 0.00003 0.00002 1.96152 A71 1.90937 0.00000 0.00001 0.00000 0.00001 1.90938 A72 1.89945 0.00000 0.00000 -0.00004 -0.00003 1.89942 A73 1.92926 0.00000 0.00001 0.00001 0.00002 1.92928 A74 1.90627 0.00000 0.00000 0.00000 0.00000 1.90627 A75 1.85469 0.00000 -0.00001 -0.00001 -0.00002 1.85467 A76 1.95834 0.00001 0.00003 0.00001 0.00004 1.95838 A77 1.92217 0.00000 -0.00002 -0.00001 -0.00003 1.92214 A78 1.91865 0.00000 0.00001 0.00002 0.00003 1.91869 A79 1.89067 -0.00001 -0.00003 -0.00001 -0.00004 1.89063 A80 1.90780 0.00000 0.00000 -0.00001 0.00000 1.90780 A81 1.86357 0.00000 0.00001 -0.00001 -0.00001 1.86356 A82 1.90903 0.00000 0.00000 0.00000 0.00000 1.90904 A83 1.96414 0.00000 0.00002 0.00001 0.00003 1.96418 A84 1.93233 0.00000 0.00001 -0.00001 0.00000 1.93233 A85 1.86745 0.00000 -0.00002 0.00000 -0.00002 1.86743 A86 1.88272 0.00000 -0.00001 0.00000 -0.00001 1.88271 A87 1.90536 0.00000 -0.00001 0.00000 -0.00001 1.90535 A88 1.66059 0.00001 0.00042 -0.00008 0.00034 1.66093 A89 1.87512 0.00000 0.00001 0.00001 0.00001 1.87513 A90 1.87404 0.00001 -0.00007 0.00003 -0.00004 1.87400 A91 1.92296 0.00000 0.00000 0.00004 0.00004 1.92300 A92 1.94985 0.00000 -0.00002 0.00003 0.00001 1.94986 A93 1.94433 -0.00001 0.00003 -0.00006 -0.00003 1.94430 A94 1.89630 0.00000 0.00005 -0.00004 0.00001 1.89631 A95 1.89711 0.00000 -0.00002 -0.00009 -0.00011 1.89700 A96 1.93262 0.00001 0.00002 0.00006 0.00008 1.93270 A97 1.94496 0.00000 -0.00003 0.00005 0.00002 1.94499 A98 1.90418 -0.00001 0.00015 -0.00005 0.00011 1.90429 A99 1.87889 0.00000 -0.00010 -0.00001 -0.00011 1.87878 A100 1.90492 0.00000 -0.00003 0.00003 0.00000 1.90492 A101 1.73319 0.00001 0.00016 -0.00001 0.00015 1.73333 A102 1.99083 0.00000 0.00000 0.00001 0.00000 1.99084 A103 1.91862 0.00000 0.00000 0.00000 0.00000 1.91862 A104 1.91535 0.00000 0.00001 -0.00001 0.00000 1.91535 A105 1.87639 0.00000 0.00000 0.00000 0.00000 1.87639 A106 1.87686 0.00000 0.00000 0.00000 0.00000 1.87686 A107 1.88226 0.00000 0.00000 0.00000 0.00000 1.88225 A108 1.97793 0.00000 0.00000 0.00001 0.00001 1.97794 A109 1.92184 0.00000 0.00000 0.00000 0.00000 1.92184 A110 1.91073 0.00000 0.00001 0.00000 0.00001 1.91073 A111 1.89139 0.00000 -0.00001 0.00000 -0.00001 1.89138 A112 1.88443 0.00000 0.00000 -0.00001 -0.00001 1.88442 A113 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 D1 -0.03718 0.00000 0.00009 0.00009 0.00018 -0.03701 D2 -2.18650 0.00000 0.00005 0.00008 0.00013 -2.18637 D3 2.01880 0.00000 0.00008 0.00007 0.00015 2.01894 D4 -2.11854 0.00000 0.00009 0.00007 0.00016 -2.11838 D5 2.01533 0.00000 0.00005 0.00006 0.00011 2.01544 D6 -0.06255 0.00000 0.00007 0.00005 0.00012 -0.06243 D7 2.08222 0.00000 0.00007 0.00008 0.00016 2.08237 D8 -0.06710 0.00000 0.00004 0.00007 0.00011 -0.06699 D9 -2.14499 0.00000 0.00006 0.00007 0.00012 -2.14486 D10 -0.50900 0.00000 -0.00007 -0.00007 -0.00015 -0.50915 D11 1.66153 0.00000 -0.00007 -0.00007 -0.00013 1.66139 D12 -2.56430 0.00000 -0.00007 -0.00007 -0.00013 -2.56443 D13 1.58136 0.00000 -0.00007 -0.00006 -0.00013 1.58123 D14 -2.53129 0.00000 -0.00006 -0.00006 -0.00012 -2.53141 D15 -0.47393 0.00000 -0.00006 -0.00006 -0.00012 -0.47405 D16 -2.63569 0.00000 -0.00006 -0.00006 -0.00012 -2.63581 D17 -0.46516 0.00000 -0.00005 -0.00006 -0.00011 -0.46527 D18 1.59220 0.00000 -0.00005 -0.00006 -0.00011 1.59209 D19 0.59839 0.00000 -0.00008 -0.00007 -0.00015 0.59824 D20 -2.17689 0.00000 -0.00008 -0.00005 -0.00013 -2.17702 D21 2.74339 0.00000 -0.00006 -0.00006 -0.00012 2.74327 D22 -0.03188 0.00000 -0.00006 -0.00004 -0.00010 -0.03198 D23 -1.46641 0.00000 -0.00005 -0.00007 -0.00013 -1.46654 D24 2.04150 0.00000 -0.00005 -0.00005 -0.00011 2.04139 D25 0.83089 0.00000 0.00003 0.00002 0.00005 0.83094 D26 -1.20616 0.00000 0.00003 -0.00001 0.00002 -1.20614 D27 2.97254 0.00000 0.00000 0.00006 0.00005 2.97259 D28 -1.32419 0.00000 0.00002 0.00003 0.00005 -1.32414 D29 2.92195 0.00000 0.00003 0.00000 0.00002 2.92198 D30 0.81746 0.00000 -0.00001 0.00007 0.00006 0.81752 D31 2.88773 0.00000 0.00000 0.00002 0.00003 2.88776 D32 0.85068 0.00000 0.00001 -0.00001 0.00000 0.85068 D33 -1.25381 0.00000 -0.00003 0.00006 0.00004 -1.25377 D34 -1.40478 -0.00001 -0.00009 -0.00003 -0.00012 -1.40490 D35 2.80290 0.00000 -0.00006 -0.00003 -0.00009 2.80280 D36 0.79752 0.00000 -0.00005 -0.00002 -0.00007 0.79744 D37 0.65115 0.00000 -0.00009 -0.00003 -0.00012 0.65103 D38 -1.42436 0.00000 -0.00006 -0.00004 -0.00010 -1.42446 D39 2.85345 0.00000 -0.00006 -0.00002 -0.00008 2.85337 D40 2.77030 0.00000 -0.00007 -0.00003 -0.00011 2.77019 D41 0.69479 0.00000 -0.00005 -0.00004 -0.00009 0.69471 D42 -1.31059 0.00000 -0.00004 -0.00002 -0.00006 -1.31065 D43 -0.88943 0.00000 0.00004 0.00003 0.00007 -0.88936 D44 1.11014 0.00000 0.00004 0.00003 0.00008 1.11022 D45 -3.00237 0.00000 0.00004 0.00003 0.00007 -3.00230 D46 1.89794 0.00000 0.00005 -0.00001 0.00005 1.89799 D47 -2.38567 0.00000 0.00006 0.00000 0.00006 -2.38561 D48 -0.21500 0.00000 0.00006 -0.00001 0.00005 -0.21495 D49 3.02343 0.00000 0.00000 -0.00002 -0.00001 3.02342 D50 0.04056 0.00000 -0.00001 -0.00001 -0.00002 0.04054 D51 0.30905 0.00000 -0.00001 0.00001 0.00000 0.30905 D52 -2.67383 0.00000 -0.00003 0.00002 -0.00001 -2.67383 D53 0.95989 0.00000 0.00002 -0.00017 -0.00015 0.95974 D54 -1.14890 0.00000 0.00002 -0.00017 -0.00015 -1.14905 D55 3.06689 0.00000 0.00002 -0.00016 -0.00015 3.06674 D56 -0.87647 0.00000 0.00001 -0.00017 -0.00016 -0.87663 D57 -2.98527 0.00000 0.00002 -0.00017 -0.00016 -2.98542 D58 1.23053 0.00000 0.00001 -0.00017 -0.00015 1.23037 D59 -3.13910 0.00000 0.00004 -0.00021 -0.00017 -3.13927 D60 1.03529 0.00000 0.00005 -0.00022 -0.00017 1.03512 D61 -1.03210 0.00000 0.00004 -0.00021 -0.00017 -1.03227 D62 -0.95178 0.00000 -0.00007 0.00007 0.00000 -0.95178 D63 -3.07341 0.00000 -0.00006 0.00006 0.00001 -3.07341 D64 1.15290 0.00000 -0.00006 0.00007 0.00000 1.15290 D65 0.97216 0.00000 -0.00008 0.00008 -0.00001 0.97215 D66 -1.14947 0.00000 -0.00007 0.00007 0.00000 -1.14947 D67 3.07683 0.00000 -0.00008 0.00008 0.00000 3.07683 D68 -3.08832 0.00000 -0.00010 0.00012 0.00002 -3.08831 D69 1.07323 0.00000 -0.00008 0.00011 0.00003 1.07326 D70 -0.98365 0.00000 -0.00009 0.00011 0.00002 -0.98362 D71 -1.72719 0.00000 0.00004 0.00006 0.00010 -1.72709 D72 1.66182 0.00000 0.00004 0.00007 0.00010 1.66192 D73 0.38637 0.00000 0.00001 0.00006 0.00007 0.38644 D74 -2.50781 0.00000 0.00001 0.00006 0.00007 -2.50774 D75 2.36411 0.00000 0.00000 0.00006 0.00005 2.36416 D76 -0.53007 0.00000 -0.00001 0.00006 0.00006 -0.53001 D77 -2.42674 0.00000 -0.00002 0.00002 -0.00001 -2.42675 D78 -0.24292 0.00000 -0.00006 0.00004 -0.00002 -0.24294 D79 1.78686 0.00000 -0.00004 0.00002 -0.00002 1.78684 D80 0.95779 0.00000 -0.00003 0.00002 0.00000 0.95779 D81 -3.14158 0.00000 -0.00006 0.00005 -0.00001 3.14159 D82 -1.11179 0.00000 -0.00004 0.00003 -0.00002 -1.11181 D83 1.85242 0.00000 -0.00001 0.00006 0.00005 1.85246 D84 -0.31406 0.00000 0.00001 0.00005 0.00006 -0.31400 D85 -2.35635 0.00000 0.00000 0.00006 0.00005 -2.35630 D86 -1.13497 0.00000 -0.00003 0.00007 0.00004 -1.13492 D87 2.98174 0.00000 -0.00001 0.00006 0.00005 2.98180 D88 0.93945 0.00000 -0.00002 0.00007 0.00005 0.93950 D89 -0.87117 0.00000 -0.00002 -0.00010 -0.00012 -0.87130 D90 -3.06023 -0.00001 0.00004 -0.00013 -0.00009 -3.06032 D91 1.18339 0.00000 0.00001 -0.00008 -0.00007 1.18332 D92 1.29948 0.00000 -0.00002 -0.00008 -0.00011 1.29937 D93 -0.88958 0.00000 0.00004 -0.00011 -0.00008 -0.88965 D94 -2.92914 0.00000 0.00000 -0.00006 -0.00006 -2.92920 D95 -2.97303 0.00000 -0.00005 -0.00008 -0.00013 -2.97316 D96 1.12109 0.00000 0.00001 -0.00011 -0.00010 1.12100 D97 -0.91847 0.00000 -0.00002 -0.00006 -0.00008 -0.91855 D98 1.04484 0.00001 0.00005 0.00002 0.00007 1.04491 D99 -1.20370 0.00000 0.00008 -0.00002 0.00006 -1.20364 D100 2.96112 0.00000 0.00003 -0.00002 0.00001 2.96114 D101 -3.08672 0.00000 -0.00001 0.00001 0.00000 -3.08672 D102 0.94792 0.00000 0.00002 -0.00003 -0.00001 0.94792 D103 -1.17044 -0.00001 -0.00003 -0.00003 -0.00006 -1.17049 D104 -1.01258 0.00000 0.00003 0.00001 0.00004 -1.01255 D105 3.02206 0.00000 0.00006 -0.00004 0.00003 3.02209 D106 0.90370 -0.00001 0.00001 -0.00004 -0.00002 0.90368 D107 1.27805 0.00000 -0.00013 0.00001 -0.00012 1.27793 D108 -2.83512 0.00001 -0.00011 -0.00005 -0.00016 -2.83527 D109 -0.81064 0.00000 0.00006 -0.00003 0.00003 -0.81061 D110 -0.91788 0.00000 -0.00007 0.00000 -0.00006 -0.91794 D111 1.25214 0.00001 -0.00004 -0.00006 -0.00010 1.25204 D112 -3.00657 0.00000 0.00013 -0.00004 0.00009 -3.00648 D113 -2.97789 -0.00001 -0.00011 -0.00002 -0.00012 -2.97801 D114 -0.80787 0.00001 -0.00009 -0.00007 -0.00016 -0.80803 D115 1.21660 -0.00001 0.00009 -0.00006 0.00003 1.21663 D116 -3.13128 0.00000 0.00004 0.00008 0.00012 -3.13115 D117 -1.02370 0.00000 0.00001 0.00007 0.00009 -1.02362 D118 1.02497 0.00000 0.00001 0.00007 0.00008 1.02505 D119 -0.95766 0.00000 0.00002 0.00009 0.00010 -0.95756 D120 1.14991 0.00000 -0.00001 0.00008 0.00007 1.14997 D121 -3.08460 0.00000 -0.00001 0.00007 0.00006 -3.08454 D122 1.20859 0.00001 0.00006 0.00011 0.00017 1.20876 D123 -2.96702 0.00000 0.00003 0.00010 0.00013 -2.96689 D124 -0.91835 0.00000 0.00003 0.00009 0.00012 -0.91822 D125 -0.90976 0.00000 -0.00033 -0.00020 -0.00053 -0.91029 D126 -2.98289 -0.00001 -0.00032 -0.00021 -0.00053 -2.98341 D127 1.16262 -0.00001 -0.00033 -0.00021 -0.00054 1.16209 D128 -2.92440 0.00000 -0.00033 -0.00016 -0.00049 -2.92489 D129 1.28566 0.00000 -0.00031 -0.00017 -0.00048 1.28518 D130 -0.85202 0.00000 -0.00033 -0.00017 -0.00049 -0.85251 D131 1.22447 0.00000 -0.00035 -0.00018 -0.00052 1.22395 D132 -0.84865 0.00000 -0.00033 -0.00019 -0.00052 -0.84917 D133 -2.98633 0.00000 -0.00035 -0.00018 -0.00053 -2.98686 D134 0.90615 0.00000 0.00006 -0.00002 0.00004 0.90619 D135 3.06599 0.00000 0.00010 -0.00006 0.00003 3.06603 D136 -1.20969 0.00000 0.00010 -0.00003 0.00007 -1.20962 D137 -1.27350 0.00000 0.00011 0.00005 0.00016 -1.27334 D138 0.88635 0.00000 0.00014 0.00001 0.00015 0.88650 D139 2.89385 0.00000 0.00015 0.00004 0.00019 2.89403 D140 3.01474 0.00000 0.00006 -0.00003 0.00003 3.01477 D141 -1.10861 0.00000 0.00010 -0.00008 0.00003 -1.10858 D142 0.89889 0.00000 0.00011 -0.00004 0.00006 0.89896 D143 2.68485 -0.00002 -0.00127 -0.00009 -0.00135 2.68350 D144 -1.43101 -0.00002 -0.00129 -0.00015 -0.00144 -1.43245 D145 0.60289 -0.00001 -0.00145 -0.00005 -0.00150 0.60139 D146 -2.33153 0.00002 0.00158 0.00018 0.00176 -2.32977 D147 1.83740 0.00003 0.00166 0.00018 0.00184 1.83925 D148 -0.22889 0.00001 0.00163 0.00015 0.00178 -0.22711 D149 -0.93319 0.00000 0.00000 0.00003 0.00004 -0.93316 D150 1.21674 0.00000 0.00002 0.00007 0.00009 1.21682 D151 -3.04692 0.00000 0.00001 0.00004 0.00005 -3.04686 D152 -3.08468 -0.00001 0.00002 0.00003 0.00004 -3.08464 D153 -0.93475 0.00000 0.00003 0.00006 0.00009 -0.93466 D154 1.08478 -0.00001 0.00002 0.00003 0.00006 1.08484 D155 1.17219 0.00000 -0.00001 0.00004 0.00003 1.17222 D156 -2.96106 0.00000 0.00000 0.00007 0.00007 -2.96099 D157 -0.94153 0.00000 -0.00001 0.00004 0.00004 -0.94149 D158 0.96093 0.00000 -0.00003 -0.00008 -0.00012 0.96081 D159 -1.16474 0.00000 -0.00001 -0.00007 -0.00008 -1.16482 D160 3.09405 0.00000 0.00000 -0.00005 -0.00005 3.09399 D161 -1.17782 0.00000 -0.00004 -0.00011 -0.00016 -1.17797 D162 2.97970 0.00000 -0.00002 -0.00010 -0.00012 2.97958 D163 0.95530 0.00000 -0.00001 -0.00008 -0.00009 0.95521 D164 3.07073 -0.00001 -0.00004 -0.00011 -0.00015 3.07058 D165 0.94507 0.00000 -0.00001 -0.00010 -0.00011 0.94495 D166 -1.07933 0.00000 0.00000 -0.00008 -0.00008 -1.07942 D167 -0.88272 0.00002 0.00077 -0.00011 0.00066 -0.88206 D168 -2.98253 0.00001 0.00083 -0.00016 0.00066 -2.98186 D169 1.23834 0.00001 0.00081 -0.00015 0.00066 1.23899 D170 0.79935 -0.00001 0.00029 0.00024 0.00052 0.79987 D171 -1.29213 0.00000 0.00010 0.00031 0.00041 -1.29172 D172 2.86716 -0.00001 0.00014 0.00020 0.00034 2.86750 D173 2.85041 0.00000 0.00019 0.00029 0.00049 2.85090 D174 0.75893 0.00001 0.00000 0.00037 0.00037 0.75931 D175 -1.36496 0.00000 0.00005 0.00026 0.00031 -1.36465 D176 -1.30828 -0.00001 0.00027 0.00022 0.00048 -1.30780 D177 2.88342 0.00000 0.00008 0.00030 0.00037 2.88379 D178 0.75953 0.00000 0.00012 0.00018 0.00030 0.75983 D179 -0.33398 0.00000 -0.00124 -0.00021 -0.00145 -0.33543 D180 1.77511 0.00000 -0.00113 -0.00022 -0.00135 1.77375 D181 -2.44300 0.00000 -0.00114 -0.00022 -0.00136 -2.44436 Item Value Threshold Converged? Maximum Force 0.000032 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.005114 0.001800 NO RMS Displacement 0.000766 0.001200 YES Predicted change in Energy=-1.264289D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287722 0.333164 1.797880 2 6 0 2.520364 -1.018173 1.678134 3 6 0 3.648550 0.719871 0.336251 4 6 0 2.469746 -1.241621 0.179467 5 6 0 3.776864 -0.675943 -0.377940 6 6 0 2.612011 1.695844 -0.319786 7 6 0 1.274513 1.199040 -0.916793 8 8 0 1.206962 1.036276 -2.130435 9 6 0 1.369763 -1.444786 -0.558557 10 1 0 1.475347 -1.479105 -1.638758 11 6 0 -0.043481 -1.444902 -0.061485 12 6 0 -0.850063 -0.154692 -0.473886 13 6 0 -0.081839 1.189528 -0.143921 14 6 0 -2.264630 -0.216025 0.200292 15 6 0 -2.158941 0.062405 1.716543 16 6 0 -1.394111 1.351831 2.043149 17 6 0 -0.005994 1.393336 1.381238 18 6 0 -0.752559 2.447927 -0.776315 19 1 0 -0.983700 -0.188335 -1.558680 20 16 0 -3.475197 0.953089 -0.611039 21 6 0 -4.961303 -0.004903 -0.152713 22 6 0 -4.720213 -1.448296 -0.570520 23 16 0 -3.029696 -1.942390 -0.036369 24 6 0 5.026789 -1.429183 0.140301 25 6 0 3.902558 -0.603691 -1.904775 26 1 0 4.195578 0.218805 2.395841 27 1 0 2.689243 1.107429 2.283182 28 1 0 1.539213 -1.001469 2.152457 29 1 0 3.075426 -1.828495 2.163756 30 1 0 4.606966 1.251567 0.306791 31 1 0 3.100981 2.176898 -1.171318 32 1 0 2.396955 2.481846 0.412777 33 1 0 -0.068250 -1.572205 1.021857 34 1 0 -0.578436 -2.298513 -0.487586 35 1 0 -3.160957 0.091588 2.154193 36 1 0 -1.650703 -0.787690 2.185756 37 1 0 -1.991523 2.216323 1.737031 38 1 0 -1.277935 1.428427 3.129967 39 1 0 0.611478 0.618996 1.832335 40 1 0 0.474224 2.351853 1.606520 41 1 0 -0.067533 3.300536 -0.703454 42 1 0 -1.670254 2.732636 -0.265402 43 1 0 -0.967766 2.280704 -1.832648 44 1 0 -5.809807 0.434134 -0.684962 45 1 0 -5.144189 0.073993 0.922366 46 1 0 -4.798130 -1.555206 -1.654635 47 1 0 -5.431131 -2.127341 -0.091111 48 1 0 5.055901 -1.549907 1.224703 49 1 0 5.935030 -0.893562 -0.156131 50 1 0 5.066747 -2.428998 -0.304127 51 1 0 3.097942 -0.044512 -2.377252 52 1 0 3.917200 -1.613626 -2.329898 53 1 0 4.850207 -0.122547 -2.170948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997342 0.1479711 0.1412656 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 2529.2127223745 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 = 2529.1312983790 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 0.000166 -0.000018 -0.000002 Ang= 0.02 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 26587587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.66D-15 for 2957 1012. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 3.08D-15 for 2955 2311. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88278070 A.U. after 7 cycles NFock= 7 Conv=0.38D-08 -V/T= 2.0067 D1PCM: C-PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003490 -0.000002900 -0.000001562 2 6 -0.000007577 0.000000890 0.000003735 3 6 -0.000000896 0.000003002 -0.000006289 4 6 0.000002743 0.000002385 0.000011539 5 6 0.000004919 0.000001225 -0.000000081 6 6 0.000008368 -0.000001897 -0.000006168 7 6 0.000002998 0.000006481 -0.000004937 8 8 0.000010827 0.000005955 -0.000000999 9 6 0.000001925 0.000000996 0.000006112 10 1 0.000008140 0.000001328 0.000007987 11 6 0.000001550 0.000000216 0.000008466 12 6 0.000002018 0.000003729 0.000003337 13 6 -0.000003227 0.000000967 -0.000002250 14 6 -0.000027756 -0.000004306 -0.000005670 15 6 -0.000005167 -0.000007265 0.000002338 16 6 -0.000007708 -0.000001168 -0.000003372 17 6 -0.000005639 -0.000001445 -0.000007164 18 6 0.000007427 0.000001767 -0.000010591 19 1 0.000006584 0.000002313 0.000002325 20 16 0.000009232 -0.000006387 -0.000007670 21 6 -0.000008543 0.000001374 0.000014667 22 6 0.000013760 -0.000018784 0.000002409 23 16 0.000006493 0.000013862 0.000012098 24 6 0.000001471 -0.000000756 0.000003780 25 6 0.000011240 0.000002086 0.000005078 26 1 -0.000006762 -0.000002818 -0.000002572 27 1 -0.000006444 -0.000001657 -0.000007045 28 1 -0.000008372 -0.000003167 0.000005100 29 1 -0.000007907 -0.000002550 0.000006688 30 1 0.000002910 0.000001497 -0.000005921 31 1 0.000007545 0.000005228 -0.000009718 32 1 0.000000305 0.000002717 -0.000012271 33 1 -0.000004667 -0.000003283 0.000008569 34 1 0.000000448 0.000000882 0.000011587 35 1 -0.000010306 -0.000002703 -0.000001558 36 1 -0.000009183 -0.000005798 0.000002841 37 1 -0.000007644 -0.000002206 -0.000008748 38 1 -0.000014183 -0.000004715 -0.000007923 39 1 -0.000007617 -0.000001039 -0.000004113 40 1 -0.000005601 -0.000000588 -0.000010572 41 1 0.000003284 0.000004578 -0.000014176 42 1 0.000000976 0.000002811 -0.000013966 43 1 0.000007368 0.000003816 -0.000009790 44 1 -0.000000019 -0.000002961 -0.000003833 45 1 -0.000005868 -0.000002827 -0.000000350 46 1 0.000000892 0.000003384 0.000010261 47 1 -0.000004608 -0.000002758 0.000012290 48 1 -0.000001465 -0.000002410 0.000003691 49 1 0.000005391 0.000000752 0.000002465 50 1 0.000004222 0.000000087 0.000011036 51 1 0.000012228 0.000003394 0.000001082 52 1 0.000012460 0.000003932 0.000008767 53 1 0.000012923 0.000004734 0.000001061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027756 RMS 0.000006851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013320 RMS 0.000001935 Search for a local minimum. Step number 19 out of a maximum of 318 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= 4.18D-07 DEPred=-1.26D-07 R=-3.30D+00 Trust test=-3.30D+00 RLast= 5.34D-03 DXMaxT set to 1.27D-01 ITU= -1 1 1 1 1 1 0 -1 1 1 1 -1 1 -1 -1 0 -1 1 0 Eigenvalues --- 0.00234 0.00257 0.00293 0.00354 0.00483 Eigenvalues --- 0.00565 0.00660 0.00739 0.00863 0.01236 Eigenvalues --- 0.01261 0.01550 0.01764 0.02053 0.02072 Eigenvalues --- 0.02414 0.02521 0.02896 0.02997 0.03616 Eigenvalues --- 0.03733 0.03986 0.04127 0.04166 0.04241 Eigenvalues --- 0.04301 0.04401 0.04561 0.04765 0.04796 Eigenvalues --- 0.04875 0.04888 0.05030 0.05073 0.05159 Eigenvalues --- 0.05240 0.05252 0.05368 0.05498 0.05542 Eigenvalues --- 0.05610 0.05638 0.05647 0.05690 0.05847 Eigenvalues --- 0.05936 0.06074 0.06285 0.06616 0.06741 Eigenvalues --- 0.06844 0.07102 0.07174 0.07287 0.07757 Eigenvalues --- 0.08066 0.08126 0.08221 0.08314 0.08332 Eigenvalues --- 0.08452 0.08927 0.09305 0.09619 0.09730 Eigenvalues --- 0.10101 0.10228 0.10618 0.10702 0.10967 Eigenvalues --- 0.11047 0.11179 0.11671 0.12046 0.12475 Eigenvalues --- 0.12632 0.14814 0.15394 0.15694 0.15793 Eigenvalues --- 0.15961 0.15978 0.16001 0.16014 0.16027 Eigenvalues --- 0.16053 0.16062 0.16234 0.16775 0.17808 Eigenvalues --- 0.18344 0.19602 0.20129 0.20576 0.20879 Eigenvalues --- 0.21050 0.21489 0.23381 0.24058 0.24479 Eigenvalues --- 0.24896 0.25037 0.25280 0.25726 0.26495 Eigenvalues --- 0.26724 0.26875 0.27170 0.27487 0.27533 Eigenvalues --- 0.27891 0.28488 0.28783 0.28932 0.29309 Eigenvalues --- 0.29818 0.30029 0.30340 0.30974 0.32030 Eigenvalues --- 0.33481 0.33615 0.33737 0.33815 0.33842 Eigenvalues --- 0.33849 0.33943 0.33999 0.34007 0.34039 Eigenvalues --- 0.34052 0.34059 0.34069 0.34088 0.34109 Eigenvalues --- 0.34150 0.34165 0.34202 0.34289 0.34314 Eigenvalues --- 0.34329 0.34339 0.34408 0.34513 0.34561 Eigenvalues --- 0.34722 0.34901 0.35133 0.35540 0.36256 Eigenvalues --- 0.43765 0.54452 0.86061 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-3.71078356D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.75867 0.16679 0.05276 0.01966 0.00212 Iteration 1 RMS(Cart)= 0.00011640 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94536 0.00000 0.00000 -0.00001 0.00000 2.94536 R2 2.93735 0.00000 0.00000 -0.00001 0.00000 2.93735 R3 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R4 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R5 2.86497 0.00000 0.00000 0.00001 0.00000 2.86498 R6 2.05965 0.00000 0.00000 0.00000 0.00000 2.05964 R7 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R8 2.97284 0.00000 0.00000 0.00000 0.00000 2.97284 R9 2.96231 0.00000 -0.00001 0.00001 0.00000 2.96231 R10 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R11 2.89026 -0.00001 0.00000 -0.00003 -0.00003 2.89023 R12 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R13 2.92649 0.00000 0.00000 0.00000 0.00000 2.92649 R14 2.89828 0.00000 0.00000 0.00001 0.00001 2.89828 R15 2.92275 0.00000 0.00000 -0.00002 -0.00001 2.92274 R16 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R17 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R18 2.31750 0.00000 0.00000 0.00000 0.00000 2.31750 R19 2.95010 0.00000 0.00000 0.00000 0.00000 2.95010 R20 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R21 2.83102 0.00000 0.00000 0.00000 0.00000 2.83102 R22 2.97912 0.00000 0.00001 -0.00001 0.00000 2.97912 R23 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R24 2.06698 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.99149 0.00000 0.00000 -0.00001 -0.00001 2.99148 R26 2.96348 0.00001 0.00001 0.00002 0.00003 2.96351 R27 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R28 2.91128 0.00000 -0.00001 0.00000 0.00000 2.91128 R29 2.94782 0.00000 0.00000 0.00001 0.00001 2.94783 R30 2.92005 0.00000 0.00001 -0.00001 0.00000 2.92004 R31 3.53058 0.00001 0.00000 0.00007 0.00007 3.53065 R32 3.59628 -0.00001 0.00002 -0.00009 -0.00006 3.59622 R33 2.89952 0.00000 0.00000 0.00001 0.00000 2.89952 R34 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R35 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R36 2.90718 0.00000 0.00000 0.00000 0.00000 2.90718 R37 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R38 2.07055 0.00000 0.00000 0.00000 0.00000 2.07056 R39 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R40 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R41 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R42 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R43 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R44 3.45170 0.00000 0.00001 -0.00002 -0.00001 3.45169 R45 2.87591 -0.00001 0.00001 -0.00003 -0.00002 2.87588 R46 2.06664 0.00000 0.00000 0.00001 0.00000 2.06664 R47 2.06618 0.00000 0.00000 0.00000 0.00000 2.06618 R48 3.47797 0.00001 -0.00003 0.00006 0.00003 3.47799 R49 2.06388 0.00000 0.00000 0.00000 0.00000 2.06388 R50 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R51 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R52 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R53 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R54 2.05565 0.00000 0.00000 0.00000 0.00000 2.05566 R55 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R56 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 1.83148 0.00000 0.00000 0.00000 0.00000 1.83148 A2 1.93931 0.00000 0.00000 -0.00001 -0.00001 1.93930 A3 1.95945 0.00000 0.00000 0.00000 0.00001 1.95946 A4 1.92583 0.00000 0.00000 0.00000 -0.00001 1.92583 A5 1.94831 0.00000 0.00000 0.00001 0.00001 1.94832 A6 1.86102 0.00000 0.00000 0.00000 0.00000 1.86102 A7 1.79278 0.00000 0.00000 0.00000 0.00000 1.79278 A8 1.97847 0.00000 0.00000 0.00000 0.00000 1.97847 A9 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 A10 1.98493 0.00000 0.00000 0.00000 -0.00001 1.98493 A11 1.92414 0.00000 0.00000 0.00001 0.00001 1.92415 A12 1.84885 0.00000 0.00000 0.00000 0.00000 1.84885 A13 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A14 1.97678 0.00000 0.00000 0.00000 0.00000 1.97678 A15 1.92712 0.00000 0.00000 0.00000 0.00000 1.92712 A16 2.00022 0.00000 0.00000 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0.00000 1.91074 A111 1.89138 0.00000 0.00000 -0.00001 -0.00001 1.89138 A112 1.88442 0.00000 0.00000 0.00000 0.00001 1.88443 A113 1.87435 0.00000 0.00000 0.00000 0.00000 1.87435 D1 -0.03701 0.00000 -0.00003 -0.00003 -0.00006 -0.03707 D2 -2.18637 0.00000 -0.00002 -0.00003 -0.00005 -2.18642 D3 2.01894 0.00000 -0.00002 -0.00003 -0.00005 2.01889 D4 -2.11838 0.00000 -0.00002 -0.00002 -0.00005 -2.11843 D5 2.01544 0.00000 -0.00002 -0.00002 -0.00004 2.01541 D6 -0.06243 0.00000 -0.00002 -0.00002 -0.00004 -0.06247 D7 2.08237 0.00000 -0.00003 -0.00002 -0.00005 2.08233 D8 -0.06699 0.00000 -0.00002 -0.00001 -0.00004 -0.06702 D9 -2.14486 0.00000 -0.00002 -0.00002 -0.00004 -2.14490 D10 -0.50915 0.00000 0.00002 0.00003 0.00004 -0.50911 D11 1.66139 0.00000 0.00001 0.00003 0.00004 1.66143 D12 -2.56443 0.00000 0.00002 0.00002 0.00004 -2.56439 D13 1.58123 0.00000 0.00002 0.00001 0.00003 1.58126 D14 -2.53141 0.00000 0.00001 0.00002 0.00003 -2.53138 D15 -0.47405 0.00000 0.00002 0.00001 0.00003 -0.47402 D16 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D53 0.95974 0.00000 0.00003 0.00007 0.00010 0.95984 D54 -1.14905 0.00000 0.00003 0.00008 0.00010 -1.14895 D55 3.06674 0.00000 0.00003 0.00007 0.00010 3.06684 D56 -0.87663 0.00000 0.00003 0.00008 0.00011 -0.87652 D57 -2.98542 0.00000 0.00003 0.00008 0.00012 -2.98531 D58 1.23037 0.00000 0.00003 0.00008 0.00011 1.23048 D59 -3.13927 0.00000 0.00004 0.00010 0.00013 -3.13913 D60 1.03512 0.00000 0.00004 0.00010 0.00014 1.03526 D61 -1.03227 0.00000 0.00004 0.00010 0.00013 -1.03213 D62 -0.95178 0.00000 -0.00001 -0.00010 -0.00011 -0.95189 D63 -3.07341 0.00000 -0.00001 -0.00009 -0.00010 -3.07350 D64 1.15290 0.00000 -0.00001 -0.00009 -0.00010 1.15280 D65 0.97215 0.00000 -0.00001 -0.00011 -0.00011 0.97204 D66 -1.14947 0.00000 -0.00001 -0.00009 -0.00010 -1.14958 D67 3.07683 0.00000 -0.00001 -0.00010 -0.00011 3.07672 D68 -3.08831 0.00000 -0.00001 -0.00013 -0.00014 -3.08845 D69 1.07326 0.00000 -0.00002 -0.00012 -0.00013 1.07313 D70 -0.98362 0.00000 -0.00001 -0.00012 -0.00014 -0.98376 D71 -1.72709 0.00000 -0.00002 -0.00001 -0.00003 -1.72712 D72 1.66192 0.00000 -0.00002 0.00001 0.00000 1.66192 D73 0.38644 0.00000 -0.00002 -0.00001 -0.00003 0.38641 D74 -2.50774 0.00000 -0.00001 0.00001 0.00000 -2.50774 D75 2.36416 0.00000 -0.00002 0.00000 -0.00002 2.36414 D76 -0.53001 0.00000 -0.00001 0.00002 0.00001 -0.53000 D77 -2.42675 0.00000 -0.00001 -0.00002 -0.00003 -2.42678 D78 -0.24294 0.00000 -0.00001 -0.00003 -0.00004 -0.24299 D79 1.78684 0.00000 -0.00001 -0.00005 -0.00006 1.78678 D80 0.95779 0.00000 0.00000 0.00000 0.00000 0.95778 D81 3.14159 0.00000 -0.00001 -0.00001 -0.00002 3.14157 D82 -1.11181 0.00000 -0.00001 -0.00003 -0.00003 -1.11185 D83 1.85246 0.00000 0.00000 0.00001 0.00001 1.85247 D84 -0.31400 0.00000 0.00000 0.00001 0.00001 -0.31399 D85 -2.35630 0.00000 0.00000 0.00002 0.00002 -2.35628 D86 -1.13492 0.00000 -0.00001 0.00003 0.00001 -1.13491 D87 2.98180 0.00000 -0.00001 0.00003 0.00001 2.98181 D88 0.93950 0.00000 -0.00001 0.00003 0.00002 0.93952 D89 -0.87130 0.00000 0.00003 -0.00003 0.00000 -0.87130 D90 -3.06032 0.00000 0.00003 -0.00003 0.00001 -3.06031 D91 1.18332 0.00000 0.00002 -0.00003 -0.00001 1.18331 D92 1.29937 0.00000 0.00003 -0.00003 0.00000 1.29937 D93 -0.88965 0.00000 0.00003 -0.00002 0.00001 -0.88964 D94 -2.92920 0.00000 0.00002 -0.00002 -0.00001 -2.92920 D95 -2.97316 0.00000 0.00002 -0.00002 0.00000 -2.97316 D96 1.12100 0.00000 0.00003 -0.00001 0.00001 1.12101 D97 -0.91855 0.00000 0.00001 -0.00001 0.00000 -0.91855 D98 1.04491 0.00000 -0.00002 0.00005 0.00004 1.04495 D99 -1.20364 0.00000 -0.00001 0.00005 0.00004 -1.20360 D100 2.96114 0.00000 0.00000 0.00007 0.00007 2.96121 D101 -3.08672 0.00000 0.00000 0.00004 0.00004 -3.08668 D102 0.94792 0.00000 0.00001 0.00004 0.00005 0.94796 D103 -1.17049 0.00000 0.00001 0.00006 0.00007 -1.17042 D104 -1.01255 0.00000 -0.00001 0.00005 0.00004 -1.01251 D105 3.02209 0.00000 0.00000 0.00004 0.00005 3.02214 D106 0.90368 0.00000 0.00001 0.00007 0.00007 0.90375 D107 1.27793 0.00000 0.00001 -0.00002 -0.00001 1.27793 D108 -2.83527 0.00000 0.00002 -0.00007 -0.00005 -2.83533 D109 -0.81061 0.00000 0.00003 -0.00007 -0.00003 -0.81064 D110 -0.91794 0.00000 0.00001 0.00001 0.00002 -0.91792 D111 1.25204 0.00000 0.00002 -0.00005 -0.00003 1.25201 D112 -3.00648 0.00000 0.00003 -0.00004 -0.00001 -3.00649 D113 -2.97801 0.00000 0.00002 -0.00001 0.00001 -2.97800 D114 -0.80803 0.00000 0.00003 -0.00006 -0.00003 -0.80806 D115 1.21663 0.00000 0.00004 -0.00006 -0.00001 1.21662 D116 -3.13115 0.00000 -0.00003 -0.00003 -0.00006 -3.13122 D117 -1.02362 0.00000 -0.00003 -0.00003 -0.00005 -1.02367 D118 1.02505 0.00000 -0.00002 -0.00002 -0.00005 1.02501 D119 -0.95756 0.00000 -0.00003 -0.00003 -0.00006 -0.95762 D120 1.14997 0.00000 -0.00003 -0.00002 -0.00005 1.14992 D121 -3.08454 0.00000 -0.00003 -0.00002 -0.00004 -3.08459 D122 1.20876 0.00000 -0.00004 -0.00003 -0.00007 1.20869 D123 -2.96689 0.00000 -0.00003 -0.00002 -0.00005 -2.96694 D124 -0.91822 0.00000 -0.00003 -0.00002 -0.00005 -0.91827 D125 -0.91029 0.00000 0.00006 0.00008 0.00014 -0.91015 D126 -2.98341 0.00000 0.00007 0.00009 0.00015 -2.98326 D127 1.16209 0.00000 0.00006 0.00009 0.00015 1.16224 D128 -2.92489 0.00000 0.00005 0.00006 0.00011 -2.92477 D129 1.28518 0.00000 0.00005 0.00007 0.00012 1.28530 D130 -0.85251 0.00000 0.00005 0.00007 0.00012 -0.85239 D131 1.22395 0.00000 0.00005 0.00008 0.00014 1.22409 D132 -0.84917 0.00000 0.00006 0.00009 0.00015 -0.84902 D133 -2.98686 0.00000 0.00006 0.00009 0.00015 -2.98671 D134 0.90619 0.00000 -0.00001 -0.00005 -0.00006 0.90613 D135 3.06603 0.00000 0.00000 -0.00007 -0.00007 3.06596 D136 -1.20962 0.00000 -0.00001 -0.00005 -0.00006 -1.20969 D137 -1.27334 0.00000 -0.00002 -0.00001 -0.00003 -1.27337 D138 0.88650 0.00000 0.00000 -0.00003 -0.00003 0.88646 D139 2.89403 0.00000 -0.00001 -0.00002 -0.00003 2.89400 D140 3.01477 0.00000 0.00001 -0.00003 -0.00002 3.01475 D141 -1.10858 0.00000 0.00002 -0.00004 -0.00002 -1.10860 D142 0.89896 0.00000 0.00001 -0.00003 -0.00002 0.89894 D143 2.68350 0.00000 -0.00012 -0.00004 -0.00016 2.68334 D144 -1.43245 0.00000 -0.00011 -0.00007 -0.00018 -1.43263 D145 0.60139 0.00000 -0.00015 -0.00004 -0.00019 0.60120 D146 -2.32977 0.00000 0.00015 0.00007 0.00022 -2.32955 D147 1.83925 0.00000 0.00015 0.00005 0.00020 1.83944 D148 -0.22711 0.00000 0.00016 0.00007 0.00023 -0.22688 D149 -0.93316 0.00000 0.00000 0.00003 0.00003 -0.93313 D150 1.21682 0.00000 -0.00001 0.00004 0.00003 1.21685 D151 -3.04686 0.00000 0.00000 0.00003 0.00003 -3.04684 D152 -3.08464 0.00000 0.00000 0.00002 0.00003 -3.08461 D153 -0.93466 0.00000 0.00000 0.00003 0.00002 -0.93463 D154 1.08484 0.00000 0.00000 0.00002 0.00002 1.08486 D155 1.17222 0.00000 0.00000 0.00004 0.00003 1.17225 D156 -2.96099 0.00000 -0.00001 0.00004 0.00003 -2.96096 D157 -0.94149 0.00000 0.00000 0.00003 0.00003 -0.94146 D158 0.96081 0.00000 0.00003 0.00000 0.00003 0.96084 D159 -1.16482 0.00000 0.00002 -0.00001 0.00001 -1.16481 D160 3.09399 0.00000 0.00002 -0.00001 0.00001 3.09400 D161 -1.17797 0.00000 0.00003 -0.00001 0.00003 -1.17795 D162 2.97958 0.00000 0.00003 -0.00002 0.00001 2.97960 D163 0.95521 0.00000 0.00002 -0.00001 0.00001 0.95522 D164 3.07058 0.00000 0.00003 -0.00001 0.00002 3.07061 D165 0.94495 0.00000 0.00003 -0.00002 0.00001 0.94496 D166 -1.07942 0.00000 0.00002 -0.00002 0.00001 -1.07941 D167 -0.88206 0.00000 0.00010 -0.00002 0.00008 -0.88198 D168 -2.98186 0.00000 0.00012 -0.00006 0.00006 -2.98181 D169 1.23899 0.00000 0.00011 -0.00005 0.00007 1.23906 D170 0.79987 0.00000 -0.00001 0.00007 0.00006 0.79993 D171 -1.29172 0.00000 -0.00004 0.00013 0.00009 -1.29163 D172 2.86750 0.00000 -0.00002 0.00006 0.00004 2.86755 D173 2.85090 0.00000 -0.00003 0.00012 0.00010 2.85100 D174 0.75931 0.00000 -0.00006 0.00018 0.00012 0.75943 D175 -1.36465 0.00000 -0.00004 0.00011 0.00008 -1.36458 D176 -1.30780 0.00000 -0.00001 0.00008 0.00007 -1.30773 D177 2.88379 0.00000 -0.00004 0.00014 0.00010 2.88389 D178 0.75983 0.00000 -0.00001 0.00007 0.00005 0.75989 D179 -0.33543 0.00000 -0.00011 -0.00008 -0.00018 -0.33561 D180 1.77375 0.00000 -0.00009 -0.00009 -0.00018 1.77357 D181 -2.44436 0.00000 -0.00010 -0.00009 -0.00019 -2.44454 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000661 0.001800 YES RMS Displacement 0.000116 0.001200 YES Predicted change in Energy=-7.356846D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5586 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5161 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0899 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5732 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5676 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5295 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3401 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5486 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5337 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5467 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0934 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0958 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2264 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5611 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R21 R(9,11) 1.4981 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5765 -DE/DX = 0.0 ! ! R23 R(11,33) 1.0911 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0938 -DE/DX = 0.0 ! ! R25 R(12,13) 1.583 -DE/DX = 0.0 ! ! R26 R(12,14) 1.5682 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0935 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5406 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5599 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5452 -DE/DX = 0.0 ! ! R31 R(14,20) 1.8683 -DE/DX = 0.0 ! ! R32 R(14,23) 1.9031 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5344 -DE/DX = 0.0 ! ! R34 R(15,35) 1.0938 -DE/DX = 0.0 ! ! R35 R(15,36) 1.096 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5384 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0945 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0957 -DE/DX = 0.0 ! ! R39 R(17,39) 1.0883 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0955 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0961 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0882 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0909 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8266 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5219 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0936 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0934 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8405 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0922 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0938 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0915 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0953 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0949 -DE/DX = 0.0 ! ! R54 R(25,51) 1.0878 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0959 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.9362 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.114 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.2682 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.3421 -DE/DX = 0.0 ! ! A5 A(3,1,27) 111.6301 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.6286 -DE/DX = 0.0 ! ! A7 A(1,2,4) 102.7189 -DE/DX = 0.0 ! ! A8 A(1,2,28) 113.3582 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.9614 -DE/DX = 0.0 ! ! A10 A(4,2,28) 113.7281 -DE/DX = 0.0 ! ! A11 A(4,2,29) 110.245 -DE/DX = 0.0 ! ! A12 A(28,2,29) 105.9313 -DE/DX = 0.0 ! ! A13 A(1,3,5) 103.0082 -DE/DX = 0.0 ! ! A14 A(1,3,6) 113.2614 -DE/DX = 0.0 ! ! A15 A(1,3,30) 110.4157 -DE/DX = 0.0 ! ! A16 A(5,3,6) 114.6044 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.2902 -DE/DX = 0.0 ! ! A18 A(6,3,30) 105.3575 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.0941 -DE/DX = 0.0 ! ! A20 A(2,4,9) 126.4513 -DE/DX = 0.0 ! ! A21 A(5,4,9) 123.8383 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.3362 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.2103 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.6351 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.8257 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.7616 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.8528 -DE/DX = 0.0 ! ! A28 A(3,6,7) 122.2334 -DE/DX = 0.0 ! ! A29 A(3,6,31) 107.7058 -DE/DX = 0.0 ! ! A30 A(3,6,32) 107.2525 -DE/DX = 0.0 ! ! A31 A(7,6,31) 103.1456 -DE/DX = 0.0 ! ! A32 A(7,6,32) 108.587 -DE/DX = 0.0 ! ! A33 A(31,6,32) 107.0272 -DE/DX = 0.0 ! ! A34 A(6,7,8) 118.1809 -DE/DX = 0.0 ! ! A35 A(6,7,13) 124.2079 -DE/DX = 0.0 ! ! A36 A(8,7,13) 116.185 -DE/DX = 0.0 ! ! A37 A(4,9,10) 118.2169 -DE/DX = 0.0 ! ! A38 A(4,9,11) 126.2704 -DE/DX = 0.0 ! ! A39 A(10,9,11) 114.9472 -DE/DX = 0.0 ! ! A40 A(9,11,12) 113.3152 -DE/DX = 0.0 ! ! A41 A(9,11,33) 110.5406 -DE/DX = 0.0 ! ! A42 A(9,11,34) 109.4011 -DE/DX = 0.0 ! ! A43 A(12,11,33) 110.0973 -DE/DX = 0.0 ! ! A44 A(12,11,34) 106.6521 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.5374 -DE/DX = 0.0 ! ! A46 A(11,12,13) 113.0873 -DE/DX = 0.0 ! ! A47 A(11,12,14) 108.484 -DE/DX = 0.0 ! ! A48 A(11,12,19) 107.269 -DE/DX = 0.0 ! ! A49 A(13,12,14) 112.417 -DE/DX = 0.0 ! ! A50 A(13,12,19) 106.9903 -DE/DX = 0.0 ! ! A51 A(14,12,19) 108.363 -DE/DX = 0.0 ! ! A52 A(7,13,12) 108.8816 -DE/DX = 0.0 ! ! A53 A(7,13,17) 116.5217 -DE/DX = 0.0 ! ! A54 A(7,13,18) 99.6688 -DE/DX = 0.0 ! ! A55 A(12,13,17) 110.0341 -DE/DX = 0.0 ! ! A56 A(12,13,18) 113.0697 -DE/DX = 0.0 ! ! A57 A(17,13,18) 108.4084 -DE/DX = 0.0 ! ! A58 A(12,14,15) 110.677 -DE/DX = 0.0 ! ! A59 A(12,14,20) 111.9196 -DE/DX = 0.0 ! ! A60 A(12,14,23) 110.1603 -DE/DX = 0.0 ! ! A61 A(15,14,20) 110.9579 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.2389 -DE/DX = 0.0 ! ! A63 A(20,14,23) 104.6651 -DE/DX = 0.0 ! ! A64 A(14,15,16) 113.2278 -DE/DX = 0.0 ! ! A65 A(14,15,35) 109.5581 -DE/DX = 0.0 ! ! A66 A(14,15,36) 108.1832 -DE/DX = 0.0 ! ! A67 A(16,15,35) 110.429 -DE/DX = 0.0 ! ! A68 A(16,15,36) 109.2415 -DE/DX = 0.0 ! ! A69 A(35,15,36) 105.9151 -DE/DX = 0.0 ! ! A70 A(15,16,17) 112.3869 -DE/DX = 0.0 ! ! A71 A(15,16,37) 109.3992 -DE/DX = 0.0 ! ! A72 A(15,16,38) 108.8285 -DE/DX = 0.0 ! ! A73 A(17,16,37) 110.5397 -DE/DX = 0.0 ! ! A74 A(17,16,38) 109.2211 -DE/DX = 0.0 ! ! A75 A(37,16,38) 106.2649 -DE/DX = 0.0 ! ! A76 A(13,17,16) 112.2072 -DE/DX = 0.0 ! ! A77 A(13,17,39) 110.1303 -DE/DX = 0.0 ! ! A78 A(13,17,40) 109.9327 -DE/DX = 0.0 ! ! A79 A(16,17,39) 108.3253 -DE/DX = 0.0 ! ! A80 A(16,17,40) 109.3086 -DE/DX = 0.0 ! ! A81 A(39,17,40) 106.7742 -DE/DX = 0.0 ! ! A82 A(13,18,41) 109.3797 -DE/DX = 0.0 ! ! A83 A(13,18,42) 112.539 -DE/DX = 0.0 ! ! A84 A(13,18,43) 110.7144 -DE/DX = 0.0 ! ! A85 A(41,18,42) 106.9958 -DE/DX = 0.0 ! ! A86 A(41,18,43) 107.8711 -DE/DX = 0.0 ! ! A87 A(42,18,43) 109.1686 -DE/DX = 0.0 ! ! A88 A(14,20,21) 95.1644 -DE/DX = 0.0 ! ! A89 A(20,21,22) 107.437 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.3723 -DE/DX = 0.0 ! ! A91 A(20,21,45) 110.1799 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.7188 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.4001 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.6506 -DE/DX = 0.0 ! ! A95 A(21,22,23) 108.6903 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.7355 -DE/DX = 0.0 ! ! A97 A(21,22,47) 111.4395 -DE/DX = 0.0 ! ! A98 A(23,22,46) 109.1075 -DE/DX = 0.0 ! ! A99 A(23,22,47) 107.6462 -DE/DX = 0.0 ! ! A100 A(46,22,47) 109.1436 -DE/DX = 0.0 ! ! A101 A(14,23,22) 99.3126 -DE/DX = 0.0 ! ! A102 A(5,24,48) 114.0665 -DE/DX = 0.0 ! ! A103 A(5,24,49) 109.929 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.7417 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.509 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.5361 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.845 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.3278 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.1133 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.477 -DE/DX = 0.0 ! ! A111 A(51,25,52) 108.3683 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.9693 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.3925 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -2.1204 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -125.2697 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 115.677 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -121.3742 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 115.4764 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) -3.5769 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 119.3112 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) -3.8381 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -122.8915 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -29.1722 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 95.1907 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -146.9309 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 90.5978 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -145.0394 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -27.161 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -151.021 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -26.6582 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 91.2202 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 34.2765 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -124.7339 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 157.1778 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -1.8325 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -84.0263 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 116.9633 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 47.6091 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -69.1067 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 170.317 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -75.8674 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 167.4168 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 46.8405 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 165.4562 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 48.7404 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -71.8359 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -80.4947 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) 160.5887 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 45.6902 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 37.3011 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -81.6154 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) 163.486 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) 158.7204 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 39.8038 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -75.0947 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -50.9565 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 63.6109 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -172.0193 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 108.7469 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -136.6856 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -12.3159 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 173.2291 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 2.3226 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.7072 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -153.1993 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 54.9891 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -65.8358 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) 175.7115 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -50.2272 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -171.0521 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 70.4951 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -179.8668 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 59.3083 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -59.1445 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -54.5332 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -176.0932 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 66.0563 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 55.7001 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -65.8599 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 176.2895 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -176.9469 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.4931 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -56.3574 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) -98.955 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) 95.221 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) 22.1413 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) -143.6827 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) 135.4566 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) -30.3674 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) -139.0425 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -13.9197 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 102.3783 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) 54.8771 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) 179.9999 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) -63.7021 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 106.1383 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -17.9908 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -135.0058 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -65.0263 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 170.8445 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 53.8295 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -49.9216 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -175.3435 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 67.799 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 74.4486 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -50.9733 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -167.8307 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -170.3498 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 64.2283 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -52.6291 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) 59.8689 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -68.9634 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 169.6606 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) -176.8559 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) 54.3117 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -67.0642 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -58.0147 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 173.153 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) 51.7771 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 73.2202 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -162.4492 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) -46.4446 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) -52.594 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 71.7365 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -172.2588 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -170.6274 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) -46.2968 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 69.7078 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -179.4018 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) -58.6489 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 58.7311 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -54.8642 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 65.8887 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -176.7313 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 69.2568 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -169.9903 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) -52.6103 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -52.1558 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -170.937 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 66.5826 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) -167.5836 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 73.6352 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -48.8452 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 70.1274 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -48.6538 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) -171.1342 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) 51.921 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 175.6704 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -69.3063 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -72.9569 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) 50.7925 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 165.8158 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 172.7337 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -63.5169 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) 51.5064 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 153.753 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -82.0732 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 34.4572 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -133.4859 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 105.381 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -13.0124 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) -53.466 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) 69.7188 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -174.5724 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -176.7368 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) -53.5521 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 62.1567 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) 67.163 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) -169.6522 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) -53.9434 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) 55.0503 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) -66.7393 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 177.2728 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) -67.4929 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) 170.7175 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) 54.7296 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) 175.9315 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) 54.1419 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -61.846 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -50.5382 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -170.8482 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 70.989 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 45.8291 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -74.0102 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 164.2959 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 163.3445 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 43.5052 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -78.1887 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -74.9315 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 165.2292 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 43.5353 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -19.2187 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 101.6286 -DE/DX = 0.0 ! ! D181 D(47,22,23,14) -140.0514 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287722 0.333164 1.797880 2 6 0 2.520364 -1.018173 1.678134 3 6 0 3.648550 0.719871 0.336251 4 6 0 2.469746 -1.241621 0.179467 5 6 0 3.776864 -0.675943 -0.377940 6 6 0 2.612011 1.695844 -0.319786 7 6 0 1.274513 1.199040 -0.916793 8 8 0 1.206962 1.036276 -2.130435 9 6 0 1.369763 -1.444786 -0.558557 10 1 0 1.475347 -1.479105 -1.638758 11 6 0 -0.043481 -1.444902 -0.061485 12 6 0 -0.850063 -0.154692 -0.473886 13 6 0 -0.081839 1.189528 -0.143921 14 6 0 -2.264630 -0.216025 0.200292 15 6 0 -2.158941 0.062405 1.716543 16 6 0 -1.394111 1.351831 2.043149 17 6 0 -0.005994 1.393336 1.381238 18 6 0 -0.752559 2.447927 -0.776315 19 1 0 -0.983700 -0.188335 -1.558680 20 16 0 -3.475197 0.953089 -0.611039 21 6 0 -4.961303 -0.004903 -0.152713 22 6 0 -4.720213 -1.448296 -0.570520 23 16 0 -3.029696 -1.942390 -0.036369 24 6 0 5.026789 -1.429183 0.140301 25 6 0 3.902558 -0.603691 -1.904775 26 1 0 4.195578 0.218805 2.395841 27 1 0 2.689243 1.107429 2.283182 28 1 0 1.539213 -1.001469 2.152457 29 1 0 3.075426 -1.828495 2.163756 30 1 0 4.606966 1.251567 0.306791 31 1 0 3.100981 2.176898 -1.171318 32 1 0 2.396955 2.481846 0.412777 33 1 0 -0.068250 -1.572205 1.021857 34 1 0 -0.578436 -2.298513 -0.487586 35 1 0 -3.160957 0.091588 2.154193 36 1 0 -1.650703 -0.787690 2.185756 37 1 0 -1.991523 2.216323 1.737031 38 1 0 -1.277935 1.428427 3.129967 39 1 0 0.611478 0.618996 1.832335 40 1 0 0.474224 2.351853 1.606520 41 1 0 -0.067533 3.300536 -0.703454 42 1 0 -1.670254 2.732636 -0.265402 43 1 0 -0.967766 2.280704 -1.832648 44 1 0 -5.809807 0.434134 -0.684962 45 1 0 -5.144189 0.073993 0.922366 46 1 0 -4.798130 -1.555206 -1.654635 47 1 0 -5.431131 -2.127341 -0.091111 48 1 0 5.055901 -1.549907 1.224703 49 1 0 5.935030 -0.893562 -0.156131 50 1 0 5.066747 -2.428998 -0.304127 51 1 0 3.097942 -0.044512 -2.377252 52 1 0 3.917200 -1.613626 -2.329898 53 1 0 4.850207 -0.122547 -2.170948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997342 0.1479711 0.1412656 ********************************************************************** 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 -- -88.87717 -88.87302 -19.13035 -10.27529 -10.25877 Alpha occ. eigenvalues -- -10.22350 -10.22122 -10.20849 -10.20646 -10.19777 Alpha occ. eigenvalues -- -10.19705 -10.18976 -10.18922 -10.18616 -10.18582 Alpha occ. eigenvalues -- -10.18292 -10.18211 -10.18165 -10.18111 -10.17714 Alpha occ. eigenvalues -- -10.17489 -10.17114 -10.16186 -7.93811 -7.93393 Alpha occ. eigenvalues -- -5.90313 -5.89977 -5.89911 -5.89549 -5.89270 Alpha occ. eigenvalues -- -5.88850 -1.03393 -0.86811 -0.85910 -0.82709 Alpha occ. eigenvalues -- -0.78799 -0.77430 -0.75671 -0.75443 -0.73614 Alpha occ. eigenvalues -- -0.72930 -0.70171 -0.67411 -0.67223 -0.65710 Alpha occ. eigenvalues -- -0.64474 -0.62047 -0.60292 -0.58886 -0.58091 Alpha occ. eigenvalues -- -0.55539 -0.52020 -0.50685 -0.50095 -0.48752 Alpha occ. eigenvalues -- -0.48175 -0.48019 -0.46669 -0.45444 -0.45331 Alpha occ. eigenvalues -- -0.44211 -0.43855 -0.43499 -0.42939 -0.41903 Alpha occ. eigenvalues -- -0.41705 -0.40571 -0.40069 -0.39834 -0.39410 Alpha occ. eigenvalues -- -0.39186 -0.38366 -0.37873 -0.37193 -0.37068 Alpha occ. eigenvalues -- -0.36445 -0.36037 -0.35845 -0.35043 -0.34403 Alpha occ. eigenvalues -- -0.33997 -0.33500 -0.33288 -0.32529 -0.32213 Alpha occ. eigenvalues -- -0.31794 -0.31496 -0.30381 -0.30222 -0.29248 Alpha occ. eigenvalues -- -0.28925 -0.23822 -0.23392 -0.22986 -0.22543 Alpha virt. eigenvalues -- -0.01819 0.00333 0.01678 0.03945 0.06404 Alpha virt. eigenvalues -- 0.07223 0.07683 0.08375 0.09815 0.10563 Alpha virt. eigenvalues -- 0.11195 0.12045 0.12325 0.12873 0.13558 Alpha virt. eigenvalues -- 0.14197 0.14590 0.14694 0.14962 0.15321 Alpha virt. eigenvalues -- 0.16215 0.16624 0.16723 0.17235 0.17929 Alpha virt. eigenvalues -- 0.18086 0.18686 0.18748 0.19029 0.19523 Alpha virt. eigenvalues -- 0.19774 0.20448 0.20946 0.21588 0.21780 Alpha virt. eigenvalues -- 0.22032 0.22249 0.22642 0.23233 0.24053 Alpha virt. eigenvalues -- 0.24205 0.24746 0.25117 0.25329 0.25886 Alpha virt. eigenvalues -- 0.26442 0.26798 0.27897 0.28293 0.28625 Alpha virt. eigenvalues -- 0.29590 0.30909 0.31140 0.33107 0.34074 Alpha virt. eigenvalues -- 0.35915 0.36743 0.37611 0.38679 0.40235 Alpha virt. eigenvalues -- 0.40808 0.41036 0.43463 0.44165 0.45321 Alpha virt. eigenvalues -- 0.46154 0.47585 0.49378 0.50314 0.51245 Alpha virt. eigenvalues -- 0.51344 0.51838 0.52704 0.53499 0.53692 Alpha virt. eigenvalues -- 0.54935 0.55479 0.57134 0.57854 0.58390 Alpha virt. eigenvalues -- 0.58947 0.59746 0.60035 0.60872 0.61979 Alpha virt. eigenvalues -- 0.62499 0.63036 0.63465 0.64101 0.65107 Alpha virt. eigenvalues -- 0.65737 0.66445 0.67342 0.68025 0.68406 Alpha virt. eigenvalues -- 0.68957 0.70350 0.70681 0.71612 0.72275 Alpha virt. eigenvalues -- 0.72443 0.73185 0.74342 0.75463 0.76512 Alpha virt. eigenvalues -- 0.76988 0.77331 0.78919 0.79756 0.80311 Alpha virt. eigenvalues -- 0.81102 0.81515 0.82238 0.82585 0.83900 Alpha virt. eigenvalues -- 0.83913 0.84246 0.84762 0.84883 0.86040 Alpha virt. eigenvalues -- 0.86172 0.86355 0.86955 0.87021 0.87912 Alpha virt. eigenvalues -- 0.88254 0.88748 0.89245 0.89303 0.90085 Alpha virt. eigenvalues -- 0.90378 0.90676 0.91345 0.92054 0.93135 Alpha virt. eigenvalues -- 0.93392 0.93722 0.94230 0.94721 0.95191 Alpha virt. eigenvalues -- 0.95440 0.96499 0.96947 0.97193 0.98058 Alpha virt. eigenvalues -- 0.98252 0.98727 1.00129 1.00368 1.00866 Alpha virt. eigenvalues -- 1.01593 1.02231 1.02420 1.03467 1.04733 Alpha virt. eigenvalues -- 1.04770 1.06383 1.07360 1.08031 1.09241 Alpha virt. eigenvalues -- 1.11201 1.12170 1.13188 1.14430 1.14919 Alpha virt. eigenvalues -- 1.19222 1.20127 1.20549 1.24234 1.24695 Alpha virt. eigenvalues -- 1.27063 1.27354 1.29271 1.30736 1.32847 Alpha virt. eigenvalues -- 1.33068 1.34078 1.38111 1.39971 1.41002 Alpha virt. eigenvalues -- 1.41631 1.42873 1.43681 1.45562 1.46561 Alpha virt. eigenvalues -- 1.48428 1.49263 1.51587 1.52429 1.53466 Alpha virt. eigenvalues -- 1.55745 1.56505 1.58466 1.59401 1.60880 Alpha virt. eigenvalues -- 1.62160 1.64110 1.64482 1.65072 1.66950 Alpha virt. eigenvalues -- 1.68590 1.69881 1.70641 1.71334 1.73375 Alpha virt. eigenvalues -- 1.74545 1.74837 1.76481 1.77145 1.77930 Alpha virt. eigenvalues -- 1.78330 1.78701 1.80674 1.81545 1.82036 Alpha virt. eigenvalues -- 1.82700 1.84729 1.84789 1.85719 1.86221 Alpha virt. eigenvalues -- 1.87293 1.87356 1.88215 1.88971 1.90142 Alpha virt. eigenvalues -- 1.90379 1.91013 1.92013 1.93040 1.94172 Alpha virt. eigenvalues -- 1.94894 1.95100 1.96251 1.97996 1.98416 Alpha virt. eigenvalues -- 1.99060 2.00001 2.01360 2.01911 2.03169 Alpha virt. eigenvalues -- 2.04248 2.04626 2.05209 2.05446 2.05714 Alpha virt. eigenvalues -- 2.06445 2.06907 2.07588 2.08513 2.09027 Alpha virt. eigenvalues -- 2.09708 2.11804 2.12269 2.12639 2.13893 Alpha virt. eigenvalues -- 2.14339 2.14607 2.15530 2.16144 2.16848 Alpha virt. eigenvalues -- 2.17678 2.18596 2.18840 2.20269 2.20631 Alpha virt. eigenvalues -- 2.21665 2.23534 2.23800 2.24614 2.25525 Alpha virt. eigenvalues -- 2.26452 2.26915 2.28118 2.28237 2.30001 Alpha virt. eigenvalues -- 2.30981 2.31919 2.33062 2.33889 2.34519 Alpha virt. eigenvalues -- 2.36157 2.37224 2.38363 2.38808 2.40021 Alpha virt. eigenvalues -- 2.40939 2.41664 2.42213 2.43459 2.44406 Alpha virt. eigenvalues -- 2.45593 2.46839 2.47048 2.48603 2.48707 Alpha virt. eigenvalues -- 2.48995 2.49620 2.50186 2.51314 2.52851 Alpha virt. eigenvalues -- 2.54599 2.54703 2.55487 2.58185 2.58710 Alpha virt. eigenvalues -- 2.59798 2.61449 2.61758 2.63233 2.64767 Alpha virt. eigenvalues -- 2.65188 2.66505 2.67074 2.68329 2.68712 Alpha virt. eigenvalues -- 2.69106 2.69952 2.70068 2.71579 2.71753 Alpha virt. eigenvalues -- 2.73471 2.74070 2.75013 2.75339 2.76294 Alpha virt. eigenvalues -- 2.77796 2.79127 2.79574 2.80347 2.80738 Alpha virt. eigenvalues -- 2.81562 2.82214 2.83957 2.84646 2.85320 Alpha virt. eigenvalues -- 2.85810 2.87533 2.88691 2.88978 2.90222 Alpha virt. eigenvalues -- 2.90627 2.91643 2.92598 2.93249 2.94110 Alpha virt. eigenvalues -- 2.94765 2.95701 2.97949 2.99908 3.02174 Alpha virt. eigenvalues -- 3.03722 3.05306 3.06806 3.10782 3.14310 Alpha virt. eigenvalues -- 3.21410 3.22708 3.24373 3.25721 3.26332 Alpha virt. eigenvalues -- 3.28867 3.30256 3.33085 3.34559 3.35132 Alpha virt. eigenvalues -- 3.37418 3.37935 3.39103 3.43256 3.43750 Alpha virt. eigenvalues -- 3.44538 3.44597 3.45450 3.46088 3.47054 Alpha virt. eigenvalues -- 3.47770 3.49221 3.50326 3.50844 3.51456 Alpha virt. eigenvalues -- 3.51571 3.54164 3.55873 3.58085 3.59594 Alpha virt. eigenvalues -- 3.93815 4.00467 4.14819 4.21669 4.28864 Alpha virt. eigenvalues -- 4.34575 4.37402 4.39750 4.46144 4.46907 Alpha virt. eigenvalues -- 4.54557 4.56716 4.57830 4.58119 4.63602 Alpha virt. eigenvalues -- 4.67987 4.73060 4.75390 4.77736 4.83191 Alpha virt. eigenvalues -- 4.85558 4.90830 4.95184 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.197658 2 C -0.238558 3 C -0.053079 4 C 0.120384 5 C -0.000313 6 C -0.253266 7 C 0.444087 8 O -0.509295 9 C -0.159691 10 H 0.100891 11 C -0.232822 12 C -0.042683 13 C -0.009838 14 C -0.287828 15 C -0.150145 16 C -0.197326 17 C -0.186458 18 C -0.327788 19 H 0.117709 20 S 0.090330 21 C -0.342507 22 C -0.329794 23 S 0.058506 24 C -0.315170 25 C -0.341910 26 H 0.104476 27 H 0.100873 28 H 0.104934 29 H 0.112424 30 H 0.093150 31 H 0.123150 32 H 0.113801 33 H 0.104444 34 H 0.132428 35 H 0.108736 36 H 0.116648 37 H 0.112202 38 H 0.101940 39 H 0.101089 40 H 0.098842 41 H 0.104699 42 H 0.124294 43 H 0.128017 44 H 0.157433 45 H 0.153565 46 H 0.154492 47 H 0.154164 48 H 0.103671 49 H 0.103097 50 H 0.106407 51 H 0.131890 52 H 0.099055 53 H 0.094302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007690 2 C -0.021200 3 C 0.040071 4 C 0.120384 5 C -0.000313 6 C -0.016315 7 C 0.444087 8 O -0.509295 9 C -0.058800 11 C 0.004050 12 C 0.075026 13 C -0.009838 14 C -0.287828 15 C 0.075239 16 C 0.016816 17 C 0.013473 18 C 0.029222 20 S 0.090330 21 C -0.031509 22 C -0.021137 23 S 0.058506 24 C -0.001994 25 C -0.016663 Electronic spatial extent (au): = 8393.2902 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5773 Y= 0.9489 Z= 4.0506 Tot= 4.2001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.2659 YY= -158.0814 ZZ= -160.7248 XY= 3.0828 XZ= 3.7955 YZ= 4.1879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0915 YY= -7.7241 ZZ= -10.3674 XY= 3.0828 XZ= 3.7955 YZ= 4.1879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.6182 YYY= 21.3760 ZZZ= 18.8163 XYY= 11.1228 XXY= -9.4506 XXZ= 0.9192 XZZ= -8.4116 YZZ= -7.0114 YYZ= -1.8217 XYZ= -4.4664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7397.7375 YYYY= -1811.1002 ZZZZ= -1406.0926 XXXY= 145.9421 XXXZ= 62.2277 YYYX= 23.8263 YYYZ= 0.3274 ZZZX= 20.1658 ZZZY= 16.9780 XXYY= -1683.3683 XXZZ= -1607.2562 YYZZ= -533.0043 XXYZ= 14.6131 YYXZ= 9.7279 ZZXY= -12.5081 N-N= 2.529131298379D+03 E-N=-8.933111435458D+03 KE= 1.640930047389D+03 1\1\GINC-CX1-29-10-1\FOpt\RB3LYP\6-31G(d,p)\C20H30O1S2\SCAN-USER-1\06- Mar-2014\0\\# B3LYP/6-31G(d,p) Opt SCRF=(CPCM,Solvent=chloroform) Freq NMR EmpiricalDispersion=GD3\\17 reoptimized 05 Mar\\0,1\C,-1.11770447 83,1.7856942528,-1.3211462282\C,-2.1380657019,0.6382111573,-1.58842289 05\C,-0.8648453952,1.7478998303,0.212064019\C,-2.3244917602,0.03004981 36,-0.2122403712\C,-2.2207341738,1.1885788406,0.780884049\C,0.40264174 67,0.9158369882,0.6101462072\C,0.3798235461,-0.6277401378,0.7049206967 \O,0.2548086855,-1.1381736705,1.8129869457\C,-2.1481730112,-1.25609164 83,0.1204305669\H,-2.2100050075,-1.5280874218,1.1698860283\C,-1.682834 6541,-2.3512090385,-0.7897980309\C,-0.1962363587,-2.7995958705,-0.5172 802989\C,0.8160488856,-1.5844463354,-0.448999331\C,0.2108738244,-3.856 8902094,-1.6015624154\C,0.4308537723,-3.1766210459,-2.9714369457\C,1.3 92578027,-1.9828214813,-2.9067596882\C,0.9754545655,-0.9512802731,-1.8 443810014\C,2.2287644663,-1.9941883883,0.0703285913\H,-0.1781905811,-3 .2859249323,0.4619683732\S,1.7190227951,-4.8342952569,-1.0909519406\C, 1.3048674111,-6.3081125342,-2.0872747029\C,-0.1347736964,-6.6844879548 ,-1.768138255\S,-1.1635129709,-5.1586556859,-1.7968505532\C,-3.3480156 677,2.235362874,0.6027308613\C,-2.1863879201,0.8211083976,2.2695175408 \H,-1.5292919429,2.754875874,-1.6146071874\H,-0.1914292071,1.655682004 7,-1.8853199419\H,-1.7998245172,-0.0743054806,-2.3406412975\H,-3.08894 17825,1.0375237777,-1.958460253\H,-0.6803770671,2.7588362526,0.5943045 39\H,0.6989757659,1.2224491696,1.6170152381\H,1.2117612092,1.212281910 3,-0.0667160674\H,-1.800281041,-2.057011414,-1.833878328\H,-2.30895260 37,-3.2360345547,-0.643336191\H,0.7879657341,-3.9158563461,-3.69422745 35\H,-0.541962162,-2.83690492,-3.3447332567\H,2.407675358,-2.343790060 3,-2.7137967941\H,1.4208326232,-1.4978761069,-3.8888833641\H,0.0380390 103,-0.4964338729,-2.1585938165\H,1.7197095806,-0.1482684763,-1.807321 3595\H,2.8060451804,-1.0922006673,0.3041576895\H,2.7986863818,-2.55392 48191,-0.6686839553\H,2.1476348444,-2.585784525,0.9833174091\H,2.00282 06773,-7.1007797295,-1.8034762389\H,1.434384323,-6.0926305148,-3.15135 17151\H,-0.2043143523,-7.1440018349,-0.7797977818\H,-0.5425298964,-7.3 73361607,-2.5134761284\H,-3.4771022015,2.5799596692,-0.4248580194\H,-3 .1418653421,3.1150537006,1.2218509537\H,-4.3023712598,1.810538459,0.93 05622229\H,-1.3899113981,0.1249447436,2.5230957089\H,-3.1420075781,0.3 769072314,2.5701650771\H,-2.044844685,1.7287218672,2.8666690844\\Versi on=ES64L-G09RevD.01\State=1-A\HF=-1651.8827807\RMSD=3.754e-09\RMSF=6.8 51e-06\Dipole=0.419341,0.4391747,-1.5368398\Quadrupole=-5.0907921,12.8 457287,-7.7549366,-3.3283021,-3.294692,3.47818\PG=C01 [X(C20H30O1S2)]\ \@ WHEN ALL ELSE FAILS, TRY THE BOSS'S SUGGESTION. Job cpu time: 0 days 10 hours 55 minutes 1.5 seconds. File lengths (MBytes): RWF= 248 Int= 0 D2E= 0 Chk= 22 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 18:43:44 2014. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,36=2,70=2,71=2,72=7,74=-5,116=1,124=31,140=1/1,2,3; 4/5=101/1; 5/5=2,53=7,98=1/2; 8/6=4,10=90,11=11/1; 10/15=4,46=1/2; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,46=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "chk.chk" --------------------- 17 reoptimized 05 Mar --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.1177044783,1.7856942528,-1.3211462282 C,0,-2.1380657019,0.6382111573,-1.5884228905 C,0,-0.8648453952,1.7478998303,0.212064019 C,0,-2.3244917602,0.0300498136,-0.2122403712 C,0,-2.2207341738,1.1885788406,0.780884049 C,0,0.4026417467,0.9158369882,0.6101462072 C,0,0.3798235461,-0.6277401378,0.7049206967 O,0,0.2548086855,-1.1381736705,1.8129869457 C,0,-2.1481730112,-1.2560916483,0.1204305669 H,0,-2.2100050075,-1.5280874218,1.1698860283 C,0,-1.6828346541,-2.3512090385,-0.7897980309 C,0,-0.1962363587,-2.7995958705,-0.5172802989 C,0,0.8160488856,-1.5844463354,-0.448999331 C,0,0.2108738244,-3.8568902094,-1.6015624154 C,0,0.4308537723,-3.1766210459,-2.9714369457 C,0,1.392578027,-1.9828214813,-2.9067596882 C,0,0.9754545655,-0.9512802731,-1.8443810014 C,0,2.2287644663,-1.9941883883,0.0703285913 H,0,-0.1781905811,-3.2859249323,0.4619683732 S,0,1.7190227951,-4.8342952569,-1.0909519406 C,0,1.3048674111,-6.3081125342,-2.0872747029 C,0,-0.1347736964,-6.6844879548,-1.768138255 S,0,-1.1635129709,-5.1586556859,-1.7968505532 C,0,-3.3480156677,2.235362874,0.6027308613 C,0,-2.1863879201,0.8211083976,2.2695175408 H,0,-1.5292919429,2.754875874,-1.6146071874 H,0,-0.1914292071,1.6556820047,-1.8853199419 H,0,-1.7998245172,-0.0743054806,-2.3406412975 H,0,-3.0889417825,1.0375237777,-1.958460253 H,0,-0.6803770671,2.7588362526,0.594304539 H,0,0.6989757659,1.2224491696,1.6170152381 H,0,1.2117612092,1.2122819103,-0.0667160674 H,0,-1.800281041,-2.057011414,-1.833878328 H,0,-2.3089526037,-3.2360345547,-0.643336191 H,0,0.7879657341,-3.9158563461,-3.6942274535 H,0,-0.541962162,-2.83690492,-3.3447332567 H,0,2.407675358,-2.3437900603,-2.7137967941 H,0,1.4208326232,-1.4978761069,-3.8888833641 H,0,0.0380390103,-0.4964338729,-2.1585938165 H,0,1.7197095806,-0.1482684763,-1.8073213595 H,0,2.8060451804,-1.0922006673,0.3041576895 H,0,2.7986863818,-2.5539248191,-0.6686839553 H,0,2.1476348444,-2.585784525,0.9833174091 H,0,2.0028206773,-7.1007797295,-1.8034762389 H,0,1.434384323,-6.0926305148,-3.1513517151 H,0,-0.2043143523,-7.1440018349,-0.7797977818 H,0,-0.5425298964,-7.373361607,-2.5134761284 H,0,-3.4771022015,2.5799596692,-0.4248580194 H,0,-3.1418653421,3.1150537006,1.2218509537 H,0,-4.3023712598,1.810538459,0.9305622229 H,0,-1.3899113981,0.1249447436,2.5230957089 H,0,-3.1420075781,0.3769072314,2.5701650771 H,0,-2.044844685,1.7287218672,2.8666690844 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5586 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.5544 calculate D2E/DX2 analytically ! ! R3 R(1,26) 1.0931 calculate D2E/DX2 analytically ! ! R4 R(1,27) 1.0923 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.5161 calculate D2E/DX2 analytically ! ! R6 R(2,28) 1.0899 calculate D2E/DX2 analytically ! ! R7 R(2,29) 1.0957 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.5732 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.5676 calculate D2E/DX2 analytically ! ! R10 R(3,30) 1.0964 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5295 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.3401 calculate D2E/DX2 analytically ! ! R13 R(5,24) 1.5486 calculate D2E/DX2 analytically ! ! R14 R(5,25) 1.5337 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5467 calculate D2E/DX2 analytically ! ! R16 R(6,31) 1.0934 calculate D2E/DX2 analytically ! ! R17 R(6,32) 1.0958 calculate D2E/DX2 analytically ! ! R18 R(7,8) 1.2264 calculate D2E/DX2 analytically ! ! R19 R(7,13) 1.5611 calculate D2E/DX2 analytically ! ! R20 R(9,10) 1.0859 calculate D2E/DX2 analytically ! ! R21 R(9,11) 1.4981 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.5765 calculate D2E/DX2 analytically ! ! R23 R(11,33) 1.0911 calculate D2E/DX2 analytically ! ! R24 R(11,34) 1.0938 calculate D2E/DX2 analytically ! ! R25 R(12,13) 1.583 calculate D2E/DX2 analytically ! ! R26 R(12,14) 1.5682 calculate D2E/DX2 analytically ! ! R27 R(12,19) 1.0935 calculate D2E/DX2 analytically ! ! R28 R(13,17) 1.5406 calculate D2E/DX2 analytically ! ! R29 R(13,18) 1.5599 calculate D2E/DX2 analytically ! ! R30 R(14,15) 1.5452 calculate D2E/DX2 analytically ! ! R31 R(14,20) 1.8683 calculate D2E/DX2 analytically ! ! R32 R(14,23) 1.9031 calculate D2E/DX2 analytically ! ! R33 R(15,16) 1.5344 calculate D2E/DX2 analytically ! ! R34 R(15,35) 1.0938 calculate D2E/DX2 analytically ! ! R35 R(15,36) 1.096 calculate D2E/DX2 analytically ! ! R36 R(16,17) 1.5384 calculate D2E/DX2 analytically ! ! R37 R(16,37) 1.0945 calculate D2E/DX2 analytically ! ! R38 R(16,38) 1.0957 calculate D2E/DX2 analytically ! ! R39 R(17,39) 1.0883 calculate D2E/DX2 analytically ! ! R40 R(17,40) 1.0955 calculate D2E/DX2 analytically ! ! R41 R(18,41) 1.0961 calculate D2E/DX2 analytically ! ! R42 R(18,42) 1.0882 calculate D2E/DX2 analytically ! ! R43 R(18,43) 1.0909 calculate D2E/DX2 analytically ! ! R44 R(20,21) 1.8266 calculate D2E/DX2 analytically ! ! R45 R(21,22) 1.5219 calculate D2E/DX2 analytically ! ! R46 R(21,44) 1.0936 calculate D2E/DX2 analytically ! ! R47 R(21,45) 1.0934 calculate D2E/DX2 analytically ! ! R48 R(22,23) 1.8405 calculate D2E/DX2 analytically ! ! R49 R(22,46) 1.0922 calculate D2E/DX2 analytically ! ! R50 R(22,47) 1.0938 calculate D2E/DX2 analytically ! ! R51 R(24,48) 1.0915 calculate D2E/DX2 analytically ! ! R52 R(24,49) 1.0953 calculate D2E/DX2 analytically ! ! R53 R(24,50) 1.0949 calculate D2E/DX2 analytically ! ! R54 R(25,51) 1.0878 calculate D2E/DX2 analytically ! ! R55 R(25,52) 1.0959 calculate D2E/DX2 analytically ! ! R56 R(25,53) 1.0956 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 104.9362 calculate D2E/DX2 analytically ! ! A2 A(2,1,26) 111.114 calculate D2E/DX2 analytically ! ! A3 A(2,1,27) 112.2682 calculate D2E/DX2 analytically ! ! A4 A(3,1,26) 110.3421 calculate D2E/DX2 analytically ! ! A5 A(3,1,27) 111.6301 calculate D2E/DX2 analytically ! ! A6 A(26,1,27) 106.6286 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 102.7189 calculate D2E/DX2 analytically ! ! A8 A(1,2,28) 113.3582 calculate D2E/DX2 analytically ! ! A9 A(1,2,29) 110.9614 calculate D2E/DX2 analytically ! ! A10 A(4,2,28) 113.7281 calculate D2E/DX2 analytically ! ! A11 A(4,2,29) 110.245 calculate D2E/DX2 analytically ! ! A12 A(28,2,29) 105.9313 calculate D2E/DX2 analytically ! ! A13 A(1,3,5) 103.0082 calculate D2E/DX2 analytically ! ! A14 A(1,3,6) 113.2614 calculate D2E/DX2 analytically ! ! A15 A(1,3,30) 110.4157 calculate D2E/DX2 analytically ! ! A16 A(5,3,6) 114.6044 calculate D2E/DX2 analytically ! ! A17 A(5,3,30) 110.2902 calculate D2E/DX2 analytically ! ! A18 A(6,3,30) 105.3575 calculate D2E/DX2 analytically ! ! A19 A(2,4,5) 106.0941 calculate D2E/DX2 analytically ! ! A20 A(2,4,9) 126.4513 calculate D2E/DX2 analytically ! ! A21 A(5,4,9) 123.8383 calculate D2E/DX2 analytically ! ! A22 A(3,5,4) 95.3362 calculate D2E/DX2 analytically ! ! A23 A(3,5,24) 110.2103 calculate D2E/DX2 analytically ! ! A24 A(3,5,25) 114.6351 calculate D2E/DX2 analytically ! ! A25 A(4,5,24) 112.8257 calculate D2E/DX2 analytically ! ! A26 A(4,5,25) 116.7616 calculate D2E/DX2 analytically ! ! A27 A(24,5,25) 106.8528 calculate D2E/DX2 analytically ! ! A28 A(3,6,7) 122.2334 calculate D2E/DX2 analytically ! ! A29 A(3,6,31) 107.7058 calculate D2E/DX2 analytically ! ! A30 A(3,6,32) 107.2525 calculate D2E/DX2 analytically ! ! A31 A(7,6,31) 103.1456 calculate D2E/DX2 analytically ! ! A32 A(7,6,32) 108.587 calculate D2E/DX2 analytically ! ! A33 A(31,6,32) 107.0272 calculate D2E/DX2 analytically ! ! A34 A(6,7,8) 118.1809 calculate D2E/DX2 analytically ! ! A35 A(6,7,13) 124.2079 calculate D2E/DX2 analytically ! ! A36 A(8,7,13) 116.185 calculate D2E/DX2 analytically ! ! A37 A(4,9,10) 118.2169 calculate D2E/DX2 analytically ! ! A38 A(4,9,11) 126.2704 calculate D2E/DX2 analytically ! ! A39 A(10,9,11) 114.9472 calculate D2E/DX2 analytically ! ! A40 A(9,11,12) 113.3152 calculate D2E/DX2 analytically ! ! A41 A(9,11,33) 110.5406 calculate D2E/DX2 analytically ! ! A42 A(9,11,34) 109.4011 calculate D2E/DX2 analytically ! ! A43 A(12,11,33) 110.0973 calculate D2E/DX2 analytically ! ! A44 A(12,11,34) 106.6521 calculate D2E/DX2 analytically ! ! A45 A(33,11,34) 106.5374 calculate D2E/DX2 analytically ! ! A46 A(11,12,13) 113.0873 calculate D2E/DX2 analytically ! ! A47 A(11,12,14) 108.484 calculate D2E/DX2 analytically ! ! A48 A(11,12,19) 107.269 calculate D2E/DX2 analytically ! ! A49 A(13,12,14) 112.417 calculate D2E/DX2 analytically ! ! A50 A(13,12,19) 106.9903 calculate D2E/DX2 analytically ! ! A51 A(14,12,19) 108.363 calculate D2E/DX2 analytically ! ! A52 A(7,13,12) 108.8816 calculate D2E/DX2 analytically ! ! A53 A(7,13,17) 116.5217 calculate D2E/DX2 analytically ! ! A54 A(7,13,18) 99.6688 calculate D2E/DX2 analytically ! ! A55 A(12,13,17) 110.0341 calculate D2E/DX2 analytically ! ! A56 A(12,13,18) 113.0697 calculate D2E/DX2 analytically ! ! A57 A(17,13,18) 108.4084 calculate D2E/DX2 analytically ! ! A58 A(12,14,15) 110.677 calculate D2E/DX2 analytically ! ! A59 A(12,14,20) 111.9196 calculate D2E/DX2 analytically ! ! A60 A(12,14,23) 110.1603 calculate D2E/DX2 analytically ! ! A61 A(15,14,20) 110.9579 calculate D2E/DX2 analytically ! ! A62 A(15,14,23) 108.2389 calculate D2E/DX2 analytically ! ! A63 A(20,14,23) 104.6651 calculate D2E/DX2 analytically ! ! A64 A(14,15,16) 113.2278 calculate D2E/DX2 analytically ! ! A65 A(14,15,35) 109.5581 calculate D2E/DX2 analytically ! ! A66 A(14,15,36) 108.1832 calculate D2E/DX2 analytically ! ! A67 A(16,15,35) 110.429 calculate D2E/DX2 analytically ! ! A68 A(16,15,36) 109.2415 calculate D2E/DX2 analytically ! ! A69 A(35,15,36) 105.9151 calculate D2E/DX2 analytically ! ! A70 A(15,16,17) 112.3869 calculate D2E/DX2 analytically ! ! A71 A(15,16,37) 109.3992 calculate D2E/DX2 analytically ! ! A72 A(15,16,38) 108.8285 calculate D2E/DX2 analytically ! ! A73 A(17,16,37) 110.5397 calculate D2E/DX2 analytically ! ! A74 A(17,16,38) 109.2211 calculate D2E/DX2 analytically ! ! A75 A(37,16,38) 106.2649 calculate D2E/DX2 analytically ! ! A76 A(13,17,16) 112.2072 calculate D2E/DX2 analytically ! ! A77 A(13,17,39) 110.1303 calculate D2E/DX2 analytically ! ! A78 A(13,17,40) 109.9327 calculate D2E/DX2 analytically ! ! A79 A(16,17,39) 108.3253 calculate D2E/DX2 analytically ! ! A80 A(16,17,40) 109.3086 calculate D2E/DX2 analytically ! ! A81 A(39,17,40) 106.7742 calculate D2E/DX2 analytically ! ! A82 A(13,18,41) 109.3797 calculate D2E/DX2 analytically ! ! A83 A(13,18,42) 112.539 calculate D2E/DX2 analytically ! ! A84 A(13,18,43) 110.7144 calculate D2E/DX2 analytically ! ! A85 A(41,18,42) 106.9958 calculate D2E/DX2 analytically ! ! A86 A(41,18,43) 107.8711 calculate D2E/DX2 analytically ! ! A87 A(42,18,43) 109.1686 calculate D2E/DX2 analytically ! ! A88 A(14,20,21) 95.1644 calculate D2E/DX2 analytically ! ! A89 A(20,21,22) 107.437 calculate D2E/DX2 analytically ! ! A90 A(20,21,44) 107.3723 calculate D2E/DX2 analytically ! ! A91 A(20,21,45) 110.1799 calculate D2E/DX2 analytically ! ! A92 A(22,21,44) 111.7188 calculate D2E/DX2 analytically ! ! A93 A(22,21,45) 111.4001 calculate D2E/DX2 analytically ! ! A94 A(44,21,45) 108.6506 calculate D2E/DX2 analytically ! ! A95 A(21,22,23) 108.6903 calculate D2E/DX2 analytically ! ! A96 A(21,22,46) 110.7355 calculate D2E/DX2 analytically ! ! A97 A(21,22,47) 111.4395 calculate D2E/DX2 analytically ! ! A98 A(23,22,46) 109.1075 calculate D2E/DX2 analytically ! ! A99 A(23,22,47) 107.6462 calculate D2E/DX2 analytically ! ! A100 A(46,22,47) 109.1436 calculate D2E/DX2 analytically ! ! A101 A(14,23,22) 99.3126 calculate D2E/DX2 analytically ! ! A102 A(5,24,48) 114.0665 calculate D2E/DX2 analytically ! ! A103 A(5,24,49) 109.929 calculate D2E/DX2 analytically ! ! A104 A(5,24,50) 109.7417 calculate D2E/DX2 analytically ! ! A105 A(48,24,49) 107.509 calculate D2E/DX2 analytically ! ! A106 A(48,24,50) 107.5361 calculate D2E/DX2 analytically ! ! A107 A(49,24,50) 107.845 calculate D2E/DX2 analytically ! ! A108 A(5,25,51) 113.3278 calculate D2E/DX2 analytically ! ! A109 A(5,25,52) 110.1133 calculate D2E/DX2 analytically ! ! A110 A(5,25,53) 109.477 calculate D2E/DX2 analytically ! ! A111 A(51,25,52) 108.3683 calculate D2E/DX2 analytically ! ! A112 A(51,25,53) 107.9693 calculate D2E/DX2 analytically ! ! A113 A(52,25,53) 107.3925 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) -2.1204 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,28) -125.2697 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,29) 115.677 calculate D2E/DX2 analytically ! ! D4 D(26,1,2,4) -121.3742 calculate D2E/DX2 analytically ! ! D5 D(26,1,2,28) 115.4764 calculate D2E/DX2 analytically ! ! D6 D(26,1,2,29) -3.5769 calculate D2E/DX2 analytically ! ! D7 D(27,1,2,4) 119.3112 calculate D2E/DX2 analytically ! ! D8 D(27,1,2,28) -3.8381 calculate D2E/DX2 analytically ! ! D9 D(27,1,2,29) -122.8915 calculate D2E/DX2 analytically ! ! D10 D(2,1,3,5) -29.1722 calculate D2E/DX2 analytically ! ! D11 D(2,1,3,6) 95.1907 calculate D2E/DX2 analytically ! ! D12 D(2,1,3,30) -146.9309 calculate D2E/DX2 analytically ! ! D13 D(26,1,3,5) 90.5978 calculate D2E/DX2 analytically ! ! D14 D(26,1,3,6) -145.0394 calculate D2E/DX2 analytically ! ! D15 D(26,1,3,30) -27.161 calculate D2E/DX2 analytically ! ! D16 D(27,1,3,5) -151.021 calculate D2E/DX2 analytically ! ! D17 D(27,1,3,6) -26.6582 calculate D2E/DX2 analytically ! ! D18 D(27,1,3,30) 91.2202 calculate D2E/DX2 analytically ! ! D19 D(1,2,4,5) 34.2765 calculate D2E/DX2 analytically ! ! D20 D(1,2,4,9) -124.7339 calculate D2E/DX2 analytically ! ! D21 D(28,2,4,5) 157.1778 calculate D2E/DX2 analytically ! ! D22 D(28,2,4,9) -1.8325 calculate D2E/DX2 analytically ! ! D23 D(29,2,4,5) -84.0263 calculate D2E/DX2 analytically ! ! D24 D(29,2,4,9) 116.9633 calculate D2E/DX2 analytically ! ! D25 D(1,3,5,4) 47.6091 calculate D2E/DX2 analytically ! ! D26 D(1,3,5,24) -69.1067 calculate D2E/DX2 analytically ! ! D27 D(1,3,5,25) 170.317 calculate D2E/DX2 analytically ! ! D28 D(6,3,5,4) -75.8674 calculate D2E/DX2 analytically ! ! D29 D(6,3,5,24) 167.4168 calculate D2E/DX2 analytically ! ! D30 D(6,3,5,25) 46.8405 calculate D2E/DX2 analytically ! ! D31 D(30,3,5,4) 165.4562 calculate D2E/DX2 analytically ! ! D32 D(30,3,5,24) 48.7404 calculate D2E/DX2 analytically ! ! D33 D(30,3,5,25) -71.8359 calculate D2E/DX2 analytically ! ! D34 D(1,3,6,7) -80.4947 calculate D2E/DX2 analytically ! ! D35 D(1,3,6,31) 160.5887 calculate D2E/DX2 analytically ! ! D36 D(1,3,6,32) 45.6902 calculate D2E/DX2 analytically ! ! D37 D(5,3,6,7) 37.3011 calculate D2E/DX2 analytically ! ! D38 D(5,3,6,31) -81.6154 calculate D2E/DX2 analytically ! ! D39 D(5,3,6,32) 163.486 calculate D2E/DX2 analytically ! ! D40 D(30,3,6,7) 158.7204 calculate D2E/DX2 analytically ! ! D41 D(30,3,6,31) 39.8038 calculate D2E/DX2 analytically ! ! D42 D(30,3,6,32) -75.0947 calculate D2E/DX2 analytically ! ! D43 D(2,4,5,3) -50.9565 calculate D2E/DX2 analytically ! ! D44 D(2,4,5,24) 63.6109 calculate D2E/DX2 analytically ! ! D45 D(2,4,5,25) -172.0193 calculate D2E/DX2 analytically ! ! D46 D(9,4,5,3) 108.7469 calculate D2E/DX2 analytically ! ! D47 D(9,4,5,24) -136.6856 calculate D2E/DX2 analytically ! ! D48 D(9,4,5,25) -12.3159 calculate D2E/DX2 analytically ! ! D49 D(2,4,9,10) 173.2291 calculate D2E/DX2 analytically ! ! D50 D(2,4,9,11) 2.3226 calculate D2E/DX2 analytically ! ! D51 D(5,4,9,10) 17.7072 calculate D2E/DX2 analytically ! ! D52 D(5,4,9,11) -153.1993 calculate D2E/DX2 analytically ! ! D53 D(3,5,24,48) 54.9891 calculate D2E/DX2 analytically ! ! D54 D(3,5,24,49) -65.8358 calculate D2E/DX2 analytically ! ! D55 D(3,5,24,50) 175.7115 calculate D2E/DX2 analytically ! ! D56 D(4,5,24,48) -50.2272 calculate D2E/DX2 analytically ! ! D57 D(4,5,24,49) -171.0521 calculate D2E/DX2 analytically ! ! D58 D(4,5,24,50) 70.4951 calculate D2E/DX2 analytically ! ! D59 D(25,5,24,48) -179.8668 calculate D2E/DX2 analytically ! ! D60 D(25,5,24,49) 59.3083 calculate D2E/DX2 analytically ! ! D61 D(25,5,24,50) -59.1445 calculate D2E/DX2 analytically ! ! D62 D(3,5,25,51) -54.5332 calculate D2E/DX2 analytically ! ! D63 D(3,5,25,52) -176.0932 calculate D2E/DX2 analytically ! ! D64 D(3,5,25,53) 66.0563 calculate D2E/DX2 analytically ! ! D65 D(4,5,25,51) 55.7001 calculate D2E/DX2 analytically ! ! D66 D(4,5,25,52) -65.8599 calculate D2E/DX2 analytically ! ! D67 D(4,5,25,53) 176.2895 calculate D2E/DX2 analytically ! ! D68 D(24,5,25,51) -176.9469 calculate D2E/DX2 analytically ! ! D69 D(24,5,25,52) 61.4931 calculate D2E/DX2 analytically ! ! D70 D(24,5,25,53) -56.3574 calculate D2E/DX2 analytically ! ! D71 D(3,6,7,8) -98.955 calculate D2E/DX2 analytically ! ! D72 D(3,6,7,13) 95.221 calculate D2E/DX2 analytically ! ! D73 D(31,6,7,8) 22.1413 calculate D2E/DX2 analytically ! ! D74 D(31,6,7,13) -143.6827 calculate D2E/DX2 analytically ! ! D75 D(32,6,7,8) 135.4566 calculate D2E/DX2 analytically ! ! D76 D(32,6,7,13) -30.3674 calculate D2E/DX2 analytically ! ! D77 D(6,7,13,12) -139.0425 calculate D2E/DX2 analytically ! ! D78 D(6,7,13,17) -13.9197 calculate D2E/DX2 analytically ! ! D79 D(6,7,13,18) 102.3783 calculate D2E/DX2 analytically ! ! D80 D(8,7,13,12) 54.8771 calculate D2E/DX2 analytically ! ! D81 D(8,7,13,17) 179.9999 calculate D2E/DX2 analytically ! ! D82 D(8,7,13,18) -63.7021 calculate D2E/DX2 analytically ! ! D83 D(4,9,11,12) 106.1383 calculate D2E/DX2 analytically ! ! D84 D(4,9,11,33) -17.9908 calculate D2E/DX2 analytically ! ! D85 D(4,9,11,34) -135.0058 calculate D2E/DX2 analytically ! ! D86 D(10,9,11,12) -65.0263 calculate D2E/DX2 analytically ! ! D87 D(10,9,11,33) 170.8445 calculate D2E/DX2 analytically ! ! D88 D(10,9,11,34) 53.8295 calculate D2E/DX2 analytically ! ! D89 D(9,11,12,13) -49.9216 calculate D2E/DX2 analytically ! ! D90 D(9,11,12,14) -175.3435 calculate D2E/DX2 analytically ! ! D91 D(9,11,12,19) 67.799 calculate D2E/DX2 analytically ! ! D92 D(33,11,12,13) 74.4486 calculate D2E/DX2 analytically ! ! D93 D(33,11,12,14) -50.9733 calculate D2E/DX2 analytically ! ! D94 D(33,11,12,19) -167.8307 calculate D2E/DX2 analytically ! ! D95 D(34,11,12,13) -170.3498 calculate D2E/DX2 analytically ! ! D96 D(34,11,12,14) 64.2283 calculate D2E/DX2 analytically ! ! D97 D(34,11,12,19) -52.6291 calculate D2E/DX2 analytically ! ! D98 D(11,12,13,7) 59.8689 calculate D2E/DX2 analytically ! ! D99 D(11,12,13,17) -68.9634 calculate D2E/DX2 analytically ! ! D100 D(11,12,13,18) 169.6606 calculate D2E/DX2 analytically ! ! D101 D(14,12,13,7) -176.8559 calculate D2E/DX2 analytically ! ! D102 D(14,12,13,17) 54.3117 calculate D2E/DX2 analytically ! ! D103 D(14,12,13,18) -67.0642 calculate D2E/DX2 analytically ! ! D104 D(19,12,13,7) -58.0147 calculate D2E/DX2 analytically ! ! D105 D(19,12,13,17) 173.153 calculate D2E/DX2 analytically ! ! D106 D(19,12,13,18) 51.7771 calculate D2E/DX2 analytically ! ! D107 D(11,12,14,15) 73.2202 calculate D2E/DX2 analytically ! ! D108 D(11,12,14,20) -162.4492 calculate D2E/DX2 analytically ! ! D109 D(11,12,14,23) -46.4446 calculate D2E/DX2 analytically ! ! D110 D(13,12,14,15) -52.594 calculate D2E/DX2 analytically ! ! D111 D(13,12,14,20) 71.7365 calculate D2E/DX2 analytically ! ! D112 D(13,12,14,23) -172.2588 calculate D2E/DX2 analytically ! ! D113 D(19,12,14,15) -170.6274 calculate D2E/DX2 analytically ! ! D114 D(19,12,14,20) -46.2968 calculate D2E/DX2 analytically ! ! D115 D(19,12,14,23) 69.7078 calculate D2E/DX2 analytically ! ! D116 D(7,13,17,16) -179.4018 calculate D2E/DX2 analytically ! ! D117 D(7,13,17,39) -58.6489 calculate D2E/DX2 analytically ! ! D118 D(7,13,17,40) 58.7311 calculate D2E/DX2 analytically ! ! D119 D(12,13,17,16) -54.8642 calculate D2E/DX2 analytically ! ! D120 D(12,13,17,39) 65.8887 calculate D2E/DX2 analytically ! ! D121 D(12,13,17,40) -176.7313 calculate D2E/DX2 analytically ! ! D122 D(18,13,17,16) 69.2568 calculate D2E/DX2 analytically ! ! D123 D(18,13,17,39) -169.9903 calculate D2E/DX2 analytically ! ! D124 D(18,13,17,40) -52.6103 calculate D2E/DX2 analytically ! ! D125 D(7,13,18,41) -52.1558 calculate D2E/DX2 analytically ! ! D126 D(7,13,18,42) -170.937 calculate D2E/DX2 analytically ! ! D127 D(7,13,18,43) 66.5826 calculate D2E/DX2 analytically ! ! D128 D(12,13,18,41) -167.5836 calculate D2E/DX2 analytically ! ! D129 D(12,13,18,42) 73.6352 calculate D2E/DX2 analytically ! ! D130 D(12,13,18,43) -48.8452 calculate D2E/DX2 analytically ! ! D131 D(17,13,18,41) 70.1274 calculate D2E/DX2 analytically ! ! D132 D(17,13,18,42) -48.6538 calculate D2E/DX2 analytically ! ! D133 D(17,13,18,43) -171.1342 calculate D2E/DX2 analytically ! ! D134 D(12,14,15,16) 51.921 calculate D2E/DX2 analytically ! ! D135 D(12,14,15,35) 175.6704 calculate D2E/DX2 analytically ! ! D136 D(12,14,15,36) -69.3063 calculate D2E/DX2 analytically ! ! D137 D(20,14,15,16) -72.9569 calculate D2E/DX2 analytically ! ! D138 D(20,14,15,35) 50.7925 calculate D2E/DX2 analytically ! ! D139 D(20,14,15,36) 165.8158 calculate D2E/DX2 analytically ! ! D140 D(23,14,15,16) 172.7337 calculate D2E/DX2 analytically ! ! D141 D(23,14,15,35) -63.5169 calculate D2E/DX2 analytically ! ! D142 D(23,14,15,36) 51.5064 calculate D2E/DX2 analytically ! ! D143 D(12,14,20,21) 153.753 calculate D2E/DX2 analytically ! ! D144 D(15,14,20,21) -82.0732 calculate D2E/DX2 analytically ! ! D145 D(23,14,20,21) 34.4572 calculate D2E/DX2 analytically ! ! D146 D(12,14,23,22) -133.4859 calculate D2E/DX2 analytically ! ! D147 D(15,14,23,22) 105.381 calculate D2E/DX2 analytically ! ! D148 D(20,14,23,22) -13.0124 calculate D2E/DX2 analytically ! ! D149 D(14,15,16,17) -53.466 calculate D2E/DX2 analytically ! ! D150 D(14,15,16,37) 69.7188 calculate D2E/DX2 analytically ! ! D151 D(14,15,16,38) -174.5724 calculate D2E/DX2 analytically ! ! D152 D(35,15,16,17) -176.7368 calculate D2E/DX2 analytically ! ! D153 D(35,15,16,37) -53.5521 calculate D2E/DX2 analytically ! ! D154 D(35,15,16,38) 62.1567 calculate D2E/DX2 analytically ! ! D155 D(36,15,16,17) 67.163 calculate D2E/DX2 analytically ! ! D156 D(36,15,16,37) -169.6522 calculate D2E/DX2 analytically ! ! D157 D(36,15,16,38) -53.9434 calculate D2E/DX2 analytically ! ! D158 D(15,16,17,13) 55.0503 calculate D2E/DX2 analytically ! ! D159 D(15,16,17,39) -66.7393 calculate D2E/DX2 analytically ! ! D160 D(15,16,17,40) 177.2728 calculate D2E/DX2 analytically ! ! D161 D(37,16,17,13) -67.4929 calculate D2E/DX2 analytically ! ! D162 D(37,16,17,39) 170.7175 calculate D2E/DX2 analytically ! ! D163 D(37,16,17,40) 54.7296 calculate D2E/DX2 analytically ! ! D164 D(38,16,17,13) 175.9315 calculate D2E/DX2 analytically ! ! D165 D(38,16,17,39) 54.1419 calculate D2E/DX2 analytically ! ! D166 D(38,16,17,40) -61.846 calculate D2E/DX2 analytically ! ! D167 D(14,20,21,22) -50.5382 calculate D2E/DX2 analytically ! ! D168 D(14,20,21,44) -170.8482 calculate D2E/DX2 analytically ! ! D169 D(14,20,21,45) 70.989 calculate D2E/DX2 analytically ! ! D170 D(20,21,22,23) 45.8291 calculate D2E/DX2 analytically ! ! D171 D(20,21,22,46) -74.0102 calculate D2E/DX2 analytically ! ! D172 D(20,21,22,47) 164.2959 calculate D2E/DX2 analytically ! ! D173 D(44,21,22,23) 163.3445 calculate D2E/DX2 analytically ! ! D174 D(44,21,22,46) 43.5052 calculate D2E/DX2 analytically ! ! D175 D(44,21,22,47) -78.1887 calculate D2E/DX2 analytically ! ! D176 D(45,21,22,23) -74.9315 calculate D2E/DX2 analytically ! ! D177 D(45,21,22,46) 165.2292 calculate D2E/DX2 analytically ! ! D178 D(45,21,22,47) 43.5353 calculate D2E/DX2 analytically ! ! D179 D(21,22,23,14) -19.2187 calculate D2E/DX2 analytically ! ! D180 D(46,22,23,14) 101.6286 calculate D2E/DX2 analytically ! ! D181 D(47,22,23,14) -140.0514 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C20H30OS2 Framework group C1[X(C20H30OS2)] Deg. of freedom 153 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 3.287722 0.333164 1.797880 2 6 0 2.520364 -1.018173 1.678134 3 6 0 3.648550 0.719871 0.336251 4 6 0 2.469746 -1.241621 0.179467 5 6 0 3.776864 -0.675943 -0.377940 6 6 0 2.612011 1.695844 -0.319786 7 6 0 1.274513 1.199040 -0.916793 8 8 0 1.206962 1.036276 -2.130435 9 6 0 1.369763 -1.444786 -0.558557 10 1 0 1.475347 -1.479105 -1.638758 11 6 0 -0.043481 -1.444902 -0.061485 12 6 0 -0.850063 -0.154692 -0.473886 13 6 0 -0.081839 1.189528 -0.143921 14 6 0 -2.264630 -0.216025 0.200292 15 6 0 -2.158941 0.062405 1.716543 16 6 0 -1.394111 1.351831 2.043149 17 6 0 -0.005994 1.393336 1.381238 18 6 0 -0.752559 2.447927 -0.776315 19 1 0 -0.983700 -0.188335 -1.558680 20 16 0 -3.475197 0.953089 -0.611039 21 6 0 -4.961303 -0.004903 -0.152713 22 6 0 -4.720213 -1.448296 -0.570520 23 16 0 -3.029696 -1.942390 -0.036369 24 6 0 5.026789 -1.429183 0.140301 25 6 0 3.902558 -0.603691 -1.904775 26 1 0 4.195578 0.218805 2.395841 27 1 0 2.689243 1.107429 2.283182 28 1 0 1.539213 -1.001469 2.152457 29 1 0 3.075426 -1.828495 2.163756 30 1 0 4.606966 1.251567 0.306791 31 1 0 3.100981 2.176898 -1.171318 32 1 0 2.396955 2.481846 0.412777 33 1 0 -0.068250 -1.572205 1.021857 34 1 0 -0.578436 -2.298513 -0.487586 35 1 0 -3.160957 0.091588 2.154193 36 1 0 -1.650703 -0.787690 2.185756 37 1 0 -1.991523 2.216323 1.737031 38 1 0 -1.277935 1.428427 3.129967 39 1 0 0.611478 0.618996 1.832335 40 1 0 0.474224 2.351853 1.606520 41 1 0 -0.067533 3.300536 -0.703454 42 1 0 -1.670254 2.732636 -0.265402 43 1 0 -0.967766 2.280704 -1.832648 44 1 0 -5.809807 0.434134 -0.684962 45 1 0 -5.144189 0.073993 0.922366 46 1 0 -4.798130 -1.555206 -1.654635 47 1 0 -5.431131 -2.127341 -0.091111 48 1 0 5.055901 -1.549907 1.224703 49 1 0 5.935030 -0.893562 -0.156131 50 1 0 5.066747 -2.428998 -0.304127 51 1 0 3.097942 -0.044512 -2.377252 52 1 0 3.917200 -1.613626 -2.329898 53 1 0 4.850207 -0.122547 -2.170948 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4997342 0.1479711 0.1412656 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 2529.2127223745 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 = 2529.1312983790 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= 26587587. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 2949. Iteration 1 A*A^-1 deviation from orthogonality is 2.36D-15 for 2957 1012. Iteration 1 A^-1*A deviation from unit magnitude is 6.33D-15 for 2949. Iteration 1 A^-1*A deviation from orthogonality is 3.13D-15 for 2955 2311. Error on total polarization charges = 0.01152 SCF Done: E(RB3LYP) = -1651.88278070 A.U. after 1 cycles NFock= 1 Conv=0.32D-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= 8.84D+01 1.29D+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= 2.04D-01 2.47D-01. 3 vectors produced by pass 2 Test12= 1.29D-12 3.33D-08 XBig12= 2.83D-03 2.08D-02. 3 vectors produced by pass 3 Test12= 1.29D-12 3.33D-08 XBig12= 9.48D-06 6.46D-04. 3 vectors produced by pass 4 Test12= 1.29D-12 3.33D-08 XBig12= 2.91D-08 2.94D-05. 3 vectors produced by pass 5 Test12= 1.29D-12 3.33D-08 XBig12= 7.27D-11 1.74D-06. 3 vectors produced by pass 6 Test12= 1.29D-12 3.33D-08 XBig12= 2.17D-13 9.66D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 21 with 3 vectors. Calculating GIAO nuclear magnetic shielding tensors. SCF GIAO Magnetic shielding tensor (ppm): 1 C Isotropic = 160.9729 Anisotropy = 24.9439 XX= 148.9662 YX= 4.5421 ZX= -9.7197 XY= 4.4691 YY= 162.5613 ZY= -6.3382 XZ= -8.1547 YZ= -4.8551 ZZ= 171.3911 Eigenvalues: 145.4673 159.8491 177.6021 2 C Isotropic = 164.7943 Anisotropy = 20.7068 XX= 151.4158 YX= 1.6802 ZX= 5.3760 XY= 9.9401 YY= 170.6430 ZY= 5.1396 XZ= -2.9741 YZ= 7.2734 ZZ= 172.3240 Eigenvalues: 149.7840 166.0000 178.5988 3 C Isotropic = 139.7068 Anisotropy = 25.4190 XX= 136.3319 YX= -4.9491 ZX= -2.9214 XY= 5.2012 YY= 152.2196 ZY= 8.6291 XZ= 1.4445 YZ= 12.8739 ZZ= 130.5690 Eigenvalues: 126.0850 136.3827 156.6528 4 C Isotropic = 47.3065 Anisotropy = 141.0222 XX= 28.3871 YX= -12.7444 ZX= 33.5266 XY= -16.0139 YY= 139.4822 ZY= 0.2632 XZ= 29.5739 YZ= 10.0667 ZZ= -25.9499 Eigenvalues: -41.0550 41.6532 141.3213 5 C Isotropic = 140.6843 Anisotropy = 9.6771 XX= 136.1865 YX= 3.3234 ZX= -12.2364 XY= -1.6566 YY= 145.8718 ZY= 3.1147 XZ= -4.1682 YZ= 0.3215 ZZ= 139.9946 Eigenvalues: 129.4889 145.4284 147.1357 6 C Isotropic = 145.2485 Anisotropy = 20.1450 XX= 149.9566 YX= 5.9323 ZX= 15.5721 XY= 7.0118 YY= 144.6393 ZY= -9.8172 XZ= 8.6268 YZ= -2.8968 ZZ= 141.1496 Eigenvalues: 127.8991 149.1679 158.6785 7 C Isotropic = -24.1042 Anisotropy = 188.0186 XX= -83.5947 YX= -41.5985 ZX= -0.7605 XY= -40.4527 YY= 88.4603 ZY= -23.5513 XZ= 2.6054 YZ= -27.2539 ZZ= -77.1782 Eigenvalues: -94.4547 -79.0995 101.2415 8 O Isotropic = -253.3112 Anisotropy = 882.0492 XX= -312.1460 YX= -118.9591 ZX= 78.3592 XY= -129.0057 YY= 291.8407 ZY= -106.9690 XZ= 14.9831 YZ= -161.3206 ZZ= -739.6283 Eigenvalues: -758.9545 -335.7007 334.7216 9 C Isotropic = 67.4520 Anisotropy = 147.5800 XX= 36.5798 YX= -8.0367 ZX= 37.9422 XY= -8.1921 YY= 164.7972 ZY= -1.2726 XZ= 40.9596 YZ= -11.8091 ZZ= 0.9790 Eigenvalues: -24.5078 61.0251 165.8387 10 H Isotropic = 26.5637 Anisotropy = 7.2169 XX= 31.3679 YX= 0.5761 ZX= 0.5539 XY= -0.1963 YY= 25.1454 ZY= 1.1031 XZ= -0.8359 YZ= 1.7698 ZZ= 23.1776 Eigenvalues: 22.4154 25.9007 31.3749 11 C Isotropic = 156.7325 Anisotropy = 30.8332 XX= 173.1315 YX= -4.2969 ZX= -9.7276 XY= -7.7136 YY= 168.3869 ZY= -6.2965 XZ= -1.4511 YZ= -3.7766 ZZ= 128.6791 Eigenvalues: 127.1766 165.7330 177.2880 12 C Isotropic = 131.2090 Anisotropy = 17.9761 XX= 141.9885 YX= 8.6828 ZX= -0.0544 XY= -1.5812 YY= 131.3827 ZY= 2.0137 XZ= 2.1683 YZ= 2.6279 ZZ= 120.2557 Eigenvalues: 119.7856 130.6483 143.1930 13 C Isotropic = 135.0876 Anisotropy = 23.3929 XX= 147.0554 YX= 0.5883 ZX= -12.8263 XY= -4.4707 YY= 133.7241 ZY= -0.2456 XZ= -6.2992 YZ= -2.0458 ZZ= 124.4834 Eigenvalues: 120.7414 133.8386 150.6829 14 C Isotropic = 100.8182 Anisotropy = 50.9439 XX= 101.8650 YX= -3.9329 ZX= 7.8161 XY= 1.5703 YY= 134.6011 ZY= -1.3588 XZ= 20.1492 YZ= -3.5125 ZZ= 65.9885 Eigenvalues: 61.1324 106.5414 134.7808 15 C Isotropic = 150.2951 Anisotropy = 35.8349 XX= 138.3527 YX= 6.4884 ZX= 6.1567 XY= 14.0175 YY= 157.5401 ZY= 10.6872 XZ= 14.5699 YZ= 13.1853 ZZ= 154.9925 Eigenvalues: 132.3889 144.3114 174.1850 16 C Isotropic = 167.6199 Anisotropy = 16.9203 XX= 171.7879 YX= 9.5384 ZX= -0.0684 XY= 8.7851 YY= 166.7484 ZY= 2.8902 XZ= -1.5829 YZ= 3.7376 ZZ= 164.3234 Eigenvalues: 158.1498 165.8098 178.9001 17 C Isotropic = 163.2280 Anisotropy = 6.1820 XX= 166.7798 YX= 1.4042 ZX= -0.8279 XY= 3.3854 YY= 156.9664 ZY= 1.7789 XZ= 1.5228 YZ= -3.4739 ZZ= 165.9379 Eigenvalues: 156.3282 166.0066 167.3494 18 C Isotropic = 163.8083 Anisotropy = 28.7844 XX= 154.4539 YX= -10.2156 ZX= 7.3829 XY= -15.3599 YY= 169.9509 ZY= -9.0636 XZ= 2.8268 YZ= -7.3621 ZZ= 167.0200 Eigenvalues: 147.2399 161.1871 182.9979 19 H Isotropic = 28.6435 Anisotropy = 3.3818 XX= 29.4848 YX= -0.1964 ZX= -0.4158 XY= 0.2161 YY= 25.7247 ZY= -0.1343 XZ= -0.5808 YZ= -0.0274 ZZ= 30.7209 Eigenvalues: 25.7234 29.3090 30.8980 20 S Isotropic = 398.4387 Anisotropy = 333.9802 XX= 576.7151 YX= -78.5900 ZX= 85.0471 XY= -113.2670 YY= 336.7597 ZY= 5.0283 XZ= 23.0470 YZ= -61.5004 ZZ= 281.8413 Eigenvalues: 268.9298 305.2942 621.0921 21 C Isotropic = 148.2994 Anisotropy = 38.8584 XX= 164.4238 YX= 8.8780 ZX= -1.0728 XY= 2.3349 YY= 170.4985 ZY= -2.5273 XZ= -17.8501 YZ= 2.9518 ZZ= 109.9760 Eigenvalues: 108.3576 162.3357 174.2051 22 C Isotropic = 150.2236 Anisotropy = 29.9934 XX= 162.6471 YX= -8.9022 ZX= 9.8741 XY= 8.8357 YY= 167.6609 ZY= 3.8239 XZ= 22.0350 YZ= 9.2072 ZZ= 120.3627 Eigenvalues: 114.2995 166.1520 170.2192 23 S Isotropic = 374.3868 Anisotropy = 450.7957 XX= 414.6827 YX= 212.5770 ZX= 53.7375 XY= 179.4837 YY= 513.3883 ZY= 42.4151 XZ= 61.7851 YZ= 31.4849 ZZ= 195.0893 Eigenvalues: 180.1099 268.1332 674.9172 24 C Isotropic = 165.8390 Anisotropy = 39.6995 XX= 178.9230 YX= -16.0264 ZX= 10.3937 XY= -15.7810 YY= 162.9795 ZY= -6.7996 XZ= 7.8773 YZ= -7.1245 ZZ= 155.6144 Eigenvalues: 151.3977 153.8139 192.3053 25 C Isotropic = 172.3909 Anisotropy = 24.2278 XX= 166.2212 YX= -0.4654 ZX= -5.9556 XY= -5.0000 YY= 162.6045 ZY= -0.2059 XZ= 3.2006 YZ= -3.4995 ZZ= 188.3471 Eigenvalues: 160.9455 167.6845 188.5428 26 H Isotropic = 29.4706 Anisotropy = 9.7873 XX= 31.0746 YX= 0.1721 ZX= 4.4035 XY= 0.2968 YY= 25.7910 ZY= 0.6909 XZ= 4.8604 YZ= 0.7767 ZZ= 31.5462 Eigenvalues: 25.6358 26.7805 35.9955 27 H Isotropic = 30.1342 Anisotropy = 6.2623 XX= 30.8123 YX= -2.1456 ZX= -0.3867 XY= -1.6382 YY= 29.9388 ZY= 3.4267 XZ= -0.9928 YZ= 3.6070 ZZ= 29.6516 Eigenvalues: 26.1190 29.9745 34.3091 28 H Isotropic = 29.0221 Anisotropy = 7.3471 XX= 33.7482 YX= -0.1309 ZX= -0.1589 XY= 0.1954 YY= 25.4000 ZY= -1.1451 XZ= -1.8319 YZ= -1.3304 ZZ= 27.9180 Eigenvalues: 24.8796 28.2666 33.9201 29 H Isotropic = 29.4567 Anisotropy = 9.8372 XX= 28.9918 YX= -2.3624 ZX= 1.3480 XY= -2.5440 YY= 30.7334 ZY= -5.6407 XZ= 1.2817 YZ= -4.6692 ZZ= 28.6447 Eigenvalues: 24.3566 27.9986 36.0148 30 H Isotropic = 29.6430 Anisotropy = 7.4917 XX= 33.2047 YX= 2.4040 ZX= -0.0750 XY= 3.2000 YY= 29.1574 ZY= -0.8160 XZ= 0.7515 YZ= -0.6226 ZZ= 26.5669 Eigenvalues: 26.1628 28.1287 34.6375 31 H Isotropic = 29.3092 Anisotropy = 6.9827 XX= 28.0346 YX= -0.4905 ZX= -1.1652 XY= 1.5116 YY= 30.6428 ZY= -5.1107 XZ= -0.3887 YZ= -2.5317 ZZ= 29.2501 Eigenvalues: 26.0242 27.9389 33.9643 32 H Isotropic = 29.3680 Anisotropy = 3.6506 XX= 30.6212 YX= -0.0418 ZX= -0.0133 XY= -0.3871 YY= 31.5825 ZY= 2.1552 XZ= -1.7953 YZ= -0.5452 ZZ= 25.9005 Eigenvalues: 25.6375 30.6648 31.8018 33 H Isotropic = 28.9838 Anisotropy = 6.0613 XX= 32.6266 YX= -1.1223 ZX= 0.1973 XY= -0.6215 YY= 26.4440 ZY= -2.7472 XZ= 1.5273 YZ= -1.2978 ZZ= 27.8808 Eigenvalues: 25.0097 28.9170 33.0246 34 H Isotropic = 28.9989 Anisotropy = 7.9174 XX= 33.2097 YX= 0.3739 ZX= 0.4476 XY= 2.6401 YY= 31.1913 ZY= 3.6733 XZ= -0.2120 YZ= 2.6818 ZZ= 22.5956 Eigenvalues: 21.5372 31.1823 34.2772 35 H Isotropic = 29.8930 Anisotropy = 6.0926 XX= 32.1288 YX= 2.3630 ZX= -1.6694 XY= 2.7898 YY= 25.5165 ZY= 0.9825 XZ= -1.6773 YZ= 1.0111 ZZ= 32.0335 Eigenvalues: 24.3371 31.3871 33.9547 36 H Isotropic = 29.4920 Anisotropy = 5.3923 XX= 27.9411 YX= 0.2124 ZX= 1.0981 XY= -0.6967 YY= 29.3856 ZY= -2.1362 XZ= 1.7674 YZ= -2.4944 ZZ= 31.1493 Eigenvalues: 27.0934 28.2957 33.0868 37 H Isotropic = 29.7278 Anisotropy = 6.8206 XX= 29.8871 YX= -2.5035 ZX= -0.3219 XY= -2.9882 YY= 31.8234 ZY= 1.4435 XZ= -0.6839 YZ= 2.3744 ZZ= 27.4729 Eigenvalues: 26.6294 28.2791 34.2748 38 H Isotropic = 30.1767 Anisotropy = 10.9147 XX= 28.0886 YX= 1.0521 ZX= -0.7801 XY= 1.1371 YY= 26.0477 ZY= 3.7426 XZ= -0.4186 YZ= 3.1836 ZZ= 36.3940 Eigenvalues: 24.5707 28.5063 37.4532 39 H Isotropic = 29.5898 Anisotropy = 11.9446 XX= 34.8663 YX= -4.9634 ZX= 1.8543 XY= -4.3207 YY= 26.9022 ZY= -0.4660 XZ= 2.6844 YZ= -1.2218 ZZ= 27.0009 Eigenvalues: 24.7498 26.4668 37.5529 40 H Isotropic = 30.2905 Anisotropy = 7.9872 XX= 32.5850 YX= 3.1184 ZX= 0.0001 XY= 3.1501 YY= 31.0788 ZY= 3.1083 XZ= 1.1204 YZ= 2.2908 ZZ= 27.2079 Eigenvalues: 25.6649 29.5914 35.6153 41 H Isotropic = 31.1673 Anisotropy = 8.9888 XX= 30.3020 YX= 1.7582 ZX= -0.0694 XY= 1.5611 YY= 36.2632 ZY= -1.5534 XZ= 0.7065 YZ= -3.0964 ZZ= 26.9366 Eigenvalues: 26.2641 30.0779 37.1598 42 H Isotropic = 29.7134 Anisotropy = 5.4102 XX= 32.7181 YX= 0.3184 ZX= -1.9856 XY= -2.2607 YY= 30.6007 ZY= -0.5145 XZ= -1.3801 YZ= -1.3221 ZZ= 25.8215 Eigenvalues: 25.2003 30.6197 33.3203 43 H Isotropic = 30.7339 Anisotropy = 7.4820 XX= 29.1422 YX= 0.8921 ZX= 1.2492 XY= -1.0112 YY= 28.7168 ZY= -3.5405 XZ= 1.7387 YZ= -1.8308 ZZ= 34.3426 Eigenvalues: 27.4652 29.0145 35.7219 44 H Isotropic = 28.6242 Anisotropy = 13.2858 XX= 35.6367 YX= -2.7996 ZX= 3.1349 XY= -4.2190 YY= 27.1816 ZY= -1.2161 XZ= 2.4168 YZ= -0.4117 ZZ= 23.0542 Eigenvalues: 22.4676 25.9235 37.4814 45 H Isotropic = 28.5686 Anisotropy = 10.5810 XX= 30.6346 YX= 0.7590 ZX= -5.0760 XY= 1.0192 YY= 24.9883 ZY= 1.9085 XZ= -5.3637 YZ= 1.7518 ZZ= 30.0828 Eigenvalues: 23.1032 26.9800 35.6226 46 H Isotropic = 28.6824 Anisotropy = 12.3734 XX= 29.0158 YX= 0.3606 ZX= 4.9955 XY= 0.1247 YY= 24.6853 ZY= 3.7324 XZ= 5.4955 YZ= 3.3147 ZZ= 32.3460 Eigenvalues: 22.6315 26.4843 36.9313 47 H Isotropic = 28.6877 Anisotropy = 12.9617 XX= 32.8931 YX= 4.9054 ZX= -1.0230 XY= 6.1990 YY= 29.8638 ZY= -1.8297 XZ= -0.8612 YZ= -1.1503 ZZ= 23.3064 Eigenvalues: 22.9720 25.7624 37.3289 48 H Isotropic = 30.1584 Anisotropy = 7.9756 XX= 31.0493 YX= -3.8004 ZX= 2.3113 XY= -4.0680 YY= 26.7427 ZY= -2.5800 XZ= 0.7799 YZ= -1.5409 ZZ= 32.6833 Eigenvalues: 24.2864 30.7134 35.4755 49 H Isotropic = 30.8566 Anisotropy = 9.6867 XX= 37.2545 YX= 1.0317 ZX= -1.1968 XY= -0.4853 YY= 27.5068 ZY= -0.3978 XZ= -0.1887 YZ= -0.4540 ZZ= 27.8086 Eigenvalues: 27.2026 28.0529 37.3144 50 H Isotropic = 30.8234 Anisotropy = 9.8324 XX= 29.8964 YX= -4.4493 ZX= -0.5516 XY= -4.0526 YY= 34.7387 ZY= 1.9152 XZ= 0.1822 YZ= 0.8017 ZZ= 27.8352 Eigenvalues: 27.0136 28.0783 37.3784 51 H Isotropic = 29.1279 Anisotropy = 9.5698 XX= 30.6250 YX= -4.4478 ZX= 1.1842 XY= -5.9392 YY= 25.4861 ZY= -1.6841 XZ= 2.3502 YZ= -2.5995 ZZ= 31.2725 Eigenvalues: 22.1687 29.7071 35.5077 52 H Isotropic = 30.8324 Anisotropy = 9.1378 XX= 28.4648 YX= -1.0075 ZX= -1.1070 XY= -1.1042 YY= 31.5121 ZY= 4.4291 XZ= -0.9853 YZ= 4.8116 ZZ= 32.5204 Eigenvalues: 27.3597 28.2133 36.9243 53 H Isotropic = 30.9108 Anisotropy = 9.2714 XX= 33.0607 YX= 2.1064 ZX= -3.5692 XY= 1.5702 YY= 27.7304 ZY= -1.4389 XZ= -4.2846 YZ= -1.7003 ZZ= 31.9413 Eigenvalues: 27.1061 28.5347 37.0917 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 3.91D+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= 2.34D+01 8.20D-01. 159 vectors produced by pass 2 Test12= 3.88D-14 1.00D-09 XBig12= 3.51D-01 9.37D-02. 159 vectors produced by pass 3 Test12= 3.88D-14 1.00D-09 XBig12= 7.87D-04 2.31D-03. 159 vectors produced by pass 4 Test12= 3.88D-14 1.00D-09 XBig12= 1.07D-06 1.12D-04. 83 vectors produced by pass 5 Test12= 3.88D-14 1.00D-09 XBig12= 9.24D-10 2.24D-06. 5 vectors produced by pass 6 Test12= 3.88D-14 1.00D-09 XBig12= 7.30D-13 6.07D-08. 3 vectors produced by pass 7 Test12= 3.88D-14 1.00D-09 XBig12= 9.51D-16 2.51D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 886 with 162 vectors. Isotropic polarizability for W= 0.000000 303.56 Bohr**3. Dipole-magnetic dipole polarizability for W= 0.000000: 1 2 3 1 0.220379D+02 0.354720D+02 -0.260915D+01 2 -0.191177D+02 0.112061D+02 0.743559D+02 3 -0.140896D+02 0.998969D+01 -0.306850D+02 DQ contribution to OR G for W= 0.000000: 1 2 3 1 0.246902D+02 0.501305D+02 0.402241D+02 2 -0.591356D+02 0.216835D+02 0.133492D+03 3 -0.341607D+02 0.129932D+02 -0.463737D+02 Optical Rotation G' tensor for W= 0.000000: 1 2 3 1 -0.356692D+01 -0.521420D+01 0.493261D+01 2 -0.521420D+01 0.109732D+01 -0.277573D+01 3 0.493261D+01 -0.277573D+01 0.502858D+01 OR G Eigenvalues: -7.6020 0.1689 9.9920 Iso= -0.8530 Eigenvectors: (1) 0.864466 0.441373 -0.240602 (2) -0.204526 0.746035 0.633720 (3) 0.459204 -0.498620 0.735194 w= 0.000000 a.u., Optical Rotation Beta= -0.8530 au. Molar Mass = 350.5764 grams/mole, [Alpha]D (static) = -94.05 deg. AAT (total): -0.0296 -0.0927 0.0699 0.0803 0.0192 0.0199 0.0052 0.0080 0.1263 -0.0727 -0.0341 -0.2048 0.4673 0.1156 0.1265 0.0573 -0.0921 0.0277 0.0582 -0.0186 -0.3058 -0.1178 0.1156 0.5372 0.1165 -0.1626 -0.1013 -0.0162 0.0369 0.1112 0.0367 -0.2152 -0.0899 -0.1867 -0.2601 0.1849 0.0448 -0.0518 0.3257 -0.0407 -0.0121 -0.1057 -0.0142 -0.1177 -0.1482 -0.2682 0.2365 0.9540 0.2127 -0.1812 -1.0759 -0.2097 0.1094 0.2884 -0.0361 -0.6706 -1.3964 1.0118 0.0807 -0.0530 0.9480 -0.5445 0.0047 0.1956 1.2630 0.5769 -1.9690 -0.2745 -0.1020 -0.9271 0.6326 0.0495 0.0379 0.0416 0.1181 -0.2336 0.0269 -0.2630 0.0533 0.2451 -0.0412 0.0288 -0.2086 -0.0236 -0.1556 -0.0696 0.0584 0.1365 0.0277 -0.0085 -0.0357 -0.0632 -0.1560 0.2048 0.0026 0.5486 0.0418 -0.0006 -0.0602 0.0056 0.0244 -0.0680 0.0059 -0.0112 -0.2438 -0.0556 -0.0564 0.0570 0.1561 -0.0549 0.1412 0.0814 0.1752 1.0287 -0.0082 -0.0089 -0.2498 0.0435 0.2720 0.0507 -0.2073 0.0550 -0.1300 -0.0275 0.4435 -0.2613 0.0317 0.0081 -0.0765 0.0496 -0.0102 -0.0329 0.0799 0.1251 -0.0542 0.0146 0.0100 0.0653 0.0077 -0.0156 -0.0392 -0.0615 -0.0551 0.0812 0.0254 0.0181 0.0968 0.0117 -0.0624 -0.1875 0.0660 0.1980 -0.0494 -0.0498 0.0322 0.0075 -0.0437 0.0658 0.2030 -0.1544 -0.0392 0.0615 0.0045 -0.2086 -0.0200 0.1135 -0.0236 0.0047 0.0022 0.0128 0.0169 0.0002 0.0848 0.1721 -0.1985 -0.1178 0.3895 -0.5096 -0.4103 0.1983 0.1024 -0.2835 -0.7943 -0.0447 -0.0863 -0.4021 -0.1357 0.0763 -0.1761 -0.2156 0.2316 0.6787 0.1341 -0.1487 0.2385 0.0924 0.2418 0.1229 0.0568 -0.0786 -0.2513 0.1225 -0.0640 0.3088 0.6571 -0.3371 0.1875 0.0302 0.0401 -0.0111 0.0703 -0.0268 -0.0083 0.0049 -0.0878 -0.0122 0.0522 0.2491 0.0762 -0.1975 -0.1264 0.0710 0.0317 0.0696 0.0698 -0.0173 0.0775 0.0239 -0.0114 -0.0935 0.0757 -0.0954 -0.1245 0.1189 -0.0204 -0.1135 0.0437 0.0958 0.2429 -0.2830 0.1530 0.2080 -0.1737 -0.0724 -0.2698 -0.1533 -0.0615 -0.0027 -0.0368 0.0749 0.2957 0.0821 -0.0287 0.1141 0.1809 0.0415 0.0112 0.0107 -0.1419 -0.1399 -0.0518 -0.0031 -0.0041 -0.0772 0.0413 -0.0594 -0.1510 0.0104 -0.0408 0.0454 0.0336 -0.1351 -0.0600 0.1706 -0.0653 0.0992 -0.0499 -0.0002 0.0692 0.0575 0.0883 -0.1532 -0.2329 0.1240 -0.1795 0.0503 0.0608 -0.2366 0.0155 0.2793 0.0606 -0.1626 -0.0002 0.0181 0.1535 -0.0304 0.0498 0.0730 -0.0995 0.1711 0.1041 0.0169 -0.2050 -0.0780 0.0053 -0.0866 0.0299 -0.0356 0.0002 -0.0427 -0.0441 -0.0834 0.0485 0.1870 0.0130 -0.1096 -0.0545 0.0232 0.1076 0.1326 0.2009 -0.1475 -0.1607 -0.0648 -0.1007 -0.1670 -0.0984 0.2686 0.1296 -0.0649 0.0889 0.1050 -0.0599 0.0284 0.0597 0.0610 -0.1050 -0.0668 0.0295 -0.1566 -0.2059 0.0388 -0.0395 0.0896 0.1063 0.0381 0.0743 -0.0737 -0.1864 -0.0838 0.0317 0.0705 -0.0356 -0.0865 0.0484 -0.1273 0.1618 0.1317 -0.0225 0.0237 -0.0788 0.0584 0.1195 -0.0476 0.0428 0.2963 0.1598 -0.0428 0.0332 0.1387 0.1401 0.0101 -0.0915 -0.0564 -0.3498 0.0842 0.0659 -0.1767 -0.0536 -0.2325 -0.0425 0.1165 0.0009 -0.0418 -0.2116 0.0326 0.1213 -0.0116 -0.2241 -0.1342 0.0686 0.0707 -0.0173 0.0177 0.1963 -0.0547 -0.0020 0.3368 0.1409 -0.0948 0.0931 0.0791 0.0454 -0.3727 0.0453 0.1162 -0.2558 -0.1543 0.1177 0.0288 0.0013 0.0857 -0.3677 0.0020 -0.0386 0.1825 0.1312 -0.1515 0.1342 0.0228 -0.0500 0.1263 -0.0714 0.0366 0.1861 0.0725 -0.1543 -0.1043 0.1616 0.1656 0.5314 0.0961 -0.0105 -0.1609 -0.3777 0.0078 -0.1203 -0.0233 0.0556 -0.1875 0.1414 -0.0023 -0.0315 0.1821 0.1517 0.2120 -0.4037 -0.1234 -0.0340 -0.2442 -0.0412 -0.0471 -0.0856 0.1497 -0.0314 0.0791 0.1412 0.1674 0.0780 0.0011 -0.1202 0.1701 -0.1281 0.2316 -0.3087 -0.2130 0.0506 -0.1443 -0.1338 -0.0386 -0.2881 -0.0050 0.0546 0.1108 0.0849 -0.1925 0.0374 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 -- -88.87717 -88.87302 -19.13035 -10.27529 -10.25877 Alpha occ. eigenvalues -- -10.22350 -10.22122 -10.20849 -10.20646 -10.19777 Alpha occ. eigenvalues -- -10.19705 -10.18976 -10.18922 -10.18616 -10.18582 Alpha occ. eigenvalues -- -10.18292 -10.18211 -10.18165 -10.18111 -10.17714 Alpha occ. eigenvalues -- -10.17489 -10.17114 -10.16186 -7.93811 -7.93393 Alpha occ. eigenvalues -- -5.90313 -5.89977 -5.89911 -5.89549 -5.89270 Alpha occ. eigenvalues -- -5.88849 -1.03393 -0.86811 -0.85910 -0.82709 Alpha occ. eigenvalues -- -0.78799 -0.77430 -0.75671 -0.75443 -0.73614 Alpha occ. eigenvalues -- -0.72930 -0.70171 -0.67411 -0.67223 -0.65710 Alpha occ. eigenvalues -- -0.64474 -0.62047 -0.60292 -0.58886 -0.58091 Alpha occ. eigenvalues -- -0.55539 -0.52020 -0.50685 -0.50095 -0.48752 Alpha occ. eigenvalues -- -0.48175 -0.48019 -0.46669 -0.45444 -0.45331 Alpha occ. eigenvalues -- -0.44211 -0.43855 -0.43499 -0.42939 -0.41903 Alpha occ. eigenvalues -- -0.41705 -0.40571 -0.40069 -0.39834 -0.39410 Alpha occ. eigenvalues -- -0.39186 -0.38366 -0.37873 -0.37193 -0.37068 Alpha occ. eigenvalues -- -0.36445 -0.36037 -0.35845 -0.35043 -0.34403 Alpha occ. eigenvalues -- -0.33997 -0.33500 -0.33288 -0.32529 -0.32213 Alpha occ. eigenvalues -- -0.31794 -0.31496 -0.30381 -0.30222 -0.29248 Alpha occ. eigenvalues -- -0.28925 -0.23822 -0.23392 -0.22986 -0.22543 Alpha virt. eigenvalues -- -0.01819 0.00333 0.01678 0.03945 0.06404 Alpha virt. eigenvalues -- 0.07223 0.07683 0.08375 0.09815 0.10563 Alpha virt. eigenvalues -- 0.11195 0.12045 0.12325 0.12873 0.13558 Alpha virt. eigenvalues -- 0.14197 0.14590 0.14694 0.14962 0.15321 Alpha virt. eigenvalues -- 0.16215 0.16624 0.16723 0.17235 0.17929 Alpha virt. eigenvalues -- 0.18086 0.18686 0.18748 0.19029 0.19523 Alpha virt. eigenvalues -- 0.19774 0.20448 0.20946 0.21588 0.21780 Alpha virt. eigenvalues -- 0.22032 0.22249 0.22642 0.23233 0.24053 Alpha virt. eigenvalues -- 0.24205 0.24746 0.25117 0.25329 0.25886 Alpha virt. eigenvalues -- 0.26442 0.26798 0.27897 0.28293 0.28625 Alpha virt. eigenvalues -- 0.29590 0.30909 0.31140 0.33107 0.34074 Alpha virt. eigenvalues -- 0.35915 0.36743 0.37611 0.38679 0.40235 Alpha virt. eigenvalues -- 0.40808 0.41036 0.43463 0.44165 0.45321 Alpha virt. eigenvalues -- 0.46154 0.47585 0.49378 0.50314 0.51245 Alpha virt. eigenvalues -- 0.51344 0.51838 0.52704 0.53499 0.53692 Alpha virt. eigenvalues -- 0.54935 0.55479 0.57134 0.57854 0.58390 Alpha virt. eigenvalues -- 0.58947 0.59746 0.60035 0.60872 0.61979 Alpha virt. eigenvalues -- 0.62499 0.63036 0.63465 0.64101 0.65107 Alpha virt. eigenvalues -- 0.65737 0.66445 0.67342 0.68025 0.68406 Alpha virt. eigenvalues -- 0.68957 0.70350 0.70681 0.71612 0.72275 Alpha virt. eigenvalues -- 0.72443 0.73185 0.74342 0.75463 0.76512 Alpha virt. eigenvalues -- 0.76988 0.77331 0.78919 0.79756 0.80311 Alpha virt. eigenvalues -- 0.81102 0.81515 0.82238 0.82585 0.83900 Alpha virt. eigenvalues -- 0.83913 0.84246 0.84762 0.84883 0.86040 Alpha virt. eigenvalues -- 0.86172 0.86355 0.86955 0.87021 0.87912 Alpha virt. eigenvalues -- 0.88254 0.88748 0.89245 0.89303 0.90085 Alpha virt. eigenvalues -- 0.90378 0.90676 0.91345 0.92054 0.93135 Alpha virt. eigenvalues -- 0.93392 0.93722 0.94230 0.94721 0.95191 Alpha virt. eigenvalues -- 0.95440 0.96499 0.96947 0.97193 0.98058 Alpha virt. eigenvalues -- 0.98252 0.98727 1.00129 1.00368 1.00866 Alpha virt. eigenvalues -- 1.01593 1.02231 1.02420 1.03467 1.04733 Alpha virt. eigenvalues -- 1.04770 1.06383 1.07360 1.08031 1.09241 Alpha virt. eigenvalues -- 1.11201 1.12170 1.13188 1.14430 1.14919 Alpha virt. eigenvalues -- 1.19222 1.20127 1.20549 1.24234 1.24695 Alpha virt. eigenvalues -- 1.27063 1.27354 1.29271 1.30736 1.32847 Alpha virt. eigenvalues -- 1.33068 1.34078 1.38111 1.39971 1.41002 Alpha virt. eigenvalues -- 1.41631 1.42873 1.43681 1.45562 1.46561 Alpha virt. eigenvalues -- 1.48428 1.49263 1.51587 1.52429 1.53466 Alpha virt. eigenvalues -- 1.55745 1.56505 1.58466 1.59401 1.60880 Alpha virt. eigenvalues -- 1.62160 1.64110 1.64482 1.65072 1.66950 Alpha virt. eigenvalues -- 1.68590 1.69881 1.70641 1.71334 1.73375 Alpha virt. eigenvalues -- 1.74545 1.74837 1.76481 1.77145 1.77930 Alpha virt. eigenvalues -- 1.78330 1.78701 1.80674 1.81545 1.82036 Alpha virt. eigenvalues -- 1.82700 1.84729 1.84789 1.85719 1.86221 Alpha virt. eigenvalues -- 1.87293 1.87356 1.88215 1.88971 1.90142 Alpha virt. eigenvalues -- 1.90379 1.91013 1.92013 1.93040 1.94172 Alpha virt. eigenvalues -- 1.94894 1.95100 1.96251 1.97996 1.98416 Alpha virt. eigenvalues -- 1.99060 2.00001 2.01360 2.01911 2.03169 Alpha virt. eigenvalues -- 2.04248 2.04626 2.05209 2.05446 2.05714 Alpha virt. eigenvalues -- 2.06445 2.06907 2.07588 2.08513 2.09027 Alpha virt. eigenvalues -- 2.09708 2.11804 2.12269 2.12639 2.13893 Alpha virt. eigenvalues -- 2.14339 2.14607 2.15530 2.16144 2.16848 Alpha virt. eigenvalues -- 2.17678 2.18596 2.18840 2.20269 2.20631 Alpha virt. eigenvalues -- 2.21665 2.23534 2.23800 2.24614 2.25525 Alpha virt. eigenvalues -- 2.26452 2.26915 2.28118 2.28237 2.30001 Alpha virt. eigenvalues -- 2.30981 2.31919 2.33062 2.33889 2.34519 Alpha virt. eigenvalues -- 2.36157 2.37224 2.38363 2.38808 2.40021 Alpha virt. eigenvalues -- 2.40939 2.41664 2.42213 2.43459 2.44406 Alpha virt. eigenvalues -- 2.45593 2.46839 2.47048 2.48603 2.48707 Alpha virt. eigenvalues -- 2.48995 2.49620 2.50186 2.51314 2.52851 Alpha virt. eigenvalues -- 2.54599 2.54703 2.55487 2.58185 2.58710 Alpha virt. eigenvalues -- 2.59798 2.61449 2.61758 2.63233 2.64767 Alpha virt. eigenvalues -- 2.65188 2.66505 2.67074 2.68329 2.68712 Alpha virt. eigenvalues -- 2.69106 2.69952 2.70068 2.71579 2.71753 Alpha virt. eigenvalues -- 2.73471 2.74070 2.75013 2.75339 2.76294 Alpha virt. eigenvalues -- 2.77796 2.79127 2.79574 2.80347 2.80738 Alpha virt. eigenvalues -- 2.81562 2.82214 2.83957 2.84646 2.85320 Alpha virt. eigenvalues -- 2.85810 2.87533 2.88691 2.88978 2.90222 Alpha virt. eigenvalues -- 2.90627 2.91643 2.92598 2.93249 2.94110 Alpha virt. eigenvalues -- 2.94765 2.95701 2.97949 2.99908 3.02174 Alpha virt. eigenvalues -- 3.03722 3.05306 3.06806 3.10782 3.14310 Alpha virt. eigenvalues -- 3.21410 3.22708 3.24373 3.25721 3.26332 Alpha virt. eigenvalues -- 3.28867 3.30256 3.33085 3.34559 3.35132 Alpha virt. eigenvalues -- 3.37418 3.37935 3.39103 3.43256 3.43750 Alpha virt. eigenvalues -- 3.44538 3.44597 3.45450 3.46088 3.47054 Alpha virt. eigenvalues -- 3.47770 3.49221 3.50326 3.50844 3.51456 Alpha virt. eigenvalues -- 3.51571 3.54164 3.55873 3.58085 3.59594 Alpha virt. eigenvalues -- 3.93815 4.00467 4.14819 4.21669 4.28864 Alpha virt. eigenvalues -- 4.34575 4.37402 4.39750 4.46144 4.46907 Alpha virt. eigenvalues -- 4.54557 4.56716 4.57830 4.58119 4.63602 Alpha virt. eigenvalues -- 4.67987 4.73060 4.75390 4.77736 4.83191 Alpha virt. eigenvalues -- 4.85558 4.90830 4.95184 Condensed to atoms (all electrons): Mulliken charges: 1 1 C -0.197658 2 C -0.238558 3 C -0.053079 4 C 0.120383 5 C -0.000313 6 C -0.253266 7 C 0.444087 8 O -0.509294 9 C -0.159691 10 H 0.100891 11 C -0.232821 12 C -0.042684 13 C -0.009838 14 C -0.287830 15 C -0.150144 16 C -0.197327 17 C -0.186458 18 C -0.327788 19 H 0.117709 20 S 0.090330 21 C -0.342507 22 C -0.329794 23 S 0.058507 24 C -0.315170 25 C -0.341910 26 H 0.104476 27 H 0.100873 28 H 0.104934 29 H 0.112424 30 H 0.093150 31 H 0.123150 32 H 0.113801 33 H 0.104444 34 H 0.132428 35 H 0.108736 36 H 0.116648 37 H 0.112202 38 H 0.101940 39 H 0.101089 40 H 0.098842 41 H 0.104699 42 H 0.124294 43 H 0.128017 44 H 0.157433 45 H 0.153565 46 H 0.154492 47 H 0.154164 48 H 0.103671 49 H 0.103097 50 H 0.106407 51 H 0.131890 52 H 0.099055 53 H 0.094302 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.007690 2 C -0.021200 3 C 0.040071 4 C 0.120383 5 C -0.000313 6 C -0.016315 7 C 0.444087 8 O -0.509294 9 C -0.058800 11 C 0.004051 12 C 0.075026 13 C -0.009838 14 C -0.287830 15 C 0.075240 16 C 0.016816 17 C 0.013473 18 C 0.029222 20 S 0.090330 21 C -0.031509 22 C -0.021137 23 S 0.058507 24 C -0.001994 25 C -0.016663 APT charges: 1 1 C 0.067799 2 C 0.058219 3 C 0.153193 4 C 0.008005 5 C 0.136727 6 C -0.114397 7 C 0.980572 8 O -0.900470 9 C -0.090992 10 H 0.020615 11 C 0.044637 12 C 0.056881 13 C -0.073041 14 C 0.451838 15 C -0.008758 16 C 0.141282 17 C 0.056625 18 C -0.000891 19 H -0.015419 20 S -0.270434 21 C 0.137081 22 C 0.151860 23 S -0.318770 24 C 0.086137 25 C 0.013148 26 H -0.059120 27 H -0.028163 28 H -0.024804 29 H -0.052906 30 H -0.088198 31 H -0.035258 32 H -0.006524 33 H -0.011201 34 H -0.016336 35 H -0.032406 36 H -0.035956 37 H -0.029996 38 H -0.072812 39 H -0.019055 40 H -0.047081 41 H -0.032246 42 H 0.018737 43 H 0.012708 44 H 0.003818 45 H -0.036224 46 H -0.040511 47 H -0.024844 48 H -0.016022 49 H -0.052354 50 H -0.037595 51 H 0.065355 52 H -0.035232 53 H -0.037221 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.019484 2 C -0.019491 3 C 0.064995 4 C 0.008005 5 C 0.136727 6 C -0.156179 7 C 0.980572 8 O -0.900470 9 C -0.070377 11 C 0.017101 12 C 0.041461 13 C -0.073041 14 C 0.451838 15 C -0.077120 16 C 0.038474 17 C -0.009510 18 C -0.001692 20 S -0.270434 21 C 0.104675 22 C 0.086505 23 S -0.318770 24 C -0.019833 25 C 0.006050 Electronic spatial extent (au): = 8393.2901 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.5773 Y= 0.9489 Z= 4.0506 Tot= 4.2001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -132.2658 YY= -158.0814 ZZ= -160.7247 XY= 3.0828 XZ= 3.7954 YZ= 4.1879 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.0915 YY= -7.7241 ZZ= -10.3674 XY= 3.0828 XZ= 3.7954 YZ= 4.1879 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -102.6186 YYY= 21.3760 ZZZ= 18.8162 XYY= 11.1227 XXY= -9.4506 XXZ= 0.9191 XZZ= -8.4117 YZZ= -7.0114 YYZ= -1.8217 XYZ= -4.4664 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7397.7354 YYYY= -1811.0999 ZZZZ= -1406.0923 XXXY= 145.9424 XXXZ= 62.2279 YYYX= 23.8264 YYYZ= 0.3274 ZZZX= 20.1657 ZZZY= 16.9780 XXYY= -1683.3680 XXZZ= -1607.2560 YYZZ= -533.0042 XXYZ= 14.6130 YYXZ= 9.7279 ZZXY= -12.5081 N-N= 2.529131298379D+03 E-N=-8.933111455575D+03 KE= 1.640930046878D+03 Exact polarizability: 368.898 6.661 277.503 15.202 -0.493 264.282 Approx polarizability: 397.788 7.240 344.597 24.757 -4.010 338.591 D2PCM: C-PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0030 -0.0027 0.0009 9.5796 10.4188 21.1530 Low frequencies --- 62.4280 79.0476 92.1369 Diagonal vibrational polarizability: 20.8875217 25.6053501 34.3783094 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 -- 62.4030 78.9759 92.1007 Red. masses -- 3.6613 5.3672 4.1809 Frc consts -- 0.0084 0.0197 0.0209 IR Inten -- 1.9263 1.9826 3.6333 Dip. str. -- 123.1482 100.1498 157.3775 Rot. str. -- 1.8856 -0.3695 -2.3858 E-M angle -- 75.9859 92.8376 97.1484 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.06 0.05 0.02 -0.13 0.02 -0.09 0.01 0.01 2 6 -0.09 -0.05 -0.03 -0.03 -0.10 -0.05 -0.08 0.00 -0.01 3 6 -0.02 -0.02 0.07 0.02 -0.06 0.04 -0.03 0.00 0.02 4 6 -0.02 -0.01 -0.04 -0.02 -0.02 -0.07 -0.03 0.00 -0.01 5 6 0.01 0.00 0.04 -0.01 -0.03 -0.04 0.00 -0.01 0.04 6 6 0.02 0.00 0.04 0.03 -0.01 0.10 0.00 -0.01 -0.05 7 6 0.03 0.03 -0.02 0.02 0.06 0.05 0.00 0.00 -0.07 8 8 0.07 0.06 -0.03 0.04 0.12 0.04 0.00 0.00 -0.07 9 6 0.01 0.02 -0.09 -0.03 0.03 -0.07 0.00 0.01 -0.06 10 1 0.05 0.05 -0.09 -0.05 0.08 -0.07 0.04 0.01 -0.05 11 6 0.00 0.00 -0.14 -0.02 0.04 -0.04 -0.01 0.00 -0.10 12 6 0.00 0.02 -0.08 0.00 0.05 0.01 -0.02 0.02 -0.04 13 6 0.00 0.02 -0.06 0.00 0.05 0.02 0.00 0.01 -0.06 14 6 0.02 0.00 -0.04 0.00 0.04 0.03 0.02 0.00 0.05 15 6 0.04 0.00 -0.04 -0.03 0.13 0.01 0.10 -0.03 0.04 16 6 0.00 0.03 -0.06 -0.03 0.14 -0.01 0.07 0.00 0.00 17 6 0.00 0.03 -0.06 -0.01 0.07 0.02 0.04 0.03 -0.07 18 6 0.00 0.01 -0.08 -0.01 0.04 0.00 -0.02 0.00 -0.07 19 1 -0.03 0.06 -0.07 -0.02 0.07 0.01 -0.08 0.03 -0.03 20 16 -0.03 -0.03 0.00 -0.02 -0.06 -0.09 -0.04 0.05 0.18 21 6 0.01 0.00 0.20 -0.02 -0.10 -0.16 -0.02 -0.09 -0.03 22 6 -0.05 -0.02 0.24 0.09 -0.12 -0.04 0.10 -0.01 -0.22 23 16 0.04 -0.01 -0.02 0.04 -0.01 0.21 0.01 0.00 0.06 24 6 -0.02 -0.03 0.08 -0.04 -0.10 -0.09 -0.03 -0.01 0.11 25 6 0.08 0.05 0.05 -0.02 0.06 -0.04 0.06 -0.02 0.05 26 1 -0.11 -0.09 0.08 0.02 -0.20 0.00 -0.11 0.01 0.04 27 1 -0.09 -0.07 0.05 0.05 -0.14 0.07 -0.11 0.01 -0.02 28 1 -0.12 -0.05 -0.08 -0.04 -0.07 -0.07 -0.10 0.00 -0.05 29 1 -0.13 -0.07 -0.02 -0.07 -0.14 -0.08 -0.10 0.01 0.01 30 1 -0.02 -0.02 0.13 0.03 -0.08 0.06 -0.03 0.00 0.05 31 1 0.06 0.00 0.07 0.04 0.04 0.13 0.03 -0.06 -0.06 32 1 0.00 -0.01 0.05 0.04 -0.05 0.15 0.00 0.02 -0.09 33 1 -0.04 -0.06 -0.15 0.00 0.01 -0.04 -0.03 -0.06 -0.11 34 1 0.00 0.03 -0.20 -0.04 0.06 -0.05 -0.01 0.02 -0.15 35 1 0.06 -0.04 -0.01 -0.04 0.14 -0.01 0.12 -0.06 0.09 36 1 0.09 0.02 -0.06 -0.03 0.15 0.06 0.15 -0.02 0.01 37 1 -0.02 0.01 -0.08 0.00 0.13 -0.07 0.03 -0.02 0.03 38 1 0.00 0.05 -0.06 -0.06 0.18 -0.01 0.13 0.01 -0.01 39 1 0.00 0.04 -0.06 -0.05 0.05 0.04 0.07 0.04 -0.09 40 1 -0.01 0.04 -0.07 0.02 0.06 0.01 0.03 0.04 -0.09 41 1 -0.02 0.02 -0.07 -0.04 0.06 0.05 -0.02 0.01 -0.09 42 1 -0.02 -0.01 -0.11 -0.05 0.00 -0.05 -0.01 0.01 -0.05 43 1 0.03 0.00 -0.09 0.05 0.04 -0.01 -0.04 -0.01 -0.06 44 1 -0.05 -0.02 0.27 0.01 -0.18 -0.26 0.00 -0.06 -0.04 45 1 0.12 0.05 0.21 -0.11 -0.04 -0.18 -0.10 -0.25 -0.03 46 1 -0.22 -0.08 0.25 0.23 -0.18 -0.05 0.30 0.16 -0.25 47 1 0.02 0.00 0.38 0.07 -0.12 -0.09 0.05 -0.12 -0.45 48 1 -0.08 -0.06 0.08 -0.05 -0.18 -0.10 -0.07 0.01 0.11 49 1 0.00 -0.03 0.15 -0.02 -0.10 -0.04 -0.01 -0.02 0.14 50 1 -0.01 -0.01 0.05 -0.06 -0.06 -0.16 -0.01 -0.02 0.13 51 1 0.11 0.07 0.03 0.00 0.12 0.00 0.08 -0.03 0.01 52 1 0.10 0.06 0.02 -0.06 0.08 -0.10 0.09 -0.03 0.05 53 1 0.10 0.05 0.11 0.00 0.04 -0.01 0.07 -0.02 0.08 4 5 6 A A A Frequencies -- 114.9152 141.9084 170.7335 Red. masses -- 4.9868 3.4619 6.1914 Frc consts -- 0.0388 0.0411 0.1063 IR Inten -- 1.0128 1.4597 4.1187 Dip. str. -- 35.1604 41.0371 96.2391 Rot. str. -- -3.5099 -1.6683 -6.3796 E-M angle -- 115.4742 111.1006 100.1387 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 -0.01 -0.11 0.06 -0.04 0.08 0.02 0.04 2 6 0.02 0.05 0.05 -0.06 0.03 0.00 0.07 0.01 0.09 3 6 0.06 -0.05 -0.04 -0.04 0.00 -0.04 0.03 0.00 0.02 4 6 -0.02 0.01 0.06 -0.04 -0.01 0.01 0.01 0.02 0.09 5 6 -0.02 -0.08 0.00 -0.03 -0.03 0.02 0.00 -0.02 0.05 6 6 0.05 -0.02 0.01 0.02 -0.01 -0.13 0.03 0.01 0.02 7 6 0.02 0.05 0.02 -0.03 0.03 -0.04 0.02 0.11 -0.09 8 8 0.01 0.07 0.02 -0.11 0.05 -0.04 0.05 0.38 -0.12 9 6 -0.03 0.04 0.08 -0.01 0.01 -0.03 0.01 0.06 0.08 10 1 -0.05 0.01 0.07 0.02 0.01 -0.03 0.03 0.09 0.08 11 6 -0.02 0.10 0.09 -0.02 0.02 -0.07 0.01 0.00 0.04 12 6 0.00 0.08 0.02 0.00 0.06 -0.01 0.00 -0.05 -0.05 13 6 -0.01 0.08 0.00 0.02 0.03 0.05 -0.01 -0.02 -0.09 14 6 -0.01 0.04 -0.02 0.02 0.03 -0.01 -0.01 -0.04 -0.03 15 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.05 -0.07 -0.03 16 6 -0.05 0.04 -0.01 0.06 -0.04 0.06 0.13 -0.13 0.00 17 6 -0.04 0.11 0.00 0.07 -0.08 0.06 0.08 -0.08 -0.10 18 6 -0.04 0.05 -0.03 0.03 0.10 0.19 -0.11 -0.04 -0.03 19 1 0.04 0.04 0.01 0.00 0.11 -0.01 0.01 -0.10 -0.05 20 16 -0.10 0.00 0.06 0.02 -0.03 -0.07 0.01 -0.03 -0.03 21 6 -0.02 -0.14 0.07 0.03 -0.02 -0.03 -0.03 0.04 -0.02 22 6 0.06 -0.10 -0.02 0.04 -0.05 0.06 -0.08 0.03 -0.01 23 16 0.13 0.00 -0.16 0.07 0.00 0.01 -0.12 -0.03 0.06 24 6 -0.05 -0.15 -0.03 -0.04 -0.01 0.09 0.00 -0.04 0.01 25 6 -0.09 -0.15 -0.01 -0.01 -0.12 0.02 -0.09 -0.08 0.04 26 1 0.13 -0.03 -0.05 -0.14 0.12 0.02 0.10 0.03 0.02 27 1 0.18 0.05 -0.01 -0.16 0.07 -0.11 0.09 0.02 0.05 28 1 0.03 0.14 0.07 -0.06 -0.01 0.00 0.10 0.00 0.15 29 1 -0.02 0.03 0.07 -0.02 0.06 0.02 0.11 0.01 0.06 30 1 0.08 -0.08 -0.10 -0.03 -0.02 -0.01 0.04 -0.01 -0.01 31 1 0.04 0.00 0.01 0.04 -0.12 -0.19 0.07 0.04 0.06 32 1 0.09 -0.03 0.04 0.08 0.08 -0.20 0.02 -0.01 0.04 33 1 0.00 0.17 0.10 -0.06 -0.04 -0.08 0.00 0.06 0.05 34 1 -0.02 0.07 0.15 -0.03 0.06 -0.14 0.05 -0.05 0.08 35 1 -0.01 -0.01 -0.01 0.00 0.05 -0.02 0.06 -0.02 -0.01 36 1 0.01 0.03 -0.01 -0.04 -0.02 -0.02 0.00 -0.12 -0.06 37 1 -0.08 0.02 -0.02 0.11 0.01 0.12 0.13 -0.09 0.12 38 1 -0.06 0.05 -0.01 0.07 -0.11 0.07 0.22 -0.22 0.00 39 1 0.01 0.15 0.02 0.00 -0.15 0.00 0.14 -0.07 -0.19 40 1 -0.10 0.14 -0.01 0.13 -0.13 0.12 0.07 -0.07 -0.09 41 1 -0.07 0.08 -0.03 0.04 0.09 0.29 -0.15 -0.01 -0.07 42 1 -0.06 0.01 -0.06 0.03 0.05 0.22 -0.09 -0.10 0.03 43 1 -0.01 0.02 -0.03 0.02 0.23 0.17 -0.16 -0.04 -0.02 44 1 -0.07 -0.16 0.15 0.03 -0.07 -0.06 -0.01 0.07 -0.03 45 1 0.03 -0.21 0.09 0.03 0.04 -0.04 -0.03 0.06 -0.02 46 1 0.00 -0.04 -0.02 0.00 -0.12 0.07 -0.05 0.03 -0.01 47 1 0.13 -0.17 -0.02 0.07 -0.02 0.13 -0.12 0.06 -0.02 48 1 -0.03 -0.13 -0.03 -0.03 0.13 0.11 0.06 0.02 0.02 49 1 -0.02 -0.22 -0.07 -0.03 -0.07 0.02 0.00 -0.10 -0.08 50 1 -0.14 -0.16 -0.01 -0.08 -0.07 0.22 -0.08 -0.07 0.07 51 1 -0.05 -0.08 0.01 -0.02 -0.15 -0.01 -0.05 -0.01 0.06 52 1 -0.23 -0.17 0.03 -0.01 -0.14 0.08 -0.23 -0.10 0.08 53 1 -0.05 -0.28 -0.08 -0.02 -0.12 -0.01 -0.05 -0.20 -0.04 7 8 9 A A A Frequencies -- 172.1045 178.1343 197.6777 Red. masses -- 3.3425 5.2290 2.2580 Frc consts -- 0.0583 0.0978 0.0520 IR Inten -- 0.2310 1.0030 0.6044 Dip. str. -- 5.3547 22.4631 12.1981 Rot. str. -- 2.8487 4.3854 -2.4645 E-M angle -- 63.5783 50.3815 119.9856 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.09 -0.03 -0.14 -0.04 0.04 0.02 -0.03 -0.04 2 6 -0.10 0.19 -0.03 -0.09 -0.06 0.03 -0.01 -0.01 -0.03 3 6 0.06 0.05 -0.03 -0.12 -0.01 0.04 0.00 -0.02 -0.04 4 6 -0.06 0.12 -0.03 -0.07 -0.05 0.03 0.04 -0.04 -0.03 5 6 -0.03 0.03 -0.01 -0.12 0.01 0.00 0.04 -0.04 -0.01 6 6 0.03 0.05 0.02 -0.06 0.02 0.02 -0.02 -0.01 0.00 7 6 0.03 0.00 0.04 -0.04 0.04 -0.02 -0.04 0.03 0.02 8 8 0.04 -0.01 0.04 -0.04 0.06 -0.02 -0.05 0.05 0.02 9 6 -0.02 -0.01 -0.05 -0.05 -0.09 0.03 0.03 0.01 -0.04 10 1 0.01 -0.06 -0.05 -0.08 -0.07 0.03 0.03 0.02 -0.04 11 6 -0.01 -0.04 -0.07 -0.01 -0.06 0.07 0.03 0.02 -0.03 12 6 0.01 -0.02 0.00 0.05 -0.04 0.04 0.00 0.01 0.01 13 6 0.01 -0.02 0.03 -0.01 0.00 -0.02 -0.04 0.04 0.02 14 6 0.02 -0.05 0.01 0.08 -0.03 0.03 0.01 -0.03 0.02 15 6 0.03 -0.08 0.01 0.07 -0.02 0.03 0.00 -0.04 0.02 16 6 -0.04 -0.04 0.02 0.01 0.03 0.00 -0.09 0.01 0.01 17 6 -0.03 0.03 0.03 -0.01 0.09 -0.03 -0.08 0.08 0.02 18 6 0.03 -0.02 0.01 -0.06 -0.05 -0.09 -0.06 0.03 0.00 19 1 0.00 0.02 0.00 0.05 -0.08 0.04 -0.01 0.03 0.01 20 16 0.07 -0.03 0.00 0.18 0.00 0.00 0.05 -0.01 0.00 21 6 0.04 0.04 -0.01 0.16 0.05 0.00 0.02 0.04 -0.01 22 6 -0.01 0.02 0.00 0.11 0.04 0.00 -0.01 0.03 0.00 23 16 -0.03 -0.04 0.02 0.11 -0.01 -0.04 -0.02 -0.02 0.01 24 6 -0.16 -0.16 0.02 -0.08 0.04 -0.08 0.09 0.07 0.06 25 6 0.01 0.02 -0.01 -0.22 0.04 -0.01 0.04 -0.15 -0.01 26 1 0.07 -0.03 -0.06 -0.15 -0.01 0.05 0.03 -0.05 -0.06 27 1 0.18 0.16 -0.01 -0.17 -0.06 0.03 0.04 -0.02 -0.02 28 1 -0.11 0.31 -0.08 -0.10 -0.10 0.02 -0.03 0.04 -0.08 29 1 -0.22 0.14 0.02 -0.06 -0.05 0.03 -0.06 -0.02 0.03 30 1 0.08 0.02 -0.08 -0.11 -0.03 0.09 -0.01 -0.01 -0.04 31 1 -0.02 0.09 0.02 -0.02 0.01 0.04 -0.03 0.00 0.00 32 1 0.02 0.02 0.05 -0.08 0.02 0.01 0.02 -0.03 0.03 33 1 -0.02 -0.10 -0.07 0.01 -0.03 0.07 0.04 0.00 -0.04 34 1 -0.01 -0.02 -0.12 -0.06 -0.04 0.10 0.03 0.03 -0.04 35 1 0.03 -0.14 0.03 0.07 -0.06 0.04 0.00 -0.11 0.02 36 1 0.08 -0.06 -0.01 0.11 0.01 0.04 0.06 -0.01 0.00 37 1 -0.08 -0.08 0.01 -0.04 -0.01 -0.01 -0.14 -0.04 -0.01 38 1 -0.05 -0.03 0.02 0.03 0.06 0.00 -0.10 0.03 0.01 39 1 0.01 0.10 0.08 0.05 0.15 0.00 -0.03 0.13 0.05 40 1 -0.10 0.07 0.00 -0.07 0.13 -0.09 -0.14 0.12 0.00 41 1 0.05 -0.03 -0.01 -0.02 -0.06 -0.26 -0.05 0.02 -0.05 42 1 0.04 0.01 0.01 0.02 0.04 -0.01 -0.04 0.05 0.02 43 1 0.02 -0.03 0.01 -0.17 -0.15 -0.05 -0.09 0.00 0.01 44 1 0.06 0.06 -0.03 0.16 0.07 0.01 0.04 0.06 -0.02 45 1 0.03 0.05 -0.01 0.16 0.06 0.00 0.01 0.05 -0.01 46 1 0.00 0.02 0.00 0.09 0.05 0.00 0.00 0.03 0.00 47 1 -0.04 0.05 -0.01 0.09 0.07 0.01 -0.03 0.05 0.00 48 1 -0.22 -0.20 0.01 -0.02 0.05 -0.08 -0.09 -0.18 0.04 49 1 -0.06 -0.31 0.07 -0.11 0.06 -0.13 0.04 0.31 0.35 50 1 -0.31 -0.15 -0.01 -0.08 0.04 -0.08 0.37 0.18 -0.16 51 1 0.10 0.15 -0.02 -0.25 0.01 0.04 0.15 0.00 -0.02 52 1 -0.14 0.02 -0.02 -0.21 0.04 -0.01 -0.20 -0.18 0.05 53 1 0.10 -0.13 0.02 -0.25 0.06 -0.06 0.14 -0.38 -0.07 10 11 12 A A A Frequencies -- 206.3294 219.1299 243.4766 Red. masses -- 1.7600 2.0050 2.4610 Frc consts -- 0.0441 0.0567 0.0860 IR Inten -- 1.2369 1.8244 2.3750 Dip. str. -- 23.9155 33.2138 38.9147 Rot. str. -- -22.1456 7.3359 -1.9646 E-M angle -- 157.7861 14.2038 96.4278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.02 0.04 -0.02 0.01 -0.04 0.03 -0.02 2 6 -0.03 0.03 0.03 -0.01 0.01 0.01 -0.02 0.03 -0.01 3 6 -0.02 0.02 0.01 0.00 -0.02 0.01 0.01 0.00 -0.01 4 6 -0.03 0.02 0.03 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 -0.04 0.03 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 6 6 -0.02 0.04 0.04 -0.02 -0.06 -0.04 0.06 -0.01 -0.06 7 6 0.02 -0.02 0.00 -0.05 -0.03 -0.05 0.03 0.01 -0.01 8 8 0.07 -0.06 0.01 -0.09 0.00 -0.05 -0.02 0.12 -0.02 9 6 -0.02 -0.01 0.01 -0.01 0.01 0.02 0.00 -0.06 0.01 10 1 0.01 -0.02 0.02 -0.03 0.00 0.02 -0.02 -0.07 0.00 11 6 -0.03 -0.02 -0.04 0.00 0.02 0.06 0.00 -0.07 0.04 12 6 0.00 0.00 -0.03 -0.01 0.00 0.03 0.03 -0.05 0.03 13 6 0.03 -0.02 -0.02 -0.02 0.00 -0.01 0.05 -0.06 0.04 14 6 0.00 0.02 -0.02 -0.01 0.02 0.02 0.00 0.00 -0.01 15 6 0.02 0.02 -0.02 0.01 0.01 0.02 -0.06 0.08 -0.02 16 6 0.06 -0.02 0.00 0.07 -0.02 0.05 -0.06 0.09 -0.07 17 6 0.05 -0.06 -0.02 0.04 0.01 -0.02 0.00 -0.05 0.04 18 6 0.06 0.01 0.02 -0.07 -0.02 0.00 0.03 -0.07 0.05 19 1 -0.01 0.02 -0.03 -0.01 -0.04 0.03 0.05 -0.05 0.03 20 16 -0.03 0.01 -0.01 0.00 0.00 -0.02 -0.01 -0.01 -0.01 21 6 -0.01 -0.02 0.00 0.00 0.01 -0.04 0.04 -0.03 0.14 22 6 0.01 -0.02 0.00 0.00 -0.01 0.02 0.02 0.04 -0.08 23 16 0.01 0.01 0.01 0.03 0.02 -0.03 -0.02 -0.01 0.00 24 6 -0.01 0.07 -0.03 -0.03 -0.08 0.02 0.00 -0.01 0.00 25 6 -0.10 -0.03 -0.01 0.08 0.12 0.03 0.02 0.03 0.00 26 1 0.04 -0.04 -0.03 0.07 -0.07 -0.05 -0.06 0.05 0.02 27 1 0.06 0.02 0.06 0.10 0.00 0.06 -0.06 0.04 -0.06 28 1 -0.02 0.05 0.03 -0.02 0.06 -0.01 -0.03 0.02 -0.03 29 1 -0.05 0.02 0.03 -0.06 -0.01 0.03 -0.02 0.04 0.01 30 1 -0.02 0.02 0.00 -0.02 0.01 -0.02 0.03 -0.02 0.01 31 1 -0.02 0.09 0.08 -0.01 -0.09 -0.05 0.06 -0.08 -0.10 32 1 -0.07 -0.01 0.07 -0.03 -0.03 -0.08 0.09 0.05 -0.11 33 1 -0.07 -0.05 -0.04 0.04 0.07 0.07 0.01 -0.06 0.04 34 1 -0.02 0.00 -0.08 0.00 -0.01 0.12 -0.01 -0.07 0.04 35 1 0.02 0.05 -0.02 0.01 0.06 0.02 -0.08 0.12 -0.06 36 1 -0.01 0.00 -0.03 -0.04 -0.02 0.01 -0.09 0.11 0.06 37 1 0.10 0.01 0.02 0.07 0.01 0.12 0.00 0.09 -0.19 38 1 0.08 -0.05 0.00 0.12 -0.08 0.04 -0.15 0.19 -0.06 39 1 0.03 -0.09 -0.04 0.08 0.03 -0.04 -0.12 -0.12 0.10 40 1 0.09 -0.08 0.00 0.01 0.02 -0.04 0.09 -0.10 0.06 41 1 0.05 0.00 0.09 -0.06 -0.02 -0.08 0.00 -0.05 0.10 42 1 0.03 -0.02 -0.01 -0.02 0.00 0.07 0.00 -0.10 0.02 43 1 0.10 0.05 0.00 -0.16 -0.05 0.03 0.08 -0.05 0.04 44 1 -0.02 -0.04 0.01 0.01 -0.02 -0.09 -0.05 0.04 0.33 45 1 0.00 -0.03 0.01 -0.04 0.05 -0.05 0.23 -0.16 0.18 46 1 0.01 -0.02 0.00 -0.03 -0.07 0.03 0.10 0.23 -0.11 47 1 0.02 -0.03 0.00 0.02 0.01 0.08 -0.01 -0.04 -0.24 48 1 -0.15 -0.26 -0.06 -0.24 -0.47 -0.02 -0.13 -0.21 -0.02 49 1 -0.05 0.31 0.27 0.00 0.08 0.38 -0.01 0.11 0.21 50 1 0.23 0.21 -0.33 0.13 0.07 -0.32 0.12 0.07 -0.18 51 1 0.04 0.19 0.02 0.11 0.16 0.04 0.02 0.05 0.01 52 1 -0.42 -0.04 0.02 0.11 0.17 -0.08 0.02 0.05 -0.03 53 1 0.03 -0.32 -0.07 0.10 0.15 0.14 0.02 0.05 0.03 13 14 15 A A A Frequencies -- 244.1474 261.6977 265.6219 Red. masses -- 3.4836 2.4160 3.2850 Frc consts -- 0.1223 0.0975 0.1366 IR Inten -- 3.7702 0.6546 2.9822 Dip. str. -- 61.6060 9.9795 44.7903 Rot. str. -- -0.1508 8.2818 14.0243 E-M angle -- 90.3034 39.1951 53.2497 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 0.05 -0.06 0.02 0.00 -0.08 -0.03 -0.05 2 6 0.03 -0.02 0.07 -0.04 0.01 0.01 -0.04 -0.04 -0.09 3 6 -0.01 -0.03 0.03 0.01 -0.02 0.01 -0.03 0.01 -0.03 4 6 0.01 -0.01 0.07 -0.01 -0.02 0.02 -0.04 0.00 -0.09 5 6 0.00 -0.02 0.03 -0.01 -0.02 0.00 -0.03 0.01 -0.05 6 6 -0.02 -0.06 -0.02 0.09 -0.01 -0.06 0.02 0.08 0.01 7 6 -0.04 -0.02 -0.03 0.06 0.01 -0.02 0.05 0.05 0.00 8 8 -0.07 -0.08 -0.03 0.03 0.06 -0.02 0.11 -0.04 0.01 9 6 0.01 0.07 0.05 -0.01 -0.03 0.02 -0.09 0.00 -0.01 10 1 0.05 0.07 0.05 -0.02 -0.05 0.02 -0.21 0.00 -0.02 11 6 0.00 0.10 -0.02 -0.01 0.00 0.03 -0.01 0.08 0.19 12 6 -0.03 0.07 -0.06 0.01 0.01 0.02 0.01 0.03 0.05 13 6 -0.03 0.09 -0.04 0.05 0.01 0.01 0.03 0.05 0.00 14 6 0.01 -0.03 -0.04 0.00 -0.03 0.03 -0.01 0.00 0.02 15 6 0.03 -0.05 -0.05 0.02 -0.04 0.03 0.02 -0.01 0.02 16 6 -0.03 -0.02 -0.05 -0.04 0.02 -0.05 0.09 -0.05 0.06 17 6 -0.03 0.04 -0.04 0.00 0.03 0.01 0.06 0.06 -0.01 18 6 0.09 0.20 0.02 0.13 0.05 0.00 0.04 0.05 -0.01 19 1 -0.02 0.07 -0.06 0.00 0.00 0.02 0.05 -0.05 0.05 20 16 0.04 -0.04 -0.02 0.01 -0.01 0.08 0.00 -0.06 -0.04 21 6 0.06 -0.01 0.11 -0.07 0.01 -0.12 0.00 -0.03 0.05 22 6 0.01 0.04 -0.06 -0.08 -0.06 0.06 -0.04 0.00 -0.05 23 16 -0.05 -0.07 0.04 -0.03 -0.03 -0.03 -0.06 -0.03 -0.02 24 6 0.02 -0.05 -0.06 0.02 0.01 -0.04 -0.05 0.05 0.06 25 6 -0.06 0.07 0.03 -0.04 0.03 0.00 0.08 -0.03 -0.04 26 1 0.06 -0.01 0.01 -0.08 0.05 0.05 -0.11 0.00 0.00 27 1 0.05 -0.01 0.07 -0.09 0.04 -0.06 -0.13 -0.05 -0.06 28 1 0.04 -0.01 0.09 -0.04 0.01 -0.01 -0.03 -0.08 -0.07 29 1 0.04 -0.01 0.07 -0.03 0.03 0.04 -0.02 -0.05 -0.11 30 1 -0.02 -0.01 0.01 0.04 -0.06 0.03 -0.01 -0.03 0.02 31 1 0.00 -0.09 -0.03 0.11 -0.11 -0.11 0.03 0.09 0.02 32 1 -0.03 -0.03 -0.06 0.13 0.06 -0.13 0.04 0.05 0.04 33 1 -0.04 0.13 -0.02 0.00 0.02 0.03 0.13 0.29 0.21 34 1 0.01 0.09 -0.02 -0.02 0.00 0.05 -0.10 0.01 0.43 35 1 0.04 -0.10 -0.02 0.03 -0.07 0.05 0.03 0.05 0.04 36 1 0.07 -0.04 -0.07 0.09 0.00 0.03 -0.04 -0.06 0.01 37 1 -0.07 -0.06 -0.06 -0.06 -0.03 -0.14 0.07 -0.02 0.16 38 1 -0.04 -0.01 -0.05 -0.08 0.12 -0.05 0.15 -0.14 0.06 39 1 0.00 0.04 -0.07 -0.02 0.05 0.06 0.15 0.12 -0.03 40 1 -0.05 0.04 -0.01 -0.02 0.04 0.01 -0.02 0.10 -0.02 41 1 0.17 0.13 0.15 0.14 0.03 0.11 0.03 0.05 0.01 42 1 0.09 0.22 0.00 0.09 0.05 -0.07 0.03 0.04 -0.02 43 1 0.14 0.32 -0.01 0.21 0.11 -0.03 0.05 0.05 -0.01 44 1 -0.01 0.06 0.28 0.04 -0.02 -0.32 -0.03 0.03 0.16 45 1 0.23 -0.11 0.15 -0.28 0.11 -0.16 0.11 -0.08 0.07 46 1 0.09 0.20 -0.09 -0.16 -0.22 0.08 -0.01 0.08 -0.06 47 1 -0.05 -0.01 -0.21 -0.05 0.02 0.21 -0.05 -0.03 -0.11 48 1 0.03 -0.17 -0.08 -0.04 -0.16 -0.06 -0.14 0.05 0.06 49 1 0.01 -0.01 -0.02 -0.01 0.16 0.10 -0.05 0.09 0.15 50 1 0.02 0.00 -0.17 0.16 0.09 -0.21 0.03 0.05 0.06 51 1 -0.12 0.02 0.08 -0.13 -0.09 0.01 0.11 -0.04 -0.11 52 1 0.05 0.10 -0.03 0.13 0.05 -0.02 0.11 -0.04 -0.01 53 1 -0.11 0.19 0.05 -0.13 0.21 0.01 0.10 -0.04 0.01 16 17 18 A A A Frequencies -- 268.6528 284.9598 300.6851 Red. masses -- 1.6890 2.2396 3.2650 Frc consts -- 0.0718 0.1071 0.1739 IR Inten -- 1.0496 2.2041 1.2084 Dip. str. -- 15.5856 30.8578 16.0328 Rot. str. -- -0.3712 9.3561 -5.1658 E-M angle -- 91.2935 34.9387 161.4956 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 -0.01 0.09 -0.02 -0.03 0.10 -0.05 0.02 2 6 -0.05 0.05 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 3 6 0.01 -0.02 -0.02 -0.03 0.00 -0.05 -0.02 0.01 0.00 4 6 -0.01 -0.03 0.02 -0.04 0.01 -0.01 -0.01 0.01 0.00 5 6 -0.02 -0.03 0.00 -0.03 -0.01 -0.02 -0.01 0.02 0.01 6 6 0.02 0.00 0.01 -0.09 0.01 0.07 -0.08 -0.02 0.04 7 6 0.01 0.03 0.03 -0.02 -0.01 -0.03 -0.05 -0.02 -0.02 8 8 0.01 0.00 0.04 0.04 0.05 -0.04 -0.05 0.00 -0.02 9 6 0.01 -0.08 0.00 -0.05 -0.01 0.01 0.00 0.00 -0.02 10 1 0.04 -0.14 0.01 -0.07 -0.03 0.01 0.03 0.01 -0.02 11 6 -0.02 -0.04 -0.05 -0.04 0.01 0.03 -0.01 -0.04 -0.05 12 6 0.02 0.01 -0.01 -0.04 -0.02 -0.03 -0.02 -0.01 0.04 13 6 0.01 0.02 0.02 -0.03 -0.03 -0.05 0.00 0.00 0.01 14 6 0.01 0.02 -0.03 -0.01 -0.01 0.00 0.00 -0.02 0.09 15 6 0.05 -0.01 -0.02 -0.06 0.00 0.00 0.07 0.12 0.08 16 6 0.04 -0.02 0.04 -0.04 -0.02 -0.04 0.10 0.16 -0.03 17 6 0.03 0.07 0.02 -0.04 -0.10 -0.04 0.10 0.05 -0.02 18 6 -0.05 -0.02 0.01 0.05 0.05 0.01 -0.01 0.02 0.06 19 1 0.04 0.05 -0.01 -0.06 -0.06 -0.02 -0.07 0.02 0.04 20 16 -0.03 -0.01 -0.04 0.04 0.03 0.04 0.04 -0.10 0.02 21 6 -0.01 -0.01 0.02 0.04 0.01 -0.01 -0.02 -0.01 -0.02 22 6 -0.01 0.01 -0.02 0.05 0.00 0.03 -0.08 -0.01 -0.04 23 16 -0.01 0.02 0.01 0.05 -0.01 0.02 -0.05 -0.02 -0.10 24 6 0.03 0.04 -0.01 -0.04 0.03 0.07 -0.01 0.04 0.04 25 6 -0.04 -0.02 0.00 0.05 -0.05 -0.01 0.00 -0.01 0.01 26 1 0.07 -0.08 -0.06 0.14 -0.09 -0.12 0.16 -0.16 -0.09 27 1 0.14 0.04 0.03 0.17 -0.01 0.05 0.21 -0.05 0.14 28 1 -0.07 0.15 -0.04 0.02 0.08 0.01 0.00 0.07 -0.01 29 1 -0.14 0.03 0.08 -0.04 -0.01 -0.02 -0.07 -0.05 0.00 30 1 0.02 -0.05 -0.05 -0.03 0.01 -0.12 -0.04 0.05 -0.04 31 1 0.02 -0.02 0.00 -0.11 0.17 0.14 -0.08 0.07 0.09 32 1 0.06 0.01 0.02 -0.16 -0.11 0.17 -0.13 -0.07 0.09 33 1 -0.06 -0.09 -0.06 -0.02 0.08 0.04 -0.04 -0.14 -0.06 34 1 -0.04 0.01 -0.12 -0.04 -0.02 0.09 0.00 0.00 -0.14 35 1 0.06 -0.04 0.01 -0.08 0.04 -0.05 0.09 0.16 0.12 36 1 0.07 -0.03 -0.07 -0.11 0.00 0.05 0.11 0.16 0.13 37 1 0.02 -0.01 0.12 -0.01 -0.01 -0.09 0.12 0.15 -0.13 38 1 0.06 -0.09 0.05 -0.05 0.03 -0.05 0.07 0.27 -0.04 39 1 0.10 0.13 0.03 -0.09 -0.15 -0.06 0.05 0.03 0.01 40 1 -0.04 0.11 -0.03 0.03 -0.14 0.01 0.16 0.03 -0.07 41 1 -0.09 0.01 -0.04 0.08 0.01 0.15 -0.10 0.07 0.32 42 1 -0.04 -0.05 0.04 0.01 0.04 -0.05 -0.13 -0.13 -0.07 43 1 -0.08 -0.06 0.02 0.14 0.15 -0.03 0.19 0.15 0.00 44 1 -0.04 0.00 0.08 0.05 -0.02 -0.05 0.02 0.06 -0.02 45 1 0.05 -0.04 0.04 0.00 0.03 -0.02 -0.02 -0.02 -0.02 46 1 0.01 0.04 -0.03 0.04 -0.03 0.04 -0.11 0.00 -0.04 47 1 0.00 -0.02 -0.05 0.04 0.02 0.05 -0.07 0.00 -0.02 48 1 0.01 -0.02 -0.02 -0.12 0.00 0.06 0.05 0.18 0.06 49 1 -0.01 0.15 0.05 -0.04 0.09 0.16 -0.01 -0.03 -0.08 50 1 0.14 0.07 -0.07 0.05 0.05 0.04 -0.07 -0.02 0.18 51 1 -0.26 -0.37 -0.02 -0.10 -0.32 -0.09 0.02 0.01 0.01 52 1 0.42 -0.02 0.02 0.43 -0.06 0.03 -0.04 -0.02 0.03 53 1 -0.24 0.40 0.01 -0.10 0.27 0.04 0.02 -0.05 0.00 19 20 21 A A A Frequencies -- 311.2150 329.5604 340.5827 Red. masses -- 1.3304 2.5836 2.1559 Frc consts -- 0.0759 0.1653 0.1473 IR Inten -- 2.3936 0.6859 8.9040 Dip. str. -- 30.6828 8.3031 104.2966 Rot. str. -- -35.7745 -2.0539 9.6176 E-M angle -- 166.5489 121.2122 74.4766 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 -0.01 -0.03 0.03 0.01 -0.04 0.05 -0.03 2 6 0.02 -0.01 0.01 0.03 -0.01 0.02 0.12 -0.05 0.03 3 6 -0.01 0.00 -0.01 0.03 0.00 0.01 -0.04 0.03 -0.04 4 6 0.01 -0.02 0.01 -0.01 0.04 0.02 0.02 -0.04 0.03 5 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 6 6 0.00 0.03 -0.01 0.06 0.00 -0.02 -0.03 0.10 0.02 7 6 0.00 0.04 0.00 0.03 -0.01 0.03 -0.01 0.08 0.02 8 8 0.03 -0.04 0.01 0.06 -0.03 0.03 0.04 -0.04 0.03 9 6 0.02 -0.04 0.01 -0.02 0.18 -0.01 0.02 -0.05 0.03 10 1 0.02 -0.05 0.01 0.01 0.25 -0.01 0.06 -0.02 0.04 11 6 0.02 0.00 0.02 -0.03 0.06 -0.08 0.00 -0.03 -0.04 12 6 0.02 -0.01 -0.02 -0.05 0.04 0.02 0.02 0.01 -0.02 13 6 -0.02 0.02 -0.02 -0.02 0.01 -0.01 -0.01 0.04 0.00 14 6 0.02 0.00 -0.02 -0.03 0.00 0.08 0.02 -0.01 -0.02 15 6 0.02 -0.02 -0.02 -0.09 0.04 0.09 0.04 0.03 -0.03 16 6 -0.01 -0.01 -0.01 0.01 0.00 0.07 0.01 0.06 -0.05 17 6 -0.02 0.00 -0.02 -0.02 -0.06 0.00 0.02 -0.01 0.00 18 6 -0.09 -0.01 0.03 -0.05 -0.06 -0.10 -0.07 0.04 0.05 19 1 0.03 -0.02 -0.02 -0.14 0.06 0.03 0.04 0.03 -0.02 20 16 0.01 0.01 0.01 0.05 -0.05 0.00 0.01 -0.01 0.02 21 6 0.00 0.02 -0.01 0.03 0.01 0.01 -0.01 0.00 -0.02 22 6 0.01 0.02 0.01 0.00 0.02 -0.02 -0.02 -0.01 0.00 23 16 0.01 0.02 0.01 0.00 -0.01 -0.03 -0.02 -0.02 -0.01 24 6 -0.01 -0.04 -0.02 0.00 -0.02 -0.04 -0.07 -0.07 0.01 25 6 0.01 0.01 0.00 -0.03 -0.06 0.00 0.04 -0.02 -0.01 26 1 -0.05 0.07 0.02 -0.07 0.10 0.07 -0.04 0.19 0.00 27 1 -0.08 0.01 -0.05 -0.11 0.02 -0.07 -0.15 -0.01 -0.09 28 1 0.02 -0.04 0.01 0.04 -0.08 0.06 0.15 -0.18 0.12 29 1 0.05 0.02 0.01 0.10 0.01 -0.03 0.26 0.01 -0.02 30 1 -0.01 -0.01 0.00 0.04 -0.02 0.03 -0.03 0.00 -0.05 31 1 0.00 0.02 -0.01 0.05 -0.09 -0.08 -0.04 0.16 0.05 32 1 0.02 0.02 0.00 0.12 0.07 -0.08 0.00 0.05 0.09 33 1 0.02 0.03 0.02 -0.08 -0.07 -0.09 -0.05 -0.08 -0.04 34 1 0.00 -0.01 0.05 0.05 0.07 -0.21 -0.01 0.01 -0.11 35 1 0.03 -0.06 -0.01 -0.11 0.14 0.03 0.04 0.01 -0.02 36 1 0.05 -0.01 -0.03 -0.18 0.01 0.15 0.07 0.07 -0.01 37 1 -0.03 -0.01 0.00 0.06 0.04 0.12 0.02 0.05 -0.11 38 1 -0.01 -0.01 -0.01 0.08 -0.03 0.07 -0.04 0.11 -0.05 39 1 -0.02 0.00 -0.03 -0.06 -0.15 -0.09 -0.05 -0.09 -0.03 40 1 -0.01 0.00 0.00 0.08 -0.13 0.06 0.10 -0.06 0.04 41 1 -0.33 0.15 0.52 -0.13 0.01 -0.08 0.02 -0.01 -0.25 42 1 -0.36 -0.36 -0.27 -0.12 -0.11 -0.20 0.10 0.18 0.28 43 1 0.36 0.19 -0.09 0.07 -0.13 -0.11 -0.39 -0.05 0.13 44 1 0.01 0.02 -0.03 0.04 0.05 0.03 0.01 0.01 -0.05 45 1 -0.02 0.03 -0.01 0.05 0.00 0.01 -0.05 0.00 -0.02 46 1 0.01 0.01 0.01 0.00 0.04 -0.02 -0.04 -0.03 0.00 47 1 0.01 0.02 0.01 -0.01 0.02 -0.03 -0.03 0.01 0.02 48 1 -0.03 -0.09 -0.02 -0.05 -0.20 -0.06 -0.17 -0.24 -0.01 49 1 0.01 -0.04 0.02 -0.01 0.08 0.10 -0.02 -0.06 0.17 50 1 -0.02 -0.02 -0.06 0.09 0.05 -0.20 -0.06 -0.01 -0.14 51 1 0.02 0.03 0.00 -0.14 -0.26 -0.04 0.01 -0.09 -0.05 52 1 0.00 0.02 -0.02 0.21 -0.08 0.06 0.15 -0.02 0.00 53 1 0.02 0.00 0.02 -0.14 0.15 -0.03 0.01 0.06 0.04 22 23 24 A A A Frequencies -- 359.9113 367.2265 377.5556 Red. masses -- 2.5959 3.3148 2.7977 Frc consts -- 0.1981 0.2634 0.2350 IR Inten -- 4.2386 1.1225 2.6837 Dip. str. -- 46.9821 12.1949 28.3565 Rot. str. -- 10.1860 0.4676 -0.9271 E-M angle -- 70.5882 60.4752 95.3946 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 0.01 0.02 -0.06 0.05 0.11 -0.06 -0.02 2 6 0.10 -0.08 0.00 -0.09 0.01 -0.04 0.09 -0.07 0.02 3 6 -0.01 0.03 0.00 0.03 0.01 0.06 0.01 -0.02 -0.04 4 6 -0.02 0.05 -0.01 -0.01 0.07 -0.04 -0.05 -0.03 0.02 5 6 -0.04 0.04 -0.01 0.01 0.03 0.01 -0.06 0.00 -0.01 6 6 0.00 0.00 -0.03 0.06 -0.01 -0.02 0.09 0.02 -0.09 7 6 0.00 -0.04 0.03 0.02 0.00 0.01 0.03 0.05 0.01 8 8 -0.08 0.01 0.02 0.00 -0.09 0.02 -0.02 -0.01 0.02 9 6 -0.03 0.13 -0.01 -0.01 0.11 -0.05 -0.06 -0.07 0.04 10 1 -0.05 0.24 -0.01 -0.06 0.12 -0.05 -0.03 -0.03 0.04 11 6 0.00 0.01 0.01 0.04 0.09 0.05 -0.09 -0.05 -0.05 12 6 0.01 -0.01 0.01 0.03 0.00 -0.04 0.00 0.03 0.00 13 6 0.04 -0.05 0.05 0.02 0.00 0.01 0.01 0.05 0.02 14 6 0.01 0.00 -0.02 0.02 -0.02 -0.08 -0.01 0.01 -0.02 15 6 0.14 -0.08 -0.02 0.00 0.04 -0.11 -0.07 0.02 -0.03 16 6 -0.02 0.00 -0.05 0.01 0.04 -0.10 0.00 -0.02 0.03 17 6 0.02 0.02 0.05 0.05 -0.03 0.00 0.00 0.04 0.02 18 6 0.06 -0.09 -0.02 -0.14 -0.06 0.11 -0.02 0.00 -0.06 19 1 0.06 0.01 0.01 0.09 -0.01 -0.05 0.01 0.07 0.00 20 16 -0.03 0.00 -0.03 0.02 0.07 0.05 0.02 0.05 0.02 21 6 -0.02 0.00 0.00 0.03 0.02 -0.03 0.04 0.00 -0.01 22 6 0.00 0.01 0.00 0.00 -0.01 0.03 0.01 -0.02 0.02 23 16 0.01 0.05 0.02 -0.02 -0.11 0.01 -0.01 -0.09 0.00 24 6 -0.11 0.02 0.08 0.01 0.03 0.00 -0.07 0.09 0.10 25 6 -0.04 -0.03 -0.01 -0.06 -0.04 0.01 0.00 0.09 0.01 26 1 0.06 0.01 -0.03 0.03 -0.19 0.01 0.16 -0.06 -0.10 27 1 0.00 -0.09 0.04 0.11 -0.04 0.13 0.15 -0.07 0.05 28 1 0.14 -0.16 0.10 -0.11 0.08 -0.09 0.13 -0.06 0.12 29 1 0.18 -0.10 -0.13 -0.19 -0.06 -0.03 0.13 -0.09 -0.06 30 1 -0.01 0.03 0.00 0.03 0.01 0.10 0.05 -0.08 -0.08 31 1 -0.01 -0.05 -0.06 0.10 -0.14 -0.08 0.12 -0.15 -0.17 32 1 0.00 0.05 -0.08 0.10 0.09 -0.12 0.20 0.14 -0.18 33 1 0.04 -0.01 0.01 0.13 0.23 0.07 -0.17 -0.15 -0.06 34 1 0.04 -0.01 0.00 0.05 0.00 0.22 -0.11 0.04 -0.18 35 1 0.19 -0.28 0.10 -0.01 0.08 -0.14 -0.09 0.10 -0.09 36 1 0.33 -0.04 -0.15 -0.03 0.06 -0.04 -0.16 -0.01 0.02 37 1 -0.07 -0.08 -0.20 0.06 0.05 -0.16 0.02 0.02 0.11 38 1 -0.14 0.12 -0.05 -0.08 0.07 -0.10 0.02 -0.11 0.04 39 1 0.02 0.05 0.11 -0.01 -0.06 0.02 0.04 0.04 -0.02 40 1 -0.01 0.04 0.01 0.10 -0.06 0.00 -0.03 0.04 0.04 41 1 0.02 -0.05 0.04 -0.21 0.00 0.00 -0.08 0.05 -0.02 42 1 0.00 -0.11 -0.13 -0.08 -0.12 0.25 -0.08 -0.05 -0.15 43 1 0.19 -0.12 -0.04 -0.31 -0.07 0.15 0.09 -0.04 -0.08 44 1 -0.03 -0.01 0.01 0.05 0.00 -0.07 0.03 -0.02 -0.01 45 1 0.00 0.01 0.00 -0.03 0.04 -0.04 0.03 0.01 -0.01 46 1 0.02 0.02 -0.01 -0.02 -0.05 0.03 -0.01 -0.04 0.02 47 1 0.02 -0.01 -0.02 -0.04 0.06 0.06 -0.02 0.03 0.04 48 1 -0.23 -0.07 0.07 0.02 0.03 0.00 -0.09 0.22 0.11 49 1 -0.07 0.05 0.24 0.00 0.03 -0.02 -0.08 0.10 0.08 50 1 -0.05 0.05 0.01 0.01 0.03 0.00 0.00 0.04 0.23 51 1 -0.10 -0.16 -0.05 -0.13 -0.15 0.00 0.10 0.26 0.03 52 1 0.09 -0.06 0.07 0.01 -0.07 0.09 -0.15 0.13 -0.10 53 1 -0.10 0.07 -0.04 -0.12 0.03 -0.09 0.08 -0.04 0.09 25 26 27 A A A Frequencies -- 393.2559 407.5245 410.7865 Red. masses -- 3.5019 3.1182 2.7977 Frc consts -- 0.3191 0.3051 0.2782 IR Inten -- 4.5455 2.7179 1.3561 Dip. str. -- 46.1120 26.6060 13.1698 Rot. str. -- -0.5011 -1.9721 -4.4620 E-M angle -- 90.9600 99.6243 136.3009 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.01 -0.04 0.04 0.00 -0.03 0.06 -0.06 2 6 0.02 0.00 -0.02 0.00 0.00 0.06 -0.04 0.07 0.00 3 6 -0.03 0.04 0.00 -0.01 -0.03 -0.02 0.03 -0.08 -0.06 4 6 0.05 0.00 -0.01 -0.06 0.01 0.05 -0.04 -0.04 0.01 5 6 0.04 0.01 0.00 -0.03 -0.02 -0.01 -0.01 -0.09 -0.02 6 6 -0.09 0.01 0.06 -0.02 -0.04 0.01 0.00 -0.06 0.06 7 6 -0.05 -0.02 0.06 0.02 -0.06 -0.04 -0.03 -0.01 0.12 8 8 -0.12 0.05 0.05 0.09 0.02 -0.06 -0.07 0.03 0.12 9 6 0.07 0.01 -0.03 -0.10 0.11 0.08 -0.07 0.01 0.03 10 1 0.06 0.01 -0.03 -0.08 0.18 0.07 -0.07 -0.04 0.03 11 6 0.07 -0.02 -0.01 -0.12 -0.04 -0.01 -0.07 0.08 0.02 12 6 0.03 -0.02 0.02 -0.06 -0.01 0.03 -0.03 0.05 -0.04 13 6 0.01 -0.01 0.04 0.01 -0.06 0.02 -0.03 0.02 0.02 14 6 0.01 0.01 -0.05 -0.04 0.01 0.01 0.01 0.01 -0.03 15 6 -0.02 0.08 -0.05 0.05 -0.02 0.01 0.12 -0.01 -0.03 16 6 0.09 0.01 0.06 -0.01 0.03 0.01 0.06 0.02 -0.05 17 6 0.06 0.07 0.02 0.00 0.10 0.01 0.05 -0.11 0.01 18 6 0.11 -0.02 -0.10 -0.01 -0.06 0.11 -0.02 -0.02 -0.08 19 1 0.08 0.01 0.01 -0.05 0.01 0.03 0.00 0.06 -0.04 20 16 -0.03 0.11 0.00 -0.01 0.07 -0.04 0.02 0.00 0.00 21 6 0.03 -0.01 -0.01 0.05 0.01 -0.01 0.01 0.00 -0.01 22 6 -0.01 -0.04 0.02 0.03 -0.01 0.01 0.00 0.00 0.00 23 16 -0.03 -0.13 -0.01 0.01 -0.07 -0.01 0.00 -0.02 0.00 24 6 -0.01 -0.07 -0.01 0.04 0.02 -0.11 0.06 0.02 0.01 25 6 -0.01 -0.06 -0.01 0.14 -0.02 -0.02 0.04 0.05 -0.01 26 1 -0.09 0.11 0.04 -0.06 0.10 0.04 -0.09 0.11 0.04 27 1 -0.14 0.02 -0.05 -0.08 0.05 -0.08 -0.06 0.12 -0.18 28 1 0.00 -0.06 -0.04 0.01 -0.03 0.08 -0.03 0.08 0.01 29 1 0.05 0.04 0.00 0.07 0.04 0.04 -0.03 0.10 0.05 30 1 -0.05 0.08 0.02 -0.01 -0.03 -0.02 0.04 -0.11 -0.11 31 1 -0.14 0.12 0.10 -0.03 0.04 0.05 -0.08 0.00 0.05 32 1 -0.14 -0.07 0.13 -0.08 -0.10 0.05 0.08 -0.10 0.12 33 1 0.08 -0.03 -0.01 -0.21 -0.18 -0.03 -0.06 0.14 0.03 34 1 0.07 -0.02 -0.01 -0.03 0.00 -0.19 -0.08 0.06 0.08 35 1 -0.04 0.20 -0.10 0.09 -0.11 0.11 0.15 -0.12 0.06 36 1 -0.15 0.03 0.00 0.16 0.00 -0.07 0.23 0.02 -0.09 37 1 0.13 0.09 0.20 -0.06 -0.01 0.01 0.09 0.00 -0.18 38 1 0.13 -0.16 0.07 -0.01 0.04 0.00 -0.03 0.11 -0.05 39 1 0.13 0.13 0.02 0.10 0.24 0.13 -0.10 -0.28 -0.09 40 1 -0.01 0.11 -0.04 -0.13 0.20 -0.12 0.24 -0.23 0.09 41 1 0.09 -0.01 0.05 -0.02 -0.05 0.15 -0.04 0.00 -0.15 42 1 -0.01 -0.03 -0.31 0.01 -0.10 0.17 -0.05 0.01 -0.16 43 1 0.37 -0.05 -0.15 -0.06 0.03 0.10 0.04 -0.15 -0.07 44 1 -0.01 -0.05 0.02 0.00 -0.04 0.04 0.02 0.01 -0.02 45 1 0.05 -0.02 -0.01 0.10 0.01 0.00 0.01 0.01 -0.01 46 1 -0.05 -0.08 0.02 0.01 -0.03 0.01 -0.01 -0.02 0.00 47 1 -0.05 0.03 0.06 -0.01 0.03 0.02 -0.01 0.01 0.01 48 1 -0.07 -0.18 -0.02 0.17 0.03 -0.11 0.10 0.14 0.02 49 1 0.04 -0.10 0.08 -0.03 0.08 -0.21 0.00 0.09 -0.07 50 1 -0.05 -0.03 -0.11 0.06 0.03 -0.12 0.15 -0.02 0.10 51 1 -0.08 -0.17 -0.01 0.25 0.03 -0.14 0.11 0.20 0.05 52 1 0.08 -0.08 0.06 0.15 -0.02 -0.02 -0.04 0.11 -0.16 53 1 -0.07 0.03 -0.08 0.21 -0.08 0.14 0.10 0.00 0.09 28 29 30 A A A Frequencies -- 432.2670 445.2271 454.4251 Red. masses -- 2.5092 3.1270 3.5668 Frc consts -- 0.2762 0.3652 0.4340 IR Inten -- 4.2349 2.6157 4.6480 Dip. str. -- 39.0836 23.4373 40.8051 Rot. str. -- 10.3820 -17.9979 16.4787 E-M angle -- 62.6236 136.0561 53.2555 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 -0.08 0.00 0.04 0.04 0.02 -0.04 -0.03 2 6 0.03 0.00 -0.01 0.07 0.01 -0.07 -0.06 0.00 0.00 3 6 0.03 -0.07 -0.08 0.11 0.01 0.07 -0.04 0.01 -0.03 4 6 0.03 -0.06 0.00 -0.02 0.10 -0.08 0.05 -0.06 0.01 5 6 0.01 -0.08 -0.01 0.04 0.04 0.00 0.02 -0.01 0.02 6 6 -0.02 -0.07 0.04 0.07 -0.09 0.03 -0.01 0.09 -0.04 7 6 0.03 -0.06 -0.03 -0.02 -0.06 0.06 0.01 0.08 -0.06 8 8 0.08 -0.01 -0.04 0.01 0.02 0.06 0.05 -0.03 -0.05 9 6 0.04 0.08 -0.04 -0.02 -0.09 -0.04 0.06 0.00 -0.01 10 1 0.05 0.09 -0.03 -0.06 -0.19 -0.04 0.05 0.02 -0.01 11 6 0.05 0.05 -0.03 -0.02 -0.08 0.02 0.06 0.01 0.02 12 6 0.00 0.00 -0.01 -0.08 -0.07 -0.01 -0.01 0.03 0.10 13 6 0.02 -0.04 0.00 -0.10 -0.01 -0.07 0.01 0.05 0.01 14 6 0.00 0.00 0.01 -0.04 -0.01 0.06 -0.03 0.00 0.13 15 6 -0.02 0.02 0.01 0.06 0.00 0.08 0.05 -0.07 0.16 16 6 -0.01 0.01 0.02 0.02 0.04 0.01 -0.02 0.02 0.01 17 6 -0.01 0.05 0.01 -0.05 0.00 -0.11 0.01 -0.09 0.04 18 6 -0.01 -0.05 0.07 -0.04 0.10 0.03 -0.01 0.02 -0.05 19 1 -0.02 0.02 0.00 -0.14 -0.13 0.00 -0.07 -0.01 0.11 20 16 0.00 0.00 0.00 -0.02 0.05 -0.05 -0.08 0.08 -0.09 21 6 0.00 0.01 0.00 0.03 0.00 0.00 -0.01 0.05 0.00 22 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 0.05 0.01 23 16 0.00 -0.01 0.00 0.01 -0.03 -0.01 0.02 -0.10 -0.01 24 6 -0.01 0.00 0.14 0.00 0.00 0.05 0.02 -0.03 0.02 25 6 -0.15 0.10 -0.01 -0.06 -0.01 -0.01 -0.04 0.02 0.02 26 1 -0.08 0.16 0.02 -0.09 0.12 0.21 0.08 -0.14 -0.14 27 1 -0.11 0.06 -0.22 -0.14 0.01 -0.09 0.13 -0.03 0.10 28 1 0.03 0.01 -0.02 0.13 -0.12 0.05 -0.10 0.11 -0.10 29 1 0.05 0.06 0.05 0.19 -0.01 -0.25 -0.17 -0.01 0.14 30 1 0.04 -0.09 -0.13 0.11 0.02 0.06 -0.04 0.02 -0.01 31 1 -0.07 0.15 0.13 0.03 -0.22 -0.07 0.03 0.10 -0.01 32 1 -0.10 -0.23 0.18 0.14 0.03 -0.07 -0.01 0.06 -0.01 33 1 0.08 0.08 -0.02 0.03 -0.03 0.02 0.08 -0.09 0.00 34 1 0.07 0.01 0.01 -0.04 -0.10 0.08 0.05 0.04 -0.03 35 1 -0.03 0.04 -0.01 0.10 -0.09 0.18 0.11 -0.21 0.30 36 1 -0.04 0.01 0.02 0.18 0.03 0.00 0.24 -0.02 0.04 37 1 -0.02 0.02 0.07 -0.03 0.02 0.05 -0.04 -0.06 -0.19 38 1 0.02 -0.02 0.02 0.13 0.06 0.00 -0.07 0.24 0.00 39 1 0.05 0.13 0.08 -0.04 -0.02 -0.15 -0.14 -0.26 -0.04 40 1 -0.09 0.11 -0.07 0.02 -0.02 -0.16 0.17 -0.21 0.19 41 1 -0.02 -0.04 0.07 0.05 0.02 0.10 -0.03 0.04 -0.11 42 1 0.02 -0.08 0.14 0.01 0.15 0.10 -0.02 0.05 -0.09 43 1 -0.07 0.00 0.08 -0.10 0.25 0.02 0.01 -0.07 -0.04 44 1 0.00 0.01 0.00 -0.03 -0.04 0.06 -0.08 -0.03 0.03 45 1 0.00 0.01 0.00 0.10 -0.01 0.01 0.05 0.08 0.00 46 1 0.00 0.01 0.00 0.01 -0.02 0.00 0.06 0.09 0.00 47 1 -0.01 0.01 0.00 0.00 0.01 0.01 -0.03 0.05 -0.06 48 1 -0.15 0.09 0.15 -0.08 -0.03 0.05 0.02 -0.02 0.02 49 1 0.01 0.02 0.23 0.02 0.03 0.15 0.05 -0.08 0.00 50 1 0.10 -0.04 0.23 0.06 0.02 0.01 -0.04 -0.04 0.04 51 1 -0.21 0.17 0.19 -0.14 -0.08 0.05 -0.06 0.04 0.08 52 1 -0.18 0.18 -0.20 -0.07 -0.04 0.07 -0.06 0.04 -0.02 53 1 -0.20 0.18 -0.05 -0.11 0.01 -0.15 -0.06 0.04 0.00 31 32 33 A A A Frequencies -- 470.9775 483.9899 503.7068 Red. masses -- 3.4512 2.7865 2.8436 Frc consts -- 0.4510 0.3846 0.4251 IR Inten -- 0.2732 5.3566 0.4733 Dip. str. -- 2.3139 44.1534 3.7489 Rot. str. -- -2.1947 20.4834 0.3375 E-M angle -- 110.6285 7.0989 87.1151 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 -0.02 -0.04 -0.05 0.02 0.00 0.03 2 6 0.01 0.00 0.00 -0.07 -0.02 0.05 0.00 0.01 0.07 3 6 0.01 -0.01 0.01 -0.03 -0.02 -0.05 -0.07 -0.01 0.01 4 6 -0.01 0.01 0.00 0.06 -0.08 0.05 0.02 -0.04 0.04 5 6 -0.01 0.00 -0.01 0.00 -0.01 -0.04 -0.07 0.02 -0.04 6 6 0.01 -0.02 0.02 0.04 0.06 -0.03 -0.02 -0.08 -0.04 7 6 0.00 -0.01 0.03 -0.03 0.05 0.10 -0.01 -0.06 0.02 8 8 -0.03 0.01 0.03 0.00 0.00 0.11 0.08 0.04 0.01 9 6 -0.01 -0.01 0.00 0.04 0.15 0.06 0.07 -0.03 -0.02 10 1 -0.01 -0.03 0.00 0.01 0.37 0.05 0.13 -0.05 -0.01 11 6 -0.02 -0.01 -0.01 0.04 -0.10 0.04 0.08 0.07 -0.02 12 6 -0.01 0.00 0.00 -0.02 -0.12 0.01 0.01 -0.01 -0.11 13 6 0.01 0.00 0.00 -0.06 -0.04 -0.04 -0.05 -0.04 -0.01 14 6 0.00 -0.07 0.00 -0.02 -0.04 0.00 0.04 0.02 -0.03 15 6 -0.03 0.01 -0.02 0.00 0.01 -0.01 0.07 0.07 0.00 16 6 0.04 -0.02 -0.04 0.05 -0.01 -0.04 -0.04 0.11 0.16 17 6 0.04 0.04 -0.02 -0.01 0.01 -0.11 -0.09 -0.03 0.03 18 6 0.01 0.01 0.01 0.02 0.06 0.02 0.02 -0.02 0.00 19 1 0.00 0.01 0.00 -0.02 -0.19 0.01 0.00 -0.01 -0.11 20 16 -0.07 -0.09 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 21 6 -0.15 0.19 0.03 0.00 -0.01 0.00 -0.03 0.02 0.00 22 6 0.08 0.22 0.03 0.00 -0.01 0.00 -0.01 0.02 0.00 23 16 0.10 -0.08 0.00 0.01 0.03 0.00 0.00 -0.03 -0.01 24 6 -0.01 0.01 -0.01 -0.03 0.01 0.01 -0.11 0.06 -0.04 25 6 0.02 -0.01 -0.01 0.01 0.02 -0.07 0.04 -0.01 -0.06 26 1 -0.03 0.04 0.05 0.01 -0.07 -0.10 0.06 -0.01 -0.04 27 1 -0.04 0.01 -0.03 0.05 -0.01 -0.01 0.06 0.01 0.07 28 1 0.03 -0.03 0.03 -0.16 0.15 -0.15 -0.01 0.06 0.03 29 1 0.05 0.01 -0.04 -0.24 0.01 0.28 -0.05 0.01 0.12 30 1 0.02 -0.01 0.00 -0.01 -0.04 -0.02 -0.07 -0.01 -0.02 31 1 -0.01 -0.02 0.01 0.00 -0.11 -0.14 0.00 -0.26 -0.13 32 1 0.01 -0.01 0.02 0.23 0.17 -0.09 0.05 0.07 -0.17 33 1 -0.03 -0.01 -0.01 -0.02 -0.21 0.02 0.16 0.29 0.00 34 1 -0.01 0.00 -0.03 0.18 -0.13 -0.09 0.05 -0.03 0.20 35 1 -0.05 0.13 -0.08 -0.01 0.08 -0.02 0.07 -0.14 0.02 36 1 -0.14 -0.01 0.06 -0.05 0.00 0.02 0.22 0.12 -0.05 37 1 0.05 -0.01 -0.04 0.04 0.00 0.01 -0.05 0.17 0.35 38 1 0.03 -0.03 -0.04 0.11 -0.03 -0.05 0.08 -0.10 0.16 39 1 0.11 0.10 -0.01 0.06 0.06 -0.10 -0.20 -0.12 0.03 40 1 -0.04 0.09 -0.07 -0.04 0.04 -0.19 0.09 -0.11 0.00 41 1 0.02 0.00 0.00 0.13 -0.04 0.11 0.06 -0.06 0.00 42 1 0.02 0.00 0.02 0.06 0.13 0.05 0.04 0.02 0.02 43 1 -0.01 0.01 0.01 0.02 0.18 0.00 0.00 0.01 0.00 44 1 -0.01 0.08 -0.29 -0.02 -0.02 0.02 0.00 0.02 -0.04 45 1 -0.43 0.34 -0.03 0.01 -0.02 0.01 -0.07 0.04 -0.01 46 1 0.27 0.43 0.00 0.00 -0.01 0.00 0.01 0.05 -0.01 47 1 0.03 0.07 -0.25 0.01 -0.02 0.00 -0.02 0.01 -0.03 48 1 -0.01 0.01 -0.01 -0.10 0.07 0.02 -0.13 0.08 -0.04 49 1 -0.02 0.02 0.00 0.00 -0.03 0.03 -0.09 0.03 -0.03 50 1 0.01 0.01 -0.01 -0.04 -0.02 0.08 -0.12 0.05 -0.01 51 1 0.02 -0.01 -0.03 0.03 0.06 -0.06 0.11 0.01 -0.17 52 1 0.02 -0.01 0.00 0.02 0.04 -0.12 0.06 -0.02 -0.02 53 1 0.02 -0.01 0.00 0.02 0.02 -0.01 0.09 -0.05 0.04 34 35 36 A A A Frequencies -- 513.6898 532.1714 552.6709 Red. masses -- 3.0873 2.5262 3.0602 Frc consts -- 0.4800 0.4215 0.5507 IR Inten -- 0.7445 0.1555 4.4629 Dip. str. -- 5.7819 1.1658 32.2152 Rot. str. -- 6.6382 2.6144 6.1707 E-M angle -- 64.2878 60.3202 73.4648 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.08 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 2 6 0.01 -0.03 -0.04 -0.03 -0.02 -0.05 0.01 -0.02 0.00 3 6 -0.04 0.04 -0.05 0.05 0.03 0.00 -0.01 0.08 0.04 4 6 -0.06 -0.03 -0.02 0.03 0.03 -0.02 0.10 -0.06 0.01 5 6 0.00 -0.05 0.11 0.09 0.02 -0.01 0.10 0.05 -0.06 6 6 0.00 0.15 -0.06 0.01 0.04 0.00 0.00 0.08 -0.02 7 6 -0.02 0.06 0.03 0.01 0.02 -0.06 0.00 -0.02 0.02 8 8 0.01 0.00 0.05 -0.01 -0.02 -0.06 -0.02 0.03 0.02 9 6 -0.05 0.01 -0.08 -0.06 0.06 0.11 0.01 -0.09 0.12 10 1 -0.04 0.00 -0.08 -0.16 0.11 0.10 0.01 -0.21 0.12 11 6 -0.03 0.04 -0.02 -0.08 -0.08 0.07 -0.10 0.14 -0.04 12 6 -0.06 -0.05 -0.09 0.02 -0.02 -0.02 -0.10 0.09 -0.09 13 6 -0.03 -0.10 -0.01 -0.01 0.01 0.00 0.01 -0.07 -0.01 14 6 -0.02 0.00 -0.01 0.03 0.04 -0.08 -0.06 0.03 0.03 15 6 0.03 0.03 0.00 0.06 0.05 -0.09 -0.01 -0.02 0.05 16 6 0.00 0.04 0.05 -0.04 0.07 0.11 0.01 -0.02 -0.03 17 6 -0.04 0.01 -0.03 -0.06 -0.02 0.04 0.00 0.00 -0.04 18 6 0.07 -0.07 0.03 0.00 0.02 -0.03 0.03 -0.11 0.05 19 1 -0.10 -0.05 -0.09 0.11 -0.07 -0.03 -0.18 0.14 -0.08 20 16 0.00 -0.01 0.00 0.01 -0.03 0.02 0.02 -0.01 0.00 21 6 0.00 0.01 0.00 -0.03 0.02 0.00 0.03 0.01 -0.01 22 6 0.01 0.01 0.00 0.00 0.02 0.00 0.01 0.00 0.00 23 16 0.01 -0.01 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.00 24 6 0.11 -0.06 -0.01 0.08 -0.05 0.05 0.03 -0.04 0.05 25 6 -0.03 0.01 0.20 -0.03 0.01 -0.03 -0.01 0.01 -0.13 26 1 0.10 -0.07 -0.20 -0.04 -0.06 0.02 0.00 -0.05 0.00 27 1 0.10 -0.03 0.06 -0.03 -0.05 -0.01 0.00 -0.06 0.11 28 1 0.08 -0.07 0.10 -0.07 0.02 -0.15 -0.08 0.04 -0.19 29 1 0.12 -0.02 -0.14 -0.10 -0.04 0.00 -0.12 -0.02 0.15 30 1 -0.02 0.01 -0.08 0.04 0.06 0.07 -0.03 0.13 0.13 31 1 -0.03 0.08 -0.12 0.01 0.16 0.07 0.00 -0.02 -0.07 32 1 0.11 0.19 -0.06 -0.08 -0.05 0.07 0.01 0.15 -0.09 33 1 0.10 0.27 0.01 -0.24 -0.24 0.04 -0.26 0.24 -0.03 34 1 -0.04 -0.08 0.23 0.00 -0.02 -0.15 -0.09 0.11 -0.02 35 1 0.03 -0.03 0.02 0.08 -0.18 -0.04 0.01 0.01 0.08 36 1 0.07 0.05 -0.02 0.23 0.10 -0.17 -0.02 -0.03 0.03 37 1 -0.02 0.07 0.15 -0.04 0.15 0.33 -0.01 -0.05 -0.10 38 1 0.07 -0.04 0.05 0.05 -0.20 0.12 0.01 0.09 -0.04 39 1 0.01 0.10 0.06 -0.20 -0.16 -0.01 0.10 0.14 0.06 40 1 -0.06 0.06 -0.18 0.12 -0.13 0.11 -0.11 0.09 -0.16 41 1 0.13 -0.12 0.08 0.02 0.01 -0.02 0.01 -0.09 0.04 42 1 0.09 -0.02 0.05 0.00 0.04 -0.03 0.04 -0.13 0.07 43 1 0.06 0.01 0.02 0.01 0.03 -0.03 0.01 -0.09 0.05 44 1 0.01 0.00 -0.02 0.03 0.02 -0.08 0.02 0.00 0.01 45 1 -0.02 0.02 0.00 -0.10 0.04 -0.01 0.05 0.00 0.00 46 1 0.02 0.02 0.00 0.03 0.05 0.00 0.00 -0.01 0.00 47 1 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 0.02 0.01 48 1 0.30 -0.14 -0.02 0.01 -0.04 0.05 -0.15 -0.04 0.05 49 1 0.04 -0.02 -0.14 0.12 -0.09 0.09 0.15 -0.18 0.17 50 1 0.07 -0.03 -0.10 0.05 -0.05 0.06 -0.07 -0.06 0.08 51 1 -0.04 0.05 0.27 -0.11 -0.02 0.07 -0.08 -0.03 -0.06 52 1 -0.06 0.04 0.11 -0.06 0.01 -0.02 -0.05 -0.01 -0.07 53 1 -0.04 0.03 0.20 -0.08 0.04 -0.16 -0.04 0.00 -0.28 37 38 39 A A A Frequencies -- 563.3592 634.0767 664.9630 Red. masses -- 3.3267 3.6324 4.0423 Frc consts -- 0.6221 0.8604 1.0531 IR Inten -- 17.1915 0.3129 6.4254 Dip. str. -- 121.7410 1.9685 38.5489 Rot. str. -- 13.5696 5.1172 9.7760 E-M angle -- 79.5913 26.3524 59.7913 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 0.01 0.04 0.17 -0.02 -0.03 -0.03 2 6 0.02 0.01 -0.06 0.01 0.06 0.09 -0.02 0.00 -0.01 3 6 -0.12 0.05 -0.01 -0.09 -0.06 0.07 -0.09 -0.01 -0.03 4 6 0.04 -0.01 -0.04 -0.09 0.09 -0.01 -0.06 0.14 0.01 5 6 0.05 0.03 0.03 0.01 -0.15 -0.07 0.02 -0.02 -0.01 6 6 -0.14 -0.13 -0.08 -0.05 0.07 -0.01 -0.07 -0.05 -0.02 7 6 -0.07 -0.08 0.07 -0.06 0.13 -0.04 0.01 0.00 0.06 8 8 0.21 0.06 0.04 0.03 -0.03 -0.03 0.00 0.01 0.06 9 6 -0.01 0.00 0.02 -0.03 0.02 -0.08 -0.04 0.02 0.07 10 1 -0.07 -0.01 0.01 0.02 -0.08 -0.08 -0.07 -0.03 0.07 11 6 -0.03 -0.02 0.02 0.01 -0.03 -0.03 -0.01 0.02 0.01 12 6 -0.02 0.03 0.07 -0.03 -0.07 -0.01 0.20 0.04 -0.06 13 6 -0.05 0.04 0.06 -0.03 -0.02 0.03 0.08 0.00 -0.06 14 6 -0.03 -0.01 -0.04 -0.01 -0.05 -0.01 0.23 0.01 0.03 15 6 0.00 -0.01 -0.08 0.00 0.01 -0.02 0.01 -0.03 0.13 16 6 0.03 -0.02 -0.04 0.01 0.01 0.02 -0.02 -0.01 0.02 17 6 0.07 0.02 0.08 0.04 0.01 0.08 -0.08 -0.02 -0.11 18 6 -0.03 0.05 -0.02 0.02 0.00 -0.01 0.02 -0.03 0.02 19 1 0.06 0.05 0.06 -0.02 -0.05 -0.01 0.20 0.01 -0.06 20 16 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.04 -0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 -0.01 0.01 22 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.17 -0.01 -0.06 23 16 0.00 0.01 0.00 0.00 0.01 0.00 0.04 -0.02 0.02 24 6 0.05 -0.05 0.02 0.12 -0.09 0.06 0.07 -0.04 0.03 25 6 -0.03 0.02 0.04 0.00 0.01 -0.21 0.00 0.01 -0.03 26 1 0.09 -0.04 -0.19 0.05 0.03 0.12 0.04 -0.07 -0.14 27 1 0.08 -0.01 0.11 0.05 0.06 0.18 0.05 -0.02 0.06 28 1 0.01 -0.01 -0.09 0.09 -0.07 0.25 0.03 -0.10 0.09 29 1 0.03 0.03 -0.05 0.12 0.01 -0.11 0.08 -0.04 -0.19 30 1 -0.20 0.19 -0.04 -0.10 -0.03 0.04 -0.13 0.07 -0.01 31 1 -0.17 -0.44 -0.27 0.08 -0.11 -0.04 -0.08 -0.12 -0.06 32 1 0.02 0.13 -0.31 0.08 0.17 -0.09 -0.02 -0.01 -0.06 33 1 -0.09 -0.17 0.01 0.15 0.09 -0.01 -0.17 -0.08 0.00 34 1 -0.02 0.05 -0.12 0.01 -0.12 0.13 -0.02 0.12 -0.17 35 1 0.01 0.03 -0.06 0.00 0.03 -0.03 -0.10 0.11 -0.15 36 1 -0.02 -0.02 -0.08 -0.02 0.00 0.01 -0.19 -0.04 0.32 37 1 0.06 -0.03 -0.12 0.04 0.00 -0.06 -0.11 -0.08 -0.02 38 1 -0.12 -0.01 -0.02 -0.10 0.03 0.03 0.12 0.15 -0.01 39 1 0.07 0.00 0.03 0.06 0.04 0.09 -0.07 -0.01 -0.10 40 1 0.06 0.02 0.10 0.01 0.04 0.04 -0.08 -0.03 -0.09 41 1 -0.02 0.03 -0.06 0.08 -0.04 -0.02 -0.03 0.01 0.05 42 1 -0.06 0.10 -0.09 0.01 0.10 -0.09 0.05 -0.14 0.14 43 1 0.02 -0.04 -0.02 0.09 -0.04 -0.02 -0.07 0.06 0.03 44 1 0.02 0.00 -0.02 -0.01 -0.02 0.00 -0.12 0.11 0.12 45 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 0.03 46 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.13 -0.02 -0.06 47 1 0.01 0.00 0.00 0.01 -0.01 0.00 -0.11 -0.07 -0.05 48 1 0.06 -0.10 0.02 0.05 0.06 0.08 0.09 -0.03 0.03 49 1 0.09 -0.12 0.02 0.07 0.02 0.10 0.05 -0.02 0.02 50 1 -0.05 -0.03 -0.02 0.32 -0.13 0.18 0.09 -0.04 0.03 51 1 -0.08 0.00 0.11 -0.02 0.08 -0.09 -0.01 0.03 0.02 52 1 -0.09 0.00 0.07 0.00 0.08 -0.38 -0.01 0.03 -0.09 53 1 -0.06 0.00 -0.07 -0.01 0.06 -0.15 -0.01 0.02 -0.03 40 41 42 A A A Frequencies -- 674.4270 678.4244 693.8340 Red. masses -- 2.7612 5.5327 3.4583 Frc consts -- 0.7400 1.5003 0.9809 IR Inten -- 3.7786 8.7358 0.3290 Dip. str. -- 22.3516 51.3697 1.8916 Rot. str. -- 27.6897 -12.1079 2.7345 E-M angle -- 10.7976 134.4599 74.1247 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.06 -0.02 -0.03 -0.03 0.01 0.02 0.01 2 6 0.03 0.04 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 3 6 -0.08 0.00 0.04 -0.04 -0.01 -0.03 0.00 0.00 0.01 4 6 0.00 -0.05 -0.04 -0.03 0.09 0.02 0.01 -0.04 -0.01 5 6 -0.02 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.01 0.01 -0.03 -0.03 -0.01 0.00 -0.01 0.01 7 6 0.03 0.00 0.02 0.01 0.00 0.03 0.00 0.01 0.00 8 8 -0.02 0.00 0.03 0.00 0.01 0.03 0.00 0.00 0.00 9 6 0.00 0.00 -0.07 -0.01 0.01 0.04 -0.01 0.01 -0.01 10 1 -0.02 -0.02 -0.07 -0.01 0.00 0.04 -0.02 0.04 -0.01 11 6 0.03 0.02 0.03 0.01 -0.01 0.00 -0.02 0.00 0.00 12 6 0.04 0.09 0.17 0.10 0.00 -0.06 0.01 -0.01 -0.02 13 6 0.06 0.01 -0.04 0.04 0.01 -0.03 0.00 0.00 0.00 14 6 -0.06 0.13 0.02 0.13 0.01 0.01 0.01 0.03 0.00 15 6 -0.04 0.02 -0.06 0.01 -0.02 0.09 0.00 -0.01 0.03 16 6 -0.03 -0.01 -0.08 -0.01 0.01 0.03 0.00 0.00 0.01 17 6 -0.06 -0.01 -0.17 -0.03 -0.01 -0.03 0.00 0.00 0.01 18 6 0.04 -0.07 0.04 0.01 0.00 0.00 -0.01 0.00 0.00 19 1 0.05 0.02 0.17 0.10 0.00 -0.06 0.01 -0.01 -0.02 20 16 0.01 -0.02 0.01 -0.11 -0.05 0.01 0.13 0.07 -0.05 21 6 0.01 0.00 0.01 0.22 0.00 -0.03 -0.27 -0.12 0.13 22 6 0.03 0.00 0.01 0.36 0.04 0.13 0.13 -0.06 0.10 23 16 -0.02 -0.02 0.00 -0.18 0.03 -0.06 -0.07 0.00 -0.03 24 6 0.01 -0.02 0.01 0.03 -0.02 0.01 -0.01 0.00 0.00 25 6 0.00 -0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 26 1 0.07 0.02 -0.03 0.01 -0.04 -0.08 0.00 0.02 0.02 27 1 0.06 0.03 0.13 0.02 -0.02 0.01 0.00 0.01 0.00 28 1 0.05 0.02 0.02 0.01 -0.06 0.06 0.00 0.03 -0.04 29 1 0.06 0.06 -0.01 0.03 -0.03 -0.09 -0.01 0.02 0.03 30 1 -0.08 -0.01 -0.01 -0.06 0.04 0.00 0.00 0.00 0.00 31 1 0.02 -0.08 -0.02 -0.04 -0.03 -0.02 0.01 -0.02 0.00 32 1 0.00 0.08 -0.06 -0.02 -0.03 -0.01 0.00 0.01 -0.01 33 1 0.09 -0.25 0.00 -0.06 0.01 0.00 -0.02 0.03 0.00 34 1 -0.05 0.16 -0.15 -0.01 0.02 -0.03 -0.02 -0.01 0.02 35 1 0.06 -0.21 0.17 -0.07 0.09 -0.09 -0.01 0.02 -0.01 36 1 0.23 0.06 -0.27 -0.14 -0.04 0.21 -0.03 -0.02 0.03 37 1 -0.06 0.10 0.29 -0.06 -0.06 -0.06 0.00 -0.03 -0.06 38 1 0.26 -0.29 -0.09 0.04 0.15 0.01 -0.02 0.08 0.01 39 1 -0.16 -0.10 -0.19 -0.03 0.00 -0.03 0.02 0.01 0.01 40 1 0.01 -0.08 -0.05 -0.03 -0.01 -0.03 -0.01 0.01 -0.01 41 1 -0.01 -0.03 0.07 -0.01 0.02 0.01 -0.02 0.00 0.01 42 1 0.07 -0.17 0.14 0.03 -0.05 0.06 -0.01 0.00 -0.01 43 1 -0.03 0.00 0.05 -0.04 0.04 0.01 0.00 0.00 -0.01 44 1 0.04 -0.01 -0.06 0.27 -0.28 -0.33 -0.20 -0.36 -0.18 45 1 -0.05 0.03 -0.01 -0.08 0.15 -0.09 -0.42 0.09 0.08 46 1 0.03 0.03 0.01 0.19 0.02 0.14 0.28 0.26 0.05 47 1 0.01 0.00 -0.01 0.29 0.14 0.17 0.19 -0.38 -0.27 48 1 0.02 0.01 0.01 0.04 -0.02 0.01 -0.01 0.00 0.00 49 1 -0.02 0.02 -0.01 0.03 -0.02 0.01 0.00 0.00 0.00 50 1 0.06 -0.03 0.03 0.03 -0.02 0.01 -0.01 0.00 0.00 51 1 0.01 0.02 -0.01 -0.01 0.01 0.01 0.00 -0.01 0.00 52 1 0.00 0.01 -0.07 0.00 0.01 -0.03 0.00 -0.01 0.02 53 1 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 -0.01 0.00 43 44 45 A A A Frequencies -- 698.9466 737.6032 756.6262 Red. masses -- 4.0195 3.2009 3.6927 Frc consts -- 1.1570 1.0261 1.2455 IR Inten -- 8.5315 4.7633 31.8149 Dip. str. -- 48.6953 25.7627 167.7478 Rot. str. -- 8.3495 -26.8002 -11.0698 E-M angle -- 69.6695 147.9994 101.8455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.14 -0.11 0.01 -0.04 0.03 0.00 -0.01 -0.02 2 6 -0.12 -0.09 0.12 0.04 0.04 -0.14 0.00 0.00 0.04 3 6 0.04 -0.01 -0.14 0.00 -0.13 0.00 -0.01 -0.05 -0.02 4 6 -0.08 0.27 0.14 0.08 0.13 -0.03 0.00 0.03 0.00 5 6 0.04 0.04 0.00 -0.03 -0.06 -0.01 0.03 0.05 0.01 6 6 0.00 0.02 -0.05 -0.03 -0.02 0.02 -0.02 -0.06 0.01 7 6 -0.01 -0.05 0.02 -0.12 0.19 -0.05 -0.04 0.11 0.00 8 8 0.02 0.02 0.02 0.03 -0.04 -0.03 0.00 -0.02 0.01 9 6 0.10 -0.07 0.04 0.07 0.00 0.13 0.02 0.01 -0.03 10 1 0.28 -0.31 0.06 0.05 -0.25 0.13 0.02 0.17 -0.04 11 6 0.09 0.04 -0.02 0.04 0.08 0.01 0.01 -0.12 0.02 12 6 -0.05 0.03 0.08 0.00 0.02 0.01 0.00 0.00 -0.08 13 6 -0.03 0.00 0.02 -0.09 -0.05 0.02 0.03 -0.03 -0.03 14 6 -0.11 0.02 0.01 -0.01 -0.01 -0.01 -0.03 0.40 -0.02 15 6 -0.02 0.02 -0.06 0.01 0.01 -0.01 -0.03 0.02 0.05 16 6 0.01 0.00 -0.04 0.01 0.00 0.00 0.00 -0.07 0.03 17 6 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.06 0.03 18 6 0.00 -0.01 0.01 0.06 -0.09 0.04 -0.01 0.02 -0.01 19 1 -0.07 0.05 0.09 0.02 0.01 0.01 -0.03 -0.05 -0.08 20 16 0.04 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.02 21 6 -0.04 -0.01 0.02 0.00 0.00 0.00 0.01 0.02 0.01 22 6 0.02 -0.01 0.01 0.01 0.00 0.00 -0.03 -0.01 -0.01 23 16 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 -0.05 0.00 24 6 0.04 -0.01 0.02 -0.08 0.03 -0.04 0.00 0.01 0.00 25 6 0.01 0.01 -0.05 0.00 -0.01 0.09 0.00 0.01 0.01 26 1 -0.06 -0.14 -0.13 -0.08 0.06 0.20 -0.02 0.06 0.02 27 1 -0.01 -0.09 -0.13 -0.14 -0.05 -0.13 -0.02 0.03 -0.11 28 1 -0.02 -0.19 0.33 -0.02 0.03 -0.27 -0.01 0.04 0.03 29 1 0.04 -0.18 -0.19 -0.08 -0.07 -0.19 -0.03 0.00 0.06 30 1 0.03 0.01 0.02 -0.01 -0.13 -0.11 -0.05 0.02 -0.02 31 1 -0.11 0.17 -0.03 0.06 -0.16 0.00 0.01 -0.10 0.01 32 1 0.01 -0.10 0.08 0.22 0.05 0.02 0.09 -0.05 0.03 33 1 0.12 0.01 -0.02 -0.21 -0.14 -0.02 0.11 0.05 0.04 34 1 0.07 0.04 0.00 0.13 0.16 -0.26 0.01 -0.20 0.17 35 1 0.06 -0.10 0.13 0.01 0.01 0.00 0.00 -0.07 0.13 36 1 0.14 0.04 -0.20 0.01 0.01 -0.01 0.00 -0.11 -0.24 37 1 0.04 0.06 0.09 0.02 0.00 -0.02 0.04 -0.16 -0.33 38 1 0.05 -0.15 -0.04 -0.01 0.01 0.00 -0.17 0.30 0.02 39 1 -0.01 -0.02 -0.04 0.04 0.04 0.01 0.22 0.16 0.10 40 1 0.02 -0.01 0.00 -0.03 0.02 -0.10 -0.23 0.10 -0.09 41 1 0.01 -0.02 0.01 0.18 -0.19 0.05 -0.01 0.01 -0.01 42 1 -0.01 0.01 -0.01 0.06 0.09 -0.06 -0.01 0.03 -0.02 43 1 0.02 -0.03 0.01 0.14 -0.09 0.02 0.00 0.03 -0.01 44 1 -0.03 -0.05 -0.02 0.00 -0.01 0.00 0.12 0.11 -0.08 45 1 -0.05 0.02 0.01 0.00 0.00 0.00 -0.08 0.05 -0.01 46 1 0.05 0.04 0.01 0.00 0.00 0.00 -0.02 0.06 -0.02 47 1 0.01 -0.05 -0.05 0.01 0.00 0.01 -0.10 0.03 -0.06 48 1 0.03 -0.04 0.01 -0.05 0.09 -0.03 -0.02 -0.02 0.00 49 1 0.06 -0.04 0.03 -0.14 0.13 -0.06 0.04 -0.04 0.01 50 1 0.01 0.00 -0.01 0.02 0.03 -0.01 -0.06 0.02 -0.02 51 1 0.01 0.03 -0.02 0.02 0.02 0.10 -0.02 -0.03 0.00 52 1 0.02 0.03 -0.08 0.01 0.01 0.03 -0.02 -0.02 0.08 53 1 0.01 0.03 -0.03 0.01 -0.01 0.17 -0.01 -0.01 -0.07 46 47 48 A A A Frequencies -- 772.1954 777.0908 811.7986 Red. masses -- 3.0702 2.7012 1.6834 Frc consts -- 1.0786 0.9611 0.6536 IR Inten -- 0.1357 13.3543 7.1645 Dip. str. -- 0.7013 68.5577 35.2085 Rot. str. -- -1.7056 10.9638 30.6975 E-M angle -- 103.2034 56.6401 37.3628 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 -0.06 0.05 -0.02 -0.03 0.06 -0.04 0.07 2 6 0.03 0.05 -0.02 -0.02 -0.04 0.12 0.03 -0.04 0.00 3 6 -0.14 -0.09 0.00 0.09 -0.03 -0.02 0.04 0.03 -0.03 4 6 0.03 0.05 -0.01 -0.07 -0.05 0.00 0.00 0.06 0.00 5 6 0.04 0.06 0.00 0.07 0.14 0.02 -0.02 -0.05 -0.01 6 6 0.01 -0.13 0.04 -0.06 -0.07 0.01 -0.10 0.04 -0.05 7 6 0.06 0.14 0.00 -0.10 0.15 -0.03 0.00 -0.03 0.03 8 8 -0.03 -0.03 0.03 0.03 -0.03 -0.01 0.01 0.02 0.03 9 6 0.01 0.02 0.04 -0.06 -0.04 -0.09 0.00 0.00 0.01 10 1 0.01 0.02 0.04 -0.08 0.23 -0.10 0.01 0.03 0.01 11 6 -0.03 -0.05 -0.02 -0.06 0.01 -0.01 0.00 -0.04 -0.01 12 6 -0.06 -0.06 -0.10 0.04 0.03 0.05 -0.01 -0.01 -0.05 13 6 0.16 0.08 -0.03 -0.03 0.01 0.02 0.10 0.04 -0.02 14 6 -0.12 -0.10 0.02 0.05 -0.06 0.02 -0.04 0.00 0.01 15 6 -0.05 -0.01 0.02 0.01 -0.01 -0.01 -0.03 -0.01 0.02 16 6 -0.03 0.03 -0.02 0.00 0.01 -0.03 -0.01 0.00 -0.02 17 6 0.04 0.04 0.00 -0.02 0.01 -0.04 0.02 0.03 0.00 18 6 0.04 -0.01 0.00 0.05 -0.08 0.04 0.01 0.02 -0.01 19 1 -0.14 -0.02 -0.09 0.05 0.05 0.05 -0.04 0.02 -0.05 20 16 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 21 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.01 0.03 0.02 0.00 0.00 -0.02 -0.01 25 6 0.01 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.01 0.03 26 1 0.08 -0.06 -0.26 -0.06 0.21 0.19 -0.07 0.27 0.33 27 1 0.12 0.05 0.06 -0.14 0.01 -0.31 -0.30 -0.16 -0.18 28 1 0.04 -0.04 0.00 0.00 0.19 0.15 -0.06 0.28 -0.20 29 1 0.11 0.10 -0.05 -0.13 -0.06 0.22 -0.33 -0.22 0.11 30 1 -0.20 0.02 0.06 0.02 0.11 -0.05 0.03 0.04 -0.15 31 1 0.15 -0.11 0.14 -0.04 -0.16 -0.03 -0.16 -0.01 -0.11 32 1 0.08 -0.18 0.10 0.11 -0.01 -0.01 -0.12 0.08 -0.11 33 1 -0.03 0.17 0.01 0.08 0.05 0.00 0.02 0.09 0.01 34 1 0.07 -0.19 0.15 -0.20 0.06 0.09 0.02 -0.11 0.11 35 1 0.01 -0.12 0.17 -0.01 0.04 -0.06 -0.01 -0.04 0.08 36 1 0.11 0.06 -0.02 -0.02 0.01 0.08 0.02 0.00 0.00 37 1 -0.03 0.10 0.21 -0.04 0.03 0.10 -0.03 0.02 0.08 38 1 0.11 -0.16 -0.02 0.10 -0.10 -0.03 0.07 -0.06 -0.02 39 1 -0.09 -0.06 0.01 -0.10 -0.07 -0.07 -0.08 -0.04 0.01 40 1 0.11 -0.03 0.16 0.06 -0.04 0.01 0.07 -0.02 0.11 41 1 -0.16 0.16 -0.09 0.12 -0.13 0.03 -0.13 0.14 -0.06 42 1 0.03 -0.22 0.09 0.06 0.01 -0.01 0.00 -0.16 0.07 43 1 -0.05 -0.09 0.04 0.10 -0.10 0.03 -0.07 -0.02 0.01 44 1 -0.06 -0.03 0.06 -0.02 -0.01 0.01 -0.02 0.00 0.02 45 1 0.07 -0.01 0.01 0.01 -0.01 0.00 0.02 0.00 0.00 46 1 0.03 -0.02 0.01 -0.01 -0.02 0.00 0.01 -0.01 0.00 47 1 0.01 0.00 0.01 0.02 0.00 0.02 0.00 0.00 0.00 48 1 -0.01 -0.05 0.00 -0.04 -0.07 0.00 0.02 0.04 0.00 49 1 0.07 -0.09 0.02 0.14 -0.14 0.06 -0.06 0.07 -0.03 50 1 -0.13 0.03 -0.03 -0.16 0.04 -0.05 0.10 -0.02 0.02 51 1 -0.04 -0.05 0.01 -0.05 -0.09 -0.03 0.02 0.04 0.05 52 1 -0.04 -0.04 0.14 -0.05 -0.06 0.21 0.02 0.03 -0.08 53 1 -0.01 -0.03 -0.12 -0.01 -0.03 -0.23 0.00 0.02 0.12 49 50 51 A A A Frequencies -- 858.9026 868.9895 875.2037 Red. masses -- 2.4433 1.6452 2.0944 Frc consts -- 1.0620 0.7320 0.9452 IR Inten -- 4.8733 5.3592 7.1467 Dip. str. -- 22.6353 24.6034 32.5764 Rot. str. -- -16.8356 -35.2527 34.1975 E-M angle -- 109.1271 125.5758 55.0753 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.01 0.00 -0.01 -0.02 0.03 0.06 2 6 -0.10 -0.03 -0.05 -0.02 0.00 -0.02 -0.03 -0.01 -0.02 3 6 0.18 0.08 0.03 0.04 0.03 0.01 0.05 0.02 -0.02 4 6 -0.02 -0.07 0.04 0.01 -0.02 0.02 0.03 -0.01 0.01 5 6 -0.02 -0.03 0.01 0.00 -0.02 0.00 0.01 -0.03 0.00 6 6 -0.08 -0.02 0.02 -0.02 -0.01 0.00 -0.01 -0.02 -0.06 7 6 -0.09 0.05 0.00 -0.02 0.02 0.00 -0.01 0.03 0.00 8 8 0.02 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 9 6 0.01 0.00 0.03 0.01 0.01 0.02 0.03 0.01 0.01 10 1 0.01 0.18 0.03 0.04 0.00 0.02 0.04 0.07 0.01 11 6 0.03 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.07 0.00 12 6 0.07 0.00 -0.05 -0.05 -0.01 0.00 -0.10 0.02 -0.02 13 6 0.04 0.02 -0.03 0.01 0.04 0.01 -0.02 0.07 0.04 14 6 -0.07 -0.02 -0.05 0.03 0.01 0.03 0.05 0.07 0.05 15 6 -0.09 -0.04 0.05 0.03 -0.01 -0.01 0.10 0.02 -0.02 16 6 -0.03 0.05 0.04 0.00 -0.01 -0.03 0.02 -0.05 -0.07 17 6 0.08 0.02 -0.02 -0.01 0.04 0.00 -0.09 0.04 0.00 18 6 0.03 -0.02 0.00 0.02 -0.02 0.02 0.03 -0.05 0.04 19 1 0.13 -0.01 -0.06 -0.11 0.01 0.01 -0.17 0.07 -0.01 20 16 0.01 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.00 21 6 -0.02 0.01 -0.01 0.12 -0.03 0.06 -0.07 0.02 -0.03 22 6 0.03 0.01 -0.01 -0.11 -0.07 0.04 0.05 0.03 -0.02 23 16 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.02 0.00 24 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 25 6 0.00 -0.01 -0.03 0.00 -0.01 -0.01 0.00 -0.01 0.00 26 1 -0.08 -0.29 0.04 -0.02 -0.10 -0.01 0.01 -0.18 -0.02 27 1 0.19 0.15 0.05 0.05 0.02 0.03 0.13 0.07 0.18 28 1 -0.02 -0.38 0.14 0.00 -0.10 0.02 -0.03 -0.21 -0.01 29 1 0.26 0.14 -0.18 0.07 0.04 -0.06 0.11 0.05 -0.07 30 1 0.15 0.13 -0.03 0.04 0.04 0.01 0.05 0.02 -0.04 31 1 -0.16 -0.16 -0.10 -0.03 -0.03 -0.02 -0.07 0.14 -0.01 32 1 -0.01 0.12 -0.11 -0.01 0.02 -0.03 -0.08 -0.14 0.04 33 1 -0.03 -0.01 0.00 0.01 0.06 0.00 0.04 0.09 0.02 34 1 0.04 0.02 -0.04 0.03 -0.07 0.07 0.03 -0.17 0.15 35 1 -0.05 -0.24 0.16 0.00 0.09 -0.07 0.06 0.33 -0.15 36 1 0.10 0.00 -0.08 -0.06 -0.03 0.05 -0.17 -0.06 0.12 37 1 0.01 0.07 0.02 -0.08 -0.03 0.06 -0.12 -0.11 0.04 38 1 0.01 0.09 0.03 0.03 -0.09 -0.03 0.07 -0.13 -0.07 39 1 0.08 0.00 -0.05 -0.11 -0.07 -0.05 -0.21 -0.11 -0.08 40 1 0.10 0.01 -0.03 0.08 -0.04 0.12 0.01 -0.05 0.20 41 1 -0.02 0.01 0.00 -0.01 0.01 -0.01 0.00 -0.02 -0.04 42 1 0.04 -0.09 0.05 0.02 -0.05 0.02 0.01 -0.04 -0.01 43 1 -0.01 -0.01 0.01 0.02 -0.06 0.02 0.06 -0.15 0.05 44 1 -0.08 0.01 0.08 0.37 -0.04 -0.35 -0.18 0.03 0.17 45 1 0.07 -0.04 0.01 -0.28 0.23 -0.03 0.13 -0.12 0.02 46 1 -0.03 -0.07 0.01 0.19 0.31 -0.02 -0.11 -0.16 0.01 47 1 0.06 0.04 0.07 -0.30 -0.16 -0.37 0.15 0.08 0.19 48 1 0.00 0.05 0.00 -0.01 0.02 0.00 -0.04 0.05 -0.01 49 1 -0.08 0.08 0.00 -0.03 0.03 0.00 -0.05 0.05 -0.01 50 1 0.09 -0.01 0.03 0.03 0.00 0.01 0.03 0.00 0.02 51 1 0.03 0.04 -0.03 0.01 0.02 0.00 0.00 0.02 0.04 52 1 0.04 0.03 -0.13 0.01 0.01 -0.05 0.01 0.02 -0.06 53 1 0.01 0.02 0.07 0.00 0.01 0.03 -0.01 0.02 0.03 52 53 54 A A A Frequencies -- 877.2626 880.8046 908.5379 Red. masses -- 2.0598 2.5706 2.0672 Frc consts -- 0.9340 1.1750 1.0054 IR Inten -- 5.8910 4.5996 8.2351 Dip. str. -- 26.7897 20.8330 36.1604 Rot. str. -- 30.4058 13.7479 -55.5089 E-M angle -- 28.0691 63.9271 176.4037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 -0.06 0.00 0.07 0.19 -0.01 0.01 -0.04 2 6 0.03 0.02 0.01 -0.04 -0.04 0.05 0.04 -0.01 -0.03 3 6 -0.04 0.01 0.02 -0.01 -0.06 -0.11 -0.01 0.07 0.04 4 6 0.00 0.02 0.00 0.03 0.01 -0.06 -0.01 0.04 0.01 5 6 -0.02 0.00 0.00 0.05 0.02 0.00 -0.06 -0.01 0.01 6 6 0.03 0.02 0.05 0.01 -0.02 -0.16 0.03 -0.06 -0.02 7 6 0.00 -0.05 -0.01 0.04 0.01 0.03 0.03 0.01 -0.02 8 8 -0.01 0.00 -0.02 0.02 0.01 0.05 0.01 -0.01 -0.01 9 6 0.01 0.00 -0.02 -0.01 -0.01 -0.04 0.01 -0.05 0.01 10 1 0.03 -0.03 -0.02 -0.12 0.01 -0.05 -0.01 0.48 0.00 11 6 0.02 -0.04 0.02 -0.01 0.01 0.03 0.02 -0.04 0.00 12 6 -0.04 0.03 0.00 0.03 0.01 -0.02 0.06 0.06 -0.05 13 6 -0.06 0.06 -0.02 -0.04 0.01 0.01 -0.07 0.04 0.09 14 6 -0.06 0.03 -0.11 -0.08 -0.04 -0.09 -0.09 -0.05 -0.06 15 6 0.00 -0.11 0.03 -0.03 -0.04 0.04 0.00 0.04 0.06 16 6 0.02 0.05 0.08 0.02 0.04 0.05 0.05 -0.02 -0.04 17 6 0.03 0.12 -0.04 0.01 0.01 -0.04 -0.09 -0.04 -0.03 18 6 0.03 -0.08 0.03 0.00 -0.02 0.01 -0.01 -0.02 0.05 19 1 0.10 0.03 -0.02 0.18 -0.01 -0.04 0.21 0.15 -0.07 20 16 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.01 0.00 0.03 0.00 0.01 0.02 0.00 0.00 22 6 0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.01 -0.01 0.01 23 16 0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 0.00 24 6 0.01 -0.01 0.01 -0.02 0.03 -0.02 0.03 -0.05 0.02 25 6 -0.01 0.00 0.00 0.02 0.01 0.03 -0.03 -0.01 -0.03 26 1 0.01 0.06 -0.07 0.07 -0.02 0.07 0.03 0.03 -0.10 27 1 -0.06 -0.08 -0.06 0.10 0.12 0.25 -0.04 -0.08 0.06 28 1 0.04 0.15 0.02 -0.08 -0.21 -0.02 0.00 0.14 -0.12 29 1 -0.05 -0.01 0.05 0.00 -0.06 -0.01 -0.08 -0.02 0.10 30 1 -0.02 -0.02 0.09 0.00 -0.09 -0.22 -0.02 0.09 0.11 31 1 0.06 -0.06 0.02 -0.11 0.42 0.02 0.07 0.06 0.07 32 1 0.05 0.09 -0.01 -0.09 -0.37 0.18 -0.12 -0.12 0.01 33 1 0.05 -0.07 0.02 -0.08 -0.10 0.02 0.04 0.05 0.01 34 1 0.02 -0.03 0.01 -0.03 0.07 -0.08 -0.06 -0.03 0.08 35 1 -0.06 0.11 -0.13 -0.02 -0.06 0.06 0.06 0.06 0.20 36 1 -0.28 -0.27 0.03 -0.03 -0.06 -0.01 0.07 0.05 0.02 37 1 -0.18 -0.15 -0.12 0.01 -0.01 -0.08 0.10 0.02 -0.02 38 1 -0.05 0.31 0.07 0.02 0.21 0.04 0.18 0.04 -0.05 39 1 -0.22 -0.22 -0.28 0.03 -0.02 -0.11 0.02 0.05 -0.01 40 1 0.44 -0.12 0.10 0.07 -0.01 -0.09 -0.22 0.03 -0.05 41 1 0.06 -0.11 0.09 0.04 -0.05 0.02 0.08 -0.07 -0.07 42 1 0.06 -0.06 0.07 0.00 0.04 -0.01 -0.07 0.18 -0.17 43 1 0.00 0.02 0.02 0.02 -0.01 0.01 0.16 -0.23 0.05 44 1 -0.01 0.03 0.02 0.09 -0.01 -0.08 0.01 -0.03 -0.02 45 1 0.02 -0.01 0.01 -0.05 0.06 -0.01 0.02 0.04 0.00 46 1 -0.03 -0.03 0.00 0.06 0.08 0.00 0.06 0.04 0.00 47 1 0.02 0.01 0.03 -0.08 -0.04 -0.10 -0.06 -0.02 -0.07 48 1 0.03 -0.01 0.01 -0.09 0.01 -0.02 0.13 0.00 0.03 49 1 0.00 0.00 -0.01 0.04 -0.05 0.02 -0.07 0.09 -0.04 50 1 0.02 -0.01 0.00 -0.11 0.03 -0.03 0.16 -0.04 0.03 51 1 0.01 0.01 -0.02 -0.05 -0.04 0.10 0.06 0.03 -0.13 52 1 0.01 0.00 -0.02 -0.05 -0.02 0.10 0.06 0.01 -0.06 53 1 0.00 0.00 0.03 -0.02 0.00 -0.11 0.01 0.00 0.13 55 56 57 A A A Frequencies -- 932.0678 938.4450 949.0704 Red. masses -- 2.0016 2.1281 2.0113 Frc consts -- 1.0245 1.1042 1.0674 IR Inten -- 15.6040 1.2431 6.8540 Dip. str. -- 66.7875 5.2843 28.8108 Rot. str. -- -9.2492 6.1267 -14.0135 E-M angle -- 108.2447 34.1353 107.8680 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.05 0.03 -0.06 -0.08 -0.04 -0.02 0.02 -0.05 2 6 0.02 -0.03 -0.02 0.06 0.07 0.05 0.01 -0.05 0.08 3 6 -0.02 0.00 -0.03 0.02 0.02 0.04 0.02 0.07 0.03 4 6 0.03 0.07 0.00 0.01 0.00 -0.01 0.01 0.07 -0.04 5 6 -0.03 0.00 -0.01 0.11 -0.08 -0.03 0.06 -0.07 -0.02 6 6 0.05 -0.02 0.00 -0.01 0.00 -0.05 0.00 -0.06 0.00 7 6 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.02 0.06 0.00 8 8 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 9 6 0.03 -0.07 0.03 -0.03 0.06 -0.02 0.02 -0.08 -0.04 10 1 0.03 0.52 0.01 0.03 -0.31 0.00 -0.10 0.34 -0.07 11 6 -0.03 -0.03 -0.04 -0.06 -0.05 -0.04 -0.01 0.06 0.03 12 6 -0.03 0.04 0.03 0.04 -0.01 0.01 -0.04 0.00 0.03 13 6 -0.04 -0.02 -0.01 -0.02 0.00 0.06 0.02 -0.01 -0.09 14 6 0.13 0.02 0.07 0.04 0.01 -0.01 -0.02 -0.03 0.01 15 6 -0.08 -0.06 -0.05 -0.06 -0.03 0.03 0.05 0.03 -0.05 16 6 -0.06 0.04 0.01 -0.01 0.03 -0.02 0.00 -0.02 0.06 17 6 0.12 0.02 -0.03 0.03 0.00 -0.05 -0.02 -0.02 0.04 18 6 -0.02 -0.01 0.00 -0.02 0.01 0.03 0.03 -0.02 -0.04 19 1 -0.21 0.12 0.05 0.08 0.11 0.00 -0.08 -0.15 0.04 20 16 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 22 6 0.00 0.01 -0.02 0.00 0.00 -0.01 0.00 0.00 0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.03 0.01 -0.09 0.04 -0.06 -0.07 0.00 -0.04 25 6 -0.02 0.00 0.00 0.04 -0.04 0.05 0.02 -0.04 0.03 26 1 0.05 -0.01 -0.09 -0.03 -0.09 -0.08 0.06 0.04 -0.17 27 1 0.05 0.03 0.15 -0.02 -0.11 0.05 0.04 0.01 0.06 28 1 -0.07 -0.03 -0.22 0.08 0.15 0.09 -0.03 0.06 -0.01 29 1 -0.07 -0.03 0.10 0.04 0.10 0.11 -0.05 -0.02 0.19 30 1 0.00 -0.04 -0.03 -0.04 0.15 0.31 -0.06 0.24 0.19 31 1 0.00 0.08 0.03 -0.02 0.11 0.00 0.01 -0.01 0.03 32 1 0.08 -0.09 0.09 -0.08 -0.07 0.01 -0.03 -0.07 0.01 33 1 0.04 0.19 -0.01 0.06 0.16 -0.01 -0.05 -0.16 0.01 34 1 -0.13 -0.08 0.20 -0.07 -0.13 0.15 -0.08 0.18 -0.12 35 1 -0.12 -0.32 -0.12 -0.06 -0.19 0.04 0.04 0.12 -0.08 36 1 0.07 0.02 -0.06 0.07 0.02 -0.02 -0.04 0.00 -0.01 37 1 0.01 0.11 0.07 0.03 0.08 0.07 0.01 -0.07 -0.12 38 1 -0.09 -0.08 0.02 0.14 -0.02 -0.03 -0.21 0.08 0.07 39 1 0.10 -0.02 -0.07 0.03 0.01 -0.03 0.05 0.02 0.01 40 1 0.21 -0.01 -0.11 0.04 0.00 -0.08 -0.06 0.01 0.01 41 1 0.09 -0.10 0.04 0.07 -0.05 -0.05 -0.04 0.02 0.09 42 1 0.00 0.10 -0.03 -0.06 0.17 -0.13 0.09 -0.18 0.17 43 1 0.03 0.04 -0.02 0.12 -0.12 0.02 -0.15 0.20 -0.04 44 1 0.03 0.01 -0.02 0.02 0.02 -0.02 -0.02 -0.02 0.01 45 1 -0.06 -0.03 0.00 -0.04 -0.01 0.00 0.04 0.01 0.00 46 1 -0.07 -0.02 -0.01 -0.05 -0.02 -0.01 0.05 0.02 0.01 47 1 0.05 0.01 0.06 0.03 0.00 0.04 -0.03 -0.01 -0.03 48 1 0.05 0.01 0.01 -0.20 0.16 -0.05 -0.09 0.15 -0.03 49 1 -0.03 0.04 -0.01 -0.10 0.09 0.01 -0.16 0.16 -0.03 50 1 0.10 -0.03 0.03 0.03 0.00 0.05 0.16 -0.04 0.06 51 1 0.04 0.01 -0.08 -0.09 0.03 0.36 -0.04 0.05 0.25 52 1 0.03 -0.01 0.02 -0.07 0.05 -0.16 -0.03 0.05 -0.19 53 1 0.01 0.00 0.09 -0.06 0.07 -0.11 -0.05 0.08 0.00 58 59 60 A A A Frequencies -- 955.3751 964.4323 968.3533 Red. masses -- 2.3811 2.0148 2.2103 Frc consts -- 1.2805 1.1042 1.2211 IR Inten -- 1.7759 11.7596 0.9791 Dip. str. -- 7.4158 48.6437 4.0337 Rot. str. -- 3.2317 -48.5452 8.7454 E-M angle -- 79.8029 151.3963 53.9389 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.05 -0.09 0.02 -0.03 -0.12 0.01 2 6 -0.03 -0.01 0.08 0.05 0.12 -0.02 0.04 0.14 -0.01 3 6 -0.02 -0.11 -0.02 0.03 -0.07 0.00 0.03 -0.05 0.02 4 6 0.05 0.07 -0.06 0.00 -0.01 0.01 -0.01 -0.04 0.01 5 6 0.05 -0.01 -0.06 -0.01 0.02 -0.03 -0.03 0.03 -0.01 6 6 -0.01 0.12 0.10 -0.03 0.03 -0.06 -0.05 0.02 -0.08 7 6 -0.06 -0.11 -0.01 -0.02 -0.01 0.01 0.01 0.01 0.02 8 8 0.00 0.01 -0.06 0.01 0.01 0.01 0.01 0.01 0.03 9 6 0.02 -0.04 -0.02 0.01 -0.05 0.02 0.00 -0.02 -0.01 10 1 -0.14 0.36 -0.05 0.03 0.44 0.01 -0.03 0.17 -0.02 11 6 0.00 -0.07 0.05 -0.03 0.05 -0.05 0.05 -0.03 0.04 12 6 -0.02 0.11 -0.05 0.09 -0.04 0.02 -0.11 0.07 0.00 13 6 0.02 -0.01 0.03 0.02 -0.09 -0.02 0.00 0.07 -0.03 14 6 -0.01 -0.03 -0.03 -0.06 0.03 0.01 0.05 -0.06 0.00 15 6 0.01 0.00 0.04 0.02 -0.01 0.01 0.00 0.02 -0.04 16 6 0.00 0.01 -0.03 0.01 -0.01 -0.04 -0.01 0.01 0.08 17 6 -0.02 -0.02 0.00 0.00 0.05 0.05 0.00 -0.06 -0.04 18 6 0.01 0.03 0.01 -0.04 0.01 -0.06 0.06 -0.01 0.03 19 1 0.06 0.15 -0.06 0.10 0.02 0.01 -0.16 -0.03 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 21 6 0.01 0.00 -0.01 0.00 0.01 -0.03 0.01 -0.02 0.02 22 6 -0.01 -0.01 0.01 0.00 -0.01 0.03 -0.01 0.01 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.01 -0.04 0.02 -0.01 -0.01 0.03 -0.02 0.00 25 6 0.01 0.00 0.07 -0.02 0.02 0.02 -0.03 0.03 0.01 26 1 0.01 -0.06 -0.04 -0.09 -0.21 0.06 -0.12 -0.16 0.13 27 1 0.17 0.20 -0.08 0.00 -0.07 0.04 -0.07 -0.12 -0.05 28 1 -0.04 -0.17 0.06 0.09 0.05 0.05 0.13 0.12 0.17 29 1 0.10 0.08 0.07 0.14 0.18 -0.02 0.13 0.18 -0.04 30 1 0.04 -0.21 -0.03 0.03 -0.07 0.08 0.03 -0.04 0.10 31 1 -0.02 -0.21 -0.09 -0.08 0.11 -0.04 -0.07 0.13 -0.04 32 1 0.21 0.34 -0.07 -0.04 -0.05 0.02 -0.15 -0.07 -0.02 33 1 -0.04 -0.05 0.05 0.01 0.12 -0.03 0.06 -0.16 0.03 34 1 -0.06 -0.02 0.03 -0.11 0.05 0.04 0.05 0.02 -0.06 35 1 0.01 0.04 0.02 0.06 0.17 0.08 -0.04 -0.13 -0.13 36 1 0.01 0.04 0.11 -0.08 -0.07 0.00 0.06 0.06 -0.03 37 1 -0.02 0.04 0.09 -0.11 -0.06 0.08 0.13 0.02 -0.15 38 1 0.13 -0.07 -0.04 0.03 -0.12 -0.04 -0.15 0.18 0.08 39 1 -0.02 0.04 0.11 -0.19 -0.08 0.10 0.22 0.08 -0.12 40 1 -0.08 0.02 -0.05 0.15 -0.04 0.14 -0.17 0.05 -0.14 41 1 -0.13 0.15 -0.11 0.08 -0.10 0.16 -0.14 0.16 -0.10 42 1 -0.04 -0.12 -0.01 0.06 0.06 0.09 0.01 -0.22 0.05 43 1 -0.01 -0.14 0.04 -0.11 0.33 -0.10 -0.03 -0.17 0.07 44 1 -0.01 -0.02 0.01 -0.07 0.01 0.07 0.05 -0.03 -0.06 45 1 0.03 0.02 0.00 0.12 0.03 -0.01 -0.10 -0.02 0.00 46 1 0.05 0.02 0.00 0.11 0.02 0.02 -0.09 -0.01 -0.01 47 1 -0.03 -0.02 -0.04 -0.07 -0.01 -0.08 0.05 0.01 0.06 48 1 -0.21 0.12 -0.03 -0.10 0.07 0.00 -0.06 0.04 0.01 49 1 0.05 -0.02 0.09 0.05 -0.01 0.08 0.06 -0.02 0.07 50 1 0.03 -0.04 0.08 0.08 -0.05 0.08 0.07 -0.05 0.07 51 1 -0.04 -0.02 0.15 0.02 -0.03 -0.11 0.05 -0.03 -0.19 52 1 -0.05 -0.01 0.09 0.02 -0.04 0.17 0.04 -0.04 0.17 53 1 -0.02 0.01 -0.02 0.02 -0.04 0.04 0.04 -0.06 0.08 61 62 63 A A A Frequencies -- 975.4238 978.4668 992.1447 Red. masses -- 1.4710 1.5310 2.0775 Frc consts -- 0.8246 0.8636 1.2048 IR Inten -- 1.6217 11.7778 2.3551 Dip. str. -- 6.6325 48.0203 9.4700 Rot. str. -- 15.6633 15.2520 -10.2269 E-M angle -- 64.2939 57.8127 123.7587 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 2 6 0.01 0.04 -0.03 0.00 0.00 0.00 0.01 0.01 0.02 3 6 0.00 -0.04 0.00 0.00 0.01 0.00 -0.02 -0.01 -0.01 4 6 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.02 5 6 0.02 -0.01 0.09 0.00 0.00 -0.01 0.01 0.00 -0.01 6 6 -0.01 0.03 -0.01 0.01 0.00 0.00 0.02 0.03 0.01 7 6 -0.01 -0.02 0.00 0.00 -0.01 0.00 -0.02 -0.06 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 9 6 0.01 -0.02 0.01 -0.01 0.03 0.00 -0.03 0.01 0.01 10 1 -0.01 0.25 0.00 -0.01 -0.15 0.01 -0.08 -0.04 0.01 11 6 0.01 -0.02 0.01 0.01 -0.03 0.01 0.02 -0.03 0.00 12 6 -0.01 0.04 -0.01 0.01 0.03 -0.02 0.07 0.01 -0.07 13 6 0.00 -0.01 0.00 -0.03 0.04 -0.01 -0.08 0.11 -0.07 14 6 0.00 -0.01 0.00 0.04 0.00 0.04 0.00 -0.02 0.05 15 6 0.00 0.00 -0.01 -0.02 0.01 -0.03 -0.04 0.10 0.02 16 6 0.00 0.00 0.00 -0.02 -0.01 0.02 0.00 -0.09 -0.03 17 6 0.00 -0.01 0.00 0.02 0.00 -0.01 0.01 0.05 0.06 18 6 0.00 0.00 -0.01 0.01 -0.03 0.01 0.01 -0.11 -0.01 19 1 -0.02 0.04 -0.01 -0.04 0.03 -0.01 0.03 0.01 -0.07 20 16 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.01 21 6 0.00 0.00 -0.02 -0.02 0.02 -0.12 0.01 -0.07 0.02 22 6 0.00 0.00 0.02 -0.02 -0.03 0.12 -0.01 0.07 -0.02 23 16 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.00 24 6 -0.06 0.04 0.08 0.01 0.00 -0.01 0.00 0.01 0.00 25 6 0.06 -0.02 -0.08 -0.01 0.00 0.01 0.02 0.00 0.01 26 1 -0.04 -0.04 0.07 0.00 0.02 0.00 0.01 0.01 -0.01 27 1 -0.04 -0.04 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.02 28 1 0.03 0.05 0.00 0.00 0.01 0.01 0.01 0.02 0.02 29 1 0.03 0.05 -0.04 -0.02 -0.01 0.00 -0.02 0.00 0.03 30 1 0.02 -0.09 -0.03 0.00 0.01 0.00 0.02 -0.08 -0.01 31 1 -0.02 0.02 -0.02 0.00 0.01 0.00 -0.02 0.00 -0.03 32 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.01 33 1 0.01 -0.01 0.01 0.02 0.00 0.01 -0.02 0.04 0.00 34 1 -0.02 0.00 0.01 0.02 -0.05 0.02 0.02 -0.04 0.01 35 1 0.00 0.00 -0.02 -0.02 -0.08 -0.03 0.05 -0.08 0.26 36 1 -0.01 0.00 0.01 0.04 0.04 -0.04 0.22 0.20 -0.07 37 1 0.00 0.01 0.01 0.05 0.01 -0.05 0.17 0.00 -0.10 38 1 -0.01 0.00 0.00 -0.12 0.01 0.03 -0.21 -0.10 0.00 39 1 0.01 0.01 0.02 0.10 0.00 -0.11 0.11 -0.06 -0.28 40 1 0.00 0.00 -0.03 -0.01 0.01 -0.01 -0.07 0.02 0.36 41 1 -0.03 0.03 0.00 0.04 -0.06 0.02 0.16 -0.24 0.21 42 1 0.01 -0.05 0.02 0.01 0.01 0.00 0.12 -0.01 0.13 43 1 -0.03 0.01 0.00 0.02 -0.02 0.01 -0.06 0.23 -0.04 44 1 -0.04 -0.01 0.03 -0.30 -0.03 0.28 0.04 -0.19 -0.12 45 1 0.06 0.01 -0.01 0.46 0.06 -0.05 -0.14 -0.08 -0.01 46 1 0.07 0.02 0.01 0.49 0.12 0.07 -0.16 0.04 0.00 47 1 -0.04 -0.01 -0.05 -0.29 -0.06 -0.33 -0.01 0.17 0.11 48 1 0.43 -0.27 0.04 -0.05 0.02 0.00 0.00 -0.01 0.00 49 1 -0.20 0.08 -0.27 0.03 -0.02 0.03 0.01 -0.02 -0.01 50 1 -0.25 0.20 -0.29 0.01 -0.02 0.03 -0.03 0.01 -0.02 51 1 -0.10 0.02 0.25 0.01 0.00 -0.02 -0.03 -0.01 0.08 52 1 -0.11 0.05 -0.27 0.01 -0.01 0.03 -0.04 0.00 0.01 53 1 -0.08 0.10 -0.32 0.01 -0.01 0.03 -0.01 0.01 -0.07 64 65 66 A A A Frequencies -- 998.0669 1002.8997 1019.2444 Red. masses -- 2.2270 1.9768 1.5684 Frc consts -- 1.3070 1.1714 0.9600 IR Inten -- 1.8315 4.9437 9.9407 Dip. str. -- 7.3208 19.6653 38.9085 Rot. str. -- 5.6710 0.7385 -19.8239 E-M angle -- 55.3798 88.6115 127.5385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 0.01 0.02 0.04 -0.02 0.02 2 6 0.00 0.00 0.01 -0.03 0.00 -0.07 -0.04 0.04 -0.02 3 6 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.04 0.02 -0.01 4 6 0.00 0.00 -0.01 0.01 0.00 0.07 -0.02 -0.01 0.02 5 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.04 -0.02 -0.02 6 6 0.01 0.01 0.00 -0.03 0.00 0.03 0.01 0.00 0.02 7 6 -0.01 -0.02 0.00 0.05 0.01 -0.01 0.06 -0.02 0.00 8 8 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.00 9 6 -0.01 0.00 0.00 0.02 0.03 0.03 0.00 -0.06 0.01 10 1 -0.04 -0.02 0.00 0.25 0.05 0.06 -0.05 0.38 -0.01 11 6 0.01 -0.01 0.00 -0.08 -0.07 -0.08 0.01 0.06 0.00 12 6 0.01 0.00 -0.02 0.03 0.06 0.12 0.00 -0.09 -0.03 13 6 -0.03 0.04 -0.03 0.02 0.00 0.00 -0.02 0.04 0.01 14 6 0.02 -0.02 0.02 -0.03 -0.07 -0.04 0.01 0.03 0.02 15 6 -0.02 0.03 0.01 0.03 0.04 -0.04 -0.02 0.00 0.00 16 6 0.00 -0.03 -0.01 0.03 -0.01 0.08 0.00 -0.01 -0.01 17 6 0.01 0.01 0.02 -0.07 -0.04 -0.03 0.02 0.02 -0.01 18 6 0.01 -0.04 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.05 19 1 -0.01 -0.02 -0.02 0.06 0.23 0.11 -0.05 -0.17 -0.02 20 16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 0.21 0.06 0.01 0.01 0.01 0.00 0.00 0.00 22 6 0.05 -0.21 -0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 23 16 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.04 -0.02 0.03 0.07 -0.03 25 6 0.00 0.00 0.00 0.00 -0.03 0.01 -0.01 -0.07 0.02 26 1 0.00 0.00 -0.01 -0.03 -0.02 0.09 -0.03 0.06 0.14 27 1 0.00 -0.01 0.01 0.00 0.03 -0.05 -0.08 -0.04 -0.10 28 1 0.01 0.02 0.01 -0.03 -0.12 -0.08 0.05 -0.01 0.16 29 1 -0.01 0.00 0.02 0.01 -0.02 -0.13 0.04 -0.01 -0.19 30 1 0.01 -0.03 0.00 -0.04 0.03 -0.11 -0.07 0.06 -0.04 31 1 -0.01 0.01 -0.01 0.04 -0.13 0.00 0.08 -0.04 0.03 32 1 0.00 0.00 0.00 0.00 0.10 -0.06 -0.07 0.04 -0.05 33 1 -0.01 -0.01 0.00 0.17 0.28 -0.03 -0.07 -0.06 -0.01 34 1 0.01 0.00 -0.01 -0.19 -0.19 0.32 0.03 0.09 -0.10 35 1 0.01 -0.04 0.07 0.03 0.04 -0.03 -0.01 -0.04 0.01 36 1 0.09 0.09 0.00 0.00 0.00 -0.08 0.01 -0.01 -0.04 37 1 0.07 0.02 -0.03 0.08 -0.06 -0.19 -0.01 -0.01 0.00 38 1 -0.08 -0.05 0.00 -0.09 0.24 0.07 -0.02 -0.02 0.00 39 1 0.06 -0.01 -0.09 0.07 0.02 -0.13 0.00 -0.02 -0.06 40 1 -0.04 0.01 0.11 -0.13 -0.01 -0.04 0.04 0.00 0.03 41 1 0.04 -0.07 0.06 0.01 -0.03 0.11 0.03 -0.02 -0.08 42 1 0.04 -0.02 0.05 0.07 -0.06 0.11 -0.07 0.13 -0.13 43 1 -0.02 0.06 -0.01 -0.11 0.21 -0.05 0.12 -0.18 0.05 44 1 0.14 0.55 0.08 0.02 0.01 -0.02 -0.01 0.02 0.01 45 1 -0.01 0.23 0.06 -0.02 0.01 0.00 0.01 -0.01 0.00 46 1 0.05 -0.22 -0.06 -0.01 -0.01 -0.01 0.01 -0.01 0.00 47 1 0.33 -0.51 -0.05 0.03 -0.03 0.01 -0.01 0.01 0.00 48 1 0.01 0.00 0.00 -0.15 -0.01 -0.02 -0.22 -0.05 -0.04 49 1 0.00 0.00 -0.01 0.14 -0.13 0.08 0.27 -0.25 0.13 50 1 0.00 0.00 0.00 -0.15 0.02 0.00 -0.29 0.05 -0.02 51 1 -0.01 -0.01 0.02 0.01 0.05 0.08 0.04 0.12 0.15 52 1 -0.01 0.00 0.01 0.02 0.04 -0.14 0.04 0.08 -0.32 53 1 0.00 0.00 -0.02 -0.02 0.04 0.09 -0.04 0.09 0.22 67 68 69 A A A Frequencies -- 1022.1543 1026.5052 1053.3862 Red. masses -- 1.9610 2.4220 2.0413 Frc consts -- 1.2072 1.5036 1.3345 IR Inten -- 23.4907 1.0969 40.0300 Dip. str. -- 91.6826 4.2632 151.6022 Rot. str. -- -70.8345 -6.0523 69.3667 E-M angle -- 144.8025 103.8189 63.4519 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.04 -0.06 0.04 -0.01 0.00 0.01 -0.02 -0.05 2 6 -0.08 -0.04 -0.04 -0.04 0.01 -0.01 -0.01 -0.02 0.08 3 6 -0.04 -0.07 0.10 -0.01 0.04 0.02 0.04 -0.08 0.08 4 6 -0.03 -0.01 0.02 -0.02 -0.04 0.00 0.11 0.06 -0.08 5 6 0.04 -0.02 0.01 0.01 -0.01 0.00 -0.04 0.01 0.01 6 6 -0.06 0.05 -0.05 0.01 -0.04 -0.03 -0.08 0.02 -0.04 7 6 0.11 -0.01 0.01 0.04 0.06 0.00 0.08 0.02 0.00 8 8 -0.01 0.01 0.02 -0.01 -0.01 0.03 -0.01 0.00 0.03 9 6 -0.01 -0.02 0.05 -0.02 0.03 -0.01 0.06 0.01 -0.06 10 1 -0.01 0.19 0.05 -0.11 -0.10 -0.01 -0.04 -0.16 -0.07 11 6 0.05 0.01 -0.02 0.09 -0.10 0.08 -0.10 0.01 0.03 12 6 -0.01 0.00 -0.01 -0.05 0.21 -0.07 -0.01 -0.02 0.00 13 6 -0.02 0.00 0.02 -0.01 -0.10 -0.02 0.00 0.02 0.00 14 6 0.00 0.01 0.03 -0.02 -0.03 0.02 0.02 0.00 -0.01 15 6 -0.01 -0.01 -0.03 0.01 -0.05 0.01 -0.01 -0.01 0.01 16 6 0.01 0.01 0.01 -0.02 0.03 -0.05 0.01 0.00 -0.01 17 6 0.00 0.02 -0.02 0.04 -0.01 0.05 0.00 0.01 0.00 18 6 -0.03 -0.01 0.01 -0.05 -0.02 -0.06 -0.03 -0.02 0.00 19 1 -0.08 0.04 0.00 -0.04 0.27 -0.07 0.00 -0.03 0.00 20 16 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.04 -0.04 -0.03 0.02 0.03 -0.01 0.01 0.02 0.05 25 6 0.05 0.06 0.00 -0.02 -0.04 0.00 -0.07 -0.03 -0.02 26 1 0.03 0.18 0.08 0.00 0.10 0.08 -0.03 -0.05 0.00 27 1 0.05 0.16 -0.31 -0.07 -0.04 -0.08 0.18 0.25 -0.27 28 1 -0.01 -0.09 0.10 0.05 0.04 0.18 -0.07 -0.15 -0.06 29 1 0.01 -0.07 -0.18 0.01 -0.04 -0.13 0.10 0.12 0.19 30 1 -0.09 0.01 0.08 -0.08 0.17 0.05 0.04 -0.09 0.12 31 1 0.11 0.03 0.04 0.07 0.05 0.06 0.03 -0.03 0.00 32 1 -0.29 0.04 -0.11 -0.05 -0.11 0.02 -0.30 0.07 -0.15 33 1 0.01 0.04 -0.02 0.03 -0.14 0.07 -0.16 0.02 0.03 34 1 0.11 -0.04 0.00 0.13 -0.06 -0.05 -0.10 0.01 0.02 35 1 -0.01 -0.02 -0.02 -0.01 0.07 -0.03 -0.02 -0.07 -0.01 36 1 -0.02 -0.03 -0.06 -0.04 0.00 0.16 0.03 0.03 0.03 37 1 0.00 -0.01 -0.03 -0.05 0.08 0.16 0.05 0.04 0.00 38 1 -0.03 0.02 0.01 0.02 -0.21 -0.03 0.04 0.01 -0.01 39 1 -0.01 -0.03 -0.07 -0.04 0.03 0.23 0.02 0.00 -0.04 40 1 0.06 -0.01 0.00 0.08 0.01 -0.09 -0.03 0.00 0.09 41 1 0.08 -0.10 0.02 0.13 -0.19 0.17 0.11 -0.14 0.07 42 1 -0.03 0.16 -0.07 0.06 0.11 0.06 0.00 0.16 -0.04 43 1 0.06 0.01 -0.01 -0.08 0.33 -0.11 0.04 0.08 -0.03 44 1 0.00 0.01 0.00 0.02 -0.04 -0.04 0.00 0.01 0.01 45 1 -0.01 0.00 0.00 -0.04 0.02 0.00 0.00 -0.01 0.00 46 1 -0.01 0.00 0.00 -0.06 0.01 -0.01 0.01 0.00 0.00 47 1 0.01 0.00 0.01 0.03 -0.02 0.02 0.00 -0.01 0.00 48 1 -0.05 0.16 -0.01 -0.11 -0.02 -0.02 0.18 -0.15 0.03 49 1 -0.16 0.17 -0.01 0.13 -0.12 0.07 -0.02 -0.02 -0.09 50 1 0.24 -0.08 0.09 -0.12 0.02 0.00 -0.14 0.08 -0.11 51 1 -0.11 -0.13 0.05 0.05 0.07 0.00 0.11 0.09 -0.19 52 1 -0.12 -0.07 0.29 0.06 0.04 -0.19 0.13 0.02 -0.14 53 1 -0.01 -0.05 -0.39 0.00 0.04 0.20 0.03 0.00 0.36 70 71 72 A A A Frequencies -- 1063.4875 1074.9646 1087.6104 Red. masses -- 2.0070 2.1380 2.3835 Frc consts -- 1.3374 1.4556 1.6612 IR Inten -- 4.8583 34.8499 4.9934 Dip. str. -- 18.2248 129.3345 18.3161 Rot. str. -- 19.8907 -14.3005 -9.2857 E-M angle -- 62.1078 102.1356 102.0052 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 -0.01 -0.04 -0.07 0.05 -0.06 0.05 -0.02 2 6 -0.01 -0.01 -0.03 0.00 0.04 0.05 0.07 -0.05 0.01 3 6 -0.02 -0.01 0.04 0.01 0.08 -0.13 0.07 -0.05 0.06 4 6 -0.02 0.00 0.03 0.03 -0.01 -0.04 -0.06 0.03 -0.04 5 6 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.02 -0.01 -0.02 6 6 0.03 0.01 -0.03 -0.03 -0.04 0.09 -0.04 0.01 -0.02 7 6 -0.05 -0.01 0.00 0.14 0.03 -0.02 -0.01 0.01 0.00 8 8 0.01 0.00 0.00 -0.03 -0.01 -0.01 0.01 0.00 0.00 9 6 0.01 -0.02 0.00 -0.01 -0.01 0.01 -0.11 -0.01 0.06 10 1 0.06 0.08 0.00 -0.12 0.00 -0.01 -0.27 -0.08 0.05 11 6 0.00 0.02 0.00 0.02 0.01 0.00 0.12 -0.01 -0.05 12 6 -0.07 -0.03 0.02 -0.02 0.00 0.00 0.06 0.02 -0.03 13 6 -0.02 0.02 0.00 0.03 0.01 -0.01 0.01 -0.02 0.01 14 6 0.10 0.02 -0.08 0.01 -0.01 0.02 -0.04 -0.01 0.12 15 6 -0.08 -0.08 0.03 -0.03 -0.04 -0.04 -0.03 -0.03 -0.10 16 6 0.12 0.06 -0.06 0.08 0.04 0.00 0.09 0.04 0.03 17 6 -0.08 0.00 0.09 -0.06 0.00 0.03 -0.07 0.02 0.00 18 6 0.03 -0.02 -0.05 -0.06 -0.02 0.01 0.01 0.02 0.01 19 1 -0.06 -0.07 0.02 -0.15 0.00 0.01 -0.17 0.09 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 22 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 -0.01 -0.01 -0.05 0.02 0.04 0.06 0.01 25 6 0.00 0.00 -0.01 0.03 0.02 0.03 0.00 -0.02 0.01 26 1 0.04 0.07 -0.03 -0.11 -0.17 0.13 0.03 -0.10 -0.18 27 1 -0.01 0.01 -0.02 -0.07 -0.11 0.09 0.15 0.12 0.11 28 1 0.01 0.02 0.00 0.01 -0.04 0.09 -0.02 0.09 -0.17 29 1 -0.03 -0.06 -0.09 0.10 0.13 0.08 -0.06 0.00 0.24 30 1 -0.01 -0.02 0.11 -0.01 0.10 -0.41 0.14 -0.18 0.11 31 1 0.03 0.09 0.02 0.01 -0.28 -0.02 -0.07 0.01 -0.04 32 1 0.01 -0.07 0.05 0.01 0.18 -0.12 -0.12 0.03 -0.06 33 1 0.02 -0.05 0.00 -0.03 -0.01 0.00 0.08 0.08 -0.04 34 1 0.01 0.02 -0.02 0.09 -0.02 -0.04 0.22 -0.07 -0.05 35 1 -0.11 -0.28 -0.03 -0.04 -0.11 -0.05 0.01 -0.03 -0.01 36 1 0.06 -0.03 -0.03 -0.03 -0.08 -0.11 -0.11 -0.19 -0.30 37 1 0.31 0.20 0.00 0.14 0.06 -0.05 0.05 -0.05 -0.12 38 1 0.46 0.20 -0.11 0.17 0.15 -0.02 0.04 0.19 0.02 39 1 -0.07 0.03 0.12 -0.07 0.01 0.07 -0.14 -0.01 0.05 40 1 -0.23 0.04 0.29 -0.09 0.01 0.09 0.05 -0.03 -0.06 41 1 -0.05 0.03 0.10 0.15 -0.19 0.06 -0.04 0.06 -0.04 42 1 0.10 -0.19 0.17 -0.03 0.26 -0.09 -0.02 -0.03 -0.01 43 1 -0.16 0.19 -0.04 0.08 0.07 -0.03 0.00 -0.05 0.02 44 1 -0.02 0.05 0.04 0.00 0.00 0.00 0.00 -0.03 -0.01 45 1 0.05 -0.02 -0.01 0.00 -0.01 0.00 -0.03 0.01 0.01 46 1 0.06 0.01 0.01 0.00 0.00 0.00 -0.03 -0.01 -0.01 47 1 -0.02 -0.01 -0.03 0.01 -0.01 0.00 0.01 0.01 0.01 48 1 -0.07 0.02 -0.01 0.13 0.02 0.02 -0.06 -0.11 -0.01 49 1 0.04 -0.03 0.04 -0.14 0.12 -0.07 0.19 -0.18 0.04 50 1 -0.03 -0.01 0.02 0.16 -0.03 -0.01 -0.24 0.07 -0.04 51 1 0.00 0.00 -0.01 -0.05 -0.04 0.09 0.00 0.02 0.07 52 1 0.01 0.00 -0.01 -0.08 -0.01 0.10 -0.01 0.02 -0.08 53 1 0.00 0.00 0.00 -0.01 0.00 -0.13 -0.01 0.02 0.04 73 74 75 A A A Frequencies -- 1103.3016 1122.6374 1133.8490 Red. masses -- 2.0900 2.7495 1.0664 Frc consts -- 1.4990 2.0417 0.8077 IR Inten -- 10.5303 3.5609 2.4309 Dip. str. -- 38.0764 12.6540 8.5532 Rot. str. -- 5.7217 -20.9472 -6.6165 E-M angle -- 86.4096 127.8501 98.5277 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.05 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 2 6 -0.09 0.04 0.05 0.01 0.00 -0.05 0.00 0.00 0.00 3 6 -0.06 0.04 -0.01 0.00 -0.02 0.00 0.00 0.00 0.00 4 6 0.09 -0.03 -0.08 -0.01 0.00 0.09 0.00 0.00 0.00 5 6 0.01 0.04 -0.01 0.03 -0.03 0.06 0.00 0.00 0.00 6 6 0.07 -0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 0.00 7 6 -0.08 -0.02 0.00 0.01 -0.02 0.01 0.00 0.00 0.00 8 8 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 9 6 0.01 0.02 0.02 0.09 0.05 -0.09 0.00 0.00 0.00 10 1 -0.18 -0.02 0.00 0.36 -0.05 -0.06 -0.01 0.01 0.00 11 6 -0.02 -0.01 -0.02 -0.11 -0.04 0.09 0.00 0.00 0.00 12 6 0.08 -0.01 -0.02 0.10 0.05 -0.09 -0.01 -0.01 0.01 13 6 -0.02 -0.03 0.04 -0.04 0.04 -0.11 0.01 -0.01 0.01 14 6 -0.02 -0.01 0.10 -0.06 -0.01 0.15 0.01 0.01 -0.01 15 6 -0.03 -0.01 -0.07 -0.01 -0.09 -0.09 -0.01 0.01 0.00 16 6 0.06 0.00 0.02 0.06 0.08 -0.01 0.00 -0.01 0.00 17 6 -0.05 0.03 0.00 -0.04 -0.01 0.07 0.00 0.01 -0.01 18 6 0.04 0.03 -0.01 0.01 -0.01 0.05 0.00 0.00 0.00 19 1 -0.03 0.13 -0.01 -0.01 -0.34 -0.06 -0.02 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 21 6 0.00 0.00 0.01 0.01 0.01 0.01 0.02 -0.01 -0.04 22 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 -0.02 0.01 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 24 6 -0.03 -0.05 0.02 -0.01 0.01 -0.03 0.00 0.00 0.00 25 6 -0.04 -0.02 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 26 1 0.02 0.18 0.14 0.01 -0.01 -0.04 0.00 0.00 0.00 27 1 -0.05 0.02 -0.24 -0.04 -0.07 0.08 0.00 0.00 0.00 28 1 0.02 -0.11 0.27 0.00 0.02 -0.08 0.00 0.00 0.00 29 1 0.09 0.04 -0.16 -0.03 -0.06 -0.10 0.00 0.00 0.00 30 1 -0.14 0.20 0.14 0.01 -0.05 -0.03 0.00 0.00 0.01 31 1 0.06 0.12 0.05 -0.04 -0.01 -0.03 0.00 0.00 0.00 32 1 0.20 -0.12 0.15 0.01 0.02 0.00 0.01 0.00 0.00 33 1 -0.14 0.16 0.00 -0.03 -0.16 0.08 0.00 0.00 0.00 34 1 0.00 -0.04 0.02 -0.43 0.19 0.03 0.02 0.00 0.00 35 1 0.02 -0.04 0.05 0.00 0.02 -0.06 0.01 -0.01 0.03 36 1 -0.04 -0.10 -0.23 -0.12 -0.15 -0.08 0.01 0.01 -0.02 37 1 0.03 -0.06 -0.10 0.11 0.11 0.01 -0.01 -0.02 -0.01 38 1 -0.02 0.12 0.02 -0.04 -0.04 0.01 0.01 0.02 0.00 39 1 -0.10 -0.04 -0.06 -0.05 0.05 0.20 -0.02 -0.01 -0.01 40 1 0.08 -0.03 -0.06 -0.01 0.02 -0.10 0.01 0.00 0.02 41 1 -0.13 0.16 -0.05 0.02 -0.01 -0.08 0.00 0.00 0.00 42 1 0.01 -0.18 0.06 -0.05 0.03 -0.09 0.00 0.01 -0.01 43 1 -0.08 -0.04 0.03 0.09 -0.18 0.06 0.00 0.00 0.00 44 1 0.00 -0.02 -0.01 -0.04 -0.14 -0.02 -0.14 -0.30 -0.02 45 1 -0.02 0.00 0.00 -0.01 0.09 0.01 0.31 0.47 -0.04 46 1 -0.01 -0.01 -0.01 -0.10 0.03 -0.02 -0.42 0.39 -0.04 47 1 0.00 0.01 0.01 0.02 -0.01 0.02 0.33 -0.34 0.01 48 1 0.16 0.02 0.03 -0.10 0.06 -0.02 0.00 0.00 0.00 49 1 -0.17 0.14 -0.08 0.01 0.01 0.05 0.00 0.00 0.00 50 1 0.15 -0.02 -0.03 0.02 -0.02 0.05 0.00 0.00 0.00 51 1 0.06 0.06 -0.07 0.00 -0.03 -0.09 0.00 0.00 0.00 52 1 0.07 0.01 -0.08 0.01 -0.02 0.06 0.00 0.00 0.00 53 1 0.01 0.01 0.21 0.02 -0.04 -0.08 0.00 0.00 0.01 76 77 78 A A A Frequencies -- 1148.6414 1163.9640 1169.7366 Red. masses -- 2.3098 1.6964 1.4914 Frc consts -- 1.7955 1.3541 1.2023 IR Inten -- 18.4111 2.4515 2.3039 Dip. str. -- 63.9444 8.4023 7.8574 Rot. str. -- 24.9921 0.6094 7.8577 E-M angle -- 72.8376 82.0015 51.3269 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.03 0.01 0.00 0.01 0.02 -0.02 0.01 -0.04 2 6 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.03 0.01 0.03 3 6 -0.03 0.02 0.00 0.01 -0.04 -0.02 0.01 0.04 0.04 4 6 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.04 0.01 -0.04 5 6 -0.04 0.04 -0.08 0.05 0.01 0.03 -0.01 -0.07 0.03 6 6 0.03 -0.01 -0.01 0.00 0.03 0.00 0.01 -0.02 0.01 7 6 -0.01 -0.01 0.00 -0.06 -0.05 0.01 -0.02 0.02 0.00 8 8 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.01 9 6 -0.05 0.00 0.05 -0.02 -0.01 0.02 0.05 -0.01 -0.01 10 1 -0.03 -0.03 0.06 -0.08 0.04 0.01 -0.10 0.07 -0.03 11 6 0.03 0.00 -0.08 0.02 0.01 -0.02 -0.03 0.01 0.02 12 6 0.05 -0.04 0.05 -0.01 -0.01 0.02 0.00 -0.04 -0.01 13 6 -0.08 0.11 -0.04 0.13 0.08 -0.06 0.02 0.01 0.08 14 6 -0.09 0.06 0.01 -0.04 -0.01 -0.01 -0.03 0.02 0.04 15 6 0.07 -0.11 0.00 0.04 0.00 -0.02 0.02 -0.02 -0.02 16 6 -0.05 0.10 -0.04 -0.03 0.03 0.03 -0.02 0.02 0.01 17 6 0.03 -0.10 0.04 0.01 -0.05 -0.02 0.00 -0.02 -0.03 18 6 0.04 -0.03 -0.01 -0.08 -0.04 0.03 0.00 -0.01 -0.03 19 1 0.07 -0.10 0.05 -0.10 -0.01 0.03 0.09 0.21 -0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.01 0.01 0.00 0.02 0.01 0.00 0.04 0.02 22 6 0.01 -0.02 -0.02 0.01 -0.02 -0.01 0.02 -0.04 -0.03 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 -0.02 0.02 -0.02 0.00 0.00 0.01 0.03 -0.01 25 6 0.02 -0.02 0.04 -0.04 0.00 -0.02 0.01 0.03 -0.02 26 1 -0.07 -0.04 0.15 0.10 0.15 -0.11 0.07 0.11 -0.15 27 1 0.07 0.14 -0.19 0.00 0.01 0.04 -0.15 -0.25 0.20 28 1 -0.06 -0.13 -0.09 0.04 0.07 0.09 0.08 0.12 0.26 29 1 0.06 0.12 0.13 -0.07 -0.13 -0.15 -0.04 -0.10 -0.15 30 1 -0.02 0.00 0.02 -0.05 0.09 0.30 0.19 -0.30 -0.24 31 1 0.09 0.03 0.05 -0.22 0.03 -0.12 -0.01 -0.01 0.01 32 1 -0.15 -0.01 -0.05 0.31 -0.03 0.15 -0.17 0.02 -0.08 33 1 0.14 0.10 -0.06 0.02 0.02 -0.02 -0.21 0.08 0.02 34 1 0.02 -0.06 0.05 0.11 -0.06 -0.01 0.12 -0.07 -0.02 35 1 -0.03 0.13 -0.24 -0.02 0.01 -0.17 -0.04 -0.05 -0.16 36 1 -0.13 -0.06 0.31 -0.06 -0.04 0.04 -0.02 0.02 0.11 37 1 0.10 0.27 0.17 -0.03 0.02 0.02 0.08 0.08 0.00 38 1 -0.02 -0.20 -0.02 0.15 0.12 0.01 0.00 0.00 0.00 39 1 0.25 0.10 0.06 0.06 0.06 0.08 0.11 0.00 -0.15 40 1 -0.19 0.06 -0.13 -0.22 0.03 0.16 -0.08 0.01 0.00 41 1 -0.03 0.02 0.04 0.22 -0.27 0.06 -0.01 0.00 0.07 42 1 0.07 -0.14 0.09 -0.03 0.31 -0.10 0.05 -0.03 0.07 43 1 -0.07 0.03 0.01 0.19 0.02 -0.04 -0.07 0.13 -0.04 44 1 -0.06 -0.11 -0.01 -0.05 -0.09 0.00 -0.11 -0.22 0.00 45 1 0.03 0.11 0.00 -0.01 0.03 0.01 -0.02 0.10 0.02 46 1 -0.10 0.04 -0.02 -0.02 -0.02 -0.01 -0.06 -0.03 -0.03 47 1 -0.06 0.07 0.00 -0.06 0.06 0.00 -0.15 0.14 0.00 48 1 0.08 -0.04 0.02 0.03 0.02 0.00 -0.09 -0.03 -0.02 49 1 -0.01 0.00 -0.03 -0.07 0.06 -0.03 0.07 -0.07 0.02 50 1 0.04 0.00 -0.02 0.02 0.01 -0.02 -0.10 0.02 0.01 51 1 -0.03 0.01 0.18 0.06 0.04 -0.13 -0.02 -0.06 -0.08 52 1 -0.06 0.02 -0.06 0.08 0.00 -0.02 -0.01 -0.03 0.12 53 1 -0.03 0.06 -0.02 0.02 -0.02 0.15 0.03 -0.06 -0.09 79 80 81 A A A Frequencies -- 1178.0274 1186.9193 1196.6726 Red. masses -- 1.4690 1.9870 2.0365 Frc consts -- 1.2011 1.6493 1.7183 IR Inten -- 0.5328 43.1647 16.8772 Dip. str. -- 1.8042 145.0825 56.2644 Rot. str. -- -8.4951 4.5202 -43.6511 E-M angle -- 149.2172 88.5269 128.0064 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 0.02 0.03 0.02 -0.01 0.00 2 6 -0.02 0.01 0.02 0.03 0.00 -0.01 0.04 -0.01 -0.03 3 6 0.00 0.02 0.02 0.04 -0.06 -0.07 -0.02 0.00 -0.01 4 6 0.03 0.00 -0.03 -0.03 -0.01 0.01 -0.06 0.00 0.07 5 6 -0.01 -0.03 0.00 0.12 -0.03 0.08 -0.05 0.05 0.00 6 6 0.01 -0.01 0.00 -0.07 0.03 0.03 0.01 0.01 -0.01 7 6 -0.03 0.00 0.00 0.12 0.00 -0.01 -0.04 -0.02 0.00 8 8 0.00 0.00 0.00 -0.02 0.00 -0.02 0.01 0.00 -0.02 9 6 0.01 0.00 0.01 -0.03 -0.02 0.00 0.03 -0.01 -0.07 10 1 -0.05 0.02 0.00 -0.11 0.02 -0.01 0.11 -0.04 -0.06 11 6 -0.01 -0.01 -0.01 0.02 0.01 -0.01 -0.01 0.03 0.08 12 6 0.02 0.00 0.01 0.01 -0.03 -0.01 -0.03 -0.04 -0.07 13 6 0.01 0.03 -0.02 -0.08 0.00 0.08 0.08 0.01 0.14 14 6 -0.04 0.00 0.01 -0.02 0.04 0.02 -0.05 0.01 0.10 15 6 0.02 -0.02 -0.01 0.01 -0.05 0.00 0.02 0.00 -0.04 16 6 -0.01 0.03 0.00 0.00 0.02 -0.03 -0.02 0.00 0.02 17 6 0.00 -0.03 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.06 18 6 0.00 -0.01 0.00 0.04 0.01 -0.02 -0.03 -0.01 -0.04 19 1 -0.03 0.01 0.01 0.13 0.09 -0.03 0.22 0.21 -0.11 20 16 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 -0.10 -0.06 0.00 -0.02 -0.01 0.00 -0.02 -0.01 22 6 -0.03 0.10 0.07 0.00 0.02 0.01 -0.01 0.02 0.01 23 16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.01 0.00 -0.04 0.01 0.00 0.02 -0.02 -0.02 25 6 0.00 0.01 0.00 -0.07 0.02 -0.03 0.03 -0.02 0.00 26 1 0.05 0.08 -0.07 0.02 -0.02 -0.06 -0.10 -0.15 0.17 27 1 -0.07 -0.10 0.07 0.03 0.03 0.10 0.07 0.11 -0.14 28 1 0.03 0.04 0.14 0.04 0.11 0.00 -0.08 -0.12 -0.28 29 1 -0.02 -0.05 -0.09 -0.09 -0.11 -0.05 0.06 0.15 0.21 30 1 0.10 -0.17 -0.07 -0.17 0.33 0.12 -0.08 0.10 0.06 31 1 -0.03 0.02 -0.01 -0.03 -0.13 -0.04 0.05 0.03 0.03 32 1 -0.08 0.00 -0.03 0.21 0.09 0.04 0.11 -0.04 0.07 33 1 -0.04 0.06 0.00 -0.02 0.02 -0.01 -0.17 -0.13 0.06 34 1 0.01 -0.03 0.01 0.11 -0.04 -0.03 0.11 0.02 -0.07 35 1 0.02 0.06 -0.01 -0.02 0.01 -0.05 -0.07 -0.13 -0.25 36 1 -0.05 -0.05 0.01 0.02 0.05 0.19 -0.02 0.03 0.06 37 1 -0.01 0.03 0.03 0.22 0.18 0.00 0.07 0.04 -0.05 38 1 0.00 -0.01 0.01 -0.19 -0.17 0.01 0.09 0.10 0.00 39 1 0.04 0.03 0.05 0.12 -0.02 -0.23 0.11 -0.02 -0.25 40 1 -0.06 0.01 -0.03 0.04 0.00 -0.12 -0.09 0.00 0.11 41 1 0.03 -0.04 0.01 -0.11 0.12 0.02 0.04 -0.08 0.12 42 1 0.01 0.03 0.00 0.04 -0.14 0.07 0.05 0.08 0.06 43 1 0.03 0.00 0.00 -0.14 0.06 0.00 -0.04 0.19 -0.07 44 1 0.31 0.57 0.01 0.06 0.13 0.01 0.07 0.13 0.01 45 1 0.05 -0.21 -0.04 0.03 -0.02 -0.01 0.00 -0.05 -0.01 46 1 0.08 0.13 0.06 -0.02 0.05 0.01 -0.01 0.04 0.01 47 1 0.40 -0.37 0.02 0.06 -0.05 0.00 0.11 -0.10 0.01 48 1 -0.02 -0.02 0.00 0.01 0.04 0.00 -0.04 0.05 -0.01 49 1 0.03 -0.03 0.00 -0.10 0.08 -0.05 0.04 -0.01 0.07 50 1 -0.04 0.01 0.00 -0.02 0.03 -0.04 0.07 -0.05 0.07 51 1 -0.01 -0.02 -0.01 0.09 0.03 -0.29 -0.03 0.01 0.15 52 1 -0.01 -0.01 0.04 0.14 -0.02 0.07 -0.06 0.03 -0.12 53 1 0.01 -0.02 -0.03 0.06 -0.09 0.19 -0.04 0.07 -0.10 82 83 84 A A A Frequencies -- 1211.3457 1226.0391 1230.8916 Red. masses -- 1.7479 1.8213 1.5259 Frc consts -- 1.5111 1.6130 1.3621 IR Inten -- 2.7393 1.3458 8.9964 Dip. str. -- 9.0215 4.3790 29.1578 Rot. str. -- 16.4250 0.1411 14.2946 E-M angle -- 50.4970 89.5058 69.0585 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.03 0.03 0.00 0.00 -0.03 0.02 0.00 -0.02 2 6 0.00 0.00 -0.01 0.01 -0.03 -0.03 -0.02 -0.01 0.00 3 6 0.04 -0.06 -0.01 -0.04 -0.02 0.04 -0.01 0.01 0.04 4 6 0.01 -0.05 0.00 0.00 0.02 -0.01 0.01 0.02 -0.01 5 6 -0.05 0.17 -0.06 0.07 0.11 0.18 -0.02 0.00 0.02 6 6 -0.03 -0.01 0.01 -0.01 0.02 -0.02 0.01 0.00 -0.02 7 6 0.03 0.02 0.00 0.00 -0.02 0.00 -0.03 0.00 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.03 0.01 0.01 -0.03 0.00 0.00 -0.01 0.00 0.01 10 1 0.13 0.00 0.02 -0.17 -0.06 -0.01 -0.04 -0.02 0.01 11 6 -0.01 0.00 0.01 0.01 0.00 -0.02 0.01 0.00 -0.01 12 6 -0.01 0.00 -0.01 0.01 -0.01 0.01 0.00 0.03 0.03 13 6 0.00 -0.03 0.02 -0.02 0.03 -0.01 0.07 -0.10 -0.07 14 6 0.00 0.01 0.01 0.00 0.00 -0.01 -0.03 0.02 -0.03 15 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.01 -0.05 0.01 16 6 0.01 0.00 0.00 -0.01 0.01 0.00 0.03 -0.01 0.01 17 6 -0.01 0.02 0.00 0.02 -0.02 0.00 -0.07 0.07 0.01 18 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.03 0.05 19 1 0.05 0.01 -0.02 -0.08 0.01 0.03 -0.03 -0.01 0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 -0.06 0.00 -0.02 -0.05 -0.07 0.01 0.00 -0.01 25 6 0.03 -0.08 0.03 -0.02 -0.06 -0.06 0.01 0.00 -0.01 26 1 0.14 0.14 -0.25 -0.08 -0.14 0.06 -0.01 0.00 0.03 27 1 0.05 0.05 0.12 -0.03 -0.06 0.04 -0.06 -0.08 0.00 28 1 0.11 0.22 0.21 0.06 0.13 0.07 -0.02 -0.05 -0.01 29 1 -0.17 -0.29 -0.30 0.09 0.18 0.22 0.09 0.15 0.14 30 1 0.14 -0.23 0.15 0.05 -0.22 -0.52 0.01 -0.04 -0.09 31 1 -0.08 -0.05 -0.04 0.14 -0.01 0.06 -0.05 0.04 -0.02 32 1 -0.12 0.06 -0.09 0.02 -0.02 0.03 0.13 -0.07 0.09 33 1 0.01 -0.03 0.01 -0.02 0.06 -0.01 0.02 0.04 -0.01 34 1 -0.05 0.03 -0.01 0.05 -0.03 -0.02 0.01 -0.01 0.01 35 1 -0.01 -0.02 -0.02 0.02 0.04 0.04 -0.03 -0.03 -0.08 36 1 0.03 0.05 0.08 -0.02 -0.04 -0.06 0.10 0.19 0.36 37 1 0.11 0.06 -0.03 -0.09 -0.04 0.03 0.46 0.25 -0.10 38 1 -0.09 -0.05 0.01 0.06 0.02 -0.01 -0.34 -0.15 0.06 39 1 0.01 -0.02 -0.10 0.00 0.02 0.09 -0.02 -0.07 -0.30 40 1 0.03 0.00 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.19 41 1 -0.03 0.03 -0.01 0.01 -0.01 0.01 0.02 0.01 -0.13 42 1 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.11 0.08 -0.13 43 1 -0.02 0.01 0.00 0.00 0.00 0.00 0.11 -0.15 0.05 44 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.02 0.04 0.00 45 1 0.00 0.00 0.00 0.00 0.01 0.00 0.02 0.02 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 47 1 0.00 0.00 0.00 -0.01 0.01 0.00 -0.03 0.03 0.00 48 1 0.08 0.09 0.02 -0.16 0.25 -0.03 -0.04 0.01 -0.01 49 1 -0.06 0.08 0.02 -0.05 0.13 0.14 0.03 -0.02 0.03 50 1 0.21 -0.06 0.04 0.19 -0.12 0.14 -0.01 -0.01 0.03 51 1 0.00 0.11 0.29 0.08 0.12 -0.02 -0.01 0.00 0.02 52 1 -0.06 0.06 -0.28 0.07 0.05 -0.31 -0.02 0.00 -0.03 53 1 -0.09 0.17 0.05 -0.03 0.08 0.09 -0.01 0.01 -0.03 85 86 87 A A A Frequencies -- 1248.9218 1258.6816 1266.4575 Red. masses -- 1.3046 1.2204 1.5392 Frc consts -- 1.1990 1.1391 1.4546 IR Inten -- 1.7624 1.5605 8.4753 Dip. str. -- 5.6296 4.9462 26.6975 Rot. str. -- 1.4695 1.4258 -2.8928 E-M angle -- 69.1867 80.2375 92.7390 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.00 0.03 -0.02 0.01 0.02 0.02 -0.02 2 6 0.01 -0.03 0.00 -0.05 0.02 -0.01 -0.04 -0.04 -0.03 3 6 -0.02 0.01 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.06 4 6 0.01 0.00 -0.02 -0.01 0.01 0.00 0.02 0.02 -0.03 5 6 0.06 -0.02 -0.03 0.04 0.02 0.00 0.02 0.00 -0.07 6 6 0.03 0.00 0.00 -0.01 0.00 0.01 -0.02 0.01 -0.02 7 6 -0.03 0.00 0.00 0.03 0.02 0.00 -0.01 -0.02 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.02 9 6 -0.02 0.01 0.04 -0.04 0.00 0.02 -0.02 0.00 0.05 10 1 0.10 0.01 0.05 0.03 -0.02 0.03 0.22 0.00 0.07 11 6 0.01 0.00 -0.02 0.02 0.00 -0.02 -0.01 0.01 -0.01 12 6 -0.01 0.01 -0.02 -0.02 0.01 -0.02 -0.04 -0.01 -0.05 13 6 0.00 -0.06 -0.02 -0.03 -0.03 0.00 0.07 0.06 0.09 14 6 -0.03 0.00 0.04 -0.02 0.00 0.04 0.03 0.00 0.00 15 6 0.02 0.02 -0.01 0.01 0.02 0.00 -0.02 -0.02 0.01 16 6 -0.02 -0.02 0.01 -0.02 -0.01 0.00 0.02 0.01 -0.01 17 6 0.03 0.02 -0.01 0.03 0.01 0.00 -0.04 -0.01 0.00 18 6 0.00 0.02 0.01 0.01 0.01 0.00 -0.03 -0.02 -0.03 19 1 0.23 -0.06 -0.05 0.22 -0.07 -0.04 0.06 -0.24 -0.05 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.01 0.00 22 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.00 0.02 -0.01 0.00 0.00 -0.01 0.00 0.02 25 6 -0.03 0.01 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 26 1 -0.15 -0.26 0.13 0.23 0.38 -0.21 -0.02 -0.02 0.03 27 1 0.13 0.18 -0.05 -0.22 -0.31 0.15 -0.08 -0.12 0.10 28 1 0.12 0.26 0.21 -0.12 -0.29 -0.15 0.08 0.14 0.22 29 1 -0.09 -0.14 -0.05 0.16 0.27 0.17 0.09 0.17 0.18 30 1 -0.03 0.02 -0.18 0.07 -0.10 0.07 0.01 -0.04 -0.15 31 1 0.20 0.00 0.10 -0.06 -0.04 -0.04 -0.04 0.03 -0.01 32 1 -0.18 0.01 -0.07 -0.07 0.03 -0.05 0.21 -0.05 0.11 33 1 0.28 -0.10 -0.02 0.20 -0.09 -0.03 0.39 -0.22 -0.03 34 1 -0.18 0.10 0.01 -0.12 0.07 0.04 -0.19 0.11 0.02 35 1 -0.10 -0.15 -0.27 -0.08 -0.12 -0.20 0.05 0.13 0.17 36 1 0.01 0.05 0.04 0.00 0.01 -0.01 0.00 -0.06 -0.08 37 1 0.00 -0.01 -0.01 -0.06 -0.04 0.01 0.06 0.04 -0.01 38 1 0.18 0.13 -0.02 0.17 0.09 -0.03 -0.18 -0.12 0.02 39 1 0.01 -0.03 -0.07 0.01 -0.02 -0.02 0.03 0.01 -0.07 40 1 -0.11 0.02 0.31 -0.07 0.02 0.17 0.12 -0.02 -0.33 41 1 -0.01 0.03 -0.04 -0.03 0.04 -0.01 0.04 -0.08 0.10 42 1 -0.03 -0.01 -0.03 -0.01 -0.03 -0.01 0.06 0.08 0.06 43 1 0.01 -0.06 0.02 -0.03 -0.02 0.01 -0.01 0.14 -0.05 44 1 -0.01 -0.01 0.01 -0.01 -0.02 0.01 -0.02 -0.05 0.00 45 1 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 46 1 0.01 0.00 0.00 0.01 0.00 0.00 0.03 -0.03 0.00 47 1 0.04 -0.04 0.00 0.04 -0.04 0.00 0.02 -0.02 0.00 48 1 0.06 -0.02 0.01 0.02 0.02 0.00 0.07 -0.05 0.01 49 1 -0.06 0.03 -0.06 -0.03 0.03 -0.02 -0.02 -0.01 -0.06 50 1 -0.01 0.04 -0.06 0.02 0.00 -0.01 -0.02 0.04 -0.06 51 1 0.02 0.01 -0.07 0.02 0.03 -0.02 0.00 0.01 0.01 52 1 0.06 -0.01 0.06 0.03 0.00 -0.02 0.02 -0.01 0.04 53 1 0.03 -0.05 0.09 0.00 0.00 0.06 0.01 -0.01 0.06 88 89 90 A A A Frequencies -- 1279.0355 1283.2219 1290.0570 Red. masses -- 1.6456 1.3249 1.7195 Frc consts -- 1.5862 1.2854 1.6861 IR Inten -- 21.8280 2.8181 3.9764 Dip. str. -- 68.0829 8.7613 12.2966 Rot. str. -- 1.9772 16.5963 -13.4256 E-M angle -- 88.9844 67.6900 113.7137 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 -0.03 -0.01 -0.01 0.00 -0.03 -0.06 0.00 2 6 -0.03 -0.04 -0.02 0.01 0.01 0.01 0.02 0.05 0.06 3 6 0.03 -0.03 0.08 0.00 0.01 0.00 0.00 0.05 0.02 4 6 0.02 0.01 -0.02 0.01 0.00 -0.01 0.07 0.00 -0.06 5 6 -0.09 0.00 -0.05 -0.03 -0.01 0.03 -0.09 -0.03 0.13 6 6 -0.07 0.02 -0.04 0.00 0.00 0.00 -0.02 -0.01 0.00 7 6 0.09 -0.01 0.01 0.01 0.00 0.00 0.05 0.01 0.00 8 8 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 9 6 0.04 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.05 10 1 0.02 -0.01 0.00 -0.05 0.01 0.00 -0.05 0.01 0.04 11 6 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 12 6 0.02 0.00 0.02 -0.01 0.00 0.01 -0.03 0.01 -0.02 13 6 -0.08 0.00 -0.04 0.00 0.00 0.00 0.00 0.01 0.03 14 6 -0.02 0.00 0.01 0.00 0.02 0.00 0.00 0.00 0.03 15 6 0.01 0.03 0.00 0.01 -0.01 0.01 0.00 0.01 0.00 16 6 -0.01 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 17 6 0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 19 1 0.10 0.07 0.01 0.07 -0.02 0.00 0.23 -0.18 -0.05 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.07 0.08 0.00 -0.02 -0.02 0.00 22 6 0.00 0.00 0.00 -0.09 0.06 0.00 0.02 -0.02 0.00 23 16 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 24 6 0.03 0.01 0.01 0.01 0.00 -0.01 0.03 0.01 -0.04 25 6 0.03 -0.01 0.01 0.01 0.00 -0.01 0.03 0.00 -0.03 26 1 -0.06 -0.10 0.05 -0.01 0.00 0.00 0.02 0.08 -0.06 27 1 -0.09 -0.14 0.15 0.04 0.06 -0.06 0.16 0.24 -0.24 28 1 0.10 0.21 0.24 -0.01 -0.03 -0.04 -0.06 -0.14 -0.12 29 1 0.06 0.09 0.10 -0.03 -0.07 -0.06 -0.11 -0.22 -0.23 30 1 -0.13 0.24 -0.11 0.00 0.01 0.00 0.03 -0.01 -0.05 31 1 -0.10 -0.02 -0.08 -0.05 0.00 -0.02 -0.23 0.03 -0.10 32 1 0.52 -0.13 0.29 0.06 -0.01 0.03 0.26 -0.05 0.12 33 1 -0.15 0.12 0.01 0.00 0.02 -0.01 0.33 -0.12 -0.05 34 1 0.08 -0.06 -0.01 0.02 -0.02 0.01 -0.20 0.09 0.06 35 1 -0.06 -0.13 -0.17 0.00 0.01 -0.01 -0.05 -0.07 -0.10 36 1 0.00 0.02 0.01 -0.02 -0.04 -0.02 0.03 0.03 0.00 37 1 -0.11 -0.07 0.03 0.05 0.05 0.01 -0.01 -0.03 -0.01 38 1 0.20 0.10 -0.04 -0.05 -0.04 0.00 0.04 0.01 -0.01 39 1 -0.01 0.00 0.08 0.02 0.00 -0.04 -0.02 -0.01 0.01 40 1 -0.06 0.02 0.12 0.00 0.00 0.00 0.05 -0.01 -0.06 41 1 -0.03 0.05 -0.03 -0.01 0.01 -0.01 -0.01 0.00 0.03 42 1 -0.02 -0.07 -0.02 0.00 0.00 -0.01 0.01 0.01 0.01 43 1 -0.03 -0.06 0.03 0.00 0.00 0.00 -0.02 0.03 -0.01 44 1 0.00 0.01 0.01 -0.22 -0.48 0.00 0.05 0.13 0.01 45 1 -0.01 -0.01 0.00 -0.23 -0.35 -0.01 0.05 0.08 0.00 46 1 -0.02 0.02 0.00 0.33 -0.25 0.01 -0.10 0.08 0.00 47 1 0.01 -0.01 0.00 0.36 -0.39 0.03 -0.09 0.10 -0.01 48 1 0.00 -0.07 0.00 -0.04 0.01 -0.01 -0.17 0.03 -0.03 49 1 0.06 -0.06 0.00 0.03 -0.01 0.03 0.09 -0.02 0.12 50 1 -0.04 0.01 0.01 -0.01 -0.02 0.03 -0.04 -0.07 0.12 51 1 -0.04 -0.03 0.11 -0.01 -0.01 0.00 -0.03 -0.05 0.00 52 1 -0.09 0.00 -0.01 -0.02 0.01 -0.02 -0.08 0.02 -0.07 53 1 -0.03 0.05 -0.07 -0.01 0.01 -0.04 -0.02 0.03 -0.15 91 92 93 A A A Frequencies -- 1298.9055 1312.2408 1317.2934 Red. masses -- 1.2594 1.3564 1.2082 Frc consts -- 1.2519 1.3762 1.2353 IR Inten -- 9.7857 2.0618 4.8557 Dip. str. -- 30.0552 6.2680 14.7055 Rot. str. -- -41.2011 9.5855 -9.0619 E-M angle -- 120.5563 44.7324 106.3349 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 0.03 -0.06 0.00 0.00 0.00 2 6 0.00 -0.02 -0.02 0.02 0.06 0.08 0.00 0.00 0.00 3 6 -0.02 0.01 -0.01 0.04 -0.03 0.04 0.00 0.00 0.00 4 6 -0.01 0.00 -0.01 0.01 -0.02 0.02 0.01 0.00 -0.01 5 6 0.02 0.00 0.00 0.00 0.02 -0.03 -0.02 0.00 0.01 6 6 0.02 -0.01 0.01 -0.05 0.03 -0.04 0.00 0.00 0.00 7 6 0.00 0.01 0.00 -0.04 -0.03 0.01 0.01 0.01 0.00 8 8 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 9 6 0.01 -0.03 -0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 10 1 0.14 0.05 0.00 -0.11 0.02 -0.02 0.03 0.00 0.01 11 6 -0.07 0.04 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 12 6 -0.04 0.01 0.02 -0.02 0.01 0.00 -0.02 0.00 -0.01 13 6 0.00 0.02 -0.07 0.02 0.02 -0.02 0.00 -0.05 -0.02 14 6 0.02 0.00 0.04 0.01 0.00 0.01 0.05 -0.02 0.01 15 6 -0.02 0.01 0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 16 6 0.04 0.00 0.00 0.01 0.01 0.00 -0.03 0.07 -0.01 17 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 0.00 18 6 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.02 0.01 19 1 0.59 0.11 -0.06 0.22 -0.03 -0.03 0.14 0.15 -0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.02 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 25 6 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 0.00 26 1 0.02 0.03 -0.01 -0.04 -0.07 -0.02 0.01 0.01 -0.01 27 1 0.05 0.08 -0.07 -0.13 -0.22 0.18 0.01 0.01 -0.01 28 1 0.03 0.07 0.05 -0.15 -0.27 -0.25 0.01 0.01 0.03 29 1 0.05 0.07 0.07 -0.11 -0.24 -0.26 -0.01 0.01 0.02 30 1 0.03 -0.06 0.02 -0.06 0.15 -0.23 -0.02 0.04 0.02 31 1 -0.13 0.04 -0.05 0.54 -0.08 0.24 -0.04 -0.02 -0.03 32 1 -0.07 0.02 -0.04 0.08 -0.06 0.09 0.02 -0.02 0.02 33 1 0.07 -0.10 -0.01 0.07 -0.06 -0.02 0.06 -0.06 0.00 34 1 0.50 -0.33 0.02 0.09 -0.08 0.04 0.01 0.00 0.00 35 1 -0.03 -0.07 -0.01 0.01 0.01 0.03 0.13 0.24 0.28 36 1 0.01 -0.01 -0.06 -0.01 -0.04 -0.05 -0.20 -0.35 -0.37 37 1 0.01 -0.04 -0.03 0.02 0.01 0.00 -0.02 0.13 0.10 38 1 -0.17 -0.09 0.03 -0.09 -0.05 0.02 -0.07 -0.07 0.01 39 1 -0.14 0.02 0.23 -0.04 0.01 0.05 0.21 -0.02 -0.29 40 1 0.05 -0.01 -0.11 -0.01 0.00 -0.02 -0.26 0.05 0.34 41 1 0.02 -0.01 -0.03 0.03 -0.04 0.00 0.00 0.02 -0.05 42 1 -0.02 -0.01 -0.02 -0.01 0.01 0.00 -0.04 -0.02 -0.05 43 1 0.03 -0.03 0.01 0.03 -0.02 0.00 0.00 -0.04 0.02 44 1 0.00 0.02 0.01 0.00 0.01 0.00 0.05 0.02 -0.05 45 1 -0.02 -0.03 0.00 0.00 -0.01 0.00 0.11 0.23 0.02 46 1 -0.04 0.04 0.00 -0.02 0.02 0.00 0.12 -0.16 -0.01 47 1 -0.02 0.00 -0.01 -0.01 0.01 0.00 0.00 0.05 0.03 48 1 0.01 0.01 0.00 0.04 -0.01 0.01 -0.02 0.00 0.00 49 1 -0.01 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.01 50 1 0.01 0.00 -0.01 0.02 0.01 -0.02 -0.01 -0.01 0.01 51 1 0.01 0.01 -0.02 0.00 0.02 0.03 -0.01 -0.01 0.01 52 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 -0.01 53 1 0.00 -0.01 0.01 0.00 0.02 0.04 0.00 0.01 -0.02 94 95 96 A A A Frequencies -- 1324.2736 1331.1193 1337.3810 Red. masses -- 1.2040 1.3191 1.3449 Frc consts -- 1.2440 1.3770 1.4173 IR Inten -- 33.8302 4.1097 1.1064 Dip. str. -- 101.9141 12.3169 3.3004 Rot. str. -- 63.3386 -4.1069 2.3644 E-M angle -- 35.5312 153.6473 82.4816 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.06 -0.06 0.05 -0.05 -0.05 0.05 2 6 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 -0.04 3 6 0.00 0.00 0.00 0.05 0.01 0.01 0.04 0.00 0.01 4 6 0.00 0.00 0.00 -0.02 0.00 -0.03 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 -0.02 0.00 6 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.02 -0.01 7 6 0.00 0.00 0.00 -0.02 -0.02 0.00 -0.02 -0.02 0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.01 10 1 0.00 0.00 0.00 0.26 0.04 0.03 0.02 -0.01 0.01 11 6 0.00 0.00 0.00 -0.06 0.02 0.01 0.06 -0.03 0.01 12 6 0.00 0.00 0.00 0.05 0.05 -0.01 -0.04 -0.06 0.01 13 6 0.00 0.02 0.00 0.00 -0.02 0.02 0.01 0.03 -0.03 14 6 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 15 6 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.01 16 6 0.01 -0.03 0.01 -0.03 -0.01 0.00 0.03 0.01 0.01 17 6 0.00 0.01 0.00 0.00 0.01 0.02 0.00 -0.01 -0.04 18 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 19 1 0.04 -0.02 0.00 -0.26 -0.27 0.04 0.15 0.37 -0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.02 -0.07 0.05 0.00 0.00 0.00 0.00 0.01 0.00 22 6 -0.04 0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.01 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 26 1 0.01 0.01 -0.01 0.20 0.31 -0.26 0.19 0.27 -0.25 27 1 0.00 0.00 0.00 0.12 0.18 -0.13 0.10 0.17 -0.12 28 1 0.00 0.00 -0.01 0.03 0.05 0.05 0.05 0.11 0.08 29 1 0.01 0.00 -0.01 0.02 0.07 0.07 0.07 0.11 0.07 30 1 0.00 0.00 -0.02 -0.05 0.18 -0.22 -0.07 0.20 -0.20 31 1 0.02 0.01 0.01 0.30 -0.03 0.15 0.24 -0.03 0.11 32 1 0.00 0.00 0.00 0.03 0.00 0.02 0.00 0.00 0.01 33 1 -0.02 0.01 0.00 0.05 -0.09 0.00 -0.15 0.13 0.02 34 1 0.01 -0.01 0.00 0.35 -0.23 0.01 -0.35 0.26 -0.04 35 1 -0.04 -0.09 -0.08 0.02 0.06 0.01 0.00 -0.04 0.02 36 1 0.06 0.13 0.15 0.02 0.03 0.04 -0.02 -0.02 0.00 37 1 0.02 -0.04 -0.04 -0.01 0.01 0.02 0.03 0.00 -0.02 38 1 0.03 0.03 0.00 0.17 0.10 -0.03 -0.22 -0.10 0.05 39 1 -0.09 0.01 0.14 0.11 -0.02 -0.18 -0.14 0.04 0.25 40 1 0.08 -0.01 -0.11 0.02 0.00 0.00 -0.05 0.00 0.05 41 1 0.01 -0.01 0.02 0.01 0.00 0.02 0.01 -0.02 -0.01 42 1 0.01 0.00 0.01 0.00 -0.02 0.02 0.00 0.01 0.00 43 1 0.00 0.01 0.00 0.00 -0.03 0.00 0.02 0.02 0.00 44 1 0.10 -0.02 -0.09 0.00 0.00 0.00 -0.01 -0.01 0.01 45 1 0.23 0.58 0.03 0.00 0.00 0.00 -0.01 -0.04 0.00 46 1 0.43 -0.50 -0.02 0.01 -0.01 0.00 -0.02 0.03 0.00 47 1 0.11 0.02 0.11 0.00 0.00 0.00 0.00 0.00 -0.01 48 1 0.01 0.00 0.00 -0.02 -0.02 0.00 -0.01 -0.02 0.00 49 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.02 -0.02 0.00 50 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.00 0.01 51 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.02 0.00 52 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 53 1 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.03 97 98 99 A A A Frequencies -- 1344.3466 1370.9515 1377.4052 Red. masses -- 1.6882 1.2795 1.3728 Frc consts -- 1.7976 1.4169 1.5345 IR Inten -- 16.4235 1.1129 3.0879 Dip. str. -- 48.7374 3.2386 8.9436 Rot. str. -- 40.7501 -5.0958 13.2216 E-M angle -- 8.5380 128.7338 23.3071 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.05 0.01 0.01 0.01 -0.01 0.01 -0.01 0.01 2 6 -0.03 -0.04 -0.03 0.00 0.01 0.02 0.00 0.00 -0.01 3 6 0.03 -0.04 -0.13 0.00 0.01 -0.02 -0.01 0.06 -0.02 4 6 0.05 0.02 -0.04 0.01 0.00 -0.04 -0.01 0.00 0.00 5 6 -0.10 -0.01 0.10 -0.01 0.00 0.02 0.02 -0.01 0.00 6 6 -0.02 0.02 0.01 -0.02 0.00 -0.01 -0.06 -0.01 -0.02 7 6 -0.04 -0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 8 8 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.02 0.00 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.00 10 1 -0.12 -0.04 0.01 0.25 0.02 0.05 0.09 0.01 0.01 11 6 -0.02 0.00 -0.03 -0.04 0.04 0.04 -0.01 0.01 0.02 12 6 -0.01 0.02 0.00 0.05 -0.06 -0.03 0.03 -0.01 0.00 13 6 0.02 0.01 0.00 -0.03 0.01 -0.01 0.00 0.00 -0.01 14 6 0.00 0.00 0.01 0.00 0.01 -0.01 -0.02 -0.02 -0.02 15 6 0.00 0.00 0.00 -0.02 -0.03 -0.04 0.05 0.07 0.10 16 6 0.01 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 -0.04 17 6 -0.01 0.00 0.00 0.03 0.00 -0.04 -0.02 0.01 0.02 18 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 19 1 0.11 -0.18 -0.01 -0.31 0.54 0.00 -0.22 0.16 0.03 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.00 -0.03 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.03 0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.01 26 1 -0.04 -0.08 0.10 -0.04 -0.05 0.06 -0.01 0.02 0.05 27 1 -0.10 -0.15 0.17 -0.03 -0.05 0.04 0.05 0.06 -0.04 28 1 0.09 0.14 0.21 -0.03 -0.06 -0.02 0.01 -0.01 0.01 29 1 0.06 0.13 0.14 -0.01 -0.02 -0.01 -0.01 0.01 0.02 30 1 -0.06 0.16 0.54 0.04 -0.06 0.11 0.20 -0.32 0.19 31 1 0.41 -0.13 0.17 0.07 -0.05 0.01 0.23 -0.08 0.11 32 1 -0.20 0.05 -0.09 0.05 -0.03 0.05 0.19 -0.06 0.11 33 1 0.10 0.03 -0.02 0.35 -0.36 0.01 0.04 -0.07 0.01 34 1 -0.03 -0.01 0.00 0.06 -0.02 0.04 0.03 -0.01 0.00 35 1 -0.01 -0.01 -0.02 0.05 0.15 0.11 -0.16 -0.34 -0.34 36 1 0.01 0.01 0.00 0.11 0.16 0.17 -0.20 -0.28 -0.28 37 1 0.01 -0.01 -0.01 0.02 -0.01 -0.02 0.10 0.07 0.01 38 1 -0.03 -0.01 0.00 -0.01 0.06 0.03 -0.15 -0.17 -0.02 39 1 -0.02 0.00 0.02 -0.13 0.02 0.21 -0.02 -0.02 -0.04 40 1 0.03 -0.01 -0.05 -0.09 0.02 0.14 0.06 0.00 -0.12 41 1 0.02 -0.02 0.02 -0.02 0.03 -0.04 -0.01 0.01 -0.03 42 1 0.01 0.01 0.02 -0.01 -0.03 -0.02 -0.02 0.01 -0.04 43 1 0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 0.03 0.00 44 1 0.00 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.02 0.02 45 1 0.00 0.01 0.00 -0.01 -0.04 0.00 0.00 0.05 0.00 46 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 47 1 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 0.01 0.01 48 1 -0.14 0.02 -0.02 -0.03 0.01 0.00 0.01 0.00 0.00 49 1 0.03 0.04 0.07 0.00 0.02 0.01 0.00 -0.02 -0.02 50 1 -0.09 -0.05 0.08 -0.02 -0.01 0.01 0.03 0.01 -0.02 51 1 -0.04 -0.06 0.02 0.01 0.00 -0.02 0.02 0.00 -0.04 52 1 -0.11 0.01 -0.02 0.00 0.01 -0.03 0.03 0.01 -0.01 53 1 -0.02 0.05 -0.10 -0.01 0.00 -0.03 0.00 -0.03 -0.02 100 101 102 A A A Frequencies -- 1380.0161 1383.7361 1389.1191 Red. masses -- 1.3659 1.4460 1.3701 Frc consts -- 1.5326 1.6312 1.5577 IR Inten -- 4.6572 2.5371 0.6129 Dip. str. -- 13.4631 7.3146 1.7603 Rot. str. -- -11.5787 -14.0461 -0.7470 E-M angle -- 132.4682 168.0300 96.5130 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 2 6 0.00 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 3 6 0.02 -0.08 0.03 0.01 -0.03 0.01 0.00 0.01 0.00 4 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 5 6 -0.03 0.01 0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 6 6 0.08 0.01 0.03 0.03 0.00 0.01 -0.01 0.00 0.00 7 6 -0.02 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.00 8 8 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 0.01 -0.01 0.01 0.00 -0.01 0.01 -0.19 -0.02 -0.03 11 6 -0.03 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 12 6 0.04 0.00 -0.01 -0.01 -0.05 0.01 -0.01 0.00 0.00 13 6 0.00 0.01 0.03 0.03 0.01 -0.08 -0.02 0.01 0.00 14 6 -0.02 -0.01 -0.02 0.00 0.00 0.01 0.01 -0.01 0.01 15 6 0.03 0.04 0.07 0.00 0.01 0.00 0.04 0.00 -0.01 16 6 0.01 0.00 -0.01 -0.03 -0.03 -0.03 -0.13 -0.09 0.03 17 6 0.01 0.01 -0.04 -0.05 0.01 0.13 0.03 0.03 -0.03 18 6 0.00 0.00 -0.01 0.01 -0.02 0.04 0.01 -0.01 0.00 19 1 -0.26 0.01 0.02 0.06 0.46 -0.02 0.07 -0.02 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 25 6 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 26 1 0.01 -0.05 -0.05 0.01 0.01 -0.02 0.02 0.00 -0.02 27 1 -0.08 -0.10 0.06 -0.02 -0.03 0.03 0.00 0.03 -0.03 28 1 -0.02 -0.03 -0.02 0.00 -0.02 0.01 0.00 0.05 -0.01 29 1 0.01 -0.02 -0.04 -0.03 -0.01 0.01 0.04 0.02 -0.02 30 1 -0.27 0.43 -0.23 -0.10 0.17 -0.08 0.02 -0.03 0.02 31 1 -0.28 0.11 -0.13 -0.04 0.06 0.00 0.02 0.00 0.02 32 1 -0.26 0.09 -0.15 -0.12 0.05 -0.08 0.02 0.00 0.00 33 1 0.14 -0.13 0.00 0.10 -0.11 0.00 0.03 0.00 -0.01 34 1 0.05 -0.04 0.02 -0.08 0.06 0.02 0.00 -0.01 0.01 35 1 -0.10 -0.21 -0.22 -0.02 0.01 -0.05 0.10 0.18 0.13 36 1 -0.13 -0.18 -0.16 0.03 0.01 -0.04 -0.10 -0.16 -0.14 37 1 0.13 0.08 -0.01 -0.04 -0.01 0.03 0.62 0.39 -0.08 38 1 -0.20 -0.14 0.02 0.32 0.11 -0.08 0.25 0.21 -0.04 39 1 -0.14 -0.01 0.13 0.26 -0.01 -0.33 -0.22 -0.01 0.25 40 1 -0.04 0.01 0.03 0.28 -0.03 -0.41 0.13 0.00 -0.09 41 1 0.00 0.00 0.04 -0.05 0.05 -0.18 -0.02 0.01 0.00 42 1 0.02 -0.01 0.03 -0.06 0.08 -0.13 -0.01 0.01 -0.03 43 1 -0.02 0.00 0.00 0.04 0.13 0.00 -0.05 0.04 0.01 44 1 0.00 0.01 0.01 0.00 0.00 0.01 0.01 0.00 -0.01 45 1 0.00 0.03 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 46 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 48 1 -0.02 0.00 0.00 -0.02 0.00 0.00 0.03 -0.01 0.00 49 1 0.00 0.03 0.02 -0.01 0.02 0.01 0.01 -0.03 0.01 50 1 -0.05 -0.02 0.03 -0.03 -0.01 0.01 0.03 0.00 0.01 51 1 -0.02 0.01 0.05 -0.01 0.00 0.02 -0.02 -0.01 0.02 52 1 -0.04 -0.01 0.01 -0.02 -0.01 0.01 -0.01 -0.01 0.02 53 1 -0.01 0.04 0.02 0.00 0.02 0.01 0.01 0.00 0.02 103 104 105 A A A Frequencies -- 1400.0610 1421.5616 1427.1860 Red. masses -- 1.3599 1.2647 1.1928 Frc consts -- 1.5706 1.5058 1.4314 IR Inten -- 4.1817 1.4976 10.7890 Dip. str. -- 11.9154 4.2028 30.1584 Rot. str. -- 1.7402 -3.1695 1.4441 E-M angle -- 87.5453 109.6638 86.9092 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 2 6 0.01 0.02 0.05 0.00 0.00 -0.02 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 -0.04 -0.02 -0.12 0.01 0.00 0.05 0.00 0.00 0.00 5 6 0.01 0.01 0.03 0.00 0.00 -0.04 0.00 0.00 0.00 6 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 -0.05 0.00 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 10 1 0.71 0.07 0.10 -0.27 -0.04 -0.04 -0.02 0.00 0.00 11 6 0.05 -0.03 0.02 -0.02 0.01 -0.01 0.00 0.00 -0.01 12 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 14 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.02 0.01 17 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.09 0.05 19 1 0.08 -0.07 0.01 -0.01 0.00 0.00 -0.01 -0.15 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.03 -0.02 0.00 0.09 -0.06 0.03 0.00 0.00 0.00 25 6 -0.02 -0.01 0.03 -0.01 0.00 0.07 0.00 0.00 0.00 26 1 -0.06 -0.06 0.07 0.01 0.04 -0.01 0.01 0.00 -0.01 27 1 -0.03 -0.08 0.08 0.04 0.03 0.00 0.00 0.00 0.00 28 1 -0.03 -0.10 -0.02 0.02 -0.01 0.02 0.00 0.00 0.00 29 1 -0.04 -0.04 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 30 1 -0.02 0.03 0.02 0.01 -0.01 -0.04 0.00 0.01 -0.01 31 1 -0.02 0.00 -0.01 -0.01 0.00 -0.01 0.02 -0.01 0.00 32 1 -0.04 0.01 -0.02 0.02 -0.02 0.02 0.01 -0.01 0.02 33 1 -0.33 0.25 0.04 0.08 -0.07 -0.01 -0.01 0.03 0.00 34 1 0.01 0.07 -0.10 -0.01 -0.02 0.04 0.03 -0.03 0.00 35 1 0.04 -0.01 0.06 -0.01 0.01 -0.01 0.01 -0.01 0.02 36 1 -0.07 -0.06 -0.03 0.02 0.01 0.00 0.00 0.02 0.03 37 1 0.13 0.09 -0.02 0.00 0.00 0.00 -0.05 -0.06 -0.08 38 1 0.06 0.04 -0.01 -0.01 0.00 0.00 -0.01 -0.11 0.02 39 1 -0.03 0.00 0.04 0.00 0.00 0.00 -0.06 -0.02 0.05 40 1 0.05 -0.01 -0.04 -0.01 0.00 0.00 -0.10 0.03 0.08 41 1 -0.01 0.00 0.00 0.01 -0.01 0.01 -0.35 0.28 -0.30 42 1 0.00 0.02 -0.01 0.00 -0.01 0.01 -0.07 0.36 -0.38 43 1 -0.01 0.02 0.00 0.00 -0.01 0.00 -0.19 0.55 -0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 -0.13 0.07 0.01 -0.35 0.22 0.06 0.00 0.00 0.00 49 1 -0.07 0.13 -0.04 -0.25 0.38 -0.15 0.00 0.00 0.00 50 1 -0.15 0.01 -0.04 -0.43 0.05 -0.22 0.00 0.00 0.00 51 1 0.09 0.02 -0.12 0.11 -0.07 -0.23 0.01 0.00 -0.01 52 1 0.08 0.06 -0.13 0.08 0.13 -0.25 0.00 0.01 -0.01 53 1 -0.04 -0.04 -0.15 -0.04 -0.11 -0.27 0.00 0.00 -0.02 106 107 108 A A A Frequencies -- 1439.8376 1476.0503 1488.6145 Red. masses -- 1.1972 1.0812 1.0787 Frc consts -- 1.4623 1.3879 1.4084 IR Inten -- 9.4330 7.0590 3.0989 Dip. str. -- 26.1362 19.0788 8.3049 Rot. str. -- -1.9341 -2.5636 -0.0773 E-M angle -- 94.4633 94.5697 90.5158 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.02 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.02 3 6 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 7 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.08 -0.02 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.05 0.04 0.03 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.06 0.04 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 25 6 -0.02 0.01 0.10 0.00 0.00 0.00 -0.01 -0.01 0.00 26 1 0.01 -0.03 -0.02 0.00 -0.01 0.00 0.09 -0.20 -0.16 27 1 -0.04 -0.02 0.00 0.00 0.00 -0.01 -0.20 -0.03 -0.18 28 1 0.00 0.04 0.00 0.00 0.00 0.00 0.06 -0.15 0.11 29 1 0.02 0.01 -0.02 -0.01 0.00 0.00 -0.16 -0.04 0.11 30 1 -0.04 0.06 0.01 0.00 0.00 0.00 0.01 -0.02 0.02 31 1 -0.02 -0.02 -0.02 0.00 0.01 0.00 0.00 0.44 0.28 32 1 -0.05 0.00 0.00 0.00 0.01 -0.01 0.26 0.34 -0.31 33 1 0.04 -0.02 -0.01 0.02 -0.01 0.00 0.00 0.01 0.00 34 1 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 35 1 0.00 0.01 -0.01 0.03 -0.15 0.06 0.01 -0.02 0.03 36 1 0.01 0.00 0.00 -0.13 -0.02 0.09 -0.02 0.00 0.03 37 1 -0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.01 0.01 0.06 38 1 0.00 0.00 0.00 0.02 -0.03 0.00 -0.03 0.05 0.00 39 1 0.01 0.00 -0.01 -0.01 -0.02 -0.01 -0.10 -0.12 -0.04 40 1 0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.14 0.09 -0.05 41 1 0.01 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 -0.04 42 1 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 -0.01 0.02 43 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.04 0.02 -0.01 44 1 0.00 0.00 0.00 0.24 -0.14 -0.55 -0.01 0.00 0.01 45 1 0.00 0.00 0.00 0.53 -0.33 0.14 -0.01 0.01 0.00 46 1 0.00 0.00 0.00 -0.19 -0.19 0.04 0.01 0.01 0.00 47 1 0.00 0.00 0.00 -0.08 -0.10 -0.25 0.00 0.01 0.02 48 1 0.22 -0.15 -0.03 0.00 0.00 0.00 -0.11 -0.20 -0.02 49 1 0.16 -0.28 0.06 0.00 0.00 0.00 -0.06 0.04 -0.14 50 1 0.31 -0.02 0.12 0.00 0.00 0.00 0.02 -0.06 0.16 51 1 0.16 -0.09 -0.34 0.00 0.00 0.00 0.08 0.11 0.00 52 1 0.20 0.21 -0.41 0.00 0.00 0.00 0.07 -0.02 0.05 53 1 -0.05 -0.21 -0.46 0.00 0.00 0.00 -0.05 0.04 -0.07 109 110 111 A A A Frequencies -- 1490.2794 1493.1010 1498.8520 Red. masses -- 1.0789 1.0964 1.0682 Frc consts -- 1.4118 1.4402 1.4139 IR Inten -- 6.8613 2.1515 12.6257 Dip. str. -- 18.3673 5.7485 33.6050 Rot. str. -- -11.4562 -7.7622 -25.1444 E-M angle -- 108.5325 132.8437 145.6737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.02 0.02 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 6 6 -0.02 -0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 7 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.01 11 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.02 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 -0.01 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 -0.01 0.01 16 6 -0.01 0.02 0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 17 6 -0.04 -0.01 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 18 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 19 1 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.03 -0.02 -0.01 -0.01 0.01 0.00 22 6 0.00 0.01 0.00 0.04 0.06 0.03 0.00 -0.01 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.03 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 26 1 -0.05 0.11 0.10 0.00 -0.01 -0.01 -0.02 0.04 0.04 27 1 0.09 -0.01 0.12 -0.01 0.00 -0.01 0.04 0.00 0.05 28 1 -0.06 0.16 -0.12 0.01 -0.02 0.01 -0.07 0.21 -0.13 29 1 0.18 0.04 -0.13 -0.02 0.00 0.02 0.20 0.05 -0.14 30 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 31 1 0.00 0.32 0.19 0.00 -0.01 -0.01 0.00 0.12 0.08 32 1 0.18 0.24 -0.22 -0.01 -0.01 0.01 0.08 0.09 -0.09 33 1 0.07 0.05 0.01 -0.02 0.02 0.00 -0.13 -0.11 -0.02 34 1 0.02 0.02 -0.08 0.00 0.00 -0.01 -0.04 -0.05 0.16 35 1 -0.03 0.07 -0.05 -0.05 0.14 -0.11 -0.04 0.09 -0.09 36 1 0.06 0.00 -0.06 0.15 0.02 -0.11 0.11 0.02 -0.07 37 1 0.01 -0.05 -0.18 0.01 0.03 0.08 -0.02 0.08 0.29 38 1 0.09 -0.17 0.01 -0.05 0.07 0.00 -0.17 0.24 -0.01 39 1 0.25 0.29 0.11 -0.01 -0.01 0.01 -0.03 -0.03 -0.02 40 1 0.26 -0.20 0.21 -0.01 0.00 0.00 -0.05 0.02 0.00 41 1 0.01 -0.01 0.18 -0.02 0.02 -0.04 -0.04 0.04 -0.23 42 1 -0.06 0.04 -0.15 0.02 0.01 0.04 0.06 -0.03 0.15 43 1 -0.24 -0.10 0.06 0.06 0.03 -0.02 0.26 0.15 -0.07 44 1 0.00 0.00 0.00 -0.07 0.04 0.19 0.03 -0.01 -0.07 45 1 0.00 0.00 0.00 -0.18 0.13 -0.05 0.07 -0.03 0.02 46 1 -0.03 -0.04 0.01 -0.41 -0.49 0.10 0.03 0.04 -0.01 47 1 -0.01 -0.02 -0.05 -0.14 -0.20 -0.57 0.01 0.02 0.05 48 1 0.08 0.08 0.01 -0.01 -0.02 0.00 0.26 0.09 -0.01 49 1 0.03 0.01 0.10 0.00 0.00 -0.02 0.02 0.15 0.33 50 1 -0.04 0.02 -0.05 0.01 0.00 0.01 -0.21 -0.04 0.03 51 1 0.01 0.01 -0.01 0.00 0.01 0.00 -0.09 -0.02 0.11 52 1 0.02 0.00 0.00 0.00 0.00 0.00 0.15 0.02 -0.03 53 1 -0.01 0.00 -0.03 0.00 0.01 0.00 0.08 -0.18 -0.01 112 113 114 A A A Frequencies -- 1500.1842 1502.5784 1506.9988 Red. masses -- 1.0602 1.0776 1.0948 Frc consts -- 1.4058 1.4335 1.4649 IR Inten -- 15.2021 2.8650 8.0191 Dip. str. -- 40.4266 7.6067 21.2286 Rot. str. -- 16.7573 8.2255 13.1542 E-M angle -- 23.7341 43.9470 61.2376 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.01 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.01 0.01 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 -0.01 0.00 -0.02 5 6 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 0.01 6 6 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 10 1 -0.01 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.05 0.03 -0.04 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 13 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 14 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 15 6 0.01 0.01 -0.02 -0.02 -0.03 0.05 -0.01 -0.01 0.02 16 6 -0.01 0.02 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 17 6 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 0.02 18 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 0.00 19 1 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.01 0.00 -0.02 0.01 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 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.01 -0.03 0.01 0.02 -0.01 0.00 0.00 0.01 25 6 -0.02 0.01 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 26 1 0.05 -0.10 -0.08 0.02 -0.05 -0.04 0.01 -0.04 -0.03 27 1 -0.10 0.00 -0.10 -0.05 0.00 -0.06 -0.03 0.00 -0.03 28 1 -0.01 0.04 -0.02 0.03 -0.09 0.06 -0.01 0.09 -0.02 29 1 0.03 0.00 -0.02 -0.09 -0.02 0.06 0.07 0.02 -0.04 30 1 0.01 -0.02 0.00 0.01 -0.01 -0.01 0.00 0.00 0.01 31 1 0.01 -0.10 -0.06 0.00 -0.12 -0.07 0.00 0.02 0.02 32 1 -0.04 -0.08 0.07 -0.06 -0.09 0.09 0.01 0.02 -0.02 33 1 0.00 -0.04 -0.01 0.00 0.09 0.02 -0.38 -0.38 -0.08 34 1 -0.01 -0.01 0.03 0.02 0.02 -0.08 -0.14 -0.13 0.50 35 1 0.06 -0.14 0.13 -0.15 0.37 -0.33 -0.06 0.15 -0.11 36 1 -0.16 -0.02 0.11 0.42 0.06 -0.30 0.16 0.02 -0.12 37 1 0.00 -0.07 -0.22 0.02 0.02 0.03 0.01 -0.05 -0.18 38 1 0.13 -0.18 0.01 -0.04 0.01 0.01 0.10 -0.15 0.01 39 1 -0.02 -0.04 -0.04 0.07 0.11 0.06 -0.13 -0.15 -0.06 40 1 -0.03 0.03 -0.05 0.11 -0.07 0.06 -0.14 0.11 -0.11 41 1 0.03 -0.03 0.14 0.00 0.00 0.03 0.06 -0.05 0.15 42 1 -0.04 0.01 -0.09 -0.02 0.02 -0.05 -0.07 0.00 -0.13 43 1 -0.16 -0.10 0.05 -0.06 -0.01 0.01 -0.21 -0.09 0.06 44 1 -0.04 0.02 0.08 0.07 -0.04 -0.16 0.01 -0.01 -0.03 45 1 -0.09 0.04 -0.02 0.17 -0.08 0.04 0.03 -0.01 0.01 46 1 -0.05 -0.05 0.01 0.07 0.07 -0.02 0.00 0.00 0.00 47 1 -0.01 -0.02 -0.06 0.02 0.03 0.09 0.00 0.00 -0.01 48 1 0.18 -0.22 -0.05 -0.08 -0.27 -0.03 -0.03 0.06 0.01 49 1 -0.08 0.28 0.22 -0.08 0.10 -0.11 0.02 -0.05 -0.02 50 1 -0.26 -0.16 0.32 -0.03 -0.10 0.24 0.04 0.04 -0.08 51 1 -0.10 0.06 0.21 0.01 0.10 0.08 0.04 -0.01 -0.07 52 1 0.29 0.01 0.00 0.13 -0.02 0.04 -0.10 -0.01 0.01 53 1 0.11 -0.26 -0.04 0.01 -0.05 -0.04 -0.04 0.09 0.01 115 116 117 A A A Frequencies -- 1511.4009 1517.5481 1517.8980 Red. masses -- 1.0606 1.0488 1.0685 Frc consts -- 1.4274 1.4231 1.4505 IR Inten -- 0.9715 17.2924 5.3629 Dip. str. -- 2.5644 45.4589 14.0951 Rot. str. -- -6.6891 -27.2201 -5.1490 E-M angle -- 146.9558 111.7925 120.1155 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.02 2 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.00 0.00 0.03 -0.02 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.02 0.02 0.00 0.00 0.00 0.00 0.02 0.00 0.00 11 6 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.01 0.00 0.00 -0.01 -0.01 -0.03 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 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 18 6 0.01 0.01 0.00 0.00 -0.03 -0.04 0.00 0.00 0.00 19 1 0.00 0.01 0.00 0.01 0.05 0.00 0.00 0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 -0.03 25 6 0.00 0.02 0.00 0.00 0.00 0.00 0.03 -0.02 0.03 26 1 0.06 -0.12 -0.11 0.01 -0.03 -0.02 0.07 -0.13 -0.12 27 1 -0.12 -0.01 -0.12 -0.02 0.00 -0.02 -0.13 -0.01 -0.13 28 1 0.06 -0.19 0.12 0.01 -0.02 0.02 -0.03 0.07 -0.06 29 1 -0.19 -0.04 0.14 -0.02 -0.01 0.02 0.07 0.01 -0.05 30 1 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.03 -0.01 31 1 0.00 0.04 0.03 0.01 0.01 0.01 0.01 -0.04 -0.02 32 1 0.03 0.03 -0.02 0.01 0.00 0.00 -0.01 -0.03 0.04 33 1 0.10 0.17 0.03 -0.02 -0.03 0.00 0.07 0.09 0.02 34 1 0.04 0.06 -0.19 0.00 -0.01 0.03 0.03 0.03 -0.11 35 1 -0.05 0.14 -0.11 0.00 0.01 0.00 -0.01 0.02 -0.02 36 1 0.15 0.03 -0.10 0.01 -0.01 -0.02 0.03 0.01 -0.02 37 1 0.01 -0.03 -0.09 0.02 0.01 -0.02 0.00 -0.01 -0.02 38 1 0.05 -0.08 0.01 0.02 -0.02 0.00 0.01 -0.02 0.00 39 1 -0.11 -0.12 -0.04 0.01 0.00 -0.02 0.00 -0.02 -0.02 40 1 -0.11 0.09 -0.09 0.00 0.00 0.01 -0.01 0.01 -0.02 41 1 0.05 -0.04 0.06 -0.43 0.30 0.36 -0.01 0.00 0.00 42 1 -0.05 -0.03 -0.08 0.33 0.53 0.27 0.01 0.00 0.02 43 1 -0.11 -0.03 0.03 0.18 -0.30 -0.02 0.02 0.00 0.00 44 1 0.01 -0.01 -0.03 0.01 0.00 -0.02 0.00 0.00 -0.01 45 1 0.03 -0.02 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 46 1 0.01 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 0.00 48 1 0.22 0.39 0.04 0.01 0.03 0.00 0.26 -0.06 -0.03 49 1 0.11 -0.06 0.29 0.01 -0.01 0.02 -0.03 0.20 0.28 50 1 -0.05 0.11 -0.29 0.00 0.01 -0.03 -0.22 -0.09 0.16 51 1 -0.19 -0.20 0.06 -0.02 -0.02 0.01 0.19 -0.10 -0.37 52 1 0.00 0.06 -0.11 0.00 0.01 -0.01 -0.46 -0.01 0.00 53 1 0.13 -0.19 0.09 0.01 -0.02 0.01 -0.18 0.40 0.06 118 119 120 A A A Frequencies -- 1521.4463 1531.7378 1534.8240 Red. masses -- 1.0712 1.0779 1.0884 Frc consts -- 1.4609 1.4901 1.5107 IR Inten -- 8.8388 5.7478 18.5997 Dip. str. -- 23.1762 14.9701 48.3453 Rot. str. -- 4.8735 -17.3171 -22.9764 E-M angle -- 78.3074 122.8549 114.3465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.02 0.03 0.01 0.02 0.04 2 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.02 -0.03 0.05 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 10 1 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.01 0.00 11 6 0.00 0.00 0.00 0.02 0.02 -0.02 -0.01 -0.01 0.01 12 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.02 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 16 6 0.02 -0.04 -0.03 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 0.00 -0.01 0.00 -0.04 -0.01 -0.03 0.01 0.00 0.01 18 6 0.04 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 19 1 0.01 0.01 0.00 0.00 -0.03 0.00 -0.01 0.01 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.02 25 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 26 1 0.00 -0.01 -0.01 0.12 -0.27 -0.22 0.13 -0.28 -0.23 27 1 -0.01 0.00 -0.01 -0.27 -0.03 -0.25 -0.27 -0.03 -0.27 28 1 0.01 -0.03 0.02 0.05 -0.09 0.09 -0.14 0.35 -0.27 29 1 -0.03 -0.01 0.02 -0.10 -0.03 0.07 0.38 0.08 -0.27 30 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.01 0.02 31 1 0.00 -0.02 -0.01 0.01 -0.04 -0.02 0.01 -0.05 -0.02 32 1 -0.01 -0.02 0.02 -0.01 -0.04 0.04 -0.02 -0.04 0.04 33 1 -0.01 -0.02 0.00 -0.16 -0.20 -0.04 0.11 0.13 0.03 34 1 -0.01 0.00 0.02 -0.05 -0.07 0.23 0.05 0.04 -0.16 35 1 0.03 -0.07 0.04 0.03 -0.08 0.05 -0.01 0.02 -0.02 36 1 -0.06 0.00 0.06 -0.09 -0.02 0.04 0.03 0.01 -0.01 37 1 -0.06 0.11 0.50 0.00 0.02 0.04 -0.03 -0.01 0.03 38 1 -0.26 0.41 -0.02 -0.03 0.03 -0.01 -0.01 0.02 0.00 39 1 0.01 0.01 0.00 0.27 0.33 0.14 -0.02 -0.07 -0.07 40 1 0.01 -0.01 -0.02 0.30 -0.22 0.22 -0.06 0.04 -0.05 41 1 0.00 -0.01 0.32 0.00 0.00 -0.11 0.00 0.00 0.03 42 1 -0.11 0.14 -0.33 0.01 -0.04 0.04 -0.01 0.01 -0.02 43 1 -0.44 -0.15 0.11 0.09 0.08 -0.03 -0.03 -0.02 0.01 44 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 45 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.03 0.00 0.00 -0.02 0.05 0.01 -0.22 0.07 0.03 49 1 0.00 0.01 0.03 0.00 -0.02 -0.02 -0.01 -0.10 -0.21 50 1 -0.02 -0.01 0.01 0.02 0.02 -0.05 0.11 0.07 -0.14 51 1 -0.01 -0.02 -0.01 -0.13 -0.19 -0.01 -0.02 0.04 0.07 52 1 -0.02 0.00 -0.01 -0.09 0.05 -0.10 0.08 -0.01 0.02 53 1 0.00 0.00 0.01 0.08 -0.09 0.11 0.02 -0.05 -0.01 121 122 123 A A A Frequencies -- 1543.3040 1724.6381 1742.2744 Red. masses -- 1.0521 10.1649 7.7066 Frc consts -- 1.4764 17.8136 13.7830 IR Inten -- 3.2898 164.4276 11.4877 Dip. str. -- 8.5041 380.3506 26.3040 Rot. str. -- 11.8234 -20.8182 -29.5789 E-M angle -- 58.3163 92.4285 132.9958 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 2 6 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.04 0.01 0.05 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 0.16 0.04 0.10 -0.43 -0.10 -0.28 5 6 -0.02 -0.03 0.00 -0.01 -0.01 0.00 0.05 0.01 0.01 6 6 0.00 0.01 0.00 0.00 -0.02 -0.04 0.00 -0.01 -0.01 7 6 0.00 0.00 0.00 0.03 0.11 0.67 0.01 0.02 0.19 8 8 0.00 0.00 0.00 -0.02 -0.07 -0.45 -0.01 -0.02 -0.13 9 6 0.01 0.00 0.00 -0.17 -0.03 -0.08 0.45 0.08 0.22 10 1 -0.04 -0.01 0.00 0.17 0.00 -0.06 -0.44 -0.07 0.18 11 6 0.00 0.00 -0.01 0.03 0.00 0.00 -0.07 -0.01 -0.02 12 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 0.02 0.00 -0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.00 0.00 19 1 0.00 -0.01 0.00 -0.04 -0.03 0.03 0.00 -0.02 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 25 6 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.01 -0.01 0.00 26 1 0.04 -0.09 -0.08 -0.01 -0.01 0.01 0.01 -0.01 0.00 27 1 -0.09 0.00 -0.09 0.00 0.00 0.00 -0.02 0.00 -0.01 28 1 0.03 -0.06 0.06 0.03 0.03 0.06 -0.08 -0.07 -0.18 29 1 -0.07 -0.02 0.05 0.00 -0.02 -0.05 0.02 0.06 0.12 30 1 0.00 0.02 0.02 0.01 -0.05 0.03 0.02 -0.03 0.01 31 1 0.01 -0.08 -0.05 0.19 0.10 0.16 0.06 0.04 0.06 32 1 -0.03 -0.06 0.05 -0.19 0.01 -0.10 -0.03 0.00 -0.02 33 1 -0.01 -0.04 -0.01 -0.09 0.01 0.00 0.22 -0.02 -0.01 34 1 -0.02 -0.01 0.04 0.08 -0.03 -0.01 -0.18 0.05 0.05 35 1 0.01 -0.02 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 36 1 -0.02 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.01 37 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 38 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.06 0.07 0.03 0.00 0.01 0.03 0.00 0.00 0.01 40 1 0.07 -0.05 0.04 0.00 0.00 0.02 0.00 0.00 0.01 41 1 0.00 0.00 -0.02 -0.01 -0.01 0.02 0.00 -0.01 0.01 42 1 0.00 -0.01 0.01 -0.05 0.06 -0.12 -0.02 0.02 -0.04 43 1 0.01 0.01 0.00 -0.11 0.04 0.04 -0.03 0.01 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.14 0.26 0.02 0.00 0.00 0.00 -0.01 0.00 0.00 49 1 0.09 -0.05 0.20 0.00 0.00 0.00 0.01 0.01 0.00 50 1 -0.05 0.08 -0.20 0.02 0.00 0.01 -0.02 0.00 0.00 51 1 0.31 0.52 0.08 0.04 -0.02 -0.10 0.01 0.00 -0.03 52 1 0.28 -0.14 0.28 -0.05 0.01 -0.03 -0.01 0.00 -0.02 53 1 -0.20 0.19 -0.30 -0.03 0.04 -0.05 0.00 0.01 0.06 124 125 126 A A A Frequencies -- 3039.3144 3044.8970 3047.0961 Red. masses -- 1.0418 1.0661 1.0491 Frc consts -- 5.6702 5.8238 5.7392 IR Inten -- 31.6449 5.8386 107.6955 Dip. str. -- 41.5370 7.6497 140.9999 Rot. str. -- 10.5439 5.5249 -40.7408 E-M angle -- 82.4669 63.3070 105.3865 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 6 -0.01 0.00 0.00 -0.05 -0.03 0.00 -0.03 -0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 -0.01 -0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.02 0.01 0.00 0.03 -0.01 0.00 -0.04 0.02 0.00 25 6 0.03 -0.01 -0.04 0.00 0.00 -0.01 -0.01 0.01 0.01 26 1 -0.01 0.00 -0.01 -0.09 0.01 -0.06 -0.06 0.01 -0.04 27 1 0.00 0.00 0.00 0.02 -0.02 -0.01 0.02 -0.02 -0.01 28 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 0.00 -0.01 29 1 -0.01 0.01 0.00 0.05 -0.06 0.04 -0.06 0.08 -0.05 30 1 0.08 0.04 0.00 0.60 0.34 -0.02 0.30 0.17 -0.01 31 1 0.00 0.00 0.00 -0.12 -0.11 0.21 -0.11 -0.10 0.19 32 1 0.00 0.00 0.00 0.07 -0.23 -0.23 0.06 -0.22 -0.22 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 37 1 0.00 0.00 0.00 0.02 -0.03 0.01 0.03 -0.05 0.02 38 1 0.00 0.00 0.00 -0.01 0.00 -0.05 -0.01 0.00 -0.09 39 1 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 0.01 40 1 0.00 0.00 0.00 0.04 0.08 0.02 0.05 0.11 0.02 41 1 0.00 0.00 0.00 0.03 0.03 0.00 0.04 0.05 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 -0.03 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 -0.01 0.13 0.00 0.02 -0.20 0.00 -0.03 0.30 49 1 0.20 0.12 -0.07 -0.30 -0.19 0.10 0.41 0.25 -0.14 50 1 0.00 -0.20 -0.09 0.00 0.29 0.13 0.01 -0.43 -0.19 51 1 0.21 -0.14 0.11 0.03 -0.02 0.02 -0.08 0.05 -0.04 52 1 0.00 0.60 0.24 0.00 0.09 0.04 0.00 -0.21 -0.09 53 1 -0.53 -0.28 0.14 -0.08 -0.04 0.02 0.18 0.09 -0.05 127 128 129 A A A Frequencies -- 3049.3858 3051.4320 3054.7723 Red. masses -- 1.0483 1.0650 1.0694 Frc consts -- 5.7433 5.8427 5.8793 IR Inten -- 22.7173 21.1714 31.8017 Dip. str. -- 29.7202 27.6792 41.5316 Rot. str. -- -0.3860 -9.9543 50.1536 E-M angle -- 90.3559 106.1041 51.3795 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.04 0.03 3 6 0.01 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 -0.03 0.03 0.00 -0.03 0.02 16 6 0.00 0.01 0.01 0.01 -0.02 -0.04 -0.01 0.01 0.00 17 6 0.00 0.00 0.00 0.01 0.02 0.01 -0.01 -0.02 -0.01 18 6 -0.02 -0.05 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.02 0.00 0.01 -0.03 0.00 -0.02 0.15 -0.02 0.09 27 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.03 0.04 0.02 28 1 0.00 0.00 0.00 0.01 0.00 0.00 0.13 -0.01 -0.05 29 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.34 0.47 -0.28 30 1 -0.09 -0.05 0.00 0.16 0.09 0.00 -0.17 -0.09 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.04 0.08 32 1 0.00 0.00 0.00 -0.01 0.03 0.03 0.04 -0.15 -0.14 33 1 0.00 0.00 -0.01 0.00 -0.01 0.06 0.00 -0.01 0.09 34 1 0.00 0.00 0.00 -0.02 -0.03 -0.02 -0.03 -0.05 -0.03 35 1 -0.02 0.00 0.01 0.28 -0.02 -0.11 0.20 -0.01 -0.08 36 1 0.01 -0.02 0.01 -0.22 0.34 -0.18 -0.22 0.36 -0.19 37 1 0.05 -0.07 0.02 -0.18 0.26 -0.11 0.09 -0.13 0.05 38 1 -0.01 0.00 -0.09 0.07 0.03 0.64 -0.02 -0.01 -0.11 39 1 -0.01 0.02 -0.01 -0.03 0.05 -0.02 0.03 -0.05 0.02 40 1 -0.03 -0.07 -0.01 -0.14 -0.30 -0.07 0.13 0.27 0.06 41 1 0.54 0.65 0.06 0.07 0.08 0.01 -0.01 -0.01 0.00 42 1 -0.25 0.06 0.14 -0.01 0.00 0.01 0.00 0.00 0.00 43 1 -0.08 -0.07 -0.37 -0.01 -0.01 -0.03 0.00 0.00 0.00 44 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 45 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.03 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 -0.04 49 1 -0.02 -0.01 0.01 0.04 0.02 -0.01 -0.08 -0.05 0.03 50 1 0.00 0.02 0.01 0.00 -0.04 -0.02 0.00 0.09 0.04 51 1 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 -0.01 0.01 52 1 0.00 0.01 0.01 0.00 -0.03 -0.01 0.00 0.05 0.02 53 1 -0.01 -0.01 0.00 0.03 0.01 -0.01 -0.04 -0.02 0.01 130 131 132 A A A Frequencies -- 3055.2741 3057.7983 3066.6558 Red. masses -- 1.0708 1.0665 1.0696 Frc consts -- 5.8891 5.8750 5.9266 IR Inten -- 13.6230 48.1210 99.1747 Dip. str. -- 17.7881 62.7817 129.0159 Rot. str. -- -7.6345 -55.8117 83.1458 E-M angle -- 95.4445 148.8764 59.1777 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.01 2 6 0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.01 0.00 -0.03 -0.02 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 -0.05 -0.01 0.00 -0.02 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.03 -0.02 0.00 -0.02 0.02 -0.01 0.01 0.00 16 6 0.01 -0.01 0.00 -0.01 0.02 0.02 0.01 -0.02 -0.02 17 6 0.01 0.02 0.01 0.00 0.00 0.00 -0.04 -0.05 -0.02 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 19 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.04 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.06 -0.01 0.04 -0.12 0.02 -0.07 -0.07 0.01 -0.05 27 1 0.00 0.00 0.00 0.06 -0.07 -0.04 0.05 -0.06 -0.03 28 1 0.13 -0.02 -0.05 0.02 0.00 -0.01 0.00 0.00 0.00 29 1 -0.37 0.51 -0.30 -0.02 0.02 -0.01 0.00 0.00 0.00 30 1 0.21 0.11 -0.01 0.36 0.20 -0.01 0.06 0.03 0.00 31 1 0.04 0.04 -0.07 0.16 0.15 -0.28 0.08 0.07 -0.14 32 1 -0.04 0.14 0.13 -0.12 0.42 0.41 -0.04 0.14 0.14 33 1 0.00 0.00 -0.04 0.00 0.00 0.04 0.00 0.01 -0.09 34 1 0.01 0.01 0.01 -0.02 -0.02 -0.01 0.07 0.11 0.06 35 1 -0.21 0.01 0.08 0.11 -0.01 -0.04 0.01 0.00 -0.01 36 1 0.22 -0.36 0.19 -0.15 0.25 -0.13 0.06 -0.10 0.06 37 1 -0.09 0.13 -0.05 0.15 -0.22 0.09 -0.14 0.21 -0.08 38 1 0.02 0.01 0.10 -0.04 -0.02 -0.31 0.04 0.02 0.34 39 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.09 -0.13 0.07 40 1 -0.11 -0.23 -0.05 0.00 0.00 0.00 0.34 0.69 0.15 41 1 0.01 0.01 0.00 0.00 0.00 0.00 0.07 0.09 0.01 42 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.05 44 1 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 45 1 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 48 1 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.01 49 1 -0.04 -0.02 0.01 0.03 0.02 -0.01 0.00 0.00 0.00 50 1 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 52 1 0.00 -0.01 0.00 0.00 -0.05 -0.02 0.00 -0.01 0.00 53 1 0.01 0.00 0.00 0.04 0.02 -0.01 0.01 0.00 0.00 133 134 135 A A A Frequencies -- 3071.6510 3072.4747 3076.1775 Red. masses -- 1.0581 1.0630 1.0591 Frc consts -- 5.8820 5.9121 5.9051 IR Inten -- 20.0938 24.9832 45.9535 Dip. str. -- 26.0974 32.4390 59.5957 Rot. str. -- 59.1601 -65.0434 11.4792 E-M angle -- 41.0948 132.7165 70.2086 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 11 6 0.02 0.03 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 -0.01 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 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.03 0.02 0.02 -0.02 0.01 0.01 -0.03 0.02 0.03 22 6 0.03 0.03 0.01 0.01 0.01 0.00 -0.03 -0.03 -0.02 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.03 0.00 -0.02 0.05 -0.01 0.03 0.01 0.00 0.01 27 1 0.01 -0.01 -0.01 -0.02 0.03 0.02 0.00 0.01 0.00 28 1 0.01 0.00 -0.01 -0.03 0.00 0.02 0.00 0.00 0.00 29 1 0.01 -0.02 0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 32 1 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 -0.01 0.19 0.00 0.03 -0.36 0.00 0.00 0.05 34 1 -0.20 -0.31 -0.16 0.38 0.60 0.31 -0.04 -0.06 -0.03 35 1 -0.04 0.00 0.02 0.05 0.00 -0.02 -0.02 0.00 0.01 36 1 0.01 -0.01 0.00 -0.06 0.10 -0.05 -0.02 0.03 -0.01 37 1 -0.01 0.02 -0.01 0.04 -0.05 0.02 0.01 -0.02 0.01 38 1 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.01 39 1 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 40 1 0.03 0.05 0.01 -0.04 -0.08 -0.02 0.00 0.00 0.00 41 1 0.01 0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 44 1 0.35 -0.18 0.23 0.20 -0.10 0.14 0.27 -0.14 0.18 45 1 0.07 -0.04 -0.48 0.04 -0.02 -0.29 0.07 -0.04 -0.50 46 1 -0.01 -0.03 -0.35 0.00 -0.01 -0.13 0.02 0.05 0.54 47 1 -0.30 -0.29 0.22 -0.12 -0.12 0.09 0.35 0.34 -0.25 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 0.00 0.00 0.00 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 0.00 136 137 138 A A A Frequencies -- 3079.7355 3092.2102 3092.7518 Red. masses -- 1.0641 1.0863 1.0984 Frc consts -- 5.9467 6.1200 6.1899 IR Inten -- 93.7037 11.1131 28.4848 Dip. str. -- 121.3810 14.3375 36.7431 Rot. str. -- 16.0164 -2.4662 -48.9574 E-M angle -- 83.9729 97.5690 118.8370 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.01 -0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 12 6 0.00 0.00 0.00 -0.01 0.00 -0.08 0.00 0.00 0.02 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 -0.01 -0.01 16 6 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.04 -0.06 17 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 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 0.01 0.12 0.03 0.93 -0.03 -0.01 -0.26 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.63 -0.10 0.40 0.00 0.00 0.00 0.00 0.00 0.00 27 1 -0.33 0.40 0.23 0.01 -0.01 0.00 0.00 0.00 0.00 28 1 -0.02 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 29 1 0.08 -0.11 0.07 -0.01 0.01 -0.01 0.00 0.00 0.00 30 1 0.20 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.03 0.03 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.02 0.07 0.06 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.02 0.01 0.01 -0.16 0.00 -0.01 0.06 34 1 -0.03 -0.04 -0.02 -0.03 -0.05 -0.02 0.01 0.02 0.01 35 1 0.01 0.00 0.00 -0.12 0.00 0.05 -0.46 0.02 0.20 36 1 0.01 -0.01 0.01 -0.03 0.05 -0.03 -0.03 0.07 -0.04 37 1 -0.01 0.01 0.00 0.10 -0.15 0.05 0.34 -0.49 0.18 38 1 0.00 0.00 0.02 0.01 0.01 0.12 0.05 0.04 0.50 39 1 0.00 0.00 0.00 -0.01 0.02 -0.01 -0.04 0.05 -0.03 40 1 0.03 0.07 0.02 -0.01 -0.02 0.00 0.02 0.04 0.01 41 1 0.01 0.01 0.00 -0.02 -0.03 0.00 -0.02 -0.02 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.04 0.01 0.02 43 1 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 44 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.02 45 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.02 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 47 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.04 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 51 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3096.8342 3103.9196 3107.7796 Red. masses -- 1.1017 1.1012 1.1030 Frc consts -- 6.2253 6.2510 6.2768 IR Inten -- 23.6966 48.1349 19.8058 Dip. str. -- 30.5264 61.8666 25.4243 Rot. str. -- 9.9573 39.2344 -22.2706 E-M angle -- 86.2448 79.0166 107.3250 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.00 -0.08 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 -0.07 0.03 0.01 0.00 0.00 0.00 16 6 0.00 0.00 0.00 -0.02 0.03 -0.03 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.05 0.08 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.11 -0.01 0.07 27 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.09 -0.11 -0.07 28 1 0.00 0.00 0.00 -0.02 0.00 0.01 -0.04 0.00 0.02 29 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 0.00 31 1 0.01 0.01 -0.02 0.00 0.00 0.00 -0.37 -0.36 0.64 32 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.10 0.38 0.35 33 1 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 0.00 -0.01 34 1 0.00 0.00 0.00 -0.03 -0.05 -0.03 0.00 -0.01 0.00 35 1 0.00 0.00 0.00 0.66 -0.02 -0.28 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.20 -0.35 0.19 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.25 -0.37 0.13 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.02 0.02 0.21 0.00 0.00 0.00 39 1 0.00 0.00 0.00 -0.03 0.05 -0.03 0.01 -0.01 0.01 40 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.04 0.01 41 1 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.04 0.01 0.02 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 44 1 0.00 0.00 0.00 0.04 -0.02 0.02 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 48 1 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 -0.02 49 1 0.12 0.07 -0.04 0.00 0.00 0.00 0.02 0.01 0.00 50 1 0.00 0.15 0.07 0.00 0.00 0.00 0.00 0.01 0.00 51 1 0.01 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 52 1 0.02 -0.62 -0.26 0.00 0.00 0.00 0.00 -0.02 -0.01 53 1 -0.62 -0.30 0.17 0.00 0.00 0.00 -0.03 -0.01 0.01 142 143 144 A A A Frequencies -- 3110.1070 3118.4066 3125.4838 Red. masses -- 1.1023 1.1025 1.1083 Frc consts -- 6.2818 6.3168 6.3787 IR Inten -- 58.4261 25.2921 0.3070 Dip. str. -- 74.9444 32.3564 0.3919 Rot. str. -- -4.1100 15.8891 2.9460 E-M angle -- 90.5765 84.0997 36.1107 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.07 -0.05 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.00 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 -0.01 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.06 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.05 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.04 0.08 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 25 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.01 0.00 0.00 -0.43 0.05 -0.29 0.00 0.00 0.00 27 1 0.00 0.00 0.00 -0.41 0.52 0.33 0.00 0.00 0.00 28 1 0.00 0.00 0.00 0.29 -0.01 -0.13 -0.01 0.00 0.00 29 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.02 -0.01 0.00 -0.05 -0.03 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.01 -0.07 -0.07 0.12 0.00 0.00 0.00 32 1 0.00 0.00 0.00 -0.03 0.09 0.08 0.00 0.00 0.00 33 1 0.00 0.00 0.00 0.00 -0.01 0.10 0.00 0.00 -0.02 34 1 0.00 0.00 0.00 0.03 0.05 0.03 0.00 -0.01 0.00 35 1 0.00 0.00 0.00 0.02 0.00 -0.01 -0.03 0.00 0.01 36 1 0.00 0.00 0.00 0.01 -0.02 0.01 -0.01 0.01 -0.01 37 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 0.00 41 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.48 -0.25 0.30 45 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 0.44 46 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.05 -0.44 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 0.29 -0.20 48 1 0.01 0.01 0.05 0.00 -0.01 0.08 0.00 0.00 0.00 49 1 -0.55 -0.32 0.19 -0.02 -0.02 0.01 0.00 0.00 0.00 50 1 0.03 -0.64 -0.30 0.00 0.02 0.01 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 -0.14 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 53 1 -0.14 -0.07 0.04 0.00 0.00 0.00 0.00 0.00 0.00 145 146 147 A A A Frequencies -- 3127.8794 3132.1374 3139.4185 Red. masses -- 1.0976 1.0889 1.0935 Frc consts -- 6.3272 6.2941 6.3497 IR Inten -- 30.1109 36.7837 82.4094 Dip. str. -- 38.4044 46.8513 104.7213 Rot. str. -- -52.8922 23.7844 14.8877 E-M angle -- 109.9756 81.0781 88.1902 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 2 6 -0.04 0.01 0.01 -0.01 0.00 0.00 -0.05 0.01 0.02 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 0.00 -0.10 0.00 0.00 -0.01 0.00 0.00 0.06 11 6 -0.01 -0.02 -0.07 0.00 0.00 0.00 0.00 0.01 0.04 12 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.01 0.00 0.00 -0.07 -0.03 -0.05 0.00 0.00 0.00 19 1 0.02 0.00 0.16 0.01 0.00 0.04 -0.01 0.00 -0.07 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.12 -0.01 0.08 0.01 0.00 0.00 0.03 0.00 0.02 27 1 0.12 -0.15 -0.09 0.01 -0.01 -0.01 0.05 -0.07 -0.04 28 1 0.37 -0.01 -0.17 0.06 0.00 -0.03 0.59 -0.02 -0.27 29 1 0.05 -0.08 0.05 0.01 -0.01 0.01 0.04 -0.07 0.05 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 32 1 0.00 -0.02 -0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 33 1 -0.01 -0.08 0.74 0.00 -0.01 0.05 0.01 0.04 -0.38 34 1 0.18 0.29 0.13 0.01 0.02 0.01 -0.07 -0.11 -0.05 35 1 0.04 0.00 -0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 36 1 0.05 -0.08 0.04 0.01 -0.02 0.01 -0.02 0.03 -0.02 37 1 0.01 -0.02 0.01 0.04 -0.06 0.02 0.00 0.00 0.00 38 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.01 39 1 -0.01 0.01 0.00 -0.01 0.01 -0.01 0.06 -0.07 0.04 40 1 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.02 -0.01 41 1 -0.03 -0.03 0.00 0.29 0.35 0.03 -0.01 -0.01 0.00 42 1 -0.03 0.01 0.02 0.37 -0.12 -0.22 -0.01 0.00 0.01 43 1 -0.01 -0.01 -0.07 0.13 0.12 0.73 0.00 0.00 -0.02 44 1 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 0.01 -0.01 45 1 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.02 46 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 47 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 48 1 0.00 0.01 -0.08 0.00 0.00 -0.01 0.00 0.06 -0.55 49 1 0.02 0.01 0.00 0.00 0.00 0.00 0.11 0.07 -0.03 50 1 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.17 -0.06 51 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.01 0.00 0.00 148 149 150 A A A Frequencies -- 3139.7020 3141.6745 3179.1947 Red. masses -- 1.1095 1.0965 1.0956 Frc consts -- 6.4441 6.3765 6.5246 IR Inten -- 18.0185 19.1923 2.3183 Dip. str. -- 22.8949 24.3709 2.9091 Rot. str. -- -19.4617 12.5063 0.7145 E-M angle -- 95.8088 81.7129 87.8612 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.04 0.01 0.01 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.03 0.03 -0.01 -0.26 11 6 0.00 0.00 0.00 0.00 0.00 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 0.00 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 -0.01 0.02 -0.01 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.02 19 1 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 0.00 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.02 -0.01 0.06 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.02 -0.02 0.07 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 -0.07 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.04 -0.02 26 1 0.00 0.00 0.00 0.12 -0.02 0.08 0.00 0.00 0.00 27 1 0.00 0.00 0.00 0.08 -0.11 -0.07 0.00 0.00 0.00 28 1 -0.02 0.00 0.01 0.45 -0.02 -0.21 -0.02 0.00 0.01 29 1 0.00 0.00 0.00 0.07 -0.10 0.07 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 32 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 33 1 0.00 0.00 0.02 0.00 0.02 -0.23 0.00 0.00 -0.02 34 1 0.00 0.01 0.00 -0.04 -0.06 -0.03 -0.01 -0.01 0.00 35 1 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 39 1 0.00 0.00 0.00 0.04 -0.05 0.03 0.13 -0.16 0.09 40 1 0.00 0.00 0.00 -0.01 -0.02 0.00 -0.02 -0.03 -0.01 41 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 42 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.17 0.05 0.09 43 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.03 0.02 0.12 44 1 -0.35 0.18 -0.22 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.07 -0.04 -0.44 0.00 0.00 0.00 0.00 0.00 0.00 46 1 -0.03 -0.07 -0.60 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.30 0.29 -0.20 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.02 0.01 -0.07 0.72 0.00 0.00 0.02 49 1 0.00 0.00 0.00 -0.15 -0.10 0.04 0.00 0.00 0.00 50 1 0.00 0.01 0.00 0.00 0.21 0.08 0.00 0.00 0.00 51 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.65 -0.45 0.37 52 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.17 -0.07 53 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.14 0.08 -0.04 151 152 153 A A A Frequencies -- 3179.7488 3180.8502 3186.6496 Red. masses -- 1.0994 1.0887 1.0886 Frc consts -- 6.5495 6.4900 6.5131 IR Inten -- 16.0160 19.3969 17.4137 Dip. str. -- 20.0941 24.3274 21.8004 Rot. str. -- -12.0979 2.5317 12.5896 E-M angle -- 101.0851 87.3835 70.5452 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 10 1 0.00 0.00 -0.04 0.00 0.00 0.05 -0.10 0.02 0.95 11 6 0.00 0.00 0.00 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 0.00 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 -0.01 0.01 0.00 0.00 0.00 17 6 0.01 -0.02 0.01 0.03 -0.06 0.03 0.00 0.01 0.00 18 6 -0.05 0.02 0.07 0.02 -0.01 -0.03 0.00 0.00 0.00 19 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 20 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 16 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 0.01 -0.01 -0.01 0.01 0.00 -0.02 0.01 -0.01 26 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 27 1 0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 0.00 0.00 28 1 0.03 0.00 -0.01 0.08 -0.01 -0.04 -0.01 0.00 0.01 29 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 -0.03 0.00 0.00 -0.05 0.00 -0.01 0.11 34 1 0.00 -0.01 0.00 -0.01 -0.01 -0.01 0.03 0.04 0.02 35 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.01 0.00 37 1 0.01 -0.01 0.01 -0.06 0.08 -0.03 0.00 -0.01 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 0.00 39 1 -0.19 0.23 -0.13 -0.51 0.63 -0.35 0.05 -0.06 0.03 40 1 0.03 0.05 0.01 0.08 0.14 0.04 -0.01 -0.01 0.00 41 1 0.02 0.03 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 42 1 0.64 -0.19 -0.36 -0.27 0.08 0.15 -0.01 0.00 0.00 43 1 -0.10 -0.08 -0.45 0.04 0.03 0.19 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 1 0.21 -0.15 0.12 0.10 -0.07 0.06 0.19 -0.13 0.11 52 1 0.00 -0.05 -0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.02 53 1 0.05 0.03 -0.01 0.02 0.01 -0.01 0.04 0.02 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 16 and mass 31.97207 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 16 and mass 31.97207 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 1 and mass 1.00783 Atom 28 has atomic number 1 and mass 1.00783 Atom 29 has atomic number 1 and mass 1.00783 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 1 and mass 1.00783 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 1 and mass 1.00783 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Atom 51 has atomic number 1 and mass 1.00783 Atom 52 has atomic number 1 and mass 1.00783 Atom 53 has atomic number 1 and mass 1.00783 Molecular mass: 350.17381 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3611.40196******************** X 0.99999 -0.00495 -0.00203 Y 0.00504 0.99871 0.05045 Z 0.00177 -0.05046 0.99872 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02398 0.00710 0.00678 Rotational constants (GHZ): 0.49973 0.14797 0.14127 Zero-point vibrational energy 1229776.2 (Joules/Mol) 293.92356 (Kcal/Mol) Warning -- explicit consideration of 37 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 89.78 113.63 132.51 165.34 204.17 (Kelvin) 245.65 247.62 256.30 284.41 296.86 315.28 350.31 351.27 376.52 382.17 386.53 409.99 432.62 447.77 474.16 490.02 517.83 528.36 543.22 565.81 586.34 591.03 621.94 640.58 653.82 677.63 696.35 724.72 739.08 765.67 795.17 810.55 912.29 956.73 970.35 976.10 998.27 1005.63 1061.25 1088.61 1111.02 1118.06 1168.00 1235.77 1250.28 1259.22 1262.18 1267.28 1307.18 1341.04 1350.21 1365.50 1374.57 1387.60 1393.24 1403.42 1407.79 1427.47 1435.99 1442.95 1466.46 1470.65 1476.91 1515.59 1530.12 1546.63 1564.83 1587.40 1615.22 1631.35 1652.64 1674.68 1682.99 1694.92 1707.71 1721.74 1742.85 1763.99 1770.98 1796.92 1810.96 1822.15 1840.24 1846.27 1856.10 1868.83 1888.02 1895.29 1905.33 1915.18 1924.19 1934.21 1972.49 1981.78 1985.53 1990.89 1998.63 2014.37 2045.31 2053.40 2071.60 2123.70 2141.78 2144.18 2148.24 2156.51 2158.43 2161.87 2168.23 2174.57 2183.41 2183.91 2189.02 2203.83 2208.27 2220.47 2481.37 2506.74 4372.89 4380.92 4384.09 4387.38 4390.32 4395.13 4395.85 4399.48 4412.23 4419.42 4420.60 4425.93 4431.05 4449.00 4449.77 4455.65 4465.84 4471.40 4474.74 4486.69 4496.87 4500.32 4506.44 4516.92 4517.33 4520.16 4574.15 4574.94 4576.53 4584.87 Zero-point correction= 0.468397 (Hartree/Particle) Thermal correction to Energy= 0.489752 Thermal correction to Enthalpy= 0.490696 Thermal correction to Gibbs Free Energy= 0.422010 Sum of electronic and zero-point Energies= -1651.414384 Sum of electronic and thermal Energies= -1651.393029 Sum of electronic and thermal Enthalpies= -1651.392085 Sum of electronic and thermal Free Energies= -1651.460771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 307.324 90.966 144.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.454 Rotational 0.889 2.981 34.686 Vibrational 305.546 85.005 66.423 Vibration 1 0.597 1.972 4.380 Vibration 2 0.600 1.963 3.916 Vibration 3 0.602 1.955 3.615 Vibration 4 0.608 1.937 3.184 Vibration 5 0.615 1.911 2.778 Vibration 6 0.626 1.879 2.427 Vibration 7 0.626 1.877 2.412 Vibration 8 0.629 1.869 2.348 Vibration 9 0.637 1.843 2.155 Vibration 10 0.641 1.831 2.076 Vibration 11 0.647 1.812 1.966 Vibration 12 0.659 1.774 1.777 Vibration 13 0.659 1.772 1.772 Vibration 14 0.669 1.743 1.650 Vibration 15 0.671 1.736 1.625 Vibration 16 0.673 1.731 1.605 Vibration 17 0.683 1.702 1.504 Vibration 18 0.693 1.672 1.413 Vibration 19 0.700 1.652 1.356 Vibration 20 0.712 1.616 1.262 Vibration 21 0.720 1.594 1.209 Vibration 22 0.734 1.555 1.122 Vibration 23 0.740 1.540 1.091 Vibration 24 0.748 1.518 1.049 Vibration 25 0.760 1.485 0.988 Vibration 26 0.772 1.454 0.935 Vibration 27 0.775 1.447 0.924 Vibration 28 0.793 1.400 0.851 Vibration 29 0.805 1.371 0.810 Vibration 30 0.813 1.351 0.783 Vibration 31 0.828 1.314 0.735 Vibration 32 0.840 1.286 0.699 Vibration 33 0.859 1.242 0.649 Vibration 34 0.869 1.220 0.625 Vibration 35 0.887 1.179 0.582 Vibration 36 0.908 1.134 0.539 Vibration 37 0.919 1.111 0.517 Q Log10(Q) Ln(Q) Total Bot 0.775289-194 -194.110536 -446.956027 Total V=0 0.217105D+22 21.336670 49.129499 Vib (Bot) 0.354479-209 -209.450410 -482.277391 Vib (Bot) 1 0.330824D+01 0.519597 1.196416 Vib (Bot) 2 0.260809D+01 0.416322 0.958618 Vib (Bot) 3 0.223157D+01 0.348610 0.802705 Vib (Bot) 4 0.178038D+01 0.250514 0.576829 Vib (Bot) 5 0.143212D+01 0.155981 0.359159 Vib (Bot) 6 0.118007D+01 0.071908 0.165575 Vib (Bot) 7 0.117014D+01 0.068239 0.157126 Vib (Bot) 8 0.112825D+01 0.052404 0.120665 Vib (Bot) 9 0.100958D+01 0.004141 0.009534 Vib (Bot) 10 0.964022D+00 -0.015913 -0.036641 Vib (Bot) 11 0.903007D+00 -0.044309 -0.102025 Vib (Bot) 12 0.804054D+00 -0.094715 -0.218089 Vib (Bot) 13 0.801596D+00 -0.096044 -0.221150 Vib (Bot) 14 0.741578D+00 -0.129843 -0.298976 Vib (Bot) 15 0.729194D+00 -0.137157 -0.315815 Vib (Bot) 16 0.719866D+00 -0.142749 -0.328691 Vib (Bot) 17 0.672920D+00 -0.172036 -0.396128 Vib (Bot) 18 0.632234D+00 -0.199122 -0.458495 Vib (Bot) 19 0.607167D+00 -0.216692 -0.498952 Vib (Bot) 20 0.567109D+00 -0.246333 -0.567203 Vib (Bot) 21 0.544997D+00 -0.263606 -0.606974 Vib (Bot) 22 0.509296D+00 -0.293029 -0.674725 Vib (Bot) 23 0.496704D+00 -0.303902 -0.699761 Vib (Bot) 24 0.479702D+00 -0.319029 -0.734591 Vib (Bot) 25 0.455459D+00 -0.341551 -0.786451 Vib (Bot) 26 0.434941D+00 -0.361569 -0.832544 Vib (Bot) 27 0.430438D+00 -0.366090 -0.842952 Vib (Bot) 28 0.402368D+00 -0.395377 -0.910389 Vib (Bot) 29 0.386656D+00 -0.412675 -0.950220 Vib (Bot) 30 0.376014D+00 -0.424796 -0.978130 Vib (Bot) 31 0.357842D+00 -0.446309 -1.027665 Vib (Bot) 32 0.344374D+00 -0.462970 -1.066028 Vib (Bot) 33 0.325212D+00 -0.487833 -1.123277 Vib (Bot) 34 0.316039D+00 -0.500260 -1.151891 Vib (Bot) 35 0.299913D+00 -0.523004 -1.204262 Vib (Bot) 36 0.283224D+00 -0.547869 -1.261516 Vib (Bot) 37 0.274982D+00 -0.560696 -1.291050 Vib (V=0) 0.992652D+06 5.996797 13.808135 Vib (V=0) 1 0.384581D+01 0.584988 1.346984 Vib (V=0) 2 0.315558D+01 0.499080 1.149174 Vib (V=0) 3 0.278690D+01 0.445121 1.024929 Vib (V=0) 4 0.234926D+01 0.370931 0.854101 Vib (V=0) 5 0.201690D+01 0.304684 0.701561 Vib (V=0) 6 0.178163D+01 0.250817 0.577527 Vib (V=0) 7 0.177249D+01 0.248584 0.572386 Vib (V=0) 8 0.173407D+01 0.239068 0.550474 Vib (V=0) 9 0.162661D+01 0.211284 0.486498 Vib (V=0) 10 0.158597D+01 0.200296 0.461199 Vib (V=0) 11 0.153219D+01 0.185313 0.426700 Vib (V=0) 12 0.144684D+01 0.160420 0.369381 Vib (V=0) 13 0.144475D+01 0.159793 0.367938 Vib (V=0) 14 0.139439D+01 0.144385 0.332459 Vib (V=0) 15 0.138415D+01 0.141184 0.325088 Vib (V=0) 16 0.137647D+01 0.138768 0.319525 Vib (V=0) 17 0.133834D+01 0.126568 0.291434 Vib (V=0) 18 0.130605D+01 0.115961 0.267009 Vib (V=0) 19 0.128654D+01 0.109425 0.251960 Vib (V=0) 20 0.125605D+01 0.099007 0.227973 Vib (V=0) 21 0.123961D+01 0.093285 0.214796 Vib (V=0) 22 0.121371D+01 0.084115 0.193682 Vib (V=0) 23 0.120478D+01 0.080908 0.186297 Vib (V=0) 24 0.119290D+01 0.076605 0.176389 Vib (V=0) 25 0.117634D+01 0.070535 0.162412 Vib (V=0) 26 0.116270D+01 0.065468 0.150747 Vib (V=0) 27 0.115976D+01 0.064366 0.148209 Vib (V=0) 28 0.114179D+01 0.057588 0.132601 Vib (V=0) 29 0.113206D+01 0.053870 0.124041 Vib (V=0) 30 0.112561D+01 0.051387 0.118324 Vib (V=0) 31 0.111486D+01 0.047220 0.108727 Vib (V=0) 32 0.110712D+01 0.044194 0.101761 Vib (V=0) 33 0.109646D+01 0.039992 0.092086 Vib (V=0) 34 0.109151D+01 0.038026 0.087559 Vib (V=0) 35 0.108305D+01 0.034649 0.079782 Vib (V=0) 36 0.107464D+01 0.031265 0.071990 Vib (V=0) 37 0.107063D+01 0.029638 0.068244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.257561D+09 8.410881 19.366769 Rotational 0.849166D+07 6.928993 15.954595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003500 -0.000002894 -0.000001560 2 6 -0.000007574 0.000000903 0.000003725 3 6 -0.000000920 0.000003008 -0.000006294 4 6 0.000002732 0.000002396 0.000011540 5 6 0.000004911 0.000001242 -0.000000071 6 6 0.000008363 -0.000001829 -0.000006200 7 6 0.000002969 0.000006382 -0.000004663 8 8 0.000010826 0.000005989 -0.000001112 9 6 0.000001947 0.000000944 0.000006120 10 1 0.000008141 0.000001332 0.000007980 11 6 0.000001476 0.000000238 0.000008491 12 6 0.000001947 0.000003816 0.000003363 13 6 -0.000003168 0.000001010 -0.000002318 14 6 -0.000027806 -0.000004347 -0.000005797 15 6 -0.000005122 -0.000007197 0.000002271 16 6 -0.000007764 -0.000001215 -0.000003396 17 6 -0.000005621 -0.000001457 -0.000007178 18 6 0.000007448 0.000001789 -0.000010562 19 1 0.000006602 0.000002292 0.000002362 20 16 0.000009306 -0.000006429 -0.000007644 21 6 -0.000008553 0.000001312 0.000014659 22 6 0.000013766 -0.000018768 0.000002439 23 16 0.000006480 0.000013826 0.000012105 24 6 0.000001472 -0.000000757 0.000003783 25 6 0.000011242 0.000002083 0.000005079 26 1 -0.000006761 -0.000002819 -0.000002570 27 1 -0.000006431 -0.000001662 -0.000007050 28 1 -0.000008365 -0.000003177 0.000005095 29 1 -0.000007909 -0.000002550 0.000006688 30 1 0.000002913 0.000001494 -0.000005921 31 1 0.000007544 0.000005218 -0.000009721 32 1 0.000000322 0.000002723 -0.000012288 33 1 -0.000004650 -0.000003283 0.000008547 34 1 0.000000469 0.000000878 0.000011587 35 1 -0.000010306 -0.000002711 -0.000001533 36 1 -0.000009189 -0.000005804 0.000002862 37 1 -0.000007608 -0.000002212 -0.000008735 38 1 -0.000014182 -0.000004717 -0.000007910 39 1 -0.000007643 -0.000001033 -0.000004110 40 1 -0.000005591 -0.000000582 -0.000010560 41 1 0.000003277 0.000004581 -0.000014183 42 1 0.000000997 0.000002779 -0.000014009 43 1 0.000007352 0.000003806 -0.000009774 44 1 -0.000000037 -0.000002925 -0.000003835 45 1 -0.000005860 -0.000002804 -0.000000339 46 1 0.000000893 0.000003389 0.000010251 47 1 -0.000004606 -0.000002741 0.000012298 48 1 -0.000001465 -0.000002410 0.000003688 49 1 0.000005392 0.000000749 0.000002464 50 1 0.000004224 0.000000086 0.000011035 51 1 0.000012237 0.000003391 0.000001076 52 1 0.000012461 0.000003933 0.000008766 53 1 0.000012922 0.000004736 0.000001060 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027806 RMS 0.000006851 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013306 RMS 0.000001936 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 --- 0.00199 0.00346 0.00354 0.00409 0.00506 Eigenvalues --- 0.00525 0.00681 0.00864 0.00927 0.01120 Eigenvalues --- 0.01185 0.01567 0.01847 0.01955 0.02030 Eigenvalues --- 0.02175 0.02618 0.02955 0.03245 0.03388 Eigenvalues --- 0.03737 0.03763 0.03851 0.03888 0.03947 Eigenvalues --- 0.03987 0.04025 0.04067 0.04180 0.04191 Eigenvalues --- 0.04258 0.04409 0.04446 0.04502 0.04543 Eigenvalues --- 0.04557 0.04661 0.04685 0.04760 0.04783 Eigenvalues --- 0.04829 0.04948 0.04989 0.05099 0.05181 Eigenvalues --- 0.05270 0.05524 0.05901 0.06096 0.06172 Eigenvalues --- 0.06237 0.06402 0.06528 0.06863 0.07104 Eigenvalues --- 0.07183 0.07299 0.07511 0.07659 0.07759 Eigenvalues --- 0.07872 0.08115 0.08186 0.08311 0.08699 Eigenvalues --- 0.08876 0.09019 0.09284 0.09348 0.09737 Eigenvalues --- 0.10130 0.10324 0.10525 0.10800 0.11242 Eigenvalues --- 0.11465 0.11978 0.12029 0.12510 0.12765 Eigenvalues --- 0.13182 0.14433 0.15046 0.15090 0.15222 Eigenvalues --- 0.15378 0.15631 0.15865 0.16331 0.16895 Eigenvalues --- 0.17092 0.17200 0.17618 0.17854 0.18309 Eigenvalues --- 0.19124 0.19811 0.20260 0.20914 0.21430 Eigenvalues --- 0.21830 0.22059 0.22883 0.23667 0.24079 Eigenvalues --- 0.24524 0.25043 0.26029 0.26387 0.26471 Eigenvalues --- 0.26994 0.27174 0.27507 0.28394 0.29000 Eigenvalues --- 0.29399 0.30018 0.31279 0.32278 0.32930 Eigenvalues --- 0.33035 0.33151 0.33190 0.33329 0.33337 Eigenvalues --- 0.33424 0.33513 0.33556 0.33590 0.33740 Eigenvalues --- 0.33786 0.33881 0.33935 0.33939 0.33999 Eigenvalues --- 0.34006 0.34101 0.34199 0.34265 0.34336 Eigenvalues --- 0.34516 0.34524 0.34750 0.34882 0.35077 Eigenvalues --- 0.35191 0.35316 0.36109 0.36324 0.38179 Eigenvalues --- 0.43689 0.59927 0.79441 Angle between quadratic step and forces= 62.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009887 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94536 0.00000 0.00000 0.00000 0.00000 2.94536 R2 2.93735 0.00000 0.00000 0.00000 0.00000 2.93735 R3 2.06563 0.00000 0.00000 0.00000 0.00000 2.06563 R4 2.06420 0.00000 0.00000 0.00000 0.00000 2.06420 R5 2.86497 0.00000 0.00000 0.00001 0.00001 2.86498 R6 2.05965 0.00000 0.00000 0.00000 0.00000 2.05964 R7 2.07056 0.00000 0.00000 0.00000 0.00000 2.07056 R8 2.97284 0.00000 0.00000 0.00000 0.00000 2.97284 R9 2.96231 0.00000 0.00000 0.00002 0.00002 2.96232 R10 2.07193 0.00000 0.00000 0.00000 0.00000 2.07193 R11 2.89026 -0.00001 0.00000 -0.00002 -0.00002 2.89024 R12 2.53246 0.00000 0.00000 0.00000 0.00000 2.53246 R13 2.92649 0.00000 0.00000 0.00000 0.00000 2.92649 R14 2.89828 0.00000 0.00000 0.00001 0.00001 2.89828 R15 2.92275 0.00000 0.00000 -0.00002 -0.00002 2.92273 R16 2.06630 0.00000 0.00000 0.00000 0.00000 2.06630 R17 2.07069 0.00000 0.00000 0.00000 0.00000 2.07069 R18 2.31750 0.00000 0.00000 0.00000 0.00000 2.31750 R19 2.95010 0.00000 0.00000 0.00000 0.00000 2.95010 R20 2.05204 0.00000 0.00000 0.00000 0.00000 2.05204 R21 2.83102 0.00000 0.00000 0.00000 0.00000 2.83102 R22 2.97912 0.00000 0.00000 0.00000 0.00000 2.97912 R23 2.06184 0.00000 0.00000 0.00000 0.00000 2.06184 R24 2.06698 0.00000 0.00000 0.00000 0.00000 2.06697 R25 2.99149 0.00000 0.00000 -0.00002 -0.00002 2.99147 R26 2.96348 0.00001 0.00000 0.00003 0.00003 2.96352 R27 2.06644 0.00000 0.00000 0.00000 0.00000 2.06644 R28 2.91128 0.00000 0.00000 0.00000 0.00000 2.91128 R29 2.94782 0.00000 0.00000 0.00001 0.00001 2.94784 R30 2.92005 0.00000 0.00000 -0.00001 -0.00001 2.92004 R31 3.53058 0.00001 0.00000 0.00013 0.00013 3.53071 R32 3.59628 -0.00001 0.00000 -0.00016 -0.00016 3.59612 R33 2.89952 0.00000 0.00000 0.00001 0.00001 2.89952 R34 2.06700 0.00000 0.00000 0.00000 0.00000 2.06700 R35 2.07106 0.00000 0.00000 0.00000 0.00000 2.07106 R36 2.90718 0.00000 0.00000 0.00000 0.00000 2.90718 R37 2.06833 0.00000 0.00000 0.00000 0.00000 2.06833 R38 2.07055 0.00000 0.00000 0.00000 0.00000 2.07056 R39 2.05656 0.00000 0.00000 0.00000 0.00000 2.05656 R40 2.07019 0.00000 0.00000 0.00000 0.00000 2.07019 R41 2.07139 0.00000 0.00000 0.00000 0.00000 2.07139 R42 2.05647 0.00000 0.00000 0.00000 0.00000 2.05647 R43 2.06155 0.00000 0.00000 0.00000 0.00000 2.06155 R44 3.45170 0.00000 0.00000 -0.00002 -0.00002 3.45167 R45 2.87591 -0.00001 0.00000 -0.00004 -0.00004 2.87587 R46 2.06664 0.00000 0.00000 0.00001 0.00001 2.06665 R47 2.06618 0.00000 0.00000 0.00001 0.00001 2.06619 R48 3.47797 0.00001 0.00000 0.00009 0.00009 3.47805 R49 2.06388 0.00000 0.00000 0.00000 0.00000 2.06387 R50 2.06693 0.00000 0.00000 0.00000 0.00000 2.06693 R51 2.06262 0.00000 0.00000 0.00000 0.00000 2.06262 R52 2.06980 0.00000 0.00000 0.00000 0.00000 2.06980 R53 2.06901 0.00000 0.00000 0.00000 0.00000 2.06901 R54 2.05565 0.00000 0.00000 0.00000 0.00000 2.05566 R55 2.07088 0.00000 0.00000 0.00000 0.00000 2.07088 R56 2.07042 0.00000 0.00000 0.00000 0.00000 2.07042 A1 1.83148 0.00000 0.00000 0.00000 0.00000 1.83148 A2 1.93931 0.00000 0.00000 0.00000 0.00000 1.93930 A3 1.95945 0.00000 0.00000 0.00000 0.00000 1.95945 A4 1.92583 0.00000 0.00000 0.00000 0.00000 1.92583 A5 1.94831 0.00000 0.00000 0.00001 0.00001 1.94832 A6 1.86102 0.00000 0.00000 0.00000 0.00000 1.86102 A7 1.79278 0.00000 0.00000 0.00000 0.00000 1.79278 A8 1.97847 0.00000 0.00000 0.00000 0.00000 1.97848 A9 1.93664 0.00000 0.00000 0.00000 0.00000 1.93664 A10 1.98493 0.00000 0.00000 -0.00001 -0.00001 1.98492 A11 1.92414 0.00000 0.00000 0.00001 0.00001 1.92414 A12 1.84885 0.00000 0.00000 0.00000 0.00000 1.84885 A13 1.79783 0.00000 0.00000 0.00000 0.00000 1.79783 A14 1.97678 0.00000 0.00000 0.00000 0.00000 1.97678 A15 1.92712 0.00000 0.00000 0.00001 0.00001 1.92712 A16 2.00022 0.00000 0.00000 0.00000 0.00000 2.00023 A17 1.92493 0.00000 0.00000 0.00000 0.00000 1.92493 A18 1.83883 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0.00000 0.00002 0.00002 -0.91792 D111 1.25204 0.00000 0.00000 -0.00007 -0.00007 1.25197 D112 -3.00648 0.00000 0.00000 -0.00005 -0.00005 -3.00653 D113 -2.97801 0.00000 0.00000 0.00001 0.00001 -2.97800 D114 -0.80803 0.00000 0.00000 -0.00008 -0.00008 -0.80811 D115 1.21663 0.00000 0.00000 -0.00006 -0.00006 1.21657 D116 -3.13115 0.00000 0.00000 -0.00005 -0.00005 -3.13121 D117 -1.02362 0.00000 0.00000 -0.00004 -0.00004 -1.02365 D118 1.02505 0.00000 0.00000 -0.00003 -0.00003 1.02502 D119 -0.95756 0.00000 0.00000 -0.00004 -0.00004 -0.95760 D120 1.14997 0.00000 0.00000 -0.00002 -0.00002 1.14995 D121 -3.08454 0.00000 0.00000 -0.00002 -0.00002 -3.08456 D122 1.20876 0.00000 0.00000 -0.00004 -0.00004 1.20872 D123 -2.96689 0.00000 0.00000 -0.00003 -0.00003 -2.96692 D124 -0.91822 0.00000 0.00000 -0.00002 -0.00002 -0.91824 D125 -0.91029 0.00000 0.00000 0.00013 0.00013 -0.91016 D126 -2.98341 0.00000 0.00000 0.00014 0.00014 -2.98327 D127 1.16209 0.00000 0.00000 0.00014 0.00014 1.16222 D128 -2.92489 0.00000 0.00000 0.00011 0.00011 -2.92478 D129 1.28518 0.00000 0.00000 0.00012 0.00012 1.28529 D130 -0.85251 0.00000 0.00000 0.00011 0.00011 -0.85240 D131 1.22395 0.00000 0.00000 0.00013 0.00013 1.22408 D132 -0.84917 0.00000 0.00000 0.00014 0.00014 -0.84903 D133 -2.98686 0.00000 0.00000 0.00013 0.00013 -2.98672 D134 0.90619 0.00000 0.00000 -0.00008 -0.00008 0.90612 D135 3.06603 0.00000 0.00000 -0.00008 -0.00008 3.06595 D136 -1.20962 0.00000 0.00000 -0.00008 -0.00008 -1.20971 D137 -1.27334 0.00000 0.00000 -0.00001 -0.00001 -1.27335 D138 0.88650 0.00000 0.00000 -0.00002 -0.00002 0.88648 D139 2.89403 0.00000 0.00000 -0.00002 -0.00002 2.89401 D140 3.01477 0.00000 0.00000 -0.00002 -0.00002 3.01476 D141 -1.10858 0.00000 0.00000 -0.00002 -0.00002 -1.10860 D142 0.89896 0.00000 0.00000 -0.00002 -0.00002 0.89893 D143 2.68350 0.00000 0.00000 -0.00010 -0.00010 2.68340 D144 -1.43245 0.00000 0.00000 -0.00015 -0.00015 -1.43260 D145 0.60139 0.00000 0.00000 -0.00013 -0.00013 0.60127 D146 -2.32977 0.00000 0.00000 0.00014 0.00014 -2.32962 D147 1.83925 0.00000 0.00000 0.00010 0.00010 1.83934 D148 -0.22711 0.00000 0.00000 0.00014 0.00014 -0.22697 D149 -0.93316 0.00000 0.00000 0.00005 0.00005 -0.93311 D150 1.21682 0.00000 0.00000 0.00005 0.00005 1.21687 D151 -3.04686 0.00000 0.00000 0.00004 0.00004 -3.04683 D152 -3.08464 0.00000 0.00000 0.00004 0.00004 -3.08460 D153 -0.93466 0.00000 0.00000 0.00004 0.00004 -0.93462 D154 1.08484 0.00000 0.00000 0.00003 0.00003 1.08487 D155 1.17222 0.00000 0.00000 0.00005 0.00005 1.17227 D156 -2.96099 0.00000 0.00000 0.00005 0.00005 -2.96094 D157 -0.94149 0.00000 0.00000 0.00005 0.00005 -0.94144 D158 0.96081 0.00000 0.00000 0.00001 0.00001 0.96082 D159 -1.16482 0.00000 0.00000 -0.00001 -0.00001 -1.16483 D160 3.09399 0.00000 0.00000 -0.00002 -0.00002 3.09398 D161 -1.17797 0.00000 0.00000 0.00001 0.00001 -1.17797 D162 2.97958 0.00000 0.00000 -0.00001 -0.00001 2.97957 D163 0.95521 0.00000 0.00000 -0.00001 -0.00001 0.95520 D164 3.07058 0.00000 0.00000 0.00000 0.00000 3.07059 D165 0.94495 0.00000 0.00000 -0.00001 -0.00001 0.94494 D166 -1.07942 0.00000 0.00000 -0.00002 -0.00002 -1.07943 D167 -0.88206 0.00000 0.00000 0.00005 0.00005 -0.88201 D168 -2.98186 0.00000 0.00000 0.00000 0.00000 -2.98186 D169 1.23899 0.00000 0.00000 0.00004 0.00004 1.23903 D170 0.79987 0.00000 0.00000 0.00004 0.00004 0.79991 D171 -1.29172 0.00000 0.00000 0.00011 0.00011 -1.29161 D172 2.86750 0.00000 0.00000 0.00001 0.00001 2.86752 D173 2.85090 0.00000 0.00000 0.00010 0.00010 2.85100 D174 0.75931 0.00000 0.00000 0.00017 0.00017 0.75948 D175 -1.36465 0.00000 0.00000 0.00008 0.00008 -1.36457 D176 -1.30780 0.00000 0.00000 0.00005 0.00005 -1.30775 D177 2.88379 0.00000 0.00000 0.00012 0.00012 2.88392 D178 0.75983 0.00000 0.00000 0.00003 0.00003 0.75986 D179 -0.33543 0.00000 0.00000 -0.00010 -0.00010 -0.33553 D180 1.77375 0.00000 0.00000 -0.00011 -0.00011 1.77364 D181 -2.44436 0.00000 0.00000 -0.00012 -0.00012 -2.44448 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000570 0.001800 YES RMS Displacement 0.000099 0.001200 YES Predicted change in Energy=-7.220026D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5586 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5544 -DE/DX = 0.0 ! ! R3 R(1,26) 1.0931 -DE/DX = 0.0 ! ! R4 R(1,27) 1.0923 -DE/DX = 0.0 ! ! R5 R(2,4) 1.5161 -DE/DX = 0.0 ! ! R6 R(2,28) 1.0899 -DE/DX = 0.0 ! ! R7 R(2,29) 1.0957 -DE/DX = 0.0 ! ! R8 R(3,5) 1.5732 -DE/DX = 0.0 ! ! R9 R(3,6) 1.5676 -DE/DX = 0.0 ! ! R10 R(3,30) 1.0964 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5295 -DE/DX = 0.0 ! ! R12 R(4,9) 1.3401 -DE/DX = 0.0 ! ! R13 R(5,24) 1.5486 -DE/DX = 0.0 ! ! R14 R(5,25) 1.5337 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5467 -DE/DX = 0.0 ! ! R16 R(6,31) 1.0934 -DE/DX = 0.0 ! ! R17 R(6,32) 1.0958 -DE/DX = 0.0 ! ! R18 R(7,8) 1.2264 -DE/DX = 0.0 ! ! R19 R(7,13) 1.5611 -DE/DX = 0.0 ! ! R20 R(9,10) 1.0859 -DE/DX = 0.0 ! ! R21 R(9,11) 1.4981 -DE/DX = 0.0 ! ! R22 R(11,12) 1.5765 -DE/DX = 0.0 ! ! R23 R(11,33) 1.0911 -DE/DX = 0.0 ! ! R24 R(11,34) 1.0938 -DE/DX = 0.0 ! ! R25 R(12,13) 1.583 -DE/DX = 0.0 ! ! R26 R(12,14) 1.5682 -DE/DX = 0.0 ! ! R27 R(12,19) 1.0935 -DE/DX = 0.0 ! ! R28 R(13,17) 1.5406 -DE/DX = 0.0 ! ! R29 R(13,18) 1.5599 -DE/DX = 0.0 ! ! R30 R(14,15) 1.5452 -DE/DX = 0.0 ! ! R31 R(14,20) 1.8683 -DE/DX = 0.0 ! ! R32 R(14,23) 1.9031 -DE/DX = 0.0 ! ! R33 R(15,16) 1.5344 -DE/DX = 0.0 ! ! R34 R(15,35) 1.0938 -DE/DX = 0.0 ! ! R35 R(15,36) 1.096 -DE/DX = 0.0 ! ! R36 R(16,17) 1.5384 -DE/DX = 0.0 ! ! R37 R(16,37) 1.0945 -DE/DX = 0.0 ! ! R38 R(16,38) 1.0957 -DE/DX = 0.0 ! ! R39 R(17,39) 1.0883 -DE/DX = 0.0 ! ! R40 R(17,40) 1.0955 -DE/DX = 0.0 ! ! R41 R(18,41) 1.0961 -DE/DX = 0.0 ! ! R42 R(18,42) 1.0882 -DE/DX = 0.0 ! ! R43 R(18,43) 1.0909 -DE/DX = 0.0 ! ! R44 R(20,21) 1.8266 -DE/DX = 0.0 ! ! R45 R(21,22) 1.5219 -DE/DX = 0.0 ! ! R46 R(21,44) 1.0936 -DE/DX = 0.0 ! ! R47 R(21,45) 1.0934 -DE/DX = 0.0 ! ! R48 R(22,23) 1.8405 -DE/DX = 0.0 ! ! R49 R(22,46) 1.0922 -DE/DX = 0.0 ! ! R50 R(22,47) 1.0938 -DE/DX = 0.0 ! ! R51 R(24,48) 1.0915 -DE/DX = 0.0 ! ! R52 R(24,49) 1.0953 -DE/DX = 0.0 ! ! R53 R(24,50) 1.0949 -DE/DX = 0.0 ! ! R54 R(25,51) 1.0878 -DE/DX = 0.0 ! ! R55 R(25,52) 1.0959 -DE/DX = 0.0 ! ! R56 R(25,53) 1.0956 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.9362 -DE/DX = 0.0 ! ! A2 A(2,1,26) 111.114 -DE/DX = 0.0 ! ! A3 A(2,1,27) 112.2682 -DE/DX = 0.0 ! ! A4 A(3,1,26) 110.3421 -DE/DX = 0.0 ! ! A5 A(3,1,27) 111.6301 -DE/DX = 0.0 ! ! A6 A(26,1,27) 106.6286 -DE/DX = 0.0 ! ! A7 A(1,2,4) 102.7189 -DE/DX = 0.0 ! ! A8 A(1,2,28) 113.3582 -DE/DX = 0.0 ! ! A9 A(1,2,29) 110.9614 -DE/DX = 0.0 ! ! A10 A(4,2,28) 113.7281 -DE/DX = 0.0 ! ! A11 A(4,2,29) 110.245 -DE/DX = 0.0 ! ! A12 A(28,2,29) 105.9313 -DE/DX = 0.0 ! ! A13 A(1,3,5) 103.0082 -DE/DX = 0.0 ! ! A14 A(1,3,6) 113.2614 -DE/DX = 0.0 ! ! A15 A(1,3,30) 110.4157 -DE/DX = 0.0 ! ! A16 A(5,3,6) 114.6044 -DE/DX = 0.0 ! ! A17 A(5,3,30) 110.2902 -DE/DX = 0.0 ! ! A18 A(6,3,30) 105.3575 -DE/DX = 0.0 ! ! A19 A(2,4,5) 106.0941 -DE/DX = 0.0 ! ! A20 A(2,4,9) 126.4513 -DE/DX = 0.0 ! ! A21 A(5,4,9) 123.8383 -DE/DX = 0.0 ! ! A22 A(3,5,4) 95.3362 -DE/DX = 0.0 ! ! A23 A(3,5,24) 110.2103 -DE/DX = 0.0 ! ! A24 A(3,5,25) 114.6351 -DE/DX = 0.0 ! ! A25 A(4,5,24) 112.8257 -DE/DX = 0.0 ! ! A26 A(4,5,25) 116.7616 -DE/DX = 0.0 ! ! A27 A(24,5,25) 106.8528 -DE/DX = 0.0 ! ! A28 A(3,6,7) 122.2334 -DE/DX = 0.0 ! ! A29 A(3,6,31) 107.7058 -DE/DX = 0.0 ! ! A30 A(3,6,32) 107.2525 -DE/DX = 0.0 ! ! A31 A(7,6,31) 103.1456 -DE/DX = 0.0 ! ! A32 A(7,6,32) 108.587 -DE/DX = 0.0 ! ! A33 A(31,6,32) 107.0272 -DE/DX = 0.0 ! ! A34 A(6,7,8) 118.1809 -DE/DX = 0.0 ! ! A35 A(6,7,13) 124.2079 -DE/DX = 0.0 ! ! A36 A(8,7,13) 116.185 -DE/DX = 0.0 ! ! A37 A(4,9,10) 118.2169 -DE/DX = 0.0 ! ! A38 A(4,9,11) 126.2704 -DE/DX = 0.0 ! ! A39 A(10,9,11) 114.9472 -DE/DX = 0.0 ! ! A40 A(9,11,12) 113.3152 -DE/DX = 0.0 ! ! A41 A(9,11,33) 110.5406 -DE/DX = 0.0 ! ! A42 A(9,11,34) 109.4011 -DE/DX = 0.0 ! ! A43 A(12,11,33) 110.0973 -DE/DX = 0.0 ! ! A44 A(12,11,34) 106.6521 -DE/DX = 0.0 ! ! A45 A(33,11,34) 106.5374 -DE/DX = 0.0 ! ! A46 A(11,12,13) 113.0873 -DE/DX = 0.0 ! ! A47 A(11,12,14) 108.484 -DE/DX = 0.0 ! ! A48 A(11,12,19) 107.269 -DE/DX = 0.0 ! ! A49 A(13,12,14) 112.417 -DE/DX = 0.0 ! ! A50 A(13,12,19) 106.9903 -DE/DX = 0.0 ! ! A51 A(14,12,19) 108.363 -DE/DX = 0.0 ! ! A52 A(7,13,12) 108.8816 -DE/DX = 0.0 ! ! A53 A(7,13,17) 116.5217 -DE/DX = 0.0 ! ! A54 A(7,13,18) 99.6688 -DE/DX = 0.0 ! ! A55 A(12,13,17) 110.0341 -DE/DX = 0.0 ! ! A56 A(12,13,18) 113.0697 -DE/DX = 0.0 ! ! A57 A(17,13,18) 108.4084 -DE/DX = 0.0 ! ! A58 A(12,14,15) 110.677 -DE/DX = 0.0 ! ! A59 A(12,14,20) 111.9196 -DE/DX = 0.0 ! ! A60 A(12,14,23) 110.1603 -DE/DX = 0.0 ! ! A61 A(15,14,20) 110.9579 -DE/DX = 0.0 ! ! A62 A(15,14,23) 108.2389 -DE/DX = 0.0 ! ! A63 A(20,14,23) 104.6651 -DE/DX = 0.0 ! ! A64 A(14,15,16) 113.2278 -DE/DX = 0.0 ! ! A65 A(14,15,35) 109.5581 -DE/DX = 0.0 ! ! A66 A(14,15,36) 108.1832 -DE/DX = 0.0 ! ! A67 A(16,15,35) 110.429 -DE/DX = 0.0 ! ! A68 A(16,15,36) 109.2415 -DE/DX = 0.0 ! ! A69 A(35,15,36) 105.9151 -DE/DX = 0.0 ! ! A70 A(15,16,17) 112.3869 -DE/DX = 0.0 ! ! A71 A(15,16,37) 109.3992 -DE/DX = 0.0 ! ! A72 A(15,16,38) 108.8285 -DE/DX = 0.0 ! ! A73 A(17,16,37) 110.5397 -DE/DX = 0.0 ! ! A74 A(17,16,38) 109.2211 -DE/DX = 0.0 ! ! A75 A(37,16,38) 106.2649 -DE/DX = 0.0 ! ! A76 A(13,17,16) 112.2072 -DE/DX = 0.0 ! ! A77 A(13,17,39) 110.1303 -DE/DX = 0.0 ! ! A78 A(13,17,40) 109.9327 -DE/DX = 0.0 ! ! A79 A(16,17,39) 108.3253 -DE/DX = 0.0 ! ! A80 A(16,17,40) 109.3086 -DE/DX = 0.0 ! ! A81 A(39,17,40) 106.7742 -DE/DX = 0.0 ! ! A82 A(13,18,41) 109.3797 -DE/DX = 0.0 ! ! A83 A(13,18,42) 112.539 -DE/DX = 0.0 ! ! A84 A(13,18,43) 110.7144 -DE/DX = 0.0 ! ! A85 A(41,18,42) 106.9958 -DE/DX = 0.0 ! ! A86 A(41,18,43) 107.8711 -DE/DX = 0.0 ! ! A87 A(42,18,43) 109.1686 -DE/DX = 0.0 ! ! A88 A(14,20,21) 95.1644 -DE/DX = 0.0 ! ! A89 A(20,21,22) 107.437 -DE/DX = 0.0 ! ! A90 A(20,21,44) 107.3723 -DE/DX = 0.0 ! ! A91 A(20,21,45) 110.1799 -DE/DX = 0.0 ! ! A92 A(22,21,44) 111.7188 -DE/DX = 0.0 ! ! A93 A(22,21,45) 111.4001 -DE/DX = 0.0 ! ! A94 A(44,21,45) 108.6506 -DE/DX = 0.0 ! ! A95 A(21,22,23) 108.6903 -DE/DX = 0.0 ! ! A96 A(21,22,46) 110.7355 -DE/DX = 0.0 ! ! A97 A(21,22,47) 111.4395 -DE/DX = 0.0 ! ! A98 A(23,22,46) 109.1075 -DE/DX = 0.0 ! ! A99 A(23,22,47) 107.6462 -DE/DX = 0.0 ! ! A100 A(46,22,47) 109.1436 -DE/DX = 0.0 ! ! A101 A(14,23,22) 99.3126 -DE/DX = 0.0 ! ! A102 A(5,24,48) 114.0665 -DE/DX = 0.0 ! ! A103 A(5,24,49) 109.929 -DE/DX = 0.0 ! ! A104 A(5,24,50) 109.7417 -DE/DX = 0.0 ! ! A105 A(48,24,49) 107.509 -DE/DX = 0.0 ! ! A106 A(48,24,50) 107.5361 -DE/DX = 0.0 ! ! A107 A(49,24,50) 107.845 -DE/DX = 0.0 ! ! A108 A(5,25,51) 113.3278 -DE/DX = 0.0 ! ! A109 A(5,25,52) 110.1133 -DE/DX = 0.0 ! ! A110 A(5,25,53) 109.477 -DE/DX = 0.0 ! ! A111 A(51,25,52) 108.3683 -DE/DX = 0.0 ! ! A112 A(51,25,53) 107.9693 -DE/DX = 0.0 ! ! A113 A(52,25,53) 107.3925 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -2.1204 -DE/DX = 0.0 ! ! D2 D(3,1,2,28) -125.2697 -DE/DX = 0.0 ! ! D3 D(3,1,2,29) 115.677 -DE/DX = 0.0 ! ! D4 D(26,1,2,4) -121.3742 -DE/DX = 0.0 ! ! D5 D(26,1,2,28) 115.4764 -DE/DX = 0.0 ! ! D6 D(26,1,2,29) -3.5769 -DE/DX = 0.0 ! ! D7 D(27,1,2,4) 119.3112 -DE/DX = 0.0 ! ! D8 D(27,1,2,28) -3.8381 -DE/DX = 0.0 ! ! D9 D(27,1,2,29) -122.8915 -DE/DX = 0.0 ! ! D10 D(2,1,3,5) -29.1722 -DE/DX = 0.0 ! ! D11 D(2,1,3,6) 95.1907 -DE/DX = 0.0 ! ! D12 D(2,1,3,30) -146.9309 -DE/DX = 0.0 ! ! D13 D(26,1,3,5) 90.5978 -DE/DX = 0.0 ! ! D14 D(26,1,3,6) -145.0394 -DE/DX = 0.0 ! ! D15 D(26,1,3,30) -27.161 -DE/DX = 0.0 ! ! D16 D(27,1,3,5) -151.021 -DE/DX = 0.0 ! ! D17 D(27,1,3,6) -26.6582 -DE/DX = 0.0 ! ! D18 D(27,1,3,30) 91.2202 -DE/DX = 0.0 ! ! D19 D(1,2,4,5) 34.2765 -DE/DX = 0.0 ! ! D20 D(1,2,4,9) -124.7339 -DE/DX = 0.0 ! ! D21 D(28,2,4,5) 157.1778 -DE/DX = 0.0 ! ! D22 D(28,2,4,9) -1.8325 -DE/DX = 0.0 ! ! D23 D(29,2,4,5) -84.0263 -DE/DX = 0.0 ! ! D24 D(29,2,4,9) 116.9633 -DE/DX = 0.0 ! ! D25 D(1,3,5,4) 47.6091 -DE/DX = 0.0 ! ! D26 D(1,3,5,24) -69.1067 -DE/DX = 0.0 ! ! D27 D(1,3,5,25) 170.317 -DE/DX = 0.0 ! ! D28 D(6,3,5,4) -75.8674 -DE/DX = 0.0 ! ! D29 D(6,3,5,24) 167.4168 -DE/DX = 0.0 ! ! D30 D(6,3,5,25) 46.8405 -DE/DX = 0.0 ! ! D31 D(30,3,5,4) 165.4562 -DE/DX = 0.0 ! ! D32 D(30,3,5,24) 48.7404 -DE/DX = 0.0 ! ! D33 D(30,3,5,25) -71.8359 -DE/DX = 0.0 ! ! D34 D(1,3,6,7) -80.4947 -DE/DX = 0.0 ! ! D35 D(1,3,6,31) 160.5887 -DE/DX = 0.0 ! ! D36 D(1,3,6,32) 45.6902 -DE/DX = 0.0 ! ! D37 D(5,3,6,7) 37.3011 -DE/DX = 0.0 ! ! D38 D(5,3,6,31) -81.6154 -DE/DX = 0.0 ! ! D39 D(5,3,6,32) 163.486 -DE/DX = 0.0 ! ! D40 D(30,3,6,7) 158.7204 -DE/DX = 0.0 ! ! D41 D(30,3,6,31) 39.8038 -DE/DX = 0.0 ! ! D42 D(30,3,6,32) -75.0947 -DE/DX = 0.0 ! ! D43 D(2,4,5,3) -50.9565 -DE/DX = 0.0 ! ! D44 D(2,4,5,24) 63.6109 -DE/DX = 0.0 ! ! D45 D(2,4,5,25) -172.0193 -DE/DX = 0.0 ! ! D46 D(9,4,5,3) 108.7469 -DE/DX = 0.0 ! ! D47 D(9,4,5,24) -136.6856 -DE/DX = 0.0 ! ! D48 D(9,4,5,25) -12.3159 -DE/DX = 0.0 ! ! D49 D(2,4,9,10) 173.2291 -DE/DX = 0.0 ! ! D50 D(2,4,9,11) 2.3226 -DE/DX = 0.0 ! ! D51 D(5,4,9,10) 17.7072 -DE/DX = 0.0 ! ! D52 D(5,4,9,11) -153.1993 -DE/DX = 0.0 ! ! D53 D(3,5,24,48) 54.9891 -DE/DX = 0.0 ! ! D54 D(3,5,24,49) -65.8358 -DE/DX = 0.0 ! ! D55 D(3,5,24,50) 175.7115 -DE/DX = 0.0 ! ! D56 D(4,5,24,48) -50.2272 -DE/DX = 0.0 ! ! D57 D(4,5,24,49) -171.0521 -DE/DX = 0.0 ! ! D58 D(4,5,24,50) 70.4951 -DE/DX = 0.0 ! ! D59 D(25,5,24,48) -179.8668 -DE/DX = 0.0 ! ! D60 D(25,5,24,49) 59.3083 -DE/DX = 0.0 ! ! D61 D(25,5,24,50) -59.1445 -DE/DX = 0.0 ! ! D62 D(3,5,25,51) -54.5332 -DE/DX = 0.0 ! ! D63 D(3,5,25,52) -176.0932 -DE/DX = 0.0 ! ! D64 D(3,5,25,53) 66.0563 -DE/DX = 0.0 ! ! D65 D(4,5,25,51) 55.7001 -DE/DX = 0.0 ! ! D66 D(4,5,25,52) -65.8599 -DE/DX = 0.0 ! ! D67 D(4,5,25,53) 176.2895 -DE/DX = 0.0 ! ! D68 D(24,5,25,51) -176.9469 -DE/DX = 0.0 ! ! D69 D(24,5,25,52) 61.4931 -DE/DX = 0.0 ! ! D70 D(24,5,25,53) -56.3574 -DE/DX = 0.0 ! ! D71 D(3,6,7,8) -98.955 -DE/DX = 0.0 ! ! D72 D(3,6,7,13) 95.221 -DE/DX = 0.0 ! ! D73 D(31,6,7,8) 22.1413 -DE/DX = 0.0 ! ! D74 D(31,6,7,13) -143.6827 -DE/DX = 0.0 ! ! D75 D(32,6,7,8) 135.4566 -DE/DX = 0.0 ! ! D76 D(32,6,7,13) -30.3674 -DE/DX = 0.0 ! ! D77 D(6,7,13,12) -139.0425 -DE/DX = 0.0 ! ! D78 D(6,7,13,17) -13.9197 -DE/DX = 0.0 ! ! D79 D(6,7,13,18) 102.3783 -DE/DX = 0.0 ! ! D80 D(8,7,13,12) 54.8771 -DE/DX = 0.0 ! ! D81 D(8,7,13,17) 179.9999 -DE/DX = 0.0 ! ! D82 D(8,7,13,18) -63.7021 -DE/DX = 0.0 ! ! D83 D(4,9,11,12) 106.1383 -DE/DX = 0.0 ! ! D84 D(4,9,11,33) -17.9908 -DE/DX = 0.0 ! ! D85 D(4,9,11,34) -135.0058 -DE/DX = 0.0 ! ! D86 D(10,9,11,12) -65.0263 -DE/DX = 0.0 ! ! D87 D(10,9,11,33) 170.8445 -DE/DX = 0.0 ! ! D88 D(10,9,11,34) 53.8295 -DE/DX = 0.0 ! ! D89 D(9,11,12,13) -49.9216 -DE/DX = 0.0 ! ! D90 D(9,11,12,14) -175.3435 -DE/DX = 0.0 ! ! D91 D(9,11,12,19) 67.799 -DE/DX = 0.0 ! ! D92 D(33,11,12,13) 74.4486 -DE/DX = 0.0 ! ! D93 D(33,11,12,14) -50.9733 -DE/DX = 0.0 ! ! D94 D(33,11,12,19) -167.8307 -DE/DX = 0.0 ! ! D95 D(34,11,12,13) -170.3498 -DE/DX = 0.0 ! ! D96 D(34,11,12,14) 64.2283 -DE/DX = 0.0 ! ! D97 D(34,11,12,19) -52.6291 -DE/DX = 0.0 ! ! D98 D(11,12,13,7) 59.8689 -DE/DX = 0.0 ! ! D99 D(11,12,13,17) -68.9634 -DE/DX = 0.0 ! ! D100 D(11,12,13,18) 169.6606 -DE/DX = 0.0 ! ! D101 D(14,12,13,7) -176.8559 -DE/DX = 0.0 ! ! D102 D(14,12,13,17) 54.3117 -DE/DX = 0.0 ! ! D103 D(14,12,13,18) -67.0642 -DE/DX = 0.0 ! ! D104 D(19,12,13,7) -58.0147 -DE/DX = 0.0 ! ! D105 D(19,12,13,17) 173.153 -DE/DX = 0.0 ! ! D106 D(19,12,13,18) 51.7771 -DE/DX = 0.0 ! ! D107 D(11,12,14,15) 73.2202 -DE/DX = 0.0 ! ! D108 D(11,12,14,20) -162.4492 -DE/DX = 0.0 ! ! D109 D(11,12,14,23) -46.4446 -DE/DX = 0.0 ! ! D110 D(13,12,14,15) -52.594 -DE/DX = 0.0 ! ! D111 D(13,12,14,20) 71.7365 -DE/DX = 0.0 ! ! D112 D(13,12,14,23) -172.2588 -DE/DX = 0.0 ! ! D113 D(19,12,14,15) -170.6274 -DE/DX = 0.0 ! ! D114 D(19,12,14,20) -46.2968 -DE/DX = 0.0 ! ! D115 D(19,12,14,23) 69.7078 -DE/DX = 0.0 ! ! D116 D(7,13,17,16) -179.4018 -DE/DX = 0.0 ! ! D117 D(7,13,17,39) -58.6489 -DE/DX = 0.0 ! ! D118 D(7,13,17,40) 58.7311 -DE/DX = 0.0 ! ! D119 D(12,13,17,16) -54.8642 -DE/DX = 0.0 ! ! D120 D(12,13,17,39) 65.8887 -DE/DX = 0.0 ! ! D121 D(12,13,17,40) -176.7313 -DE/DX = 0.0 ! ! D122 D(18,13,17,16) 69.2568 -DE/DX = 0.0 ! ! D123 D(18,13,17,39) -169.9903 -DE/DX = 0.0 ! ! D124 D(18,13,17,40) -52.6103 -DE/DX = 0.0 ! ! D125 D(7,13,18,41) -52.1558 -DE/DX = 0.0 ! ! D126 D(7,13,18,42) -170.937 -DE/DX = 0.0 ! ! D127 D(7,13,18,43) 66.5826 -DE/DX = 0.0 ! ! D128 D(12,13,18,41) -167.5836 -DE/DX = 0.0 ! ! D129 D(12,13,18,42) 73.6352 -DE/DX = 0.0 ! ! D130 D(12,13,18,43) -48.8452 -DE/DX = 0.0 ! ! D131 D(17,13,18,41) 70.1274 -DE/DX = 0.0 ! ! D132 D(17,13,18,42) -48.6538 -DE/DX = 0.0 ! ! D133 D(17,13,18,43) -171.1342 -DE/DX = 0.0 ! ! D134 D(12,14,15,16) 51.921 -DE/DX = 0.0 ! ! D135 D(12,14,15,35) 175.6704 -DE/DX = 0.0 ! ! D136 D(12,14,15,36) -69.3063 -DE/DX = 0.0 ! ! D137 D(20,14,15,16) -72.9569 -DE/DX = 0.0 ! ! D138 D(20,14,15,35) 50.7925 -DE/DX = 0.0 ! ! D139 D(20,14,15,36) 165.8158 -DE/DX = 0.0 ! ! D140 D(23,14,15,16) 172.7337 -DE/DX = 0.0 ! ! D141 D(23,14,15,35) -63.5169 -DE/DX = 0.0 ! ! D142 D(23,14,15,36) 51.5064 -DE/DX = 0.0 ! ! D143 D(12,14,20,21) 153.753 -DE/DX = 0.0 ! ! D144 D(15,14,20,21) -82.0732 -DE/DX = 0.0 ! ! D145 D(23,14,20,21) 34.4572 -DE/DX = 0.0 ! ! D146 D(12,14,23,22) -133.4859 -DE/DX = 0.0 ! ! D147 D(15,14,23,22) 105.381 -DE/DX = 0.0 ! ! D148 D(20,14,23,22) -13.0124 -DE/DX = 0.0 ! ! D149 D(14,15,16,17) -53.466 -DE/DX = 0.0 ! ! D150 D(14,15,16,37) 69.7188 -DE/DX = 0.0 ! ! D151 D(14,15,16,38) -174.5724 -DE/DX = 0.0 ! ! D152 D(35,15,16,17) -176.7368 -DE/DX = 0.0 ! ! D153 D(35,15,16,37) -53.5521 -DE/DX = 0.0 ! ! D154 D(35,15,16,38) 62.1567 -DE/DX = 0.0 ! ! D155 D(36,15,16,17) 67.163 -DE/DX = 0.0 ! ! D156 D(36,15,16,37) -169.6522 -DE/DX = 0.0 ! ! D157 D(36,15,16,38) -53.9434 -DE/DX = 0.0 ! ! D158 D(15,16,17,13) 55.0503 -DE/DX = 0.0 ! ! D159 D(15,16,17,39) -66.7393 -DE/DX = 0.0 ! ! D160 D(15,16,17,40) 177.2728 -DE/DX = 0.0 ! ! D161 D(37,16,17,13) -67.4929 -DE/DX = 0.0 ! ! D162 D(37,16,17,39) 170.7175 -DE/DX = 0.0 ! ! D163 D(37,16,17,40) 54.7296 -DE/DX = 0.0 ! ! D164 D(38,16,17,13) 175.9315 -DE/DX = 0.0 ! ! D165 D(38,16,17,39) 54.1419 -DE/DX = 0.0 ! ! D166 D(38,16,17,40) -61.846 -DE/DX = 0.0 ! ! D167 D(14,20,21,22) -50.5382 -DE/DX = 0.0 ! ! D168 D(14,20,21,44) -170.8482 -DE/DX = 0.0 ! ! D169 D(14,20,21,45) 70.989 -DE/DX = 0.0 ! ! D170 D(20,21,22,23) 45.8291 -DE/DX = 0.0 ! ! D171 D(20,21,22,46) -74.0102 -DE/DX = 0.0 ! ! D172 D(20,21,22,47) 164.2959 -DE/DX = 0.0 ! ! D173 D(44,21,22,23) 163.3445 -DE/DX = 0.0 ! ! D174 D(44,21,22,46) 43.5052 -DE/DX = 0.0 ! ! D175 D(44,21,22,47) -78.1887 -DE/DX = 0.0 ! ! D176 D(45,21,22,23) -74.9315 -DE/DX = 0.0 ! ! D177 D(45,21,22,46) 165.2292 -DE/DX = 0.0 ! ! D178 D(45,21,22,47) 43.5353 -DE/DX = 0.0 ! ! D179 D(21,22,23,14) -19.2187 -DE/DX = 0.0 ! ! D180 D(46,22,23,14) 101.6286 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 1627 Int= 0 D2E= 0 Chk= 35 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 19:43:53 2014.